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 1uds_1_A DATA FIRST_RESID 2 DATA SEQUENCE RSDGRKEDQL RPVSIQRDFL EYPEGSCLIS FGKTKVICTA SVIENVPNWL DATA SEQUENCE KGKGQGWITA EYSMLPRATQ QRTIRESVQG RIGGRTHEIQ RMIGRAMRTA DATA SEQUENCE VELTKIGERT IWVDCDVIQA DGGTATAAIT GAFVAVADAI IKLHKEGIIE DATA SEQUENCE ETPIKDFVAA VSVGIVNDRI LLDLNFEEDS AAQVDMNVVG TGSGRLSEVH DATA SEQUENCE TMGEEYSFTK DELIKMLDLA QKGINELIEL QKKLYVIQDG KWERSELKEV DATA SEQUENCE SSTT 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.295 176.300 -0.008 0.000 0.893 2 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 2 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 3 S N 0.820 116.517 115.700 -0.005 0.000 2.412 3 S HA -0.320 4.149 4.470 -0.001 0.000 0.246 3 S C 1.265 175.868 174.600 0.004 0.000 1.073 3 S CA 2.300 60.501 58.200 0.002 0.000 1.186 3 S CB -0.576 62.629 63.200 0.008 0.000 1.084 3 S HN 0.875 nan 8.310 nan 0.000 0.434 4 D N 1.155 121.558 120.400 0.006 0.000 2.371 4 D HA 0.235 4.874 4.640 -0.001 0.000 0.234 4 D C 1.384 177.684 176.300 0.001 0.000 1.049 4 D CA 0.724 54.728 54.000 0.006 0.000 0.907 4 D CB -1.053 39.753 40.800 0.010 0.000 0.891 4 D HN 0.898 nan 8.370 nan 0.000 0.531 5 G N 0.485 109.283 108.800 -0.003 0.000 2.162 5 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.260 5 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.260 5 G C 0.321 175.215 174.900 -0.009 0.000 0.976 5 G CA 0.219 45.316 45.100 -0.005 0.000 0.655 5 G HN 0.683 nan 8.290 nan 0.000 0.533 6 R N 0.679 121.173 120.500 -0.011 0.000 2.490 6 R HA 0.537 4.877 4.340 -0.001 0.000 0.278 6 R C 0.843 177.131 176.300 -0.020 0.000 1.069 6 R CA -0.462 55.628 56.100 -0.016 0.000 1.080 6 R CB 0.427 30.717 30.300 -0.017 0.000 1.030 6 R HN 0.262 nan 8.270 nan 0.000 0.491 7 K N 1.690 122.075 120.400 -0.024 0.000 2.149 7 K HA -0.002 4.317 4.320 -0.001 0.000 0.245 7 K C 0.857 177.439 176.600 -0.030 0.000 1.024 7 K CA -0.166 56.105 56.287 -0.025 0.000 0.899 7 K CB 0.586 33.071 32.500 -0.026 0.000 1.038 7 K HN 0.643 nan 8.250 nan 0.000 0.496 8 E N 0.941 121.122 120.200 -0.030 0.000 2.150 8 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 8 E C 0.514 177.090 176.600 -0.039 0.000 0.985 8 E CA 1.130 57.509 56.400 -0.035 0.000 0.814 8 E CB 0.102 29.782 29.700 -0.034 0.000 0.752 8 E HN 0.533 nan 8.360 nan 0.000 0.466 9 D N 0.403 120.780 120.400 -0.038 0.000 2.525 9 D HA -0.041 4.598 4.640 -0.001 0.000 0.229 9 D C -0.026 176.245 176.300 -0.049 0.000 1.202 9 D CA -0.093 53.881 54.000 -0.043 0.000 0.828 9 D CB -0.075 40.703 40.800 -0.038 0.000 1.008 9 D HN 0.049 nan 8.370 nan 0.000 0.493 10 Q N 0.863 120.633 119.800 -0.049 0.000 2.316 10 Q HA 0.406 4.745 4.340 -0.001 0.000 0.264 10 Q C -0.697 175.261 176.000 -0.070 0.000 0.987 10 Q CA -0.779 54.990 55.803 -0.056 0.000 0.852 10 Q CB 1.744 30.455 28.738 -0.044 0.000 1.287 10 Q HN 0.137 nan 8.270 nan 0.000 0.448 11 L N 2.744 123.909 121.223 -0.096 0.000 2.472 11 L HA 0.346 4.686 4.340 -0.001 0.000 0.260 11 L C 0.594 177.398 176.870 -0.109 0.000 1.209 11 L CA -0.376 54.380 54.840 -0.140 0.000 0.817 11 L CB 0.467 42.400 42.059 -0.210 0.000 1.106 11 L HN 0.687 nan 8.230 nan 0.000 0.479 12 R N 0.980 121.412 120.500 -0.113 0.000 2.652 12 R HA 0.255 4.595 4.340 -0.001 0.000 0.272 12 R C -2.312 173.952 176.300 -0.060 0.000 1.162 12 R CA -1.249 54.820 56.100 -0.052 0.000 1.199 12 R CB -0.281 30.020 30.300 0.003 0.000 1.166 12 R HN 0.334 nan 8.270 nan 0.000 0.597 13 P HA 0.019 nan 4.420 nan 0.000 0.267 13 P C -1.081 176.227 177.300 0.013 0.000 1.209 13 P CA 0.180 63.276 63.100 -0.007 0.000 0.763 13 P CB 0.628 32.334 31.700 0.011 0.000 0.816 14 V N 3.293 123.206 119.914 -0.002 0.000 2.483 14 V HA 0.560 4.680 4.120 -0.001 0.000 0.295 14 V C 0.212 176.354 176.094 0.079 0.000 1.035 14 V CA -0.208 62.125 62.300 0.055 0.000 0.896 14 V CB 1.782 33.589 31.823 -0.026 0.000 0.986 14 V HN 0.500 nan 8.190 nan 0.000 0.447 15 S N 4.910 120.683 115.700 0.121 0.000 2.571 15 S HA 0.767 5.237 4.470 -0.001 0.000 0.284 15 S C -1.140 173.515 174.600 0.091 0.000 1.128 15 S CA -0.520 57.730 58.200 0.083 0.000 0.970 15 S CB 0.921 64.154 63.200 0.056 0.000 1.039 15 S HN 0.545 nan 8.310 nan 0.000 0.485 16 I N 3.954 124.573 120.570 0.083 0.000 2.447 16 I HA 0.426 4.596 4.170 -0.001 0.000 0.287 16 I C -0.413 175.740 176.117 0.060 0.000 1.023 16 I CA -0.484 60.865 61.300 0.081 0.000 1.083 16 I CB 2.026 40.103 38.000 0.129 0.000 1.245 16 I HN 0.548 nan 8.210 nan 0.000 0.434 17 Q N 7.031 126.853 119.800 0.037 0.000 2.357 17 Q HA 0.436 4.776 4.340 -0.001 0.000 0.266 17 Q C -0.683 175.372 176.000 0.091 0.000 1.021 17 Q CA -0.881 54.960 55.803 0.063 0.000 0.784 17 Q CB 1.669 30.454 28.738 0.078 0.000 1.243 17 Q HN 0.714 nan 8.270 nan 0.000 0.465 18 R N 2.032 122.585 120.500 0.087 0.000 2.546 18 R HA 0.357 4.697 4.340 -0.001 0.000 0.266 18 R C -0.511 175.860 176.300 0.117 0.000 1.086 18 R CA -0.296 55.860 56.100 0.094 0.000 1.160 18 R CB 0.488 30.819 30.300 0.051 0.000 1.138 18 R HN 0.498 nan 8.270 nan 0.000 0.567 19 D N -0.615 119.852 120.400 0.113 0.000 2.772 19 D HA -0.207 4.433 4.640 -0.001 0.000 0.233 19 D C -0.138 176.237 176.300 0.125 0.000 1.143 19 D CA 0.821 54.878 54.000 0.096 0.000 0.700 19 D CB -1.134 39.700 40.800 0.056 0.000 1.076 19 D HN 0.583 nan 8.370 nan 0.000 0.430 20 F N 0.211 120.167 119.950 0.010 0.000 2.186 20 F HA 0.072 4.599 4.527 -0.000 0.000 0.299 20 F C 0.981 176.775 175.800 -0.010 0.000 1.090 20 F CA 1.189 59.190 58.000 0.002 0.000 1.307 20 F CB 0.258 39.262 39.000 0.007 0.000 1.019 20 F HN 0.063 nan 8.300 nan 0.000 0.489 21 L N -0.710 120.511 121.223 -0.004 0.000 2.323 21 L HA 0.309 4.649 4.340 -0.001 0.000 0.265 21 L C 0.852 177.694 176.870 -0.047 0.000 1.012 21 L CA -0.775 53.999 54.840 -0.109 0.000 0.820 21 L CB 1.937 43.981 42.059 -0.025 0.000 1.334 21 L HN -0.276 nan 8.230 nan 0.000 0.427 22 E N -0.236 119.904 120.200 -0.100 0.000 2.102 22 E HA -0.036 4.313 4.350 -0.001 0.000 0.190 22 E C 1.545 178.236 176.600 0.152 0.000 0.971 22 E CA 1.063 57.453 56.400 -0.017 0.000 0.821 22 E CB 0.040 29.692 29.700 -0.080 0.000 0.777 22 E HN 0.490 nan 8.360 nan 0.000 0.460 23 Y N 0.656 120.954 120.300 -0.003 0.000 2.200 23 Y HA -0.016 4.533 4.550 -0.001 0.000 0.290 23 Y C -0.859 175.050 175.900 0.016 0.000 1.137 23 Y CA -0.456 57.647 58.100 0.004 0.000 1.163 23 Y CB -1.124 37.337 38.460 0.001 0.000 0.988 23 Y HN 0.074 nan 8.280 nan 0.000 0.518 24 P HA 0.015 nan 4.420 nan 0.000 0.272 24 P C 0.038 177.396 177.300 0.096 0.000 1.223 24 P CA 0.267 63.444 63.100 0.128 0.000 0.784 24 P CB 0.802 32.575 31.700 0.122 0.000 0.923 25 E N 0.237 120.479 120.200 0.071 0.000 2.204 25 E HA 0.051 4.400 4.350 -0.001 0.000 0.195 25 E C 0.965 177.595 176.600 0.050 0.000 0.990 25 E CA 1.120 57.550 56.400 0.051 0.000 0.821 25 E CB -0.284 29.436 29.700 0.033 0.000 0.750 25 E HN 0.613 nan 8.360 nan 0.000 0.477 26 G N -0.904 107.928 108.800 0.054 0.000 2.719 26 G HA2 0.547 4.506 3.960 -0.001 0.000 0.298 26 G HA3 0.547 4.506 3.960 -0.001 0.000 0.298 26 G C -1.210 173.732 174.900 0.070 0.000 1.411 26 G CA -0.213 44.917 45.100 0.050 0.000 0.991 26 G HN 0.105 nan 8.290 nan 0.000 0.509 27 S N -1.371 114.381 115.700 0.087 0.000 2.543 27 S HA 0.777 5.247 4.470 -0.001 0.000 0.274 27 S C -0.486 174.194 174.600 0.133 0.000 1.149 27 S CA -0.324 57.945 58.200 0.115 0.000 0.866 27 S CB 1.147 64.437 63.200 0.150 0.000 1.111 27 S HN 2.394 nan 8.310 nan 0.000 0.457 28 C N 1.277 120.643 119.300 0.109 0.000 3.311 28 C HA 0.873 5.333 4.460 -0.001 0.000 0.325 28 C C -1.674 173.236 174.990 -0.133 0.000 1.352 28 C CA -0.848 58.205 59.018 0.058 0.000 1.308 28 C CB 0.332 28.105 27.740 0.056 0.000 1.619 28 C HN 1.402 nan 8.230 nan 0.000 0.469 29 L N 2.800 123.838 121.223 -0.308 0.000 2.319 29 L HA 0.815 5.155 4.340 -0.001 0.000 0.281 29 L C -0.671 176.056 176.870 -0.237 0.000 1.005 29 L CA -0.476 54.043 54.840 -0.535 0.000 0.828 29 L CB 0.934 42.327 42.059 -1.109 0.000 1.227 29 L HN 0.929 nan 8.230 nan 0.000 0.415 30 I N 4.243 124.713 120.570 -0.167 0.000 2.562 30 I HA 0.784 4.954 4.170 -0.001 0.000 0.301 30 I C -0.801 175.270 176.117 -0.076 0.000 1.003 30 I CA -0.116 61.142 61.300 -0.070 0.000 1.127 30 I CB 1.911 39.882 38.000 -0.049 0.000 1.304 30 I HN 0.847 nan 8.210 nan 0.000 0.446 31 S N 5.667 121.388 115.700 0.035 0.000 2.575 31 S HA 0.567 5.037 4.470 -0.001 0.000 0.278 31 S C -1.247 173.544 174.600 0.319 0.000 1.139 31 S CA -0.638 57.605 58.200 0.071 0.000 0.954 31 S CB 1.308 64.530 63.200 0.037 0.000 1.054 31 S HN 0.386 nan 8.310 nan 0.000 0.483 32 F N 2.763 122.717 119.950 0.006 0.000 2.359 32 F HA 0.701 5.228 4.527 -0.000 0.000 0.370 32 F C 1.354 177.161 175.800 0.012 0.000 1.077 32 F CA 0.011 58.018 58.000 0.013 0.000 1.136 32 F CB 0.592 39.604 39.000 0.020 0.000 1.387 32 F HN 1.268 nan 8.300 nan 0.000 0.468 33 G N 3.937 112.840 108.800 0.172 0.000 2.561 33 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.289 33 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.289 33 G C 1.174 176.122 174.900 0.080 0.000 1.169 33 G CA 0.075 45.236 45.100 0.102 0.000 0.980 33 G HN 0.380 nan 8.290 nan 0.000 0.550 34 K N 1.083 121.524 120.400 0.067 0.000 2.459 34 K HA 0.139 4.459 4.320 -0.001 0.000 0.193 34 K C 1.131 177.749 176.600 0.031 0.000 1.030 34 K CA 0.671 56.983 56.287 0.041 0.000 1.026 34 K CB -0.136 32.384 32.500 0.033 0.000 0.809 34 K HN 0.408 nan 8.250 nan 0.000 0.504 35 T N 3.133 117.719 114.554 0.052 0.000 2.752 35 T HA 0.164 4.513 4.350 -0.001 0.000 0.295 35 T C -0.044 174.641 174.700 -0.025 0.000 0.923 35 T CA 0.112 62.223 62.100 0.018 0.000 1.112 35 T CB 0.471 69.363 68.868 0.040 0.000 0.884 35 T HN 0.003 nan 8.240 nan 0.000 0.525 36 K N 2.720 123.086 120.400 -0.058 0.000 2.397 36 K HA 0.690 5.010 4.320 -0.001 0.000 0.253 36 K C -1.352 175.175 176.600 -0.122 0.000 0.932 36 K CA -0.907 55.326 56.287 -0.091 0.000 0.795 36 K CB 2.554 35.009 32.500 -0.076 0.000 1.159 36 K HN 0.255 nan 8.250 nan 0.000 0.424 37 V N 3.901 123.723 119.914 -0.153 0.000 2.623 37 V HA 0.401 4.521 4.120 -0.001 0.000 0.304 37 V C -0.388 175.609 176.094 -0.161 0.000 1.054 37 V CA -0.876 61.335 62.300 -0.149 0.000 0.882 37 V CB 1.902 33.642 31.823 -0.138 0.000 1.002 37 V HN 0.685 nan 8.190 nan 0.000 0.424 38 I N 3.621 124.110 120.570 -0.135 0.000 2.325 38 I HA 0.357 4.527 4.170 -0.001 0.000 0.291 38 I C -0.375 175.715 176.117 -0.045 0.000 1.019 38 I CA 0.033 61.263 61.300 -0.118 0.000 1.302 38 I CB 0.899 38.882 38.000 -0.030 0.000 1.401 38 I HN 0.554 nan 8.210 nan 0.000 0.485 39 C N 4.599 123.883 119.300 -0.027 0.000 2.301 39 C HA 0.616 5.076 4.460 -0.001 0.000 0.323 39 C C 0.545 175.563 174.990 0.046 0.000 1.265 39 C CA -0.561 58.462 59.018 0.009 0.000 1.503 39 C CB 0.614 28.355 27.740 0.002 0.000 2.195 39 C HN 0.806 nan 8.230 nan 0.000 0.477 40 T N 0.125 114.718 114.554 0.065 0.000 2.908 40 T HA 0.862 5.212 4.350 -0.001 0.000 0.290 40 T C -0.676 174.072 174.700 0.080 0.000 1.034 40 T CA -0.514 61.640 62.100 0.089 0.000 1.010 40 T CB 1.947 70.889 68.868 0.123 0.000 1.068 40 T HN 1.003 nan 8.240 nan 0.000 0.481 41 A N 1.753 124.618 122.820 0.076 0.000 2.357 41 A HA 0.721 5.040 4.320 -0.001 0.000 0.295 41 A C -0.293 177.345 177.584 0.091 0.000 1.121 41 A CA -0.783 51.292 52.037 0.063 0.000 0.742 41 A CB 1.206 20.206 19.000 -0.001 0.000 1.181 41 A HN 0.810 nan 8.150 nan 0.000 0.454 42 S N 0.936 116.722 115.700 0.144 0.000 2.482 42 S HA 0.566 5.035 4.470 -0.001 0.000 0.303 42 S C -0.222 174.453 174.600 0.125 0.000 1.091 42 S CA -0.559 57.719 58.200 0.130 0.000 1.057 42 S CB 1.670 64.957 63.200 0.144 0.000 1.031 42 S HN 0.611 nan 8.310 nan 0.000 0.485 43 V N 4.320 124.277 119.914 0.072 0.000 2.498 43 V HA 0.374 4.494 4.120 -0.001 0.000 0.279 43 V C -0.337 175.786 176.094 0.049 0.000 1.048 43 V CA -0.472 61.865 62.300 0.061 0.000 0.967 43 V CB 0.707 32.549 31.823 0.031 0.000 0.988 43 V HN 0.689 nan 8.190 nan 0.000 0.473 44 I N 4.008 124.619 120.570 0.068 0.000 2.362 44 I HA 0.346 4.516 4.170 -0.001 0.000 0.289 44 I C 0.690 176.826 176.117 0.032 0.000 0.994 44 I CA -0.624 60.698 61.300 0.035 0.000 1.158 44 I CB 1.691 39.722 38.000 0.051 0.000 1.315 44 I HN 0.581 nan 8.210 nan 0.000 0.451 45 E N 4.415 124.619 120.200 0.006 0.000 2.888 45 E HA 0.042 4.392 4.350 -0.001 0.000 0.271 45 E C -0.235 176.366 176.600 0.000 0.000 1.527 45 E CA 0.157 56.559 56.400 0.002 0.000 1.700 45 E CB -0.342 29.353 29.700 -0.009 0.000 1.410 45 E HN 0.555 nan 8.360 nan 0.000 0.445 46 N N -1.498 117.210 118.700 0.014 0.000 3.106 46 N HA 0.380 5.120 4.740 -0.001 0.000 0.253 46 N C -1.815 173.706 175.510 0.018 0.000 1.506 46 N CA -0.674 52.379 53.050 0.004 0.000 0.876 46 N CB 1.592 40.078 38.487 -0.002 0.000 1.452 46 N HN -0.135 nan 8.380 nan 0.000 0.542 47 V N 0.839 120.742 119.914 -0.018 0.000 3.114 47 V HA 0.635 4.755 4.120 -0.001 0.000 0.308 47 V C -2.363 173.660 176.094 -0.119 0.000 1.168 47 V CA -1.684 60.581 62.300 -0.059 0.000 1.015 47 V CB 2.292 34.040 31.823 -0.126 0.000 1.050 47 V HN 0.673 nan 8.190 nan 0.000 0.433 48 P HA 0.190 nan 4.420 nan 0.000 0.268 48 P C 0.662 177.789 177.300 -0.289 0.000 1.204 48 P CA 0.032 63.000 63.100 -0.220 0.000 0.768 48 P CB 0.381 31.867 31.700 -0.357 0.000 0.842 49 N N 2.595 121.250 118.700 -0.074 0.000 2.089 49 N HA -0.198 4.541 4.740 -0.001 0.000 0.198 49 N C 1.495 176.973 175.510 -0.054 0.000 1.017 49 N CA 1.554 54.581 53.050 -0.039 0.000 0.880 49 N CB -0.382 38.130 38.487 0.042 0.000 1.042 49 N HN 0.685 nan 8.380 nan 0.000 0.446 50 W N 0.658 121.878 121.300 -0.134 0.000 2.848 50 W HA 0.073 4.733 4.660 -0.001 0.000 0.241 50 W C 0.932 177.361 176.519 -0.151 0.000 1.289 50 W CA 0.048 57.310 57.345 -0.138 0.000 1.396 50 W CB -0.895 28.467 29.460 -0.163 0.000 1.138 50 W HN 0.039 nan 8.180 nan 0.000 0.677 51 L N 0.764 121.512 121.223 -0.793 0.000 2.672 51 L HA 0.144 4.483 4.340 -0.001 0.000 0.236 51 L C 1.208 177.862 176.870 -0.360 0.000 1.092 51 L CA -0.116 54.276 54.840 -0.745 0.000 0.887 51 L CB -0.352 41.077 42.059 -1.050 0.000 1.168 51 L HN -0.420 nan 8.230 nan 0.000 0.502 52 K N 1.388 121.629 120.400 -0.265 0.000 2.511 52 K HA -0.050 4.269 4.320 -0.001 0.000 0.277 52 K C 1.204 177.738 176.600 -0.111 0.000 1.025 52 K CA 1.132 57.329 56.287 -0.151 0.000 1.112 52 K CB -0.122 32.318 32.500 -0.100 0.000 0.859 52 K HN 0.364 nan 8.250 nan 0.000 0.485 53 G N 3.164 111.911 108.800 -0.088 0.000 2.189 53 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.267 53 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.267 53 G C 0.602 175.465 174.900 -0.062 0.000 0.975 53 G CA 0.682 45.745 45.100 -0.062 0.000 0.644 53 G HN 0.614 nan 8.290 nan 0.000 0.537 54 K N 0.768 121.115 120.400 -0.089 0.000 2.504 54 K HA 0.388 4.707 4.320 -0.001 0.000 0.199 54 K C 1.581 178.146 176.600 -0.058 0.000 1.028 54 K CA 0.271 56.514 56.287 -0.074 0.000 1.164 54 K CB -0.137 32.302 32.500 -0.102 0.000 0.877 54 K HN 1.190 nan 8.250 nan 0.000 0.508 55 G N 2.557 111.326 108.800 -0.052 0.000 2.393 55 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.299 55 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.299 55 G C -0.327 174.553 174.900 -0.032 0.000 0.990 55 G CA 0.684 45.763 45.100 -0.036 0.000 1.118 55 G HN 0.467 nan 8.290 nan 0.000 0.513 56 Q N -0.984 118.789 119.800 -0.045 0.000 2.482 56 Q HA 0.622 4.962 4.340 -0.001 0.000 0.286 56 Q C 0.306 176.296 176.000 -0.016 0.000 1.007 56 Q CA -0.323 55.465 55.803 -0.026 0.000 0.801 56 Q CB 1.368 30.091 28.738 -0.026 0.000 1.455 56 Q HN 0.710 nan 8.270 nan 0.000 0.398 57 G N 0.630 109.446 108.800 0.027 0.000 2.613 57 G HA2 0.565 4.525 3.960 -0.001 0.000 0.303 57 G HA3 0.565 4.525 3.960 -0.001 0.000 0.303 57 G C -1.782 173.234 174.900 0.193 0.000 1.312 57 G CA -0.489 44.650 45.100 0.065 0.000 1.036 57 G HN 0.547 nan 8.290 nan 0.000 0.513 58 W N -0.511 120.748 121.300 -0.070 0.000 3.083 58 W HA 0.655 5.314 4.660 -0.001 0.000 0.333 58 W C -1.883 174.623 176.519 -0.021 0.000 1.217 58 W CA -0.795 56.520 57.345 -0.050 0.000 1.170 58 W CB 1.773 31.195 29.460 -0.064 0.000 1.437 58 W HN 0.302 nan 8.180 nan 0.000 0.557 59 I N 3.401 123.493 120.570 -0.797 0.000 2.569 59 I HA 0.364 4.534 4.170 -0.001 0.000 0.290 59 I C -0.305 175.314 176.117 -0.829 0.000 1.088 59 I CA -0.448 60.500 61.300 -0.587 0.000 1.047 59 I CB 2.528 40.261 38.000 -0.445 0.000 1.237 59 I HN 0.176 nan 8.210 nan 0.000 0.421 60 T N 3.927 118.191 114.554 -0.484 0.000 2.883 60 T HA 0.862 5.212 4.350 -0.001 0.000 0.301 60 T C -1.641 172.728 174.700 -0.553 0.000 1.158 60 T CA -0.421 61.419 62.100 -0.433 0.000 1.007 60 T CB 1.977 70.743 68.868 -0.170 0.000 1.186 60 T HN 0.737 nan 8.240 nan 0.000 0.499 61 A N 2.020 124.548 122.820 -0.487 0.000 2.435 61 A HA 0.811 5.130 4.320 -0.001 0.000 0.304 61 A C -1.026 176.337 177.584 -0.369 0.000 1.064 61 A CA -0.651 51.110 52.037 -0.461 0.000 0.727 61 A CB 1.718 20.569 19.000 -0.248 0.000 1.284 61 A HN 0.797 nan 8.150 nan 0.000 0.415 62 E N 0.511 120.542 120.200 -0.282 0.000 2.199 62 E HA 0.534 4.884 4.350 -0.001 0.000 0.265 62 E C -1.999 174.658 176.600 0.095 0.000 0.882 62 E CA -0.436 55.941 56.400 -0.037 0.000 0.759 62 E CB 1.390 31.151 29.700 0.102 0.000 1.148 62 E HN 0.631 nan 8.360 nan 0.000 0.412 63 Y N 3.181 123.482 120.300 0.002 0.000 2.393 63 Y HA 0.555 5.104 4.550 -0.001 0.000 0.341 63 Y C -1.114 174.809 175.900 0.039 0.000 0.988 63 Y CA -0.432 57.674 58.100 0.011 0.000 1.078 63 Y CB 1.510 39.972 38.460 0.003 0.000 1.203 63 Y HN 0.532 nan 8.280 nan 0.000 0.453 64 S N 5.690 121.167 115.700 -0.372 0.000 2.541 64 S HA 0.540 5.009 4.470 -0.001 0.000 0.271 64 S C -1.253 173.084 174.600 -0.438 0.000 1.133 64 S CA -1.056 56.997 58.200 -0.244 0.000 0.876 64 S CB 1.740 64.893 63.200 -0.079 0.000 1.105 64 S HN 0.840 nan 8.310 nan 0.000 0.470 65 M N 3.421 122.877 119.600 -0.239 0.000 2.065 65 M HA 0.451 4.930 4.480 -0.001 0.000 0.332 65 M C -1.210 175.030 176.300 -0.101 0.000 0.988 65 M CA -0.690 54.492 55.300 -0.198 0.000 0.944 65 M CB 0.277 32.821 32.600 -0.095 0.000 1.357 65 M HN 0.776 nan 8.290 nan 0.000 0.388 66 L N 7.106 128.269 121.223 -0.099 0.000 2.678 66 L HA -0.088 4.252 4.340 -0.001 0.000 0.285 66 L C -1.393 175.449 176.870 -0.048 0.000 1.233 66 L CA -0.599 54.205 54.840 -0.059 0.000 0.920 66 L CB 0.130 42.157 42.059 -0.052 0.000 1.176 66 L HN 0.536 nan 8.230 nan 0.000 0.495 67 P HA -0.248 nan 4.420 nan 0.000 0.226 67 P C 0.289 177.567 177.300 -0.038 0.000 1.154 67 P CA 1.422 64.505 63.100 -0.028 0.000 0.901 67 P CB 0.059 31.748 31.700 -0.019 0.000 0.788 68 R N 0.022 120.499 120.500 -0.040 0.000 2.419 68 R HA 0.543 4.883 4.340 -0.001 0.000 0.305 68 R C -0.895 175.368 176.300 -0.061 0.000 1.242 68 R CA -0.451 55.621 56.100 -0.047 0.000 1.105 68 R CB -1.015 29.263 30.300 -0.037 0.000 1.116 68 R HN -0.002 nan 8.270 nan 0.000 0.523 69 A N 1.954 124.728 122.820 -0.078 0.000 2.515 69 A HA 0.495 4.815 4.320 -0.001 0.000 0.298 69 A C 0.168 177.656 177.584 -0.160 0.000 1.059 69 A CA -0.110 51.868 52.037 -0.097 0.000 0.698 69 A CB 1.224 20.177 19.000 -0.078 0.000 1.289 69 A HN 1.010 nan 8.150 nan 0.000 0.404 70 T N -0.569 113.860 114.554 -0.209 0.000 4.093 70 T HA -0.325 4.024 4.350 -0.001 0.000 0.334 70 T C 0.671 175.174 174.700 -0.328 0.000 0.773 70 T CA 2.599 64.457 62.100 -0.405 0.000 1.900 70 T CB -2.609 65.802 68.868 -0.761 0.000 1.911 70 T HN 2.690 nan 8.240 nan 0.000 0.844 71 Q N -2.401 117.292 119.800 -0.178 0.000 2.406 71 Q HA -0.349 3.990 4.340 -0.001 0.000 0.236 71 Q C 0.082 176.017 176.000 -0.108 0.000 0.799 71 Q CA 2.562 58.295 55.803 -0.116 0.000 1.286 71 Q CB -1.604 27.078 28.738 -0.094 0.000 1.615 71 Q HN 0.917 nan 8.270 nan 0.000 0.621 72 Q N 0.193 119.913 119.800 -0.134 0.000 3.207 72 Q HA 0.700 5.039 4.340 -0.001 0.000 0.224 72 Q C -1.230 174.728 176.000 -0.070 0.000 1.062 72 Q CA -0.635 55.109 55.803 -0.098 0.000 0.789 72 Q CB 0.955 29.623 28.738 -0.118 0.000 2.631 72 Q HN 0.311 nan 8.270 nan 0.000 0.409 73 R N -0.679 119.790 120.500 -0.052 0.000 2.360 73 R HA 0.544 4.884 4.340 -0.001 0.000 0.318 73 R C -1.414 174.869 176.300 -0.029 0.000 0.950 73 R CA 0.111 56.190 56.100 -0.035 0.000 0.837 73 R CB 1.072 31.360 30.300 -0.021 0.000 1.165 73 R HN 0.522 nan 8.270 nan 0.000 0.458 74 T N 6.051 120.588 114.554 -0.028 0.000 3.444 74 T HA 0.236 4.585 4.350 -0.001 0.000 0.265 74 T C 0.307 175.000 174.700 -0.011 0.000 1.537 74 T CA -0.450 61.640 62.100 -0.017 0.000 1.530 74 T CB -0.400 68.454 68.868 -0.023 0.000 0.958 74 T HN 0.578 nan 8.240 nan 0.000 0.684 75 I N 2.946 123.512 120.570 -0.006 0.000 2.828 75 I HA -0.007 4.163 4.170 -0.001 0.000 0.292 75 I C 0.986 177.106 176.117 0.004 0.000 1.206 75 I CA -0.026 61.273 61.300 -0.001 0.000 1.420 75 I CB 0.392 38.393 38.000 0.001 0.000 1.368 75 I HN 0.399 nan 8.210 nan 0.000 0.556 76 R N 5.971 126.474 120.500 0.004 0.000 3.127 76 R HA -0.021 4.319 4.340 -0.001 0.000 0.290 76 R C 0.636 176.949 176.300 0.021 0.000 1.089 76 R CA -0.178 55.929 56.100 0.012 0.000 1.188 76 R CB 0.147 30.454 30.300 0.012 0.000 1.175 76 R HN 0.611 nan 8.270 nan 0.000 0.550 77 E N 0.134 120.353 120.200 0.032 0.000 2.444 77 E HA 0.002 4.352 4.350 -0.001 0.000 0.191 77 E C 0.821 177.443 176.600 0.037 0.000 1.041 77 E CA 0.134 56.556 56.400 0.037 0.000 0.883 77 E CB 0.689 30.422 29.700 0.054 0.000 1.024 77 E HN 0.404 nan 8.360 nan 0.000 0.470 78 S N 0.425 116.143 115.700 0.031 0.000 2.310 78 S HA -0.023 4.447 4.470 -0.001 0.000 0.176 78 S C 1.213 175.826 174.600 0.022 0.000 1.002 78 S CA 0.216 58.433 58.200 0.028 0.000 1.105 78 S CB 0.004 63.219 63.200 0.025 0.000 0.852 78 S HN 0.041 nan 8.310 nan 0.000 0.475 79 V N 2.671 122.595 119.914 0.017 0.000 2.085 79 V HA 0.211 4.331 4.120 -0.001 0.000 0.282 79 V C 0.703 176.805 176.094 0.013 0.000 1.787 79 V CA 0.687 62.995 62.300 0.014 0.000 1.715 79 V CB -0.994 30.836 31.823 0.011 0.000 1.501 79 V HN 0.575 nan 8.190 nan 0.000 0.506 80 Q N 0.514 120.323 119.800 0.015 0.000 1.678 80 Q HA 0.445 4.785 4.340 -0.001 0.000 0.146 80 Q C 1.029 177.038 176.000 0.015 0.000 0.446 80 Q CA 0.777 56.588 55.803 0.014 0.000 0.743 80 Q CB 1.281 30.027 28.738 0.013 0.000 0.832 80 Q HN 0.465 nan 8.270 nan 0.000 0.227 81 G N 0.767 109.577 108.800 0.018 0.000 1.849 81 G HA2 0.020 3.980 3.960 -0.001 0.000 0.066 81 G HA3 0.020 3.980 3.960 -0.001 0.000 0.066 81 G C -1.018 173.893 174.900 0.019 0.000 0.986 81 G CA -0.547 44.565 45.100 0.019 0.000 1.081 81 G HN 0.171 nan 8.290 nan 0.000 0.306 82 R N 0.851 121.359 120.500 0.013 0.000 2.697 82 R HA 0.350 4.690 4.340 -0.001 0.000 0.265 82 R C -0.269 176.029 176.300 -0.004 0.000 1.009 82 R CA 0.113 56.216 56.100 0.007 0.000 1.099 82 R CB 0.420 30.722 30.300 0.003 0.000 0.965 82 R HN 0.526 nan 8.270 nan 0.000 0.428 83 I N 0.302 120.859 120.570 -0.021 0.000 2.493 83 I HA 0.383 4.553 4.170 -0.001 0.000 0.298 83 I C 0.203 176.236 176.117 -0.140 0.000 0.998 83 I CA -0.508 60.750 61.300 -0.071 0.000 1.137 83 I CB 1.875 39.831 38.000 -0.073 0.000 1.310 83 I HN 0.578 nan 8.210 nan 0.000 0.445 84 G N 3.808 112.513 108.800 -0.160 0.000 2.372 84 G HA2 0.369 4.329 3.960 -0.001 0.000 0.283 84 G HA3 0.369 4.329 3.960 -0.001 0.000 0.283 84 G C 0.749 175.485 174.900 -0.273 0.000 1.177 84 G CA -0.237 44.774 45.100 -0.149 0.000 0.842 84 G HN 0.929 nan 8.290 nan 0.000 0.503 85 G N 0.812 109.512 108.800 -0.166 0.000 2.776 85 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.209 85 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.209 85 G C 1.558 176.437 174.900 -0.035 0.000 1.145 85 G CA 0.307 45.340 45.100 -0.111 0.000 0.791 85 G HN 0.587 nan 8.290 nan 0.000 0.530 86 R N 0.116 120.590 120.500 -0.043 0.000 2.073 86 R HA -0.039 4.301 4.340 -0.001 0.000 0.229 86 R C 2.200 178.490 176.300 -0.016 0.000 1.120 86 R CA 1.740 57.833 56.100 -0.011 0.000 0.967 86 R CB -0.834 29.470 30.300 0.006 0.000 0.862 86 R HN 0.208 nan 8.270 nan 0.000 0.436 87 T N 0.441 115.002 114.554 0.012 0.000 2.746 87 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 87 T C 1.550 176.339 174.700 0.148 0.000 1.039 87 T CA 1.568 63.731 62.100 0.105 0.000 1.142 87 T CB -0.316 68.651 68.868 0.164 0.000 0.866 87 T HN 0.537 nan 8.240 nan 0.000 0.444 88 H N 0.176 119.252 119.070 0.010 0.000 2.357 88 H HA -0.023 4.533 4.556 -0.001 0.000 0.301 88 H C 2.558 177.864 175.328 -0.038 0.000 1.082 88 H CA 1.187 57.233 56.048 -0.002 0.000 1.342 88 H CB 0.097 29.867 29.762 0.013 0.000 1.389 88 H HN 0.427 nan 8.280 nan 0.000 0.511 89 E N 1.202 121.453 120.200 0.085 0.000 2.058 89 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 89 E C 2.086 178.651 176.600 -0.057 0.000 0.997 89 E CA 1.163 57.567 56.400 0.008 0.000 0.801 89 E CB 0.020 29.723 29.700 0.005 0.000 0.746 89 E HN 0.442 nan 8.360 nan 0.000 0.450 90 I N 0.557 121.047 120.570 -0.133 0.000 2.353 90 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 90 I C 2.573 178.573 176.117 -0.195 0.000 1.119 90 I CA 0.933 62.079 61.300 -0.257 0.000 1.417 90 I CB -0.253 37.370 38.000 -0.627 0.000 1.078 90 I HN 0.183 nan 8.210 nan 0.000 0.421 91 Q N 0.484 120.215 119.800 -0.116 0.000 2.124 91 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 91 Q C 2.365 178.314 176.000 -0.085 0.000 0.977 91 Q CA 1.377 57.140 55.803 -0.067 0.000 0.850 91 Q CB -0.083 28.645 28.738 -0.017 0.000 0.901 91 Q HN 0.445 nan 8.270 nan 0.000 0.429 92 R N -0.104 120.357 120.500 -0.065 0.000 2.115 92 R HA -0.066 4.273 4.340 -0.001 0.000 0.230 92 R C 2.193 178.450 176.300 -0.072 0.000 1.111 92 R CA 1.062 57.127 56.100 -0.059 0.000 0.976 92 R CB -0.184 30.094 30.300 -0.037 0.000 0.870 92 R HN 0.317 nan 8.270 nan 0.000 0.445 93 M N 0.602 120.155 119.600 -0.079 0.000 2.077 93 M HA -0.154 4.326 4.480 -0.001 0.000 0.261 93 M C 2.038 178.293 176.300 -0.076 0.000 1.070 93 M CA 1.754 57.009 55.300 -0.074 0.000 1.125 93 M CB -0.007 32.547 32.600 -0.076 0.000 1.339 93 M HN 0.063 nan 8.290 nan 0.000 0.409 94 I N -0.307 120.211 120.570 -0.086 0.000 2.264 94 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 94 I C 2.434 178.484 176.117 -0.111 0.000 1.111 94 I CA 1.373 62.626 61.300 -0.079 0.000 1.382 94 I CB -1.021 36.937 38.000 -0.070 0.000 1.060 94 I HN 0.475 nan 8.210 nan 0.000 0.418 95 G N 0.555 109.270 108.800 -0.141 0.000 2.402 95 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.216 95 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.216 95 G C 1.834 176.617 174.900 -0.195 0.000 1.162 95 G CA 0.304 45.281 45.100 -0.205 0.000 0.777 95 G HN 0.272 nan 8.290 nan 0.000 0.539 96 R N 0.400 120.825 120.500 -0.125 0.000 2.075 96 R HA 0.038 4.377 4.340 -0.001 0.000 0.232 96 R C 3.038 179.287 176.300 -0.085 0.000 1.126 96 R CA 1.089 57.132 56.100 -0.096 0.000 0.963 96 R CB -0.349 29.916 30.300 -0.058 0.000 0.858 96 R HN 0.351 nan 8.270 nan 0.000 0.435 97 A N 1.094 123.872 122.820 -0.069 0.000 1.877 97 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 97 A C 2.136 179.695 177.584 -0.040 0.000 1.186 97 A CA 1.318 53.330 52.037 -0.042 0.000 0.620 97 A CB -0.284 18.704 19.000 -0.020 0.000 0.822 97 A HN 0.097 nan 8.150 nan 0.000 0.443 98 M N -0.441 119.117 119.600 -0.069 0.000 2.117 98 M HA -0.086 4.394 4.480 -0.001 0.000 0.262 98 M C 2.147 178.374 176.300 -0.122 0.000 1.065 98 M CA 1.463 56.716 55.300 -0.078 0.000 1.114 98 M CB -1.323 31.196 32.600 -0.135 0.000 1.361 98 M HN 0.406 nan 8.290 nan 0.000 0.408 99 R N -0.780 119.612 120.500 -0.181 0.000 2.115 99 R HA -0.066 4.274 4.340 -0.001 0.000 0.230 99 R C 2.207 178.447 176.300 -0.101 0.000 1.111 99 R CA 1.592 57.579 56.100 -0.188 0.000 0.976 99 R CB -0.648 29.494 30.300 -0.263 0.000 0.870 99 R HN 0.364 nan 8.270 nan 0.000 0.445 100 T N 0.809 115.320 114.554 -0.073 0.000 2.821 100 T HA -0.091 4.259 4.350 -0.001 0.000 0.267 100 T C 1.788 176.466 174.700 -0.035 0.000 1.046 100 T CA 1.404 63.480 62.100 -0.041 0.000 1.139 100 T CB -0.090 68.760 68.868 -0.030 0.000 0.871 100 T HN 0.359 nan 8.240 nan 0.000 0.454 101 A N 0.613 123.413 122.820 -0.033 0.000 2.206 101 A HA 0.331 4.651 4.320 -0.001 0.000 0.211 101 A C 0.783 178.331 177.584 -0.060 0.000 1.158 101 A CA 0.292 52.319 52.037 -0.017 0.000 0.761 101 A CB 0.064 19.106 19.000 0.070 0.000 0.801 101 A HN 0.323 nan 8.150 nan 0.000 0.473 102 V N 0.043 119.905 119.914 -0.087 0.000 2.604 102 V HA 0.236 4.356 4.120 -0.001 0.000 0.305 102 V C -0.143 175.899 176.094 -0.087 0.000 1.043 102 V CA -0.801 61.425 62.300 -0.123 0.000 0.888 102 V CB 1.801 33.530 31.823 -0.156 0.000 0.995 102 V HN 0.498 nan 8.190 nan 0.000 0.429 103 E N 3.784 123.933 120.200 -0.085 0.000 1.861 103 E HA 0.229 4.579 4.350 -0.001 0.000 0.263 103 E C 0.648 177.219 176.600 -0.048 0.000 1.137 103 E CA -0.247 56.123 56.400 -0.051 0.000 0.944 103 E CB 0.296 29.970 29.700 -0.044 0.000 1.092 103 E HN 0.684 nan 8.360 nan 0.000 0.420 104 L N 3.010 124.214 121.223 -0.032 0.000 2.261 104 L HA -0.169 4.170 4.340 -0.001 0.000 0.216 104 L C 2.125 178.993 176.870 -0.003 0.000 1.114 104 L CA 0.967 55.799 54.840 -0.014 0.000 0.777 104 L CB -0.453 41.622 42.059 0.026 0.000 0.910 104 L HN 0.521 nan 8.230 nan 0.000 0.440 105 T N -0.380 114.172 114.554 -0.004 0.000 2.759 105 T HA -0.184 4.165 4.350 -0.001 0.000 0.269 105 T C 1.618 176.311 174.700 -0.013 0.000 1.042 105 T CA 1.332 63.430 62.100 -0.004 0.000 1.140 105 T CB -0.082 68.785 68.868 -0.002 0.000 0.864 105 T HN 0.364 nan 8.240 nan 0.000 0.455 106 K N 0.358 120.744 120.400 -0.023 0.000 2.410 106 K HA 0.245 4.564 4.320 -0.001 0.000 0.200 106 K C 0.869 177.449 176.600 -0.032 0.000 1.023 106 K CA -0.107 56.163 56.287 -0.028 0.000 1.149 106 K CB 0.335 32.813 32.500 -0.037 0.000 0.859 106 K HN 0.245 nan 8.250 nan 0.000 0.514 107 I N 0.600 121.152 120.570 -0.030 0.000 3.427 107 I HA 0.056 4.225 4.170 -0.001 0.000 0.288 107 I C 1.088 177.198 176.117 -0.012 0.000 1.249 107 I CA 0.600 61.882 61.300 -0.028 0.000 1.421 107 I CB -0.941 37.038 38.000 -0.033 0.000 1.086 107 I HN 0.291 nan 8.210 nan 0.000 0.448 108 G N 1.658 110.451 108.800 -0.010 0.000 2.757 108 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.638 108 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.638 108 G C -0.103 174.792 174.900 -0.008 0.000 1.344 108 G CA -0.692 44.403 45.100 -0.008 0.000 0.855 108 G HN 0.329 nan 8.290 nan 0.000 0.537 109 E N 1.204 121.395 120.200 -0.014 0.000 2.110 109 E HA 0.256 4.606 4.350 -0.001 0.000 0.300 109 E C 1.059 177.655 176.600 -0.006 0.000 1.278 109 E CA 0.155 56.542 56.400 -0.021 0.000 1.365 109 E CB -0.067 29.610 29.700 -0.038 0.000 1.283 109 E HN 0.613 nan 8.360 nan 0.000 0.490 110 R N -0.996 119.513 120.500 0.015 0.000 2.855 110 R HA 0.612 4.952 4.340 -0.001 0.000 0.266 110 R C -0.710 175.635 176.300 0.076 0.000 1.034 110 R CA -0.856 55.265 56.100 0.035 0.000 0.944 110 R CB 1.311 31.625 30.300 0.024 0.000 1.219 110 R HN -0.154 nan 8.270 nan 0.000 0.474 111 T N 1.258 115.876 114.554 0.106 0.000 2.861 111 T HA 0.466 4.816 4.350 -0.001 0.000 0.287 111 T C -0.253 174.530 174.700 0.138 0.000 1.003 111 T CA -0.664 61.535 62.100 0.164 0.000 0.977 111 T CB 1.156 70.189 68.868 0.276 0.000 0.996 111 T HN 0.371 nan 8.240 nan 0.000 0.448 112 I N 2.733 123.351 120.570 0.080 0.000 2.297 112 I HA 0.232 4.402 4.170 -0.001 0.000 0.291 112 I C -0.265 175.909 176.117 0.094 0.000 1.033 112 I CA -0.609 60.725 61.300 0.057 0.000 1.253 112 I CB 0.710 38.686 38.000 -0.040 0.000 1.396 112 I HN 0.502 nan 8.210 nan 0.000 0.476 113 W N 8.444 129.739 121.300 -0.008 0.000 2.357 113 W HA 0.404 5.063 4.660 -0.000 0.000 0.317 113 W C -1.292 175.227 176.519 -0.001 0.000 1.101 113 W CA -0.467 56.882 57.345 0.007 0.000 1.380 113 W CB 1.172 30.649 29.460 0.028 0.000 1.266 113 W HN 0.120 nan 8.180 nan 0.000 0.419 114 V N 6.625 126.369 119.914 -0.282 0.000 2.406 114 V HA 0.041 4.160 4.120 -0.001 0.000 0.272 114 V C -0.352 175.637 176.094 -0.176 0.000 1.043 114 V CA -0.030 62.170 62.300 -0.166 0.000 0.915 114 V CB 1.363 33.082 31.823 -0.174 0.000 0.988 114 V HN 0.387 nan 8.190 nan 0.000 0.466 115 D N 3.270 123.678 120.400 0.013 0.000 2.408 115 D HA 0.512 5.151 4.640 -0.001 0.000 0.243 115 D C -1.048 175.276 176.300 0.039 0.000 1.075 115 D CA -0.136 53.904 54.000 0.066 0.000 0.832 115 D CB 1.096 42.011 40.800 0.191 0.000 1.162 115 D HN 0.591 nan 8.370 nan 0.000 0.515 116 C N 3.456 122.771 119.300 0.025 0.000 2.293 116 C HA 0.463 4.923 4.460 -0.001 0.000 0.323 116 C C -0.582 174.346 174.990 -0.104 0.000 1.240 116 C CA -0.868 58.148 59.018 -0.003 0.000 1.497 116 C CB 0.284 28.074 27.740 0.084 0.000 2.171 116 C HN 0.548 nan 8.230 nan 0.000 0.465 117 D N 2.731 123.068 120.400 -0.104 0.000 2.460 117 D HA 0.314 4.954 4.640 -0.001 0.000 0.232 117 D C -0.277 175.920 176.300 -0.171 0.000 1.079 117 D CA -0.199 53.716 54.000 -0.141 0.000 0.864 117 D CB 1.143 41.912 40.800 -0.052 0.000 1.048 117 D HN 0.304 nan 8.370 nan 0.000 0.523 118 V N 6.433 126.186 119.914 -0.268 0.000 2.421 118 V HA 0.056 4.175 4.120 -0.001 0.000 0.271 118 V C 1.768 177.781 176.094 -0.136 0.000 1.031 118 V CA -0.001 62.175 62.300 -0.207 0.000 1.032 118 V CB 0.288 31.959 31.823 -0.253 0.000 1.009 118 V HN 0.612 nan 8.190 nan 0.000 0.477 119 I N 1.420 121.930 120.570 -0.100 0.000 3.883 119 I HA 0.395 4.564 4.170 -0.001 0.000 0.326 119 I C 0.559 176.642 176.117 -0.057 0.000 1.283 119 I CA 0.377 61.637 61.300 -0.067 0.000 1.161 119 I CB 0.283 38.256 38.000 -0.045 0.000 1.012 119 I HN 0.657 nan 8.210 nan 0.000 0.421 120 Q N 1.789 121.550 119.800 -0.064 0.000 2.429 120 Q HA 0.641 4.981 4.340 -0.001 0.000 0.247 120 Q C -1.880 174.092 176.000 -0.046 0.000 0.915 120 Q CA -0.420 55.353 55.803 -0.051 0.000 0.971 120 Q CB 2.275 30.991 28.738 -0.036 0.000 1.468 120 Q HN 0.412 nan 8.270 nan 0.000 0.439 121 A N 2.810 125.600 122.820 -0.050 0.000 2.303 121 A HA 0.608 4.928 4.320 -0.001 0.000 0.320 121 A C -0.767 176.803 177.584 -0.024 0.000 1.192 121 A CA -0.296 51.722 52.037 -0.031 0.000 0.821 121 A CB 1.118 20.095 19.000 -0.038 0.000 1.188 121 A HN 0.687 nan 8.150 nan 0.000 0.492 122 D N 1.564 121.991 120.400 0.045 0.000 3.078 122 D HA 0.430 5.070 4.640 -0.001 0.000 0.363 122 D C 0.277 176.683 176.300 0.178 0.000 1.391 122 D CA 1.051 55.115 54.000 0.106 0.000 0.754 122 D CB -0.014 40.836 40.800 0.084 0.000 1.238 122 D HN 1.530 nan 8.370 nan 0.000 0.500 123 G N -0.592 108.330 108.800 0.204 0.000 2.716 123 G HA2 0.350 4.310 3.960 -0.001 0.000 0.686 123 G HA3 0.350 4.310 3.960 -0.001 0.000 0.686 123 G C 0.872 175.859 174.900 0.145 0.000 1.337 123 G CA 0.046 45.259 45.100 0.189 0.000 0.829 123 G HN 1.220 nan 8.290 nan 0.000 0.599 124 G N -0.332 108.545 108.800 0.129 0.000 2.168 124 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.257 124 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.257 124 G C 1.796 176.734 174.900 0.062 0.000 0.997 124 G CA 1.906 47.087 45.100 0.134 0.000 0.708 124 G HN 2.684 nan 8.290 nan 0.000 0.520 125 T N -3.061 111.533 114.554 0.066 0.000 2.833 125 T HA 0.216 4.566 4.350 -0.001 0.000 0.269 125 T C 2.477 177.225 174.700 0.081 0.000 1.054 125 T CA 1.954 64.086 62.100 0.052 0.000 1.135 125 T CB -0.251 68.699 68.868 0.137 0.000 0.869 125 T HN 1.377 nan 8.240 nan 0.000 0.466 126 A N 1.992 124.850 122.820 0.062 0.000 1.930 126 A HA 0.059 4.378 4.320 -0.001 0.000 0.215 126 A C 2.711 180.288 177.584 -0.012 0.000 1.176 126 A CA 1.806 53.841 52.037 -0.004 0.000 0.632 126 A CB -1.175 17.767 19.000 -0.096 0.000 0.819 126 A HN 0.723 nan 8.150 nan 0.000 0.445 127 T N -2.211 112.347 114.554 0.006 0.000 2.942 127 T HA 0.185 4.535 4.350 -0.001 0.000 0.265 127 T C 1.953 176.617 174.700 -0.060 0.000 1.062 127 T CA 1.258 63.386 62.100 0.047 0.000 1.139 127 T CB -0.414 68.549 68.868 0.158 0.000 0.883 127 T HN 0.451 nan 8.240 nan 0.000 0.468 128 A N 2.031 124.639 122.820 -0.354 0.000 1.902 128 A HA 0.341 4.661 4.320 -0.001 0.000 0.217 128 A C 2.815 180.186 177.584 -0.354 0.000 1.181 128 A CA 1.766 53.262 52.037 -0.902 0.000 0.623 128 A CB -1.406 16.995 19.000 -0.998 0.000 0.818 128 A HN 0.693 nan 8.150 nan 0.000 0.443 129 A N -0.121 122.613 122.820 -0.143 0.000 1.902 129 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 129 A C 2.131 179.717 177.584 0.003 0.000 1.181 129 A CA 1.557 53.581 52.037 -0.022 0.000 0.623 129 A CB -0.595 18.482 19.000 0.128 0.000 0.818 129 A HN 0.502 nan 8.150 nan 0.000 0.443 130 I N -0.542 120.033 120.570 0.008 0.000 2.252 130 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 130 I C 2.576 178.749 176.117 0.093 0.000 1.102 130 I CA 1.733 63.057 61.300 0.041 0.000 1.385 130 I CB -0.589 37.431 38.000 0.034 0.000 1.064 130 I HN 0.264 nan 8.210 nan 0.000 0.414 131 T N 0.319 114.930 114.554 0.095 0.000 2.720 131 T HA -0.141 4.209 4.350 -0.001 0.000 0.268 131 T C 1.843 176.659 174.700 0.193 0.000 1.037 131 T CA 1.583 63.792 62.100 0.180 0.000 1.144 131 T CB -0.670 68.364 68.868 0.277 0.000 0.864 131 T HN 0.584 nan 8.240 nan 0.000 0.444 132 G N 0.800 109.655 108.800 0.091 0.000 2.408 132 G HA2 0.096 4.056 3.960 -0.001 0.000 0.215 132 G HA3 0.096 4.056 3.960 -0.001 0.000 0.215 132 G C 1.855 176.809 174.900 0.090 0.000 1.156 132 G CA 0.722 45.872 45.100 0.083 0.000 0.793 132 G HN 0.559 nan 8.290 nan 0.000 0.535 133 A N 0.631 123.492 122.820 0.068 0.000 1.940 133 A HA -0.034 4.286 4.320 -0.001 0.000 0.219 133 A C 2.132 179.741 177.584 0.042 0.000 1.176 133 A CA 1.677 53.737 52.037 0.039 0.000 0.631 133 A CB -0.593 18.419 19.000 0.021 0.000 0.814 133 A HN 0.422 nan 8.150 nan 0.000 0.446 134 F N 0.740 120.690 119.950 0.000 0.000 2.095 134 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 134 F C 2.249 178.051 175.800 0.004 0.000 1.104 134 F CA 2.040 60.026 58.000 -0.023 0.000 1.232 134 F CB -0.478 38.529 39.000 0.011 0.000 0.987 134 F HN 0.026 nan 8.300 nan 0.000 0.475 135 V N 0.605 120.557 119.914 0.065 0.000 2.332 135 V HA -0.337 3.783 4.120 -0.001 0.000 0.248 135 V C 2.732 178.810 176.094 -0.026 0.000 1.055 135 V CA 1.906 64.264 62.300 0.097 0.000 1.038 135 V CB -1.578 30.417 31.823 0.287 0.000 0.651 135 V HN 0.516 nan 8.190 nan 0.000 0.450 136 A N -0.692 122.109 122.820 -0.032 0.000 1.969 136 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 136 A C 2.350 179.865 177.584 -0.116 0.000 1.169 136 A CA 1.785 53.804 52.037 -0.031 0.000 0.635 136 A CB -0.455 18.547 19.000 0.002 0.000 0.810 136 A HN 0.348 nan 8.150 nan 0.000 0.445 137 V N -0.354 119.419 119.914 -0.235 0.000 2.379 137 V HA -0.160 3.960 4.120 -0.001 0.000 0.245 137 V C 3.029 178.876 176.094 -0.412 0.000 1.044 137 V CA 1.670 63.795 62.300 -0.293 0.000 1.036 137 V CB -1.040 30.594 31.823 -0.315 0.000 0.664 137 V HN 0.594 nan 8.190 nan 0.000 0.453 138 A N 0.112 122.523 122.820 -0.681 0.000 1.858 138 A HA -0.275 4.045 4.320 -0.001 0.000 0.216 138 A C 1.968 179.406 177.584 -0.244 0.000 1.190 138 A CA 2.219 53.817 52.037 -0.733 0.000 0.617 138 A CB -0.772 17.526 19.000 -1.170 0.000 0.827 138 A HN 0.515 nan 8.150 nan 0.000 0.443 139 D N -0.095 120.284 120.400 -0.035 0.000 2.149 139 D HA -0.068 4.572 4.640 -0.001 0.000 0.198 139 D C 2.147 178.457 176.300 0.017 0.000 0.990 139 D CA 1.583 55.634 54.000 0.085 0.000 0.839 139 D CB -0.320 40.538 40.800 0.096 0.000 0.948 139 D HN 0.438 nan 8.370 nan 0.000 0.460 140 A N 0.025 122.820 122.820 -0.042 0.000 1.969 140 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 140 A C 2.282 179.841 177.584 -0.043 0.000 1.169 140 A CA 0.697 52.715 52.037 -0.030 0.000 0.635 140 A CB -0.515 18.461 19.000 -0.039 0.000 0.810 140 A HN 0.211 nan 8.150 nan 0.000 0.445 141 I N -0.445 120.063 120.570 -0.104 0.000 2.353 141 I HA -0.183 3.987 4.170 -0.001 0.000 0.248 141 I C 2.154 178.257 176.117 -0.024 0.000 1.119 141 I CA 0.926 62.162 61.300 -0.106 0.000 1.417 141 I CB -0.178 37.684 38.000 -0.231 0.000 1.078 141 I HN 0.288 nan 8.210 nan 0.000 0.421 142 I N 0.643 121.216 120.570 0.006 0.000 2.315 142 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 142 I C 2.550 178.738 176.117 0.119 0.000 1.117 142 I CA 1.119 62.489 61.300 0.116 0.000 1.404 142 I CB -0.270 37.835 38.000 0.176 0.000 1.071 142 I HN 0.138 nan 8.210 nan 0.000 0.419 143 K N 1.683 122.125 120.400 0.071 0.000 2.057 143 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 143 K C 1.962 178.589 176.600 0.044 0.000 1.049 143 K CA 1.566 57.885 56.287 0.053 0.000 0.931 143 K CB -0.413 32.112 32.500 0.040 0.000 0.714 143 K HN 0.205 nan 8.250 nan 0.000 0.440 144 L N -0.010 121.240 121.223 0.045 0.000 2.131 144 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 144 L C 2.689 179.606 176.870 0.078 0.000 1.092 144 L CA 1.648 56.513 54.840 0.042 0.000 0.759 144 L CB -0.544 41.531 42.059 0.027 0.000 0.903 144 L HN 0.482 nan 8.230 nan 0.000 0.435 145 H N 0.622 119.692 119.070 -0.001 0.000 2.326 145 H HA -0.206 4.350 4.556 -0.001 0.000 0.301 145 H C 2.309 177.647 175.328 0.017 0.000 1.081 145 H CA 1.691 57.743 56.048 0.008 0.000 1.334 145 H CB 0.282 30.055 29.762 0.017 0.000 1.385 145 H HN 0.188 nan 8.280 nan 0.000 0.504 146 K N 0.836 121.166 120.400 -0.117 0.000 2.152 146 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 146 K C 1.506 178.038 176.600 -0.112 0.000 1.048 146 K CA 1.759 57.950 56.287 -0.160 0.000 0.933 146 K CB 0.047 32.525 32.500 -0.037 0.000 0.721 146 K HN 0.505 nan 8.250 nan 0.000 0.447 147 E N -0.985 119.180 120.200 -0.057 0.000 2.502 147 E HA 0.019 4.368 4.350 -0.001 0.000 0.194 147 E C 0.789 177.364 176.600 -0.041 0.000 1.062 147 E CA 0.390 56.767 56.400 -0.037 0.000 0.867 147 E CB 0.295 29.987 29.700 -0.013 0.000 0.888 147 E HN 0.610 nan 8.360 nan 0.000 0.510 148 G N 1.469 110.232 108.800 -0.061 0.000 2.162 148 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.260 148 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.260 148 G C 0.933 175.836 174.900 0.005 0.000 0.976 148 G CA 0.321 45.400 45.100 -0.036 0.000 0.655 148 G HN 0.259 nan 8.290 nan 0.000 0.533 149 I N 0.609 121.187 120.570 0.014 0.000 2.394 149 I HA 0.124 4.293 4.170 -0.001 0.000 0.251 149 I C 1.685 177.823 176.117 0.034 0.000 1.136 149 I CA 1.635 62.946 61.300 0.018 0.000 1.425 149 I CB -0.825 37.183 38.000 0.014 0.000 1.079 149 I HN 0.610 nan 8.210 nan 0.000 0.425 150 I N -3.395 117.216 120.570 0.067 0.000 2.730 150 I HA 0.377 4.547 4.170 -0.001 0.000 0.298 150 I C 1.020 177.231 176.117 0.156 0.000 1.089 150 I CA -0.748 60.598 61.300 0.077 0.000 1.041 150 I CB 2.158 40.186 38.000 0.046 0.000 1.235 150 I HN -0.255 nan 8.210 nan 0.000 0.423 151 E N 3.064 123.324 120.200 0.100 0.000 2.023 151 E HA -0.115 4.234 4.350 -0.001 0.000 0.196 151 E C 0.145 176.789 176.600 0.073 0.000 1.003 151 E CA 1.733 58.201 56.400 0.112 0.000 0.809 151 E CB -0.049 29.679 29.700 0.046 0.000 0.755 151 E HN 0.792 nan 8.360 nan 0.000 0.449 152 E N -0.597 119.546 120.200 -0.095 0.000 2.586 152 E HA 0.323 4.673 4.350 -0.001 0.000 0.232 152 E C -0.356 176.006 176.600 -0.397 0.000 0.854 152 E CA -0.426 55.775 56.400 -0.331 0.000 0.938 152 E CB 0.992 30.599 29.700 -0.154 0.000 1.518 152 E HN -0.007 nan 8.360 nan 0.000 0.400 153 T N -0.576 113.784 114.554 -0.323 0.000 3.250 153 T HA 0.287 4.637 4.350 -0.001 0.000 0.391 153 T C -2.445 172.119 174.700 -0.226 0.000 1.502 153 T CA -1.937 60.016 62.100 -0.245 0.000 1.320 153 T CB 0.619 69.393 68.868 -0.157 0.000 1.102 153 T HN 0.142 nan 8.240 nan 0.000 0.610 154 P HA 0.254 nan 4.420 nan 0.000 0.237 154 P C -0.380 176.774 177.300 -0.243 0.000 1.701 154 P CA -0.251 62.748 63.100 -0.168 0.000 0.955 154 P CB -0.479 31.152 31.700 -0.115 0.000 1.937 155 I N 1.252 121.583 120.570 -0.399 0.000 2.315 155 I HA 0.179 4.348 4.170 -0.001 0.000 0.291 155 I C 1.556 177.532 176.117 -0.235 0.000 1.006 155 I CA -0.664 60.310 61.300 -0.543 0.000 1.265 155 I CB 1.535 38.711 38.000 -1.373 0.000 1.387 155 I HN -0.084 nan 8.210 nan 0.000 0.475 156 K N 2.729 123.063 120.400 -0.111 0.000 2.076 156 K HA 0.023 4.342 4.320 -0.001 0.000 0.204 156 K C 0.132 176.795 176.600 0.105 0.000 1.051 156 K CA 0.890 57.186 56.287 0.014 0.000 0.949 156 K CB 0.093 32.593 32.500 -0.000 0.000 0.726 156 K HN 0.593 nan 8.250 nan 0.000 0.443 157 D N -2.214 118.233 120.400 0.079 0.000 2.755 157 D HA 0.159 4.799 4.640 -0.001 0.000 0.277 157 D C -1.398 174.867 176.300 -0.058 0.000 1.261 157 D CA -0.702 53.392 54.000 0.156 0.000 0.759 157 D CB 0.445 41.313 40.800 0.113 0.000 1.279 157 D HN -0.258 nan 8.370 nan 0.000 0.420 158 F N 0.104 119.972 119.950 -0.136 0.000 2.450 158 F HA 0.491 5.018 4.527 -0.000 0.000 0.339 158 F C 0.730 176.079 175.800 -0.751 0.000 1.146 158 F CA 0.018 57.559 58.000 -0.765 0.000 1.267 158 F CB 0.854 39.641 39.000 -0.354 0.000 1.178 158 F HN -0.052 nan 8.300 nan 0.000 0.585 159 V N 1.460 120.803 119.914 -0.952 0.000 2.686 159 V HA 0.852 4.971 4.120 -0.001 0.000 0.306 159 V C -0.498 175.486 176.094 -0.184 0.000 1.065 159 V CA -0.783 61.295 62.300 -0.372 0.000 0.894 159 V CB 1.421 33.114 31.823 -0.216 0.000 1.004 159 V HN 1.002 nan 8.190 nan 0.000 0.424 160 A N 3.282 126.075 122.820 -0.044 0.000 2.593 160 A HA 1.085 5.404 4.320 -0.001 0.000 0.290 160 A C -0.830 176.793 177.584 0.066 0.000 1.126 160 A CA -0.185 51.884 52.037 0.054 0.000 0.695 160 A CB 2.124 21.169 19.000 0.075 0.000 1.290 160 A HN 1.838 nan 8.150 nan 0.000 0.414 161 A N -0.680 122.216 122.820 0.125 0.000 2.572 161 A HA 0.872 5.192 4.320 -0.001 0.000 0.295 161 A C -1.343 176.346 177.584 0.175 0.000 1.072 161 A CA -0.334 51.770 52.037 0.112 0.000 0.691 161 A CB 1.497 20.550 19.000 0.088 0.000 1.291 161 A HN 2.242 nan 8.150 nan 0.000 0.404 162 V N 0.594 120.579 119.914 0.118 0.000 3.178 162 V HA 0.770 4.890 4.120 -0.001 0.000 0.302 162 V C -0.293 175.846 176.094 0.075 0.000 1.262 162 V CA 0.209 62.585 62.300 0.127 0.000 1.030 162 V CB 2.598 34.441 31.823 0.034 0.000 1.074 162 V HN 1.835 nan 8.190 nan 0.000 0.438 163 S N 3.384 119.129 115.700 0.075 0.000 2.651 163 S HA 0.908 5.378 4.470 -0.001 0.000 0.291 163 S C -0.814 173.781 174.600 -0.007 0.000 1.141 163 S CA -0.368 57.851 58.200 0.031 0.000 1.027 163 S CB 1.768 64.994 63.200 0.043 0.000 1.043 163 S HN 1.646 nan 8.310 nan 0.000 0.530 164 V N 0.448 120.340 119.914 -0.038 0.000 3.120 164 V HA 0.901 5.021 4.120 -0.001 0.000 0.303 164 V C -0.167 175.873 176.094 -0.091 0.000 1.238 164 V CA 0.408 62.671 62.300 -0.060 0.000 1.008 164 V CB 1.805 33.589 31.823 -0.065 0.000 1.064 164 V HN 1.520 nan 8.190 nan 0.000 0.434 165 G N 3.527 112.268 108.800 -0.098 0.000 2.649 165 G HA2 0.636 4.596 3.960 -0.001 0.000 0.290 165 G HA3 0.636 4.596 3.960 -0.001 0.000 0.290 165 G C -1.937 172.888 174.900 -0.125 0.000 1.426 165 G CA -0.679 44.345 45.100 -0.126 0.000 0.794 165 G HN 0.798 nan 8.290 nan 0.000 0.483 166 I N 0.890 121.372 120.570 -0.146 0.000 2.355 166 I HA 0.458 4.628 4.170 -0.001 0.000 0.288 166 I C -0.614 175.411 176.117 -0.153 0.000 0.999 166 I CA -0.885 60.333 61.300 -0.136 0.000 1.163 166 I CB 1.804 39.721 38.000 -0.139 0.000 1.316 166 I HN 0.093 nan 8.210 nan 0.000 0.454 167 V N 4.759 124.596 119.914 -0.129 0.000 2.531 167 V HA 0.294 4.414 4.120 -0.001 0.000 0.301 167 V C 0.253 176.278 176.094 -0.116 0.000 1.034 167 V CA -0.956 61.265 62.300 -0.132 0.000 0.865 167 V CB 1.451 33.212 31.823 -0.104 0.000 0.995 167 V HN 0.899 nan 8.190 nan 0.000 0.424 168 N N 3.740 122.362 118.700 -0.131 0.000 2.707 168 N HA -0.222 4.518 4.740 -0.001 0.000 0.253 168 N C -0.101 175.361 175.510 -0.080 0.000 0.998 168 N CA 0.660 53.652 53.050 -0.096 0.000 0.751 168 N CB -0.672 37.776 38.487 -0.065 0.000 0.920 168 N HN 0.953 nan 8.380 nan 0.000 0.539 169 D N -2.000 118.341 120.400 -0.099 0.000 2.983 169 D HA -0.198 4.441 4.640 -0.001 0.000 0.225 169 D C -0.324 175.942 176.300 -0.056 0.000 1.174 169 D CA 1.109 55.067 54.000 -0.070 0.000 0.831 169 D CB -0.287 40.488 40.800 -0.042 0.000 1.104 169 D HN 0.495 nan 8.370 nan 0.000 0.421 170 R N 0.304 120.765 120.500 -0.065 0.000 2.514 170 R HA 0.560 4.899 4.340 -0.001 0.000 0.301 170 R C 0.450 176.711 176.300 -0.064 0.000 0.962 170 R CA -0.745 55.322 56.100 -0.055 0.000 0.882 170 R CB 1.425 31.695 30.300 -0.050 0.000 1.143 170 R HN 0.079 nan 8.270 nan 0.000 0.452 171 I N 4.995 125.531 120.570 -0.057 0.000 2.308 171 I HA 0.175 4.344 4.170 -0.001 0.000 0.293 171 I C 0.097 176.179 176.117 -0.059 0.000 1.078 171 I CA -0.101 61.160 61.300 -0.064 0.000 1.292 171 I CB 0.390 38.356 38.000 -0.056 0.000 1.423 171 I HN 0.229 nan 8.210 nan 0.000 0.493 172 L N 6.735 127.920 121.223 -0.065 0.000 2.331 172 L HA 0.504 4.844 4.340 -0.001 0.000 0.275 172 L C -0.421 176.417 176.870 -0.055 0.000 1.022 172 L CA -0.960 53.846 54.840 -0.056 0.000 0.812 172 L CB 1.860 43.886 42.059 -0.054 0.000 1.257 172 L HN 0.407 nan 8.230 nan 0.000 0.435 173 L N 2.265 123.458 121.223 -0.050 0.000 2.325 173 L HA 0.388 4.728 4.340 -0.001 0.000 0.279 173 L C -0.341 176.503 176.870 -0.044 0.000 1.054 173 L CA 0.162 54.972 54.840 -0.050 0.000 0.804 173 L CB 1.008 43.033 42.059 -0.057 0.000 1.200 173 L HN 0.668 nan 8.230 nan 0.000 0.436 174 D N 3.145 123.525 120.400 -0.033 0.000 3.400 174 D HA -0.217 4.423 4.640 -0.001 0.000 0.226 174 D C -1.217 175.090 176.300 0.012 0.000 1.152 174 D CA 0.935 54.931 54.000 -0.007 0.000 1.008 174 D CB -0.528 40.234 40.800 -0.064 0.000 0.866 174 D HN 0.548 nan 8.370 nan 0.000 0.402 175 L N 2.061 123.296 121.223 0.020 0.000 2.371 175 L HA 0.368 4.708 4.340 -0.001 0.000 0.272 175 L C 1.427 178.328 176.870 0.051 0.000 1.124 175 L CA -0.972 53.876 54.840 0.013 0.000 0.816 175 L CB 0.659 42.707 42.059 -0.019 0.000 1.129 175 L HN 0.436 nan 8.230 nan 0.000 0.448 176 N N 1.000 119.729 118.700 0.050 0.000 2.366 176 N HA 0.056 4.796 4.740 -0.001 0.000 0.277 176 N C 0.582 176.155 175.510 0.105 0.000 1.275 176 N CA -0.471 52.638 53.050 0.097 0.000 0.964 176 N CB 0.253 38.796 38.487 0.092 0.000 1.167 176 N HN 0.540 nan 8.380 nan 0.000 0.568 177 F N -0.351 119.612 119.950 0.022 0.000 2.171 177 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 177 F C 1.813 177.619 175.800 0.009 0.000 1.090 177 F CA 1.567 59.577 58.000 0.017 0.000 1.293 177 F CB -0.108 38.903 39.000 0.018 0.000 1.013 177 F HN 0.571 nan 8.300 nan 0.000 0.486 178 E N 0.046 120.199 120.200 -0.079 0.000 2.072 178 E HA -0.205 4.145 4.350 -0.001 0.000 0.191 178 E C 2.065 178.549 176.600 -0.193 0.000 0.985 178 E CA 1.500 57.794 56.400 -0.177 0.000 0.801 178 E CB -0.241 29.455 29.700 -0.006 0.000 0.750 178 E HN 0.611 nan 8.360 nan 0.000 0.452 179 E N 0.754 120.884 120.200 -0.117 0.000 2.106 179 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 179 E C 1.677 178.192 176.600 -0.143 0.000 0.984 179 E CA 1.155 57.491 56.400 -0.105 0.000 0.806 179 E CB -0.029 29.633 29.700 -0.063 0.000 0.750 179 E HN 0.148 nan 8.360 nan 0.000 0.458 180 D N 0.187 120.484 120.400 -0.171 0.000 2.149 180 D HA -0.098 4.541 4.640 -0.001 0.000 0.201 180 D C 1.971 178.136 176.300 -0.226 0.000 0.972 180 D CA 1.393 55.291 54.000 -0.171 0.000 0.835 180 D CB 0.103 40.827 40.800 -0.126 0.000 0.966 180 D HN 0.096 nan 8.370 nan 0.000 0.476 181 S N -0.697 114.780 115.700 -0.373 0.000 2.489 181 S HA 0.081 4.550 4.470 -0.001 0.000 0.228 181 S C 1.808 176.290 174.600 -0.196 0.000 0.995 181 S CA 0.565 58.564 58.200 -0.335 0.000 0.934 181 S CB 0.126 62.998 63.200 -0.547 0.000 0.771 181 S HN 0.264 nan 8.310 nan 0.000 0.522 182 A N 0.676 123.387 122.820 -0.181 0.000 2.345 182 A HA 0.772 5.091 4.320 -0.001 0.000 0.225 182 A C 0.960 178.467 177.584 -0.129 0.000 1.243 182 A CA 0.080 52.042 52.037 -0.124 0.000 0.875 182 A CB -0.427 18.508 19.000 -0.108 0.000 0.929 182 A HN 0.669 nan 8.150 nan 0.000 0.502 183 A N -0.385 122.353 122.820 -0.138 0.000 2.340 183 A HA 0.482 4.802 4.320 -0.001 0.000 0.268 183 A C 0.746 178.225 177.584 -0.175 0.000 1.100 183 A CA -0.282 51.663 52.037 -0.153 0.000 0.803 183 A CB 0.334 19.253 19.000 -0.136 0.000 1.043 183 A HN 0.473 nan 8.150 nan 0.000 0.488 184 Q N 0.207 119.840 119.800 -0.278 0.000 2.212 184 Q HA 0.150 4.490 4.340 -0.001 0.000 0.199 184 Q C -0.488 175.433 176.000 -0.130 0.000 0.950 184 Q CA 0.935 56.491 55.803 -0.412 0.000 0.863 184 Q CB 0.259 28.508 28.738 -0.815 0.000 0.944 184 Q HN 0.503 nan 8.270 nan 0.000 0.465 185 V N 2.027 121.855 119.914 -0.144 0.000 2.668 185 V HA 0.239 4.359 4.120 -0.001 0.000 0.304 185 V C -1.417 174.569 176.094 -0.180 0.000 1.071 185 V CA -1.006 61.208 62.300 -0.144 0.000 0.894 185 V CB 1.940 33.619 31.823 -0.240 0.000 1.008 185 V HN 0.216 nan 8.190 nan 0.000 0.425 186 D N 3.957 124.256 120.400 -0.168 0.000 2.423 186 D HA 0.803 5.442 4.640 -0.001 0.000 0.235 186 D C -0.518 175.674 176.300 -0.180 0.000 1.011 186 D CA -0.899 53.009 54.000 -0.154 0.000 0.963 186 D CB 2.553 43.286 40.800 -0.111 0.000 1.349 186 D HN 0.598 nan 8.370 nan 0.000 0.508 187 M N 0.507 120.022 119.600 -0.141 0.000 2.414 187 M HA 0.386 4.865 4.480 -0.001 0.000 0.287 187 M C -2.289 173.977 176.300 -0.058 0.000 1.181 187 M CA -0.464 54.759 55.300 -0.128 0.000 0.933 187 M CB 2.181 34.684 32.600 -0.162 0.000 1.732 187 M HN 0.429 nan 8.290 nan 0.000 0.486 188 N N 2.292 120.981 118.700 -0.018 0.000 2.342 188 N HA 0.708 5.448 4.740 -0.001 0.000 0.293 188 N C -1.707 173.822 175.510 0.032 0.000 1.026 188 N CA -0.743 52.320 53.050 0.021 0.000 0.857 188 N CB 2.678 41.190 38.487 0.043 0.000 1.256 188 N HN 0.341 nan 8.380 nan 0.000 0.484 189 V N 2.258 122.189 119.914 0.028 0.000 2.588 189 V HA 0.439 4.559 4.120 -0.001 0.000 0.304 189 V C -0.495 175.616 176.094 0.028 0.000 1.042 189 V CA -0.748 61.566 62.300 0.023 0.000 0.877 189 V CB 1.955 33.783 31.823 0.009 0.000 0.996 189 V HN 0.307 nan 8.190 nan 0.000 0.425 190 V N 3.672 123.599 119.914 0.021 0.000 2.378 190 V HA 0.846 4.966 4.120 -0.001 0.000 0.288 190 V C 0.564 176.660 176.094 0.004 0.000 1.016 190 V CA -0.041 62.268 62.300 0.016 0.000 0.840 190 V CB 1.443 33.270 31.823 0.008 0.000 0.994 190 V HN 1.011 nan 8.190 nan 0.000 0.431 191 G N 2.716 111.515 108.800 -0.000 0.000 2.685 191 G HA2 0.786 4.745 3.960 -0.001 0.000 0.298 191 G HA3 0.786 4.745 3.960 -0.001 0.000 0.298 191 G C -0.301 174.584 174.900 -0.025 0.000 1.277 191 G CA -0.182 44.912 45.100 -0.010 0.000 0.986 191 G HN 0.713 nan 8.290 nan 0.000 0.487 192 T N -3.109 111.433 114.554 -0.021 0.000 2.938 192 T HA 0.562 4.911 4.350 -0.001 0.000 0.285 192 T C 1.613 176.313 174.700 -0.001 0.000 1.028 192 T CA 0.428 62.515 62.100 -0.021 0.000 1.005 192 T CB 1.426 70.290 68.868 -0.007 0.000 1.157 192 T HN 0.864 nan 8.240 nan 0.000 0.550 193 G N 0.626 109.453 108.800 0.044 0.000 2.418 193 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.217 193 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.217 193 G C 1.486 176.397 174.900 0.019 0.000 1.158 193 G CA 0.948 46.084 45.100 0.060 0.000 0.771 193 G HN 1.103 nan 8.290 nan 0.000 0.545 194 S N -0.067 115.653 115.700 0.034 0.000 2.754 194 S HA 0.389 4.859 4.470 -0.001 0.000 0.223 194 S C 1.682 176.284 174.600 0.003 0.000 0.951 194 S CA 0.795 59.006 58.200 0.018 0.000 0.954 194 S CB -0.321 62.896 63.200 0.030 0.000 0.780 194 S HN 1.555 nan 8.310 nan 0.000 0.509 195 G N 1.515 110.312 108.800 -0.006 0.000 2.148 195 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.254 195 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.254 195 G C 0.235 175.132 174.900 -0.005 0.000 0.981 195 G CA 0.121 45.215 45.100 -0.010 0.000 0.670 195 G HN 0.620 nan 8.290 nan 0.000 0.528 196 R N -0.823 119.676 120.500 -0.001 0.000 2.531 196 R HA 0.788 5.128 4.340 -0.001 0.000 0.260 196 R C 0.193 176.492 176.300 -0.002 0.000 1.144 196 R CA -0.491 55.610 56.100 0.001 0.000 1.171 196 R CB 0.578 30.881 30.300 0.005 0.000 1.199 196 R HN 0.236 nan 8.270 nan 0.000 0.594 197 L N -0.540 120.683 121.223 0.000 0.000 2.342 197 L HA 0.290 4.629 4.340 -0.001 0.000 0.271 197 L C 0.938 177.807 176.870 -0.001 0.000 1.008 197 L CA -0.247 54.593 54.840 0.000 0.000 0.818 197 L CB 2.024 44.086 42.059 0.004 0.000 1.296 197 L HN 0.688 nan 8.230 nan 0.000 0.427 198 S N 0.723 116.421 115.700 -0.003 0.000 2.564 198 S HA 0.245 4.714 4.470 -0.001 0.000 0.231 198 S C 0.083 174.679 174.600 -0.005 0.000 1.067 198 S CA 0.090 58.286 58.200 -0.007 0.000 0.908 198 S CB 0.443 63.635 63.200 -0.014 0.000 0.809 198 S HN 0.738 nan 8.310 nan 0.000 0.491 199 E N -0.268 119.932 120.200 0.001 0.000 2.378 199 E HA 0.496 4.845 4.350 -0.001 0.000 0.283 199 E C -2.191 174.422 176.600 0.022 0.000 0.979 199 E CA -0.549 55.853 56.400 0.004 0.000 0.795 199 E CB 2.233 31.930 29.700 -0.006 0.000 1.221 199 E HN 0.097 nan 8.360 nan 0.000 0.428 200 V N 4.283 124.219 119.914 0.036 0.000 2.711 200 V HA 0.483 4.603 4.120 -0.001 0.000 0.304 200 V C -2.032 174.141 176.094 0.131 0.000 1.097 200 V CA -0.278 62.060 62.300 0.063 0.000 0.906 200 V CB 1.770 33.621 31.823 0.046 0.000 1.015 200 V HN 0.840 nan 8.190 nan 0.000 0.427 201 H N 4.354 123.422 119.070 -0.003 0.000 2.906 201 H HA 0.600 5.156 4.556 -0.001 0.000 0.324 201 H C -1.003 174.319 175.328 -0.010 0.000 0.973 201 H CA -0.370 55.681 56.048 0.004 0.000 1.321 201 H CB 1.644 31.406 29.762 -0.000 0.000 1.535 201 H HN 0.728 nan 8.280 nan 0.000 0.518 202 T N 6.189 120.746 114.554 0.005 0.000 2.797 202 T HA 0.402 4.752 4.350 -0.001 0.000 0.279 202 T C -0.106 174.519 174.700 -0.126 0.000 0.991 202 T CA -0.663 61.353 62.100 -0.140 0.000 0.979 202 T CB 1.296 70.076 68.868 -0.148 0.000 0.943 202 T HN 0.502 nan 8.240 nan 0.000 0.444 203 M N 2.255 121.744 119.600 -0.186 0.000 2.204 203 M HA 0.451 4.930 4.480 -0.001 0.000 0.293 203 M C 0.443 176.773 176.300 0.050 0.000 0.994 203 M CA -0.743 54.522 55.300 -0.059 0.000 0.925 203 M CB 2.166 34.655 32.600 -0.185 0.000 1.577 203 M HN 0.765 nan 8.290 nan 0.000 0.439 204 G N 1.920 110.876 108.800 0.259 0.000 2.380 204 G HA2 0.363 4.323 3.960 -0.001 0.000 0.262 204 G HA3 0.363 4.323 3.960 -0.001 0.000 0.262 204 G C -0.283 174.714 174.900 0.161 0.000 1.243 204 G CA -0.350 44.919 45.100 0.282 0.000 0.865 204 G HN 0.632 nan 8.290 nan 0.000 0.513 205 E N 2.054 122.353 120.200 0.165 0.000 2.206 205 E HA 0.152 4.502 4.350 -0.001 0.000 0.244 205 E C 0.376 177.120 176.600 0.239 0.000 1.055 205 E CA -0.358 56.127 56.400 0.142 0.000 0.970 205 E CB 0.337 30.087 29.700 0.084 0.000 1.256 205 E HN 0.820 nan 8.360 nan 0.000 0.456 206 E N 0.240 120.525 120.200 0.141 0.000 3.286 206 E HA -0.240 4.110 4.350 -0.001 0.000 0.292 206 E C -0.896 175.645 176.600 -0.098 0.000 0.928 206 E CA 0.810 57.226 56.400 0.027 0.000 0.982 206 E CB -0.903 28.790 29.700 -0.011 0.000 1.500 206 E HN 0.388 nan 8.360 nan 0.000 0.441 207 Y N -0.426 119.900 120.300 0.043 0.000 2.492 207 Y HA 0.384 4.933 4.550 -0.001 0.000 0.346 207 Y C 0.462 176.418 175.900 0.093 0.000 0.997 207 Y CA -0.308 57.825 58.100 0.055 0.000 1.025 207 Y CB 1.812 40.308 38.460 0.060 0.000 1.263 207 Y HN -0.001 nan 8.280 nan 0.000 0.454 208 S N 2.220 118.039 115.700 0.197 0.000 2.722 208 S HA 0.895 5.365 4.470 -0.001 0.000 0.292 208 S C -0.944 173.759 174.600 0.173 0.000 1.135 208 S CA -0.571 57.673 58.200 0.074 0.000 1.003 208 S CB 1.405 64.567 63.200 -0.064 0.000 1.067 208 S HN 0.518 nan 8.310 nan 0.000 0.546 209 F N -1.696 118.280 119.950 0.043 0.000 2.692 209 F HA 0.829 5.356 4.527 -0.001 0.000 0.320 209 F C -0.209 175.603 175.800 0.020 0.000 1.123 209 F CA -0.967 57.051 58.000 0.030 0.000 0.961 209 F CB 0.885 39.895 39.000 0.017 0.000 1.383 209 F HN 0.752 nan 8.300 nan 0.000 0.483 210 T N -2.353 112.333 114.554 0.221 0.000 2.943 210 T HA 0.277 4.627 4.350 -0.001 0.000 0.284 210 T C 0.771 175.575 174.700 0.174 0.000 1.015 210 T CA -0.498 61.664 62.100 0.104 0.000 1.042 210 T CB 1.850 70.766 68.868 0.080 0.000 1.055 210 T HN 1.051 nan 8.240 nan 0.000 0.500 211 K N 0.534 120.987 120.400 0.088 0.000 2.074 211 K HA -0.218 4.102 4.320 -0.001 0.000 0.209 211 K C 1.274 177.935 176.600 0.102 0.000 1.048 211 K CA 2.031 58.378 56.287 0.100 0.000 0.926 211 K CB -0.338 32.191 32.500 0.049 0.000 0.713 211 K HN 0.628 nan 8.250 nan 0.000 0.444 212 D N 0.766 121.212 120.400 0.077 0.000 2.144 212 D HA -0.129 4.511 4.640 -0.001 0.000 0.200 212 D C 1.731 178.067 176.300 0.059 0.000 0.978 212 D CA 1.177 55.211 54.000 0.057 0.000 0.833 212 D CB -0.009 40.814 40.800 0.039 0.000 0.961 212 D HN 0.448 nan 8.370 nan 0.000 0.470 213 E N 0.513 120.766 120.200 0.089 0.000 2.106 213 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 213 E C 2.266 178.883 176.600 0.029 0.000 0.984 213 E CA 0.127 56.565 56.400 0.063 0.000 0.806 213 E CB -0.022 29.738 29.700 0.100 0.000 0.750 213 E HN 0.211 nan 8.360 nan 0.000 0.458 214 L N 1.001 122.282 121.223 0.096 0.000 2.017 214 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 214 L C 2.063 178.941 176.870 0.013 0.000 1.073 214 L CA 0.992 55.855 54.840 0.038 0.000 0.745 214 L CB -0.055 42.115 42.059 0.185 0.000 0.894 214 L HN 0.144 nan 8.230 nan 0.000 0.432 215 I N 0.101 120.692 120.570 0.034 0.000 2.226 215 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 215 I C 2.481 178.597 176.117 -0.001 0.000 1.100 215 I CA 1.415 62.725 61.300 0.017 0.000 1.374 215 I CB -1.252 36.761 38.000 0.023 0.000 1.057 215 I HN 0.307 nan 8.210 nan 0.000 0.413 216 K N 0.176 120.574 120.400 -0.003 0.000 2.057 216 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 216 K C 2.222 178.803 176.600 -0.031 0.000 1.049 216 K CA 1.410 57.688 56.287 -0.015 0.000 0.931 216 K CB -0.113 32.378 32.500 -0.015 0.000 0.714 216 K HN 0.246 nan 8.250 nan 0.000 0.440 217 M N 0.271 119.843 119.600 -0.047 0.000 2.099 217 M HA -0.167 4.313 4.480 -0.001 0.000 0.262 217 M C 2.250 178.519 176.300 -0.052 0.000 1.067 217 M CA 1.159 56.418 55.300 -0.068 0.000 1.124 217 M CB -0.306 32.224 32.600 -0.116 0.000 1.353 217 M HN 0.123 nan 8.290 nan 0.000 0.410 218 L N 0.775 121.974 121.223 -0.039 0.000 2.083 218 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 218 L C 1.686 178.543 176.870 -0.021 0.000 1.083 218 L CA 1.976 56.801 54.840 -0.025 0.000 0.752 218 L CB -0.694 41.359 42.059 -0.009 0.000 0.899 218 L HN 0.193 nan 8.230 nan 0.000 0.433 219 D N -0.695 119.693 120.400 -0.020 0.000 2.097 219 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 219 D C 2.143 178.427 176.300 -0.026 0.000 0.984 219 D CA 1.369 55.357 54.000 -0.020 0.000 0.826 219 D CB -0.215 40.575 40.800 -0.017 0.000 0.973 219 D HN 0.300 nan 8.370 nan 0.000 0.460 220 L N 0.945 122.149 121.223 -0.032 0.000 2.046 220 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 220 L C 2.099 178.946 176.870 -0.039 0.000 1.077 220 L CA 1.601 56.419 54.840 -0.037 0.000 0.747 220 L CB -0.875 41.158 42.059 -0.042 0.000 0.896 220 L HN -0.038 nan 8.230 nan 0.000 0.432 221 A N -1.248 121.551 122.820 -0.036 0.000 1.877 221 A HA -0.261 4.059 4.320 -0.001 0.000 0.216 221 A C 2.212 179.779 177.584 -0.028 0.000 1.186 221 A CA 1.760 53.778 52.037 -0.031 0.000 0.620 221 A CB -0.608 18.377 19.000 -0.026 0.000 0.822 221 A HN 0.621 nan 8.150 nan 0.000 0.443 222 Q N -0.490 119.295 119.800 -0.024 0.000 2.181 222 Q HA -0.175 4.165 4.340 -0.001 0.000 0.205 222 Q C 1.984 177.966 176.000 -0.030 0.000 0.980 222 Q CA 1.588 57.377 55.803 -0.023 0.000 0.862 222 Q CB -0.136 28.590 28.738 -0.018 0.000 0.905 222 Q HN 0.652 nan 8.270 nan 0.000 0.429 223 K N -0.570 119.809 120.400 -0.034 0.000 2.103 223 K HA -0.064 4.255 4.320 -0.001 0.000 0.204 223 K C 2.085 178.654 176.600 -0.050 0.000 1.052 223 K CA 1.029 57.292 56.287 -0.040 0.000 0.945 223 K CB -0.155 32.322 32.500 -0.039 0.000 0.722 223 K HN 0.234 nan 8.250 nan 0.000 0.443 224 G N 1.945 110.713 108.800 -0.054 0.000 2.418 224 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.217 224 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.217 224 G C 1.447 176.307 174.900 -0.066 0.000 1.158 224 G CA 0.437 45.493 45.100 -0.072 0.000 0.771 224 G HN 0.044 nan 8.290 nan 0.000 0.545 225 I N 1.550 122.095 120.570 -0.041 0.000 2.208 225 I HA -0.164 4.005 4.170 -0.001 0.000 0.245 225 I C 2.405 178.499 176.117 -0.038 0.000 1.097 225 I CA 0.914 62.199 61.300 -0.025 0.000 1.363 225 I CB -1.048 36.943 38.000 -0.015 0.000 1.051 225 I HN 0.190 nan 8.210 nan 0.000 0.413 226 N N 0.909 119.580 118.700 -0.047 0.000 2.120 226 N HA -0.186 4.553 4.740 -0.001 0.000 0.188 226 N C 1.716 177.186 175.510 -0.067 0.000 1.024 226 N CA 1.247 54.262 53.050 -0.059 0.000 0.852 226 N CB 0.119 38.574 38.487 -0.054 0.000 1.003 226 N HN 0.494 nan 8.380 nan 0.000 0.424 227 E N 0.628 120.789 120.200 -0.066 0.000 2.077 227 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 227 E C 2.157 178.719 176.600 -0.063 0.000 0.989 227 E CA 0.674 57.032 56.400 -0.069 0.000 0.800 227 E CB -0.072 29.581 29.700 -0.078 0.000 0.746 227 E HN 0.334 nan 8.360 nan 0.000 0.452 228 L N 0.753 121.941 121.223 -0.059 0.000 2.093 228 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 228 L C 2.375 179.251 176.870 0.011 0.000 1.085 228 L CA 0.823 55.654 54.840 -0.016 0.000 0.755 228 L CB -0.255 41.812 42.059 0.015 0.000 0.904 228 L HN 0.173 nan 8.230 nan 0.000 0.435 229 I N -0.750 119.800 120.570 -0.034 0.000 2.676 229 I HA -0.152 4.018 4.170 -0.001 0.000 0.259 229 I C 2.313 178.325 176.117 -0.176 0.000 1.194 229 I CA 0.557 61.802 61.300 -0.092 0.000 1.473 229 I CB -0.232 37.689 38.000 -0.132 0.000 1.096 229 I HN 0.263 nan 8.210 nan 0.000 0.443 230 E N 1.035 121.162 120.200 -0.122 0.000 2.107 230 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 230 E C 2.354 178.912 176.600 -0.070 0.000 0.982 230 E CA 0.930 57.257 56.400 -0.122 0.000 0.809 230 E CB -0.175 29.473 29.700 -0.087 0.000 0.756 230 E HN 0.473 nan 8.360 nan 0.000 0.459 231 L N 0.711 121.922 121.223 -0.020 0.000 1.976 231 L HA -0.232 4.108 4.340 -0.001 0.000 0.209 231 L C 2.660 179.586 176.870 0.093 0.000 1.071 231 L CA 1.383 56.242 54.840 0.031 0.000 0.746 231 L CB -0.545 41.545 42.059 0.052 0.000 0.890 231 L HN 0.116 nan 8.230 nan 0.000 0.432 232 Q N 0.079 119.974 119.800 0.159 0.000 2.133 232 Q HA -0.287 4.053 4.340 -0.001 0.000 0.208 232 Q C 2.222 178.473 176.000 0.418 0.000 0.991 232 Q CA 1.762 57.788 55.803 0.372 0.000 0.867 232 Q CB -0.190 28.875 28.738 0.544 0.000 0.911 232 Q HN 0.414 nan 8.270 nan 0.000 0.417 233 K N 0.794 121.214 120.400 0.033 0.000 2.152 233 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 233 K C 1.787 178.453 176.600 0.109 0.000 1.048 233 K CA 1.115 57.360 56.287 -0.071 0.000 0.933 233 K CB -0.037 32.228 32.500 -0.392 0.000 0.721 233 K HN 0.130 nan 8.250 nan 0.000 0.447 234 K N 0.590 121.027 120.400 0.062 0.000 2.519 234 K HA -0.064 4.256 4.320 -0.001 0.000 0.196 234 K C 1.492 178.108 176.600 0.026 0.000 1.041 234 K CA 0.622 56.930 56.287 0.036 0.000 0.954 234 K CB 0.058 32.568 32.500 0.017 0.000 0.774 234 K HN 0.162 nan 8.250 nan 0.000 0.480 235 L N -0.300 120.949 121.223 0.044 0.000 2.567 235 L HA 0.102 4.442 4.340 -0.001 0.000 0.225 235 L C -0.054 176.498 176.870 -0.530 0.000 1.119 235 L CA 0.048 54.752 54.840 -0.226 0.000 0.871 235 L CB 0.121 42.001 42.059 -0.298 0.000 1.036 235 L HN 0.047 nan 8.230 nan 0.000 0.459 236 Y N -1.859 118.547 120.300 0.175 0.000 2.605 236 Y HA 0.564 5.114 4.550 -0.001 0.000 0.343 236 Y C -0.316 175.596 175.900 0.020 0.000 1.036 236 Y CA -1.084 57.094 58.100 0.130 0.000 1.065 236 Y CB 2.024 40.588 38.460 0.174 0.000 1.288 236 Y HN -0.513 nan 8.280 nan 0.000 0.481 237 V N 3.586 123.576 119.914 0.126 0.000 2.447 237 V HA 0.467 4.586 4.120 -0.001 0.000 0.292 237 V C -0.761 175.300 176.094 -0.054 0.000 1.021 237 V CA -0.626 61.688 62.300 0.024 0.000 0.850 237 V CB 1.158 33.001 31.823 0.032 0.000 1.005 237 V HN 0.528 nan 8.190 nan 0.000 0.426 238 I N 4.078 124.549 120.570 -0.165 0.000 2.646 238 I HA 0.681 4.850 4.170 -0.001 0.000 0.299 238 I C -0.456 175.573 176.117 -0.147 0.000 1.036 238 I CA -0.438 60.681 61.300 -0.301 0.000 1.074 238 I CB 2.188 39.775 38.000 -0.687 0.000 1.258 238 I HN 0.633 nan 8.210 nan 0.000 0.430 239 Q N 4.180 123.926 119.800 -0.091 0.000 2.313 239 Q HA 0.176 4.515 4.340 -0.001 0.000 0.255 239 Q C -1.119 174.882 176.000 0.002 0.000 0.944 239 Q CA -0.522 55.262 55.803 -0.032 0.000 0.881 239 Q CB 1.462 30.193 28.738 -0.010 0.000 1.375 239 Q HN 0.663 nan 8.270 nan 0.000 0.422 240 D N 3.052 123.459 120.400 0.012 0.000 2.686 240 D HA -0.208 4.432 4.640 -0.001 0.000 0.235 240 D C 0.719 177.054 176.300 0.058 0.000 1.160 240 D CA 2.566 56.585 54.000 0.032 0.000 0.645 240 D CB -1.095 39.722 40.800 0.028 0.000 1.039 240 D HN 1.153 nan 8.370 nan 0.000 0.423 241 G N -0.318 108.535 108.800 0.088 0.000 2.184 241 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.264 241 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.264 241 G C 0.291 175.331 174.900 0.233 0.000 0.975 241 G CA 0.666 45.870 45.100 0.175 0.000 0.642 241 G HN 0.570 nan 8.290 nan 0.000 0.536 242 K N -0.337 120.154 120.400 0.153 0.000 2.234 242 K HA 0.452 4.772 4.320 -0.001 0.000 0.277 242 K C -0.850 175.874 176.600 0.207 0.000 1.038 242 K CA -0.623 55.761 56.287 0.162 0.000 0.888 242 K CB 1.051 33.604 32.500 0.089 0.000 1.091 242 K HN 0.141 nan 8.250 nan 0.000 0.467 243 W N 2.033 123.334 121.300 0.000 0.000 2.478 243 W HA 0.307 4.967 4.660 -0.001 0.000 0.318 243 W C 0.282 176.870 176.519 0.115 0.000 1.062 243 W CA -0.396 56.981 57.345 0.053 0.000 1.210 243 W CB 1.253 30.701 29.460 -0.021 0.000 1.325 243 W HN 0.334 nan 8.180 nan 0.000 0.496 244 E N 1.850 122.246 120.200 0.327 0.000 2.367 244 E HA 0.434 4.784 4.350 -0.001 0.000 0.273 244 E C -0.579 176.191 176.600 0.283 0.000 0.903 244 E CA -1.303 55.255 56.400 0.263 0.000 0.764 244 E CB 2.118 31.913 29.700 0.158 0.000 1.252 244 E HN 0.374 nan 8.360 nan 0.000 0.446 245 R N 0.378 120.995 120.500 0.196 0.000 2.490 245 R HA 0.296 4.636 4.340 -0.001 0.000 0.278 245 R C 0.956 177.261 176.300 0.009 0.000 1.069 245 R CA -0.253 55.881 56.100 0.056 0.000 1.080 245 R CB 0.629 30.934 30.300 0.009 0.000 1.030 245 R HN 0.579 nan 8.270 nan 0.000 0.491 246 S N 0.795 116.456 115.700 -0.065 0.000 2.625 246 S HA 0.076 4.546 4.470 -0.001 0.000 0.262 246 S C 0.596 175.177 174.600 -0.031 0.000 1.223 246 S CA -0.564 57.618 58.200 -0.031 0.000 0.993 246 S CB 0.712 63.888 63.200 -0.041 0.000 1.051 246 S HN 0.592 nan 8.310 nan 0.000 0.562 247 E N -0.054 120.135 120.200 -0.018 0.000 2.479 247 E HA 0.302 4.651 4.350 -0.001 0.000 0.193 247 E C -0.060 176.531 176.600 -0.015 0.000 1.049 247 E CA -0.047 56.346 56.400 -0.011 0.000 0.870 247 E CB -0.288 29.411 29.700 -0.002 0.000 0.944 247 E HN 0.505 nan 8.360 nan 0.000 0.492 248 L N 1.163 122.370 121.223 -0.026 0.000 2.397 248 L HA 0.124 4.464 4.340 -0.001 0.000 0.271 248 L C 1.493 178.351 176.870 -0.020 0.000 1.148 248 L CA -0.110 54.720 54.840 -0.018 0.000 0.825 248 L CB 0.675 42.724 42.059 -0.018 0.000 1.117 248 L HN -0.269 nan 8.230 nan 0.000 0.456 249 K N 1.357 121.758 120.400 0.001 0.000 2.335 249 K HA 0.193 4.512 4.320 -0.001 0.000 0.195 249 K C 0.122 176.739 176.600 0.030 0.000 1.058 249 K CA 0.441 56.737 56.287 0.014 0.000 0.988 249 K CB 0.739 33.254 32.500 0.025 0.000 0.880 249 K HN 0.604 nan 8.250 nan 0.000 0.513 250 E N 0.219 120.435 120.200 0.027 0.000 2.340 250 E HA 0.405 4.755 4.350 -0.001 0.000 0.273 250 E C -1.619 175.000 176.600 0.031 0.000 0.891 250 E CA -0.600 55.823 56.400 0.038 0.000 0.757 250 E CB 2.327 32.053 29.700 0.044 0.000 1.231 250 E HN -0.271 nan 8.360 nan 0.000 0.439 251 V N 2.420 122.359 119.914 0.041 0.000 2.841 251 V HA 0.602 4.721 4.120 -0.001 0.000 0.310 251 V C -0.988 175.133 176.094 0.045 0.000 1.090 251 V CA -0.277 62.046 62.300 0.039 0.000 0.930 251 V CB 2.157 34.010 31.823 0.049 0.000 1.014 251 V HN 0.809 nan 8.190 nan 0.000 0.425 252 S N 2.480 118.200 115.700 0.033 0.000 2.588 252 S HA 0.735 5.204 4.470 -0.001 0.000 0.275 252 S C -0.463 174.147 174.600 0.016 0.000 1.130 252 S CA -0.290 57.929 58.200 0.031 0.000 0.855 252 S CB 1.932 65.148 63.200 0.028 0.000 1.116 252 S HN 1.239 nan 8.310 nan 0.000 0.472 253 S N 0.186 115.891 115.700 0.007 0.000 2.601 253 S HA 0.346 4.816 4.470 -0.001 0.000 0.271 253 S C 0.855 175.450 174.600 -0.010 0.000 1.305 253 S CA 0.132 58.326 58.200 -0.011 0.000 1.022 253 S CB 0.939 64.120 63.200 -0.033 0.000 0.940 253 S HN 0.965 nan 8.310 nan 0.000 0.525 254 T N 1.956 116.501 114.554 -0.014 0.000 3.067 254 T HA 0.146 4.495 4.350 -0.001 0.000 0.261 254 T C 0.506 175.197 174.700 -0.015 0.000 1.110 254 T CA 1.125 63.218 62.100 -0.012 0.000 1.113 254 T CB -1.237 67.623 68.868 -0.013 0.000 0.917 254 T HN 1.007 nan 8.240 nan 0.000 0.499 255 T N 0.000 114.540 114.554 -0.023 0.000 3.816 255 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 255 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 255 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 255 T HN 0.000 nan 8.240 nan 0.000 0.658