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 2aot_1_A DATA FIRST_RESID 5 DATA SEQUENCE MRSLFSDHGK YVESFRRFLN HSTEHQCMQE FMDKKLPGII GRIGDTKSEI DATA SEQUENCE KILSIGGGAG EIDLQILSKV QAQYPGVCIN NEVVEPSAEQ IAKYKELVAK DATA SEQUENCE TSNLENVKFA WHKETSSEYQ SRMLEKKELQ KWDFIHMIQM LYYVKDIPAT DATA SEQUENCE LKFFHSLLGT NAKMLIIVVS GSSGWDKLWK KYGSRFPQDD LCQYITSDDL DATA SEQUENCE TQMLDNLGLK YEXYDLLSTM DISDCFIDGN ENGDLLWDFL TETXNFNATA DATA SEQUENCE PPDLRAELGK DLQEPEFSAK KEGKVLFNNT LSFIVIEA 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.347 176.300 0.079 0.000 1.140 5 M CA 0.000 55.342 55.300 0.071 0.000 0.988 5 M CB 0.000 32.667 32.600 0.113 0.000 1.302 6 R N 1.278 121.822 120.500 0.073 0.000 2.338 6 R HA 0.801 5.142 4.340 0.001 0.000 0.317 6 R C 0.009 176.362 176.300 0.088 0.000 0.968 6 R CA -0.420 55.724 56.100 0.074 0.000 0.849 6 R CB 0.931 31.264 30.300 0.056 0.000 1.128 6 R HN 0.825 nan 8.270 nan 0.000 0.448 7 S N 1.736 117.503 115.700 0.111 0.000 2.549 7 S HA 0.069 4.540 4.470 0.001 0.000 0.286 7 S C 1.202 175.863 174.600 0.102 0.000 1.314 7 S CA -0.290 57.997 58.200 0.145 0.000 1.062 7 S CB 0.871 64.211 63.200 0.233 0.000 0.865 7 S HN 0.824 nan 8.310 nan 0.000 0.498 8 L N 2.616 123.837 121.223 -0.002 0.000 2.263 8 L HA 0.024 4.364 4.340 0.001 0.000 0.216 8 L C 1.551 178.330 176.870 -0.153 0.000 1.111 8 L CA 1.556 56.324 54.840 -0.120 0.000 0.773 8 L CB -1.053 40.855 42.059 -0.252 0.000 0.906 8 L HN 0.822 nan 8.230 nan 0.000 0.439 9 F N -1.320 118.640 119.950 0.017 0.000 2.325 9 F HA -0.047 4.480 4.527 0.001 0.000 0.299 9 F C 2.090 177.905 175.800 0.025 0.000 1.090 9 F CA 0.903 58.913 58.000 0.017 0.000 1.392 9 F CB -0.505 38.497 39.000 0.003 0.000 1.053 9 F HN -0.047 nan 8.300 nan 0.000 0.521 10 S N 0.100 115.910 115.700 0.184 0.000 2.767 10 S HA 0.297 4.768 4.470 0.001 0.000 0.253 10 S C 0.164 174.815 174.600 0.085 0.000 1.082 10 S CA 0.707 58.978 58.200 0.119 0.000 1.148 10 S CB -1.203 62.054 63.200 0.095 0.000 0.808 10 S HN 0.448 nan 8.310 nan 0.000 0.466 11 D N -0.283 120.168 120.400 0.084 0.000 2.668 11 D HA 0.278 4.919 4.640 0.001 0.000 0.234 11 D C 0.173 176.514 176.300 0.068 0.000 1.349 11 D CA -0.665 53.374 54.000 0.066 0.000 0.889 11 D CB -0.670 40.152 40.800 0.037 0.000 1.520 11 D HN 0.286 nan 8.370 nan 0.000 0.521 12 H N 0.667 119.742 119.070 0.008 0.000 2.289 12 H HA -0.089 4.468 4.556 0.001 0.000 0.294 12 H C 2.689 178.016 175.328 -0.001 0.000 1.095 12 H CA 3.878 59.925 56.048 -0.002 0.000 1.256 12 H CB -0.169 29.590 29.762 -0.004 0.000 1.359 12 H HN 0.551 nan 8.280 nan 0.000 0.487 13 G N 0.143 108.917 108.800 -0.042 0.000 2.469 13 G HA2 -0.311 3.649 3.960 0.001 0.000 0.219 13 G HA3 -0.311 3.649 3.960 0.001 0.000 0.219 13 G C 1.687 176.529 174.900 -0.097 0.000 1.150 13 G CA 1.120 46.165 45.100 -0.091 0.000 0.763 13 G HN 0.430 nan 8.290 nan 0.000 0.561 14 K N -0.749 119.619 120.400 -0.053 0.000 2.007 14 K HA 0.013 4.333 4.320 0.001 0.000 0.206 14 K C 2.683 179.257 176.600 -0.043 0.000 1.047 14 K CA 1.475 57.743 56.287 -0.031 0.000 0.937 14 K CB -0.771 31.724 32.500 -0.009 0.000 0.718 14 K HN 0.420 nan 8.250 nan 0.000 0.438 15 Y N 1.383 121.639 120.300 -0.075 0.000 2.102 15 Y HA -0.247 4.304 4.550 0.001 0.000 0.280 15 Y C 2.585 178.477 175.900 -0.014 0.000 1.178 15 Y CA 2.189 60.249 58.100 -0.068 0.000 1.146 15 Y CB -1.467 36.918 38.460 -0.125 0.000 0.968 15 Y HN -0.107 nan 8.280 nan 0.000 0.504 16 V N 0.237 120.053 119.914 -0.162 0.000 2.332 16 V HA -0.277 3.843 4.120 0.001 0.000 0.248 16 V C 2.336 178.421 176.094 -0.016 0.000 1.055 16 V CA 2.345 64.560 62.300 -0.142 0.000 1.038 16 V CB -0.693 30.933 31.823 -0.329 0.000 0.651 16 V HN 0.710 nan 8.190 nan 0.000 0.450 17 E N 0.493 120.676 120.200 -0.029 0.000 2.106 17 E HA -0.127 4.223 4.350 0.001 0.000 0.192 17 E C 2.335 178.951 176.600 0.027 0.000 0.984 17 E CA 1.591 57.990 56.400 -0.002 0.000 0.806 17 E CB -0.304 29.390 29.700 -0.009 0.000 0.750 17 E HN 0.577 nan 8.360 nan 0.000 0.458 18 S N -0.266 115.470 115.700 0.060 0.000 2.345 18 S HA -0.090 4.380 4.470 0.001 0.000 0.220 18 S C 1.715 176.332 174.600 0.029 0.000 1.031 18 S CA 1.024 59.276 58.200 0.088 0.000 0.996 18 S CB -0.583 62.726 63.200 0.182 0.000 0.882 18 S HN 0.353 nan 8.310 nan 0.000 0.445 19 F N 2.817 122.770 119.950 0.006 0.000 2.069 19 F HA -0.232 4.295 4.527 0.001 0.000 0.298 19 F C 2.980 178.718 175.800 -0.103 0.000 1.113 19 F CA 1.968 59.937 58.000 -0.051 0.000 1.214 19 F CB -0.650 38.398 39.000 0.080 0.000 0.978 19 F HN 0.159 nan 8.300 nan 0.000 0.474 20 R N 0.456 121.062 120.500 0.178 0.000 2.119 20 R HA -0.227 4.114 4.340 0.001 0.000 0.246 20 R C 2.190 178.453 176.300 -0.061 0.000 1.146 20 R CA 2.581 58.720 56.100 0.064 0.000 0.962 20 R CB -2.304 28.016 30.300 0.034 0.000 0.863 20 R HN 0.467 nan 8.270 nan 0.000 0.442 21 R N -0.274 120.170 120.500 -0.093 0.000 2.073 21 R HA -0.010 4.331 4.340 0.001 0.000 0.234 21 R C 2.227 178.387 176.300 -0.234 0.000 1.134 21 R CA 1.811 57.829 56.100 -0.137 0.000 0.952 21 R CB -1.523 28.712 30.300 -0.108 0.000 0.850 21 R HN 0.741 nan 8.270 nan 0.000 0.433 22 F N 1.451 121.048 119.950 -0.588 0.000 2.025 22 F HA -0.155 4.372 4.527 0.001 0.000 0.297 22 F C 2.190 177.700 175.800 -0.483 0.000 1.132 22 F CA 2.014 59.546 58.000 -0.781 0.000 1.191 22 F CB -0.660 37.360 39.000 -1.633 0.000 0.963 22 F HN 0.119 nan 8.300 nan 0.000 0.481 23 L N 0.337 121.169 121.223 -0.652 0.000 2.081 23 L HA -0.271 4.069 4.340 0.001 0.000 0.212 23 L C 2.321 178.926 176.870 -0.441 0.000 1.080 23 L CA 1.781 56.249 54.840 -0.620 0.000 0.754 23 L CB -1.748 40.093 42.059 -0.363 0.000 0.893 23 L HN 0.493 nan 8.230 nan 0.000 0.433 24 N N -1.789 116.729 118.700 -0.303 0.000 2.383 24 N HA 0.041 4.781 4.740 0.001 0.000 0.192 24 N C 1.018 176.406 175.510 -0.204 0.000 1.141 24 N CA 0.780 53.708 53.050 -0.204 0.000 0.851 24 N CB -0.967 nan 38.487 nan 0.000 0.976 24 N HN 0.700 nan 8.380 nan 0.000 0.465 25 H N -0.857 118.042 119.070 -0.286 0.000 2.767 25 H HA 0.688 5.244 4.556 0.001 0.000 0.235 25 H C 0.475 175.645 175.328 -0.263 0.000 1.256 25 H CA 0.344 56.258 56.048 -0.223 0.000 0.957 25 H CB -0.201 29.455 29.762 -0.177 0.000 2.117 25 H HN 0.803 nan 8.280 nan 0.000 0.602 26 S N -1.763 113.742 115.700 -0.326 0.000 2.656 26 S HA 0.324 4.795 4.470 0.001 0.000 0.265 26 S C 0.393 174.850 174.600 -0.238 0.000 1.132 26 S CA 0.130 58.155 58.200 -0.293 0.000 0.819 26 S CB 0.672 63.575 63.200 -0.495 0.000 1.119 26 S HN 0.809 nan 8.310 nan 0.000 0.476 27 T N -2.389 112.087 114.554 -0.130 0.000 3.223 27 T HA 0.324 4.675 4.350 0.001 0.000 0.259 27 T C 1.009 175.710 174.700 0.001 0.000 1.015 27 T CA 0.598 62.669 62.100 -0.049 0.000 0.908 27 T CB 0.048 68.922 68.868 0.011 0.000 1.054 27 T HN 0.672 nan 8.240 nan 0.000 0.567 28 E N 2.399 122.547 120.200 -0.087 0.000 2.045 28 E HA -0.296 4.054 4.350 0.001 0.000 0.212 28 E C 1.771 178.500 176.600 0.215 0.000 1.039 28 E CA 2.189 58.621 56.400 0.052 0.000 0.860 28 E CB -0.563 29.080 29.700 -0.096 0.000 0.776 28 E HN 0.825 nan 8.360 nan 0.000 0.467 29 H N -0.823 118.263 119.070 0.025 0.000 2.421 29 H HA -0.109 4.447 4.556 0.001 0.000 0.298 29 H C 2.301 177.677 175.328 0.080 0.000 1.087 29 H CA 0.982 57.072 56.048 0.071 0.000 1.330 29 H CB 0.082 29.872 29.762 0.047 0.000 1.388 29 H HN 0.383 nan 8.280 nan 0.000 0.526 30 Q N 0.645 120.549 119.800 0.173 0.000 2.046 30 Q HA -0.177 4.163 4.340 0.001 0.000 0.200 30 Q C 2.628 178.714 176.000 0.143 0.000 0.975 30 Q CA 1.570 57.446 55.803 0.120 0.000 0.836 30 Q CB -0.377 28.403 28.738 0.071 0.000 0.896 30 Q HN 0.444 nan 8.270 nan 0.000 0.428 31 C N 0.521 119.921 119.300 0.167 0.000 2.398 31 C HA -0.178 4.283 4.460 0.001 0.000 0.276 31 C C 2.652 177.819 174.990 0.295 0.000 1.222 31 C CA 1.354 60.503 59.018 0.217 0.000 1.746 31 C CB -0.917 26.973 27.740 0.250 0.000 2.039 31 C HN 0.698 nan 8.230 nan 0.000 0.470 32 M N -0.486 119.311 119.600 0.329 0.000 2.175 32 M HA -0.131 4.349 4.480 0.001 0.000 0.264 32 M C 2.419 178.875 176.300 0.259 0.000 1.063 32 M CA 1.389 56.916 55.300 0.379 0.000 1.119 32 M CB -0.630 32.153 32.600 0.304 0.000 1.377 32 M HN 0.423 nan 8.290 nan 0.000 0.415 33 Q N 0.442 120.345 119.800 0.171 0.000 2.170 33 Q HA -0.196 4.145 4.340 0.001 0.000 0.203 33 Q C 1.720 177.776 176.000 0.093 0.000 0.976 33 Q CA 1.484 57.353 55.803 0.110 0.000 0.858 33 Q CB -0.219 28.568 28.738 0.083 0.000 0.907 33 Q HN 0.608 nan 8.270 nan 0.000 0.433 34 E N -0.829 119.438 120.200 0.110 0.000 2.072 34 E HA -0.158 4.193 4.350 0.001 0.000 0.191 34 E C 1.753 178.380 176.600 0.045 0.000 0.985 34 E CA 0.524 56.967 56.400 0.072 0.000 0.801 34 E CB -0.127 29.625 29.700 0.087 0.000 0.750 34 E HN 0.256 nan 8.360 nan 0.000 0.452 35 F N 1.259 121.159 119.950 -0.084 0.000 2.146 35 F HA -0.137 4.391 4.527 0.001 0.000 0.298 35 F C 2.169 177.914 175.800 -0.092 0.000 1.096 35 F CA 1.502 59.383 58.000 -0.197 0.000 1.275 35 F CB -0.063 38.623 39.000 -0.523 0.000 1.008 35 F HN 0.016 nan 8.300 nan 0.000 0.480 36 M N -0.459 119.181 119.600 0.065 0.000 2.175 36 M HA -0.171 4.310 4.480 0.001 0.000 0.264 36 M C 1.524 177.766 176.300 -0.096 0.000 1.063 36 M CA 1.503 56.802 55.300 -0.002 0.000 1.119 36 M CB -0.778 31.871 32.600 0.080 0.000 1.377 36 M HN 0.064 nan 8.290 nan 0.000 0.415 37 D N 0.842 121.199 120.400 -0.071 0.000 2.103 37 D HA -0.072 4.569 4.640 0.001 0.000 0.199 37 D C 2.051 178.275 176.300 -0.126 0.000 0.978 37 D CA 1.134 55.089 54.000 -0.076 0.000 0.829 37 D CB -0.026 40.753 40.800 -0.036 0.000 0.981 37 D HN 0.206 nan 8.370 nan 0.000 0.464 38 K N 0.225 120.527 120.400 -0.163 0.000 2.284 38 K HA 0.127 4.447 4.320 0.001 0.000 0.198 38 K C 1.695 178.108 176.600 -0.312 0.000 1.048 38 K CA 0.476 56.649 56.287 -0.189 0.000 0.987 38 K CB 0.537 32.960 32.500 -0.129 0.000 0.800 38 K HN 0.043 nan 8.250 nan 0.000 0.486 39 K N 0.372 120.454 120.400 -0.531 0.000 2.286 39 K HA 0.149 4.470 4.320 0.001 0.000 0.203 39 K C 2.007 178.242 176.600 -0.609 0.000 1.078 39 K CA -0.037 55.809 56.287 -0.736 0.000 0.957 39 K CB -0.453 31.201 32.500 -1.410 0.000 1.018 39 K HN -0.071 nan 8.250 nan 0.000 0.484 40 L N 2.728 123.587 121.223 -0.606 0.000 2.021 40 L HA -0.154 4.187 4.340 0.001 0.000 0.215 40 L C -1.159 175.589 176.870 -0.204 0.000 1.074 40 L CA 2.098 56.763 54.840 -0.292 0.000 0.760 40 L CB -1.298 40.674 42.059 -0.146 0.000 0.889 40 L HN 0.042 nan 8.230 nan 0.000 0.433 41 P HA -0.162 nan 4.420 nan 0.000 0.216 41 P C 1.552 178.776 177.300 -0.126 0.000 1.157 41 P CA 2.008 65.024 63.100 -0.140 0.000 0.880 41 P CB -0.385 31.237 31.700 -0.130 0.000 0.791 42 G N -1.087 107.628 108.800 -0.142 0.000 2.421 42 G HA2 -0.178 3.783 3.960 0.001 0.000 0.217 42 G HA3 -0.178 3.783 3.960 0.001 0.000 0.217 42 G C 1.495 176.350 174.900 -0.076 0.000 1.143 42 G CA 0.341 45.376 45.100 -0.107 0.000 0.784 42 G HN 0.236 nan 8.290 nan 0.000 0.541 43 I N 0.892 121.411 120.570 -0.086 0.000 2.202 43 I HA -0.075 4.096 4.170 0.001 0.000 0.242 43 I C 1.950 178.052 176.117 -0.026 0.000 1.091 43 I CA 0.927 62.217 61.300 -0.017 0.000 1.368 43 I CB -0.038 37.984 38.000 0.037 0.000 1.058 43 I HN 0.252 nan 8.210 nan 0.000 0.410 44 I N -1.544 118.958 120.570 -0.114 0.000 3.884 44 I HA 0.345 4.516 4.170 0.001 0.000 0.330 44 I C 1.680 177.798 176.117 0.001 0.000 1.451 44 I CA -0.115 61.099 61.300 -0.143 0.000 1.165 44 I CB -0.754 37.006 38.000 -0.400 0.000 1.097 44 I HN -0.084 nan 8.210 nan 0.000 0.404 45 G N 1.038 109.838 108.800 0.000 0.000 2.509 45 G HA2 -0.065 3.896 3.960 0.001 0.000 0.218 45 G HA3 -0.065 3.896 3.960 0.001 0.000 0.218 45 G C 1.476 176.432 174.900 0.094 0.000 1.124 45 G CA 0.157 45.263 45.100 0.009 0.000 0.776 45 G HN 0.337 nan 8.290 nan 0.000 0.547 46 R N -0.132 120.451 120.500 0.138 0.000 2.572 46 R HA 0.207 4.547 4.340 0.001 0.000 0.370 46 R C 1.995 178.393 176.300 0.163 0.000 1.005 46 R CA -0.058 56.150 56.100 0.181 0.000 1.146 46 R CB -0.113 30.240 30.300 0.088 0.000 1.390 46 R HN 0.625 nan 8.270 nan 0.000 0.553 47 I N -3.126 117.516 120.570 0.121 0.000 2.676 47 I HA 0.102 4.273 4.170 0.001 0.000 0.259 47 I C 1.428 177.465 176.117 -0.133 0.000 1.194 47 I CA 1.553 62.864 61.300 0.018 0.000 1.473 47 I CB -0.163 37.851 38.000 0.023 0.000 1.096 47 I HN -0.076 nan 8.210 nan 0.000 0.443 48 G N 0.463 109.026 108.800 -0.395 0.000 3.088 48 G HA2 0.037 3.998 3.960 0.001 0.000 0.217 48 G HA3 0.037 3.998 3.960 0.001 0.000 0.217 48 G C -0.117 174.607 174.900 -0.294 0.000 1.159 48 G CA -0.233 44.378 45.100 -0.814 0.000 0.760 48 G HN 0.267 nan 8.290 nan 0.000 0.550 49 D N 1.270 121.694 120.400 0.041 0.000 2.493 49 D HA 0.276 4.917 4.640 0.001 0.000 0.240 49 D C 1.585 177.901 176.300 0.027 0.000 1.142 49 D CA 1.613 55.682 54.000 0.115 0.000 0.872 49 D CB 0.657 41.526 40.800 0.114 0.000 1.173 49 D HN 0.315 nan 8.370 nan 0.000 0.467 50 T N -1.398 113.175 114.554 0.033 0.000 6.974 50 T HA -0.286 4.065 4.350 0.001 0.000 0.287 50 T C 0.126 174.813 174.700 -0.021 0.000 2.146 50 T CA 1.213 63.316 62.100 0.006 0.000 3.451 50 T CB -1.935 66.933 68.868 0.000 0.000 1.630 50 T HN 0.520 nan 8.240 nan 0.000 1.173 51 K N 1.023 121.396 120.400 -0.045 0.000 2.203 51 K HA 0.691 5.012 4.320 0.001 0.000 0.251 51 K C 1.085 177.643 176.600 -0.069 0.000 0.944 51 K CA -0.242 56.001 56.287 -0.074 0.000 0.829 51 K CB 1.717 34.146 32.500 -0.117 0.000 1.125 51 K HN 0.226 nan 8.250 nan 0.000 0.430 52 S N 0.181 115.842 115.700 -0.064 0.000 2.540 52 S HA 0.070 4.541 4.470 0.001 0.000 0.218 52 S C 0.130 174.690 174.600 -0.067 0.000 0.977 52 S CA -0.225 57.945 58.200 -0.050 0.000 0.918 52 S CB 0.009 63.186 63.200 -0.038 0.000 0.806 52 S HN 0.658 nan 8.310 nan 0.000 0.496 53 E N 0.417 120.560 120.200 -0.095 0.000 2.335 53 E HA 0.467 4.817 4.350 0.001 0.000 0.280 53 E C -1.828 174.691 176.600 -0.134 0.000 0.918 53 E CA -0.663 55.673 56.400 -0.106 0.000 0.765 53 E CB 1.605 31.242 29.700 -0.105 0.000 1.218 53 E HN 0.314 nan 8.360 nan 0.000 0.425 54 I N 4.160 124.652 120.570 -0.131 0.000 2.330 54 I HA 0.300 4.471 4.170 0.001 0.000 0.289 54 I C -0.348 175.738 176.117 -0.052 0.000 1.001 54 I CA -0.634 60.590 61.300 -0.127 0.000 1.193 54 I CB 1.337 39.233 38.000 -0.173 0.000 1.345 54 I HN 0.228 nan 8.210 nan 0.000 0.461 55 K N 7.618 128.006 120.400 -0.021 0.000 2.234 55 K HA 0.613 4.934 4.320 0.001 0.000 0.277 55 K C -0.810 176.032 176.600 0.404 0.000 1.038 55 K CA -0.352 55.984 56.287 0.081 0.000 0.888 55 K CB 1.654 33.981 32.500 -0.289 0.000 1.091 55 K HN 0.500 nan 8.250 nan 0.000 0.467 56 I N 4.241 125.073 120.570 0.436 0.000 2.406 56 I HA 0.222 4.393 4.170 0.001 0.000 0.290 56 I C -1.028 175.144 176.117 0.092 0.000 0.999 56 I CA -1.156 60.341 61.300 0.328 0.000 1.124 56 I CB 1.498 39.657 38.000 0.264 0.000 1.289 56 I HN 0.326 nan 8.210 nan 0.000 0.441 57 L N 6.322 127.392 121.223 -0.255 0.000 2.294 57 L HA 0.415 4.756 4.340 0.001 0.000 0.283 57 L C -0.076 176.346 176.870 -0.746 0.000 1.015 57 L CA 0.159 54.548 54.840 -0.751 0.000 0.831 57 L CB 1.506 42.808 42.059 -1.262 0.000 1.217 57 L HN 0.542 nan 8.230 nan 0.000 0.420 58 S N 6.452 121.764 115.700 -0.647 0.000 2.410 58 S HA 0.589 5.059 4.470 0.001 0.000 0.304 58 S C -0.375 173.948 174.600 -0.462 0.000 1.095 58 S CA -0.762 57.010 58.200 -0.712 0.000 1.089 58 S CB 0.028 63.100 63.200 -0.214 0.000 0.968 58 S HN 0.461 nan 8.310 nan 0.000 0.480 59 I N 4.338 124.621 120.570 -0.478 0.000 2.336 59 I HA 0.387 4.558 4.170 0.001 0.000 0.292 59 I C 1.396 177.427 176.117 -0.143 0.000 0.991 59 I CA -0.011 61.069 61.300 -0.367 0.000 1.227 59 I CB 0.211 37.879 38.000 -0.554 0.000 1.366 59 I HN 0.977 nan 8.210 nan 0.000 0.466 60 G N 4.673 113.445 108.800 -0.048 0.000 2.221 60 G HA2 -0.244 3.717 3.960 0.001 0.000 0.265 60 G HA3 -0.244 3.717 3.960 0.001 0.000 0.265 60 G C 1.057 176.028 174.900 0.117 0.000 1.041 60 G CA 0.361 45.492 45.100 0.052 0.000 0.807 60 G HN 0.985 nan 8.290 nan 0.000 0.502 61 G N -0.338 108.558 108.800 0.160 0.000 2.501 61 G HA2 0.353 4.314 3.960 0.001 0.000 0.220 61 G HA3 0.353 4.314 3.960 0.001 0.000 0.220 61 G C 2.018 177.058 174.900 0.234 0.000 1.114 61 G CA 1.584 46.847 45.100 0.272 0.000 0.757 61 G HN 2.185 nan 8.290 nan 0.000 0.559 62 G N 0.030 108.956 108.800 0.210 0.000 2.591 62 G HA2 -0.018 3.942 3.960 0.001 0.000 0.298 62 G HA3 -0.018 3.942 3.960 0.001 0.000 0.298 62 G C 1.358 176.346 174.900 0.145 0.000 1.195 62 G CA 1.550 46.731 45.100 0.136 0.000 0.989 62 G HN 1.332 nan 8.290 nan 0.000 0.551 63 A N 0.172 123.002 122.820 0.016 0.000 2.251 63 A HA 0.545 4.865 4.320 0.001 0.000 0.209 63 A C 2.671 180.041 177.584 -0.357 0.000 1.187 63 A CA 1.864 53.868 52.037 -0.056 0.000 0.823 63 A CB -0.692 18.295 19.000 -0.021 0.000 0.846 63 A HN 2.928 nan 8.150 nan 0.000 0.486 64 G N -0.670 107.753 108.800 -0.628 0.000 2.199 64 G HA2 -0.327 3.634 3.960 0.001 0.000 0.254 64 G HA3 -0.327 3.634 3.960 0.001 0.000 0.254 64 G C 0.699 175.361 174.900 -0.395 0.000 0.982 64 G CA 0.865 45.316 45.100 -1.081 0.000 0.632 64 G HN 0.463 nan 8.290 nan 0.000 0.529 65 E N 0.569 120.648 120.200 -0.201 0.000 2.021 65 E HA -0.103 4.247 4.350 0.001 0.000 0.200 65 E C 2.572 179.103 176.600 -0.116 0.000 1.015 65 E CA 1.695 58.030 56.400 -0.107 0.000 0.824 65 E CB -0.228 29.444 29.700 -0.047 0.000 0.762 65 E HN 0.496 nan 8.360 nan 0.000 0.454 66 I N 1.361 121.841 120.570 -0.150 0.000 2.315 66 I HA -0.199 3.972 4.170 0.001 0.000 0.248 66 I C 1.417 177.514 176.117 -0.034 0.000 1.117 66 I CA 1.320 62.550 61.300 -0.116 0.000 1.404 66 I CB -1.136 36.796 38.000 -0.112 0.000 1.071 66 I HN 0.079 nan 8.210 nan 0.000 0.419 67 D N 0.968 121.373 120.400 0.008 0.000 2.123 67 D HA -0.157 4.483 4.640 0.001 0.000 0.196 67 D C 2.422 178.826 176.300 0.172 0.000 0.992 67 D CA 1.051 55.139 54.000 0.146 0.000 0.833 67 D CB -0.230 40.743 40.800 0.288 0.000 0.954 67 D HN 0.274 nan 8.370 nan 0.000 0.455 68 L N 0.168 121.465 121.223 0.124 0.000 2.109 68 L HA -0.132 4.209 4.340 0.001 0.000 0.207 68 L C 2.429 179.361 176.870 0.103 0.000 1.086 68 L CA 0.916 55.851 54.840 0.158 0.000 0.760 68 L CB -0.521 41.617 42.059 0.130 0.000 0.910 68 L HN 0.074 nan 8.230 nan 0.000 0.437 69 Q N 0.379 120.212 119.800 0.056 0.000 2.061 69 Q HA -0.225 4.115 4.340 0.001 0.000 0.204 69 Q C 2.351 178.383 176.000 0.054 0.000 0.984 69 Q CA 1.689 57.517 55.803 0.042 0.000 0.846 69 Q CB -0.166 28.584 28.738 0.020 0.000 0.902 69 Q HN 0.510 nan 8.270 nan 0.000 0.421 70 I N 0.498 121.106 120.570 0.064 0.000 2.226 70 I HA -0.315 3.855 4.170 0.001 0.000 0.245 70 I C 2.217 178.382 176.117 0.081 0.000 1.100 70 I CA 1.043 62.388 61.300 0.075 0.000 1.374 70 I CB -0.239 37.826 38.000 0.108 0.000 1.057 70 I HN 0.222 nan 8.210 nan 0.000 0.413 71 L N -0.167 121.127 121.223 0.119 0.000 2.042 71 L HA -0.262 4.079 4.340 0.001 0.000 0.210 71 L C 2.758 179.674 176.870 0.076 0.000 1.076 71 L CA 1.575 56.480 54.840 0.109 0.000 0.749 71 L CB -0.546 41.602 42.059 0.150 0.000 0.893 71 L HN 0.280 nan 8.230 nan 0.000 0.432 72 S N -0.422 115.322 115.700 0.073 0.000 2.383 72 S HA -0.177 4.293 4.470 0.001 0.000 0.229 72 S C 2.041 176.659 174.600 0.030 0.000 1.030 72 S CA 1.254 59.486 58.200 0.053 0.000 1.002 72 S CB -0.010 63.218 63.200 0.047 0.000 0.829 72 S HN 0.265 nan 8.310 nan 0.000 0.467 73 K N 0.771 121.180 120.400 0.016 0.000 2.167 73 K HA 0.155 4.476 4.320 0.001 0.000 0.203 73 K C 2.111 178.710 176.600 -0.002 0.000 1.052 73 K CA 0.752 57.032 56.287 -0.011 0.000 0.956 73 K CB -0.926 31.550 32.500 -0.038 0.000 0.735 73 K HN 0.361 nan 8.250 nan 0.000 0.451 74 V N 1.958 121.883 119.914 0.018 0.000 2.379 74 V HA -0.201 3.919 4.120 0.001 0.000 0.245 74 V C 2.364 178.538 176.094 0.132 0.000 1.044 74 V CA 1.500 63.842 62.300 0.070 0.000 1.036 74 V CB -0.435 31.408 31.823 0.033 0.000 0.664 74 V HN 0.334 nan 8.190 nan 0.000 0.453 75 Q N 0.070 119.919 119.800 0.081 0.000 2.084 75 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 75 Q C 2.443 178.475 176.000 0.054 0.000 0.978 75 Q CA 1.691 57.541 55.803 0.078 0.000 0.844 75 Q CB -0.419 28.352 28.738 0.056 0.000 0.898 75 Q HN 0.654 nan 8.270 nan 0.000 0.426 76 A N 0.838 123.671 122.820 0.022 0.000 1.972 76 A HA -0.259 4.062 4.320 0.001 0.000 0.219 76 A C 2.007 179.557 177.584 -0.058 0.000 1.169 76 A CA 1.744 53.772 52.037 -0.014 0.000 0.635 76 A CB -0.376 18.611 19.000 -0.022 0.000 0.810 76 A HN 0.254 nan 8.150 nan 0.000 0.446 77 Q N -1.954 117.805 119.800 -0.069 0.000 2.269 77 Q HA 0.020 4.360 4.340 0.001 0.000 0.201 77 Q C -0.591 175.124 176.000 -0.475 0.000 0.946 77 Q CA 0.999 56.654 55.803 -0.246 0.000 0.877 77 Q CB -0.035 28.574 28.738 -0.215 0.000 0.963 77 Q HN 0.680 nan 8.270 nan 0.000 0.472 78 Y N 0.094 120.376 120.300 -0.029 0.000 2.584 78 Y HA 0.415 4.966 4.550 0.001 0.000 0.358 78 Y C -2.242 173.648 175.900 -0.017 0.000 1.028 78 Y CA -2.964 55.122 58.100 -0.023 0.000 1.148 78 Y CB 1.053 39.499 38.460 -0.024 0.000 1.126 78 Y HN 0.034 nan 8.280 nan 0.000 0.658 79 P HA 0.074 nan 4.420 nan 0.000 0.265 79 P C 1.021 178.354 177.300 0.056 0.000 1.193 79 P CA 1.445 64.572 63.100 0.044 0.000 0.765 79 P CB 0.826 32.532 31.700 0.010 0.000 0.823 80 G N 1.420 110.247 108.800 0.045 0.000 2.196 80 G HA2 -0.248 3.712 3.960 0.001 0.000 0.268 80 G HA3 -0.248 3.712 3.960 0.001 0.000 0.268 80 G C 0.180 175.102 174.900 0.036 0.000 0.975 80 G CA 0.040 45.161 45.100 0.036 0.000 0.648 80 G HN 0.529 nan 8.290 nan 0.000 0.538 81 V N 1.250 121.196 119.914 0.054 0.000 2.461 81 V HA 0.403 4.523 4.120 0.001 0.000 0.275 81 V C 1.506 177.599 176.094 -0.002 0.000 1.047 81 V CA -0.503 61.814 62.300 0.029 0.000 0.955 81 V CB 1.099 32.948 31.823 0.042 0.000 0.988 81 V HN 0.590 nan 8.190 nan 0.000 0.471 82 C N 7.545 126.832 119.300 -0.021 0.000 2.642 82 C HA 0.342 4.803 4.460 0.001 0.000 0.420 82 C C 0.172 175.127 174.990 -0.059 0.000 1.349 82 C CA -0.298 58.698 59.018 -0.036 0.000 1.821 82 C CB -1.489 26.228 27.740 -0.039 0.000 2.637 82 C HN 0.731 nan 8.230 nan 0.000 0.605 83 I N 5.800 126.327 120.570 -0.072 0.000 2.406 83 I HA 0.281 4.452 4.170 0.001 0.000 0.290 83 I C -0.308 175.732 176.117 -0.129 0.000 0.999 83 I CA -0.156 61.090 61.300 -0.090 0.000 1.124 83 I CB 1.347 39.296 38.000 -0.085 0.000 1.289 83 I HN 0.670 nan 8.210 nan 0.000 0.441 84 N N 5.068 123.714 118.700 -0.090 0.000 2.485 84 N HA 0.172 4.912 4.740 0.001 0.000 0.243 84 N C -0.848 174.646 175.510 -0.027 0.000 0.987 84 N CA -0.335 52.666 53.050 -0.081 0.000 0.940 84 N CB 0.551 39.009 38.487 -0.048 0.000 1.122 84 N HN 0.520 nan 8.380 nan 0.000 0.509 85 N N 2.164 120.737 118.700 -0.211 0.000 2.609 85 N HA 0.155 4.895 4.740 0.001 0.000 0.234 85 N C -1.205 174.161 175.510 -0.240 0.000 1.001 85 N CA -0.410 52.515 53.050 -0.209 0.000 0.926 85 N CB 0.532 38.759 38.487 -0.434 0.000 1.130 85 N HN 0.448 nan 8.380 nan 0.000 0.510 86 E N 1.438 121.578 120.200 -0.099 0.000 2.216 86 E HA 0.342 4.692 4.350 0.001 0.000 0.279 86 E C -0.745 175.677 176.600 -0.296 0.000 0.997 86 E CA -0.875 55.410 56.400 -0.191 0.000 0.817 86 E CB 1.959 31.726 29.700 0.111 0.000 1.096 86 E HN 0.186 nan 8.360 nan 0.000 0.393 87 V N 3.167 122.859 119.914 -0.371 0.000 2.495 87 V HA 0.243 4.363 4.120 0.001 0.000 0.298 87 V C -0.270 175.780 176.094 -0.074 0.000 1.031 87 V CA -0.873 61.291 62.300 -0.227 0.000 0.871 87 V CB 1.757 33.445 31.823 -0.225 0.000 0.988 87 V HN 0.401 nan 8.190 nan 0.000 0.432 88 V N 4.078 123.930 119.914 -0.105 0.000 2.311 88 V HA 0.590 4.711 4.120 0.001 0.000 0.275 88 V C -0.323 175.785 176.094 0.022 0.000 1.022 88 V CA -0.245 62.024 62.300 -0.052 0.000 0.830 88 V CB 1.219 32.872 31.823 -0.283 0.000 1.012 88 V HN 0.991 nan 8.190 nan 0.000 0.452 89 E N 8.251 128.514 120.200 0.105 0.000 2.294 89 E HA 0.432 4.783 4.350 0.001 0.000 0.272 89 E C -2.266 174.388 176.600 0.089 0.000 0.896 89 E CA -1.610 54.855 56.400 0.108 0.000 0.802 89 E CB 2.548 32.354 29.700 0.177 0.000 1.267 89 E HN 0.275 nan 8.360 nan 0.000 0.406 90 P HA -0.069 nan 4.420 nan 0.000 0.221 90 P C 0.298 177.604 177.300 0.009 0.000 1.150 90 P CA 0.338 63.459 63.100 0.035 0.000 0.800 90 P CB 0.394 32.105 31.700 0.017 0.000 0.787 91 S N -0.523 115.177 115.700 0.000 0.000 2.448 91 S HA 0.447 4.917 4.470 0.001 0.000 0.279 91 S C 1.461 176.044 174.600 -0.029 0.000 1.195 91 S CA -0.152 58.030 58.200 -0.029 0.000 1.051 91 S CB 0.313 63.490 63.200 -0.038 0.000 0.948 91 S HN 0.116 nan 8.310 nan 0.000 0.493 92 A N 4.683 127.475 122.820 -0.047 0.000 1.933 92 A HA 0.011 4.332 4.320 0.001 0.000 0.218 92 A C 2.214 179.755 177.584 -0.072 0.000 1.175 92 A CA 1.984 53.987 52.037 -0.057 0.000 0.628 92 A CB -1.558 17.409 19.000 -0.056 0.000 0.814 92 A HN 1.070 nan 8.150 nan 0.000 0.444 93 E N -0.562 119.596 120.200 -0.069 0.000 2.077 93 E HA -0.255 4.096 4.350 0.001 0.000 0.193 93 E C 2.020 178.600 176.600 -0.034 0.000 0.989 93 E CA 1.559 57.928 56.400 -0.052 0.000 0.800 93 E CB -0.697 28.974 29.700 -0.048 0.000 0.746 93 E HN 0.712 nan 8.360 nan 0.000 0.452 94 Q N -0.385 119.404 119.800 -0.018 0.000 2.046 94 Q HA -0.014 4.327 4.340 0.001 0.000 0.200 94 Q C 2.546 178.551 176.000 0.007 0.000 0.975 94 Q CA 1.313 57.125 55.803 0.015 0.000 0.836 94 Q CB -0.246 28.519 28.738 0.044 0.000 0.896 94 Q HN 0.679 nan 8.270 nan 0.000 0.428 95 I N 0.813 121.349 120.570 -0.055 0.000 2.208 95 I HA -0.301 3.869 4.170 0.001 0.000 0.245 95 I C 2.376 178.263 176.117 -0.384 0.000 1.097 95 I CA 1.140 62.288 61.300 -0.254 0.000 1.363 95 I CB -0.440 37.399 38.000 -0.268 0.000 1.051 95 I HN 0.086 nan 8.210 nan 0.000 0.413 96 A N 0.819 123.497 122.820 -0.236 0.000 1.902 96 A HA -0.215 4.106 4.320 0.001 0.000 0.217 96 A C 2.309 179.795 177.584 -0.163 0.000 1.181 96 A CA 1.596 53.503 52.037 -0.217 0.000 0.623 96 A CB -0.409 18.511 19.000 -0.133 0.000 0.818 96 A HN 0.343 nan 8.150 nan 0.000 0.443 97 K N -1.825 118.523 120.400 -0.087 0.000 2.148 97 K HA -0.108 4.213 4.320 0.001 0.000 0.204 97 K C 1.929 178.524 176.600 -0.009 0.000 1.050 97 K CA 1.404 57.666 56.287 -0.041 0.000 0.942 97 K CB -0.316 32.176 32.500 -0.014 0.000 0.724 97 K HN 0.696 nan 8.250 nan 0.000 0.446 98 Y N 2.103 122.303 120.300 -0.166 0.000 2.114 98 Y HA -0.274 4.277 4.550 0.001 0.000 0.284 98 Y C 2.078 177.849 175.900 -0.216 0.000 1.143 98 Y CA 1.380 59.415 58.100 -0.108 0.000 1.135 98 Y CB 0.197 38.646 38.460 -0.018 0.000 0.980 98 Y HN -0.066 nan 8.280 nan 0.000 0.499 99 K N -0.057 120.150 120.400 -0.320 0.000 2.103 99 K HA -0.241 4.080 4.320 0.001 0.000 0.207 99 K C 2.288 178.795 176.600 -0.155 0.000 1.048 99 K CA 1.641 57.666 56.287 -0.437 0.000 0.930 99 K CB -0.359 31.744 32.500 -0.662 0.000 0.716 99 K HN 0.516 nan 8.250 nan 0.000 0.444 100 E N 1.388 121.520 120.200 -0.114 0.000 2.110 100 E HA -0.158 4.192 4.350 0.001 0.000 0.193 100 E C 1.832 178.419 176.600 -0.022 0.000 0.988 100 E CA 1.336 57.700 56.400 -0.060 0.000 0.804 100 E CB -0.717 28.951 29.700 -0.052 0.000 0.745 100 E HN 0.222 nan 8.360 nan 0.000 0.458 101 L N 0.218 121.440 121.223 -0.002 0.000 2.056 101 L HA -0.058 4.282 4.340 0.001 0.000 0.207 101 L C 2.644 179.528 176.870 0.023 0.000 1.078 101 L CA 1.485 56.332 54.840 0.012 0.000 0.749 101 L CB -0.248 41.812 42.059 0.001 0.000 0.901 101 L HN 0.236 nan 8.230 nan 0.000 0.433 102 V N 0.109 120.034 119.914 0.017 0.000 2.287 102 V HA -0.316 3.805 4.120 0.001 0.000 0.248 102 V C 2.787 178.889 176.094 0.012 0.000 1.053 102 V CA 1.730 64.010 62.300 -0.033 0.000 1.027 102 V CB -1.321 30.365 31.823 -0.229 0.000 0.646 102 V HN 0.610 nan 8.190 nan 0.000 0.447 103 A N 0.030 122.853 122.820 0.004 0.000 1.933 103 A HA -0.159 4.162 4.320 0.001 0.000 0.218 103 A C 2.285 179.886 177.584 0.027 0.000 1.175 103 A CA 2.163 54.213 52.037 0.020 0.000 0.628 103 A CB -0.572 18.431 19.000 0.004 0.000 0.814 103 A HN 0.560 nan 8.150 nan 0.000 0.444 104 K N -0.187 120.225 120.400 0.021 0.000 2.505 104 K HA 0.292 4.613 4.320 0.001 0.000 0.192 104 K C 0.430 177.051 176.600 0.035 0.000 1.025 104 K CA 0.983 57.285 56.287 0.024 0.000 1.086 104 K CB -0.834 31.675 32.500 0.016 0.000 0.840 104 K HN 0.409 nan 8.250 nan 0.000 0.514 105 T N 0.802 115.386 114.554 0.049 0.000 2.829 105 T HA 0.455 4.805 4.350 0.001 0.000 0.280 105 T C -0.245 174.500 174.700 0.075 0.000 0.999 105 T CA -0.470 61.668 62.100 0.063 0.000 0.983 105 T CB 1.688 70.604 68.868 0.080 0.000 0.968 105 T HN 0.264 nan 8.240 nan 0.000 0.446 106 S N 2.524 118.264 115.700 0.067 0.000 2.707 106 S HA 0.386 4.857 4.470 0.001 0.000 0.276 106 S C 0.684 175.331 174.600 0.078 0.000 1.179 106 S CA -0.891 57.349 58.200 0.067 0.000 0.992 106 S CB 0.321 63.551 63.200 0.050 0.000 1.030 106 S HN 0.850 nan 8.310 nan 0.000 0.554 107 N N -0.197 118.546 118.700 0.073 0.000 2.741 107 N HA -0.139 4.601 4.740 0.001 0.000 0.250 107 N C -0.517 175.051 175.510 0.096 0.000 1.115 107 N CA 0.418 53.512 53.050 0.073 0.000 0.724 107 N CB -1.408 37.116 38.487 0.061 0.000 1.090 107 N HN 0.499 nan 8.380 nan 0.000 0.558 108 L N -0.465 120.832 121.223 0.123 0.000 3.168 108 L HA 0.143 4.483 4.340 0.001 0.000 0.277 108 L C 1.999 178.962 176.870 0.155 0.000 1.245 108 L CA 0.562 55.505 54.840 0.171 0.000 1.035 108 L CB 0.215 42.439 42.059 0.276 0.000 1.399 108 L HN 0.238 nan 8.230 nan 0.000 0.580 109 E N 0.639 120.902 120.200 0.106 0.000 2.153 109 E HA -0.193 4.157 4.350 0.001 0.000 0.194 109 E C 1.371 178.011 176.600 0.067 0.000 0.988 109 E CA 1.642 58.094 56.400 0.087 0.000 0.811 109 E CB -0.743 28.996 29.700 0.065 0.000 0.746 109 E HN 0.700 nan 8.360 nan 0.000 0.466 110 N N -0.495 118.236 118.700 0.051 0.000 2.383 110 N HA 0.173 4.913 4.740 0.001 0.000 0.192 110 N C -0.520 174.984 175.510 -0.009 0.000 1.141 110 N CA -0.135 52.929 53.050 0.023 0.000 0.851 110 N CB 1.051 39.552 38.487 0.022 0.000 0.976 110 N HN 0.222 nan 8.380 nan 0.000 0.465 111 V N 1.382 121.288 119.914 -0.012 0.000 2.417 111 V HA 0.214 4.335 4.120 0.001 0.000 0.291 111 V C 0.086 176.075 176.094 -0.176 0.000 1.024 111 V CA -0.902 61.309 62.300 -0.148 0.000 0.861 111 V CB 1.825 33.497 31.823 -0.251 0.000 0.985 111 V HN 0.029 nan 8.190 nan 0.000 0.436 112 K N 4.475 124.728 120.400 -0.244 0.000 2.211 112 K HA 0.485 4.805 4.320 0.001 0.000 0.275 112 K C -1.561 174.824 176.600 -0.358 0.000 1.024 112 K CA -0.247 55.943 56.287 -0.162 0.000 0.887 112 K CB 0.912 33.356 32.500 -0.093 0.000 1.084 112 K HN 0.439 nan 8.250 nan 0.000 0.463 113 F N 1.286 121.123 119.950 -0.189 0.000 2.470 113 F HA 0.621 5.148 4.527 0.001 0.000 0.329 113 F C 0.235 175.699 175.800 -0.560 0.000 1.072 113 F CA -0.560 57.135 58.000 -0.509 0.000 0.989 113 F CB 2.153 40.689 39.000 -0.774 0.000 1.193 113 F HN 0.579 nan 8.300 nan 0.000 0.481 114 A N 2.529 124.962 122.820 -0.645 0.000 2.491 114 A HA 0.515 4.835 4.320 0.001 0.000 0.293 114 A C -1.983 175.153 177.584 -0.747 0.000 1.047 114 A CA -0.628 51.126 52.037 -0.472 0.000 0.735 114 A CB 0.836 19.687 19.000 -0.249 0.000 1.281 114 A HN 0.719 nan 8.150 nan 0.000 0.398 115 W N 2.853 123.943 121.300 -0.350 0.000 2.529 115 W HA 0.430 5.091 4.660 0.001 0.000 0.321 115 W C -0.676 175.616 176.519 -0.379 0.000 1.047 115 W CA -0.287 56.844 57.345 -0.358 0.000 1.216 115 W CB 1.448 30.770 29.460 -0.230 0.000 1.357 115 W HN 0.649 nan 8.180 nan 0.000 0.489 116 H N 2.293 121.477 119.070 0.191 0.000 2.638 116 H HA 0.125 4.681 4.556 0.001 0.000 0.303 116 H C -0.123 175.289 175.328 0.140 0.000 1.034 116 H CA -0.600 55.546 56.048 0.162 0.000 1.225 116 H CB 1.677 31.544 29.762 0.175 0.000 1.394 116 H HN 0.219 nan 8.280 nan 0.000 0.477 117 K N 4.568 125.095 120.400 0.212 0.000 2.127 117 K HA 0.073 4.393 4.320 0.001 0.000 0.261 117 K C -0.245 176.430 176.600 0.125 0.000 1.129 117 K CA -0.044 56.325 56.287 0.135 0.000 0.993 117 K CB 0.120 32.669 32.500 0.082 0.000 1.410 117 K HN 0.823 nan 8.250 nan 0.000 0.380 118 E N 0.922 121.202 120.200 0.133 0.000 2.439 118 E HA 0.160 4.511 4.350 0.001 0.000 0.279 118 E C -1.089 175.573 176.600 0.102 0.000 1.077 118 E CA -1.055 55.413 56.400 0.113 0.000 0.849 118 E CB 0.624 30.410 29.700 0.143 0.000 1.408 118 E HN 0.300 nan 8.360 nan 0.000 0.457 119 T N -1.634 112.973 114.554 0.088 0.000 2.824 119 T HA 0.236 4.587 4.350 0.001 0.000 0.277 119 T C 1.335 176.110 174.700 0.125 0.000 0.975 119 T CA 0.023 62.171 62.100 0.081 0.000 0.966 119 T CB 1.221 70.124 68.868 0.059 0.000 1.054 119 T HN 0.638 nan 8.240 nan 0.000 0.533 120 S N 0.429 116.200 115.700 0.118 0.000 2.399 120 S HA -0.155 4.315 4.470 0.001 0.000 0.231 120 S C 2.164 176.930 174.600 0.277 0.000 1.022 120 S CA 1.177 59.512 58.200 0.225 0.000 0.983 120 S CB -1.224 62.066 63.200 0.150 0.000 0.803 120 S HN 0.937 nan 8.310 nan 0.000 0.480 121 S N 1.745 117.527 115.700 0.136 0.000 2.406 121 S HA 0.010 4.480 4.470 0.001 0.000 0.228 121 S C 1.708 176.304 174.600 -0.007 0.000 1.020 121 S CA 0.745 58.967 58.200 0.037 0.000 0.965 121 S CB -0.530 62.674 63.200 0.007 0.000 0.798 121 S HN 0.671 nan 8.310 nan 0.000 0.488 122 E N 0.060 120.285 120.200 0.043 0.000 2.107 122 E HA -0.062 4.288 4.350 0.001 0.000 0.191 122 E C 1.759 178.373 176.600 0.023 0.000 0.982 122 E CA 1.056 57.467 56.400 0.018 0.000 0.809 122 E CB -0.294 29.432 29.700 0.043 0.000 0.756 122 E HN 0.713 nan 8.360 nan 0.000 0.459 123 Y N 1.831 122.120 120.300 -0.019 0.000 2.200 123 Y HA -0.260 4.290 4.550 0.001 0.000 0.290 123 Y C 2.452 178.294 175.900 -0.095 0.000 1.137 123 Y CA 1.978 60.066 58.100 -0.019 0.000 1.163 123 Y CB -0.037 38.469 38.460 0.076 0.000 0.988 123 Y HN -0.036 nan 8.280 nan 0.000 0.518 124 Q N -0.436 119.292 119.800 -0.119 0.000 2.061 124 Q HA -0.202 4.139 4.340 0.001 0.000 0.204 124 Q C 2.325 177.976 176.000 -0.581 0.000 0.984 124 Q CA 2.321 57.723 55.803 -0.669 0.000 0.846 124 Q CB -0.253 27.927 28.738 -0.930 0.000 0.902 124 Q HN 0.484 nan 8.270 nan 0.000 0.421 125 S N 0.307 115.795 115.700 -0.353 0.000 2.368 125 S HA -0.168 4.303 4.470 0.001 0.000 0.225 125 S C 1.807 176.276 174.600 -0.219 0.000 1.030 125 S CA 1.356 59.403 58.200 -0.255 0.000 0.999 125 S CB -0.320 62.782 63.200 -0.163 0.000 0.844 125 S HN 0.369 nan 8.310 nan 0.000 0.459 126 R N 0.365 120.734 120.500 -0.218 0.000 2.127 126 R HA -0.024 4.316 4.340 0.001 0.000 0.238 126 R C 2.011 178.171 176.300 -0.234 0.000 1.134 126 R CA 1.205 57.184 56.100 -0.201 0.000 0.975 126 R CB -0.122 30.057 30.300 -0.201 0.000 0.865 126 R HN 0.296 nan 8.270 nan 0.000 0.447 127 M N -0.101 119.311 119.600 -0.313 0.000 2.248 127 M HA -0.045 4.435 4.480 0.001 0.000 0.265 127 M C 2.175 178.415 176.300 -0.099 0.000 1.079 127 M CA 1.129 56.298 55.300 -0.218 0.000 1.150 127 M CB -0.603 31.887 32.600 -0.184 0.000 1.366 127 M HN 0.196 nan 8.290 nan 0.000 0.433 128 L N 0.610 121.753 121.223 -0.135 0.000 2.079 128 L HA -0.214 4.126 4.340 0.001 0.000 0.210 128 L C 1.942 178.776 176.870 -0.059 0.000 1.081 128 L CA 1.412 56.206 54.840 -0.077 0.000 0.752 128 L CB -0.709 41.265 42.059 -0.140 0.000 0.896 128 L HN 0.452 nan 8.230 nan 0.000 0.433 129 E N -0.109 120.044 120.200 -0.078 0.000 2.403 129 E HA -0.006 4.345 4.350 0.001 0.000 0.187 129 E C 1.567 178.139 176.600 -0.046 0.000 1.073 129 E CA 0.528 56.894 56.400 -0.057 0.000 0.888 129 E CB 0.013 29.677 29.700 -0.060 0.000 1.035 129 E HN 0.366 nan 8.360 nan 0.000 0.471 130 K N 1.290 121.662 120.400 -0.045 0.000 2.367 130 K HA 0.202 4.522 4.320 0.001 0.000 0.194 130 K C 1.474 178.061 176.600 -0.021 0.000 1.027 130 K CA 0.749 57.016 56.287 -0.035 0.000 1.075 130 K CB -0.667 31.809 32.500 -0.041 0.000 0.845 130 K HN 0.324 nan 8.250 nan 0.000 0.529 131 K N -0.474 119.916 120.400 -0.017 0.000 3.003 131 K HA -0.050 4.271 4.320 0.001 0.000 0.257 131 K C 0.162 176.758 176.600 -0.008 0.000 0.958 131 K CA 2.458 58.739 56.287 -0.010 0.000 0.707 131 K CB -2.880 29.613 32.500 -0.012 0.000 1.279 131 K HN 1.982 nan 8.250 nan 0.000 0.479 132 E N -0.548 119.648 120.200 -0.005 0.000 2.551 132 E HA 0.618 4.968 4.350 0.001 0.000 0.321 132 E C -0.521 176.080 176.600 0.002 0.000 0.975 132 E CA -0.025 56.371 56.400 -0.008 0.000 0.784 132 E CB 0.689 30.381 29.700 -0.013 0.000 1.493 132 E HN 1.357 nan 8.360 nan 0.000 0.385 133 L N 1.822 123.047 121.223 0.003 0.000 2.315 133 L HA 0.691 5.032 4.340 0.001 0.000 0.283 133 L C 0.655 177.521 176.870 -0.006 0.000 1.089 133 L CA -0.208 54.638 54.840 0.010 0.000 0.833 133 L CB 0.842 42.895 42.059 -0.009 0.000 1.170 133 L HN 0.807 nan 8.230 nan 0.000 0.442 134 Q N 5.049 124.865 119.800 0.026 0.000 2.317 134 Q HA 0.457 4.797 4.340 0.001 0.000 0.229 134 Q C -0.809 175.158 176.000 -0.055 0.000 0.984 134 Q CA -0.394 55.386 55.803 -0.039 0.000 0.911 134 Q CB 0.715 29.436 28.738 -0.028 0.000 1.217 134 Q HN 0.617 nan 8.270 nan 0.000 0.501 135 K N -0.351 119.917 120.400 -0.221 0.000 2.203 135 K HA 0.629 4.950 4.320 0.001 0.000 0.251 135 K C -1.358 174.978 176.600 -0.439 0.000 0.944 135 K CA -0.419 55.764 56.287 -0.174 0.000 0.829 135 K CB 1.648 34.070 32.500 -0.130 0.000 1.125 135 K HN 0.811 nan 8.250 nan 0.000 0.430 136 W N 0.288 121.574 121.300 -0.024 0.000 2.864 136 W HA 0.328 4.989 4.660 0.001 0.000 0.343 136 W C 0.746 177.269 176.519 0.008 0.000 1.109 136 W CA -0.572 56.771 57.345 -0.003 0.000 1.192 136 W CB 1.198 30.663 29.460 0.008 0.000 1.426 136 W HN 0.534 nan 8.180 nan 0.000 0.529 137 D N 0.504 121.050 120.400 0.243 0.000 2.355 137 D HA 0.058 4.699 4.640 0.001 0.000 0.206 137 D C -0.508 175.985 176.300 0.322 0.000 1.010 137 D CA 0.944 55.056 54.000 0.185 0.000 0.875 137 D CB 0.759 41.606 40.800 0.079 0.000 0.966 137 D HN 0.035 nan 8.370 nan 0.000 0.512 138 F N 1.117 121.163 119.950 0.161 0.000 2.605 138 F HA 0.400 4.927 4.527 0.001 0.000 0.320 138 F C -1.791 174.077 175.800 0.114 0.000 1.159 138 F CA -0.976 57.109 58.000 0.143 0.000 0.999 138 F CB 1.180 40.268 39.000 0.147 0.000 1.258 138 F HN -0.333 nan 8.300 nan 0.000 0.464 139 I N 6.787 127.105 120.570 -0.421 0.000 2.465 139 I HA 0.401 4.572 4.170 0.001 0.000 0.291 139 I C -1.006 174.714 176.117 -0.661 0.000 1.014 139 I CA -0.678 60.330 61.300 -0.487 0.000 1.093 139 I CB 2.037 39.870 38.000 -0.277 0.000 1.267 139 I HN 0.608 nan 8.210 nan 0.000 0.431 140 H N 5.594 124.324 119.070 -0.567 0.000 2.717 140 H HA 0.627 5.184 4.556 0.001 0.000 0.366 140 H C -1.671 173.474 175.328 -0.304 0.000 1.132 140 H CA -1.444 54.339 56.048 -0.442 0.000 1.180 140 H CB 2.246 31.788 29.762 -0.368 0.000 1.678 140 H HN 0.500 nan 8.280 nan 0.000 0.537 141 M N 4.341 123.890 119.600 -0.084 0.000 1.960 141 M HA 0.356 4.836 4.480 0.001 0.000 0.271 141 M C -1.040 175.232 176.300 -0.046 0.000 0.862 141 M CA -0.239 54.991 55.300 -0.117 0.000 0.854 141 M CB 1.237 33.712 32.600 -0.208 0.000 1.575 141 M HN 0.414 nan 8.290 nan 0.000 0.375 142 I N 3.656 124.252 120.570 0.044 0.000 2.304 142 I HA 0.153 4.323 4.170 0.001 0.000 0.291 142 I C 0.476 176.642 176.117 0.081 0.000 1.018 142 I CA -0.410 60.914 61.300 0.040 0.000 1.260 142 I CB 0.990 39.034 38.000 0.073 0.000 1.390 142 I HN 0.671 nan 8.210 nan 0.000 0.475 143 Q N 5.481 125.310 119.800 0.049 0.000 2.434 143 Q HA -0.227 4.113 4.340 0.001 0.000 0.299 143 Q C 0.334 176.487 176.000 0.256 0.000 1.286 143 Q CA 1.047 56.969 55.803 0.198 0.000 0.872 143 Q CB -0.907 28.037 28.738 0.344 0.000 1.193 143 Q HN 0.914 nan 8.270 nan 0.000 0.466 144 M N -4.911 114.695 119.600 0.010 0.000 2.193 144 M HA 0.239 4.719 4.480 0.001 0.000 0.365 144 M C 0.902 177.104 176.300 -0.162 0.000 0.877 144 M CA 0.565 55.932 55.300 0.113 0.000 1.077 144 M CB -0.101 32.603 32.600 0.174 0.000 1.967 144 M HN 0.064 nan 8.290 nan 0.000 0.668 145 L N 0.003 120.970 121.223 -0.426 0.000 2.362 145 L HA -0.049 4.292 4.340 0.001 0.000 0.219 145 L C 1.633 178.217 176.870 -0.475 0.000 1.134 145 L CA 1.275 55.877 54.840 -0.397 0.000 0.807 145 L CB -0.838 40.993 42.059 -0.379 0.000 0.927 145 L HN 0.367 nan 8.230 nan 0.000 0.447 146 Y N -1.610 118.403 120.300 -0.478 0.000 2.333 146 Y HA -0.248 4.303 4.550 0.001 0.000 0.290 146 Y C 1.618 177.110 175.900 -0.679 0.000 1.144 146 Y CA 1.063 58.762 58.100 -0.668 0.000 1.228 146 Y CB -0.543 37.327 38.460 -0.984 0.000 0.985 146 Y HN 0.165 nan 8.280 nan 0.000 0.542 147 Y N -1.105 119.209 120.300 0.023 0.000 2.493 147 Y HA 0.321 4.872 4.550 0.001 0.000 0.275 147 Y C 0.057 175.924 175.900 -0.056 0.000 1.183 147 Y CA -0.670 57.406 58.100 -0.041 0.000 1.258 147 Y CB 0.073 38.529 38.460 -0.008 0.000 1.108 147 Y HN -0.248 nan 8.280 nan 0.000 0.521 148 V N 1.044 120.950 119.914 -0.013 0.000 2.398 148 V HA 0.126 4.247 4.120 0.001 0.000 0.286 148 V C 0.970 177.042 176.094 -0.037 0.000 1.026 148 V CA -0.984 61.310 62.300 -0.010 0.000 0.868 148 V CB 1.905 33.715 31.823 -0.022 0.000 0.982 148 V HN 0.194 nan 8.190 nan 0.000 0.443 149 K N 2.608 122.994 120.400 -0.023 0.000 2.001 149 K HA -0.080 4.240 4.320 0.001 0.000 0.208 149 K C 0.701 177.282 176.600 -0.033 0.000 1.048 149 K CA 1.349 57.614 56.287 -0.036 0.000 0.932 149 K CB 0.166 32.648 32.500 -0.030 0.000 0.715 149 K HN 0.717 nan 8.250 nan 0.000 0.437 150 D N 0.625 121.015 120.400 -0.017 0.000 2.485 150 D HA 0.127 4.767 4.640 0.001 0.000 0.229 150 D C 0.897 177.199 176.300 0.002 0.000 1.101 150 D CA -0.129 53.864 54.000 -0.011 0.000 0.906 150 D CB 0.398 41.193 40.800 -0.009 0.000 1.019 150 D HN 0.185 nan 8.370 nan 0.000 0.516 151 I N 3.470 124.032 120.570 -0.014 0.000 2.202 151 I HA -0.122 4.049 4.170 0.001 0.000 0.242 151 I C -0.706 175.417 176.117 0.010 0.000 1.091 151 I CA 0.649 61.941 61.300 -0.013 0.000 1.368 151 I CB -0.964 37.005 38.000 -0.051 0.000 1.058 151 I HN 0.291 nan 8.210 nan 0.000 0.410 152 P HA -0.162 nan 4.420 nan 0.000 0.216 152 P C 1.467 178.793 177.300 0.042 0.000 1.150 152 P CA 1.756 64.863 63.100 0.012 0.000 0.837 152 P CB -0.004 31.696 31.700 0.001 0.000 0.786 153 A N -1.128 121.718 122.820 0.043 0.000 1.930 153 A HA -0.150 4.170 4.320 0.001 0.000 0.217 153 A C 2.216 179.875 177.584 0.126 0.000 1.175 153 A CA 2.183 54.257 52.037 0.062 0.000 0.627 153 A CB -1.816 17.198 19.000 0.023 0.000 0.815 153 A HN 0.139 nan 8.150 nan 0.000 0.443 154 T N 0.616 115.258 114.554 0.146 0.000 2.708 154 T HA -0.083 4.268 4.350 0.001 0.000 0.266 154 T C 1.822 176.738 174.700 0.361 0.000 1.037 154 T CA 1.498 63.775 62.100 0.293 0.000 1.146 154 T CB -0.397 68.613 68.868 0.235 0.000 0.865 154 T HN 0.382 nan 8.240 nan 0.000 0.435 155 L N 0.634 121.975 121.223 0.197 0.000 2.017 155 L HA -0.094 4.247 4.340 0.001 0.000 0.208 155 L C 2.706 179.686 176.870 0.184 0.000 1.073 155 L CA 1.464 56.401 54.840 0.162 0.000 0.745 155 L CB -0.506 41.586 42.059 0.054 0.000 0.894 155 L HN 0.189 nan 8.230 nan 0.000 0.432 156 K N -0.185 120.301 120.400 0.143 0.000 2.057 156 K HA -0.223 4.097 4.320 0.001 0.000 0.207 156 K C 2.200 178.895 176.600 0.159 0.000 1.049 156 K CA 1.440 57.808 56.287 0.135 0.000 0.931 156 K CB -0.145 32.412 32.500 0.095 0.000 0.714 156 K HN 0.081 nan 8.250 nan 0.000 0.440 157 F N 0.543 120.501 119.950 0.013 0.000 2.084 157 F HA -0.117 4.410 4.527 0.001 0.000 0.296 157 F C 1.530 177.231 175.800 -0.166 0.000 1.111 157 F CA 1.474 59.398 58.000 -0.128 0.000 1.224 157 F CB -0.405 38.414 39.000 -0.301 0.000 0.991 157 F HN -0.046 nan 8.300 nan 0.000 0.471 158 F N -0.540 119.373 119.950 -0.062 0.000 2.293 158 F HA -0.164 4.363 4.527 0.001 0.000 0.300 158 F C 2.784 178.498 175.800 -0.143 0.000 1.086 158 F CA 1.526 59.414 58.000 -0.185 0.000 1.375 158 F CB -0.880 38.093 39.000 -0.044 0.000 1.045 158 F HN 0.198 nan 8.300 nan 0.000 0.516 159 H N 0.133 119.224 119.070 0.035 0.000 2.423 159 H HA -0.122 4.434 4.556 0.000 0.000 0.297 159 H C 2.191 177.497 175.328 -0.036 0.000 1.075 159 H CA 1.636 57.698 56.048 0.023 0.000 1.342 159 H CB -0.071 29.716 29.762 0.042 0.000 1.395 159 H HN 0.311 nan 8.280 nan 0.000 0.530 160 S N 0.316 115.930 115.700 -0.144 0.000 2.515 160 S HA -0.002 4.468 4.470 0.001 0.000 0.231 160 S C 1.988 176.432 174.600 -0.261 0.000 0.987 160 S CA 0.392 58.474 58.200 -0.197 0.000 0.936 160 S CB -0.446 62.667 63.200 -0.146 0.000 0.766 160 S HN 0.441 nan 8.310 nan 0.000 0.528 161 L N 0.608 121.663 121.223 -0.281 0.000 2.592 161 L HA 0.386 4.726 4.340 0.001 0.000 0.227 161 L C 0.226 177.108 176.870 0.019 0.000 1.127 161 L CA -0.096 54.675 54.840 -0.115 0.000 0.884 161 L CB -0.252 41.779 42.059 -0.047 0.000 1.065 161 L HN 0.261 nan 8.230 nan 0.000 0.457 162 L N 0.505 121.676 121.223 -0.088 0.000 2.367 162 L HA 0.260 4.601 4.340 0.001 0.000 0.275 162 L C 1.101 177.941 176.870 -0.049 0.000 1.129 162 L CA -0.283 54.532 54.840 -0.041 0.000 0.839 162 L CB 0.864 42.850 42.059 -0.121 0.000 1.133 162 L HN 0.013 nan 8.230 nan 0.000 0.453 163 G N 1.834 110.634 108.800 0.001 0.000 2.510 163 G HA2 0.266 4.226 3.960 0.001 0.000 0.280 163 G HA3 0.266 4.226 3.960 0.001 0.000 0.280 163 G C -0.332 174.563 174.900 -0.009 0.000 1.386 163 G CA -0.494 44.593 45.100 -0.022 0.000 1.047 163 G HN 0.502 nan 8.290 nan 0.000 0.527 164 T N 1.598 116.145 114.554 -0.012 0.000 2.867 164 T HA 0.112 4.463 4.350 0.001 0.000 0.297 164 T C 0.517 175.229 174.700 0.019 0.000 0.989 164 T CA 0.569 62.670 62.100 0.002 0.000 1.159 164 T CB 0.239 69.104 68.868 -0.005 0.000 0.928 164 T HN 0.614 nan 8.240 nan 0.000 0.538 165 N N -0.999 117.722 118.700 0.034 0.000 2.778 165 N HA -0.182 4.559 4.740 0.001 0.000 0.249 165 N C 0.175 175.731 175.510 0.077 0.000 1.069 165 N CA 1.036 54.117 53.050 0.053 0.000 0.831 165 N CB -1.631 36.884 38.487 0.046 0.000 1.142 165 N HN 0.883 nan 8.380 nan 0.000 0.573 166 A N 0.182 123.050 122.820 0.079 0.000 2.313 166 A HA 0.600 4.920 4.320 0.001 0.000 0.261 166 A C 0.584 178.269 177.584 0.169 0.000 1.090 166 A CA 0.207 52.321 52.037 0.128 0.000 0.807 166 A CB 0.910 19.974 19.000 0.107 0.000 1.055 166 A HN 0.191 nan 8.150 nan 0.000 0.492 167 K N -0.312 120.249 120.400 0.269 0.000 2.477 167 K HA 0.575 4.896 4.320 0.001 0.000 0.255 167 K C -1.304 175.443 176.600 0.246 0.000 0.952 167 K CA -0.454 56.011 56.287 0.297 0.000 0.826 167 K CB 2.426 35.153 32.500 0.379 0.000 1.331 167 K HN 0.762 nan 8.250 nan 0.000 0.437 168 M N 3.267 122.961 119.600 0.156 0.000 2.259 168 M HA 0.386 4.866 4.480 0.001 0.000 0.304 168 M C -1.920 174.402 176.300 0.036 0.000 1.019 168 M CA -1.100 54.194 55.300 -0.009 0.000 0.922 168 M CB 1.290 33.910 32.600 0.033 0.000 1.600 168 M HN 0.556 nan 8.290 nan 0.000 0.433 169 L N 6.745 127.916 121.223 -0.087 0.000 2.313 169 L HA 0.730 5.071 4.340 0.001 0.000 0.283 169 L C -1.787 175.081 176.870 -0.004 0.000 1.013 169 L CA -0.183 54.697 54.840 0.066 0.000 0.816 169 L CB 1.442 43.629 42.059 0.213 0.000 1.236 169 L HN 0.773 nan 8.230 nan 0.000 0.419 170 I N 5.993 126.564 120.570 0.002 0.000 2.545 170 I HA 0.480 4.650 4.170 0.001 0.000 0.292 170 I C -0.785 175.263 176.117 -0.115 0.000 1.040 170 I CA -0.482 60.777 61.300 -0.069 0.000 1.068 170 I CB 2.040 39.987 38.000 -0.089 0.000 1.251 170 I HN 0.503 nan 8.210 nan 0.000 0.424 171 I N 6.772 127.240 120.570 -0.170 0.000 2.466 171 I HA 0.604 4.775 4.170 0.001 0.000 0.289 171 I C -0.628 175.351 176.117 -0.230 0.000 1.026 171 I CA -0.793 60.331 61.300 -0.294 0.000 1.078 171 I CB 2.035 39.822 38.000 -0.355 0.000 1.249 171 I HN 0.340 nan 8.210 nan 0.000 0.429 172 V N 3.594 123.378 119.914 -0.218 0.000 3.202 172 V HA 0.621 4.741 4.120 0.001 0.000 0.306 172 V C -0.239 175.855 176.094 -0.000 0.000 1.283 172 V CA -0.984 61.264 62.300 -0.087 0.000 1.065 172 V CB 1.600 33.321 31.823 -0.170 0.000 1.079 172 V HN 0.488 nan 8.190 nan 0.000 0.448 173 V N -0.535 119.483 119.914 0.173 0.000 2.924 173 V HA 0.597 4.718 4.120 0.001 0.000 0.305 173 V C 0.726 176.871 176.094 0.085 0.000 1.073 173 V CA 0.650 63.023 62.300 0.121 0.000 1.098 173 V CB 0.937 32.837 31.823 0.127 0.000 1.000 173 V HN 1.474 nan 8.190 nan 0.000 0.484 174 S N 2.741 118.470 115.700 0.048 0.000 2.592 174 S HA 0.455 4.926 4.470 0.001 0.000 0.271 174 S C 1.443 176.057 174.600 0.024 0.000 1.326 174 S CA 0.071 58.287 58.200 0.025 0.000 1.024 174 S CB 0.945 64.148 63.200 0.006 0.000 0.921 174 S HN 1.454 nan 8.310 nan 0.000 0.527 175 G N 1.354 110.167 108.800 0.021 0.000 2.509 175 G HA2 -0.121 3.839 3.960 0.001 0.000 0.218 175 G HA3 -0.121 3.839 3.960 0.001 0.000 0.218 175 G C 1.320 176.197 174.900 -0.038 0.000 1.124 175 G CA 0.797 45.904 45.100 0.011 0.000 0.776 175 G HN 0.942 nan 8.290 nan 0.000 0.547 176 S N 0.167 115.838 115.700 -0.048 0.000 2.575 176 S HA 0.224 4.695 4.470 0.001 0.000 0.215 176 S C 1.275 175.789 174.600 -0.143 0.000 0.966 176 S CA 0.392 58.539 58.200 -0.088 0.000 0.911 176 S CB -0.158 63.003 63.200 -0.065 0.000 0.780 176 S HN 0.429 nan 8.310 nan 0.000 0.514 177 S N 0.357 115.978 115.700 -0.131 0.000 2.624 177 S HA 0.579 5.049 4.470 0.001 0.000 0.263 177 S C 1.453 175.819 174.600 -0.390 0.000 1.287 177 S CA -0.141 57.944 58.200 -0.191 0.000 0.990 177 S CB 0.596 63.784 63.200 -0.019 0.000 0.950 177 S HN 0.310 nan 8.310 nan 0.000 0.561 178 G N -0.316 108.088 108.800 -0.660 0.000 2.422 178 G HA2 -0.104 3.856 3.960 0.001 0.000 0.218 178 G HA3 -0.104 3.856 3.960 0.001 0.000 0.218 178 G C 0.875 175.358 174.900 -0.695 0.000 1.140 178 G CA 0.150 44.630 45.100 -1.033 0.000 0.775 178 G HN 0.848 nan 8.290 nan 0.000 0.545 179 W N 0.840 121.884 121.300 -0.427 0.000 2.338 179 W HA -0.011 4.650 4.660 0.001 0.000 0.304 179 W C 2.230 178.097 176.519 -1.087 0.000 1.212 179 W CA 1.047 57.894 57.345 -0.830 0.000 1.264 179 W CB -0.194 28.599 29.460 -1.112 0.000 1.142 179 W HN 0.321 nan 8.180 nan 0.000 0.512 180 D N 0.232 120.369 120.400 -0.439 0.000 2.117 180 D HA -0.196 4.445 4.640 0.001 0.000 0.197 180 D C 2.057 178.218 176.300 -0.231 0.000 0.987 180 D CA 1.551 55.412 54.000 -0.232 0.000 0.829 180 D CB 0.022 40.749 40.800 -0.122 0.000 0.961 180 D HN -0.195 nan 8.370 nan 0.000 0.460 181 K N -0.013 120.150 120.400 -0.395 0.000 2.097 181 K HA -0.073 4.247 4.320 0.001 0.000 0.205 181 K C 2.151 178.599 176.600 -0.254 0.000 1.050 181 K CA 0.341 56.349 56.287 -0.465 0.000 0.938 181 K CB -0.714 31.193 32.500 -0.987 0.000 0.718 181 K HN 0.265 nan 8.250 nan 0.000 0.442 182 L N 0.227 121.340 121.223 -0.183 0.000 1.994 182 L HA -0.126 4.215 4.340 0.001 0.000 0.208 182 L C 2.074 179.031 176.870 0.146 0.000 1.071 182 L CA 1.642 56.615 54.840 0.223 0.000 0.745 182 L CB -0.529 41.608 42.059 0.131 0.000 0.892 182 L HN 0.177 nan 8.230 nan 0.000 0.431 183 W N 0.263 121.512 121.300 -0.085 0.000 2.388 183 W HA -0.112 4.548 4.660 0.001 0.000 0.294 183 W C 2.528 178.911 176.519 -0.227 0.000 1.212 183 W CA 0.920 58.033 57.345 -0.386 0.000 1.271 183 W CB -0.993 28.003 29.460 -0.773 0.000 1.126 183 W HN 0.235 nan 8.180 nan 0.000 0.535 184 K N 0.431 120.878 120.400 0.078 0.000 2.026 184 K HA -0.186 4.135 4.320 0.001 0.000 0.208 184 K C 2.090 178.681 176.600 -0.015 0.000 1.048 184 K CA 1.684 57.991 56.287 0.034 0.000 0.929 184 K CB -0.316 32.184 32.500 0.000 0.000 0.713 184 K HN -0.012 nan 8.250 nan 0.000 0.439 185 K N -0.383 119.999 120.400 -0.030 0.000 2.098 185 K HA -0.072 4.249 4.320 0.001 0.000 0.203 185 K C 1.108 177.471 176.600 -0.395 0.000 1.051 185 K CA 1.149 57.327 56.287 -0.182 0.000 0.957 185 K CB 0.225 32.638 32.500 -0.146 0.000 0.738 185 K HN 0.123 nan 8.250 nan 0.000 0.447 186 Y N -0.906 119.308 120.300 -0.145 0.000 2.481 186 Y HA 0.259 4.809 4.550 0.001 0.000 0.247 186 Y C 1.825 177.326 175.900 -0.665 0.000 1.151 186 Y CA -0.048 57.809 58.100 -0.404 0.000 1.238 186 Y CB 0.537 38.656 38.460 -0.569 0.000 1.179 186 Y HN 0.140 nan 8.280 nan 0.000 0.524 187 G N 0.747 109.417 108.800 -0.216 0.000 2.529 187 G HA2 -0.379 3.582 3.960 0.001 0.000 0.219 187 G HA3 -0.379 3.582 3.960 0.001 0.000 0.219 187 G C 1.904 176.878 174.900 0.123 0.000 1.177 187 G CA 1.713 46.813 45.100 -0.001 0.000 0.773 187 G HN 0.457 nan 8.290 nan 0.000 0.573 188 S N 0.442 116.186 115.700 0.072 0.000 2.419 188 S HA -0.064 4.406 4.470 0.001 0.000 0.233 188 S C 2.191 176.864 174.600 0.122 0.000 1.016 188 S CA 1.210 59.467 58.200 0.096 0.000 0.974 188 S CB -0.276 62.956 63.200 0.054 0.000 0.786 188 S HN 0.503 nan 8.310 nan 0.000 0.492 189 R N -0.105 120.454 120.500 0.098 0.000 2.236 189 R HA 0.294 4.635 4.340 0.001 0.000 0.208 189 R C 0.221 176.782 176.300 0.435 0.000 1.036 189 R CA 0.223 56.453 56.100 0.215 0.000 1.001 189 R CB -0.132 30.309 30.300 0.235 0.000 0.896 189 R HN 0.440 nan 8.270 nan 0.000 0.464 190 F N 1.616 121.729 119.950 0.272 0.000 2.380 190 F HA 0.235 4.762 4.527 0.001 0.000 0.325 190 F C -1.533 174.387 175.800 0.200 0.000 1.136 190 F CA -2.766 55.392 58.000 0.264 0.000 1.171 190 F CB 0.347 39.529 39.000 0.305 0.000 1.230 190 F HN -0.259 nan 8.300 nan 0.000 0.554 191 P HA 0.159 nan 4.420 nan 0.000 0.270 191 P C -1.034 176.368 177.300 0.171 0.000 1.223 191 P CA 0.005 63.235 63.100 0.217 0.000 0.785 191 P CB 0.513 32.318 31.700 0.175 0.000 0.923 192 Q N -0.275 119.581 119.800 0.092 0.000 2.303 192 Q HA 0.595 4.935 4.340 0.001 0.000 0.267 192 Q C -0.646 175.339 176.000 -0.026 0.000 1.011 192 Q CA -0.441 55.367 55.803 0.008 0.000 0.740 192 Q CB 0.294 29.027 28.738 -0.007 0.000 1.250 192 Q HN 0.608 nan 8.270 nan 0.000 0.458 193 D N 1.012 121.364 120.400 -0.080 0.000 2.256 193 D HA 0.445 5.086 4.640 0.001 0.000 0.246 193 D C 0.363 176.564 176.300 -0.164 0.000 1.042 193 D CA 0.051 53.991 54.000 -0.100 0.000 0.841 193 D CB 1.129 41.868 40.800 -0.102 0.000 1.223 193 D HN 0.746 nan 8.370 nan 0.000 0.470 194 D N 1.148 121.477 120.400 -0.119 0.000 2.358 194 D HA -0.093 4.548 4.640 0.001 0.000 0.241 194 D C 1.254 177.472 176.300 -0.137 0.000 1.094 194 D CA -0.103 53.825 54.000 -0.121 0.000 0.907 194 D CB 0.386 41.139 40.800 -0.078 0.000 0.893 194 D HN 0.306 nan 8.370 nan 0.000 0.528 195 L N 0.578 121.688 121.223 -0.189 0.000 2.592 195 L HA 0.173 4.514 4.340 0.001 0.000 0.227 195 L C -0.056 176.687 176.870 -0.211 0.000 1.127 195 L CA 0.108 54.832 54.840 -0.193 0.000 0.884 195 L CB -0.145 41.772 42.059 -0.236 0.000 1.065 195 L HN 0.457 nan 8.230 nan 0.000 0.457 196 C N -1.871 117.258 119.300 -0.286 0.000 3.303 196 C HA 0.680 5.140 4.460 0.001 0.000 0.340 196 C C -1.064 173.701 174.990 -0.374 0.000 1.274 196 C CA -0.903 57.934 59.018 -0.302 0.000 1.234 196 C CB 1.078 28.549 27.740 -0.448 0.000 1.532 196 C HN 0.502 nan 8.230 nan 0.000 0.483 197 Q N 0.728 120.312 119.800 -0.361 0.000 2.389 197 Q HA 0.597 4.938 4.340 0.001 0.000 0.277 197 Q C -1.713 174.061 176.000 -0.377 0.000 1.082 197 Q CA -0.641 54.924 55.803 -0.398 0.000 0.810 197 Q CB 1.654 30.254 28.738 -0.231 0.000 1.374 197 Q HN 0.799 nan 8.270 nan 0.000 0.422 198 Y N 1.821 121.890 120.300 -0.385 0.000 2.442 198 Y HA 0.297 4.848 4.550 0.001 0.000 0.330 198 Y C 0.128 175.920 175.900 -0.181 0.000 1.129 198 Y CA -0.461 57.282 58.100 -0.596 0.000 1.365 198 Y CB 0.701 38.768 38.460 -0.656 0.000 1.233 198 Y HN 0.418 nan 8.280 nan 0.000 0.529 199 I N 2.850 123.531 120.570 0.184 0.000 2.656 199 I HA 0.253 4.423 4.170 0.001 0.000 0.292 199 I C -0.171 176.162 176.117 0.360 0.000 1.144 199 I CA -0.580 60.834 61.300 0.190 0.000 1.038 199 I CB 2.160 40.144 38.000 -0.026 0.000 1.244 199 I HN 0.661 nan 8.210 nan 0.000 0.420 200 T N 0.030 114.727 114.554 0.239 0.000 2.888 200 T HA 0.365 4.715 4.350 0.001 0.000 0.288 200 T C 1.091 175.837 174.700 0.077 0.000 1.063 200 T CA 0.025 62.250 62.100 0.209 0.000 1.010 200 T CB 1.641 70.627 68.868 0.197 0.000 1.214 200 T HN 0.559 nan 8.240 nan 0.000 0.533 201 S N 0.048 115.776 115.700 0.047 0.000 2.419 201 S HA -0.159 4.311 4.470 0.001 0.000 0.235 201 S C 1.307 175.912 174.600 0.008 0.000 1.019 201 S CA 1.282 59.486 58.200 0.006 0.000 0.982 201 S CB -0.819 62.389 63.200 0.014 0.000 0.789 201 S HN 0.723 nan 8.310 nan 0.000 0.490 202 D N 2.221 122.640 120.400 0.031 0.000 2.104 202 D HA -0.110 4.531 4.640 0.001 0.000 0.194 202 D C 1.625 177.934 176.300 0.015 0.000 0.994 202 D CA 1.449 55.467 54.000 0.030 0.000 0.830 202 D CB -0.461 40.363 40.800 0.040 0.000 0.959 202 D HN 0.456 nan 8.370 nan 0.000 0.452 203 D N 0.407 120.819 120.400 0.020 0.000 2.117 203 D HA -0.098 4.543 4.640 0.001 0.000 0.197 203 D C 2.428 178.706 176.300 -0.036 0.000 0.987 203 D CA 0.471 54.473 54.000 0.003 0.000 0.829 203 D CB -0.156 40.654 40.800 0.016 0.000 0.961 203 D HN 0.267 nan 8.370 nan 0.000 0.460 204 L N 0.968 122.154 121.223 -0.062 0.000 2.056 204 L HA -0.124 4.216 4.340 0.001 0.000 0.207 204 L C 2.815 179.578 176.870 -0.179 0.000 1.078 204 L CA 1.554 56.322 54.840 -0.118 0.000 0.749 204 L CB -1.020 40.958 42.059 -0.135 0.000 0.901 204 L HN 0.135 nan 8.230 nan 0.000 0.433 205 T N -3.148 111.316 114.554 -0.149 0.000 2.867 205 T HA -0.208 4.142 4.350 0.001 0.000 0.268 205 T C 1.784 176.437 174.700 -0.077 0.000 1.057 205 T CA 0.994 62.986 62.100 -0.181 0.000 1.136 205 T CB -0.238 68.636 68.868 0.009 0.000 0.874 205 T HN 0.347 nan 8.240 nan 0.000 0.466 206 Q N 0.438 120.218 119.800 -0.033 0.000 2.050 206 Q HA 0.046 4.387 4.340 0.001 0.000 0.202 206 Q C 2.500 178.487 176.000 -0.022 0.000 0.980 206 Q CA 1.609 57.409 55.803 -0.004 0.000 0.840 206 Q CB -0.363 28.377 28.738 0.003 0.000 0.898 206 Q HN 0.550 nan 8.270 nan 0.000 0.424 207 M N 0.113 119.682 119.600 -0.051 0.000 2.117 207 M HA -0.183 4.297 4.480 0.001 0.000 0.262 207 M C 2.065 178.325 176.300 -0.066 0.000 1.065 207 M CA 1.359 56.627 55.300 -0.052 0.000 1.114 207 M CB -0.190 32.373 32.600 -0.061 0.000 1.361 207 M HN 0.212 nan 8.290 nan 0.000 0.408 208 L N -0.358 120.782 121.223 -0.139 0.000 2.056 208 L HA -0.215 4.126 4.340 0.001 0.000 0.207 208 L C 2.029 178.909 176.870 0.017 0.000 1.078 208 L CA 0.917 55.662 54.840 -0.158 0.000 0.749 208 L CB -0.730 40.999 42.059 -0.549 0.000 0.901 208 L HN 0.239 nan 8.230 nan 0.000 0.433 209 D N 0.131 120.576 120.400 0.075 0.000 2.092 209 D HA -0.186 4.454 4.640 0.001 0.000 0.193 209 D C 1.960 178.302 176.300 0.070 0.000 0.994 209 D CA 1.180 55.266 54.000 0.143 0.000 0.828 209 D CB -0.337 40.538 40.800 0.125 0.000 0.963 209 D HN 0.225 nan 8.370 nan 0.000 0.450 210 N N 0.293 119.013 118.700 0.035 0.000 2.223 210 N HA -0.089 4.652 4.740 0.001 0.000 0.185 210 N C 1.970 177.487 175.510 0.013 0.000 1.016 210 N CA 0.331 53.393 53.050 0.020 0.000 0.863 210 N CB -0.273 38.221 38.487 0.010 0.000 0.983 210 N HN 0.266 nan 8.380 nan 0.000 0.429 211 L N -0.290 120.935 121.223 0.003 0.000 2.376 211 L HA 0.031 4.372 4.340 0.001 0.000 0.219 211 L C 1.237 178.101 176.870 -0.009 0.000 1.133 211 L CA 0.571 55.405 54.840 -0.010 0.000 0.816 211 L CB -0.366 41.674 42.059 -0.031 0.000 0.933 211 L HN 0.259 nan 8.230 nan 0.000 0.449 212 G N 0.270 109.081 108.800 0.019 0.000 2.143 212 G HA2 -0.268 3.693 3.960 0.001 0.000 0.248 212 G HA3 -0.268 3.693 3.960 0.001 0.000 0.248 212 G C 0.194 175.102 174.900 0.013 0.000 0.991 212 G CA -0.112 45.003 45.100 0.024 0.000 0.689 212 G HN 0.216 nan 8.290 nan 0.000 0.522 213 L N -0.163 121.070 121.223 0.016 0.000 2.418 213 L HA 0.665 5.006 4.340 0.001 0.000 0.265 213 L C 1.061 178.020 176.870 0.147 0.000 1.143 213 L CA -0.149 54.682 54.840 -0.014 0.000 0.809 213 L CB 0.649 42.648 42.059 -0.100 0.000 1.124 213 L HN 0.287 nan 8.230 nan 0.000 0.456 214 K N 2.605 123.072 120.400 0.112 0.000 2.227 214 K HA 0.535 4.855 4.320 0.001 0.000 0.280 214 K C -0.977 175.736 176.600 0.189 0.000 1.041 214 K CA -0.310 56.032 56.287 0.092 0.000 0.905 214 K CB 0.895 33.431 32.500 0.059 0.000 1.068 214 K HN 0.627 nan 8.250 nan 0.000 0.470 215 Y N -1.878 118.456 120.300 0.056 0.000 2.689 215 Y HA 0.744 5.295 4.550 0.001 0.000 0.333 215 Y C -0.496 175.454 175.900 0.083 0.000 1.208 215 Y CA -1.199 56.947 58.100 0.077 0.000 1.055 215 Y CB 1.162 39.663 38.460 0.068 0.000 1.304 215 Y HN 0.625 nan 8.280 nan 0.000 0.455 219 D N 5.344 125.617 120.400 -0.211 0.000 2.185 219 D HA 0.689 5.330 4.640 0.001 0.000 0.247 219 D C -1.012 175.043 176.300 -0.408 0.000 1.027 219 D CA -0.006 53.897 54.000 -0.162 0.000 0.861 219 D CB 2.025 42.783 40.800 -0.069 0.000 1.202 219 D HN 0.560 nan 8.370 nan 0.000 0.453 220 L N 2.061 123.236 121.223 -0.079 0.000 2.410 220 L HA 0.324 4.665 4.340 0.001 0.000 0.270 220 L C -0.662 176.241 176.870 0.055 0.000 0.983 220 L CA -1.186 53.621 54.840 -0.056 0.000 0.822 220 L CB 2.131 44.223 42.059 0.056 0.000 1.285 220 L HN 0.162 nan 8.230 nan 0.000 0.409 221 L N 2.753 123.985 121.223 0.016 0.000 2.490 221 L HA 0.321 4.661 4.340 0.001 0.000 0.274 221 L C 0.097 177.008 176.870 0.068 0.000 1.201 221 L CA 1.130 55.987 54.840 0.027 0.000 0.869 221 L CB 1.060 43.122 42.059 0.005 0.000 1.123 221 L HN 0.654 nan 8.230 nan 0.000 0.484 222 S N 2.316 118.060 115.700 0.074 0.000 2.541 222 S HA 0.847 5.318 4.470 0.001 0.000 0.271 222 S C -0.736 173.916 174.600 0.087 0.000 1.133 222 S CA -0.027 58.233 58.200 0.100 0.000 0.876 222 S CB 1.312 64.607 63.200 0.158 0.000 1.105 222 S HN 0.987 nan 8.310 nan 0.000 0.470 223 T N 1.102 115.699 114.554 0.073 0.000 2.916 223 T HA 0.700 5.051 4.350 0.001 0.000 0.292 223 T C -0.612 174.142 174.700 0.089 0.000 1.055 223 T CA -0.810 61.333 62.100 0.071 0.000 1.009 223 T CB 1.616 70.499 68.868 0.025 0.000 1.118 223 T HN 0.663 nan 8.240 nan 0.000 0.497 224 M N 2.182 121.865 119.600 0.140 0.000 2.046 224 M HA 0.424 4.905 4.480 0.001 0.000 0.309 224 M C -0.170 176.153 176.300 0.039 0.000 0.935 224 M CA -0.220 55.152 55.300 0.120 0.000 0.915 224 M CB 0.432 33.214 32.600 0.302 0.000 1.474 224 M HN 1.044 nan 8.290 nan 0.000 0.415 225 D N 4.781 125.162 120.400 -0.031 0.000 2.376 225 D HA 0.065 4.706 4.640 0.001 0.000 0.278 225 D C 0.418 176.674 176.300 -0.072 0.000 1.384 225 D CA 0.075 54.047 54.000 -0.047 0.000 1.033 225 D CB -0.103 nan 40.800 nan 0.000 1.102 225 D HN 0.820 nan 8.370 nan 0.000 0.530 226 I N 0.374 120.898 120.570 -0.076 0.000 3.928 226 I HA -0.015 4.156 4.170 0.001 0.000 0.335 226 I C 1.877 177.919 176.117 -0.125 0.000 1.325 226 I CA 0.116 61.324 61.300 -0.154 0.000 1.107 226 I CB 0.152 38.033 38.000 -0.197 0.000 1.014 226 I HN 0.403 nan 8.210 nan 0.000 0.400 227 S N 1.138 116.795 115.700 -0.072 0.000 2.359 227 S HA -0.304 4.166 4.470 0.001 0.000 0.222 227 S C 1.999 176.579 174.600 -0.034 0.000 1.038 227 S CA 2.242 60.416 58.200 -0.044 0.000 1.051 227 S CB -0.983 62.200 63.200 -0.030 0.000 0.944 227 S HN 0.774 nan 8.310 nan 0.000 0.433 228 D N -0.057 120.323 120.400 -0.034 0.000 2.271 228 D HA -0.169 4.472 4.640 0.001 0.000 0.207 228 D C 1.848 178.164 176.300 0.027 0.000 0.983 228 D CA 1.498 55.495 54.000 -0.006 0.000 0.878 228 D CB -1.285 39.508 40.800 -0.011 0.000 0.920 228 D HN 0.573 nan 8.370 nan 0.000 0.479 229 C N -0.954 118.327 119.300 -0.031 0.000 2.419 229 C HA 0.159 4.620 4.460 0.001 0.000 0.283 229 C C 2.915 178.070 174.990 0.275 0.000 1.373 229 C CA 1.249 60.282 59.018 0.025 0.000 1.781 229 C CB -1.751 25.701 27.740 -0.481 0.000 1.886 229 C HN 0.703 nan 8.230 nan 0.000 0.520 230 F N 0.486 120.515 119.950 0.132 0.000 2.293 230 F HA 0.374 4.901 4.527 0.001 0.000 0.297 230 F C 1.528 177.400 175.800 0.120 0.000 1.089 230 F CA 0.910 58.994 58.000 0.141 0.000 1.377 230 F CB -1.024 38.018 39.000 0.070 0.000 1.051 230 F HN 0.272 nan 8.300 nan 0.000 0.511 231 I N 1.984 122.610 120.570 0.094 0.000 2.517 231 I HA 0.449 4.620 4.170 0.001 0.000 0.285 231 I C 0.195 176.357 176.117 0.074 0.000 1.106 231 I CA -0.603 60.737 61.300 0.066 0.000 1.402 231 I CB -1.276 36.752 38.000 0.046 0.000 1.399 231 I HN 0.675 nan 8.210 nan 0.000 0.535 232 D N 3.973 124.401 120.400 0.047 0.000 2.443 232 D HA 0.527 5.168 4.640 0.001 0.000 0.239 232 D C 1.635 177.947 176.300 0.020 0.000 1.136 232 D CA 0.341 54.356 54.000 0.025 0.000 0.879 232 D CB 0.725 41.527 40.800 0.003 0.000 1.195 232 D HN 2.619 nan 8.370 nan 0.000 0.443 233 G N 0.909 109.715 108.800 0.010 0.000 2.270 233 G HA2 -0.333 3.628 3.960 0.001 0.000 0.268 233 G HA3 -0.333 3.628 3.960 0.001 0.000 0.268 233 G C 0.761 175.676 174.900 0.025 0.000 0.982 233 G CA 0.604 45.710 45.100 0.009 0.000 0.628 233 G HN 1.020 nan 8.290 nan 0.000 0.544 234 N N 1.063 119.788 118.700 0.042 0.000 2.353 234 N HA 0.043 4.783 4.740 0.001 0.000 0.248 234 N C 1.295 176.836 175.510 0.051 0.000 1.240 234 N CA 1.031 54.108 53.050 0.045 0.000 0.862 234 N CB 0.588 39.110 38.487 0.057 0.000 1.086 234 N HN 0.630 nan 8.380 nan 0.000 0.453 235 E N 2.846 123.067 120.200 0.035 0.000 2.016 235 E HA -0.220 4.130 4.350 0.001 0.000 0.190 235 E C 1.188 177.811 176.600 0.038 0.000 0.985 235 E CA 0.706 57.126 56.400 0.032 0.000 0.802 235 E CB -0.111 29.599 29.700 0.017 0.000 0.762 235 E HN 0.609 nan 8.360 nan 0.000 0.448 236 N N 0.351 119.065 118.700 0.024 0.000 2.120 236 N HA -0.122 4.619 4.740 0.001 0.000 0.188 236 N C 1.907 177.434 175.510 0.028 0.000 1.024 236 N CA 1.548 54.603 53.050 0.009 0.000 0.852 236 N CB -0.623 37.857 38.487 -0.012 0.000 1.003 236 N HN 0.275 nan 8.380 nan 0.000 0.424 237 G N 0.757 109.593 108.800 0.061 0.000 2.459 237 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 237 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 237 G C 1.299 176.365 174.900 0.278 0.000 1.183 237 G CA 0.995 46.166 45.100 0.118 0.000 0.776 237 G HN 0.360 nan 8.290 nan 0.000 0.552 238 D N 0.612 121.183 120.400 0.286 0.000 2.117 238 D HA -0.069 4.572 4.640 0.001 0.000 0.198 238 D C 2.983 179.430 176.300 0.245 0.000 0.982 238 D CA 1.383 55.578 54.000 0.326 0.000 0.828 238 D CB -0.618 40.274 40.800 0.153 0.000 0.967 238 D HN 0.263 nan 8.370 nan 0.000 0.464 239 L N 0.907 122.210 121.223 0.134 0.000 2.042 239 L HA -0.104 4.237 4.340 0.001 0.000 0.210 239 L C 2.672 179.595 176.870 0.088 0.000 1.076 239 L CA 1.532 56.425 54.840 0.088 0.000 0.749 239 L CB -1.777 40.304 42.059 0.037 0.000 0.893 239 L HN 0.089 nan 8.230 nan 0.000 0.432 240 L N -3.143 118.106 121.223 0.044 0.000 2.291 240 L HA -0.131 4.210 4.340 0.001 0.000 0.214 240 L C 2.611 179.455 176.870 -0.044 0.000 1.120 240 L CA 0.950 55.773 54.840 -0.029 0.000 0.799 240 L CB -0.468 41.508 42.059 -0.139 0.000 0.925 240 L HN 0.659 nan 8.230 nan 0.000 0.446 241 W N 1.027 122.311 121.300 -0.027 0.000 2.381 241 W HA -0.151 4.509 4.660 0.001 0.000 0.301 241 W C 2.186 178.631 176.519 -0.124 0.000 1.205 241 W CA 0.940 58.240 57.345 -0.076 0.000 1.285 241 W CB -0.067 29.407 29.460 0.022 0.000 1.133 241 W HN 0.159 nan 8.180 nan 0.000 0.521 242 D N -0.747 119.783 120.400 0.215 0.000 2.117 242 D HA -0.202 4.438 4.640 0.001 0.000 0.197 242 D C 1.705 178.006 176.300 0.002 0.000 0.987 242 D CA 1.240 55.301 54.000 0.102 0.000 0.829 242 D CB -0.777 40.089 40.800 0.110 0.000 0.961 242 D HN -0.004 nan 8.370 nan 0.000 0.460 243 F N 1.071 120.957 119.950 -0.107 0.000 2.014 243 F HA -0.167 4.360 4.527 0.001 0.000 0.295 243 F C 2.154 177.872 175.800 -0.135 0.000 1.145 243 F CA 0.973 58.883 58.000 -0.149 0.000 1.178 243 F CB -0.767 38.141 39.000 -0.153 0.000 0.972 243 F HN -0.055 nan 8.300 nan 0.000 0.476 244 L N 0.521 121.735 121.223 -0.015 0.000 2.064 244 L HA -0.276 4.065 4.340 0.001 0.000 0.216 244 L C 2.270 178.995 176.870 -0.241 0.000 1.077 244 L CA 2.909 57.656 54.840 -0.155 0.000 0.766 244 L CB -1.341 40.446 42.059 -0.454 0.000 0.890 244 L HN 0.527 nan 8.230 nan 0.000 0.435 245 T N -3.670 110.575 114.554 -0.514 0.000 3.081 245 T HA 0.327 4.678 4.350 0.001 0.000 0.250 245 T C 0.991 175.219 174.700 -0.787 0.000 1.100 245 T CA 0.793 62.235 62.100 -1.097 0.000 1.038 245 T CB -0.402 67.532 68.868 -1.557 0.000 0.962 245 T HN 0.643 nan 8.240 nan 0.000 0.516 246 E N -0.343 119.619 120.200 -0.396 0.000 2.476 246 E HA -0.164 4.187 4.350 0.001 0.000 0.251 246 E C 0.250 176.764 176.600 -0.144 0.000 1.130 246 E CA 1.243 57.496 56.400 -0.246 0.000 0.736 246 E CB -2.829 26.852 29.700 -0.031 0.000 1.298 246 E HN 0.800 nan 8.360 nan 0.000 0.400 250 F N 2.318 122.243 119.950 -0.042 0.000 2.118 250 F HA -0.019 4.509 4.527 0.001 0.000 0.293 250 F C 2.285 177.979 175.800 -0.178 0.000 1.102 250 F CA 1.928 59.881 58.000 -0.077 0.000 1.247 250 F CB -0.270 38.717 39.000 -0.022 0.000 1.017 250 F HN 0.451 nan 8.300 nan 0.000 0.475 251 N N -0.125 118.481 118.700 -0.157 0.000 2.668 251 N HA 0.338 5.079 4.740 0.001 0.000 0.201 251 N C 0.833 176.175 175.510 -0.280 0.000 1.408 251 N CA 0.857 53.676 53.050 -0.385 0.000 0.905 251 N CB -0.989 37.225 38.487 -0.455 0.000 1.093 251 N HN 0.514 nan 8.380 nan 0.000 0.453 252 A N -3.662 119.011 122.820 -0.245 0.000 2.726 252 A HA 0.567 4.888 4.320 0.001 0.000 0.192 252 A C 1.777 179.259 177.584 -0.170 0.000 1.412 252 A CA 1.409 53.340 52.037 -0.177 0.000 1.073 252 A CB -0.238 18.697 19.000 -0.108 0.000 1.331 252 A HN 0.691 nan 8.150 nan 0.000 0.537 253 T N -1.361 113.062 114.554 -0.219 0.000 2.969 253 T HA 0.685 5.035 4.350 0.001 0.000 0.258 253 T C 0.887 175.441 174.700 -0.244 0.000 0.962 253 T CA 1.038 63.034 62.100 -0.174 0.000 0.903 253 T CB -0.033 68.777 68.868 -0.098 0.000 1.177 253 T HN 1.074 nan 8.240 nan 0.000 0.511 254 A N 2.393 124.927 122.820 -0.476 0.000 2.354 254 A HA 0.628 4.948 4.320 0.001 0.000 0.269 254 A C -2.479 174.888 177.584 -0.363 0.000 1.109 254 A CA -1.226 50.468 52.037 -0.572 0.000 0.800 254 A CB -0.143 17.944 19.000 -1.523 0.000 1.045 254 A HN 0.191 nan 8.150 nan 0.000 0.489 255 P HA -0.016 nan 4.420 nan 0.000 0.263 255 P C -1.682 175.542 177.300 -0.126 0.000 1.175 255 P CA -0.636 62.400 63.100 -0.107 0.000 0.761 255 P CB 0.259 31.944 31.700 -0.026 0.000 0.794 256 P HA -0.248 nan 4.420 nan 0.000 0.217 256 P C 0.842 178.112 177.300 -0.051 0.000 1.148 256 P CA 1.625 64.668 63.100 -0.096 0.000 0.828 256 P CB -0.001 31.655 31.700 -0.073 0.000 0.783 257 D N 0.400 120.790 120.400 -0.015 0.000 2.097 257 D HA -0.154 4.486 4.640 0.001 0.000 0.197 257 D C 2.163 178.504 176.300 0.068 0.000 0.984 257 D CA 0.700 54.715 54.000 0.025 0.000 0.826 257 D CB -1.202 39.619 40.800 0.035 0.000 0.973 257 D HN 0.097 nan 8.370 nan 0.000 0.460 258 L N 0.937 122.214 121.223 0.090 0.000 2.079 258 L HA -0.118 4.223 4.340 0.001 0.000 0.210 258 L C 2.555 179.536 176.870 0.186 0.000 1.081 258 L CA 1.571 56.529 54.840 0.197 0.000 0.752 258 L CB -0.715 41.491 42.059 0.244 0.000 0.896 258 L HN -0.086 nan 8.230 nan 0.000 0.433 259 R N 0.049 120.579 120.500 0.051 0.000 2.096 259 R HA -0.042 4.298 4.340 0.001 0.000 0.235 259 R C 2.055 178.373 176.300 0.030 0.000 1.127 259 R CA 1.661 57.765 56.100 0.006 0.000 0.968 259 R CB -0.807 29.361 30.300 -0.219 0.000 0.861 259 R HN 0.488 nan 8.270 nan 0.000 0.440 260 A N 0.485 123.321 122.820 0.027 0.000 1.854 260 A HA -0.097 4.224 4.320 0.001 0.000 0.214 260 A C 1.973 179.602 177.584 0.075 0.000 1.192 260 A CA 1.451 53.512 52.037 0.039 0.000 0.611 260 A CB -0.529 18.486 19.000 0.024 0.000 0.832 260 A HN 0.504 nan 8.150 nan 0.000 0.442 261 E N -0.536 119.730 120.200 0.109 0.000 2.021 261 E HA -0.250 4.100 4.350 0.001 0.000 0.200 261 E C 1.985 178.654 176.600 0.115 0.000 1.015 261 E CA 1.462 57.953 56.400 0.153 0.000 0.824 261 E CB -0.432 29.427 29.700 0.266 0.000 0.762 261 E HN 0.448 nan 8.360 nan 0.000 0.454 262 L N 1.183 122.428 121.223 0.038 0.000 2.043 262 L HA -0.138 4.203 4.340 0.001 0.000 0.212 262 L C 2.230 179.066 176.870 -0.057 0.000 1.075 262 L CA 2.445 57.130 54.840 -0.258 0.000 0.752 262 L CB -1.019 40.862 42.059 -0.296 0.000 0.891 262 L HN 0.180 nan 8.230 nan 0.000 0.432 263 G N -1.341 107.551 108.800 0.153 0.000 2.450 263 G HA2 -0.331 3.630 3.960 0.001 0.000 0.220 263 G HA3 -0.331 3.630 3.960 0.001 0.000 0.220 263 G C 1.682 176.624 174.900 0.070 0.000 1.130 263 G CA 1.400 46.648 45.100 0.248 0.000 0.760 263 G HN 0.594 nan 8.290 nan 0.000 0.557 264 K N 0.584 120.996 120.400 0.021 0.000 2.076 264 K HA 0.046 4.367 4.320 0.001 0.000 0.204 264 K C 2.092 178.643 176.600 -0.082 0.000 1.051 264 K CA 1.521 57.803 56.287 -0.008 0.000 0.949 264 K CB -0.793 31.716 32.500 0.015 0.000 0.726 264 K HN 0.228 nan 8.250 nan 0.000 0.443 265 D N 0.828 121.126 120.400 -0.170 0.000 2.117 265 D HA -0.076 4.565 4.640 0.001 0.000 0.197 265 D C 1.873 177.836 176.300 -0.562 0.000 0.987 265 D CA 1.063 54.821 54.000 -0.405 0.000 0.829 265 D CB -0.057 40.362 40.800 -0.635 0.000 0.961 265 D HN 0.361 nan 8.370 nan 0.000 0.460 266 L N 0.395 121.343 121.223 -0.458 0.000 2.351 266 L HA -0.239 4.101 4.340 0.001 0.000 0.220 266 L C 2.728 179.542 176.870 -0.093 0.000 1.127 266 L CA 1.409 56.093 54.840 -0.260 0.000 0.786 266 L CB -0.601 41.309 42.059 -0.247 0.000 0.914 266 L HN 0.124 nan 8.230 nan 0.000 0.443 267 Q N -0.520 119.226 119.800 -0.090 0.000 2.402 267 Q HA 0.030 4.371 4.340 0.001 0.000 0.206 267 Q C 0.893 176.891 176.000 -0.003 0.000 0.919 267 Q CA 0.378 56.163 55.803 -0.030 0.000 0.923 267 Q CB -0.100 28.627 28.738 -0.018 0.000 1.048 267 Q HN 0.333 nan 8.270 nan 0.000 0.515 268 E N 1.119 121.320 120.200 0.002 0.000 2.383 268 E HA 0.066 4.416 4.350 0.001 0.000 0.264 268 E C -1.542 175.119 176.600 0.101 0.000 1.050 268 E CA -2.090 54.349 56.400 0.064 0.000 0.896 268 E CB 1.295 31.059 29.700 0.108 0.000 0.982 268 E HN 0.212 nan 8.360 nan 0.000 0.424 269 P HA -0.186 nan 4.420 nan 0.000 0.221 269 P C 0.982 178.279 177.300 -0.004 0.000 1.145 269 P CA 1.744 64.855 63.100 0.017 0.000 0.795 269 P CB 0.265 31.967 31.700 0.003 0.000 0.775 270 E N -0.374 119.857 120.200 0.052 0.000 2.150 270 E HA -0.144 4.206 4.350 0.001 0.000 0.193 270 E C 1.581 178.017 176.600 -0.274 0.000 0.985 270 E CA 1.100 57.450 56.400 -0.084 0.000 0.814 270 E CB -1.309 28.363 29.700 -0.046 0.000 0.752 270 E HN 0.304 nan 8.360 nan 0.000 0.466 271 F N -0.187 119.634 119.950 -0.215 0.000 2.419 271 F HA 0.343 4.870 4.527 0.001 0.000 0.283 271 F C 1.222 176.717 175.800 -0.508 0.000 1.044 271 F CA 0.494 58.260 58.000 -0.390 0.000 1.376 271 F CB 0.545 39.441 39.000 -0.175 0.000 1.131 271 F HN 0.024 nan 8.300 nan 0.000 0.585 272 S N -1.163 114.511 115.700 -0.044 0.000 2.697 272 S HA 0.835 5.306 4.470 0.001 0.000 0.289 272 S C -1.004 173.564 174.600 -0.054 0.000 1.149 272 S CA -0.728 57.421 58.200 -0.085 0.000 0.850 272 S CB 1.802 65.011 63.200 0.014 0.000 1.151 272 S HN 0.111 nan 8.310 nan 0.000 0.491 273 A N 0.524 123.316 122.820 -0.048 0.000 2.343 273 A HA 0.754 5.074 4.320 0.001 0.000 0.308 273 A C -0.375 177.197 177.584 -0.020 0.000 1.092 273 A CA -0.798 51.219 52.037 -0.034 0.000 0.751 273 A CB 0.657 19.633 19.000 -0.041 0.000 1.203 273 A HN 0.906 nan 8.150 nan 0.000 0.452 274 K N 1.256 121.648 120.400 -0.014 0.000 2.231 274 K HA 0.645 4.966 4.320 0.001 0.000 0.275 274 K C -0.131 176.463 176.600 -0.010 0.000 1.105 274 K CA 0.100 56.381 56.287 -0.010 0.000 0.931 274 K CB 0.112 32.608 32.500 -0.006 0.000 1.296 274 K HN 1.466 nan 8.250 nan 0.000 0.446 275 K N 0.962 121.355 120.400 -0.010 0.000 2.358 275 K HA 0.695 5.016 4.320 0.001 0.000 0.260 275 K C 0.601 177.196 176.600 -0.008 0.000 0.956 275 K CA 0.151 56.432 56.287 -0.009 0.000 0.834 275 K CB -0.051 32.443 32.500 -0.010 0.000 1.102 275 K HN 2.091 nan 8.250 nan 0.000 0.431 276 E N 0.555 120.751 120.200 -0.007 0.000 2.252 276 E HA -0.009 4.342 4.350 0.001 0.000 0.218 276 E C 1.867 178.464 176.600 -0.006 0.000 1.253 276 E CA 1.833 58.230 56.400 -0.006 0.000 0.705 276 E CB -2.623 27.073 29.700 -0.006 0.000 1.172 276 E HN 2.752 nan 8.360 nan 0.000 0.369 277 G N -2.148 106.649 108.800 -0.005 0.000 2.451 277 G HA2 0.006 3.966 3.960 0.001 0.000 0.253 277 G HA3 0.006 3.966 3.960 0.001 0.000 0.253 277 G C 1.141 176.037 174.900 -0.007 0.000 1.033 277 G CA 2.020 47.117 45.100 -0.004 0.000 0.633 277 G HN 2.326 nan 8.290 nan 0.000 0.537 278 K N -0.018 120.376 120.400 -0.009 0.000 2.416 278 K HA 0.790 5.110 4.320 0.001 0.000 0.283 278 K C 0.325 176.917 176.600 -0.014 0.000 1.037 278 K CA 0.536 56.816 56.287 -0.013 0.000 0.995 278 K CB 0.475 32.967 32.500 -0.014 0.000 0.938 278 K HN 1.969 nan 8.250 nan 0.000 0.475 279 V N 3.029 122.932 119.914 -0.017 0.000 2.368 279 V HA 0.607 4.728 4.120 0.001 0.000 0.266 279 V C 0.024 176.111 176.094 -0.010 0.000 1.045 279 V CA -0.745 61.545 62.300 -0.016 0.000 0.899 279 V CB 0.383 32.191 31.823 -0.025 0.000 1.006 279 V HN 0.760 nan 8.190 nan 0.000 0.470 280 L N 5.949 127.171 121.223 -0.001 0.000 2.298 280 L HA 0.487 4.828 4.340 0.001 0.000 0.284 280 L C -0.327 176.562 176.870 0.033 0.000 1.013 280 L CA -0.471 54.377 54.840 0.014 0.000 0.824 280 L CB 1.354 43.411 42.059 -0.003 0.000 1.221 280 L HN 0.727 nan 8.230 nan 0.000 0.418 281 F N 3.703 123.588 119.950 -0.108 0.000 2.484 281 F HA 0.141 4.669 4.527 0.001 0.000 0.360 281 F C 0.987 176.708 175.800 -0.131 0.000 1.101 281 F CA -0.122 57.785 58.000 -0.155 0.000 1.251 281 F CB 0.607 39.462 39.000 -0.242 0.000 1.132 281 F HN 0.473 nan 8.300 nan 0.000 0.570 282 N N 4.576 122.829 118.700 -0.746 0.000 2.406 282 N HA -0.058 4.682 4.740 0.001 0.000 0.265 282 N C -0.485 174.807 175.510 -0.365 0.000 1.203 282 N CA 0.289 53.046 53.050 -0.488 0.000 0.945 282 N CB -0.142 38.036 38.487 -0.515 0.000 1.165 282 N HN 0.712 nan 8.380 nan 0.000 0.485 283 N N 2.047 120.758 118.700 0.018 0.000 2.389 283 N HA 0.097 4.838 4.740 0.001 0.000 0.260 283 N C -0.876 174.769 175.510 0.225 0.000 1.191 283 N CA -0.342 52.895 53.050 0.312 0.000 0.885 283 N CB 0.280 39.069 38.487 0.503 0.000 1.162 283 N HN 0.262 nan 8.380 nan 0.000 0.512 284 T N 1.253 115.860 114.554 0.087 0.000 2.891 284 T HA 0.018 4.369 4.350 0.001 0.000 0.296 284 T C 0.215 174.964 174.700 0.081 0.000 1.025 284 T CA 0.504 62.642 62.100 0.064 0.000 1.149 284 T CB 0.188 69.054 68.868 -0.003 0.000 1.007 284 T HN 0.156 nan 8.240 nan 0.000 0.528 285 L N 2.535 123.801 121.223 0.072 0.000 2.334 285 L HA 0.536 4.876 4.340 0.001 0.000 0.272 285 L C 0.415 177.218 176.870 -0.111 0.000 1.020 285 L CA -0.818 53.985 54.840 -0.061 0.000 0.812 285 L CB 1.777 43.723 42.059 -0.189 0.000 1.264 285 L HN 0.518 nan 8.230 nan 0.000 0.439 286 S N 1.207 116.754 115.700 -0.254 0.000 2.473 286 S HA 0.662 5.132 4.470 0.001 0.000 0.307 286 S C -0.961 173.430 174.600 -0.348 0.000 1.094 286 S CA -0.423 57.701 58.200 -0.128 0.000 1.070 286 S CB 0.969 64.144 63.200 -0.041 0.000 1.019 286 S HN 0.230 nan 8.310 nan 0.000 0.480 287 F N 2.612 122.508 119.950 -0.090 0.000 2.403 287 F HA 0.534 5.062 4.527 0.001 0.000 0.355 287 F C 0.025 175.836 175.800 0.018 0.000 1.119 287 F CA -0.760 57.127 58.000 -0.189 0.000 1.007 287 F CB 0.640 39.236 39.000 -0.673 0.000 1.194 287 F HN 0.318 nan 8.300 nan 0.000 0.443 288 I N 4.316 124.971 120.570 0.142 0.000 2.339 288 I HA 0.418 4.588 4.170 0.001 0.000 0.290 288 I C -0.821 175.422 176.117 0.210 0.000 0.994 288 I CA -0.928 60.480 61.300 0.179 0.000 1.191 288 I CB 1.615 39.651 38.000 0.060 0.000 1.343 288 I HN 0.183 nan 8.210 nan 0.000 0.458 289 V N 7.732 127.814 119.914 0.280 0.000 2.384 289 V HA 0.444 4.564 4.120 0.001 0.000 0.287 289 V C 0.055 176.311 176.094 0.270 0.000 1.020 289 V CA -0.433 62.034 62.300 0.278 0.000 0.850 289 V CB 1.659 33.663 31.823 0.302 0.000 0.987 289 V HN 0.481 nan 8.190 nan 0.000 0.436 290 I N 4.407 125.120 120.570 0.238 0.000 2.377 290 I HA 0.445 4.615 4.170 0.001 0.000 0.293 290 I C 0.166 176.429 176.117 0.243 0.000 0.987 290 I CA -0.541 60.908 61.300 0.249 0.000 1.185 290 I CB 1.528 39.657 38.000 0.215 0.000 1.341 290 I HN 0.502 nan 8.210 nan 0.000 0.455 291 E N 4.101 124.442 120.200 0.235 0.000 2.283 291 E HA 0.528 4.878 4.350 0.001 0.000 0.271 291 E C -0.071 176.684 176.600 0.259 0.000 1.031 291 E CA -0.531 55.993 56.400 0.207 0.000 0.868 291 E CB 1.531 31.325 29.700 0.157 0.000 1.094 291 E HN 0.647 nan 8.360 nan 0.000 0.401 292 A N 0.000 122.916 122.820 0.159 0.000 2.254 292 A HA 0.000 4.321 4.320 0.001 0.000 0.244 292 A CA 0.000 52.076 52.037 0.065 0.000 0.836 292 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486