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 2aou_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 0.000 176.357 176.300 0.096 0.000 1.140 5 M CA 0.000 55.352 55.300 0.086 0.000 0.988 5 M CB 0.000 32.691 32.600 0.152 0.000 1.302 6 R N 0.705 121.275 120.500 0.117 0.000 2.535 6 R HA 0.729 5.070 4.340 0.001 0.000 0.274 6 R C -0.624 175.742 176.300 0.109 0.000 1.090 6 R CA -0.245 55.912 56.100 0.095 0.000 0.930 6 R CB 1.257 31.596 30.300 0.066 0.000 1.223 6 R HN 0.885 nan 8.270 nan 0.000 0.441 7 S N 1.092 116.847 115.700 0.093 0.000 2.573 7 S HA 0.011 4.481 4.470 0.001 0.000 0.297 7 S C 1.549 176.193 174.600 0.073 0.000 1.280 7 S CA 0.263 58.516 58.200 0.087 0.000 1.061 7 S CB 0.225 63.459 63.200 0.057 0.000 0.812 7 S HN 0.949 nan 8.310 nan 0.000 0.500 8 L N 6.797 128.084 121.223 0.107 0.000 2.043 8 L HA -0.014 4.326 4.340 0.001 0.000 0.212 8 L C 2.720 179.640 176.870 0.083 0.000 1.075 8 L CA 2.988 57.927 54.840 0.165 0.000 0.752 8 L CB -1.295 40.907 42.059 0.238 0.000 0.891 8 L HN 0.892 nan 8.230 nan 0.000 0.432 9 F N -1.579 118.299 119.950 -0.119 0.000 2.271 9 F HA -0.251 4.276 4.527 0.001 0.000 0.302 9 F C 2.398 177.948 175.800 -0.418 0.000 1.063 9 F CA 1.964 59.573 58.000 -0.651 0.000 1.362 9 F CB -1.678 37.057 39.000 -0.443 0.000 1.060 9 F HN 0.388 nan 8.300 nan 0.000 0.521 10 S N -0.453 115.155 115.700 -0.154 0.000 2.361 10 S HA 0.084 4.554 4.470 0.001 0.000 0.214 10 S C 1.449 176.034 174.600 -0.024 0.000 1.034 10 S CA 0.883 59.040 58.200 -0.070 0.000 1.025 10 S CB -1.275 61.919 63.200 -0.009 0.000 0.996 10 S HN 0.899 nan 8.310 nan 0.000 0.422 11 D N 1.847 122.268 120.400 0.034 0.000 2.482 11 D HA 0.099 4.740 4.640 0.001 0.000 0.244 11 D C 0.937 177.321 176.300 0.140 0.000 1.242 11 D CA -0.118 53.933 54.000 0.085 0.000 1.097 11 D CB -1.024 39.833 40.800 0.095 0.000 1.109 11 D HN 0.471 nan 8.370 nan 0.000 0.510 12 H N 1.985 121.070 119.070 0.025 0.000 2.444 12 H HA -0.189 4.368 4.556 0.001 0.000 0.294 12 H C 2.470 177.880 175.328 0.137 0.000 1.125 12 H CA 2.543 58.633 56.048 0.070 0.000 1.230 12 H CB -0.544 29.231 29.762 0.022 0.000 1.361 12 H HN 0.538 nan 8.280 nan 0.000 0.508 13 G N 1.180 110.153 108.800 0.288 0.000 2.679 13 G HA2 -0.347 3.613 3.960 0.001 0.000 0.217 13 G HA3 -0.347 3.613 3.960 0.001 0.000 0.217 13 G C 1.771 176.777 174.900 0.176 0.000 1.267 13 G CA 1.886 47.117 45.100 0.218 0.000 0.799 13 G HN 0.617 nan 8.290 nan 0.000 0.606 14 K N -0.765 119.728 120.400 0.155 0.000 2.148 14 K HA -0.058 4.263 4.320 0.001 0.000 0.204 14 K C 2.276 178.971 176.600 0.158 0.000 1.050 14 K CA 1.255 57.627 56.287 0.141 0.000 0.942 14 K CB -0.539 32.042 32.500 0.136 0.000 0.724 14 K HN 0.357 nan 8.250 nan 0.000 0.446 15 Y N 2.396 122.715 120.300 0.031 0.000 2.102 15 Y HA -0.315 4.236 4.550 0.001 0.000 0.280 15 Y C 2.386 178.292 175.900 0.009 0.000 1.178 15 Y CA 1.918 60.012 58.100 -0.011 0.000 1.146 15 Y CB -0.528 37.853 38.460 -0.132 0.000 0.968 15 Y HN 0.018 nan 8.280 nan 0.000 0.504 16 V N -0.607 119.300 119.914 -0.011 0.000 2.591 16 V HA -0.130 3.990 4.120 0.001 0.000 0.249 16 V C 2.048 178.181 176.094 0.064 0.000 1.053 16 V CA 2.365 64.650 62.300 -0.025 0.000 1.068 16 V CB -0.596 31.245 31.823 0.030 0.000 0.689 16 V HN 0.340 nan 8.190 nan 0.000 0.462 17 E N 1.004 121.248 120.200 0.073 0.000 2.158 17 E HA -0.125 4.225 4.350 0.001 0.000 0.191 17 E C 2.442 179.071 176.600 0.048 0.000 0.982 17 E CA 1.466 57.903 56.400 0.061 0.000 0.823 17 E CB -0.110 29.629 29.700 0.065 0.000 0.766 17 E HN 0.811 nan 8.360 nan 0.000 0.468 18 S N -0.445 115.303 115.700 0.079 0.000 2.406 18 S HA -0.119 4.352 4.470 0.001 0.000 0.228 18 S C 1.980 176.606 174.600 0.044 0.000 1.020 18 S CA 0.710 58.965 58.200 0.092 0.000 0.965 18 S CB -0.627 62.689 63.200 0.194 0.000 0.798 18 S HN 0.339 nan 8.310 nan 0.000 0.488 19 F N 3.730 123.616 119.950 -0.105 0.000 2.186 19 F HA 0.074 4.602 4.527 0.001 0.000 0.299 19 F C 2.880 178.622 175.800 -0.098 0.000 1.090 19 F CA 1.088 58.985 58.000 -0.173 0.000 1.307 19 F CB -1.050 37.858 39.000 -0.153 0.000 1.019 19 F HN 0.294 nan 8.300 nan 0.000 0.489 20 R N 0.707 121.112 120.500 -0.157 0.000 2.080 20 R HA -0.118 4.223 4.340 0.001 0.000 0.236 20 R C 2.372 178.541 176.300 -0.219 0.000 1.137 20 R CA 2.518 58.483 56.100 -0.226 0.000 0.943 20 R CB -2.123 28.132 30.300 -0.076 0.000 0.846 20 R HN 0.441 nan 8.270 nan 0.000 0.431 21 R N -0.174 120.244 120.500 -0.138 0.000 2.120 21 R HA 0.014 4.354 4.340 0.001 0.000 0.234 21 R C 2.178 178.399 176.300 -0.131 0.000 1.123 21 R CA 1.753 57.783 56.100 -0.116 0.000 0.975 21 R CB -1.509 28.686 30.300 -0.175 0.000 0.866 21 R HN 0.746 nan 8.270 nan 0.000 0.446 22 F N 1.153 120.850 119.950 -0.422 0.000 2.075 22 F HA -0.052 4.476 4.527 0.001 0.000 0.297 22 F C 2.025 177.610 175.800 -0.358 0.000 1.113 22 F CA 1.680 59.367 58.000 -0.522 0.000 1.218 22 F CB -0.354 37.984 39.000 -1.102 0.000 0.984 22 F HN 0.118 nan 8.300 nan 0.000 0.472 23 L N 0.260 121.088 121.223 -0.658 0.000 2.083 23 L HA -0.231 4.109 4.340 0.001 0.000 0.209 23 L C 1.985 178.625 176.870 -0.385 0.000 1.083 23 L CA 1.209 55.678 54.840 -0.619 0.000 0.752 23 L CB -0.753 40.969 42.059 -0.562 0.000 0.899 23 L HN 0.194 nan 8.230 nan 0.000 0.433 24 N N -0.924 117.631 118.700 -0.241 0.000 2.494 24 N HA -0.092 4.648 4.740 0.001 0.000 0.182 24 N C 0.572 175.959 175.510 -0.205 0.000 1.076 24 N CA 0.821 53.779 53.050 -0.153 0.000 0.908 24 N CB 0.068 38.529 38.487 -0.043 0.000 0.967 24 N HN 0.432 nan 8.380 nan 0.000 0.449 25 H N -1.370 117.544 119.070 -0.260 0.000 2.567 25 H HA 0.280 4.837 4.556 0.001 0.000 0.267 25 H C -0.046 175.141 175.328 -0.235 0.000 1.148 25 H CA -0.551 55.380 56.048 -0.195 0.000 1.031 25 H CB 0.410 30.089 29.762 -0.139 0.000 1.691 25 H HN 0.056 nan 8.280 nan 0.000 0.588 26 S N -1.469 114.066 115.700 -0.275 0.000 2.671 26 S HA 0.300 4.770 4.470 0.001 0.000 0.277 26 S C 0.643 175.110 174.600 -0.221 0.000 1.165 26 S CA -0.189 57.834 58.200 -0.295 0.000 0.822 26 S CB 1.619 64.409 63.200 -0.685 0.000 1.150 26 S HN 0.112 nan 8.310 nan 0.000 0.479 27 T N -2.537 111.945 114.554 -0.121 0.000 3.214 27 T HA 0.303 4.653 4.350 0.001 0.000 0.264 27 T C 0.992 175.686 174.700 -0.010 0.000 1.012 27 T CA 0.355 62.426 62.100 -0.048 0.000 0.901 27 T CB 0.003 68.870 68.868 -0.002 0.000 1.070 27 T HN 0.677 nan 8.240 nan 0.000 0.561 28 E N 1.988 122.149 120.200 -0.066 0.000 2.065 28 E HA -0.329 4.022 4.350 0.001 0.000 0.201 28 E C 1.851 178.508 176.600 0.096 0.000 1.016 28 E CA 2.084 58.509 56.400 0.042 0.000 0.818 28 E CB -0.430 29.273 29.700 0.005 0.000 0.749 28 E HN 0.794 nan 8.360 nan 0.000 0.453 29 H N -0.132 118.927 119.070 -0.019 0.000 2.321 29 H HA -0.084 4.473 4.556 0.001 0.000 0.300 29 H C 2.159 177.511 175.328 0.039 0.000 1.087 29 H CA 2.239 58.295 56.048 0.014 0.000 1.319 29 H CB -0.230 29.511 29.762 -0.035 0.000 1.379 29 H HN 0.310 nan 8.280 nan 0.000 0.501 30 Q N -0.445 119.340 119.800 -0.025 0.000 2.084 30 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 30 Q C 2.536 178.514 176.000 -0.037 0.000 0.978 30 Q CA 1.780 57.550 55.803 -0.056 0.000 0.844 30 Q CB -0.649 28.095 28.738 0.010 0.000 0.898 30 Q HN 0.586 nan 8.270 nan 0.000 0.426 31 C N 0.212 119.535 119.300 0.038 0.000 2.413 31 C HA -0.129 4.331 4.460 0.001 0.000 0.277 31 C C 2.636 177.734 174.990 0.180 0.000 1.228 31 C CA 1.193 60.284 59.018 0.121 0.000 1.731 31 C CB -0.904 26.951 27.740 0.192 0.000 2.042 31 C HN 0.715 nan 8.230 nan 0.000 0.468 32 M N -0.068 119.649 119.600 0.195 0.000 2.117 32 M HA -0.166 4.314 4.480 0.001 0.000 0.262 32 M C 2.313 178.678 176.300 0.108 0.000 1.065 32 M CA 2.063 57.525 55.300 0.270 0.000 1.114 32 M CB -0.579 32.129 32.600 0.179 0.000 1.361 32 M HN 0.435 nan 8.290 nan 0.000 0.408 33 Q N 0.822 120.562 119.800 -0.101 0.000 2.124 33 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 33 Q C 1.664 177.624 176.000 -0.067 0.000 0.977 33 Q CA 1.835 57.555 55.803 -0.139 0.000 0.850 33 Q CB -0.259 28.307 28.738 -0.287 0.000 0.901 33 Q HN 0.528 nan 8.270 nan 0.000 0.429 34 E N -1.289 118.882 120.200 -0.049 0.000 2.077 34 E HA -0.189 4.162 4.350 0.001 0.000 0.193 34 E C 1.679 178.214 176.600 -0.107 0.000 0.989 34 E CA 1.059 57.421 56.400 -0.063 0.000 0.800 34 E CB -0.271 29.407 29.700 -0.036 0.000 0.746 34 E HN 0.478 nan 8.360 nan 0.000 0.452 35 F N 0.792 120.578 119.950 -0.273 0.000 2.146 35 F HA -0.206 4.322 4.527 0.001 0.000 0.298 35 F C 2.116 177.750 175.800 -0.276 0.000 1.096 35 F CA 1.213 58.947 58.000 -0.444 0.000 1.275 35 F CB -0.035 38.429 39.000 -0.893 0.000 1.008 35 F HN 0.051 nan 8.300 nan 0.000 0.480 36 M N 0.154 119.722 119.600 -0.053 0.000 2.159 36 M HA -0.177 4.304 4.480 0.001 0.000 0.263 36 M C 1.691 177.880 176.300 -0.187 0.000 1.063 36 M CA 1.384 56.630 55.300 -0.091 0.000 1.110 36 M CB -1.354 31.259 32.600 0.020 0.000 1.374 36 M HN 0.133 nan 8.290 nan 0.000 0.411 37 D N 0.191 120.492 120.400 -0.165 0.000 2.137 37 D HA -0.050 4.590 4.640 0.001 0.000 0.202 37 D C 2.009 178.190 176.300 -0.198 0.000 0.970 37 D CA 1.052 54.962 54.000 -0.150 0.000 0.837 37 D CB 0.034 40.770 40.800 -0.106 0.000 0.981 37 D HN 0.387 nan 8.370 nan 0.000 0.475 38 K N -0.082 120.164 120.400 -0.257 0.000 2.242 38 K HA 0.096 4.416 4.320 0.001 0.000 0.200 38 K C 1.791 178.167 176.600 -0.373 0.000 1.050 38 K CA 0.444 56.573 56.287 -0.264 0.000 0.981 38 K CB 0.685 33.055 32.500 -0.217 0.000 0.795 38 K HN -0.121 nan 8.250 nan 0.000 0.477 39 K N 0.356 120.372 120.400 -0.640 0.000 2.367 39 K HA 0.108 4.429 4.320 0.001 0.000 0.198 39 K C 1.932 178.101 176.600 -0.718 0.000 1.132 39 K CA 0.124 55.926 56.287 -0.809 0.000 0.941 39 K CB -0.048 31.610 32.500 -1.404 0.000 1.052 39 K HN -0.030 nan 8.250 nan 0.000 0.507 40 L N 2.696 123.477 121.223 -0.736 0.000 1.989 40 L HA -0.108 4.233 4.340 0.001 0.000 0.211 40 L C -1.195 175.524 176.870 -0.252 0.000 1.071 40 L CA 2.042 56.642 54.840 -0.399 0.000 0.749 40 L CB -1.301 40.610 42.059 -0.246 0.000 0.890 40 L HN 0.009 nan 8.230 nan 0.000 0.431 41 P HA -0.174 nan 4.420 nan 0.000 0.216 41 P C 1.562 178.784 177.300 -0.131 0.000 1.157 41 P CA 2.057 65.064 63.100 -0.155 0.000 0.880 41 P CB -0.436 31.178 31.700 -0.144 0.000 0.791 42 G N -1.027 107.685 108.800 -0.147 0.000 2.422 42 G HA2 -0.196 3.764 3.960 0.001 0.000 0.218 42 G HA3 -0.196 3.764 3.960 0.001 0.000 0.218 42 G C 1.475 176.340 174.900 -0.058 0.000 1.140 42 G CA 0.417 45.459 45.100 -0.097 0.000 0.775 42 G HN 0.254 nan 8.290 nan 0.000 0.545 43 I N 1.095 121.617 120.570 -0.081 0.000 2.406 43 I HA 0.011 4.182 4.170 0.001 0.000 0.249 43 I C 2.276 178.397 176.117 0.007 0.000 1.122 43 I CA 0.806 62.106 61.300 0.001 0.000 1.431 43 I CB 0.000 38.017 38.000 0.028 0.000 1.087 43 I HN 0.284 nan 8.210 nan 0.000 0.424 44 I N -2.304 118.224 120.570 -0.070 0.000 3.928 44 I HA 0.329 4.499 4.170 0.001 0.000 0.335 44 I C 2.001 178.145 176.117 0.045 0.000 1.325 44 I CA 0.192 61.445 61.300 -0.078 0.000 1.107 44 I CB -0.589 37.263 38.000 -0.247 0.000 1.014 44 I HN 0.003 nan 8.210 nan 0.000 0.400 45 G N 2.147 110.964 108.800 0.029 0.000 2.517 45 G HA2 -0.240 3.720 3.960 0.001 0.000 0.222 45 G HA3 -0.240 3.720 3.960 0.001 0.000 0.222 45 G C 1.539 176.518 174.900 0.131 0.000 1.109 45 G CA 0.662 45.785 45.100 0.038 0.000 0.746 45 G HN 0.457 nan 8.290 nan 0.000 0.576 46 R N -0.731 119.866 120.500 0.162 0.000 2.549 46 R HA 0.292 4.632 4.340 0.001 0.000 0.344 46 R C 2.089 178.481 176.300 0.154 0.000 0.979 46 R CA -0.035 56.183 56.100 0.196 0.000 1.140 46 R CB -0.033 30.332 30.300 0.108 0.000 1.377 46 R HN 0.532 nan 8.270 nan 0.000 0.541 47 I N -3.153 117.482 120.570 0.109 0.000 2.614 47 I HA 0.072 4.242 4.170 0.001 0.000 0.258 47 I C 1.405 177.412 176.117 -0.183 0.000 1.189 47 I CA 1.621 62.922 61.300 0.002 0.000 1.462 47 I CB -0.042 37.973 38.000 0.024 0.000 1.092 47 I HN 0.064 nan 8.210 nan 0.000 0.442 48 G N 0.327 108.813 108.800 -0.522 0.000 3.126 48 G HA2 0.068 4.028 3.960 0.001 0.000 0.224 48 G HA3 0.068 4.028 3.960 0.001 0.000 0.224 48 G C -0.213 174.451 174.900 -0.393 0.000 1.142 48 G CA -0.253 44.254 45.100 -0.989 0.000 0.759 48 G HN 0.266 nan 8.290 nan 0.000 0.550 49 D N 1.303 121.701 120.400 -0.003 0.000 2.458 49 D HA 0.291 4.932 4.640 0.001 0.000 0.243 49 D C 1.570 177.887 176.300 0.027 0.000 1.146 49 D CA 1.562 55.632 54.000 0.117 0.000 0.877 49 D CB 0.729 41.604 40.800 0.126 0.000 1.176 49 D HN 0.299 nan 8.370 nan 0.000 0.461 50 T N -1.260 113.318 114.554 0.039 0.000 6.974 50 T HA -0.296 4.054 4.350 0.001 0.000 0.287 50 T C 0.067 174.757 174.700 -0.017 0.000 2.146 50 T CA 1.177 63.283 62.100 0.011 0.000 3.451 50 T CB -1.986 66.884 68.868 0.004 0.000 1.630 50 T HN 0.523 nan 8.240 nan 0.000 1.173 51 K N 1.279 121.654 120.400 -0.043 0.000 2.182 51 K HA 0.658 4.979 4.320 0.001 0.000 0.262 51 K C 1.111 177.674 176.600 -0.063 0.000 0.957 51 K CA -0.155 56.089 56.287 -0.071 0.000 0.842 51 K CB 1.712 34.141 32.500 -0.118 0.000 1.099 51 K HN 0.261 nan 8.250 nan 0.000 0.438 52 S N 0.802 116.470 115.700 -0.053 0.000 2.575 52 S HA 0.027 4.498 4.470 0.001 0.000 0.215 52 S C 0.229 174.796 174.600 -0.054 0.000 0.966 52 S CA -0.157 58.020 58.200 -0.039 0.000 0.911 52 S CB -0.076 63.106 63.200 -0.029 0.000 0.780 52 S HN 0.681 nan 8.310 nan 0.000 0.514 53 E N 0.253 120.403 120.200 -0.082 0.000 2.352 53 E HA 0.537 4.887 4.350 0.001 0.000 0.280 53 E C -1.837 174.690 176.600 -0.122 0.000 0.930 53 E CA -0.783 55.562 56.400 -0.093 0.000 0.765 53 E CB 1.618 31.261 29.700 -0.095 0.000 1.219 53 E HN 0.311 nan 8.360 nan 0.000 0.434 54 I N 3.761 124.263 120.570 -0.114 0.000 2.389 54 I HA 0.331 4.502 4.170 0.001 0.000 0.288 54 I C -0.483 175.610 176.117 -0.040 0.000 0.999 54 I CA -0.756 60.478 61.300 -0.110 0.000 1.129 54 I CB 1.635 39.547 38.000 -0.146 0.000 1.288 54 I HN 0.249 nan 8.210 nan 0.000 0.444 55 K N 7.523 127.918 120.400 -0.008 0.000 2.240 55 K HA 0.629 4.949 4.320 0.001 0.000 0.271 55 K C -0.853 175.990 176.600 0.405 0.000 1.018 55 K CA -0.400 55.943 56.287 0.094 0.000 0.874 55 K CB 1.789 34.141 32.500 -0.247 0.000 1.098 55 K HN 0.498 nan 8.250 nan 0.000 0.458 56 I N 4.306 125.140 120.570 0.439 0.000 2.389 56 I HA 0.219 4.390 4.170 0.001 0.000 0.288 56 I C -1.009 175.166 176.117 0.097 0.000 0.999 56 I CA -1.154 60.347 61.300 0.335 0.000 1.129 56 I CB 1.484 39.655 38.000 0.285 0.000 1.288 56 I HN 0.327 nan 8.210 nan 0.000 0.444 57 L N 6.201 127.240 121.223 -0.307 0.000 2.280 57 L HA 0.423 4.764 4.340 0.001 0.000 0.287 57 L C -0.087 176.294 176.870 -0.815 0.000 1.023 57 L CA 0.189 54.524 54.840 -0.842 0.000 0.819 57 L CB 1.597 42.778 42.059 -1.464 0.000 1.212 57 L HN 0.521 nan 8.230 nan 0.000 0.420 58 S N 6.421 121.725 115.700 -0.660 0.000 2.404 58 S HA 0.540 5.010 4.470 0.001 0.000 0.309 58 S C -0.297 174.035 174.600 -0.447 0.000 1.076 58 S CA -0.761 57.040 58.200 -0.665 0.000 1.095 58 S CB -0.143 62.982 63.200 -0.125 0.000 0.972 58 S HN 0.460 nan 8.310 nan 0.000 0.484 59 I N 4.315 124.583 120.570 -0.503 0.000 2.325 59 I HA 0.342 4.512 4.170 0.001 0.000 0.291 59 I C 1.475 177.477 176.117 -0.192 0.000 1.019 59 I CA 0.178 61.227 61.300 -0.419 0.000 1.302 59 I CB 0.125 37.747 38.000 -0.630 0.000 1.401 59 I HN 0.946 nan 8.210 nan 0.000 0.485 60 G N 4.599 113.340 108.800 -0.099 0.000 2.176 60 G HA2 -0.185 3.776 3.960 0.001 0.000 0.252 60 G HA3 -0.185 3.776 3.960 0.001 0.000 0.252 60 G C 0.682 175.628 174.900 0.078 0.000 1.024 60 G CA 0.039 45.138 45.100 -0.003 0.000 0.755 60 G HN 1.077 nan 8.290 nan 0.000 0.507 61 G N -0.112 108.771 108.800 0.138 0.000 2.313 61 G HA2 0.575 4.536 3.960 0.001 0.000 0.250 61 G HA3 0.575 4.536 3.960 0.001 0.000 0.250 61 G C 1.077 176.147 174.900 0.283 0.000 1.281 61 G CA 0.525 45.797 45.100 0.287 0.000 0.917 61 G HN 1.041 nan 8.290 nan 0.000 0.501 62 G N 1.814 110.735 108.800 0.202 0.000 3.056 62 G HA2 0.337 4.297 3.960 0.001 0.000 0.175 62 G HA3 0.337 4.297 3.960 0.001 0.000 0.175 62 G C 1.652 176.662 174.900 0.183 0.000 1.894 62 G CA 0.776 45.967 45.100 0.153 0.000 0.910 62 G HN 1.020 nan 8.290 nan 0.000 0.462 63 A N -1.201 121.660 122.820 0.068 0.000 2.208 63 A HA 0.435 4.756 4.320 0.001 0.000 0.209 63 A C 1.935 179.271 177.584 -0.415 0.000 1.161 63 A CA 1.447 53.470 52.037 -0.023 0.000 0.782 63 A CB -0.570 18.427 19.000 -0.005 0.000 0.816 63 A HN 2.135 nan 8.150 nan 0.000 0.477 64 G N -0.614 107.885 108.800 -0.501 0.000 2.159 64 G HA2 -0.327 3.633 3.960 0.001 0.000 0.256 64 G HA3 -0.327 3.633 3.960 0.001 0.000 0.256 64 G C 0.690 175.371 174.900 -0.366 0.000 0.977 64 G CA 0.858 45.410 45.100 -0.914 0.000 0.652 64 G HN 0.583 nan 8.290 nan 0.000 0.531 65 E N -0.386 119.717 120.200 -0.161 0.000 2.110 65 E HA -0.095 4.256 4.350 0.001 0.000 0.193 65 E C 2.395 179.033 176.600 0.063 0.000 0.988 65 E CA 1.322 57.705 56.400 -0.029 0.000 0.804 65 E CB -0.107 29.594 29.700 0.000 0.000 0.745 65 E HN 0.543 nan 8.360 nan 0.000 0.458 66 I N 1.151 121.768 120.570 0.077 0.000 2.584 66 I HA -0.129 4.042 4.170 0.001 0.000 0.255 66 I C 1.604 177.759 176.117 0.063 0.000 1.145 66 I CA 0.908 62.262 61.300 0.091 0.000 1.462 66 I CB -1.072 36.983 38.000 0.092 0.000 1.102 66 I HN 0.071 nan 8.210 nan 0.000 0.433 67 D N 1.399 121.845 120.400 0.077 0.000 2.116 67 D HA -0.170 4.471 4.640 0.001 0.000 0.193 67 D C 2.425 178.853 176.300 0.213 0.000 0.998 67 D CA 1.208 55.321 54.000 0.187 0.000 0.836 67 D CB -0.222 40.772 40.800 0.324 0.000 0.951 67 D HN 0.236 nan 8.370 nan 0.000 0.449 68 L N -0.063 121.263 121.223 0.171 0.000 2.141 68 L HA -0.170 4.170 4.340 0.001 0.000 0.209 68 L C 2.374 179.329 176.870 0.141 0.000 1.094 68 L CA 0.809 55.765 54.840 0.193 0.000 0.763 68 L CB -0.370 41.779 42.059 0.149 0.000 0.908 68 L HN 0.046 nan 8.230 nan 0.000 0.437 69 Q N 0.859 120.723 119.800 0.106 0.000 2.046 69 Q HA -0.138 4.203 4.340 0.001 0.000 0.200 69 Q C 2.108 178.148 176.000 0.068 0.000 0.975 69 Q CA 1.668 57.518 55.803 0.078 0.000 0.836 69 Q CB -0.221 28.558 28.738 0.067 0.000 0.896 69 Q HN 0.440 nan 8.270 nan 0.000 0.428 70 I N -0.164 120.453 120.570 0.078 0.000 2.208 70 I HA -0.308 3.862 4.170 0.001 0.000 0.245 70 I C 2.084 178.248 176.117 0.078 0.000 1.097 70 I CA 0.996 62.339 61.300 0.071 0.000 1.363 70 I CB -0.297 37.764 38.000 0.101 0.000 1.051 70 I HN 0.230 nan 8.210 nan 0.000 0.413 71 L N -0.205 121.096 121.223 0.130 0.000 2.042 71 L HA -0.262 4.078 4.340 0.001 0.000 0.210 71 L C 2.769 179.688 176.870 0.082 0.000 1.076 71 L CA 1.538 56.451 54.840 0.121 0.000 0.749 71 L CB -0.573 41.586 42.059 0.166 0.000 0.893 71 L HN 0.288 nan 8.230 nan 0.000 0.432 72 S N -0.259 115.488 115.700 0.080 0.000 2.359 72 S HA -0.193 4.277 4.470 0.001 0.000 0.224 72 S C 2.089 176.705 174.600 0.027 0.000 1.035 72 S CA 1.327 59.560 58.200 0.056 0.000 1.018 72 S CB -0.003 63.228 63.200 0.052 0.000 0.876 72 S HN 0.265 nan 8.310 nan 0.000 0.448 73 K N 0.867 121.272 120.400 0.008 0.000 2.097 73 K HA 0.053 4.374 4.320 0.001 0.000 0.205 73 K C 2.201 178.795 176.600 -0.010 0.000 1.050 73 K CA 1.036 57.309 56.287 -0.024 0.000 0.938 73 K CB -1.173 31.292 32.500 -0.059 0.000 0.718 73 K HN 0.385 nan 8.250 nan 0.000 0.442 74 V N 2.075 121.994 119.914 0.009 0.000 2.295 74 V HA -0.251 3.870 4.120 0.001 0.000 0.246 74 V C 2.478 178.641 176.094 0.116 0.000 1.049 74 V CA 1.676 64.012 62.300 0.060 0.000 1.024 74 V CB -0.555 31.289 31.823 0.035 0.000 0.648 74 V HN 0.360 nan 8.190 nan 0.000 0.447 75 Q N -0.110 119.736 119.800 0.075 0.000 2.135 75 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 75 Q C 2.420 178.449 176.000 0.048 0.000 0.981 75 Q CA 1.756 57.603 55.803 0.074 0.000 0.856 75 Q CB -0.451 28.320 28.738 0.055 0.000 0.902 75 Q HN 0.683 nan 8.270 nan 0.000 0.425 76 A N 0.980 123.810 122.820 0.017 0.000 1.940 76 A HA -0.216 4.104 4.320 0.001 0.000 0.219 76 A C 2.036 179.578 177.584 -0.070 0.000 1.176 76 A CA 1.265 53.289 52.037 -0.022 0.000 0.631 76 A CB -0.265 18.716 19.000 -0.032 0.000 0.814 76 A HN 0.263 nan 8.150 nan 0.000 0.446 77 Q N -1.830 117.917 119.800 -0.088 0.000 2.187 77 Q HA -0.030 4.311 4.340 0.001 0.000 0.199 77 Q C -0.270 175.398 176.000 -0.554 0.000 0.957 77 Q CA 0.905 56.533 55.803 -0.291 0.000 0.857 77 Q CB 0.009 28.581 28.738 -0.276 0.000 0.929 77 Q HN 0.825 nan 8.270 nan 0.000 0.453 78 Y N 1.208 121.491 120.300 -0.028 0.000 2.562 78 Y HA 0.273 4.824 4.550 0.001 0.000 0.363 78 Y C -2.077 173.814 175.900 -0.016 0.000 0.991 78 Y CA -2.658 55.429 58.100 -0.021 0.000 1.121 78 Y CB 0.703 39.150 38.460 -0.021 0.000 1.159 78 Y HN -0.000 nan 8.280 nan 0.000 0.651 79 P HA 0.043 nan 4.420 nan 0.000 0.265 79 P C 1.039 178.370 177.300 0.051 0.000 1.193 79 P CA 1.538 64.660 63.100 0.037 0.000 0.765 79 P CB 1.407 33.109 31.700 0.002 0.000 0.823 80 G N 1.770 110.597 108.800 0.045 0.000 2.253 80 G HA2 -0.240 3.720 3.960 0.001 0.000 0.251 80 G HA3 -0.240 3.720 3.960 0.001 0.000 0.251 80 G C 0.058 174.981 174.900 0.039 0.000 0.998 80 G CA 0.083 45.205 45.100 0.037 0.000 0.621 80 G HN 0.559 nan 8.290 nan 0.000 0.524 81 V N 1.982 121.931 119.914 0.058 0.000 2.508 81 V HA 0.382 4.503 4.120 0.001 0.000 0.281 81 V C 1.654 177.753 176.094 0.008 0.000 1.041 81 V CA -0.309 62.014 62.300 0.037 0.000 1.016 81 V CB 0.933 32.788 31.823 0.054 0.000 0.984 81 V HN 0.694 nan 8.190 nan 0.000 0.478 82 C N 7.597 126.889 119.300 -0.013 0.000 2.634 82 C HA 0.329 4.790 4.460 0.001 0.000 0.418 82 C C 0.191 175.150 174.990 -0.051 0.000 1.373 82 C CA -0.338 58.662 59.018 -0.030 0.000 1.756 82 C CB -1.533 26.187 27.740 -0.033 0.000 2.589 82 C HN 0.742 nan 8.230 nan 0.000 0.602 83 I N 5.812 126.342 120.570 -0.066 0.000 2.406 83 I HA 0.286 4.456 4.170 0.001 0.000 0.290 83 I C -0.335 175.706 176.117 -0.126 0.000 0.999 83 I CA -0.180 61.071 61.300 -0.083 0.000 1.124 83 I CB 1.404 39.358 38.000 -0.077 0.000 1.289 83 I HN 0.692 nan 8.210 nan 0.000 0.441 84 N N 5.029 123.678 118.700 -0.086 0.000 2.501 84 N HA 0.197 4.937 4.740 0.001 0.000 0.245 84 N C -0.963 174.541 175.510 -0.011 0.000 0.974 84 N CA -0.390 52.611 53.050 -0.081 0.000 0.941 84 N CB 0.678 39.131 38.487 -0.057 0.000 1.122 84 N HN 0.502 nan 8.380 nan 0.000 0.507 85 N N 2.087 120.687 118.700 -0.166 0.000 2.546 85 N HA 0.177 4.918 4.740 0.001 0.000 0.238 85 N C -1.255 174.160 175.510 -0.157 0.000 0.984 85 N CA -0.397 52.573 53.050 -0.133 0.000 0.935 85 N CB 0.628 38.934 38.487 -0.302 0.000 1.122 85 N HN 0.448 nan 8.380 nan 0.000 0.510 86 E N 1.427 121.607 120.200 -0.033 0.000 2.216 86 E HA 0.350 4.701 4.350 0.001 0.000 0.279 86 E C -0.796 175.653 176.600 -0.251 0.000 0.997 86 E CA -0.809 55.528 56.400 -0.104 0.000 0.817 86 E CB 1.935 31.761 29.700 0.209 0.000 1.096 86 E HN 0.191 nan 8.360 nan 0.000 0.393 87 V N 3.560 123.292 119.914 -0.303 0.000 2.444 87 V HA 0.186 4.307 4.120 0.001 0.000 0.294 87 V C -0.316 175.751 176.094 -0.044 0.000 1.022 87 V CA -0.823 61.345 62.300 -0.221 0.000 0.850 87 V CB 1.755 33.387 31.823 -0.319 0.000 0.992 87 V HN 0.408 nan 8.190 nan 0.000 0.426 88 V N 4.434 124.288 119.914 -0.101 0.000 2.334 88 V HA 0.566 4.687 4.120 0.001 0.000 0.267 88 V C -0.200 175.905 176.094 0.019 0.000 1.040 88 V CA -0.223 62.045 62.300 -0.053 0.000 0.866 88 V CB 1.121 32.771 31.823 -0.288 0.000 1.019 88 V HN 0.970 nan 8.190 nan 0.000 0.468 89 E N 8.201 128.463 120.200 0.103 0.000 2.287 89 E HA 0.434 4.784 4.350 0.001 0.000 0.274 89 E C -2.288 174.371 176.600 0.097 0.000 0.896 89 E CA -1.620 54.842 56.400 0.104 0.000 0.788 89 E CB 2.644 32.440 29.700 0.160 0.000 1.244 89 E HN 0.264 nan 8.360 nan 0.000 0.408 90 P HA -0.068 nan 4.420 nan 0.000 0.219 90 P C 0.352 177.682 177.300 0.050 0.000 1.150 90 P CA 0.325 63.459 63.100 0.056 0.000 0.814 90 P CB 0.343 32.062 31.700 0.032 0.000 0.787 91 S N -0.366 115.365 115.700 0.051 0.000 2.455 91 S HA 0.381 4.852 4.470 0.001 0.000 0.278 91 S C 1.458 176.088 174.600 0.049 0.000 1.216 91 S CA -0.102 58.133 58.200 0.060 0.000 1.055 91 S CB 0.125 63.372 63.200 0.078 0.000 0.939 91 S HN 0.139 nan 8.310 nan 0.000 0.494 92 A N 4.351 127.190 122.820 0.031 0.000 2.019 92 A HA -0.048 4.273 4.320 0.001 0.000 0.219 92 A C 2.004 179.583 177.584 -0.008 0.000 1.164 92 A CA 1.532 53.570 52.037 0.002 0.000 0.644 92 A CB -0.574 18.422 19.000 -0.007 0.000 0.805 92 A HN 0.942 nan 8.150 nan 0.000 0.449 93 E N -0.769 119.447 120.200 0.026 0.000 2.047 93 E HA -0.195 4.155 4.350 0.001 0.000 0.191 93 E C 2.119 178.740 176.600 0.036 0.000 0.987 93 E CA 1.003 57.425 56.400 0.036 0.000 0.799 93 E CB -0.071 29.688 29.700 0.098 0.000 0.752 93 E HN 0.533 nan 8.360 nan 0.000 0.449 94 Q N 0.379 120.216 119.800 0.061 0.000 2.084 94 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 94 Q C 2.360 178.393 176.000 0.056 0.000 0.978 94 Q CA 1.032 56.882 55.803 0.078 0.000 0.844 94 Q CB -0.260 28.541 28.738 0.104 0.000 0.898 94 Q HN 0.444 nan 8.270 nan 0.000 0.426 95 I N 0.705 121.270 120.570 -0.009 0.000 2.151 95 I HA -0.317 3.853 4.170 0.001 0.000 0.243 95 I C 2.331 178.249 176.117 -0.331 0.000 1.080 95 I CA 1.226 62.404 61.300 -0.203 0.000 1.339 95 I CB -0.448 37.435 38.000 -0.196 0.000 1.039 95 I HN 0.090 nan 8.210 nan 0.000 0.409 96 A N 0.666 123.368 122.820 -0.196 0.000 1.908 96 A HA -0.238 4.083 4.320 0.001 0.000 0.218 96 A C 2.312 179.810 177.584 -0.143 0.000 1.181 96 A CA 1.741 53.666 52.037 -0.186 0.000 0.627 96 A CB -0.439 18.498 19.000 -0.105 0.000 0.818 96 A HN 0.356 nan 8.150 nan 0.000 0.445 97 K N -1.899 118.462 120.400 -0.064 0.000 2.025 97 K HA -0.124 4.197 4.320 0.001 0.000 0.207 97 K C 2.021 178.622 176.600 0.002 0.000 1.049 97 K CA 1.478 57.751 56.287 -0.023 0.000 0.933 97 K CB -0.387 32.123 32.500 0.016 0.000 0.714 97 K HN 0.508 nan 8.250 nan 0.000 0.438 98 Y N 2.600 122.822 120.300 -0.131 0.000 2.128 98 Y HA -0.251 4.300 4.550 0.001 0.000 0.284 98 Y C 1.846 177.628 175.900 -0.195 0.000 1.154 98 Y CA 1.496 59.552 58.100 -0.074 0.000 1.149 98 Y CB -0.115 38.381 38.460 0.060 0.000 0.976 98 Y HN -0.060 nan 8.280 nan 0.000 0.505 99 K N -0.078 120.161 120.400 -0.268 0.000 2.032 99 K HA -0.213 4.108 4.320 0.001 0.000 0.209 99 K C 2.014 178.521 176.600 -0.156 0.000 1.048 99 K CA 1.967 57.993 56.287 -0.435 0.000 0.927 99 K CB -0.246 31.855 32.500 -0.665 0.000 0.712 99 K HN 0.437 nan 8.250 nan 0.000 0.441 100 E N 0.732 120.862 120.200 -0.117 0.000 2.110 100 E HA -0.211 4.140 4.350 0.001 0.000 0.193 100 E C 2.002 178.582 176.600 -0.033 0.000 0.988 100 E CA 0.861 57.223 56.400 -0.064 0.000 0.804 100 E CB -0.089 29.578 29.700 -0.055 0.000 0.745 100 E HN 0.116 nan 8.360 nan 0.000 0.458 101 L N 0.718 121.929 121.223 -0.021 0.000 1.994 101 L HA -0.165 4.176 4.340 0.001 0.000 0.208 101 L C 2.248 179.118 176.870 -0.001 0.000 1.071 101 L CA 1.446 56.277 54.840 -0.015 0.000 0.745 101 L CB -0.473 41.561 42.059 -0.041 0.000 0.892 101 L HN -0.063 nan 8.230 nan 0.000 0.431 102 V N 0.360 120.276 119.914 0.004 0.000 2.324 102 V HA -0.340 3.780 4.120 0.001 0.000 0.250 102 V C 2.817 178.913 176.094 0.002 0.000 1.060 102 V CA 1.788 64.059 62.300 -0.048 0.000 1.042 102 V CB -1.451 30.241 31.823 -0.218 0.000 0.650 102 V HN 0.643 nan 8.190 nan 0.000 0.450 103 A N -0.152 122.668 122.820 0.000 0.000 1.972 103 A HA -0.149 4.172 4.320 0.001 0.000 0.219 103 A C 2.322 179.920 177.584 0.023 0.000 1.169 103 A CA 2.183 54.230 52.037 0.018 0.000 0.635 103 A CB -0.508 18.492 19.000 -0.001 0.000 0.810 103 A HN 0.575 nan 8.150 nan 0.000 0.446 104 K N -0.536 119.873 120.400 0.015 0.000 2.393 104 K HA 0.244 4.564 4.320 0.001 0.000 0.193 104 K C 0.694 177.311 176.600 0.029 0.000 1.026 104 K CA 0.980 57.277 56.287 0.017 0.000 1.064 104 K CB -0.765 31.738 32.500 0.005 0.000 0.833 104 K HN 0.405 nan 8.250 nan 0.000 0.521 105 T N 1.649 116.229 114.554 0.043 0.000 2.806 105 T HA 0.550 4.901 4.350 0.001 0.000 0.290 105 T C 0.567 175.314 174.700 0.079 0.000 0.966 105 T CA 0.191 62.328 62.100 0.062 0.000 1.060 105 T CB 1.252 70.168 68.868 0.081 0.000 0.927 105 T HN 0.575 nan 8.240 nan 0.000 0.485 106 S N 2.363 118.104 115.700 0.069 0.000 2.632 106 S HA 0.487 4.958 4.470 0.001 0.000 0.267 106 S C 0.870 175.521 174.600 0.085 0.000 1.276 106 S CA -0.810 57.432 58.200 0.070 0.000 0.998 106 S CB 0.110 63.340 63.200 0.051 0.000 0.953 106 S HN 0.725 nan 8.310 nan 0.000 0.547 107 N N -0.470 118.279 118.700 0.081 0.000 2.756 107 N HA -0.112 4.629 4.740 0.001 0.000 0.248 107 N C -0.325 175.252 175.510 0.113 0.000 1.062 107 N CA 0.643 53.743 53.050 0.082 0.000 0.696 107 N CB -1.335 37.192 38.487 0.067 0.000 0.946 107 N HN 0.677 nan 8.380 nan 0.000 0.548 108 L N -0.432 120.876 121.223 0.141 0.000 3.229 108 L HA 0.144 4.484 4.340 0.001 0.000 0.286 108 L C 1.343 178.314 176.870 0.168 0.000 1.239 108 L CA -0.249 54.711 54.840 0.201 0.000 1.035 108 L CB 0.439 42.699 42.059 0.335 0.000 1.408 108 L HN -0.089 nan 8.230 nan 0.000 0.593 109 E N 0.670 120.938 120.200 0.114 0.000 2.085 109 E HA -0.185 4.166 4.350 0.001 0.000 0.194 109 E C 1.304 177.942 176.600 0.063 0.000 0.994 109 E CA 1.314 57.767 56.400 0.088 0.000 0.801 109 E CB -0.132 29.607 29.700 0.066 0.000 0.743 109 E HN 0.304 nan 8.360 nan 0.000 0.453 110 N N -0.365 118.364 118.700 0.048 0.000 2.571 110 N HA 0.004 4.745 4.740 0.001 0.000 0.189 110 N C -0.953 174.546 175.510 -0.018 0.000 1.154 110 N CA 0.234 53.296 53.050 0.019 0.000 0.907 110 N CB 0.471 38.972 38.487 0.022 0.000 0.977 110 N HN -0.068 nan 8.380 nan 0.000 0.449 111 V N -0.113 119.786 119.914 -0.026 0.000 2.495 111 V HA 0.665 4.785 4.120 0.001 0.000 0.298 111 V C 0.229 176.203 176.094 -0.201 0.000 1.031 111 V CA -1.145 61.050 62.300 -0.176 0.000 0.871 111 V CB 1.299 32.944 31.823 -0.297 0.000 0.988 111 V HN 0.085 nan 8.190 nan 0.000 0.432 112 K N 3.794 124.032 120.400 -0.271 0.000 2.265 112 K HA 0.791 5.112 4.320 0.001 0.000 0.267 112 K C -1.092 175.308 176.600 -0.334 0.000 0.994 112 K CA -0.386 55.806 56.287 -0.159 0.000 0.860 112 K CB 0.922 33.374 32.500 -0.079 0.000 1.099 112 K HN 0.488 nan 8.250 nan 0.000 0.448 113 F N 0.836 120.679 119.950 -0.178 0.000 2.432 113 F HA 0.739 5.267 4.527 0.001 0.000 0.329 113 F C 0.782 176.212 175.800 -0.616 0.000 1.076 113 F CA -0.784 56.906 58.000 -0.516 0.000 1.018 113 F CB 2.543 41.043 39.000 -0.832 0.000 1.201 113 F HN 0.637 nan 8.300 nan 0.000 0.489 114 A N 2.532 124.960 122.820 -0.654 0.000 2.459 114 A HA 0.605 4.925 4.320 0.001 0.000 0.296 114 A C -1.902 175.239 177.584 -0.738 0.000 1.039 114 A CA -0.627 51.119 52.037 -0.486 0.000 0.698 114 A CB 1.029 19.892 19.000 -0.228 0.000 1.261 114 A HN 0.735 nan 8.150 nan 0.000 0.405 115 W N 2.430 123.547 121.300 -0.304 0.000 2.587 115 W HA 0.433 5.094 4.660 0.001 0.000 0.324 115 W C -0.686 175.598 176.519 -0.391 0.000 1.040 115 W CA -0.282 56.883 57.345 -0.301 0.000 1.222 115 W CB 1.469 30.807 29.460 -0.204 0.000 1.381 115 W HN 0.647 nan 8.180 nan 0.000 0.483 116 H N 2.230 121.407 119.070 0.178 0.000 2.638 116 H HA 0.122 4.678 4.556 0.001 0.000 0.317 116 H C -0.136 175.275 175.328 0.138 0.000 1.006 116 H CA -0.590 55.552 56.048 0.156 0.000 1.222 116 H CB 1.986 31.843 29.762 0.159 0.000 1.419 116 H HN 0.206 nan 8.280 nan 0.000 0.489 117 K N 4.646 125.171 120.400 0.208 0.000 2.083 117 K HA 0.058 4.379 4.320 0.001 0.000 0.246 117 K C -0.286 176.396 176.600 0.136 0.000 1.160 117 K CA 0.059 56.431 56.287 0.142 0.000 1.060 117 K CB 0.059 32.616 32.500 0.096 0.000 1.417 117 K HN 0.830 nan 8.250 nan 0.000 0.329 118 E N 0.707 120.990 120.200 0.139 0.000 2.432 118 E HA 0.109 4.460 4.350 0.001 0.000 0.279 118 E C -1.228 175.435 176.600 0.104 0.000 1.099 118 E CA -1.056 55.416 56.400 0.120 0.000 0.859 118 E CB 0.488 30.279 29.700 0.152 0.000 1.402 118 E HN 0.278 nan 8.360 nan 0.000 0.451 119 T N -1.525 113.083 114.554 0.090 0.000 2.918 119 T HA 0.246 4.597 4.350 0.001 0.000 0.283 119 T C 1.329 176.101 174.700 0.120 0.000 1.001 119 T CA 0.009 62.155 62.100 0.077 0.000 1.041 119 T CB 1.339 70.241 68.868 0.057 0.000 1.028 119 T HN 0.676 nan 8.240 nan 0.000 0.511 120 S N 0.825 116.590 115.700 0.108 0.000 2.400 120 S HA -0.179 4.292 4.470 0.001 0.000 0.232 120 S C 2.202 176.973 174.600 0.285 0.000 1.025 120 S CA 1.441 59.771 58.200 0.216 0.000 0.993 120 S CB -1.078 62.200 63.200 0.131 0.000 0.808 120 S HN 0.772 nan 8.310 nan 0.000 0.478 121 S N 1.711 117.497 115.700 0.143 0.000 2.345 121 S HA -0.131 4.339 4.470 0.001 0.000 0.220 121 S C 1.898 176.504 174.600 0.010 0.000 1.031 121 S CA 1.395 59.627 58.200 0.053 0.000 0.996 121 S CB -0.575 62.640 63.200 0.025 0.000 0.882 121 S HN 0.723 nan 8.310 nan 0.000 0.445 122 E N -0.563 119.665 120.200 0.046 0.000 2.077 122 E HA -0.172 4.178 4.350 0.001 0.000 0.193 122 E C 1.864 178.479 176.600 0.024 0.000 0.989 122 E CA 1.531 57.945 56.400 0.024 0.000 0.800 122 E CB -0.357 29.373 29.700 0.051 0.000 0.746 122 E HN 0.723 nan 8.360 nan 0.000 0.452 123 Y N 1.796 122.089 120.300 -0.010 0.000 2.165 123 Y HA -0.335 4.216 4.550 0.001 0.000 0.286 123 Y C 2.471 178.328 175.900 -0.072 0.000 1.155 123 Y CA 2.232 60.328 58.100 -0.008 0.000 1.164 123 Y CB -0.172 38.332 38.460 0.073 0.000 0.978 123 Y HN 0.015 nan 8.280 nan 0.000 0.513 124 Q N -0.423 119.311 119.800 -0.109 0.000 2.030 124 Q HA -0.212 4.129 4.340 0.001 0.000 0.204 124 Q C 2.362 178.014 176.000 -0.580 0.000 0.986 124 Q CA 2.479 57.890 55.803 -0.654 0.000 0.843 124 Q CB -0.280 27.968 28.738 -0.817 0.000 0.904 124 Q HN 0.509 nan 8.270 nan 0.000 0.420 125 S N 0.348 115.840 115.700 -0.347 0.000 2.359 125 S HA -0.215 4.255 4.470 0.001 0.000 0.224 125 S C 1.824 176.297 174.600 -0.212 0.000 1.035 125 S CA 1.536 59.588 58.200 -0.247 0.000 1.018 125 S CB -0.376 62.733 63.200 -0.151 0.000 0.876 125 S HN 0.374 nan 8.310 nan 0.000 0.448 126 R N 0.457 120.832 120.500 -0.210 0.000 2.096 126 R HA -0.018 4.323 4.340 0.001 0.000 0.235 126 R C 2.160 178.333 176.300 -0.213 0.000 1.127 126 R CA 1.309 57.297 56.100 -0.186 0.000 0.968 126 R CB -0.174 30.019 30.300 -0.179 0.000 0.861 126 R HN 0.290 nan 8.270 nan 0.000 0.440 127 M N 0.247 119.663 119.600 -0.306 0.000 2.200 127 M HA -0.096 4.385 4.480 0.001 0.000 0.265 127 M C 2.133 178.384 176.300 -0.082 0.000 1.066 127 M CA 1.258 56.436 55.300 -0.203 0.000 1.127 127 M CB -0.614 31.884 32.600 -0.169 0.000 1.379 127 M HN 0.222 nan 8.290 nan 0.000 0.420 128 L N -0.207 120.946 121.223 -0.117 0.000 2.353 128 L HA -0.188 4.153 4.340 0.001 0.000 0.220 128 L C 2.027 178.864 176.870 -0.055 0.000 1.133 128 L CA 0.903 55.704 54.840 -0.066 0.000 0.798 128 L CB -0.519 41.460 42.059 -0.134 0.000 0.922 128 L HN 0.405 nan 8.230 nan 0.000 0.445 129 E N -0.619 119.538 120.200 -0.071 0.000 2.170 129 E HA -0.022 4.329 4.350 0.001 0.000 0.191 129 E C 0.520 177.098 176.600 -0.038 0.000 0.981 129 E CA 0.002 56.370 56.400 -0.052 0.000 0.830 129 E CB 0.286 29.951 29.700 -0.057 0.000 0.775 129 E HN 0.230 nan 8.360 nan 0.000 0.470 130 K N 0.978 121.354 120.400 -0.040 0.000 2.402 130 K HA -0.068 4.253 4.320 0.001 0.000 0.265 130 K C 1.295 177.884 176.600 -0.019 0.000 0.978 130 K CA 0.604 56.874 56.287 -0.028 0.000 0.913 130 K CB 0.055 32.538 32.500 -0.029 0.000 0.954 130 K HN 0.035 nan 8.250 nan 0.000 0.511 131 K N 0.931 121.321 120.400 -0.016 0.000 2.209 131 K HA -0.162 4.158 4.320 0.001 0.000 0.204 131 K C 0.859 177.451 176.600 -0.013 0.000 1.048 131 K CA 2.141 58.420 56.287 -0.014 0.000 0.940 131 K CB -0.133 32.358 32.500 -0.014 0.000 0.729 131 K HN 0.686 nan 8.250 nan 0.000 0.451 132 E N -2.163 118.029 120.200 -0.013 0.000 2.401 132 E HA 0.492 4.843 4.350 0.001 0.000 0.280 132 E C -1.723 174.871 176.600 -0.010 0.000 1.039 132 E CA -0.587 55.806 56.400 -0.013 0.000 0.814 132 E CB 1.197 30.885 29.700 -0.020 0.000 1.275 132 E HN 0.147 nan 8.360 nan 0.000 0.448 133 L N 3.525 124.743 121.223 -0.008 0.000 2.331 133 L HA 0.337 4.677 4.340 0.001 0.000 0.278 133 L C 0.458 177.313 176.870 -0.025 0.000 1.106 133 L CA -0.460 54.379 54.840 -0.002 0.000 0.824 133 L CB 0.873 42.923 42.059 -0.015 0.000 1.142 133 L HN 0.546 nan 8.230 nan 0.000 0.443 134 Q N 3.292 123.086 119.800 -0.011 0.000 2.259 134 Q HA 0.405 4.745 4.340 0.001 0.000 0.246 134 Q C -1.097 174.827 176.000 -0.128 0.000 0.920 134 Q CA -0.971 54.773 55.803 -0.098 0.000 0.895 134 Q CB 1.744 30.402 28.738 -0.133 0.000 1.220 134 Q HN 0.321 nan 8.270 nan 0.000 0.439 135 K N 1.925 122.182 120.400 -0.237 0.000 2.095 135 K HA 0.405 4.726 4.320 0.001 0.000 0.252 135 K C -1.067 175.275 176.600 -0.430 0.000 0.977 135 K CA -0.245 55.932 56.287 -0.184 0.000 0.900 135 K CB 0.891 33.318 32.500 -0.122 0.000 1.060 135 K HN 0.668 nan 8.250 nan 0.000 0.449 136 W N -0.079 121.201 121.300 -0.034 0.000 2.864 136 W HA 0.306 4.966 4.660 0.001 0.000 0.343 136 W C 0.714 177.233 176.519 -0.000 0.000 1.109 136 W CA -0.592 56.745 57.345 -0.013 0.000 1.192 136 W CB 1.192 30.646 29.460 -0.009 0.000 1.426 136 W HN 0.529 nan 8.180 nan 0.000 0.529 137 D N 0.514 121.061 120.400 0.246 0.000 2.301 137 D HA 0.056 4.697 4.640 0.001 0.000 0.206 137 D C -0.476 176.018 176.300 0.323 0.000 0.979 137 D CA 0.950 55.060 54.000 0.184 0.000 0.874 137 D CB 0.766 41.613 40.800 0.078 0.000 0.968 137 D HN 0.036 nan 8.370 nan 0.000 0.510 138 F N 1.072 121.117 119.950 0.159 0.000 2.605 138 F HA 0.412 4.939 4.527 0.001 0.000 0.320 138 F C -1.793 174.062 175.800 0.091 0.000 1.159 138 F CA -0.987 57.095 58.000 0.137 0.000 0.999 138 F CB 1.245 40.333 39.000 0.146 0.000 1.258 138 F HN -0.334 nan 8.300 nan 0.000 0.464 139 I N 5.853 126.110 120.570 -0.523 0.000 2.498 139 I HA 0.394 4.564 4.170 0.001 0.000 0.290 139 I C -1.360 174.304 176.117 -0.753 0.000 1.032 139 I CA -0.797 60.149 61.300 -0.589 0.000 1.073 139 I CB 2.193 39.985 38.000 -0.347 0.000 1.251 139 I HN 0.690 nan 8.210 nan 0.000 0.426 140 H N 4.167 122.869 119.070 -0.614 0.000 2.717 140 H HA 0.730 5.287 4.556 0.001 0.000 0.366 140 H C -1.338 173.795 175.328 -0.326 0.000 1.132 140 H CA -1.308 54.465 56.048 -0.457 0.000 1.180 140 H CB 1.515 31.073 29.762 -0.340 0.000 1.678 140 H HN 0.434 nan 8.280 nan 0.000 0.537 141 M N 4.028 123.552 119.600 -0.125 0.000 1.998 141 M HA 0.349 4.830 4.480 0.001 0.000 0.289 141 M C -1.235 175.004 176.300 -0.102 0.000 0.886 141 M CA -0.203 54.998 55.300 -0.164 0.000 0.853 141 M CB 1.017 33.466 32.600 -0.251 0.000 1.462 141 M HN 0.502 nan 8.290 nan 0.000 0.375 142 I N 3.701 124.260 120.570 -0.018 0.000 2.312 142 I HA 0.131 4.302 4.170 0.001 0.000 0.291 142 I C 0.462 176.576 176.117 -0.005 0.000 1.031 142 I CA -0.407 60.878 61.300 -0.024 0.000 1.293 142 I CB 0.807 38.827 38.000 0.033 0.000 1.403 142 I HN 0.656 nan 8.210 nan 0.000 0.484 143 Q N 6.045 125.819 119.800 -0.043 0.000 2.439 143 Q HA -0.225 4.116 4.340 0.001 0.000 0.325 143 Q C 0.203 176.286 176.000 0.138 0.000 1.372 143 Q CA 0.959 56.812 55.803 0.082 0.000 0.909 143 Q CB -0.952 27.906 28.738 0.199 0.000 1.167 143 Q HN 0.918 nan 8.270 nan 0.000 0.418 144 M N -4.878 114.681 119.600 -0.067 0.000 2.204 144 M HA 0.245 4.726 4.480 0.001 0.000 0.407 144 M C 0.675 176.893 176.300 -0.137 0.000 0.920 144 M CA 0.418 55.764 55.300 0.076 0.000 1.037 144 M CB -0.041 32.614 32.600 0.092 0.000 2.010 144 M HN 0.068 nan 8.290 nan 0.000 0.674 145 L N 0.028 120.997 121.223 -0.423 0.000 2.362 145 L HA -0.034 4.306 4.340 0.001 0.000 0.219 145 L C 1.599 178.191 176.870 -0.462 0.000 1.134 145 L CA 1.201 55.801 54.840 -0.400 0.000 0.807 145 L CB -0.657 41.147 42.059 -0.426 0.000 0.927 145 L HN 0.358 nan 8.230 nan 0.000 0.447 146 Y N -1.573 118.424 120.300 -0.506 0.000 2.333 146 Y HA -0.220 4.331 4.550 0.001 0.000 0.290 146 Y C 1.463 176.841 175.900 -0.870 0.000 1.144 146 Y CA 0.927 58.535 58.100 -0.820 0.000 1.228 146 Y CB -0.669 37.035 38.460 -1.259 0.000 0.985 146 Y HN 0.150 nan 8.280 nan 0.000 0.542 147 Y N -1.279 119.002 120.300 -0.031 0.000 2.625 147 Y HA 0.388 4.938 4.550 0.001 0.000 0.285 147 Y C 0.102 175.966 175.900 -0.060 0.000 1.168 147 Y CA -1.005 57.059 58.100 -0.059 0.000 1.250 147 Y CB -0.251 38.181 38.460 -0.047 0.000 1.130 147 Y HN -0.280 nan 8.280 nan 0.000 0.526 148 V N 0.524 120.423 119.914 -0.025 0.000 2.472 148 V HA 0.419 4.540 4.120 0.001 0.000 0.290 148 V C 0.992 177.071 176.094 -0.026 0.000 1.037 148 V CA -0.166 62.127 62.300 -0.012 0.000 0.908 148 V CB 1.292 33.096 31.823 -0.032 0.000 0.985 148 V HN 0.352 nan 8.190 nan 0.000 0.454 149 K N 2.545 122.942 120.400 -0.006 0.000 1.984 149 K HA -0.056 4.264 4.320 0.001 0.000 0.209 149 K C 0.884 177.473 176.600 -0.017 0.000 1.046 149 K CA 1.694 57.974 56.287 -0.012 0.000 0.934 149 K CB -0.131 32.365 32.500 -0.006 0.000 0.717 149 K HN 0.712 nan 8.250 nan 0.000 0.438 150 D N -0.133 120.262 120.400 -0.008 0.000 2.477 150 D HA 0.344 4.984 4.640 0.001 0.000 0.239 150 D C 0.757 177.058 176.300 0.003 0.000 1.102 150 D CA -0.378 53.618 54.000 -0.006 0.000 0.901 150 D CB 0.492 41.289 40.800 -0.005 0.000 1.026 150 D HN 0.296 nan 8.370 nan 0.000 0.515 151 I N 3.501 124.062 120.570 -0.016 0.000 2.202 151 I HA -0.132 4.039 4.170 0.001 0.000 0.242 151 I C -0.742 175.377 176.117 0.004 0.000 1.091 151 I CA 0.733 62.021 61.300 -0.021 0.000 1.368 151 I CB -0.936 37.027 38.000 -0.062 0.000 1.058 151 I HN 0.291 nan 8.210 nan 0.000 0.410 152 P HA -0.122 nan 4.420 nan 0.000 0.218 152 P C 1.395 178.719 177.300 0.040 0.000 1.149 152 P CA 1.526 64.632 63.100 0.010 0.000 0.817 152 P CB 0.018 31.718 31.700 0.001 0.000 0.785 153 A N -1.187 121.658 122.820 0.042 0.000 1.968 153 A HA -0.108 4.212 4.320 0.001 0.000 0.217 153 A C 2.144 179.800 177.584 0.120 0.000 1.169 153 A CA 1.934 54.006 52.037 0.059 0.000 0.638 153 A CB -1.685 17.327 19.000 0.019 0.000 0.812 153 A HN 0.131 nan 8.150 nan 0.000 0.446 154 T N 0.492 115.131 114.554 0.142 0.000 2.770 154 T HA -0.023 4.328 4.350 0.001 0.000 0.263 154 T C 1.833 176.746 174.700 0.355 0.000 1.039 154 T CA 1.327 63.600 62.100 0.289 0.000 1.142 154 T CB -0.349 68.658 68.868 0.231 0.000 0.868 154 T HN 0.366 nan 8.240 nan 0.000 0.435 155 L N 0.729 122.066 121.223 0.191 0.000 2.017 155 L HA -0.106 4.234 4.340 0.001 0.000 0.208 155 L C 2.713 179.691 176.870 0.180 0.000 1.073 155 L CA 1.487 56.420 54.840 0.154 0.000 0.745 155 L CB -0.508 41.580 42.059 0.048 0.000 0.894 155 L HN 0.197 nan 8.230 nan 0.000 0.432 156 K N -0.196 120.289 120.400 0.141 0.000 2.057 156 K HA -0.224 4.097 4.320 0.001 0.000 0.207 156 K C 2.201 178.899 176.600 0.164 0.000 1.049 156 K CA 1.488 57.856 56.287 0.134 0.000 0.931 156 K CB -0.157 32.398 32.500 0.092 0.000 0.714 156 K HN 0.078 nan 8.250 nan 0.000 0.440 157 F N 0.564 120.513 119.950 -0.001 0.000 2.084 157 F HA -0.133 4.394 4.527 0.001 0.000 0.296 157 F C 1.572 177.258 175.800 -0.190 0.000 1.111 157 F CA 1.433 59.349 58.000 -0.141 0.000 1.224 157 F CB -0.404 38.414 39.000 -0.303 0.000 0.991 157 F HN -0.050 nan 8.300 nan 0.000 0.471 158 F N -0.163 119.755 119.950 -0.053 0.000 2.293 158 F HA -0.168 4.359 4.527 0.001 0.000 0.300 158 F C 2.824 178.534 175.800 -0.149 0.000 1.086 158 F CA 1.689 59.580 58.000 -0.182 0.000 1.375 158 F CB -1.098 37.866 39.000 -0.059 0.000 1.045 158 F HN 0.227 nan 8.300 nan 0.000 0.516 159 H N -0.063 119.026 119.070 0.031 0.000 2.423 159 H HA -0.111 4.445 4.556 0.001 0.000 0.297 159 H C 2.185 177.492 175.328 -0.035 0.000 1.075 159 H CA 1.650 57.711 56.048 0.022 0.000 1.342 159 H CB -0.124 29.662 29.762 0.040 0.000 1.395 159 H HN 0.308 nan 8.280 nan 0.000 0.530 160 S N 0.351 115.955 115.700 -0.159 0.000 2.515 160 S HA 0.002 4.472 4.470 0.001 0.000 0.231 160 S C 2.035 176.472 174.600 -0.272 0.000 0.987 160 S CA 0.357 58.434 58.200 -0.204 0.000 0.936 160 S CB -0.463 62.661 63.200 -0.127 0.000 0.766 160 S HN 0.440 nan 8.310 nan 0.000 0.528 161 L N 0.603 121.648 121.223 -0.297 0.000 2.592 161 L HA 0.357 4.698 4.340 0.001 0.000 0.227 161 L C 0.336 177.207 176.870 0.003 0.000 1.127 161 L CA -0.005 54.755 54.840 -0.134 0.000 0.884 161 L CB -0.277 41.736 42.059 -0.077 0.000 1.065 161 L HN 0.290 nan 8.230 nan 0.000 0.457 162 L N 0.608 121.768 121.223 -0.105 0.000 2.360 162 L HA 0.209 4.550 4.340 0.001 0.000 0.276 162 L C 1.118 177.955 176.870 -0.056 0.000 1.121 162 L CA -0.298 54.508 54.840 -0.056 0.000 0.845 162 L CB 0.760 42.736 42.059 -0.138 0.000 1.143 162 L HN 0.016 nan 8.230 nan 0.000 0.452 163 G N 2.114 110.914 108.800 -0.001 0.000 2.508 163 G HA2 0.227 4.187 3.960 0.001 0.000 0.278 163 G HA3 0.227 4.187 3.960 0.001 0.000 0.278 163 G C -0.261 174.635 174.900 -0.007 0.000 1.389 163 G CA -0.488 44.600 45.100 -0.020 0.000 1.050 163 G HN 0.510 nan 8.290 nan 0.000 0.522 164 T N 1.639 116.189 114.554 -0.008 0.000 2.867 164 T HA 0.118 4.469 4.350 0.001 0.000 0.297 164 T C 0.567 175.280 174.700 0.023 0.000 0.989 164 T CA 0.484 62.588 62.100 0.006 0.000 1.159 164 T CB 0.213 69.081 68.868 -0.001 0.000 0.928 164 T HN 0.621 nan 8.240 nan 0.000 0.538 165 N N -0.836 117.888 118.700 0.041 0.000 2.828 165 N HA -0.182 4.559 4.740 0.001 0.000 0.248 165 N C 0.238 175.798 175.510 0.083 0.000 1.044 165 N CA 0.976 54.063 53.050 0.060 0.000 0.851 165 N CB -1.496 37.023 38.487 0.052 0.000 1.136 165 N HN 0.857 nan 8.380 nan 0.000 0.572 166 A N 0.138 123.007 122.820 0.082 0.000 2.366 166 A HA 0.569 4.890 4.320 0.001 0.000 0.249 166 A C 0.581 178.269 177.584 0.172 0.000 1.084 166 A CA 0.447 52.560 52.037 0.126 0.000 0.794 166 A CB 0.732 19.793 19.000 0.101 0.000 1.034 166 A HN 0.174 nan 8.150 nan 0.000 0.491 167 K N -0.400 120.163 120.400 0.272 0.000 2.477 167 K HA 0.630 4.950 4.320 0.001 0.000 0.255 167 K C -1.114 175.639 176.600 0.255 0.000 0.952 167 K CA -0.229 56.250 56.287 0.321 0.000 0.826 167 K CB 1.805 34.562 32.500 0.430 0.000 1.331 167 K HN 0.736 nan 8.250 nan 0.000 0.437 168 M N 4.451 124.150 119.600 0.165 0.000 2.197 168 M HA 0.472 4.952 4.480 0.001 0.000 0.301 168 M C -1.784 174.540 176.300 0.041 0.000 0.987 168 M CA -1.174 54.119 55.300 -0.011 0.000 0.921 168 M CB 1.178 33.795 32.600 0.029 0.000 1.569 168 M HN 0.572 nan 8.290 nan 0.000 0.431 169 L N 6.766 127.939 121.223 -0.083 0.000 2.307 169 L HA 0.731 5.072 4.340 0.001 0.000 0.284 169 L C -1.735 175.121 176.870 -0.024 0.000 1.023 169 L CA -0.180 54.700 54.840 0.068 0.000 0.810 169 L CB 1.411 43.614 42.059 0.239 0.000 1.231 169 L HN 0.782 nan 8.230 nan 0.000 0.423 170 I N 5.903 126.459 120.570 -0.024 0.000 2.509 170 I HA 0.477 4.648 4.170 0.001 0.000 0.293 170 I C -0.779 175.236 176.117 -0.170 0.000 1.020 170 I CA -0.507 60.728 61.300 -0.109 0.000 1.088 170 I CB 2.061 39.987 38.000 -0.122 0.000 1.267 170 I HN 0.511 nan 8.210 nan 0.000 0.430 171 I N 6.664 127.089 120.570 -0.241 0.000 2.533 171 I HA 0.607 4.778 4.170 0.001 0.000 0.290 171 I C -0.700 175.234 176.117 -0.306 0.000 1.056 171 I CA -0.764 60.308 61.300 -0.381 0.000 1.057 171 I CB 2.073 39.791 38.000 -0.470 0.000 1.240 171 I HN 0.335 nan 8.210 nan 0.000 0.423 172 V N 3.460 123.203 119.914 -0.283 0.000 3.226 172 V HA 0.594 4.715 4.120 0.001 0.000 0.304 172 V C -0.326 175.729 176.094 -0.065 0.000 1.336 172 V CA -1.009 61.184 62.300 -0.178 0.000 1.066 172 V CB 1.557 33.203 31.823 -0.295 0.000 1.087 172 V HN 0.487 nan 8.190 nan 0.000 0.451 173 V N -0.551 119.411 119.914 0.080 0.000 2.811 173 V HA 0.624 4.745 4.120 0.001 0.000 0.302 173 V C 0.725 176.856 176.094 0.061 0.000 1.063 173 V CA 0.682 63.016 62.300 0.056 0.000 1.088 173 V CB 0.937 32.747 31.823 -0.021 0.000 0.982 173 V HN 1.502 nan 8.190 nan 0.000 0.485 174 S N 2.877 118.617 115.700 0.068 0.000 2.603 174 S HA 0.456 4.927 4.470 0.001 0.000 0.268 174 S C 1.416 176.050 174.600 0.057 0.000 1.317 174 S CA 0.093 58.328 58.200 0.058 0.000 1.012 174 S CB 0.950 64.190 63.200 0.066 0.000 0.926 174 S HN 1.454 nan 8.310 nan 0.000 0.539 175 G N 0.877 109.707 108.800 0.049 0.000 2.598 175 G HA2 -0.059 3.902 3.960 0.001 0.000 0.215 175 G HA3 -0.059 3.902 3.960 0.001 0.000 0.215 175 G C 1.161 176.067 174.900 0.010 0.000 1.131 175 G CA 0.649 45.776 45.100 0.045 0.000 0.785 175 G HN 0.910 nan 8.290 nan 0.000 0.539 176 S N 0.019 115.720 115.700 0.001 0.000 2.557 176 S HA 0.276 4.747 4.470 0.001 0.000 0.223 176 S C 1.146 175.700 174.600 -0.075 0.000 0.969 176 S CA 0.303 58.483 58.200 -0.034 0.000 0.927 176 S CB -0.015 63.176 63.200 -0.015 0.000 0.806 176 S HN 0.387 nan 8.310 nan 0.000 0.489 177 S N 0.405 116.070 115.700 -0.059 0.000 2.645 177 S HA 0.604 5.074 4.470 0.001 0.000 0.266 177 S C 1.407 175.840 174.600 -0.278 0.000 1.258 177 S CA -0.092 58.044 58.200 -0.107 0.000 0.990 177 S CB 0.640 63.889 63.200 0.081 0.000 0.967 177 S HN 0.306 nan 8.310 nan 0.000 0.556 178 G N -0.519 107.929 108.800 -0.585 0.000 2.484 178 G HA2 -0.065 3.896 3.960 0.001 0.000 0.218 178 G HA3 -0.065 3.896 3.960 0.001 0.000 0.218 178 G C 0.790 175.408 174.900 -0.470 0.000 1.130 178 G CA 0.021 44.599 45.100 -0.869 0.000 0.784 178 G HN 0.840 nan 8.290 nan 0.000 0.543 179 W N 0.701 121.790 121.300 -0.353 0.000 2.358 179 W HA 0.046 4.706 4.660 0.001 0.000 0.303 179 W C 2.165 178.105 176.519 -0.964 0.000 1.208 179 W CA 0.929 57.864 57.345 -0.683 0.000 1.274 179 W CB -0.195 28.711 29.460 -0.923 0.000 1.138 179 W HN 0.301 nan 8.180 nan 0.000 0.515 180 D N 0.298 120.523 120.400 -0.292 0.000 2.117 180 D HA -0.186 4.455 4.640 0.001 0.000 0.197 180 D C 1.907 178.213 176.300 0.011 0.000 0.987 180 D CA 1.514 55.474 54.000 -0.068 0.000 0.829 180 D CB 0.082 40.882 40.800 0.001 0.000 0.961 180 D HN -0.168 nan 8.370 nan 0.000 0.460 181 K N -0.106 120.235 120.400 -0.097 0.000 2.002 181 K HA -0.061 4.259 4.320 0.001 0.000 0.209 181 K C 1.948 178.715 176.600 0.278 0.000 1.048 181 K CA 0.831 57.050 56.287 -0.112 0.000 0.930 181 K CB -0.701 31.396 32.500 -0.672 0.000 0.714 181 K HN 0.169 nan 8.250 nan 0.000 0.438 182 L N -0.262 121.237 121.223 0.461 0.000 2.079 182 L HA -0.165 4.176 4.340 0.001 0.000 0.210 182 L C 1.463 178.664 176.870 0.552 0.000 1.081 182 L CA 1.714 56.926 54.840 0.621 0.000 0.752 182 L CB -0.379 41.873 42.059 0.323 0.000 0.896 182 L HN 0.299 nan 8.230 nan 0.000 0.433 183 W N -0.099 121.394 121.300 0.322 0.000 2.576 183 W HA 0.055 4.715 4.660 0.001 0.000 0.270 183 W C 2.421 179.045 176.519 0.175 0.000 1.255 183 W CA 0.434 57.897 57.345 0.197 0.000 1.314 183 W CB -0.651 28.913 29.460 0.173 0.000 1.101 183 W HN 0.216 nan 8.180 nan 0.000 0.595 184 K N 0.472 121.110 120.400 0.397 0.000 2.116 184 K HA -0.098 4.223 4.320 0.001 0.000 0.203 184 K C 1.966 178.691 176.600 0.209 0.000 1.052 184 K CA 1.026 57.464 56.287 0.251 0.000 0.952 184 K CB -0.128 32.479 32.500 0.178 0.000 0.729 184 K HN -0.059 nan 8.250 nan 0.000 0.446 185 K N -0.290 120.273 120.400 0.272 0.000 2.305 185 K HA -0.045 4.275 4.320 0.001 0.000 0.199 185 K C 0.346 176.877 176.600 -0.115 0.000 1.047 185 K CA 0.964 57.316 56.287 0.108 0.000 0.976 185 K CB 0.369 33.006 32.500 0.229 0.000 0.765 185 K HN 0.102 nan 8.250 nan 0.000 0.474 186 Y N -1.362 119.110 120.300 0.288 0.000 2.707 186 Y HA 0.287 4.838 4.550 0.001 0.000 0.249 186 Y C 1.499 177.628 175.900 0.382 0.000 1.166 186 Y CA -0.347 57.951 58.100 0.329 0.000 1.184 186 Y CB 0.731 39.450 38.460 0.433 0.000 1.240 186 Y HN 0.062 nan 8.280 nan 0.000 0.547 187 G N 0.439 109.448 108.800 0.349 0.000 2.446 187 G HA2 -0.358 3.603 3.960 0.001 0.000 0.217 187 G HA3 -0.358 3.603 3.960 0.001 0.000 0.217 187 G C 2.019 177.046 174.900 0.212 0.000 1.168 187 G CA 1.506 46.731 45.100 0.208 0.000 0.771 187 G HN 0.481 nan 8.290 nan 0.000 0.551 188 S N 0.925 116.721 115.700 0.161 0.000 2.368 188 S HA -0.077 4.394 4.470 0.001 0.000 0.225 188 S C 2.230 176.899 174.600 0.115 0.000 1.030 188 S CA 1.377 59.641 58.200 0.107 0.000 0.999 188 S CB -0.349 62.886 63.200 0.059 0.000 0.844 188 S HN 0.241 nan 8.310 nan 0.000 0.459 189 R N -0.231 120.347 120.500 0.131 0.000 2.276 189 R HA -0.044 4.296 4.340 0.001 0.000 0.243 189 R C -0.508 175.646 176.300 -0.243 0.000 1.161 189 R CA 0.604 56.676 56.100 -0.047 0.000 1.007 189 R CB -0.604 29.665 30.300 -0.053 0.000 0.867 189 R HN 0.524 nan 8.270 nan 0.000 0.472 190 F N 0.027 120.006 119.950 0.049 0.000 2.523 190 F HA 0.406 4.934 4.527 0.001 0.000 0.329 190 F C -1.647 174.146 175.800 -0.012 0.000 1.061 190 F CA -3.084 54.929 58.000 0.021 0.000 0.967 190 F CB 0.346 39.333 39.000 -0.021 0.000 1.218 190 F HN -0.229 nan 8.300 nan 0.000 0.480 191 P HA 0.318 nan 4.420 nan 0.000 0.274 191 P C -0.672 176.671 177.300 0.072 0.000 1.256 191 P CA -0.426 62.731 63.100 0.095 0.000 0.795 191 P CB 0.221 31.972 31.700 0.085 0.000 1.038 192 Q N 0.676 120.503 119.800 0.045 0.000 2.395 192 Q HA 0.166 4.507 4.340 0.001 0.000 0.271 192 Q C -0.168 175.859 176.000 0.045 0.000 1.026 192 Q CA 0.366 56.188 55.803 0.032 0.000 0.900 192 Q CB -0.116 28.636 28.738 0.024 0.000 1.266 192 Q HN 0.509 nan 8.270 nan 0.000 0.430 193 D N 0.341 120.773 120.400 0.053 0.000 2.440 193 D HA 0.112 4.752 4.640 0.001 0.000 0.252 193 D C -0.289 176.039 176.300 0.048 0.000 1.180 193 D CA -0.276 53.769 54.000 0.075 0.000 0.894 193 D CB 0.984 41.884 40.800 0.167 0.000 1.111 193 D HN 0.749 nan 8.370 nan 0.000 0.544 194 D N 2.902 123.319 120.400 0.028 0.000 2.363 194 D HA -0.074 4.566 4.640 0.001 0.000 0.220 194 D C 1.260 177.565 176.300 0.007 0.000 0.994 194 D CA 0.097 54.105 54.000 0.013 0.000 0.890 194 D CB 0.435 41.240 40.800 0.008 0.000 0.906 194 D HN 0.408 nan 8.370 nan 0.000 0.530 195 L N -0.470 120.760 121.223 0.011 0.000 2.664 195 L HA 0.287 4.628 4.340 0.001 0.000 0.233 195 L C 0.507 177.398 176.870 0.035 0.000 1.113 195 L CA -0.290 54.559 54.840 0.014 0.000 0.896 195 L CB 0.943 42.994 42.059 -0.012 0.000 1.163 195 L HN 0.095 nan 8.230 nan 0.000 0.497 196 C N 0.472 119.748 119.300 -0.040 0.000 2.811 196 C HA 0.403 4.863 4.460 0.001 0.000 0.352 196 C C -1.042 173.756 174.990 -0.320 0.000 1.098 196 C CA -0.454 58.424 59.018 -0.234 0.000 1.295 196 C CB 1.727 29.255 27.740 -0.355 0.000 1.758 196 C HN 0.278 nan 8.230 nan 0.000 0.488 197 Q N 3.313 122.864 119.800 -0.415 0.000 2.307 197 Q HA 0.365 4.706 4.340 0.001 0.000 0.262 197 Q C -1.561 174.127 176.000 -0.519 0.000 0.961 197 Q CA -0.353 55.275 55.803 -0.290 0.000 0.882 197 Q CB 1.816 30.445 28.738 -0.182 0.000 1.264 197 Q HN 0.750 nan 8.270 nan 0.000 0.446 198 Y N 3.234 123.248 120.300 -0.477 0.000 2.724 198 Y HA 0.211 4.761 4.550 0.001 0.000 0.332 198 Y C 0.069 175.731 175.900 -0.397 0.000 1.276 198 Y CA -0.749 56.802 58.100 -0.915 0.000 1.597 198 Y CB -0.540 37.019 38.460 -1.501 0.000 1.584 198 Y HN 0.444 nan 8.280 nan 0.000 0.478 199 I N -1.235 119.338 120.570 0.005 0.000 2.750 199 I HA 0.917 5.087 4.170 0.001 0.000 0.308 199 I C 0.288 176.613 176.117 0.347 0.000 1.016 199 I CA -0.878 60.518 61.300 0.161 0.000 1.098 199 I CB 1.890 39.887 38.000 -0.004 0.000 1.279 199 I HN 0.212 nan 8.210 nan 0.000 0.454 200 T N -0.916 113.782 114.554 0.241 0.000 2.773 200 T HA 0.403 4.753 4.350 0.001 0.000 0.278 200 T C 0.922 175.654 174.700 0.054 0.000 1.011 200 T CA 0.024 62.237 62.100 0.189 0.000 1.014 200 T CB 0.818 69.803 68.868 0.195 0.000 1.293 200 T HN 0.875 nan 8.240 nan 0.000 0.554 201 S N -0.265 115.451 115.700 0.027 0.000 2.442 201 S HA -0.148 4.323 4.470 0.001 0.000 0.236 201 S C 1.298 175.894 174.600 -0.007 0.000 1.007 201 S CA 1.286 59.477 58.200 -0.016 0.000 0.965 201 S CB -0.843 62.357 63.200 0.000 0.000 0.773 201 S HN 0.689 nan 8.310 nan 0.000 0.504 202 D N 2.037 122.454 120.400 0.028 0.000 2.117 202 D HA -0.097 4.544 4.640 0.001 0.000 0.197 202 D C 1.485 177.794 176.300 0.015 0.000 0.987 202 D CA 1.367 55.385 54.000 0.030 0.000 0.829 202 D CB -0.324 40.507 40.800 0.052 0.000 0.961 202 D HN 0.499 nan 8.370 nan 0.000 0.460 203 D N 0.401 120.812 120.400 0.019 0.000 2.144 203 D HA -0.117 4.524 4.640 0.001 0.000 0.200 203 D C 2.235 178.509 176.300 -0.043 0.000 0.978 203 D CA 0.407 54.408 54.000 0.002 0.000 0.833 203 D CB 0.048 40.857 40.800 0.014 0.000 0.961 203 D HN 0.136 nan 8.370 nan 0.000 0.470 204 L N 1.068 122.246 121.223 -0.076 0.000 2.027 204 L HA -0.130 4.211 4.340 0.001 0.000 0.206 204 L C 2.838 179.592 176.870 -0.194 0.000 1.074 204 L CA 1.651 56.408 54.840 -0.138 0.000 0.745 204 L CB -1.394 40.564 42.059 -0.167 0.000 0.898 204 L HN 0.133 nan 8.230 nan 0.000 0.433 205 T N -3.864 110.584 114.554 -0.176 0.000 2.833 205 T HA -0.237 4.114 4.350 0.001 0.000 0.269 205 T C 1.806 176.467 174.700 -0.064 0.000 1.054 205 T CA 1.260 63.242 62.100 -0.196 0.000 1.135 205 T CB -0.341 68.519 68.868 -0.014 0.000 0.869 205 T HN 0.365 nan 8.240 nan 0.000 0.466 206 Q N 0.456 120.237 119.800 -0.031 0.000 2.046 206 Q HA 0.031 4.371 4.340 0.001 0.000 0.200 206 Q C 2.538 178.529 176.000 -0.015 0.000 0.975 206 Q CA 1.666 57.468 55.803 -0.001 0.000 0.836 206 Q CB -0.335 28.406 28.738 0.004 0.000 0.896 206 Q HN 0.575 nan 8.270 nan 0.000 0.428 207 M N 0.207 119.780 119.600 -0.044 0.000 2.117 207 M HA -0.189 4.291 4.480 0.001 0.000 0.262 207 M C 2.142 178.413 176.300 -0.049 0.000 1.065 207 M CA 1.380 56.654 55.300 -0.044 0.000 1.114 207 M CB -0.311 32.255 32.600 -0.056 0.000 1.361 207 M HN 0.205 nan 8.290 nan 0.000 0.408 208 L N -0.138 121.021 121.223 -0.106 0.000 2.046 208 L HA -0.236 4.105 4.340 0.001 0.000 0.208 208 L C 2.035 178.942 176.870 0.062 0.000 1.077 208 L CA 1.009 55.793 54.840 -0.095 0.000 0.747 208 L CB -0.769 41.044 42.059 -0.410 0.000 0.896 208 L HN 0.259 nan 8.230 nan 0.000 0.432 209 D N 0.065 120.526 120.400 0.101 0.000 2.092 209 D HA -0.177 4.464 4.640 0.001 0.000 0.193 209 D C 1.957 178.293 176.300 0.060 0.000 0.994 209 D CA 1.146 55.221 54.000 0.125 0.000 0.828 209 D CB -0.321 40.543 40.800 0.106 0.000 0.963 209 D HN 0.217 nan 8.370 nan 0.000 0.450 210 N N 0.185 118.905 118.700 0.032 0.000 2.289 210 N HA -0.071 4.669 4.740 0.001 0.000 0.184 210 N C 1.827 177.343 175.510 0.011 0.000 1.016 210 N CA 0.265 53.326 53.050 0.018 0.000 0.872 210 N CB -0.111 38.382 38.487 0.010 0.000 0.973 210 N HN 0.278 nan 8.380 nan 0.000 0.433 211 L N -0.351 120.876 121.223 0.006 0.000 2.418 211 L HA 0.085 4.426 4.340 0.001 0.000 0.218 211 L C 1.093 177.955 176.870 -0.013 0.000 1.125 211 L CA 0.306 55.140 54.840 -0.009 0.000 0.835 211 L CB -0.337 41.707 42.059 -0.025 0.000 0.953 211 L HN 0.190 nan 8.230 nan 0.000 0.454 212 G N 0.906 109.713 108.800 0.012 0.000 2.176 212 G HA2 -0.278 3.683 3.960 0.001 0.000 0.252 212 G HA3 -0.278 3.683 3.960 0.001 0.000 0.252 212 G C 0.087 174.984 174.900 -0.004 0.000 1.024 212 G CA -0.057 45.050 45.100 0.011 0.000 0.755 212 G HN 0.233 nan 8.290 nan 0.000 0.507 213 L N -0.233 120.997 121.223 0.012 0.000 2.334 213 L HA 0.700 5.040 4.340 0.001 0.000 0.277 213 L C 0.984 177.931 176.870 0.128 0.000 1.075 213 L CA -0.383 54.449 54.840 -0.014 0.000 0.804 213 L CB 1.131 43.137 42.059 -0.088 0.000 1.174 213 L HN 0.273 nan 8.230 nan 0.000 0.438 214 K N 3.431 123.878 120.400 0.079 0.000 2.297 214 K HA 0.481 4.802 4.320 0.001 0.000 0.286 214 K C -0.950 175.735 176.600 0.142 0.000 1.053 214 K CA -0.168 56.146 56.287 0.044 0.000 0.940 214 K CB 0.580 33.095 32.500 0.026 0.000 1.019 214 K HN 0.620 nan 8.250 nan 0.000 0.475 215 Y N -1.968 118.353 120.300 0.036 0.000 2.705 215 Y HA 0.766 5.317 4.550 0.001 0.000 0.332 215 Y C -0.351 175.567 175.900 0.029 0.000 1.221 215 Y CA -1.233 56.900 58.100 0.055 0.000 1.059 215 Y CB 1.201 39.690 38.460 0.049 0.000 1.298 215 Y HN 0.679 nan 8.280 nan 0.000 0.459 219 D N 2.661 123.272 120.400 0.351 0.000 2.256 219 D HA 0.739 5.380 4.640 0.001 0.000 0.246 219 D C -1.005 175.459 176.300 0.272 0.000 1.042 219 D CA -0.227 53.950 54.000 0.295 0.000 0.841 219 D CB 1.736 42.642 40.800 0.177 0.000 1.223 219 D HN 0.446 nan 8.370 nan 0.000 0.470 220 L N 2.278 123.688 121.223 0.313 0.000 2.385 220 L HA 0.380 4.720 4.340 0.001 0.000 0.273 220 L C -0.588 176.399 176.870 0.196 0.000 0.990 220 L CA -1.229 53.750 54.840 0.232 0.000 0.821 220 L CB 2.006 44.206 42.059 0.235 0.000 1.279 220 L HN 0.178 nan 8.230 nan 0.000 0.412 221 L N 2.669 123.968 121.223 0.127 0.000 2.485 221 L HA 0.359 4.700 4.340 0.001 0.000 0.275 221 L C 0.099 177.034 176.870 0.109 0.000 1.207 221 L CA 1.102 56.000 54.840 0.097 0.000 0.855 221 L CB 1.155 43.249 42.059 0.059 0.000 1.114 221 L HN 0.666 nan 8.230 nan 0.000 0.485 222 S N 2.131 117.897 115.700 0.110 0.000 2.537 222 S HA 0.838 5.308 4.470 0.001 0.000 0.270 222 S C -0.826 173.841 174.600 0.111 0.000 1.142 222 S CA -0.030 58.242 58.200 0.120 0.000 0.870 222 S CB 1.360 64.663 63.200 0.171 0.000 1.112 222 S HN 1.005 nan 8.310 nan 0.000 0.466 223 T N 1.075 115.685 114.554 0.094 0.000 2.907 223 T HA 0.694 5.044 4.350 0.001 0.000 0.292 223 T C -0.637 174.132 174.700 0.115 0.000 1.043 223 T CA -0.774 61.384 62.100 0.096 0.000 1.003 223 T CB 1.585 70.486 68.868 0.054 0.000 1.084 223 T HN 0.675 nan 8.240 nan 0.000 0.483 224 M N 3.058 122.769 119.600 0.185 0.000 2.085 224 M HA 0.294 4.774 4.480 0.001 0.000 0.309 224 M C -0.985 175.398 176.300 0.138 0.000 0.947 224 M CA -0.567 54.850 55.300 0.194 0.000 0.918 224 M CB 1.211 34.066 32.600 0.426 0.000 1.504 224 M HN 0.829 nan 8.290 nan 0.000 0.420 225 D N 6.912 127.362 120.400 0.084 0.000 2.359 225 D HA 0.112 4.753 4.640 0.001 0.000 0.250 225 D C 0.437 176.781 176.300 0.073 0.000 1.264 225 D CA -0.048 54.004 54.000 0.086 0.000 0.911 225 D CB 0.328 41.168 40.800 0.067 0.000 1.056 225 D HN 0.795 nan 8.370 nan 0.000 0.499 226 I N 0.961 121.550 120.570 0.032 0.000 3.850 226 I HA 0.123 4.294 4.170 0.001 0.000 0.333 226 I C 1.113 177.190 176.117 -0.066 0.000 1.511 226 I CA -0.702 60.521 61.300 -0.130 0.000 1.199 226 I CB 0.275 38.085 38.000 -0.315 0.000 1.217 226 I HN -0.023 nan 8.210 nan 0.000 0.423 227 S N 1.772 117.534 115.700 0.104 0.000 2.343 227 S HA -0.180 4.291 4.470 0.001 0.000 0.219 227 S C 1.334 176.020 174.600 0.144 0.000 1.033 227 S CA 2.006 60.344 58.200 0.231 0.000 1.014 227 S CB -0.307 62.994 63.200 0.168 0.000 0.915 227 S HN 0.578 nan 8.310 nan 0.000 0.435 228 D N 0.741 121.167 120.400 0.043 0.000 2.280 228 D HA -0.099 4.542 4.640 0.001 0.000 0.206 228 D C 1.604 177.873 176.300 -0.053 0.000 0.988 228 D CA 0.639 54.646 54.000 0.012 0.000 0.886 228 D CB -0.564 40.222 40.800 -0.023 0.000 0.914 228 D HN 0.374 nan 8.370 nan 0.000 0.473 229 C N -0.284 118.843 119.300 -0.288 0.000 2.466 229 C HA -0.061 4.399 4.460 0.001 0.000 0.283 229 C C 1.315 176.131 174.990 -0.289 0.000 1.472 229 C CA -0.004 58.740 59.018 -0.455 0.000 1.765 229 C CB -1.491 25.482 27.740 -1.279 0.000 1.724 229 C HN 0.198 nan 8.230 nan 0.000 0.560 230 F N -0.158 119.892 119.950 0.165 0.000 2.668 230 F HA 0.420 4.947 4.527 0.001 0.000 0.301 230 F C 0.522 176.397 175.800 0.125 0.000 1.106 230 F CA -0.130 57.971 58.000 0.169 0.000 1.289 230 F CB -0.185 38.875 39.000 0.100 0.000 1.006 230 F HN 0.041 nan 8.300 nan 0.000 0.535 231 I N 0.078 120.775 120.570 0.212 0.000 2.555 231 I HA 0.214 4.384 4.170 0.001 0.000 0.275 231 I C 1.163 177.344 176.117 0.108 0.000 1.082 231 I CA -0.145 61.243 61.300 0.147 0.000 1.167 231 I CB 0.333 38.403 38.000 0.116 0.000 1.312 231 I HN 0.227 nan 8.210 nan 0.000 0.493 232 D N 4.273 124.730 120.400 0.095 0.000 2.569 232 D HA -0.252 4.389 4.640 0.001 0.000 0.191 232 D C 1.554 177.878 176.300 0.041 0.000 1.042 232 D CA 1.964 55.995 54.000 0.052 0.000 0.873 232 D CB -0.481 40.340 40.800 0.034 0.000 0.946 232 D HN 0.696 nan 8.370 nan 0.000 0.467 233 G N -0.185 108.640 108.800 0.043 0.000 3.515 233 G HA2 0.417 4.378 3.960 0.001 0.000 0.288 233 G HA3 0.417 4.378 3.960 0.001 0.000 0.288 233 G C -0.370 174.555 174.900 0.041 0.000 1.012 233 G CA 0.090 45.210 45.100 0.035 0.000 1.689 233 G HN 0.505 nan 8.290 nan 0.000 0.572 234 N N 0.603 119.331 118.700 0.047 0.000 2.549 234 N HA 0.285 5.025 4.740 0.001 0.000 0.290 234 N C 0.969 176.503 175.510 0.041 0.000 1.122 234 N CA 0.274 53.351 53.050 0.045 0.000 0.885 234 N CB 1.546 40.065 38.487 0.054 0.000 1.455 234 N HN 0.297 nan 8.380 nan 0.000 0.521 235 E N 2.728 122.946 120.200 0.030 0.000 2.058 235 E HA -0.269 4.082 4.350 0.001 0.000 0.194 235 E C 1.431 178.039 176.600 0.013 0.000 0.997 235 E CA 2.052 58.468 56.400 0.026 0.000 0.801 235 E CB -0.767 28.945 29.700 0.020 0.000 0.746 235 E HN 0.755 nan 8.360 nan 0.000 0.450 236 N N 0.210 118.901 118.700 -0.016 0.000 2.104 236 N HA -0.035 4.706 4.740 0.001 0.000 0.190 236 N C 2.161 177.611 175.510 -0.099 0.000 1.024 236 N CA 2.132 55.127 53.050 -0.091 0.000 0.853 236 N CB -0.606 37.794 38.487 -0.144 0.000 1.008 236 N HN 0.380 nan 8.380 nan 0.000 0.424 237 G N 0.145 108.921 108.800 -0.039 0.000 2.446 237 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 237 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 237 G C 1.195 176.184 174.900 0.149 0.000 1.168 237 G CA 1.094 46.187 45.100 -0.011 0.000 0.771 237 G HN 0.359 nan 8.290 nan 0.000 0.551 238 D N 0.425 120.941 120.400 0.193 0.000 2.182 238 D HA -0.074 4.567 4.640 0.001 0.000 0.201 238 D C 2.567 178.995 176.300 0.215 0.000 0.986 238 D CA 0.571 54.719 54.000 0.248 0.000 0.847 238 D CB -0.019 40.858 40.800 0.128 0.000 0.942 238 D HN 0.306 nan 8.370 nan 0.000 0.467 239 L N 0.374 121.663 121.223 0.111 0.000 2.109 239 L HA -0.080 4.261 4.340 0.001 0.000 0.207 239 L C 2.576 179.501 176.870 0.093 0.000 1.086 239 L CA 0.434 55.328 54.840 0.090 0.000 0.760 239 L CB -0.193 41.880 42.059 0.024 0.000 0.910 239 L HN -0.000 nan 8.230 nan 0.000 0.437 240 L N -2.000 119.226 121.223 0.005 0.000 2.141 240 L HA -0.205 4.136 4.340 0.001 0.000 0.209 240 L C 2.285 179.126 176.870 -0.048 0.000 1.094 240 L CA 1.355 56.160 54.840 -0.059 0.000 0.763 240 L CB -0.472 41.447 42.059 -0.233 0.000 0.908 240 L HN 0.379 nan 8.230 nan 0.000 0.437 241 W N 0.791 122.062 121.300 -0.049 0.000 2.388 241 W HA -0.171 4.490 4.660 0.001 0.000 0.294 241 W C 2.321 178.798 176.519 -0.069 0.000 1.212 241 W CA 0.765 58.061 57.345 -0.082 0.000 1.271 241 W CB -0.044 29.448 29.460 0.053 0.000 1.126 241 W HN 0.185 nan 8.180 nan 0.000 0.535 242 D N -0.541 120.028 120.400 0.282 0.000 2.084 242 D HA -0.208 4.433 4.640 0.001 0.000 0.196 242 D C 1.811 178.204 176.300 0.154 0.000 0.985 242 D CA 1.276 55.410 54.000 0.222 0.000 0.826 242 D CB -1.102 39.831 40.800 0.222 0.000 0.978 242 D HN 0.069 nan 8.370 nan 0.000 0.456 243 F N 1.274 121.241 119.950 0.029 0.000 2.095 243 F HA -0.191 4.336 4.527 0.001 0.000 0.298 243 F C 2.153 177.973 175.800 0.033 0.000 1.104 243 F CA 0.911 58.906 58.000 -0.007 0.000 1.232 243 F CB -0.306 38.675 39.000 -0.031 0.000 0.987 243 F HN -0.104 nan 8.300 nan 0.000 0.475 244 L N 0.234 121.532 121.223 0.124 0.000 2.191 244 L HA -0.140 4.201 4.340 0.001 0.000 0.212 244 L C 2.197 179.015 176.870 -0.086 0.000 1.103 244 L CA 2.367 57.179 54.840 -0.048 0.000 0.769 244 L CB -0.964 40.829 42.059 -0.442 0.000 0.908 244 L HN 0.457 nan 8.230 nan 0.000 0.438 245 T N -5.660 108.803 114.554 -0.151 0.000 3.044 245 T HA 0.178 4.529 4.350 0.001 0.000 0.260 245 T C 0.854 175.468 174.700 -0.143 0.000 1.019 245 T CA 0.358 62.307 62.100 -0.252 0.000 0.921 245 T CB 0.077 68.611 68.868 -0.557 0.000 1.053 245 T HN 0.169 nan 8.240 nan 0.000 0.533 246 E N 0.801 120.959 120.200 -0.071 0.000 2.440 246 E HA -0.161 4.189 4.350 0.001 0.000 0.246 246 E C -0.372 176.268 176.600 0.067 0.000 1.165 246 E CA 0.966 57.349 56.400 -0.028 0.000 0.726 246 E CB -1.977 27.733 29.700 0.016 0.000 1.271 246 E HN 0.728 nan 8.360 nan 0.000 0.397 250 F N 2.417 122.399 119.950 0.053 0.000 2.026 250 F HA -0.053 4.475 4.527 0.001 0.000 0.296 250 F C 1.888 177.636 175.800 -0.087 0.000 1.133 250 F CA 1.809 59.829 58.000 0.033 0.000 1.188 250 F CB -0.014 39.051 39.000 0.108 0.000 0.968 250 F HN 0.196 nan 8.300 nan 0.000 0.476 251 N N 0.709 119.223 118.700 -0.309 0.000 2.137 251 N HA -0.196 4.545 4.740 0.001 0.000 0.190 251 N C 1.918 177.225 175.510 -0.338 0.000 1.017 251 N CA 1.631 54.391 53.050 -0.483 0.000 0.859 251 N CB -0.761 37.520 38.487 -0.343 0.000 1.002 251 N HN 0.453 nan 8.380 nan 0.000 0.428 252 A N -0.105 122.601 122.820 -0.190 0.000 1.970 252 A HA 0.066 4.386 4.320 0.001 0.000 0.216 252 A C 2.125 179.628 177.584 -0.135 0.000 1.170 252 A CA 1.998 53.955 52.037 -0.132 0.000 0.645 252 A CB -0.763 18.200 19.000 -0.063 0.000 0.816 252 A HN 0.467 nan 8.150 nan 0.000 0.447 253 T N -1.838 112.633 114.554 -0.138 0.000 3.054 253 T HA 0.662 5.013 4.350 0.001 0.000 0.255 253 T C 0.568 175.163 174.700 -0.175 0.000 1.035 253 T CA 0.675 62.711 62.100 -0.108 0.000 0.941 253 T CB -0.208 68.647 68.868 -0.021 0.000 1.026 253 T HN 0.644 nan 8.240 nan 0.000 0.533 254 A N 1.878 124.486 122.820 -0.354 0.000 2.324 254 A HA 0.714 5.035 4.320 0.001 0.000 0.330 254 A C -2.811 174.541 177.584 -0.388 0.000 1.165 254 A CA -1.705 50.058 52.037 -0.456 0.000 0.813 254 A CB 0.644 19.047 19.000 -0.997 0.000 1.197 254 A HN 0.104 nan 8.150 nan 0.000 0.484 255 P HA 0.123 nan 4.420 nan 0.000 0.261 255 P C -1.966 175.204 177.300 -0.216 0.000 1.183 255 P CA -0.622 62.358 63.100 -0.200 0.000 0.761 255 P CB 0.274 31.885 31.700 -0.149 0.000 0.785 256 P HA -0.271 nan 4.420 nan 0.000 0.217 256 P C 1.229 178.459 177.300 -0.117 0.000 1.148 256 P CA 2.271 65.273 63.100 -0.164 0.000 0.834 256 P CB -0.440 31.189 31.700 -0.118 0.000 0.783 257 D N -0.361 119.989 120.400 -0.084 0.000 2.078 257 D HA -0.192 4.449 4.640 0.001 0.000 0.193 257 D C 1.849 178.147 176.300 -0.003 0.000 0.990 257 D CA 1.499 55.479 54.000 -0.034 0.000 0.827 257 D CB -1.301 39.484 40.800 -0.025 0.000 0.975 257 D HN 0.074 nan 8.370 nan 0.000 0.451 258 L N 0.011 121.219 121.223 -0.025 0.000 2.046 258 L HA -0.056 4.284 4.340 0.001 0.000 0.208 258 L C 2.436 179.334 176.870 0.047 0.000 1.077 258 L CA 2.361 57.231 54.840 0.049 0.000 0.747 258 L CB -0.533 41.511 42.059 -0.025 0.000 0.896 258 L HN 0.270 nan 8.230 nan 0.000 0.432 259 R N 0.311 120.739 120.500 -0.120 0.000 2.070 259 R HA -0.097 4.244 4.340 0.001 0.000 0.232 259 R C 2.177 178.432 176.300 -0.074 0.000 1.138 259 R CA 2.115 58.095 56.100 -0.200 0.000 0.936 259 R CB -1.256 28.778 30.300 -0.443 0.000 0.839 259 R HN 0.437 nan 8.270 nan 0.000 0.429 260 A N 0.440 123.227 122.820 -0.055 0.000 1.908 260 A HA -0.226 4.095 4.320 0.001 0.000 0.218 260 A C 2.211 179.843 177.584 0.081 0.000 1.181 260 A CA 1.889 53.935 52.037 0.014 0.000 0.627 260 A CB -0.742 18.259 19.000 0.002 0.000 0.818 260 A HN 0.652 nan 8.150 nan 0.000 0.445 261 E N -0.246 120.013 120.200 0.099 0.000 2.017 261 E HA -0.165 4.185 4.350 0.001 0.000 0.193 261 E C 2.008 178.705 176.600 0.163 0.000 0.997 261 E CA 1.176 57.674 56.400 0.164 0.000 0.804 261 E CB -0.242 29.606 29.700 0.247 0.000 0.757 261 E HN 0.598 nan 8.360 nan 0.000 0.448 262 L N 0.190 121.468 121.223 0.092 0.000 2.013 262 L HA -0.176 4.165 4.340 0.001 0.000 0.212 262 L C 2.577 179.541 176.870 0.157 0.000 1.073 262 L CA 1.376 56.182 54.840 -0.058 0.000 0.753 262 L CB -0.680 41.385 42.059 0.010 0.000 0.890 262 L HN 0.352 nan 8.230 nan 0.000 0.432 263 G N -0.720 108.305 108.800 0.374 0.000 2.535 263 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 263 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 263 G C 1.756 176.863 174.900 0.345 0.000 1.122 263 G CA 1.169 46.593 45.100 0.540 0.000 0.769 263 G HN 0.435 nan 8.290 nan 0.000 0.549 264 K N 1.686 122.200 120.400 0.191 0.000 2.017 264 K HA 0.002 4.323 4.320 0.001 0.000 0.207 264 K C 1.953 178.604 176.600 0.086 0.000 1.035 264 K CA 1.483 57.841 56.287 0.119 0.000 0.947 264 K CB -0.921 31.645 32.500 0.110 0.000 0.749 264 K HN 0.431 nan 8.250 nan 0.000 0.443 265 D N 0.500 120.944 120.400 0.073 0.000 2.363 265 D HA -0.020 4.621 4.640 0.001 0.000 0.226 265 D C 1.393 177.661 176.300 -0.054 0.000 1.020 265 D CA 0.186 54.224 54.000 0.064 0.000 0.892 265 D CB -0.013 40.871 40.800 0.140 0.000 0.900 265 D HN 0.367 nan 8.370 nan 0.000 0.531 266 L N -0.360 120.824 121.223 -0.065 0.000 2.610 266 L HA 0.004 4.345 4.340 0.001 0.000 0.232 266 L C 1.800 178.765 176.870 0.158 0.000 1.149 266 L CA 0.563 55.387 54.840 -0.027 0.000 0.872 266 L CB 0.039 42.104 42.059 0.010 0.000 0.992 266 L HN -0.053 nan 8.230 nan 0.000 0.447 267 Q N -1.093 118.758 119.800 0.085 0.000 2.247 267 Q HA 0.091 4.431 4.340 0.001 0.000 0.211 267 Q C -0.145 175.892 176.000 0.062 0.000 0.861 267 Q CA -0.210 55.597 55.803 0.007 0.000 0.949 267 Q CB 0.955 29.590 28.738 -0.171 0.000 1.115 267 Q HN 0.263 nan 8.270 nan 0.000 0.507 268 E N 0.841 121.129 120.200 0.147 0.000 2.349 268 E HA 0.067 4.417 4.350 0.001 0.000 0.265 268 E C -1.887 174.806 176.600 0.156 0.000 1.064 268 E CA -2.174 54.322 56.400 0.160 0.000 0.886 268 E CB 0.532 30.373 29.700 0.235 0.000 1.036 268 E HN -0.104 nan 8.360 nan 0.000 0.413 269 P HA -0.155 nan 4.420 nan 0.000 0.223 269 P C 1.080 178.377 177.300 -0.005 0.000 1.144 269 P CA 1.124 64.242 63.100 0.031 0.000 0.783 269 P CB 0.327 32.034 31.700 0.013 0.000 0.771 270 E N -1.647 118.568 120.200 0.025 0.000 2.150 270 E HA -0.158 4.192 4.350 0.001 0.000 0.193 270 E C 0.824 177.173 176.600 -0.418 0.000 0.985 270 E CA 1.127 57.430 56.400 -0.162 0.000 0.814 270 E CB -0.127 29.528 29.700 -0.074 0.000 0.752 270 E HN 0.237 nan 8.360 nan 0.000 0.466 271 F N -1.140 118.786 119.950 -0.040 0.000 2.640 271 F HA 0.304 4.832 4.527 0.001 0.000 0.285 271 F C 0.799 176.478 175.800 -0.202 0.000 1.031 271 F CA -0.352 57.577 58.000 -0.119 0.000 1.240 271 F CB 0.759 39.832 39.000 0.121 0.000 1.011 271 F HN -0.211 nan 8.300 nan 0.000 0.656 272 S N -0.735 115.056 115.700 0.150 0.000 2.732 272 S HA 0.873 5.343 4.470 0.001 0.000 0.293 272 S C -0.960 173.666 174.600 0.043 0.000 1.159 272 S CA -0.678 57.575 58.200 0.089 0.000 0.847 272 S CB 1.835 65.161 63.200 0.209 0.000 1.169 272 S HN 0.098 nan 8.310 nan 0.000 0.501 273 A N 0.993 123.835 122.820 0.036 0.000 2.414 273 A HA 0.742 5.062 4.320 0.001 0.000 0.306 273 A C -1.276 176.324 177.584 0.027 0.000 1.054 273 A CA -0.830 51.219 52.037 0.019 0.000 0.724 273 A CB 1.031 20.033 19.000 0.003 0.000 1.267 273 A HN 0.626 nan 8.150 nan 0.000 0.418 274 K N 1.266 121.674 120.400 0.014 0.000 2.316 274 K HA 0.618 4.939 4.320 0.001 0.000 0.267 274 K C -0.417 176.187 176.600 0.007 0.000 1.025 274 K CA -0.333 55.959 56.287 0.009 0.000 0.896 274 K CB 1.483 33.980 32.500 -0.006 0.000 1.124 274 K HN 0.737 nan 8.250 nan 0.000 0.451 275 K N 1.412 121.818 120.400 0.011 0.000 2.535 275 K HA 0.543 4.864 4.320 0.001 0.000 0.250 275 K C 0.216 176.821 176.600 0.008 0.000 0.948 275 K CA -0.079 56.212 56.287 0.007 0.000 0.796 275 K CB 0.820 33.324 32.500 0.007 0.000 1.216 275 K HN 0.690 nan 8.250 nan 0.000 0.432 276 E N -0.091 120.111 120.200 0.004 0.000 2.868 276 E HA 0.029 4.380 4.350 0.001 0.000 0.278 276 E C 1.684 178.289 176.600 0.008 0.000 1.009 276 E CA 2.293 58.695 56.400 0.004 0.000 0.856 276 E CB -2.568 27.133 29.700 0.002 0.000 1.428 276 E HN 2.869 nan 8.360 nan 0.000 0.423 277 G N -0.929 107.876 108.800 0.007 0.000 2.640 277 G HA2 -0.352 3.609 3.960 0.001 0.000 0.226 277 G HA3 -0.352 3.609 3.960 0.001 0.000 0.226 277 G C 0.850 175.761 174.900 0.018 0.000 1.222 277 G CA 0.789 45.895 45.100 0.009 0.000 0.729 277 G HN 1.303 nan 8.290 nan 0.000 0.516 278 K N 0.440 120.857 120.400 0.028 0.000 2.580 278 K HA 0.284 4.605 4.320 0.001 0.000 0.278 278 K C 0.127 176.760 176.600 0.055 0.000 0.960 278 K CA 0.703 57.019 56.287 0.047 0.000 0.988 278 K CB 0.825 33.348 32.500 0.038 0.000 0.887 278 K HN 0.202 nan 8.250 nan 0.000 0.509 279 V N 4.815 124.788 119.914 0.098 0.000 2.311 279 V HA 0.190 4.310 4.120 0.001 0.000 0.275 279 V C -0.144 176.028 176.094 0.130 0.000 1.022 279 V CA -0.579 61.794 62.300 0.123 0.000 0.830 279 V CB 0.580 32.551 31.823 0.247 0.000 1.012 279 V HN 0.489 nan 8.190 nan 0.000 0.452 280 L N 5.757 127.041 121.223 0.101 0.000 2.272 280 L HA 0.456 4.796 4.340 0.001 0.000 0.284 280 L C -0.204 176.739 176.870 0.122 0.000 1.045 280 L CA -0.345 54.555 54.840 0.099 0.000 0.842 280 L CB 0.717 42.809 42.059 0.054 0.000 1.224 280 L HN 0.499 nan 8.230 nan 0.000 0.430 281 F N 3.754 123.691 119.950 -0.022 0.000 2.484 281 F HA 0.095 4.623 4.527 0.001 0.000 0.360 281 F C 1.035 176.792 175.800 -0.072 0.000 1.101 281 F CA -0.188 57.763 58.000 -0.081 0.000 1.251 281 F CB 0.481 39.367 39.000 -0.190 0.000 1.132 281 F HN 0.429 nan 8.300 nan 0.000 0.570 282 N N 4.612 122.898 118.700 -0.690 0.000 2.416 282 N HA -0.079 4.662 4.740 0.001 0.000 0.271 282 N C -0.299 174.973 175.510 -0.397 0.000 1.245 282 N CA 0.326 53.098 53.050 -0.464 0.000 0.940 282 N CB -0.220 37.996 38.487 -0.452 0.000 1.175 282 N HN 0.699 nan 8.380 nan 0.000 0.483 283 N N 2.006 120.709 118.700 0.005 0.000 2.328 283 N HA 0.088 4.829 4.740 0.001 0.000 0.247 283 N C -0.842 174.828 175.510 0.268 0.000 1.165 283 N CA -0.323 52.927 53.050 0.334 0.000 0.873 283 N CB 0.238 39.037 38.487 0.521 0.000 1.125 283 N HN 0.274 nan 8.380 nan 0.000 0.513 284 T N 1.250 115.886 114.554 0.136 0.000 2.867 284 T HA -0.016 4.335 4.350 0.001 0.000 0.290 284 T C 0.255 175.044 174.700 0.149 0.000 1.025 284 T CA 0.543 62.719 62.100 0.127 0.000 1.146 284 T CB 0.196 69.106 68.868 0.070 0.000 1.024 284 T HN 0.153 nan 8.240 nan 0.000 0.519 285 L N 2.409 123.725 121.223 0.154 0.000 2.334 285 L HA 0.539 4.879 4.340 0.001 0.000 0.272 285 L C 0.452 177.350 176.870 0.047 0.000 1.020 285 L CA -0.831 54.037 54.840 0.048 0.000 0.812 285 L CB 1.797 43.827 42.059 -0.049 0.000 1.264 285 L HN 0.518 nan 8.230 nan 0.000 0.439 286 S N 1.010 116.634 115.700 -0.126 0.000 2.473 286 S HA 0.643 5.113 4.470 0.001 0.000 0.307 286 S C -0.980 173.463 174.600 -0.261 0.000 1.094 286 S CA -0.408 57.778 58.200 -0.024 0.000 1.070 286 S CB 0.942 64.141 63.200 -0.002 0.000 1.019 286 S HN 0.227 nan 8.310 nan 0.000 0.480 287 F N 2.812 122.737 119.950 -0.042 0.000 2.375 287 F HA 0.523 5.050 4.527 0.001 0.000 0.361 287 F C 0.052 175.916 175.800 0.107 0.000 1.117 287 F CA -0.718 57.178 58.000 -0.173 0.000 1.037 287 F CB 0.626 39.186 39.000 -0.733 0.000 1.192 287 F HN 0.322 nan 8.300 nan 0.000 0.452 288 I N 4.336 125.007 120.570 0.168 0.000 2.339 288 I HA 0.405 4.575 4.170 0.001 0.000 0.290 288 I C -0.764 175.506 176.117 0.254 0.000 0.994 288 I CA -0.911 60.512 61.300 0.205 0.000 1.191 288 I CB 1.570 39.589 38.000 0.031 0.000 1.343 288 I HN 0.164 nan 8.210 nan 0.000 0.458 289 V N 7.794 127.930 119.914 0.371 0.000 2.384 289 V HA 0.453 4.574 4.120 0.001 0.000 0.287 289 V C 0.072 176.357 176.094 0.319 0.000 1.020 289 V CA -0.414 62.106 62.300 0.366 0.000 0.850 289 V CB 1.735 33.842 31.823 0.472 0.000 0.987 289 V HN 0.485 nan 8.190 nan 0.000 0.436 290 I N 4.345 125.073 120.570 0.265 0.000 2.412 290 I HA 0.479 4.649 4.170 0.001 0.000 0.296 290 I C 0.158 176.428 176.117 0.254 0.000 0.987 290 I CA -0.568 60.890 61.300 0.264 0.000 1.180 290 I CB 1.680 39.815 38.000 0.225 0.000 1.340 290 I HN 0.527 nan 8.210 nan 0.000 0.455 291 E N 3.758 124.106 120.200 0.246 0.000 2.250 291 E HA 0.581 4.931 4.350 0.001 0.000 0.265 291 E C -0.238 176.515 176.600 0.254 0.000 1.033 291 E CA -0.683 55.846 56.400 0.215 0.000 0.888 291 E CB 1.682 31.482 29.700 0.167 0.000 1.151 291 E HN 0.643 nan 8.360 nan 0.000 0.412 292 A N 0.000 122.914 122.820 0.157 0.000 2.254 292 A HA 0.000 4.321 4.320 0.001 0.000 0.244 292 A CA 0.000 52.080 52.037 0.071 0.000 0.836 292 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486