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 1hhk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.948 3.960 -0.019 0.000 0.244 1 G C 0.000 174.852 174.900 -0.080 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 S N 0.255 115.865 115.700 -0.150 0.000 2.589 2 S HA 0.573 5.031 4.470 -0.019 0.000 0.265 2 S C -0.485 173.818 174.600 -0.496 0.000 1.342 2 S CA -0.038 58.057 58.200 -0.174 0.000 1.005 2 S CB 0.379 63.518 63.200 -0.102 0.000 0.909 2 S HN 0.544 nan 8.310 nan 0.000 0.555 3 H N -0.345 118.683 119.070 -0.071 0.000 2.980 3 H HA 0.594 5.136 4.556 -0.023 0.000 0.367 3 H C -0.568 174.718 175.328 -0.070 0.000 1.206 3 H CA -0.550 55.437 56.048 -0.102 0.000 1.126 3 H CB 2.038 31.656 29.762 -0.241 0.000 1.838 3 H HN 0.735 nan 8.280 nan 0.000 0.552 4 S N 1.372 117.137 115.700 0.107 0.000 2.618 4 S HA 0.667 5.125 4.470 -0.019 0.000 0.277 4 S C -0.759 173.906 174.600 0.108 0.000 1.138 4 S CA -0.954 57.295 58.200 0.081 0.000 0.844 4 S CB 2.857 66.088 63.200 0.052 0.000 1.127 4 S HN 0.529 nan 8.310 nan 0.000 0.474 5 M N 1.387 121.056 119.600 0.115 0.000 2.326 5 M HA 0.567 5.036 4.480 -0.019 0.000 0.306 5 M C -1.374 174.958 176.300 0.054 0.000 1.054 5 M CA -0.356 55.028 55.300 0.140 0.000 0.922 5 M CB 2.104 34.823 32.600 0.198 0.000 1.632 5 M HN 0.943 nan 8.290 nan 0.000 0.436 6 R N 2.283 122.720 120.500 -0.106 0.000 2.651 6 R HA 0.507 4.836 4.340 -0.019 0.000 0.278 6 R C -2.158 173.662 176.300 -0.800 0.000 1.010 6 R CA -0.561 55.298 56.100 -0.402 0.000 0.896 6 R CB 2.420 32.388 30.300 -0.554 0.000 1.211 6 R HN 0.575 nan 8.270 nan 0.000 0.456 7 Y N 2.215 122.080 120.300 -0.724 0.000 2.364 7 Y HA 0.471 5.014 4.550 -0.012 0.000 0.340 7 Y C -0.686 174.463 175.900 -1.251 0.000 0.975 7 Y CA -0.546 56.987 58.100 -0.944 0.000 1.089 7 Y CB 1.286 39.194 38.460 -0.919 0.000 1.192 7 Y HN 0.364 nan 8.280 nan 0.000 0.454 8 F N 3.763 123.355 119.950 -0.596 0.000 2.482 8 F HA 0.619 5.186 4.527 0.068 0.000 0.331 8 F C -1.072 174.285 175.800 -0.739 0.000 1.115 8 F CA -1.280 56.438 58.000 -0.471 0.000 0.955 8 F CB 1.030 39.899 39.000 -0.218 0.000 1.136 8 F HN 0.186 nan 8.300 nan 0.000 0.452 9 F N 0.514 120.498 119.950 0.057 0.000 2.529 9 F HA 0.647 5.173 4.527 -0.000 0.000 0.320 9 F C -0.201 175.517 175.800 -0.137 0.000 1.118 9 F CA -0.895 57.032 58.000 -0.121 0.000 0.915 9 F CB 2.371 41.361 39.000 -0.018 0.000 1.161 9 F HN 0.235 nan 8.300 nan 0.000 0.445 10 T N 1.355 115.860 114.554 -0.082 0.000 2.840 10 T HA 0.497 4.835 4.350 -0.019 0.000 0.287 10 T C -0.822 173.890 174.700 0.020 0.000 0.991 10 T CA -0.762 61.330 62.100 -0.014 0.000 0.964 10 T CB 1.686 70.534 68.868 -0.033 0.000 0.954 10 T HN 0.493 nan 8.240 nan 0.000 0.438 11 S N 2.003 117.792 115.700 0.148 0.000 2.500 11 S HA 0.761 5.219 4.470 -0.019 0.000 0.301 11 S C -0.802 173.911 174.600 0.188 0.000 1.092 11 S CA -0.550 57.794 58.200 0.241 0.000 1.030 11 S CB 0.902 64.310 63.200 0.346 0.000 1.031 11 S HN 0.509 nan 8.310 nan 0.000 0.483 12 V N 4.109 124.116 119.914 0.155 0.000 2.483 12 V HA 0.474 4.582 4.120 -0.019 0.000 0.297 12 V C 0.014 176.180 176.094 0.119 0.000 1.027 12 V CA -0.941 61.430 62.300 0.119 0.000 0.855 12 V CB 1.769 33.632 31.823 0.067 0.000 0.995 12 V HN 0.964 nan 8.190 nan 0.000 0.424 13 S N 4.780 120.557 115.700 0.129 0.000 2.580 13 S HA 0.525 4.983 4.470 -0.019 0.000 0.274 13 S C 0.043 174.687 174.600 0.075 0.000 1.329 13 S CA -0.710 57.558 58.200 0.114 0.000 1.036 13 S CB 0.797 64.086 63.200 0.147 0.000 0.919 13 S HN 0.701 nan 8.310 nan 0.000 0.515 14 R N 1.473 122.012 120.500 0.064 0.000 2.868 14 R HA 0.285 4.614 4.340 -0.019 0.000 0.289 14 R C -2.934 173.390 176.300 0.039 0.000 1.443 14 R CA -1.774 54.351 56.100 0.042 0.000 1.651 14 R CB 0.495 30.819 30.300 0.039 0.000 1.242 14 R HN 0.468 nan 8.270 nan 0.000 0.621 15 P HA -0.077 nan 4.420 nan 0.000 0.258 15 P C 0.910 178.227 177.300 0.028 0.000 1.187 15 P CA 1.287 64.412 63.100 0.041 0.000 0.767 15 P CB 0.822 32.550 31.700 0.048 0.000 0.770 16 G N 4.135 112.951 108.800 0.027 0.000 2.708 16 G HA2 -0.346 3.603 3.960 -0.019 0.000 0.229 16 G HA3 -0.346 3.603 3.960 -0.019 0.000 0.229 16 G C 0.840 175.751 174.900 0.019 0.000 1.236 16 G CA -0.333 44.779 45.100 0.020 0.000 0.749 16 G HN 0.542 nan 8.290 nan 0.000 0.515 17 R N 2.160 122.672 120.500 0.019 0.000 3.907 17 R HA 0.433 4.761 4.340 -0.019 0.000 0.241 17 R C 1.346 177.659 176.300 0.022 0.000 1.784 17 R CA 0.719 56.829 56.100 0.017 0.000 1.509 17 R CB -0.717 29.591 30.300 0.014 0.000 1.275 17 R HN 1.563 nan 8.270 nan 0.000 0.642 18 G N 1.017 109.831 108.800 0.025 0.000 2.741 18 G HA2 -0.250 3.699 3.960 -0.019 0.000 0.222 18 G HA3 -0.250 3.699 3.960 -0.019 0.000 0.222 18 G C -0.496 174.427 174.900 0.039 0.000 1.364 18 G CA -0.883 44.234 45.100 0.029 0.000 0.866 18 G HN 0.315 nan 8.290 nan 0.000 0.555 19 E N 1.697 121.922 120.200 0.042 0.000 2.467 19 E HA 0.137 4.476 4.350 -0.019 0.000 0.264 19 E C -1.545 175.098 176.600 0.071 0.000 1.020 19 E CA -0.217 56.215 56.400 0.054 0.000 0.945 19 E CB 0.269 30.002 29.700 0.054 0.000 0.942 19 E HN 0.412 nan 8.360 nan 0.000 0.449 20 P HA -0.029 nan 4.420 nan 0.000 0.265 20 P C -0.119 177.267 177.300 0.143 0.000 1.187 20 P CA 0.068 63.236 63.100 0.114 0.000 0.766 20 P CB 0.438 32.218 31.700 0.133 0.000 0.820 21 R N 2.839 123.419 120.500 0.133 0.000 2.347 21 R HA 0.345 4.673 4.340 -0.019 0.000 0.304 21 R C -1.179 175.255 176.300 0.223 0.000 1.072 21 R CA -0.078 56.104 56.100 0.137 0.000 0.980 21 R CB -0.671 29.674 30.300 0.075 0.000 0.986 21 R HN 0.399 nan 8.270 nan 0.000 0.448 22 F N 6.055 126.061 119.950 0.093 0.000 2.507 22 F HA 0.581 5.105 4.527 -0.006 0.000 0.325 22 F C -1.166 174.720 175.800 0.144 0.000 1.116 22 F CA -1.064 57.012 58.000 0.128 0.000 0.930 22 F CB 1.042 40.154 39.000 0.185 0.000 1.146 22 F HN 0.415 nan 8.300 nan 0.000 0.447 23 I N 5.517 125.741 120.570 -0.576 0.000 2.498 23 I HA 0.674 4.832 4.170 -0.019 0.000 0.290 23 I C -0.869 174.870 176.117 -0.630 0.000 1.032 23 I CA -0.971 60.061 61.300 -0.447 0.000 1.073 23 I CB 1.922 39.794 38.000 -0.212 0.000 1.251 23 I HN 0.774 nan 8.210 nan 0.000 0.426 24 A N 6.263 128.853 122.820 -0.384 0.000 2.355 24 A HA 0.901 5.209 4.320 -0.019 0.000 0.317 24 A C -0.823 176.664 177.584 -0.161 0.000 1.094 24 A CA -0.551 51.322 52.037 -0.274 0.000 0.764 24 A CB 1.749 20.764 19.000 0.025 0.000 1.230 24 A HN 0.599 nan 8.150 nan 0.000 0.448 25 V N -0.665 119.139 119.914 -0.184 0.000 3.007 25 V HA 1.002 5.110 4.120 -0.019 0.000 0.311 25 V C -0.020 175.988 176.094 -0.144 0.000 1.120 25 V CA -0.131 62.100 62.300 -0.115 0.000 0.980 25 V CB 1.525 33.348 31.823 0.000 0.000 1.033 25 V HN 1.569 nan 8.190 nan 0.000 0.429 26 G N 1.320 109.898 108.800 -0.370 0.000 2.495 26 G HA2 0.732 4.681 3.960 -0.019 0.000 0.318 26 G HA3 0.732 4.681 3.960 -0.019 0.000 0.318 26 G C -2.098 172.558 174.900 -0.406 0.000 1.257 26 G CA -0.683 44.021 45.100 -0.659 0.000 0.962 26 G HN 0.698 nan 8.290 nan 0.000 0.483 27 Y N 0.045 120.318 120.300 -0.045 0.000 2.512 27 Y HA 0.568 5.110 4.550 -0.014 0.000 0.348 27 Y C -0.186 175.939 175.900 0.375 0.000 0.990 27 Y CA -0.826 57.453 58.100 0.297 0.000 1.033 27 Y CB 2.966 41.587 38.460 0.268 0.000 1.259 27 Y HN 0.377 nan 8.280 nan 0.000 0.461 28 V N 4.023 124.266 119.914 0.548 0.000 2.407 28 V HA 0.305 4.414 4.120 -0.019 0.000 0.291 28 V C -0.317 175.993 176.094 0.359 0.000 1.018 28 V CA -0.842 61.650 62.300 0.319 0.000 0.842 28 V CB 1.006 32.912 31.823 0.139 0.000 0.996 28 V HN 0.981 nan 8.190 nan 0.000 0.426 29 D N 3.221 123.789 120.400 0.280 0.000 3.740 29 D HA -0.247 4.381 4.640 -0.019 0.000 0.147 29 D C 0.618 177.100 176.300 0.304 0.000 0.885 29 D CA 1.863 56.007 54.000 0.240 0.000 1.051 29 D CB -0.291 40.668 40.800 0.265 0.000 0.480 29 D HN 0.697 nan 8.370 nan 0.000 0.469 30 D N 0.595 121.205 120.400 0.351 0.000 2.340 30 D HA 0.095 4.723 4.640 -0.019 0.000 0.217 30 D C -0.103 176.629 176.300 0.719 0.000 1.081 30 D CA 0.495 54.757 54.000 0.437 0.000 0.842 30 D CB 0.173 41.125 40.800 0.254 0.000 0.934 30 D HN 0.079 nan 8.370 nan 0.000 0.511 31 T N 1.138 116.095 114.554 0.673 0.000 2.758 31 T HA 0.152 4.491 4.350 -0.019 0.000 0.285 31 T C 0.101 174.990 174.700 0.316 0.000 0.981 31 T CA -0.505 61.898 62.100 0.506 0.000 0.965 31 T CB 2.335 71.483 68.868 0.466 0.000 0.927 31 T HN -0.044 nan 8.240 nan 0.000 0.448 32 Q N 2.409 122.130 119.800 -0.133 0.000 2.352 32 Q HA 0.267 4.595 4.340 -0.019 0.000 0.260 32 Q C -0.129 175.756 176.000 -0.192 0.000 0.976 32 Q CA -0.078 55.320 55.803 -0.676 0.000 0.881 32 Q CB 0.341 28.584 28.738 -0.826 0.000 1.235 32 Q HN 0.828 nan 8.270 nan 0.000 0.419 33 F N 2.049 121.785 119.950 -0.358 0.000 2.819 33 F HA 0.306 4.817 4.527 -0.027 0.000 0.325 33 F C -0.494 175.158 175.800 -0.248 0.000 1.041 33 F CA -0.385 57.372 58.000 -0.404 0.000 1.184 33 F CB 0.294 38.939 39.000 -0.593 0.000 1.019 33 F HN 0.188 nan 8.300 nan 0.000 0.590 34 V N 0.489 120.027 119.914 -0.627 0.000 3.159 34 V HA 0.891 5.000 4.120 -0.019 0.000 0.308 34 V C -0.952 175.003 176.094 -0.232 0.000 1.190 34 V CA -1.228 60.889 62.300 -0.305 0.000 1.037 34 V CB 1.948 33.635 31.823 -0.226 0.000 1.060 34 V HN 0.572 nan 8.190 nan 0.000 0.437 35 R N 1.357 121.814 120.500 -0.072 0.000 2.710 35 R HA 0.842 5.170 4.340 -0.019 0.000 0.270 35 R C -2.103 174.254 176.300 0.095 0.000 1.021 35 R CA -0.659 55.416 56.100 -0.041 0.000 0.889 35 R CB 1.948 32.193 30.300 -0.092 0.000 1.243 35 R HN 0.925 nan 8.270 nan 0.000 0.464 36 F N 1.362 121.281 119.950 -0.052 0.000 2.573 36 F HA 0.462 4.974 4.527 -0.024 0.000 0.316 36 F C -1.766 174.017 175.800 -0.027 0.000 1.148 36 F CA -0.642 57.362 58.000 0.007 0.000 0.940 36 F CB 2.317 41.377 39.000 0.100 0.000 1.214 36 F HN 0.778 nan 8.300 nan 0.000 0.448 37 D N 2.692 122.707 120.400 -0.641 0.000 2.629 37 D HA 0.254 4.883 4.640 -0.019 0.000 0.250 37 D C 0.620 176.517 176.300 -0.672 0.000 1.126 37 D CA -0.047 53.681 54.000 -0.455 0.000 0.852 37 D CB 2.126 42.769 40.800 -0.262 0.000 1.335 37 D HN 0.467 nan 8.370 nan 0.000 0.518 38 S N 2.637 118.164 115.700 -0.288 0.000 2.387 38 S HA -0.215 4.244 4.470 -0.019 0.000 0.230 38 S C 1.020 175.571 174.600 -0.082 0.000 1.035 38 S CA 1.100 59.270 58.200 -0.050 0.000 1.014 38 S CB -0.112 63.228 63.200 0.234 0.000 0.836 38 S HN 0.502 nan 8.310 nan 0.000 0.466 39 D N 1.959 122.304 120.400 -0.092 0.000 2.340 39 D HA 0.458 5.087 4.640 -0.019 0.000 0.220 39 D C 0.674 176.916 176.300 -0.097 0.000 1.039 39 D CA 0.543 54.504 54.000 -0.065 0.000 0.866 39 D CB 0.068 40.843 40.800 -0.042 0.000 0.913 39 D HN 0.611 nan 8.370 nan 0.000 0.523 40 A N 0.321 123.042 122.820 -0.165 0.000 2.351 40 A HA 0.551 4.859 4.320 -0.019 0.000 0.257 40 A C 1.586 179.096 177.584 -0.125 0.000 1.087 40 A CA 0.223 52.166 52.037 -0.155 0.000 0.798 40 A CB 0.727 19.600 19.000 -0.212 0.000 1.033 40 A HN 0.126 nan 8.150 nan 0.000 0.488 41 A N 1.324 124.091 122.820 -0.088 0.000 1.902 41 A HA -0.098 4.211 4.320 -0.019 0.000 0.217 41 A C 2.418 179.973 177.584 -0.049 0.000 1.181 41 A CA 2.469 54.471 52.037 -0.058 0.000 0.623 41 A CB -1.177 17.794 19.000 -0.048 0.000 0.818 41 A HN 1.615 nan 8.150 nan 0.000 0.443 42 S N -1.858 113.805 115.700 -0.062 0.000 2.382 42 S HA -0.184 4.274 4.470 -0.019 0.000 0.228 42 S C 0.898 175.507 174.600 0.015 0.000 1.027 42 S CA 1.195 59.376 58.200 -0.031 0.000 0.991 42 S CB -0.342 62.830 63.200 -0.047 0.000 0.823 42 S HN 0.569 nan 8.310 nan 0.000 0.469 43 Q N 0.361 120.162 119.800 0.001 0.000 2.487 43 Q HA -0.130 4.198 4.340 -0.019 0.000 0.279 43 Q C -0.533 175.682 176.000 0.359 0.000 1.228 43 Q CA 0.917 56.812 55.803 0.152 0.000 0.873 43 Q CB -1.532 27.300 28.738 0.156 0.000 1.260 43 Q HN 0.747 nan 8.270 nan 0.000 0.471 44 R N -0.536 120.134 120.500 0.283 0.000 2.795 44 R HA 0.574 4.902 4.340 -0.019 0.000 0.275 44 R C 0.029 176.573 176.300 0.408 0.000 0.981 44 R CA -1.253 55.034 56.100 0.312 0.000 0.917 44 R CB 1.039 31.424 30.300 0.142 0.000 1.202 44 R HN 0.088 nan 8.270 nan 0.000 0.469 45 M N 1.887 121.726 119.600 0.400 0.000 2.239 45 M HA 0.068 4.536 4.480 -0.019 0.000 0.348 45 M C -0.695 175.760 176.300 0.259 0.000 1.239 45 M CA 1.153 56.682 55.300 0.382 0.000 1.114 45 M CB 0.384 33.195 32.600 0.352 0.000 1.641 45 M HN 0.389 nan 8.290 nan 0.000 0.453 46 E N 6.343 126.614 120.200 0.118 0.000 2.256 46 E HA 0.512 4.850 4.350 -0.019 0.000 0.267 46 E C -2.550 173.982 176.600 -0.114 0.000 0.892 46 E CA -2.139 54.173 56.400 -0.146 0.000 0.775 46 E CB 1.336 30.953 29.700 -0.140 0.000 1.207 46 E HN 0.487 nan 8.360 nan 0.000 0.420 47 P HA 0.109 nan 4.420 nan 0.000 0.275 47 P C -0.288 176.930 177.300 -0.137 0.000 1.227 47 P CA -0.241 62.802 63.100 -0.096 0.000 0.781 47 P CB 0.968 32.553 31.700 -0.191 0.000 0.906 48 R N 0.893 121.305 120.500 -0.147 0.000 2.549 48 R HA 0.498 4.827 4.340 -0.019 0.000 0.361 48 R C -0.014 176.162 176.300 -0.207 0.000 0.969 48 R CA -0.309 55.686 56.100 -0.175 0.000 1.158 48 R CB 0.714 30.899 30.300 -0.192 0.000 1.456 48 R HN 0.562 nan 8.270 nan 0.000 0.540 49 A N 0.965 123.606 122.820 -0.298 0.000 2.455 49 A HA 0.621 4.929 4.320 -0.019 0.000 0.300 49 A C -2.349 174.979 177.584 -0.426 0.000 1.040 49 A CA -1.256 50.519 52.037 -0.436 0.000 0.697 49 A CB 2.103 20.567 19.000 -0.893 0.000 1.265 49 A HN -0.191 nan 8.150 nan 0.000 0.407 50 P HA -0.133 nan 4.420 nan 0.000 0.216 50 P C 1.470 178.764 177.300 -0.010 0.000 1.153 50 P CA 1.589 64.645 63.100 -0.073 0.000 0.848 50 P CB -0.077 31.633 31.700 0.016 0.000 0.787 51 W N -0.733 120.577 121.300 0.017 0.000 2.468 51 W HA 0.010 4.653 4.660 -0.029 0.000 0.262 51 W C 1.173 177.709 176.519 0.027 0.000 1.241 51 W CA 0.165 57.517 57.345 0.012 0.000 1.232 51 W CB -1.286 28.165 29.460 -0.015 0.000 1.124 51 W HN -0.055 nan 8.180 nan 0.000 0.597 52 I N 1.393 121.816 120.570 -0.245 0.000 3.783 52 I HA 0.009 4.167 4.170 -0.019 0.000 0.310 52 I C 2.064 178.301 176.117 0.200 0.000 1.274 52 I CA 0.699 61.947 61.300 -0.086 0.000 1.294 52 I CB -0.226 37.558 38.000 -0.360 0.000 1.051 52 I HN -0.171 nan 8.210 nan 0.000 0.435 53 E N 0.046 120.317 120.200 0.118 0.000 2.333 53 E HA -0.174 4.164 4.350 -0.019 0.000 0.198 53 E C 1.048 177.764 176.600 0.194 0.000 1.007 53 E CA 0.533 57.015 56.400 0.137 0.000 0.845 53 E CB 0.053 29.759 29.700 0.010 0.000 0.766 53 E HN 0.427 nan 8.360 nan 0.000 0.507 54 Q N 0.502 120.414 119.800 0.188 0.000 2.220 54 Q HA 0.086 4.415 4.340 -0.019 0.000 0.205 54 Q C -0.173 175.944 176.000 0.194 0.000 0.865 54 Q CA 0.193 56.101 55.803 0.176 0.000 0.960 54 Q CB 0.537 29.349 28.738 0.124 0.000 1.097 54 Q HN 0.212 nan 8.270 nan 0.000 0.493 55 E N 0.271 120.606 120.200 0.226 0.000 2.408 55 E HA 0.171 4.510 4.350 -0.019 0.000 0.259 55 E C 0.379 177.137 176.600 0.264 0.000 1.110 55 E CA 0.115 56.564 56.400 0.081 0.000 0.929 55 E CB 0.727 30.173 29.700 -0.424 0.000 0.971 55 E HN 0.210 nan 8.360 nan 0.000 0.438 56 G N 1.583 110.507 108.800 0.206 0.000 2.621 56 G HA2 0.132 4.080 3.960 -0.019 0.000 0.271 56 G HA3 0.132 4.080 3.960 -0.019 0.000 0.271 56 G C -1.487 173.640 174.900 0.379 0.000 1.236 56 G CA -0.792 44.467 45.100 0.265 0.000 0.958 56 G HN 0.321 nan 8.290 nan 0.000 0.512 57 P HA -0.119 nan 4.420 nan 0.000 0.218 57 P C 1.332 178.775 177.300 0.239 0.000 1.148 57 P CA 0.879 64.163 63.100 0.307 0.000 0.822 57 P CB 0.309 32.130 31.700 0.201 0.000 0.784 58 E N -0.561 119.751 120.200 0.186 0.000 2.058 58 E HA -0.208 4.131 4.350 -0.019 0.000 0.194 58 E C 2.081 178.747 176.600 0.109 0.000 0.997 58 E CA 1.135 57.618 56.400 0.138 0.000 0.801 58 E CB -1.149 28.636 29.700 0.140 0.000 0.746 58 E HN 0.288 nan 8.360 nan 0.000 0.450 59 Y N -0.647 119.640 120.300 -0.022 0.000 2.089 59 Y HA -0.250 4.286 4.550 -0.023 0.000 0.282 59 Y C 2.244 177.987 175.900 -0.261 0.000 1.139 59 Y CA 2.276 60.253 58.100 -0.204 0.000 1.123 59 Y CB -0.776 37.462 38.460 -0.370 0.000 0.980 59 Y HN 0.068 nan 8.280 nan 0.000 0.493 60 W N 0.712 122.130 121.300 0.198 0.000 2.363 60 W HA -0.183 4.461 4.660 -0.026 0.000 0.296 60 W C 2.120 178.635 176.519 -0.006 0.000 1.212 60 W CA 1.002 58.396 57.345 0.082 0.000 1.260 60 W CB -0.275 29.276 29.460 0.152 0.000 1.131 60 W HN 0.101 nan 8.180 nan 0.000 0.530 61 D N -0.714 119.799 120.400 0.188 0.000 2.149 61 D HA -0.088 4.540 4.640 -0.019 0.000 0.201 61 D C 2.383 178.687 176.300 0.007 0.000 0.972 61 D CA 1.684 55.745 54.000 0.101 0.000 0.835 61 D CB -1.100 39.755 40.800 0.093 0.000 0.966 61 D HN 0.210 nan 8.370 nan 0.000 0.476 62 G N 1.069 109.836 108.800 -0.055 0.000 2.404 62 G HA2 -0.223 3.725 3.960 -0.019 0.000 0.215 62 G HA3 -0.223 3.725 3.960 -0.019 0.000 0.215 62 G C 1.544 176.329 174.900 -0.191 0.000 1.174 62 G CA 0.457 45.485 45.100 -0.119 0.000 0.780 62 G HN 0.125 nan 8.290 nan 0.000 0.537 63 E N 0.492 120.510 120.200 -0.302 0.000 2.106 63 E HA -0.070 4.269 4.350 -0.019 0.000 0.192 63 E C 2.778 179.273 176.600 -0.174 0.000 0.984 63 E CA 1.168 57.374 56.400 -0.324 0.000 0.806 63 E CB -0.791 28.605 29.700 -0.507 0.000 0.750 63 E HN 0.309 nan 8.360 nan 0.000 0.458 64 T N 1.326 115.844 114.554 -0.060 0.000 2.720 64 T HA -0.180 4.158 4.350 -0.019 0.000 0.268 64 T C 1.939 176.571 174.700 -0.114 0.000 1.037 64 T CA 1.539 63.623 62.100 -0.027 0.000 1.144 64 T CB -0.098 68.823 68.868 0.088 0.000 0.864 64 T HN 0.163 nan 8.240 nan 0.000 0.444 65 R N 1.096 121.543 120.500 -0.089 0.000 2.070 65 R HA -0.082 4.246 4.340 -0.019 0.000 0.233 65 R C 2.299 178.525 176.300 -0.122 0.000 1.137 65 R CA 1.529 57.575 56.100 -0.091 0.000 0.945 65 R CB -0.080 30.182 30.300 -0.064 0.000 0.845 65 R HN 0.311 nan 8.270 nan 0.000 0.430 66 K N -0.133 120.185 120.400 -0.136 0.000 2.097 66 K HA -0.079 4.229 4.320 -0.019 0.000 0.205 66 K C 2.014 178.526 176.600 -0.146 0.000 1.050 66 K CA 1.149 57.369 56.287 -0.112 0.000 0.938 66 K CB -0.143 32.276 32.500 -0.134 0.000 0.718 66 K HN 0.081 nan 8.250 nan 0.000 0.442 67 V N 1.780 121.524 119.914 -0.284 0.000 2.427 67 V HA -0.228 3.881 4.120 -0.019 0.000 0.248 67 V C 1.739 177.588 176.094 -0.409 0.000 1.051 67 V CA 1.754 63.840 62.300 -0.356 0.000 1.048 67 V CB -0.141 31.477 31.823 -0.342 0.000 0.666 67 V HN 0.234 nan 8.190 nan 0.000 0.456 68 K N -0.018 120.111 120.400 -0.452 0.000 2.148 68 K HA -0.012 4.296 4.320 -0.019 0.000 0.204 68 K C 2.220 178.667 176.600 -0.255 0.000 1.050 68 K CA 1.257 57.304 56.287 -0.400 0.000 0.942 68 K CB -0.382 31.961 32.500 -0.261 0.000 0.724 68 K HN 0.544 nan 8.250 nan 0.000 0.446 69 A N 0.960 123.683 122.820 -0.163 0.000 1.902 69 A HA -0.203 4.105 4.320 -0.019 0.000 0.217 69 A C 1.633 179.134 177.584 -0.137 0.000 1.181 69 A CA 1.602 53.567 52.037 -0.120 0.000 0.623 69 A CB -0.699 18.255 19.000 -0.077 0.000 0.818 69 A HN 0.264 nan 8.150 nan 0.000 0.443 70 H N -0.632 118.262 119.070 -0.293 0.000 2.387 70 H HA -0.071 4.473 4.556 -0.019 0.000 0.299 70 H C 2.605 177.649 175.328 -0.474 0.000 1.090 70 H CA 1.422 57.287 56.048 -0.305 0.000 1.332 70 H CB -0.383 29.187 29.762 -0.321 0.000 1.386 70 H HN 0.511 nan 8.280 nan 0.000 0.516 71 S N -0.211 115.025 115.700 -0.774 0.000 2.353 71 S HA -0.210 4.249 4.470 -0.019 0.000 0.222 71 S C 2.058 176.401 174.600 -0.429 0.000 1.035 71 S CA 1.316 58.804 58.200 -1.185 0.000 1.025 71 S CB -0.010 62.653 63.200 -0.895 0.000 0.902 71 S HN 0.363 nan 8.310 nan 0.000 0.440 72 Q N 0.468 120.110 119.800 -0.264 0.000 2.119 72 Q HA -0.066 4.262 4.340 -0.019 0.000 0.201 72 Q C 2.608 178.538 176.000 -0.118 0.000 0.972 72 Q CA 1.937 57.654 55.803 -0.142 0.000 0.847 72 Q CB -1.379 27.289 28.738 -0.116 0.000 0.903 72 Q HN 0.908 nan 8.270 nan 0.000 0.433 73 T N -2.613 111.856 114.554 -0.143 0.000 2.821 73 T HA -0.164 4.175 4.350 -0.019 0.000 0.267 73 T C 1.519 176.136 174.700 -0.139 0.000 1.046 73 T CA 1.534 63.544 62.100 -0.149 0.000 1.139 73 T CB -0.403 68.345 68.868 -0.201 0.000 0.871 73 T HN 0.314 nan 8.240 nan 0.000 0.454 74 H N 1.540 120.562 119.070 -0.080 0.000 2.457 74 H HA 0.101 4.648 4.556 -0.016 0.000 0.294 74 H C 2.507 177.839 175.328 0.007 0.000 1.064 74 H CA 1.728 57.785 56.048 0.014 0.000 1.330 74 H CB -0.109 29.696 29.762 0.071 0.000 1.395 74 H HN 0.556 nan 8.280 nan 0.000 0.541 75 R N 0.173 120.713 120.500 0.067 0.000 2.153 75 R HA -0.013 4.315 4.340 -0.019 0.000 0.218 75 R C 1.454 177.751 176.300 -0.006 0.000 1.072 75 R CA 0.964 57.090 56.100 0.043 0.000 0.990 75 R CB -0.341 29.972 30.300 0.021 0.000 0.889 75 R HN 0.101 nan 8.270 nan 0.000 0.452 76 V N 1.831 121.720 119.914 -0.043 0.000 2.379 76 V HA -0.175 3.933 4.120 -0.019 0.000 0.245 76 V C 1.500 177.528 176.094 -0.110 0.000 1.044 76 V CA 1.976 64.232 62.300 -0.074 0.000 1.036 76 V CB -0.411 31.362 31.823 -0.084 0.000 0.664 76 V HN 0.332 nan 8.190 nan 0.000 0.453 77 D N 0.292 120.623 120.400 -0.115 0.000 2.133 77 D HA -0.195 4.433 4.640 -0.019 0.000 0.195 77 D C 2.123 178.311 176.300 -0.187 0.000 0.997 77 D CA 1.345 55.243 54.000 -0.170 0.000 0.840 77 D CB -0.312 40.414 40.800 -0.124 0.000 0.947 77 D HN 0.325 nan 8.370 nan 0.000 0.452 78 L N 0.425 121.606 121.223 -0.070 0.000 2.042 78 L HA -0.134 4.194 4.340 -0.019 0.000 0.210 78 L C 2.552 179.358 176.870 -0.108 0.000 1.076 78 L CA 1.530 56.344 54.840 -0.042 0.000 0.749 78 L CB -0.622 41.479 42.059 0.070 0.000 0.893 78 L HN 0.111 nan 8.230 nan 0.000 0.432 79 G N -1.167 107.568 108.800 -0.109 0.000 2.404 79 G HA2 -0.220 3.729 3.960 -0.019 0.000 0.215 79 G HA3 -0.220 3.729 3.960 -0.019 0.000 0.215 79 G C 1.536 176.302 174.900 -0.224 0.000 1.174 79 G CA 1.132 46.158 45.100 -0.124 0.000 0.780 79 G HN 0.289 nan 8.290 nan 0.000 0.537 80 T N 1.555 115.918 114.554 -0.318 0.000 2.665 80 T HA -0.109 4.229 4.350 -0.019 0.000 0.268 80 T C 2.421 176.638 174.700 -0.804 0.000 1.035 80 T CA 1.206 62.972 62.100 -0.555 0.000 1.151 80 T CB -0.255 68.272 68.868 -0.568 0.000 0.862 80 T HN 0.138 nan 8.240 nan 0.000 0.438 81 L N 0.276 121.111 121.223 -0.647 0.000 2.093 81 L HA 0.012 4.341 4.340 -0.019 0.000 0.208 81 L C 2.857 179.617 176.870 -0.183 0.000 1.085 81 L CA 1.106 55.617 54.840 -0.548 0.000 0.755 81 L CB -0.457 41.004 42.059 -0.997 0.000 0.904 81 L HN 0.136 nan 8.230 nan 0.000 0.435 82 R N 0.281 120.666 120.500 -0.192 0.000 2.105 82 R HA -0.167 4.161 4.340 -0.019 0.000 0.239 82 R C 2.185 178.474 176.300 -0.017 0.000 1.135 82 R CA 1.599 57.655 56.100 -0.072 0.000 0.967 82 R CB -0.470 29.779 30.300 -0.085 0.000 0.861 82 R HN 0.407 nan 8.270 nan 0.000 0.442 83 G N -0.312 108.429 108.800 -0.098 0.000 2.404 83 G HA2 -0.250 3.698 3.960 -0.019 0.000 0.215 83 G HA3 -0.250 3.698 3.960 -0.019 0.000 0.215 83 G C 0.945 175.870 174.900 0.041 0.000 1.174 83 G CA 0.492 45.559 45.100 -0.055 0.000 0.780 83 G HN 0.293 nan 8.290 nan 0.000 0.537 84 Y N -0.158 120.066 120.300 -0.127 0.000 2.274 84 Y HA -0.022 4.516 4.550 -0.020 0.000 0.290 84 Y C 2.045 177.719 175.900 -0.376 0.000 1.145 84 Y CA 0.042 57.974 58.100 -0.280 0.000 1.203 84 Y CB -0.703 37.501 38.460 -0.425 0.000 0.984 84 Y HN 0.331 nan 8.280 nan 0.000 0.533 85 Y N -0.519 119.862 120.300 0.135 0.000 2.457 85 Y HA 0.126 4.665 4.550 -0.018 0.000 0.263 85 Y C 0.879 176.820 175.900 0.068 0.000 1.164 85 Y CA -0.337 57.829 58.100 0.110 0.000 1.274 85 Y CB -0.503 38.047 38.460 0.150 0.000 1.097 85 Y HN 0.083 nan 8.280 nan 0.000 0.523 86 N N 1.722 120.505 118.700 0.139 0.000 2.686 86 N HA -0.243 4.486 4.740 -0.019 0.000 0.261 86 N C -0.810 174.761 175.510 0.101 0.000 1.001 86 N CA 0.402 53.506 53.050 0.091 0.000 0.764 86 N CB -0.491 38.035 38.487 0.067 0.000 0.898 86 N HN 0.486 nan 8.380 nan 0.000 0.544 87 Q N -0.226 119.633 119.800 0.099 0.000 2.204 87 Q HA 0.485 4.814 4.340 -0.019 0.000 0.254 87 Q C -0.077 175.968 176.000 0.075 0.000 0.981 87 Q CA -0.840 55.017 55.803 0.091 0.000 0.897 87 Q CB 1.515 30.282 28.738 0.048 0.000 1.273 87 Q HN 0.327 nan 8.270 nan 0.000 0.464 88 S N 0.016 115.777 115.700 0.101 0.000 2.592 88 S HA -0.015 4.444 4.470 -0.019 0.000 0.271 88 S C 0.752 175.414 174.600 0.103 0.000 1.326 88 S CA -0.208 58.046 58.200 0.090 0.000 1.024 88 S CB 0.879 64.131 63.200 0.087 0.000 0.921 88 S HN 0.694 nan 8.310 nan 0.000 0.527 89 E N 2.752 122.997 120.200 0.073 0.000 2.347 89 E HA 0.106 4.445 4.350 -0.019 0.000 0.196 89 E C 1.660 178.307 176.600 0.078 0.000 1.008 89 E CA 1.241 57.682 56.400 0.070 0.000 0.852 89 E CB -0.323 29.404 29.700 0.044 0.000 0.783 89 E HN 0.664 nan 8.360 nan 0.000 0.505 90 A N -0.099 122.765 122.820 0.072 0.000 2.119 90 A HA 0.243 4.551 4.320 -0.019 0.000 0.217 90 A C 1.349 178.963 177.584 0.051 0.000 1.153 90 A CA 0.862 52.931 52.037 0.054 0.000 0.692 90 A CB -0.323 18.701 19.000 0.040 0.000 0.799 90 A HN 0.247 nan 8.150 nan 0.000 0.458 91 G N -0.934 107.916 108.800 0.083 0.000 2.417 91 G HA2 0.441 4.389 3.960 -0.019 0.000 0.334 91 G HA3 0.441 4.389 3.960 -0.019 0.000 0.334 91 G C -0.311 174.568 174.900 -0.034 0.000 1.150 91 G CA 0.046 45.143 45.100 -0.006 0.000 0.923 91 G HN 0.156 nan 8.290 nan 0.000 0.485 92 S N 0.111 115.717 115.700 -0.157 0.000 2.548 92 S HA 0.463 4.922 4.470 -0.019 0.000 0.277 92 S C -0.432 173.940 174.600 -0.381 0.000 1.315 92 S CA -0.321 57.799 58.200 -0.133 0.000 1.050 92 S CB 0.113 63.261 63.200 -0.088 0.000 0.918 92 S HN 0.595 nan 8.310 nan 0.000 0.497 93 H N 0.932 120.015 119.070 0.022 0.000 2.895 93 H HA 0.490 5.034 4.556 -0.020 0.000 0.373 93 H C -0.672 174.686 175.328 0.050 0.000 1.174 93 H CA -0.623 55.422 56.048 -0.006 0.000 1.144 93 H CB 2.058 31.875 29.762 0.090 0.000 1.793 93 H HN 0.505 nan 8.280 nan 0.000 0.551 94 T N 2.061 116.683 114.554 0.113 0.000 2.824 94 T HA 0.474 4.813 4.350 -0.019 0.000 0.282 94 T C -0.713 174.141 174.700 0.257 0.000 0.993 94 T CA -0.724 61.459 62.100 0.138 0.000 0.967 94 T CB 1.091 69.988 68.868 0.048 0.000 0.960 94 T HN 0.204 nan 8.240 nan 0.000 0.441 95 V N 3.642 123.740 119.914 0.308 0.000 2.555 95 V HA 0.529 4.637 4.120 -0.019 0.000 0.302 95 V C -0.358 175.914 176.094 0.297 0.000 1.038 95 V CA -0.840 61.688 62.300 0.379 0.000 0.887 95 V CB 1.794 33.888 31.823 0.451 0.000 0.991 95 V HN 0.827 nan 8.190 nan 0.000 0.434 96 Q N 3.040 123.011 119.800 0.285 0.000 2.375 96 Q HA 0.684 5.012 4.340 -0.019 0.000 0.271 96 Q C -0.835 175.279 176.000 0.189 0.000 1.074 96 Q CA -0.751 55.179 55.803 0.213 0.000 0.808 96 Q CB 3.277 32.117 28.738 0.169 0.000 1.327 96 Q HN 0.673 nan 8.270 nan 0.000 0.441 97 R N 2.409 123.007 120.500 0.163 0.000 2.621 97 R HA 0.591 4.920 4.340 -0.019 0.000 0.284 97 R C -1.669 174.792 176.300 0.268 0.000 0.998 97 R CA -0.582 55.525 56.100 0.011 0.000 0.895 97 R CB 1.616 31.816 30.300 -0.168 0.000 1.195 97 R HN 0.595 nan 8.270 nan 0.000 0.450 98 M N 5.235 124.965 119.600 0.217 0.000 2.393 98 M HA 0.374 4.842 4.480 -0.019 0.000 0.299 98 M C -2.065 174.426 176.300 0.318 0.000 1.103 98 M CA -0.655 54.756 55.300 0.185 0.000 0.910 98 M CB 1.784 34.509 32.600 0.207 0.000 1.659 98 M HN 0.726 nan 8.290 nan 0.000 0.445 99 Y N 1.509 121.977 120.300 0.279 0.000 2.625 99 Y HA 0.941 5.486 4.550 -0.008 0.000 0.338 99 Y C -0.473 175.647 175.900 0.366 0.000 1.123 99 Y CA -0.447 57.895 58.100 0.403 0.000 1.046 99 Y CB 1.064 39.850 38.460 0.543 0.000 1.299 99 Y HN 0.978 nan 8.280 nan 0.000 0.464 100 G N -0.664 108.564 108.800 0.714 0.000 2.333 100 G HA2 0.482 4.430 3.960 -0.019 0.000 0.288 100 G HA3 0.482 4.430 3.960 -0.019 0.000 0.288 100 G C -1.505 173.714 174.900 0.530 0.000 1.286 100 G CA -0.360 45.064 45.100 0.540 0.000 0.865 100 G HN 1.754 nan 8.290 nan 0.000 0.506 101 c N -1.308 117.522 118.600 0.382 0.000 3.241 101 c HA 0.922 5.481 4.570 -0.019 0.000 0.312 101 c C -1.674 172.532 174.090 0.194 0.000 1.350 101 c CA -1.146 55.371 56.329 0.314 0.000 1.415 101 c CB 1.696 44.370 42.510 0.273 0.000 1.770 101 c HN 0.821 nan 8.230 nan 0.000 0.466 102 D N 0.809 121.257 120.400 0.079 0.000 2.619 102 D HA 0.667 5.296 4.640 -0.019 0.000 0.241 102 D C -0.467 175.772 176.300 -0.102 0.000 1.087 102 D CA -0.089 53.917 54.000 0.011 0.000 0.851 102 D CB 2.181 43.000 40.800 0.031 0.000 1.474 102 D HN 1.010 nan 8.370 nan 0.000 0.478 103 V N -1.416 118.468 119.914 -0.050 0.000 2.769 103 V HA 0.953 5.061 4.120 -0.019 0.000 0.312 103 V C 0.652 176.747 176.094 0.002 0.000 1.061 103 V CA -0.723 61.558 62.300 -0.032 0.000 0.931 103 V CB 1.526 33.344 31.823 -0.009 0.000 1.010 103 V HN 0.516 nan 8.190 nan 0.000 0.433 104 G N 1.614 110.436 108.800 0.037 0.000 2.516 104 G HA2 0.371 4.320 3.960 -0.019 0.000 0.276 104 G HA3 0.371 4.320 3.960 -0.019 0.000 0.276 104 G C 1.041 176.036 174.900 0.159 0.000 1.390 104 G CA 0.129 45.265 45.100 0.059 0.000 1.050 104 G HN 1.456 nan 8.290 nan 0.000 0.519 105 S N -0.399 115.379 115.700 0.131 0.000 2.428 105 S HA -0.125 4.333 4.470 -0.019 0.000 0.230 105 S C 1.526 176.253 174.600 0.211 0.000 1.014 105 S CA 1.563 59.869 58.200 0.176 0.000 0.957 105 S CB -0.166 63.079 63.200 0.075 0.000 0.784 105 S HN 0.665 nan 8.310 nan 0.000 0.499 106 D N -0.714 119.782 120.400 0.159 0.000 2.363 106 D HA -0.117 4.511 4.640 -0.019 0.000 0.226 106 D C -0.075 176.373 176.300 0.246 0.000 1.020 106 D CA -0.074 53.992 54.000 0.110 0.000 0.892 106 D CB -0.810 40.033 40.800 0.073 0.000 0.900 106 D HN 0.456 nan 8.370 nan 0.000 0.531 107 W N 0.688 122.009 121.300 0.035 0.000 3.834 107 W HA -0.233 4.419 4.660 -0.013 0.000 0.320 107 W C -0.225 176.317 176.519 0.038 0.000 1.201 107 W CA -0.517 56.854 57.345 0.043 0.000 0.701 107 W CB -2.643 26.833 29.460 0.026 0.000 2.264 107 W HN 0.078 nan 8.180 nan 0.000 1.413 108 R N 0.118 120.749 120.500 0.218 0.000 2.500 108 R HA 0.456 4.785 4.340 -0.019 0.000 0.277 108 R C 0.415 176.802 176.300 0.145 0.000 1.026 108 R CA -1.127 55.075 56.100 0.170 0.000 1.058 108 R CB 0.483 30.865 30.300 0.137 0.000 1.078 108 R HN -0.124 nan 8.270 nan 0.000 0.509 109 F N 2.584 122.561 119.950 0.046 0.000 2.623 109 F HA -0.123 4.393 4.527 -0.018 0.000 0.386 109 F C 0.444 176.263 175.800 0.031 0.000 1.068 109 F CA 0.410 58.429 58.000 0.030 0.000 1.265 109 F CB 0.431 39.438 39.000 0.013 0.000 1.026 109 F HN 0.426 nan 8.300 nan 0.000 0.568 110 L N 5.139 125.852 121.223 -0.850 0.000 2.666 110 L HA 0.469 4.797 4.340 -0.019 0.000 0.184 110 L C -0.021 176.316 176.870 -0.888 0.000 1.092 110 L CA 0.545 55.015 54.840 -0.616 0.000 0.857 110 L CB -0.128 41.770 42.059 -0.269 0.000 1.281 110 L HN 0.655 nan 8.230 nan 0.000 0.489 111 R N -1.242 118.740 120.500 -0.862 0.000 2.771 111 R HA 0.658 4.986 4.340 -0.019 0.000 0.274 111 R C -1.171 174.870 176.300 -0.431 0.000 0.987 111 R CA -0.318 55.443 56.100 -0.565 0.000 0.908 111 R CB 1.922 32.063 30.300 -0.265 0.000 1.213 111 R HN 0.295 nan 8.270 nan 0.000 0.468 112 G N 1.212 109.858 108.800 -0.256 0.000 2.571 112 G HA2 0.603 4.551 3.960 -0.019 0.000 0.304 112 G HA3 0.603 4.551 3.960 -0.019 0.000 0.304 112 G C -1.911 172.818 174.900 -0.285 0.000 1.314 112 G CA -0.276 44.857 45.100 0.054 0.000 0.975 112 G HN 0.370 nan 8.290 nan 0.000 0.485 113 Y N -0.406 120.071 120.300 0.294 0.000 2.477 113 Y HA 0.636 5.184 4.550 -0.004 0.000 0.347 113 Y C -0.343 175.821 175.900 0.440 0.000 0.981 113 Y CA -0.869 57.414 58.100 0.305 0.000 1.033 113 Y CB 3.011 41.624 38.460 0.256 0.000 1.245 113 Y HN 0.781 nan 8.280 nan 0.000 0.455 114 H N 2.392 121.747 119.070 0.475 0.000 3.287 114 H HA 0.411 4.957 4.556 -0.018 0.000 0.330 114 H C -1.610 174.076 175.328 0.596 0.000 1.064 114 H CA -0.527 55.834 56.048 0.522 0.000 1.544 114 H CB 0.869 30.890 29.762 0.432 0.000 1.918 114 H HN 0.695 nan 8.280 nan 0.000 0.477 115 Q N 3.498 123.444 119.800 0.243 0.000 2.418 115 Q HA 0.402 4.731 4.340 -0.019 0.000 0.282 115 Q C -1.784 174.417 176.000 0.335 0.000 1.044 115 Q CA -1.153 54.877 55.803 0.378 0.000 0.813 115 Q CB 2.414 31.382 28.738 0.383 0.000 1.428 115 Q HN 0.399 nan 8.270 nan 0.000 0.402 116 Y N -0.317 120.169 120.300 0.310 0.000 2.536 116 Y HA 0.821 5.363 4.550 -0.013 0.000 0.347 116 Y C -0.602 175.510 175.900 0.352 0.000 1.000 116 Y CA -0.550 57.753 58.100 0.338 0.000 1.051 116 Y CB 2.831 41.517 38.460 0.378 0.000 1.259 116 Y HN 0.912 nan 8.280 nan 0.000 0.468 117 A N 1.722 124.825 122.820 0.473 0.000 2.435 117 A HA 0.706 5.014 4.320 -0.019 0.000 0.304 117 A C -2.457 175.361 177.584 0.389 0.000 1.064 117 A CA -0.667 51.605 52.037 0.392 0.000 0.727 117 A CB 1.248 20.405 19.000 0.261 0.000 1.284 117 A HN 0.596 nan 8.150 nan 0.000 0.415 118 Y N 1.328 121.727 120.300 0.165 0.000 2.350 118 Y HA 0.407 4.945 4.550 -0.021 0.000 0.338 118 Y C -0.158 175.761 175.900 0.033 0.000 0.961 118 Y CA -1.189 56.934 58.100 0.039 0.000 1.100 118 Y CB 1.145 39.541 38.460 -0.108 0.000 1.179 118 Y HN 0.890 nan 8.280 nan 0.000 0.454 119 D N 4.642 124.844 120.400 -0.330 0.000 2.692 119 D HA -0.195 4.434 4.640 -0.019 0.000 0.233 119 D C 1.159 177.385 176.300 -0.124 0.000 1.172 119 D CA 1.926 55.745 54.000 -0.302 0.000 0.636 119 D CB -1.022 39.479 40.800 -0.498 0.000 1.028 119 D HN 1.240 nan 8.370 nan 0.000 0.419 120 G N -0.186 108.600 108.800 -0.024 0.000 2.159 120 G HA2 -0.348 3.600 3.960 -0.019 0.000 0.256 120 G HA3 -0.348 3.600 3.960 -0.019 0.000 0.256 120 G C 0.199 175.126 174.900 0.045 0.000 0.977 120 G CA 0.935 46.044 45.100 0.015 0.000 0.652 120 G HN 0.735 nan 8.290 nan 0.000 0.531 121 K N 0.014 120.460 120.400 0.077 0.000 2.375 121 K HA 0.625 4.934 4.320 -0.019 0.000 0.249 121 K C -1.004 175.712 176.600 0.193 0.000 0.942 121 K CA -1.155 55.199 56.287 0.111 0.000 0.806 121 K CB 1.806 34.360 32.500 0.090 0.000 1.227 121 K HN -0.116 nan 8.250 nan 0.000 0.430 122 D N 1.790 122.302 120.400 0.187 0.000 2.658 122 D HA -0.119 4.510 4.640 -0.019 0.000 0.230 122 D C -0.278 176.196 176.300 0.290 0.000 1.118 122 D CA 0.606 54.746 54.000 0.233 0.000 0.848 122 D CB 0.173 41.079 40.800 0.177 0.000 1.160 122 D HN 0.611 nan 8.370 nan 0.000 0.497 123 Y N 2.897 123.325 120.300 0.214 0.000 2.624 123 Y HA 0.384 4.922 4.550 -0.021 0.000 0.260 123 Y C 0.264 176.246 175.900 0.136 0.000 1.090 123 Y CA 0.073 58.288 58.100 0.192 0.000 1.347 123 Y CB 0.595 39.197 38.460 0.237 0.000 1.349 123 Y HN 0.437 nan 8.280 nan 0.000 0.502 124 I N 0.687 121.371 120.570 0.189 0.000 2.827 124 I HA 0.669 4.828 4.170 -0.019 0.000 0.298 124 I C -1.845 174.522 176.117 0.417 0.000 1.235 124 I CA -1.026 60.341 61.300 0.111 0.000 1.021 124 I CB 2.053 39.943 38.000 -0.184 0.000 1.259 124 I HN 0.176 nan 8.210 nan 0.000 0.427 125 A N 6.281 129.389 122.820 0.479 0.000 2.422 125 A HA 0.649 4.957 4.320 -0.019 0.000 0.302 125 A C -1.606 176.352 177.584 0.623 0.000 1.041 125 A CA -0.541 51.823 52.037 0.545 0.000 0.708 125 A CB 1.595 20.809 19.000 0.357 0.000 1.257 125 A HN 0.660 nan 8.150 nan 0.000 0.414 126 L N 1.939 123.482 121.223 0.533 0.000 2.410 126 L HA 0.308 4.637 4.340 -0.019 0.000 0.273 126 L C 0.420 177.280 176.870 -0.018 0.000 1.152 126 L CA 0.582 55.383 54.840 -0.065 0.000 0.855 126 L CB 0.049 42.047 42.059 -0.103 0.000 1.129 126 L HN 0.701 nan 8.230 nan 0.000 0.463 127 K N 3.432 123.756 120.400 -0.127 0.000 2.102 127 K HA 0.076 4.384 4.320 -0.019 0.000 0.244 127 K C 0.811 177.364 176.600 -0.079 0.000 1.021 127 K CA -0.326 55.931 56.287 -0.051 0.000 0.913 127 K CB 0.672 33.146 32.500 -0.043 0.000 1.062 127 K HN 0.701 nan 8.250 nan 0.000 0.485 128 E N 1.321 121.491 120.200 -0.051 0.000 2.160 128 E HA -0.247 4.092 4.350 -0.019 0.000 0.195 128 E C 1.142 177.717 176.600 -0.041 0.000 0.991 128 E CA 1.753 58.115 56.400 -0.063 0.000 0.810 128 E CB 0.086 29.761 29.700 -0.040 0.000 0.742 128 E HN 0.604 nan 8.360 nan 0.000 0.466 129 D N 0.561 120.934 120.400 -0.046 0.000 2.310 129 D HA -0.217 4.412 4.640 -0.019 0.000 0.212 129 D C 1.176 177.437 176.300 -0.065 0.000 0.965 129 D CA 0.646 54.622 54.000 -0.040 0.000 0.879 129 D CB -0.409 40.366 40.800 -0.043 0.000 0.921 129 D HN 0.410 nan 8.370 nan 0.000 0.510 130 L N -1.422 119.734 121.223 -0.112 0.000 4.001 130 L HA -0.278 4.051 4.340 -0.019 0.000 0.413 130 L C 1.188 177.940 176.870 -0.196 0.000 1.185 130 L CA 0.470 55.213 54.840 -0.161 0.000 0.963 130 L CB -1.566 40.443 42.059 -0.084 0.000 1.976 130 L HN 0.164 nan 8.230 nan 0.000 0.939 131 R N -1.056 119.322 120.500 -0.202 0.000 2.513 131 R HA 0.180 4.509 4.340 -0.019 0.000 0.245 131 R C 0.825 176.994 176.300 -0.218 0.000 0.908 131 R CA 0.771 56.775 56.100 -0.159 0.000 1.023 131 R CB 0.989 31.245 30.300 -0.072 0.000 1.338 131 R HN 0.490 nan 8.270 nan 0.000 0.575 132 S N -1.176 114.345 115.700 -0.298 0.000 2.709 132 S HA 0.585 5.043 4.470 -0.019 0.000 0.302 132 S C -1.279 173.038 174.600 -0.472 0.000 1.127 132 S CA -0.869 57.173 58.200 -0.264 0.000 0.905 132 S CB 1.442 64.605 63.200 -0.062 0.000 1.151 132 S HN 0.182 nan 8.310 nan 0.000 0.510 133 W N -0.074 121.286 121.300 0.101 0.000 2.844 133 W HA 0.572 5.218 4.660 -0.022 0.000 0.340 133 W C -0.690 175.869 176.519 0.068 0.000 1.093 133 W CA -0.590 56.826 57.345 0.119 0.000 1.212 133 W CB 2.278 31.819 29.460 0.135 0.000 1.422 133 W HN 0.566 nan 8.180 nan 0.000 0.515 134 T N 2.673 117.426 114.554 0.331 0.000 2.756 134 T HA 0.667 5.006 4.350 -0.019 0.000 0.290 134 T C -0.501 174.271 174.700 0.119 0.000 0.985 134 T CA -0.393 61.815 62.100 0.181 0.000 0.955 134 T CB 0.722 69.683 68.868 0.155 0.000 0.930 134 T HN 0.471 nan 8.240 nan 0.000 0.451 135 A N 2.022 124.849 122.820 0.012 0.000 2.335 135 A HA 0.804 5.112 4.320 -0.019 0.000 0.304 135 A C 0.863 178.387 177.584 -0.100 0.000 1.118 135 A CA -0.622 51.335 52.037 -0.134 0.000 0.757 135 A CB 1.051 19.898 19.000 -0.254 0.000 1.188 135 A HN 0.873 nan 8.150 nan 0.000 0.460 136 A N 1.978 124.744 122.820 -0.091 0.000 1.887 136 A HA 0.269 4.577 4.320 -0.019 0.000 0.210 136 A C 0.656 178.210 177.584 -0.050 0.000 1.221 136 A CA 0.774 52.789 52.037 -0.037 0.000 0.635 136 A CB -0.333 18.675 19.000 0.013 0.000 0.881 136 A HN 0.688 nan 8.150 nan 0.000 0.456 137 D N -1.024 119.337 120.400 -0.065 0.000 2.368 137 D HA 0.229 4.857 4.640 -0.019 0.000 0.240 137 D C 0.860 177.086 176.300 -0.124 0.000 1.169 137 D CA -0.078 53.899 54.000 -0.039 0.000 0.906 137 D CB 0.615 41.456 40.800 0.068 0.000 1.187 137 D HN 0.157 nan 8.370 nan 0.000 0.435 138 M N 1.584 121.121 119.600 -0.105 0.000 2.132 138 M HA -0.060 4.409 4.480 -0.019 0.000 0.263 138 M C 1.641 177.776 176.300 -0.274 0.000 1.065 138 M CA 1.528 56.732 55.300 -0.161 0.000 1.122 138 M CB -0.432 32.098 32.600 -0.116 0.000 1.365 138 M HN 0.468 nan 8.290 nan 0.000 0.411 139 A N -0.189 122.444 122.820 -0.311 0.000 1.902 139 A HA 0.040 4.348 4.320 -0.019 0.000 0.217 139 A C 2.332 179.620 177.584 -0.494 0.000 1.181 139 A CA 1.838 53.577 52.037 -0.497 0.000 0.623 139 A CB -1.442 17.120 19.000 -0.729 0.000 0.818 139 A HN 0.627 nan 8.150 nan 0.000 0.443 140 A N -1.121 121.458 122.820 -0.402 0.000 2.131 140 A HA -0.170 4.139 4.320 -0.019 0.000 0.220 140 A C 1.975 179.174 177.584 -0.641 0.000 1.158 140 A CA 1.655 53.272 52.037 -0.699 0.000 0.665 140 A CB -0.376 18.132 19.000 -0.821 0.000 0.795 140 A HN 0.500 nan 8.150 nan 0.000 0.460 141 Q N -0.548 118.916 119.800 -0.561 0.000 2.172 141 Q HA -0.082 4.246 4.340 -0.019 0.000 0.200 141 Q C 2.088 177.586 176.000 -0.838 0.000 0.964 141 Q CA 1.787 57.176 55.803 -0.690 0.000 0.855 141 Q CB -1.162 27.273 28.738 -0.505 0.000 0.918 141 Q HN 0.678 nan 8.270 nan 0.000 0.444 142 T N 0.931 115.091 114.554 -0.656 0.000 2.652 142 T HA -0.141 4.197 4.350 -0.019 0.000 0.267 142 T C 1.858 176.259 174.700 -0.498 0.000 1.039 142 T CA 2.046 63.819 62.100 -0.545 0.000 1.153 142 T CB -0.438 67.963 68.868 -0.778 0.000 0.863 142 T HN 0.354 nan 8.240 nan 0.000 0.428 143 T N 1.774 115.977 114.554 -0.585 0.000 2.684 143 T HA -0.132 4.206 4.350 -0.019 0.000 0.267 143 T C 1.958 176.070 174.700 -0.980 0.000 1.036 143 T CA 1.561 63.187 62.100 -0.790 0.000 1.148 143 T CB -0.263 68.135 68.868 -0.784 0.000 0.863 143 T HN 0.440 nan 8.240 nan 0.000 0.436 144 K N 0.143 120.053 120.400 -0.818 0.000 2.044 144 K HA -0.231 4.078 4.320 -0.019 0.000 0.210 144 K C 2.256 178.670 176.600 -0.311 0.000 1.049 144 K CA 1.623 57.545 56.287 -0.608 0.000 0.927 144 K CB -0.156 32.049 32.500 -0.491 0.000 0.713 144 K HN 0.395 nan 8.250 nan 0.000 0.443 145 H N 0.402 119.326 119.070 -0.243 0.000 2.389 145 H HA -0.018 4.527 4.556 -0.019 0.000 0.299 145 H C 1.959 177.221 175.328 -0.110 0.000 1.081 145 H CA 1.141 57.104 56.048 -0.141 0.000 1.345 145 H CB -0.061 29.618 29.762 -0.139 0.000 1.393 145 H HN 0.239 nan 8.280 nan 0.000 0.520 146 K N -0.202 120.173 120.400 -0.042 0.000 2.002 146 K HA -0.160 4.149 4.320 -0.019 0.000 0.209 146 K C 1.955 178.631 176.600 0.126 0.000 1.048 146 K CA 1.300 57.590 56.287 0.005 0.000 0.930 146 K CB -0.044 32.420 32.500 -0.059 0.000 0.714 146 K HN 0.205 nan 8.250 nan 0.000 0.438 147 W N 1.546 122.719 121.300 -0.212 0.000 2.402 147 W HA -0.053 4.594 4.660 -0.022 0.000 0.286 147 W C 1.779 178.221 176.519 -0.127 0.000 1.221 147 W CA 0.566 57.764 57.345 -0.246 0.000 1.257 147 W CB -0.637 28.474 29.460 -0.583 0.000 1.120 147 W HN 0.253 nan 8.180 nan 0.000 0.551 148 E N 0.064 120.335 120.200 0.119 0.000 2.031 148 E HA -0.155 4.183 4.350 -0.019 0.000 0.193 148 E C 2.395 178.911 176.600 -0.139 0.000 0.994 148 E CA 1.686 58.126 56.400 0.066 0.000 0.800 148 E CB -0.498 29.264 29.700 0.103 0.000 0.752 148 E HN 0.085 nan 8.360 nan 0.000 0.447 149 A N 1.278 124.061 122.820 -0.062 0.000 1.883 149 A HA -0.134 4.174 4.320 -0.019 0.000 0.217 149 A C 2.289 179.837 177.584 -0.059 0.000 1.186 149 A CA 1.816 53.814 52.037 -0.066 0.000 0.624 149 A CB -0.636 18.366 19.000 0.004 0.000 0.822 149 A HN 0.295 nan 8.150 nan 0.000 0.444 150 A N -2.327 120.491 122.820 -0.003 0.000 2.235 150 A HA 0.146 4.455 4.320 -0.019 0.000 0.208 150 A C 0.682 178.325 177.584 0.098 0.000 1.172 150 A CA 0.610 52.686 52.037 0.065 0.000 0.786 150 A CB -0.675 18.356 19.000 0.053 0.000 0.804 150 A HN 0.641 nan 8.150 nan 0.000 0.479 151 H N -1.922 117.194 119.070 0.078 0.000 2.770 151 H HA -0.141 4.403 4.556 -0.020 0.000 0.309 151 H C 1.238 176.593 175.328 0.046 0.000 1.206 151 H CA 0.561 56.654 56.048 0.074 0.000 1.147 151 H CB -1.955 27.828 29.762 0.036 0.000 1.422 151 H HN 0.297 nan 8.280 nan 0.000 0.420 152 V N 0.034 119.992 119.914 0.073 0.000 2.332 152 V HA -0.308 3.800 4.120 -0.019 0.000 0.248 152 V C 2.621 178.753 176.094 0.063 0.000 1.055 152 V CA 2.231 64.501 62.300 -0.050 0.000 1.038 152 V CB -0.594 31.019 31.823 -0.350 0.000 0.651 152 V HN 0.722 nan 8.190 nan 0.000 0.450 153 A N -0.332 122.646 122.820 0.263 0.000 1.902 153 A HA -0.255 4.053 4.320 -0.019 0.000 0.217 153 A C 2.102 179.699 177.584 0.022 0.000 1.181 153 A CA 1.990 54.106 52.037 0.132 0.000 0.623 153 A CB -0.499 18.516 19.000 0.026 0.000 0.818 153 A HN 0.578 nan 8.150 nan 0.000 0.443 154 E N -0.023 120.216 120.200 0.065 0.000 2.085 154 E HA -0.229 4.109 4.350 -0.019 0.000 0.194 154 E C 2.271 178.870 176.600 -0.002 0.000 0.994 154 E CA 1.761 58.181 56.400 0.034 0.000 0.801 154 E CB -0.248 29.497 29.700 0.075 0.000 0.743 154 E HN 0.761 nan 8.360 nan 0.000 0.453 155 Q N 0.002 119.793 119.800 -0.014 0.000 2.084 155 Q HA -0.136 4.193 4.340 -0.019 0.000 0.202 155 Q C 2.322 178.291 176.000 -0.052 0.000 0.978 155 Q CA 1.063 56.837 55.803 -0.047 0.000 0.844 155 Q CB -0.162 28.519 28.738 -0.096 0.000 0.898 155 Q HN 0.308 nan 8.270 nan 0.000 0.426 156 L N 0.260 121.432 121.223 -0.085 0.000 2.046 156 L HA -0.187 4.142 4.340 -0.019 0.000 0.208 156 L C 2.716 179.595 176.870 0.014 0.000 1.077 156 L CA 1.098 55.895 54.840 -0.073 0.000 0.747 156 L CB -0.391 41.576 42.059 -0.153 0.000 0.896 156 L HN 0.209 nan 8.230 nan 0.000 0.432 157 R N 0.293 120.775 120.500 -0.031 0.000 2.083 157 R HA -0.208 4.121 4.340 -0.019 0.000 0.237 157 R C 2.341 178.599 176.300 -0.070 0.000 1.137 157 R CA 1.577 57.640 56.100 -0.062 0.000 0.951 157 R CB -0.289 29.962 30.300 -0.081 0.000 0.851 157 R HN 0.342 nan 8.270 nan 0.000 0.434 158 A N 0.294 123.093 122.820 -0.034 0.000 1.892 158 A HA -0.263 4.045 4.320 -0.019 0.000 0.218 158 A C 2.068 179.666 177.584 0.024 0.000 1.188 158 A CA 1.682 53.705 52.037 -0.022 0.000 0.631 158 A CB -1.041 17.959 19.000 -0.001 0.000 0.822 158 A HN 0.668 nan 8.150 nan 0.000 0.447 159 Y N 0.386 120.655 120.300 -0.052 0.000 2.163 159 Y HA -0.124 4.412 4.550 -0.023 0.000 0.288 159 Y C 1.949 177.870 175.900 0.036 0.000 1.136 159 Y CA 1.911 60.006 58.100 -0.008 0.000 1.147 159 Y CB -0.326 38.114 38.460 -0.034 0.000 0.987 159 Y HN 0.201 nan 8.280 nan 0.000 0.509 160 L N 0.044 121.270 121.223 0.005 0.000 2.093 160 L HA -0.172 4.156 4.340 -0.019 0.000 0.208 160 L C 2.237 179.044 176.870 -0.106 0.000 1.085 160 L CA 1.711 56.550 54.840 -0.001 0.000 0.755 160 L CB -0.474 41.704 42.059 0.199 0.000 0.904 160 L HN 0.273 nan 8.230 nan 0.000 0.435 161 E N -0.420 119.566 120.200 -0.357 0.000 2.299 161 E HA -0.036 4.302 4.350 -0.019 0.000 0.193 161 E C 1.729 178.182 176.600 -0.244 0.000 0.998 161 E CA 0.623 56.659 56.400 -0.606 0.000 0.851 161 E CB 0.105 29.412 29.700 -0.655 0.000 0.795 161 E HN 0.537 nan 8.360 nan 0.000 0.492 162 G N 0.442 109.152 108.800 -0.150 0.000 2.766 162 G HA2 -0.089 3.860 3.960 -0.019 0.000 0.206 162 G HA3 -0.089 3.860 3.960 -0.019 0.000 0.206 162 G C 1.301 176.176 174.900 -0.042 0.000 2.072 162 G CA 0.463 45.523 45.100 -0.067 0.000 0.798 162 G HN 0.038 nan 8.290 nan 0.000 0.703 163 T N 0.377 114.923 114.554 -0.014 0.000 2.684 163 T HA -0.321 4.017 4.350 -0.019 0.000 0.267 163 T C 2.257 176.969 174.700 0.021 0.000 1.032 163 T CA 1.723 63.873 62.100 0.083 0.000 1.155 163 T CB -0.814 68.132 68.868 0.129 0.000 0.857 163 T HN 0.379 nan 8.240 nan 0.000 0.457 164 c N 0.727 119.126 118.600 -0.336 0.000 2.453 164 c HA -0.009 4.549 4.570 -0.019 0.000 0.277 164 c C 2.807 176.919 174.090 0.036 0.000 1.262 164 c CA 0.541 56.755 56.329 -0.191 0.000 1.718 164 c CB -1.233 41.103 42.510 -0.289 0.000 2.031 164 c HN 0.424 nan 8.230 nan 0.000 0.480 165 V N 0.784 120.722 119.914 0.040 0.000 2.358 165 V HA -0.172 3.937 4.120 -0.019 0.000 0.246 165 V C 2.374 178.461 176.094 -0.012 0.000 1.047 165 V CA 2.320 64.654 62.300 0.056 0.000 1.035 165 V CB -0.739 31.169 31.823 0.142 0.000 0.658 165 V HN 0.601 nan 8.190 nan 0.000 0.452 166 E N -1.033 119.162 120.200 -0.007 0.000 2.038 166 E HA -0.274 4.064 4.350 -0.019 0.000 0.195 166 E C 2.012 178.462 176.600 -0.250 0.000 1.000 166 E CA 2.055 58.394 56.400 -0.102 0.000 0.803 166 E CB -0.237 29.420 29.700 -0.072 0.000 0.750 166 E HN 0.713 nan 8.360 nan 0.000 0.448 167 W N 0.494 121.654 121.300 -0.234 0.000 2.518 167 W HA -0.018 4.629 4.660 -0.021 0.000 0.273 167 W C 2.044 178.098 176.519 -0.775 0.000 1.247 167 W CA -0.009 57.039 57.345 -0.494 0.000 1.288 167 W CB -0.369 28.869 29.460 -0.371 0.000 1.107 167 W HN 0.117 nan 8.180 nan 0.000 0.586 168 L N 2.096 123.181 121.223 -0.231 0.000 1.989 168 L HA -0.207 4.121 4.340 -0.019 0.000 0.211 168 L C 2.593 179.236 176.870 -0.378 0.000 1.071 168 L CA 2.224 56.933 54.840 -0.218 0.000 0.749 168 L CB -1.109 40.884 42.059 -0.110 0.000 0.890 168 L HN 0.119 nan 8.230 nan 0.000 0.431 169 R N -0.551 119.717 120.500 -0.386 0.000 2.189 169 R HA -0.153 4.175 4.340 -0.019 0.000 0.218 169 R C 2.272 178.385 176.300 -0.312 0.000 1.074 169 R CA 1.160 56.981 56.100 -0.464 0.000 0.991 169 R CB -0.793 29.349 30.300 -0.263 0.000 0.883 169 R HN 0.407 nan 8.270 nan 0.000 0.457 170 R N 0.443 120.725 120.500 -0.364 0.000 2.091 170 R HA -0.172 4.156 4.340 -0.019 0.000 0.238 170 R C 1.348 177.524 176.300 -0.207 0.000 1.136 170 R CA 1.602 57.499 56.100 -0.338 0.000 0.959 170 R CB -0.294 29.667 30.300 -0.565 0.000 0.856 170 R HN 0.220 nan 8.270 nan 0.000 0.437 171 Y N 0.826 120.988 120.300 -0.231 0.000 2.242 171 Y HA -0.101 4.439 4.550 -0.017 0.000 0.291 171 Y C 2.138 177.660 175.900 -0.631 0.000 1.137 171 Y CA 0.675 58.544 58.100 -0.385 0.000 1.181 171 Y CB -0.640 37.585 38.460 -0.391 0.000 0.989 171 Y HN 0.046 nan 8.280 nan 0.000 0.527 172 L N -0.453 120.521 121.223 -0.415 0.000 2.017 172 L HA -0.217 4.112 4.340 -0.019 0.000 0.208 172 L C 2.472 179.191 176.870 -0.251 0.000 1.073 172 L CA 1.856 56.403 54.840 -0.490 0.000 0.745 172 L CB -0.401 41.164 42.059 -0.824 0.000 0.894 172 L HN 0.081 nan 8.230 nan 0.000 0.432 173 E N 0.320 120.454 120.200 -0.110 0.000 2.112 173 E HA -0.129 4.209 4.350 -0.019 0.000 0.190 173 E C 1.813 178.368 176.600 -0.075 0.000 0.979 173 E CA 1.154 57.545 56.400 -0.016 0.000 0.814 173 E CB -0.075 29.651 29.700 0.042 0.000 0.762 173 E HN 0.411 nan 8.360 nan 0.000 0.460 174 N N -0.980 117.662 118.700 -0.097 0.000 2.309 174 N HA -0.057 4.671 4.740 -0.019 0.000 0.182 174 N C 0.982 176.440 175.510 -0.086 0.000 1.018 174 N CA 0.822 53.850 53.050 -0.037 0.000 0.876 174 N CB 0.091 38.614 38.487 0.061 0.000 0.972 174 N HN 0.135 nan 8.380 nan 0.000 0.434 175 G N 0.623 109.197 108.800 -0.378 0.000 3.690 175 G HA2 0.020 3.969 3.960 -0.019 0.000 0.283 175 G HA3 0.020 3.969 3.960 -0.019 0.000 0.283 175 G C 0.935 175.580 174.900 -0.425 0.000 1.057 175 G CA -0.382 44.351 45.100 -0.611 0.000 0.821 175 G HN 0.089 nan 8.290 nan 0.000 0.526 176 K N 0.935 121.203 120.400 -0.221 0.000 2.107 176 K HA -0.232 4.076 4.320 -0.019 0.000 0.211 176 K C 1.969 178.532 176.600 -0.062 0.000 1.049 176 K CA 1.978 58.199 56.287 -0.111 0.000 0.927 176 K CB -0.056 32.422 32.500 -0.037 0.000 0.714 176 K HN 0.435 nan 8.250 nan 0.000 0.452 177 E N -0.592 119.585 120.200 -0.039 0.000 2.118 177 E HA -0.153 4.185 4.350 -0.019 0.000 0.195 177 E C 1.913 178.507 176.600 -0.010 0.000 0.992 177 E CA 1.860 58.258 56.400 -0.004 0.000 0.804 177 E CB -0.013 29.695 29.700 0.015 0.000 0.741 177 E HN 0.403 nan 8.360 nan 0.000 0.458 178 T N 0.905 115.434 114.554 -0.041 0.000 2.755 178 T HA 0.024 4.363 4.350 -0.019 0.000 0.251 178 T C 1.948 176.605 174.700 -0.072 0.000 1.044 178 T CA 0.590 62.658 62.100 -0.052 0.000 1.154 178 T CB -0.153 68.752 68.868 0.061 0.000 0.866 178 T HN 0.037 nan 8.240 nan 0.000 0.416 179 L N 0.754 121.899 121.223 -0.128 0.000 2.156 179 L HA 0.053 4.381 4.340 -0.019 0.000 0.208 179 L C 2.066 178.999 176.870 0.104 0.000 1.095 179 L CA 1.103 55.923 54.840 -0.033 0.000 0.770 179 L CB -0.495 41.392 42.059 -0.288 0.000 0.914 179 L HN 0.257 nan 8.230 nan 0.000 0.439 180 Q N 0.695 120.530 119.800 0.059 0.000 2.217 180 Q HA 0.095 4.423 4.340 -0.019 0.000 0.226 180 Q C 0.323 176.414 176.000 0.153 0.000 0.875 180 Q CA -0.231 55.661 55.803 0.148 0.000 0.974 180 Q CB 0.305 29.113 28.738 0.117 0.000 1.079 180 Q HN 0.464 nan 8.270 nan 0.000 0.463 181 R N -0.755 119.846 120.500 0.168 0.000 2.541 181 R HA 0.576 4.905 4.340 -0.019 0.000 0.254 181 R C -0.543 175.930 176.300 0.289 0.000 1.130 181 R CA -0.299 55.907 56.100 0.176 0.000 1.152 181 R CB 1.201 31.573 30.300 0.119 0.000 1.222 181 R HN -0.223 nan 8.270 nan 0.000 0.579 182 T N 0.573 115.293 114.554 0.278 0.000 3.483 182 T HA 0.203 4.541 4.350 -0.019 0.000 0.329 182 T C -1.987 172.905 174.700 0.321 0.000 1.014 182 T CA -0.780 61.515 62.100 0.326 0.000 1.056 182 T CB 1.006 69.994 68.868 0.200 0.000 1.090 182 T HN 0.625 nan 8.240 nan 0.000 0.460 183 D N 2.941 123.590 120.400 0.416 0.000 2.256 183 D HA 0.578 5.206 4.640 -0.019 0.000 0.240 183 D C 0.037 176.536 176.300 0.332 0.000 1.062 183 D CA -0.308 53.882 54.000 0.316 0.000 0.832 183 D CB 1.864 42.838 40.800 0.291 0.000 1.135 183 D HN 0.666 nan 8.370 nan 0.000 0.484 184 A N 3.616 126.573 122.820 0.228 0.000 2.354 184 A HA 0.496 4.804 4.320 -0.019 0.000 0.269 184 A C -2.189 175.450 177.584 0.091 0.000 1.109 184 A CA -1.163 50.972 52.037 0.164 0.000 0.800 184 A CB 0.098 19.181 19.000 0.139 0.000 1.045 184 A HN 0.326 nan 8.150 nan 0.000 0.489 185 P HA 0.115 nan 4.420 nan 0.000 0.268 185 P C -0.929 176.432 177.300 0.102 0.000 1.204 185 P CA 0.183 63.326 63.100 0.070 0.000 0.768 185 P CB 0.394 32.015 31.700 -0.132 0.000 0.842 186 K N 2.024 122.517 120.400 0.156 0.000 2.262 186 K HA 0.336 4.644 4.320 -0.019 0.000 0.282 186 K C 0.685 177.395 176.600 0.183 0.000 1.066 186 K CA -0.363 56.006 56.287 0.136 0.000 0.901 186 K CB 0.517 33.090 32.500 0.121 0.000 1.089 186 K HN 0.487 nan 8.250 nan 0.000 0.476 187 T N 0.272 114.921 114.554 0.158 0.000 2.925 187 T HA 0.492 4.830 4.350 -0.019 0.000 0.285 187 T C -0.358 174.503 174.700 0.269 0.000 1.021 187 T CA -0.833 61.381 62.100 0.190 0.000 1.042 187 T CB 1.355 70.278 68.868 0.091 0.000 1.037 187 T HN 0.805 nan 8.240 nan 0.000 0.481 188 H N 0.164 119.350 119.070 0.192 0.000 2.950 188 H HA 0.514 5.058 4.556 -0.020 0.000 0.307 188 H C -2.024 173.501 175.328 0.328 0.000 1.403 188 H CA -1.193 54.970 56.048 0.191 0.000 1.145 188 H CB 1.167 31.001 29.762 0.120 0.000 1.844 188 H HN 0.679 nan 8.280 nan 0.000 0.515 189 M N 1.435 121.244 119.600 0.349 0.000 2.602 189 M HA 0.448 4.917 4.480 -0.019 0.000 0.312 189 M C -0.606 176.020 176.300 0.543 0.000 1.181 189 M CA -0.598 54.956 55.300 0.424 0.000 0.910 189 M CB 2.522 35.484 32.600 0.604 0.000 1.723 189 M HN 0.857 nan 8.290 nan 0.000 0.459 190 T N -2.141 112.658 114.554 0.408 0.000 2.916 190 T HA 0.505 4.843 4.350 -0.019 0.000 0.292 190 T C -1.168 173.551 174.700 0.030 0.000 1.055 190 T CA -0.757 61.531 62.100 0.314 0.000 1.009 190 T CB 1.728 70.772 68.868 0.293 0.000 1.118 190 T HN 0.719 nan 8.240 nan 0.000 0.497 191 H N 1.159 120.101 119.070 -0.213 0.000 2.823 191 H HA 0.337 4.881 4.556 -0.019 0.000 0.332 191 H C -1.592 173.632 175.328 -0.174 0.000 0.980 191 H CA -0.365 55.407 56.048 -0.460 0.000 1.286 191 H CB 1.177 30.328 29.762 -1.018 0.000 1.541 191 H HN 0.878 nan 8.280 nan 0.000 0.521 192 H N 3.541 122.393 119.070 -0.362 0.000 2.609 192 H HA 0.426 4.971 4.556 -0.019 0.000 0.344 192 H C -0.963 174.197 175.328 -0.280 0.000 1.040 192 H CA -0.568 55.349 56.048 -0.218 0.000 1.216 192 H CB 1.577 31.241 29.762 -0.162 0.000 1.529 192 H HN 0.793 nan 8.280 nan 0.000 0.519 193 A N 4.733 127.140 122.820 -0.688 0.000 2.537 193 A HA 0.116 4.425 4.320 -0.019 0.000 0.260 193 A C 0.730 177.924 177.584 -0.650 0.000 1.082 193 A CA 0.004 51.694 52.037 -0.579 0.000 0.765 193 A CB -0.068 18.686 19.000 -0.410 0.000 1.019 193 A HN 0.572 nan 8.150 nan 0.000 0.507 194 V N 2.672 122.357 119.914 -0.380 0.000 2.492 194 V HA 0.063 4.172 4.120 -0.019 0.000 0.241 194 V C 1.326 177.310 176.094 -0.183 0.000 1.041 194 V CA 1.919 64.072 62.300 -0.246 0.000 1.057 194 V CB -0.491 31.197 31.823 -0.224 0.000 0.711 194 V HN 1.109 nan 8.190 nan 0.000 0.468 195 S N -0.448 115.143 115.700 -0.181 0.000 2.790 195 S HA 0.235 4.693 4.470 -0.019 0.000 0.292 195 S C 0.278 174.847 174.600 -0.051 0.000 1.197 195 S CA 0.085 58.238 58.200 -0.079 0.000 0.851 195 S CB 1.107 64.303 63.200 -0.007 0.000 1.217 195 S HN 0.290 nan 8.310 nan 0.000 0.526 196 D N 0.579 121.007 120.400 0.047 0.000 2.265 196 D HA -0.162 4.467 4.640 -0.019 0.000 0.208 196 D C 1.119 177.488 176.300 0.115 0.000 0.977 196 D CA 1.948 55.987 54.000 0.064 0.000 0.871 196 D CB -0.622 40.217 40.800 0.065 0.000 0.925 196 D HN 0.836 nan 8.370 nan 0.000 0.485 197 H N -1.853 117.184 119.070 -0.056 0.000 3.052 197 H HA 0.534 5.079 4.556 -0.019 0.000 0.257 197 H C -0.610 174.676 175.328 -0.071 0.000 1.193 197 H CA -0.531 55.487 56.048 -0.050 0.000 1.072 197 H CB -0.060 29.679 29.762 -0.037 0.000 1.685 197 H HN 0.088 nan 8.280 nan 0.000 0.630 198 E N 0.441 120.424 120.200 -0.361 0.000 2.375 198 E HA 0.718 5.056 4.350 -0.019 0.000 0.280 198 E C -1.586 174.807 176.600 -0.345 0.000 0.972 198 E CA -0.814 55.347 56.400 -0.398 0.000 0.782 198 E CB 2.826 32.207 29.700 -0.532 0.000 1.229 198 E HN 0.410 nan 8.360 nan 0.000 0.439 199 A N 1.280 123.862 122.820 -0.396 0.000 2.539 199 A HA 0.709 5.017 4.320 -0.019 0.000 0.296 199 A C -0.899 176.356 177.584 -0.548 0.000 1.073 199 A CA -0.704 51.023 52.037 -0.517 0.000 0.700 199 A CB 1.810 20.342 19.000 -0.780 0.000 1.296 199 A HN 0.398 nan 8.150 nan 0.000 0.405 200 T N 1.888 116.147 114.554 -0.492 0.000 2.845 200 T HA 0.544 4.882 4.350 -0.019 0.000 0.288 200 T C -0.303 174.079 174.700 -0.531 0.000 0.980 200 T CA -0.072 61.761 62.100 -0.445 0.000 1.071 200 T CB 0.476 69.170 68.868 -0.290 0.000 0.941 200 T HN 0.424 nan 8.240 nan 0.000 0.487 201 L N 3.364 124.253 121.223 -0.556 0.000 2.298 201 L HA 0.517 4.846 4.340 -0.019 0.000 0.284 201 L C 0.289 177.013 176.870 -0.243 0.000 1.013 201 L CA -0.655 53.915 54.840 -0.451 0.000 0.824 201 L CB 1.301 42.969 42.059 -0.652 0.000 1.221 201 L HN 0.461 nan 8.230 nan 0.000 0.418 202 R N 3.095 123.574 120.500 -0.035 0.000 2.387 202 R HA 0.423 4.751 4.340 -0.019 0.000 0.314 202 R C -1.203 175.198 176.300 0.169 0.000 0.958 202 R CA -0.421 55.676 56.100 -0.006 0.000 0.846 202 R CB 1.651 31.729 30.300 -0.371 0.000 1.147 202 R HN 0.642 nan 8.270 nan 0.000 0.447 203 c N 6.384 125.125 118.600 0.235 0.000 2.273 203 c HA 0.548 5.107 4.570 -0.019 0.000 0.328 203 c C -1.022 173.037 174.090 -0.051 0.000 1.275 203 c CA -0.630 55.743 56.329 0.073 0.000 1.704 203 c CB -0.466 41.920 42.510 -0.208 0.000 2.326 203 c HN 0.899 nan 8.230 nan 0.000 0.517 204 W N 4.260 125.515 121.300 -0.076 0.000 2.520 204 W HA 0.626 5.271 4.660 -0.025 0.000 0.323 204 W C -0.065 176.487 176.519 0.054 0.000 1.062 204 W CA -0.385 56.951 57.345 -0.015 0.000 1.215 204 W CB 1.597 30.903 29.460 -0.256 0.000 1.340 204 W HN 0.915 nan 8.180 nan 0.000 0.516 205 A N 4.656 127.732 122.820 0.427 0.000 2.335 205 A HA 0.870 5.179 4.320 -0.019 0.000 0.304 205 A C -1.388 176.558 177.584 0.603 0.000 1.118 205 A CA -0.547 51.698 52.037 0.348 0.000 0.757 205 A CB 0.617 19.656 19.000 0.065 0.000 1.188 205 A HN 0.684 nan 8.150 nan 0.000 0.460 206 L N 0.972 122.496 121.223 0.502 0.000 2.333 206 L HA 0.559 4.888 4.340 -0.019 0.000 0.263 206 L C 0.684 177.734 176.870 0.300 0.000 1.014 206 L CA -0.930 54.143 54.840 0.388 0.000 0.820 206 L CB 2.059 44.278 42.059 0.268 0.000 1.352 206 L HN 0.832 nan 8.230 nan 0.000 0.421 207 S N 0.728 116.498 115.700 0.116 0.000 3.581 207 S HA -0.214 4.244 4.470 -0.019 0.000 0.354 207 S C -0.338 174.346 174.600 0.139 0.000 1.059 207 S CA 0.927 59.166 58.200 0.066 0.000 1.060 207 S CB -1.792 61.456 63.200 0.081 0.000 0.908 207 S HN 0.530 nan 8.310 nan 0.000 0.475 208 F N -0.836 119.177 119.950 0.106 0.000 2.432 208 F HA 0.855 5.374 4.527 -0.013 0.000 0.329 208 F C -0.429 175.568 175.800 0.329 0.000 1.076 208 F CA -1.519 56.520 58.000 0.065 0.000 1.018 208 F CB 0.750 39.570 39.000 -0.301 0.000 1.201 208 F HN 0.070 nan 8.300 nan 0.000 0.489 209 Y N 3.477 124.058 120.300 0.468 0.000 2.479 209 Y HA 0.511 5.040 4.550 -0.034 0.000 0.338 209 Y C -2.851 173.361 175.900 0.520 0.000 1.055 209 Y CA -2.526 55.863 58.100 0.483 0.000 1.023 209 Y CB 2.494 41.141 38.460 0.312 0.000 1.287 209 Y HN 0.530 nan 8.280 nan 0.000 0.447 210 P HA 0.152 nan 4.420 nan 0.000 0.277 210 P C -0.180 177.078 177.300 -0.070 0.000 1.276 210 P CA 0.422 63.101 63.100 -0.702 0.000 0.788 210 P CB 1.046 32.392 31.700 -0.590 0.000 1.114 211 A N -0.745 121.849 122.820 -0.378 0.000 1.969 211 A HA -0.108 4.201 4.320 -0.019 0.000 0.218 211 A C 1.167 178.725 177.584 -0.042 0.000 1.169 211 A CA 1.069 52.816 52.037 -0.485 0.000 0.635 211 A CB -1.096 17.154 19.000 -1.250 0.000 0.810 211 A HN 0.579 nan 8.150 nan 0.000 0.445 212 E N -0.079 120.062 120.200 -0.098 0.000 2.465 212 E HA 0.348 4.686 4.350 -0.019 0.000 0.260 212 E C -0.572 176.040 176.600 0.020 0.000 0.980 212 E CA 0.494 56.855 56.400 -0.066 0.000 0.927 212 E CB -0.017 29.607 29.700 -0.128 0.000 0.934 212 E HN 0.423 nan 8.360 nan 0.000 0.459 213 I N 2.622 123.177 120.570 -0.024 0.000 2.882 213 I HA 0.290 4.449 4.170 -0.019 0.000 0.298 213 I C -1.411 174.652 176.117 -0.090 0.000 1.462 213 I CA -0.261 60.991 61.300 -0.080 0.000 1.000 213 I CB 2.177 39.961 38.000 -0.359 0.000 1.340 213 I HN 0.428 nan 8.210 nan 0.000 0.462 214 T N 6.712 121.212 114.554 -0.090 0.000 2.809 214 T HA 0.586 4.925 4.350 -0.019 0.000 0.284 214 T C -1.241 173.412 174.700 -0.078 0.000 0.992 214 T CA -0.273 61.785 62.100 -0.070 0.000 0.957 214 T CB 1.268 70.105 68.868 -0.052 0.000 0.942 214 T HN 0.337 nan 8.240 nan 0.000 0.439 215 L N 4.833 126.013 121.223 -0.072 0.000 2.372 215 L HA 0.709 5.037 4.340 -0.019 0.000 0.273 215 L C -0.113 176.728 176.870 -0.048 0.000 0.989 215 L CA -0.021 54.770 54.840 -0.083 0.000 0.841 215 L CB 1.254 43.259 42.059 -0.090 0.000 1.225 215 L HN 0.830 nan 8.230 nan 0.000 0.414 216 T N -0.187 114.339 114.554 -0.046 0.000 2.906 216 T HA 0.625 4.964 4.350 -0.019 0.000 0.295 216 T C -0.908 173.814 174.700 0.037 0.000 1.075 216 T CA -0.669 61.450 62.100 0.032 0.000 1.005 216 T CB 1.075 69.969 68.868 0.043 0.000 1.136 216 T HN 0.440 nan 8.240 nan 0.000 0.498 217 W N 0.556 121.940 121.300 0.140 0.000 2.578 217 W HA 0.654 5.301 4.660 -0.021 0.000 0.346 217 W C 0.206 176.839 176.519 0.190 0.000 1.075 217 W CA -0.533 56.931 57.345 0.198 0.000 1.233 217 W CB 1.876 31.448 29.460 0.186 0.000 1.358 217 W HN 0.681 nan 8.180 nan 0.000 0.574 218 Q N 1.597 121.718 119.800 0.535 0.000 2.451 218 Q HA 0.523 4.851 4.340 -0.019 0.000 0.281 218 Q C -1.017 175.084 176.000 0.170 0.000 1.099 218 Q CA -1.337 54.636 55.803 0.284 0.000 0.806 218 Q CB 3.054 31.924 28.738 0.221 0.000 1.419 218 Q HN 0.369 nan 8.270 nan 0.000 0.427 219 R N 1.561 122.016 120.500 -0.075 0.000 2.451 219 R HA 0.176 4.504 4.340 -0.019 0.000 0.307 219 R C -1.161 175.024 176.300 -0.191 0.000 0.965 219 R CA -0.207 55.642 56.100 -0.419 0.000 0.865 219 R CB 0.644 30.559 30.300 -0.641 0.000 1.174 219 R HN 0.666 nan 8.270 nan 0.000 0.455 220 D N 3.602 123.925 120.400 -0.128 0.000 2.737 220 D HA -0.193 4.436 4.640 -0.019 0.000 0.233 220 D C 0.714 177.005 176.300 -0.014 0.000 1.155 220 D CA 1.956 55.927 54.000 -0.048 0.000 0.667 220 D CB -1.122 39.644 40.800 -0.056 0.000 1.060 220 D HN 1.080 nan 8.370 nan 0.000 0.427 221 G N -1.329 107.480 108.800 0.015 0.000 2.143 221 G HA2 -0.318 3.630 3.960 -0.019 0.000 0.248 221 G HA3 -0.318 3.630 3.960 -0.019 0.000 0.248 221 G C 0.035 174.928 174.900 -0.013 0.000 0.991 221 G CA 0.539 45.649 45.100 0.016 0.000 0.689 221 G HN 0.427 nan 8.290 nan 0.000 0.522 222 E N -0.035 120.157 120.200 -0.013 0.000 2.299 222 E HA 0.403 4.742 4.350 -0.019 0.000 0.265 222 E C -0.227 176.373 176.600 0.001 0.000 0.911 222 E CA -0.850 55.540 56.400 -0.016 0.000 0.789 222 E CB 1.284 30.973 29.700 -0.019 0.000 1.246 222 E HN 0.240 nan 8.360 nan 0.000 0.427 223 D N 0.854 121.254 120.400 0.001 0.000 2.648 223 D HA -0.134 4.494 4.640 -0.019 0.000 0.229 223 D C 0.001 176.327 176.300 0.043 0.000 1.119 223 D CA 0.953 54.964 54.000 0.018 0.000 0.850 223 D CB 0.540 41.344 40.800 0.007 0.000 1.169 223 D HN 0.001 nan 8.370 nan 0.000 0.489 224 Q N 2.470 122.317 119.800 0.079 0.000 2.089 224 Q HA 0.082 4.410 4.340 -0.019 0.000 0.248 224 Q C 0.964 177.021 176.000 0.096 0.000 0.828 224 Q CA -0.057 55.808 55.803 0.103 0.000 1.102 224 Q CB 0.757 29.604 28.738 0.182 0.000 1.221 224 Q HN 0.549 nan 8.270 nan 0.000 0.455 225 T N 0.760 115.354 114.554 0.066 0.000 2.720 225 T HA -0.161 4.178 4.350 -0.019 0.000 0.268 225 T C 1.606 176.332 174.700 0.042 0.000 1.037 225 T CA 1.405 63.537 62.100 0.054 0.000 1.144 225 T CB 0.212 69.098 68.868 0.031 0.000 0.864 225 T HN 0.369 nan 8.240 nan 0.000 0.444 226 Q N 0.398 120.217 119.800 0.032 0.000 2.297 226 Q HA -0.073 4.255 4.340 -0.019 0.000 0.204 226 Q C 0.919 176.933 176.000 0.023 0.000 0.962 226 Q CA 1.096 56.912 55.803 0.022 0.000 0.879 226 Q CB -0.049 28.698 28.738 0.016 0.000 0.947 226 Q HN 0.615 nan 8.270 nan 0.000 0.462 227 D N -0.589 119.832 120.400 0.035 0.000 2.363 227 D HA 0.040 4.668 4.640 -0.019 0.000 0.214 227 D C -0.407 175.906 176.300 0.022 0.000 1.093 227 D CA 0.231 54.246 54.000 0.025 0.000 0.837 227 D CB 0.684 41.507 40.800 0.039 0.000 0.948 227 D HN -0.104 nan 8.370 nan 0.000 0.507 228 T N 0.518 115.103 114.554 0.052 0.000 2.824 228 T HA 0.219 4.557 4.350 -0.019 0.000 0.280 228 T C -0.389 174.351 174.700 0.067 0.000 0.995 228 T CA -0.680 61.467 62.100 0.079 0.000 1.009 228 T CB 2.145 71.119 68.868 0.176 0.000 0.955 228 T HN -0.034 nan 8.240 nan 0.000 0.452 229 E N 2.558 122.811 120.200 0.087 0.000 2.167 229 E HA 0.415 4.753 4.350 -0.019 0.000 0.284 229 E C -1.345 175.292 176.600 0.062 0.000 1.016 229 E CA -0.654 55.798 56.400 0.087 0.000 0.817 229 E CB 0.579 30.387 29.700 0.179 0.000 1.080 229 E HN 0.286 nan 8.360 nan 0.000 0.397 230 L N 6.275 127.442 121.223 -0.093 0.000 2.381 230 L HA 0.335 4.664 4.340 -0.019 0.000 0.274 230 L C -0.850 175.787 176.870 -0.389 0.000 0.988 230 L CA -0.833 53.894 54.840 -0.188 0.000 0.824 230 L CB 1.601 43.613 42.059 -0.077 0.000 1.263 230 L HN 0.362 nan 8.230 nan 0.000 0.410 231 V N 1.260 120.757 119.914 -0.695 0.000 2.997 231 V HA 0.551 4.659 4.120 -0.019 0.000 0.311 231 V C 0.273 176.163 176.094 -0.339 0.000 1.066 231 V CA -0.844 61.076 62.300 -0.634 0.000 1.039 231 V CB 1.212 32.448 31.823 -0.978 0.000 1.081 231 V HN 0.897 nan 8.190 nan 0.000 0.467 232 E N 0.799 120.859 120.200 -0.233 0.000 2.360 232 E HA 0.184 4.523 4.350 -0.019 0.000 0.269 232 E C -0.182 176.373 176.600 -0.076 0.000 1.022 232 E CA -0.311 56.013 56.400 -0.127 0.000 0.887 232 E CB 0.646 30.289 29.700 -0.096 0.000 0.990 232 E HN 0.880 nan 8.360 nan 0.000 0.426 233 T N 5.248 119.793 114.554 -0.015 0.000 2.908 233 T HA 0.046 4.384 4.350 -0.019 0.000 0.301 233 T C 0.057 174.829 174.700 0.120 0.000 1.019 233 T CA 0.236 62.389 62.100 0.089 0.000 1.152 233 T CB 0.056 68.976 68.868 0.086 0.000 0.966 233 T HN 0.428 nan 8.240 nan 0.000 0.540 234 R N 3.531 124.142 120.500 0.184 0.000 2.740 234 R HA 0.579 4.908 4.340 -0.019 0.000 0.282 234 R C -3.207 173.223 176.300 0.216 0.000 0.969 234 R CA -2.529 53.674 56.100 0.173 0.000 0.918 234 R CB 1.396 31.753 30.300 0.094 0.000 1.175 234 R HN 0.266 nan 8.270 nan 0.000 0.464 235 P HA 0.082 nan 4.420 nan 0.000 0.281 235 P C -0.008 177.187 177.300 -0.174 0.000 1.252 235 P CA -0.114 62.858 63.100 -0.214 0.000 0.778 235 P CB 1.660 33.266 31.700 -0.157 0.000 0.895 236 A N 3.368 126.033 122.820 -0.259 0.000 2.066 236 A HA 0.253 4.562 4.320 -0.019 0.000 0.218 236 A C 1.690 179.200 177.584 -0.125 0.000 1.157 236 A CA 1.456 53.409 52.037 -0.140 0.000 0.670 236 A CB -1.183 17.732 19.000 -0.141 0.000 0.804 236 A HN 0.695 nan 8.150 nan 0.000 0.453 237 G N -0.188 108.510 108.800 -0.169 0.000 2.218 237 G HA2 -0.241 3.707 3.960 -0.019 0.000 0.216 237 G HA3 -0.241 3.707 3.960 -0.019 0.000 0.216 237 G C 0.353 175.183 174.900 -0.118 0.000 0.994 237 G CA 0.742 45.770 45.100 -0.120 0.000 0.637 237 G HN 0.807 nan 8.290 nan 0.000 0.505 238 D N 0.000 120.318 120.400 -0.137 0.000 2.402 238 D HA 0.441 5.070 4.640 -0.019 0.000 0.216 238 D C 1.663 177.888 176.300 -0.126 0.000 1.128 238 D CA 0.512 54.446 54.000 -0.110 0.000 0.833 238 D CB -0.247 40.501 40.800 -0.087 0.000 0.971 238 D HN 1.576 nan 8.370 nan 0.000 0.503 239 G N 0.132 108.823 108.800 -0.181 0.000 2.195 239 G HA2 -0.255 3.693 3.960 -0.019 0.000 0.246 239 G HA3 -0.255 3.693 3.960 -0.019 0.000 0.246 239 G C 0.498 175.277 174.900 -0.202 0.000 0.984 239 G CA 0.462 45.461 45.100 -0.169 0.000 0.633 239 G HN 0.812 nan 8.290 nan 0.000 0.525 240 T N -1.637 112.751 114.554 -0.276 0.000 2.937 240 T HA 0.819 5.157 4.350 -0.019 0.000 0.283 240 T C -0.147 174.134 174.700 -0.698 0.000 1.012 240 T CA -0.816 61.135 62.100 -0.249 0.000 0.997 240 T CB 2.215 71.025 68.868 -0.097 0.000 1.136 240 T HN 0.367 nan 8.240 nan 0.000 0.551 241 F N -0.227 119.444 119.950 -0.465 0.000 2.618 241 F HA 0.638 5.094 4.527 -0.118 0.000 0.332 241 F C 0.422 175.674 175.800 -0.913 0.000 1.061 241 F CA -0.929 56.676 58.000 -0.658 0.000 0.974 241 F CB 2.310 40.875 39.000 -0.724 0.000 1.310 241 F HN 0.580 nan 8.300 nan 0.000 0.491 242 Q N 0.908 120.601 119.800 -0.178 0.000 2.421 242 Q HA 0.630 4.958 4.340 -0.019 0.000 0.280 242 Q C -1.482 174.758 176.000 0.399 0.000 1.085 242 Q CA -1.303 54.617 55.803 0.196 0.000 0.807 242 Q CB 3.790 32.691 28.738 0.272 0.000 1.405 242 Q HN 0.505 nan 8.270 nan 0.000 0.419 243 K N 1.315 122.019 120.400 0.506 0.000 2.587 243 K HA 0.479 4.787 4.320 -0.019 0.000 0.276 243 K C -1.987 174.723 176.600 0.183 0.000 0.956 243 K CA -0.600 55.837 56.287 0.250 0.000 0.857 243 K CB 1.923 34.573 32.500 0.250 0.000 1.431 243 K HN 0.753 nan 8.250 nan 0.000 0.420 244 W N 0.796 121.998 121.300 -0.163 0.000 3.083 244 W HA 0.823 5.477 4.660 -0.010 0.000 0.333 244 W C -1.885 174.502 176.519 -0.220 0.000 1.217 244 W CA -1.114 55.996 57.345 -0.391 0.000 1.170 244 W CB 1.381 30.198 29.460 -1.071 0.000 1.437 244 W HN 0.672 nan 8.180 nan 0.000 0.557 245 A N 1.396 124.414 122.820 0.328 0.000 2.398 245 A HA 0.855 5.164 4.320 -0.019 0.000 0.301 245 A C -1.365 176.580 177.584 0.602 0.000 1.041 245 A CA -0.536 51.741 52.037 0.399 0.000 0.711 245 A CB 1.258 20.424 19.000 0.277 0.000 1.240 245 A HN 1.268 nan 8.150 nan 0.000 0.420 246 A N 1.444 124.534 122.820 0.449 0.000 2.386 246 A HA 0.841 5.149 4.320 -0.019 0.000 0.311 246 A C -0.408 177.062 177.584 -0.190 0.000 1.068 246 A CA -0.260 51.837 52.037 0.102 0.000 0.743 246 A CB 1.399 20.389 19.000 -0.017 0.000 1.258 246 A HN 2.141 nan 8.150 nan 0.000 0.429 247 V N -0.383 119.172 119.914 -0.598 0.000 2.823 247 V HA 0.826 4.934 4.120 -0.019 0.000 0.312 247 V C -0.506 175.245 176.094 -0.572 0.000 1.072 247 V CA -0.874 61.064 62.300 -0.603 0.000 0.937 247 V CB 1.450 32.755 31.823 -0.864 0.000 1.013 247 V HN 0.644 nan 8.190 nan 0.000 0.430 248 V N 3.601 123.267 119.914 -0.413 0.000 2.370 248 V HA 0.438 4.546 4.120 -0.019 0.000 0.279 248 V C 0.076 175.911 176.094 -0.432 0.000 1.029 248 V CA -0.363 61.703 62.300 -0.390 0.000 0.870 248 V CB 1.400 33.067 31.823 -0.260 0.000 0.984 248 V HN 0.749 nan 8.190 nan 0.000 0.451 249 V N 8.159 127.758 119.914 -0.526 0.000 2.427 249 V HA 0.358 4.467 4.120 -0.019 0.000 0.286 249 V C -2.253 173.679 176.094 -0.270 0.000 1.034 249 V CA -2.077 59.920 62.300 -0.504 0.000 0.893 249 V CB 1.912 33.319 31.823 -0.692 0.000 0.982 249 V HN 0.734 nan 8.190 nan 0.000 0.452 250 P HA 0.119 nan 4.420 nan 0.000 0.271 250 P C -0.173 177.109 177.300 -0.030 0.000 1.220 250 P CA -0.147 62.917 63.100 -0.059 0.000 0.768 250 P CB 0.323 32.036 31.700 0.021 0.000 0.848 251 S N 2.247 117.930 115.700 -0.029 0.000 2.563 251 S HA 0.265 4.723 4.470 -0.019 0.000 0.294 251 S C 1.430 176.056 174.600 0.042 0.000 1.279 251 S CA 0.291 58.495 58.200 0.006 0.000 1.069 251 S CB -0.743 62.469 63.200 0.020 0.000 0.828 251 S HN 0.999 nan 8.310 nan 0.000 0.497 252 G N 2.537 111.373 108.800 0.060 0.000 2.176 252 G HA2 -0.255 3.693 3.960 -0.019 0.000 0.253 252 G HA3 -0.255 3.693 3.960 -0.019 0.000 0.253 252 G C 0.317 175.275 174.900 0.095 0.000 0.979 252 G CA 0.372 45.516 45.100 0.074 0.000 0.641 252 G HN 0.725 nan 8.290 nan 0.000 0.530 253 Q N -0.622 119.244 119.800 0.110 0.000 2.179 253 Q HA 0.273 4.602 4.340 -0.019 0.000 0.213 253 Q C 1.655 177.811 176.000 0.262 0.000 0.833 253 Q CA 0.100 56.007 55.803 0.174 0.000 0.990 253 Q CB 0.342 29.205 28.738 0.208 0.000 1.132 253 Q HN 0.501 nan 8.270 nan 0.000 0.493 254 E N 1.359 121.682 120.200 0.204 0.000 2.130 254 E HA -0.279 4.059 4.350 -0.019 0.000 0.196 254 E C 1.764 178.577 176.600 0.354 0.000 0.998 254 E CA 1.777 58.328 56.400 0.253 0.000 0.806 254 E CB -0.097 29.774 29.700 0.285 0.000 0.738 254 E HN 0.486 nan 8.360 nan 0.000 0.459 255 Q N 0.367 120.333 119.800 0.276 0.000 2.291 255 Q HA -0.097 4.231 4.340 -0.019 0.000 0.206 255 Q C 1.750 177.872 176.000 0.203 0.000 0.976 255 Q CA 1.230 57.168 55.803 0.224 0.000 0.875 255 Q CB -0.209 28.620 28.738 0.151 0.000 0.927 255 Q HN 0.165 nan 8.270 nan 0.000 0.450 256 R N -0.553 120.069 120.500 0.202 0.000 2.189 256 R HA 0.028 4.356 4.340 -0.019 0.000 0.218 256 R C -0.135 176.163 176.300 -0.003 0.000 1.074 256 R CA 0.469 56.596 56.100 0.046 0.000 0.991 256 R CB 0.048 30.287 30.300 -0.101 0.000 0.883 256 R HN 0.260 nan 8.270 nan 0.000 0.457 257 Y N 0.663 121.072 120.300 0.181 0.000 2.334 257 Y HA 0.191 4.729 4.550 -0.020 0.000 0.328 257 Y C 0.621 176.754 175.900 0.390 0.000 1.130 257 Y CA -0.503 57.771 58.100 0.290 0.000 1.163 257 Y CB 1.678 40.270 38.460 0.219 0.000 1.207 257 Y HN -0.102 nan 8.280 nan 0.000 0.471 258 T N -0.749 114.134 114.554 0.549 0.000 2.893 258 T HA 0.476 4.815 4.350 -0.019 0.000 0.293 258 T C -1.008 173.694 174.700 0.003 0.000 1.027 258 T CA -0.880 61.364 62.100 0.239 0.000 0.988 258 T CB 1.120 70.028 68.868 0.066 0.000 1.043 258 T HN 0.773 nan 8.240 nan 0.000 0.461 259 c N 3.812 122.092 118.600 -0.533 0.000 2.341 259 c HA 0.643 5.201 4.570 -0.019 0.000 0.338 259 c C -0.481 173.226 174.090 -0.638 0.000 1.257 259 c CA -0.308 55.485 56.329 -0.894 0.000 1.883 259 c CB -0.540 41.239 42.510 -1.219 0.000 2.334 259 c HN 1.005 nan 8.230 nan 0.000 0.524 260 H N 3.828 122.728 119.070 -0.283 0.000 2.529 260 H HA 0.566 5.109 4.556 -0.020 0.000 0.348 260 H C -0.989 174.248 175.328 -0.153 0.000 1.079 260 H CA -0.320 55.635 56.048 -0.156 0.000 1.198 260 H CB 1.975 31.683 29.762 -0.091 0.000 1.521 260 H HN 0.521 nan 8.280 nan 0.000 0.514 261 V N 3.724 123.616 119.914 -0.036 0.000 2.483 261 V HA 0.249 4.358 4.120 -0.019 0.000 0.297 261 V C -0.321 175.755 176.094 -0.029 0.000 1.027 261 V CA -0.783 61.477 62.300 -0.067 0.000 0.855 261 V CB 2.012 33.777 31.823 -0.096 0.000 0.995 261 V HN 0.712 nan 8.190 nan 0.000 0.424 262 Q N 2.877 122.656 119.800 -0.034 0.000 2.340 262 Q HA 0.695 5.023 4.340 -0.019 0.000 0.268 262 Q C -1.393 174.614 176.000 0.011 0.000 1.031 262 Q CA -0.704 55.092 55.803 -0.012 0.000 0.804 262 Q CB 2.794 31.518 28.738 -0.023 0.000 1.286 262 Q HN 0.876 nan 8.270 nan 0.000 0.448 263 H N -0.061 118.953 119.070 -0.092 0.000 3.085 263 H HA 0.034 4.576 4.556 -0.025 0.000 0.356 263 H C 0.014 175.319 175.328 -0.039 0.000 1.178 263 H CA -0.364 55.627 56.048 -0.096 0.000 1.214 263 H CB 1.363 31.044 29.762 -0.135 0.000 1.881 263 H HN 0.763 nan 8.280 nan 0.000 0.538 264 E N 2.186 122.144 120.200 -0.404 0.000 2.333 264 E HA -0.056 4.282 4.350 -0.019 0.000 0.198 264 E C 1.287 177.853 176.600 -0.056 0.000 1.007 264 E CA 1.145 57.429 56.400 -0.192 0.000 0.845 264 E CB -0.056 29.524 29.700 -0.200 0.000 0.766 264 E HN 0.679 nan 8.360 nan 0.000 0.507 265 G N 1.024 109.856 108.800 0.052 0.000 2.776 265 G HA2 0.029 3.977 3.960 -0.019 0.000 0.209 265 G HA3 0.029 3.977 3.960 -0.019 0.000 0.209 265 G C 0.498 175.504 174.900 0.177 0.000 1.145 265 G CA -0.092 45.147 45.100 0.232 0.000 0.791 265 G HN 0.135 nan 8.290 nan 0.000 0.530 266 L N 1.137 122.440 121.223 0.133 0.000 2.295 266 L HA 0.275 4.603 4.340 -0.019 0.000 0.285 266 L C -0.817 176.084 176.870 0.052 0.000 1.035 266 L CA -1.908 52.984 54.840 0.086 0.000 0.806 266 L CB 2.188 44.290 42.059 0.072 0.000 1.214 266 L HN -0.054 nan 8.230 nan 0.000 0.426 267 P HA -0.118 nan 4.420 nan 0.000 0.218 267 P C -0.410 176.903 177.300 0.022 0.000 1.149 267 P CA 1.277 64.396 63.100 0.030 0.000 0.817 267 P CB 0.204 31.922 31.700 0.029 0.000 0.785 268 K N -1.606 118.807 120.400 0.023 0.000 2.556 268 K HA 0.571 4.879 4.320 -0.019 0.000 0.274 268 K C -3.394 173.218 176.600 0.020 0.000 0.966 268 K CA -2.379 53.919 56.287 0.018 0.000 0.865 268 K CB 0.931 33.441 32.500 0.016 0.000 1.444 268 K HN -0.325 nan 8.250 nan 0.000 0.433 269 P HA 0.126 nan 4.420 nan 0.000 0.269 269 P C -0.760 176.549 177.300 0.015 0.000 1.209 269 P CA -0.279 62.834 63.100 0.021 0.000 0.776 269 P CB 0.427 32.144 31.700 0.030 0.000 0.876 270 L N 1.837 123.057 121.223 -0.005 0.000 2.334 270 L HA 0.443 4.772 4.340 -0.019 0.000 0.277 270 L C 0.424 177.236 176.870 -0.096 0.000 1.075 270 L CA -0.063 54.754 54.840 -0.038 0.000 0.804 270 L CB 1.024 43.053 42.059 -0.050 0.000 1.174 270 L HN 0.290 nan 8.230 nan 0.000 0.438 271 T N 4.084 118.555 114.554 -0.138 0.000 2.847 271 T HA 0.574 4.912 4.350 -0.019 0.000 0.291 271 T C -0.368 174.206 174.700 -0.209 0.000 0.998 271 T CA -0.434 61.481 62.100 -0.308 0.000 0.967 271 T CB 0.836 69.595 68.868 -0.183 0.000 0.954 271 T HN 0.262 nan 8.240 nan 0.000 0.441 272 L N 2.847 123.921 121.223 -0.249 0.000 2.330 272 L HA 0.757 5.085 4.340 -0.019 0.000 0.271 272 L C 0.111 176.957 176.870 -0.039 0.000 1.013 272 L CA -1.135 53.635 54.840 -0.117 0.000 0.816 272 L CB 2.161 44.151 42.059 -0.115 0.000 1.287 272 L HN 0.386 nan 8.230 nan 0.000 0.435 273 R N 1.131 121.670 120.500 0.065 0.000 2.651 273 R HA 0.259 4.588 4.340 -0.019 0.000 0.278 273 R C -1.671 174.764 176.300 0.225 0.000 1.010 273 R CA -0.647 55.559 56.100 0.176 0.000 0.896 273 R CB 2.324 32.696 30.300 0.120 0.000 1.211 273 R HN 0.690 nan 8.270 nan 0.000 0.456 274 W N 6.267 127.671 121.300 0.173 0.000 2.388 274 W HA 0.214 4.862 4.660 -0.021 0.000 0.308 274 W C -0.855 175.716 176.519 0.087 0.000 1.263 274 W CA 0.369 57.796 57.345 0.138 0.000 1.286 274 W CB 0.591 30.155 29.460 0.172 0.000 1.294 274 W HN 0.812 nan 8.180 nan 0.000 0.493 275 E N 0.000 119.986 120.200 -0.357 0.000 2.725 275 E HA 0.000 4.338 4.350 -0.019 0.000 0.291 275 E CA 0.000 56.270 56.400 -0.216 0.000 0.976 275 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440