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 1qr1_1_D 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.795 174.900 -0.176 0.000 0.946 1 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 2 S N 0.260 115.807 115.700 -0.255 0.000 2.592 2 S HA 0.662 5.131 4.470 -0.000 0.000 0.271 2 S C -0.356 173.904 174.600 -0.567 0.000 1.326 2 S CA -0.338 57.718 58.200 -0.241 0.000 1.024 2 S CB 0.378 63.503 63.200 -0.124 0.000 0.921 2 S HN 0.517 nan 8.310 nan 0.000 0.527 3 H N 0.000 119.071 119.070 0.002 0.000 2.985 3 H HA 0.597 5.153 4.556 -0.000 0.000 0.360 3 H C -0.719 174.606 175.328 -0.004 0.000 1.221 3 H CA -0.671 55.362 56.048 -0.026 0.000 1.121 3 H CB 1.837 31.519 29.762 -0.133 0.000 1.854 3 H HN 0.686 nan 8.280 nan 0.000 0.551 4 S N 0.920 116.727 115.700 0.179 0.000 2.570 4 S HA 0.605 5.075 4.470 -0.000 0.000 0.270 4 S C -0.895 173.824 174.600 0.199 0.000 1.149 4 S CA -0.973 57.331 58.200 0.173 0.000 0.837 4 S CB 2.745 66.069 63.200 0.207 0.000 1.124 4 S HN 0.603 nan 8.310 nan 0.000 0.465 5 M N 1.992 121.716 119.600 0.206 0.000 2.259 5 M HA 0.624 5.103 4.480 -0.000 0.000 0.304 5 M C -1.575 174.854 176.300 0.215 0.000 1.019 5 M CA -0.323 55.116 55.300 0.232 0.000 0.922 5 M CB 1.592 34.337 32.600 0.241 0.000 1.600 5 M HN 0.896 nan 8.290 nan 0.000 0.433 6 R N 3.264 123.866 120.500 0.171 0.000 2.673 6 R HA 0.522 4.861 4.340 -0.000 0.000 0.281 6 R C -2.040 174.119 176.300 -0.235 0.000 0.991 6 R CA -0.726 55.398 56.100 0.041 0.000 0.896 6 R CB 2.148 32.505 30.300 0.095 0.000 1.201 6 R HN 0.586 nan 8.270 nan 0.000 0.457 7 Y N 1.518 121.627 120.300 -0.319 0.000 2.352 7 Y HA 0.473 5.023 4.550 -0.000 0.000 0.339 7 Y C -0.606 174.778 175.900 -0.860 0.000 0.992 7 Y CA -0.660 57.133 58.100 -0.512 0.000 1.100 7 Y CB 1.342 39.430 38.460 -0.620 0.000 1.192 7 Y HN 0.389 nan 8.280 nan 0.000 0.458 8 F N 3.623 123.330 119.950 -0.406 0.000 2.493 8 F HA 0.577 5.104 4.527 -0.000 0.000 0.329 8 F C -1.152 174.266 175.800 -0.636 0.000 1.126 8 F CA -1.179 56.622 58.000 -0.333 0.000 0.937 8 F CB 1.074 39.992 39.000 -0.137 0.000 1.146 8 F HN 0.202 nan 8.300 nan 0.000 0.442 9 F N 0.959 120.917 119.950 0.012 0.000 2.507 9 F HA 0.583 5.110 4.527 -0.000 0.000 0.328 9 F C -0.060 175.609 175.800 -0.219 0.000 1.136 9 F CA -0.802 57.083 58.000 -0.192 0.000 0.930 9 F CB 2.238 41.156 39.000 -0.136 0.000 1.166 9 F HN 0.247 nan 8.300 nan 0.000 0.436 10 T N 1.573 116.025 114.554 -0.169 0.000 2.824 10 T HA 0.484 4.834 4.350 -0.000 0.000 0.282 10 T C -0.821 173.831 174.700 -0.080 0.000 0.993 10 T CA -0.779 61.266 62.100 -0.092 0.000 0.967 10 T CB 1.681 70.506 68.868 -0.072 0.000 0.960 10 T HN 0.488 nan 8.240 nan 0.000 0.441 11 S N 2.424 118.169 115.700 0.074 0.000 2.561 11 S HA 0.711 5.181 4.470 -0.000 0.000 0.303 11 S C -1.019 173.683 174.600 0.171 0.000 1.110 11 S CA -0.536 57.795 58.200 0.218 0.000 1.034 11 S CB 0.586 63.996 63.200 0.349 0.000 1.010 11 S HN 0.489 nan 8.310 nan 0.000 0.482 12 V N 4.711 124.717 119.914 0.153 0.000 2.525 12 V HA 0.509 4.629 4.120 -0.000 0.000 0.299 12 V C 0.137 176.304 176.094 0.122 0.000 1.034 12 V CA -0.926 61.445 62.300 0.118 0.000 0.863 12 V CB 1.746 33.607 31.823 0.064 0.000 0.999 12 V HN 0.974 nan 8.190 nan 0.000 0.423 13 S N 4.885 120.666 115.700 0.134 0.000 2.580 13 S HA 0.580 5.050 4.470 -0.000 0.000 0.274 13 S C -0.037 174.613 174.600 0.084 0.000 1.329 13 S CA -0.697 57.577 58.200 0.123 0.000 1.036 13 S CB 0.817 64.112 63.200 0.158 0.000 0.919 13 S HN 0.716 nan 8.310 nan 0.000 0.515 14 R N 1.578 122.121 120.500 0.072 0.000 2.585 14 R HA 0.296 4.636 4.340 -0.000 0.000 0.278 14 R C -3.032 173.296 176.300 0.047 0.000 1.663 14 R CA -1.654 54.476 56.100 0.049 0.000 1.592 14 R CB 0.874 31.199 30.300 0.042 0.000 1.200 14 R HN 0.466 nan 8.270 nan 0.000 0.611 15 P HA -0.033 nan 4.420 nan 0.000 0.258 15 P C 0.860 178.179 177.300 0.033 0.000 1.187 15 P CA 1.182 64.310 63.100 0.046 0.000 0.767 15 P CB 0.714 32.446 31.700 0.053 0.000 0.770 16 G N 3.731 112.549 108.800 0.030 0.000 2.217 16 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.246 16 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.246 16 G C 0.637 175.549 174.900 0.020 0.000 0.990 16 G CA -0.351 44.762 45.100 0.023 0.000 0.627 16 G HN 0.570 nan 8.290 nan 0.000 0.522 17 R N 0.609 121.123 120.500 0.023 0.000 2.700 17 R HA 0.510 4.849 4.340 -0.000 0.000 0.377 17 R C 1.176 177.491 176.300 0.024 0.000 1.130 17 R CA 0.298 56.410 56.100 0.020 0.000 1.055 17 R CB 0.453 30.764 30.300 0.017 0.000 1.387 17 R HN 1.503 nan 8.270 nan 0.000 0.580 18 G N 1.440 110.256 108.800 0.027 0.000 2.681 18 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 18 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 18 G C -0.566 174.358 174.900 0.041 0.000 1.353 18 G CA -0.861 44.258 45.100 0.031 0.000 0.872 18 G HN 0.217 nan 8.290 nan 0.000 0.557 19 E N 1.641 121.868 120.200 0.046 0.000 2.458 19 E HA 0.247 4.597 4.350 -0.000 0.000 0.264 19 E C -1.614 175.031 176.600 0.076 0.000 1.097 19 E CA -0.438 55.998 56.400 0.060 0.000 0.973 19 E CB -0.009 29.730 29.700 0.065 0.000 0.963 19 E HN 0.490 nan 8.360 nan 0.000 0.451 20 P HA 0.142 nan 4.420 nan 0.000 0.274 20 P C -0.251 177.138 177.300 0.148 0.000 1.231 20 P CA -0.357 62.816 63.100 0.121 0.000 0.790 20 P CB 0.634 32.421 31.700 0.144 0.000 0.951 21 R N 1.952 122.533 120.500 0.135 0.000 2.389 21 R HA 0.407 4.747 4.340 -0.000 0.000 0.295 21 R C -1.216 175.219 176.300 0.225 0.000 1.075 21 R CA -0.077 56.105 56.100 0.136 0.000 1.005 21 R CB -0.325 30.016 30.300 0.068 0.000 0.987 21 R HN 0.424 nan 8.270 nan 0.000 0.452 22 F N 6.442 126.447 119.950 0.092 0.000 2.539 22 F HA 0.544 5.071 4.527 -0.000 0.000 0.318 22 F C -1.403 174.482 175.800 0.142 0.000 1.135 22 F CA -1.002 57.084 58.000 0.143 0.000 0.915 22 F CB 1.135 40.271 39.000 0.227 0.000 1.176 22 F HN 0.291 nan 8.300 nan 0.000 0.440 23 I N 5.377 125.618 120.570 -0.547 0.000 2.533 23 I HA 0.677 4.846 4.170 -0.000 0.000 0.290 23 I C -0.750 175.036 176.117 -0.553 0.000 1.056 23 I CA -0.798 60.273 61.300 -0.382 0.000 1.057 23 I CB 1.326 39.196 38.000 -0.216 0.000 1.240 23 I HN 0.744 nan 8.210 nan 0.000 0.423 24 A N 6.226 128.861 122.820 -0.308 0.000 2.393 24 A HA 0.879 5.199 4.320 -0.000 0.000 0.306 24 A C -0.809 176.653 177.584 -0.204 0.000 1.050 24 A CA -0.550 51.288 52.037 -0.333 0.000 0.724 24 A CB 2.045 20.956 19.000 -0.150 0.000 1.248 24 A HN 0.628 nan 8.150 nan 0.000 0.424 25 V N -0.559 119.223 119.914 -0.220 0.000 2.925 25 V HA 0.998 5.118 4.120 -0.000 0.000 0.311 25 V C 0.050 176.090 176.094 -0.090 0.000 1.104 25 V CA -0.137 62.076 62.300 -0.146 0.000 0.954 25 V CB 1.501 33.273 31.823 -0.084 0.000 1.022 25 V HN 1.555 nan 8.190 nan 0.000 0.427 26 G N 1.577 110.178 108.800 -0.332 0.000 2.495 26 G HA2 0.739 4.699 3.960 -0.000 0.000 0.318 26 G HA3 0.739 4.699 3.960 -0.000 0.000 0.318 26 G C -2.006 172.652 174.900 -0.404 0.000 1.257 26 G CA -0.684 44.114 45.100 -0.503 0.000 0.962 26 G HN 0.694 nan 8.290 nan 0.000 0.483 27 Y N -0.160 120.192 120.300 0.087 0.000 2.545 27 Y HA 0.574 5.124 4.550 -0.000 0.000 0.348 27 Y C -0.275 175.914 175.900 0.481 0.000 1.002 27 Y CA -0.838 57.490 58.100 0.381 0.000 1.039 27 Y CB 3.004 41.652 38.460 0.314 0.000 1.271 27 Y HN 0.374 nan 8.280 nan 0.000 0.467 28 V N 3.575 123.861 119.914 0.619 0.000 2.380 28 V HA 0.310 4.430 4.120 -0.000 0.000 0.286 28 V C -0.489 175.836 176.094 0.385 0.000 1.015 28 V CA -0.794 61.734 62.300 0.379 0.000 0.834 28 V CB 0.703 32.641 31.823 0.192 0.000 1.009 28 V HN 0.981 nan 8.190 nan 0.000 0.428 29 D N 3.134 123.729 120.400 0.325 0.000 3.685 29 D HA -0.221 4.419 4.640 -0.000 0.000 0.152 29 D C 0.543 177.038 176.300 0.326 0.000 0.966 29 D CA 1.727 55.895 54.000 0.280 0.000 1.085 29 D CB -0.286 40.701 40.800 0.312 0.000 0.521 29 D HN 0.666 nan 8.370 nan 0.000 0.543 30 D N 0.624 121.239 120.400 0.357 0.000 2.388 30 D HA 0.126 4.766 4.640 -0.000 0.000 0.221 30 D C -0.200 176.532 176.300 0.720 0.000 1.133 30 D CA 0.440 54.699 54.000 0.432 0.000 0.831 30 D CB 0.201 41.121 40.800 0.201 0.000 0.962 30 D HN 0.071 nan 8.370 nan 0.000 0.502 31 T N 0.966 115.933 114.554 0.688 0.000 2.758 31 T HA 0.185 4.535 4.350 -0.000 0.000 0.285 31 T C 0.053 174.998 174.700 0.407 0.000 0.981 31 T CA -0.564 61.862 62.100 0.544 0.000 0.965 31 T CB 2.528 71.686 68.868 0.482 0.000 0.927 31 T HN -0.043 nan 8.240 nan 0.000 0.448 32 Q N 2.383 122.193 119.800 0.017 0.000 2.293 32 Q HA 0.344 4.684 4.340 -0.000 0.000 0.251 32 Q C -0.270 175.657 176.000 -0.122 0.000 0.930 32 Q CA -0.358 55.113 55.803 -0.553 0.000 0.893 32 Q CB 0.393 28.626 28.738 -0.841 0.000 1.215 32 Q HN 0.821 nan 8.270 nan 0.000 0.425 33 F N 2.157 121.913 119.950 -0.323 0.000 2.819 33 F HA 0.308 4.835 4.527 -0.000 0.000 0.325 33 F C -0.400 175.257 175.800 -0.238 0.000 1.041 33 F CA -0.266 57.510 58.000 -0.374 0.000 1.184 33 F CB 0.194 38.839 39.000 -0.593 0.000 1.019 33 F HN 0.220 nan 8.300 nan 0.000 0.590 34 V N 0.427 119.935 119.914 -0.676 0.000 3.181 34 V HA 0.902 5.022 4.120 -0.000 0.000 0.308 34 V C -0.925 175.022 176.094 -0.244 0.000 1.214 34 V CA -1.108 61.005 62.300 -0.311 0.000 1.053 34 V CB 2.021 33.733 31.823 -0.185 0.000 1.069 34 V HN 0.647 nan 8.190 nan 0.000 0.441 35 R N 1.000 121.455 120.500 -0.075 0.000 2.690 35 R HA 0.780 5.120 4.340 -0.000 0.000 0.269 35 R C -2.407 173.955 176.300 0.104 0.000 1.037 35 R CA -0.641 55.433 56.100 -0.044 0.000 0.877 35 R CB 1.704 31.942 30.300 -0.103 0.000 1.255 35 R HN 1.082 nan 8.270 nan 0.000 0.467 36 F N 1.583 121.504 119.950 -0.048 0.000 2.596 36 F HA 0.497 5.023 4.527 -0.000 0.000 0.311 36 F C -1.831 173.972 175.800 0.005 0.000 1.116 36 F CA -0.638 57.375 58.000 0.022 0.000 0.957 36 F CB 2.452 41.521 39.000 0.115 0.000 1.250 36 F HN 0.732 nan 8.300 nan 0.000 0.444 37 D N 2.746 122.696 120.400 -0.750 0.000 2.575 37 D HA 0.197 4.837 4.640 -0.000 0.000 0.250 37 D C 0.583 176.494 176.300 -0.649 0.000 1.279 37 D CA 0.115 53.821 54.000 -0.490 0.000 0.925 37 D CB 1.986 42.621 40.800 -0.276 0.000 1.261 37 D HN 0.521 nan 8.370 nan 0.000 0.567 38 S N 2.659 118.150 115.700 -0.348 0.000 2.402 38 S HA -0.210 4.260 4.470 -0.000 0.000 0.233 38 S C 1.046 175.584 174.600 -0.103 0.000 1.030 38 S CA 1.055 59.182 58.200 -0.121 0.000 1.003 38 S CB -0.016 63.300 63.200 0.194 0.000 0.813 38 S HN 0.413 nan 8.310 nan 0.000 0.477 39 D N 2.081 122.420 120.400 -0.102 0.000 2.355 39 D HA 0.418 5.057 4.640 -0.000 0.000 0.218 39 D C 0.827 177.068 176.300 -0.099 0.000 1.004 39 D CA 0.660 54.618 54.000 -0.071 0.000 0.880 39 D CB -0.091 40.680 40.800 -0.050 0.000 0.911 39 D HN 0.635 nan 8.370 nan 0.000 0.528 40 A N 0.214 122.936 122.820 -0.164 0.000 2.332 40 A HA 0.549 4.868 4.320 -0.000 0.000 0.258 40 A C 1.513 179.030 177.584 -0.111 0.000 1.087 40 A CA 0.266 52.214 52.037 -0.149 0.000 0.802 40 A CB 0.688 19.567 19.000 -0.202 0.000 1.042 40 A HN 0.122 nan 8.150 nan 0.000 0.489 41 A N 0.658 123.429 122.820 -0.081 0.000 1.929 41 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 41 A C 2.414 179.975 177.584 -0.039 0.000 1.176 41 A CA 2.135 54.141 52.037 -0.051 0.000 0.628 41 A CB -1.114 17.860 19.000 -0.043 0.000 0.816 41 A HN 1.639 nan 8.150 nan 0.000 0.444 42 S N -1.877 113.793 115.700 -0.049 0.000 2.382 42 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 42 S C 0.925 175.540 174.600 0.026 0.000 1.027 42 S CA 1.314 59.502 58.200 -0.020 0.000 0.991 42 S CB -0.303 62.876 63.200 -0.035 0.000 0.823 42 S HN 0.529 nan 8.310 nan 0.000 0.469 43 Q N 0.272 120.079 119.800 0.013 0.000 2.487 43 Q HA -0.115 4.225 4.340 -0.000 0.000 0.279 43 Q C -0.432 175.779 176.000 0.352 0.000 1.228 43 Q CA 0.948 56.839 55.803 0.145 0.000 0.873 43 Q CB -1.599 27.226 28.738 0.144 0.000 1.260 43 Q HN 0.777 nan 8.270 nan 0.000 0.471 44 R N -0.813 119.867 120.500 0.300 0.000 2.836 44 R HA 0.627 4.967 4.340 -0.000 0.000 0.269 44 R C -0.100 176.458 176.300 0.430 0.000 1.010 44 R CA -1.200 55.103 56.100 0.339 0.000 0.930 44 R CB 0.935 31.333 30.300 0.163 0.000 1.218 44 R HN 0.105 nan 8.270 nan 0.000 0.473 45 M N 1.528 121.359 119.600 0.386 0.000 2.217 45 M HA 0.162 4.642 4.480 -0.000 0.000 0.354 45 M C -0.925 175.527 176.300 0.253 0.000 1.225 45 M CA 0.965 56.497 55.300 0.388 0.000 1.137 45 M CB 0.649 33.472 32.600 0.370 0.000 1.576 45 M HN 0.394 nan 8.290 nan 0.000 0.461 46 E N 5.827 126.100 120.200 0.121 0.000 2.288 46 E HA 0.525 4.875 4.350 -0.000 0.000 0.268 46 E C -2.632 173.872 176.600 -0.160 0.000 0.885 46 E CA -2.167 54.133 56.400 -0.166 0.000 0.767 46 E CB 1.533 31.141 29.700 -0.153 0.000 1.220 46 E HN 0.485 nan 8.360 nan 0.000 0.427 47 P HA 0.149 nan 4.420 nan 0.000 0.275 47 P C -0.284 176.911 177.300 -0.175 0.000 1.227 47 P CA -0.310 62.682 63.100 -0.180 0.000 0.781 47 P CB 1.021 32.541 31.700 -0.301 0.000 0.906 48 R N 0.924 121.324 120.500 -0.166 0.000 2.549 48 R HA 0.489 4.829 4.340 -0.000 0.000 0.361 48 R C -0.082 176.101 176.300 -0.194 0.000 0.969 48 R CA -0.284 55.709 56.100 -0.178 0.000 1.158 48 R CB 0.800 30.985 30.300 -0.191 0.000 1.456 48 R HN 0.567 nan 8.270 nan 0.000 0.540 49 A N 1.493 124.144 122.820 -0.282 0.000 2.455 49 A HA 0.567 4.886 4.320 -0.000 0.000 0.300 49 A C -2.088 175.231 177.584 -0.441 0.000 1.040 49 A CA -1.181 50.618 52.037 -0.396 0.000 0.697 49 A CB 1.959 20.531 19.000 -0.714 0.000 1.265 49 A HN -0.178 nan 8.150 nan 0.000 0.407 50 P HA -0.169 nan 4.420 nan 0.000 0.216 50 P C 1.284 178.545 177.300 -0.064 0.000 1.153 50 P CA 1.682 64.722 63.100 -0.099 0.000 0.858 50 P CB -0.195 31.516 31.700 0.019 0.000 0.789 51 W N -0.515 120.789 121.300 0.007 0.000 2.721 51 W HA 0.062 4.722 4.660 -0.000 0.000 0.245 51 W C 1.271 177.791 176.519 0.001 0.000 1.276 51 W CA -0.197 57.148 57.345 -0.000 0.000 1.342 51 W CB -1.345 28.101 29.460 -0.023 0.000 1.135 51 W HN -0.092 nan 8.180 nan 0.000 0.654 52 I N 1.246 121.601 120.570 -0.358 0.000 3.941 52 I HA 0.019 4.189 4.170 -0.000 0.000 0.321 52 I C 2.151 178.307 176.117 0.066 0.000 1.284 52 I CA 0.632 61.794 61.300 -0.230 0.000 1.226 52 I CB -0.181 37.569 38.000 -0.416 0.000 1.045 52 I HN -0.166 nan 8.210 nan 0.000 0.420 53 E N 0.302 120.535 120.200 0.055 0.000 2.204 53 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 53 E C 1.677 178.381 176.600 0.174 0.000 0.990 53 E CA 0.923 57.399 56.400 0.126 0.000 0.821 53 E CB -0.203 29.499 29.700 0.003 0.000 0.750 53 E HN 0.532 nan 8.360 nan 0.000 0.477 54 Q N 1.535 121.409 119.800 0.123 0.000 2.488 54 Q HA -0.089 4.251 4.340 -0.000 0.000 0.211 54 Q C -0.002 176.068 176.000 0.116 0.000 0.967 54 Q CA 0.625 56.497 55.803 0.116 0.000 0.926 54 Q CB 0.183 28.981 28.738 0.101 0.000 0.992 54 Q HN 0.095 nan 8.270 nan 0.000 0.506 55 E N 1.094 121.344 120.200 0.084 0.000 2.398 55 E HA 0.221 4.570 4.350 -0.000 0.000 0.263 55 E C 0.063 176.758 176.600 0.157 0.000 1.046 55 E CA 0.408 56.775 56.400 -0.055 0.000 0.908 55 E CB 0.764 30.039 29.700 -0.708 0.000 0.963 55 E HN 0.368 nan 8.360 nan 0.000 0.431 56 G N 2.302 111.189 108.800 0.145 0.000 2.563 56 G HA2 0.169 4.129 3.960 -0.000 0.000 0.283 56 G HA3 0.169 4.129 3.960 -0.000 0.000 0.283 56 G C -1.459 173.628 174.900 0.311 0.000 1.309 56 G CA -0.818 44.415 45.100 0.221 0.000 1.022 56 G HN 0.318 nan 8.290 nan 0.000 0.501 57 P HA -0.129 nan 4.420 nan 0.000 0.218 57 P C 1.220 178.665 177.300 0.242 0.000 1.148 57 P CA 1.148 64.434 63.100 0.310 0.000 0.822 57 P CB 0.341 32.163 31.700 0.204 0.000 0.784 58 E N -0.277 120.030 120.200 0.178 0.000 2.110 58 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 58 E C 2.097 178.757 176.600 0.100 0.000 0.988 58 E CA 1.127 57.604 56.400 0.129 0.000 0.804 58 E CB -1.272 28.499 29.700 0.119 0.000 0.745 58 E HN 0.223 nan 8.360 nan 0.000 0.458 59 Y N -0.736 119.527 120.300 -0.060 0.000 2.089 59 Y HA -0.212 4.338 4.550 -0.000 0.000 0.282 59 Y C 1.882 177.597 175.900 -0.308 0.000 1.139 59 Y CA 2.368 60.317 58.100 -0.251 0.000 1.123 59 Y CB -0.701 37.494 38.460 -0.441 0.000 0.980 59 Y HN 0.114 nan 8.280 nan 0.000 0.493 60 W N 0.661 122.165 121.300 0.340 0.000 2.363 60 W HA -0.159 4.501 4.660 -0.000 0.000 0.296 60 W C 2.095 178.654 176.519 0.068 0.000 1.212 60 W CA 0.984 58.452 57.345 0.204 0.000 1.260 60 W CB -0.401 29.174 29.460 0.192 0.000 1.131 60 W HN 0.082 nan 8.180 nan 0.000 0.530 61 D N -0.469 120.078 120.400 0.245 0.000 2.117 61 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 61 D C 2.413 178.737 176.300 0.040 0.000 0.982 61 D CA 1.813 55.895 54.000 0.136 0.000 0.828 61 D CB -1.106 39.760 40.800 0.111 0.000 0.967 61 D HN 0.167 nan 8.370 nan 0.000 0.464 62 G N 0.936 109.719 108.800 -0.027 0.000 2.433 62 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 62 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 62 G C 1.526 176.327 174.900 -0.165 0.000 1.186 62 G CA 0.503 45.540 45.100 -0.106 0.000 0.779 62 G HN 0.117 nan 8.290 nan 0.000 0.543 63 E N 0.426 120.470 120.200 -0.259 0.000 2.110 63 E HA -0.089 4.260 4.350 -0.000 0.000 0.193 63 E C 2.753 179.283 176.600 -0.117 0.000 0.988 63 E CA 1.271 57.514 56.400 -0.262 0.000 0.804 63 E CB -0.768 28.716 29.700 -0.359 0.000 0.745 63 E HN 0.333 nan 8.360 nan 0.000 0.458 64 T N 0.736 115.285 114.554 -0.008 0.000 2.777 64 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 64 T C 2.002 176.650 174.700 -0.088 0.000 1.040 64 T CA 1.372 63.475 62.100 0.006 0.000 1.141 64 T CB -0.063 68.875 68.868 0.117 0.000 0.868 64 T HN 0.099 nan 8.240 nan 0.000 0.444 65 R N 0.984 121.446 120.500 -0.062 0.000 2.073 65 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 65 R C 2.382 178.621 176.300 -0.101 0.000 1.134 65 R CA 1.459 57.517 56.100 -0.069 0.000 0.952 65 R CB -0.007 30.265 30.300 -0.046 0.000 0.850 65 R HN 0.288 nan 8.270 nan 0.000 0.433 66 K N -0.484 119.849 120.400 -0.112 0.000 2.097 66 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 66 K C 1.972 178.516 176.600 -0.094 0.000 1.050 66 K CA 1.131 57.369 56.287 -0.082 0.000 0.938 66 K CB -0.144 32.299 32.500 -0.095 0.000 0.718 66 K HN 0.079 nan 8.250 nan 0.000 0.442 67 V N 3.025 122.797 119.914 -0.237 0.000 2.515 67 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 67 V C 2.143 177.987 176.094 -0.417 0.000 1.058 67 V CA 1.799 63.898 62.300 -0.335 0.000 1.064 67 V CB -0.300 31.290 31.823 -0.388 0.000 0.675 67 V HN 0.359 nan 8.190 nan 0.000 0.461 68 K N 0.119 120.251 120.400 -0.446 0.000 2.366 68 K HA 0.137 4.457 4.320 -0.000 0.000 0.198 68 K C 1.917 178.387 176.600 -0.216 0.000 1.044 68 K CA 1.183 57.240 56.287 -0.382 0.000 0.973 68 K CB -0.293 32.065 32.500 -0.237 0.000 0.767 68 K HN 0.398 nan 8.250 nan 0.000 0.475 69 A N 1.448 124.186 122.820 -0.136 0.000 1.929 69 A HA -0.090 4.229 4.320 -0.000 0.000 0.216 69 A C 1.552 179.071 177.584 -0.109 0.000 1.176 69 A CA 1.127 53.105 52.037 -0.097 0.000 0.628 69 A CB -0.689 18.273 19.000 -0.065 0.000 0.816 69 A HN 0.367 nan 8.150 nan 0.000 0.444 70 H N -0.570 118.353 119.070 -0.245 0.000 2.321 70 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 70 H C 2.646 177.740 175.328 -0.390 0.000 1.087 70 H CA 1.751 57.664 56.048 -0.225 0.000 1.319 70 H CB -0.228 29.437 29.762 -0.162 0.000 1.379 70 H HN 0.488 nan 8.280 nan 0.000 0.501 71 S N -0.328 114.944 115.700 -0.713 0.000 2.365 71 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 71 S C 2.060 176.431 174.600 -0.382 0.000 1.039 71 S CA 1.408 58.941 58.200 -1.112 0.000 1.033 71 S CB -0.057 62.708 63.200 -0.726 0.000 0.887 71 S HN 0.386 nan 8.310 nan 0.000 0.447 72 Q N 0.344 120.010 119.800 -0.224 0.000 2.084 72 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 72 Q C 2.424 178.365 176.000 -0.100 0.000 0.978 72 Q CA 1.779 57.512 55.803 -0.117 0.000 0.844 72 Q CB -1.438 27.243 28.738 -0.096 0.000 0.898 72 Q HN 0.568 nan 8.270 nan 0.000 0.426 73 T N 0.356 114.830 114.554 -0.134 0.000 2.720 73 T HA -0.155 4.194 4.350 -0.000 0.000 0.268 73 T C 1.468 176.072 174.700 -0.160 0.000 1.037 73 T CA 1.711 63.712 62.100 -0.166 0.000 1.144 73 T CB -0.291 68.425 68.868 -0.253 0.000 0.864 73 T HN 0.431 nan 8.240 nan 0.000 0.444 74 H N -0.019 119.026 119.070 -0.041 0.000 2.524 74 H HA 0.179 4.735 4.556 -0.000 0.000 0.282 74 H C 2.358 177.722 175.328 0.060 0.000 1.016 74 H CA 0.785 56.879 56.048 0.077 0.000 1.270 74 H CB 0.048 29.924 29.762 0.190 0.000 1.394 74 H HN 0.160 nan 8.280 nan 0.000 0.568 75 R N 0.156 120.708 120.500 0.087 0.000 2.119 75 R HA -0.050 4.290 4.340 -0.000 0.000 0.222 75 R C 1.547 177.855 176.300 0.014 0.000 1.088 75 R CA 0.726 56.863 56.100 0.063 0.000 0.984 75 R CB 0.072 30.390 30.300 0.030 0.000 0.884 75 R HN 0.147 nan 8.270 nan 0.000 0.447 76 V N 1.312 121.209 119.914 -0.028 0.000 2.379 76 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 76 V C 1.557 177.597 176.094 -0.090 0.000 1.044 76 V CA 1.836 64.098 62.300 -0.063 0.000 1.036 76 V CB -0.421 31.353 31.823 -0.081 0.000 0.664 76 V HN 0.316 nan 8.190 nan 0.000 0.453 77 D N 0.445 120.796 120.400 -0.082 0.000 2.133 77 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 77 D C 2.126 178.350 176.300 -0.126 0.000 1.001 77 D CA 1.450 55.384 54.000 -0.111 0.000 0.844 77 D CB -0.393 40.403 40.800 -0.006 0.000 0.944 77 D HN 0.323 nan 8.370 nan 0.000 0.447 78 L N 0.351 121.564 121.223 -0.015 0.000 2.043 78 L HA -0.160 4.179 4.340 -0.000 0.000 0.212 78 L C 2.557 179.381 176.870 -0.076 0.000 1.075 78 L CA 1.611 56.455 54.840 0.006 0.000 0.752 78 L CB -0.654 41.467 42.059 0.103 0.000 0.891 78 L HN 0.119 nan 8.230 nan 0.000 0.432 79 G N -1.316 107.432 108.800 -0.088 0.000 2.402 79 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 79 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 79 G C 1.553 176.327 174.900 -0.210 0.000 1.162 79 G CA 1.103 46.137 45.100 -0.110 0.000 0.777 79 G HN 0.291 nan 8.290 nan 0.000 0.539 80 T N 1.608 115.979 114.554 -0.306 0.000 2.684 80 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 80 T C 2.433 176.681 174.700 -0.755 0.000 1.036 80 T CA 1.109 62.882 62.100 -0.544 0.000 1.148 80 T CB -0.285 68.218 68.868 -0.609 0.000 0.863 80 T HN 0.135 nan 8.240 nan 0.000 0.436 81 L N 0.270 121.115 121.223 -0.630 0.000 2.042 81 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 81 L C 2.896 179.629 176.870 -0.227 0.000 1.076 81 L CA 1.355 55.857 54.840 -0.564 0.000 0.749 81 L CB -0.461 41.025 42.059 -0.954 0.000 0.893 81 L HN 0.148 nan 8.230 nan 0.000 0.432 82 R N -0.069 120.316 120.500 -0.193 0.000 2.096 82 R HA -0.181 4.158 4.340 -0.000 0.000 0.240 82 R C 2.269 178.554 176.300 -0.025 0.000 1.139 82 R CA 1.681 57.736 56.100 -0.074 0.000 0.952 82 R CB -0.599 29.654 30.300 -0.078 0.000 0.854 82 R HN 0.452 nan 8.270 nan 0.000 0.436 83 G N -0.491 108.249 108.800 -0.100 0.000 2.421 83 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 83 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 83 G C 0.986 175.902 174.900 0.026 0.000 1.171 83 G CA 0.646 45.714 45.100 -0.053 0.000 0.775 83 G HN 0.286 nan 8.290 nan 0.000 0.543 84 Y N 0.029 120.225 120.300 -0.174 0.000 2.193 84 Y HA -0.115 4.435 4.550 -0.000 0.000 0.285 84 Y C 1.996 177.660 175.900 -0.394 0.000 1.166 84 Y CA 0.397 58.298 58.100 -0.331 0.000 1.181 84 Y CB -0.733 37.421 38.460 -0.509 0.000 0.976 84 Y HN 0.357 nan 8.280 nan 0.000 0.520 85 Y N -0.884 119.498 120.300 0.136 0.000 2.555 85 Y HA 0.192 4.742 4.550 -0.000 0.000 0.259 85 Y C 0.665 176.606 175.900 0.070 0.000 1.179 85 Y CA -0.688 57.477 58.100 0.108 0.000 1.230 85 Y CB -0.432 38.121 38.460 0.155 0.000 1.146 85 Y HN -0.014 nan 8.280 nan 0.000 0.526 86 N N 2.098 120.886 118.700 0.148 0.000 2.667 86 N HA -0.230 4.510 4.740 -0.000 0.000 0.263 86 N C -0.953 174.623 175.510 0.109 0.000 1.038 86 N CA 0.599 53.709 53.050 0.100 0.000 0.749 86 N CB -0.587 37.948 38.487 0.081 0.000 0.892 86 N HN 0.504 nan 8.380 nan 0.000 0.546 87 Q N -0.366 119.492 119.800 0.096 0.000 2.257 87 Q HA 0.523 4.862 4.340 -0.000 0.000 0.262 87 Q C 0.170 176.215 176.000 0.074 0.000 0.997 87 Q CA -0.829 55.026 55.803 0.088 0.000 0.873 87 Q CB 1.275 30.037 28.738 0.039 0.000 1.312 87 Q HN 0.510 nan 8.270 nan 0.000 0.450 88 S N -0.184 115.574 115.700 0.097 0.000 2.579 88 S HA 0.012 4.482 4.470 -0.000 0.000 0.275 88 S C 0.562 175.219 174.600 0.096 0.000 1.345 88 S CA -0.512 57.738 58.200 0.083 0.000 1.031 88 S CB 1.027 64.274 63.200 0.078 0.000 0.892 88 S HN 0.790 nan 8.310 nan 0.000 0.529 89 E N 0.686 120.928 120.200 0.070 0.000 2.502 89 E HA 0.093 4.443 4.350 -0.000 0.000 0.194 89 E C 1.593 178.241 176.600 0.079 0.000 1.062 89 E CA 0.368 56.810 56.400 0.070 0.000 0.867 89 E CB -0.268 29.459 29.700 0.045 0.000 0.888 89 E HN 0.837 nan 8.360 nan 0.000 0.510 90 A N 0.327 123.194 122.820 0.078 0.000 2.044 90 A HA 0.211 4.531 4.320 -0.000 0.000 0.213 90 A C 1.333 178.958 177.584 0.068 0.000 1.169 90 A CA 0.524 52.598 52.037 0.062 0.000 0.724 90 A CB 0.090 19.117 19.000 0.044 0.000 0.840 90 A HN 0.221 nan 8.150 nan 0.000 0.463 91 G N 0.080 108.943 108.800 0.105 0.000 2.415 91 G HA2 0.401 4.360 3.960 -0.000 0.000 0.269 91 G HA3 0.401 4.360 3.960 -0.000 0.000 0.269 91 G C 0.048 174.983 174.900 0.059 0.000 1.209 91 G CA 0.404 45.539 45.100 0.059 0.000 0.835 91 G HN 0.278 nan 8.290 nan 0.000 0.534 92 S N 1.253 116.902 115.700 -0.084 0.000 2.523 92 S HA 0.422 4.892 4.470 -0.000 0.000 0.275 92 S C -0.270 174.165 174.600 -0.275 0.000 1.281 92 S CA -0.487 57.675 58.200 -0.063 0.000 1.050 92 S CB 0.210 63.376 63.200 -0.058 0.000 0.937 92 S HN 0.630 nan 8.310 nan 0.000 0.492 93 H N 1.293 120.386 119.070 0.038 0.000 2.797 93 H HA 0.566 5.122 4.556 -0.000 0.000 0.372 93 H C -0.397 174.967 175.328 0.059 0.000 1.168 93 H CA -0.513 55.546 56.048 0.018 0.000 1.163 93 H CB 2.017 31.844 29.762 0.108 0.000 1.778 93 H HN 0.553 nan 8.280 nan 0.000 0.551 94 T N 1.528 116.153 114.554 0.119 0.000 2.841 94 T HA 0.529 4.878 4.350 -0.000 0.000 0.283 94 T C -0.843 173.993 174.700 0.226 0.000 1.000 94 T CA -0.699 61.476 62.100 0.124 0.000 0.977 94 T CB 1.294 70.177 68.868 0.025 0.000 0.979 94 T HN 0.194 nan 8.240 nan 0.000 0.446 95 V N 3.198 123.245 119.914 0.222 0.000 2.588 95 V HA 0.502 4.621 4.120 -0.000 0.000 0.304 95 V C -0.684 175.440 176.094 0.050 0.000 1.042 95 V CA -0.735 61.689 62.300 0.206 0.000 0.877 95 V CB 1.986 33.983 31.823 0.289 0.000 0.996 95 V HN 0.840 nan 8.190 nan 0.000 0.425 96 Q N 3.461 123.224 119.800 -0.061 0.000 2.375 96 Q HA 0.686 5.025 4.340 -0.000 0.000 0.271 96 Q C -0.871 175.020 176.000 -0.181 0.000 1.074 96 Q CA -0.740 55.032 55.803 -0.051 0.000 0.808 96 Q CB 3.297 32.058 28.738 0.038 0.000 1.327 96 Q HN 0.645 nan 8.270 nan 0.000 0.441 97 R N 2.534 123.026 120.500 -0.014 0.000 2.621 97 R HA 0.618 4.958 4.340 -0.000 0.000 0.284 97 R C -1.727 174.711 176.300 0.229 0.000 0.998 97 R CA -0.560 55.588 56.100 0.080 0.000 0.895 97 R CB 1.642 32.072 30.300 0.217 0.000 1.195 97 R HN 0.614 nan 8.270 nan 0.000 0.450 98 M N 5.209 124.909 119.600 0.166 0.000 2.378 98 M HA 0.363 4.843 4.480 -0.000 0.000 0.289 98 M C -2.162 174.267 176.300 0.215 0.000 1.136 98 M CA -0.624 54.694 55.300 0.030 0.000 0.917 98 M CB 1.935 34.481 32.600 -0.089 0.000 1.669 98 M HN 0.726 nan 8.290 nan 0.000 0.461 99 Y N 1.468 121.894 120.300 0.210 0.000 2.609 99 Y HA 0.920 5.469 4.550 -0.000 0.000 0.336 99 Y C -0.620 175.482 175.900 0.336 0.000 1.129 99 Y CA -0.463 57.852 58.100 0.358 0.000 1.040 99 Y CB 1.109 39.850 38.460 0.469 0.000 1.310 99 Y HN 0.948 nan 8.280 nan 0.000 0.460 100 G N -0.493 108.527 108.800 0.366 0.000 2.321 100 G HA2 0.497 4.457 3.960 -0.000 0.000 0.296 100 G HA3 0.497 4.457 3.960 -0.000 0.000 0.296 100 G C -1.718 172.893 174.900 -0.482 0.000 1.287 100 G CA -0.427 44.756 45.100 0.138 0.000 0.846 100 G HN 1.615 nan 8.290 nan 0.000 0.508 101 c N -0.680 117.791 118.600 -0.215 0.000 2.797 101 c HA 0.872 5.442 4.570 -0.000 0.000 0.306 101 c C -1.178 172.897 174.090 -0.025 0.000 1.207 101 c CA -1.243 54.965 56.329 -0.200 0.000 1.507 101 c CB 1.604 44.142 42.510 0.046 0.000 2.028 101 c HN 0.674 nan 8.230 nan 0.000 0.475 102 D N 0.761 121.131 120.400 -0.049 0.000 2.198 102 D HA 0.721 5.361 4.640 -0.000 0.000 0.247 102 D C -0.747 175.493 176.300 -0.100 0.000 1.010 102 D CA -0.134 53.872 54.000 0.011 0.000 0.880 102 D CB 2.185 43.018 40.800 0.055 0.000 1.209 102 D HN 0.535 nan 8.370 nan 0.000 0.451 103 V N 0.933 120.834 119.914 -0.021 0.000 2.789 103 V HA 0.656 4.776 4.120 -0.000 0.000 0.311 103 V C 0.749 176.868 176.094 0.042 0.000 1.073 103 V CA -0.563 61.739 62.300 0.004 0.000 0.921 103 V CB 2.159 33.998 31.823 0.027 0.000 1.009 103 V HN 0.626 nan 8.190 nan 0.000 0.426 104 G N 1.938 110.777 108.800 0.065 0.000 2.516 104 G HA2 0.260 4.220 3.960 -0.000 0.000 0.276 104 G HA3 0.260 4.220 3.960 -0.000 0.000 0.276 104 G C 1.101 176.103 174.900 0.171 0.000 1.390 104 G CA 0.458 45.604 45.100 0.076 0.000 1.050 104 G HN 0.675 nan 8.290 nan 0.000 0.519 105 S N -0.091 115.687 115.700 0.131 0.000 2.447 105 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 105 S C 1.755 176.479 174.600 0.206 0.000 1.006 105 S CA 1.512 59.814 58.200 0.170 0.000 0.957 105 S CB -0.199 63.044 63.200 0.072 0.000 0.773 105 S HN 0.702 nan 8.310 nan 0.000 0.507 106 D N -1.547 118.953 120.400 0.166 0.000 2.340 106 D HA -0.041 4.599 4.640 -0.000 0.000 0.220 106 D C -0.095 176.358 176.300 0.254 0.000 1.039 106 D CA -0.084 53.979 54.000 0.105 0.000 0.866 106 D CB -0.433 40.408 40.800 0.068 0.000 0.913 106 D HN 0.338 nan 8.370 nan 0.000 0.523 107 W N 0.585 121.918 121.300 0.056 0.000 3.160 107 W HA -0.230 4.429 4.660 -0.000 0.000 0.299 107 W C -0.177 176.374 176.519 0.053 0.000 1.141 107 W CA -0.529 56.852 57.345 0.059 0.000 0.612 107 W CB -2.343 27.136 29.460 0.032 0.000 2.186 107 W HN 0.073 nan 8.180 nan 0.000 1.364 108 R N 0.209 120.856 120.500 0.245 0.000 2.540 108 R HA 0.401 4.741 4.340 -0.000 0.000 0.287 108 R C 0.238 176.641 176.300 0.171 0.000 0.980 108 R CA -1.239 54.974 56.100 0.189 0.000 0.966 108 R CB 0.635 31.023 30.300 0.148 0.000 1.106 108 R HN -0.153 nan 8.270 nan 0.000 0.480 109 F N 2.646 122.626 119.950 0.050 0.000 2.604 109 F HA -0.173 4.354 4.527 -0.000 0.000 0.393 109 F C 0.629 176.454 175.800 0.040 0.000 1.043 109 F CA 0.502 58.521 58.000 0.031 0.000 1.227 109 F CB 0.447 39.453 39.000 0.009 0.000 1.016 109 F HN 0.436 nan 8.300 nan 0.000 0.556 110 L N 5.536 126.310 121.223 -0.749 0.000 2.526 110 L HA 0.411 4.751 4.340 -0.000 0.000 0.210 110 L C 0.166 176.576 176.870 -0.767 0.000 1.048 110 L CA 0.641 55.171 54.840 -0.517 0.000 0.852 110 L CB -0.095 41.819 42.059 -0.241 0.000 1.128 110 L HN 0.746 nan 8.230 nan 0.000 0.482 111 R N -1.429 118.427 120.500 -1.075 0.000 2.664 111 R HA 0.539 4.879 4.340 -0.000 0.000 0.266 111 R C -1.442 174.659 176.300 -0.331 0.000 1.046 111 R CA -0.215 55.553 56.100 -0.553 0.000 0.885 111 R CB 0.970 31.214 30.300 -0.092 0.000 1.254 111 R HN 0.107 nan 8.270 nan 0.000 0.465 112 G N 1.675 110.533 108.800 0.098 0.000 2.533 112 G HA2 0.713 4.673 3.960 -0.000 0.000 0.304 112 G HA3 0.713 4.673 3.960 -0.000 0.000 0.304 112 G C -1.890 173.056 174.900 0.078 0.000 1.263 112 G CA -0.661 44.455 45.100 0.027 0.000 0.964 112 G HN 0.512 nan 8.290 nan 0.000 0.479 113 Y N -1.544 118.914 120.300 0.264 0.000 2.581 113 Y HA 0.772 5.322 4.550 -0.000 0.000 0.337 113 Y C -0.931 175.205 175.900 0.394 0.000 1.108 113 Y CA -1.607 56.651 58.100 0.264 0.000 1.033 113 Y CB 1.947 40.525 38.460 0.197 0.000 1.318 113 Y HN 0.783 nan 8.280 nan 0.000 0.459 114 H N 0.390 119.732 119.070 0.454 0.000 3.287 114 H HA 0.479 5.035 4.556 -0.000 0.000 0.329 114 H C -1.781 173.861 175.328 0.524 0.000 1.130 114 H CA -0.251 56.087 56.048 0.484 0.000 1.593 114 H CB 1.124 31.108 29.762 0.371 0.000 1.916 114 H HN 0.826 nan 8.280 nan 0.000 0.503 115 Q N 2.773 122.755 119.800 0.303 0.000 2.351 115 Q HA 0.446 4.786 4.340 -0.000 0.000 0.273 115 Q C -1.568 174.648 176.000 0.360 0.000 1.077 115 Q CA -1.087 54.931 55.803 0.358 0.000 0.843 115 Q CB 2.931 31.842 28.738 0.288 0.000 1.367 115 Q HN 0.553 nan 8.270 nan 0.000 0.449 116 Y N -0.193 120.298 120.300 0.317 0.000 2.504 116 Y HA 0.719 5.269 4.550 -0.000 0.000 0.344 116 Y C -1.613 174.491 175.900 0.340 0.000 1.023 116 Y CA -0.660 57.644 58.100 0.339 0.000 1.020 116 Y CB 1.937 40.656 38.460 0.432 0.000 1.282 116 Y HN 0.698 nan 8.280 nan 0.000 0.454 117 A N 3.902 126.938 122.820 0.360 0.000 2.449 117 A HA 0.635 4.954 4.320 -0.000 0.000 0.302 117 A C -2.616 175.189 177.584 0.368 0.000 1.048 117 A CA -0.576 51.684 52.037 0.372 0.000 0.708 117 A CB 1.155 20.286 19.000 0.219 0.000 1.274 117 A HN 0.621 nan 8.150 nan 0.000 0.410 118 Y N 1.608 122.026 120.300 0.196 0.000 2.328 118 Y HA 0.410 4.960 4.550 -0.000 0.000 0.336 118 Y C -0.046 175.894 175.900 0.067 0.000 0.960 118 Y CA -1.076 57.079 58.100 0.092 0.000 1.134 118 Y CB 0.913 39.369 38.460 -0.007 0.000 1.166 118 Y HN 0.889 nan 8.280 nan 0.000 0.464 119 D N 4.613 124.860 120.400 -0.256 0.000 2.701 119 D HA -0.201 4.439 4.640 -0.000 0.000 0.235 119 D C 1.190 177.425 176.300 -0.109 0.000 1.155 119 D CA 1.790 55.627 54.000 -0.273 0.000 0.649 119 D CB -1.089 39.427 40.800 -0.474 0.000 1.050 119 D HN 1.221 nan 8.370 nan 0.000 0.425 120 G N -0.708 108.083 108.800 -0.015 0.000 2.179 120 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.260 120 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.260 120 G C 0.217 175.147 174.900 0.049 0.000 0.977 120 G CA 0.880 45.989 45.100 0.015 0.000 0.641 120 G HN 0.518 nan 8.290 nan 0.000 0.533 121 K N 0.843 121.291 120.400 0.080 0.000 2.203 121 K HA 0.543 4.863 4.320 -0.000 0.000 0.251 121 K C -0.727 175.995 176.600 0.204 0.000 0.944 121 K CA -1.128 55.229 56.287 0.117 0.000 0.829 121 K CB 1.398 33.960 32.500 0.104 0.000 1.125 121 K HN 0.008 nan 8.250 nan 0.000 0.430 122 D N 1.161 121.675 120.400 0.190 0.000 2.506 122 D HA -0.095 4.545 4.640 -0.000 0.000 0.234 122 D C -0.137 176.355 176.300 0.319 0.000 1.143 122 D CA 0.622 54.764 54.000 0.238 0.000 0.871 122 D CB 0.370 41.275 40.800 0.174 0.000 1.190 122 D HN 0.536 nan 8.370 nan 0.000 0.459 123 Y N 2.199 122.640 120.300 0.234 0.000 2.886 123 Y HA 0.392 4.942 4.550 -0.000 0.000 0.244 123 Y C -0.028 175.954 175.900 0.138 0.000 1.017 123 Y CA -0.022 58.206 58.100 0.213 0.000 1.389 123 Y CB 0.650 39.291 38.460 0.302 0.000 1.477 123 Y HN 0.419 nan 8.280 nan 0.000 0.466 124 I N 0.811 121.507 120.570 0.210 0.000 2.752 124 I HA 0.678 4.847 4.170 -0.000 0.000 0.295 124 I C -1.923 174.447 176.117 0.422 0.000 1.219 124 I CA -0.928 60.445 61.300 0.121 0.000 1.030 124 I CB 2.065 39.959 38.000 -0.177 0.000 1.259 124 I HN 0.186 nan 8.210 nan 0.000 0.423 125 A N 6.107 129.224 122.820 0.495 0.000 2.520 125 A HA 0.652 4.972 4.320 -0.000 0.000 0.298 125 A C -1.870 176.060 177.584 0.576 0.000 1.051 125 A CA -0.524 51.850 52.037 0.562 0.000 0.690 125 A CB 1.639 20.853 19.000 0.358 0.000 1.281 125 A HN 0.648 nan 8.150 nan 0.000 0.402 126 L N 1.754 123.247 121.223 0.451 0.000 2.367 126 L HA 0.348 4.688 4.340 -0.000 0.000 0.275 126 L C 0.481 177.355 176.870 0.006 0.000 1.129 126 L CA 0.468 55.244 54.840 -0.107 0.000 0.839 126 L CB 0.187 42.111 42.059 -0.225 0.000 1.133 126 L HN 0.711 nan 8.230 nan 0.000 0.453 127 K N 3.076 123.423 120.400 -0.087 0.000 2.120 127 K HA 0.044 4.364 4.320 -0.000 0.000 0.245 127 K C 0.772 177.381 176.600 0.014 0.000 1.024 127 K CA -0.194 56.094 56.287 0.003 0.000 0.906 127 K CB 0.613 33.108 32.500 -0.008 0.000 1.051 127 K HN 0.682 nan 8.250 nan 0.000 0.491 128 E N 1.113 121.345 120.200 0.054 0.000 2.209 128 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 128 E C 0.853 177.491 176.600 0.063 0.000 0.993 128 E CA 1.836 58.283 56.400 0.078 0.000 0.819 128 E CB 0.072 29.818 29.700 0.077 0.000 0.745 128 E HN 0.567 nan 8.360 nan 0.000 0.477 129 D N -0.187 120.227 120.400 0.022 0.000 2.363 129 D HA -0.140 4.500 4.640 -0.000 0.000 0.226 129 D C 0.996 177.283 176.300 -0.022 0.000 1.020 129 D CA 0.328 54.335 54.000 0.012 0.000 0.892 129 D CB -0.324 40.475 40.800 -0.002 0.000 0.900 129 D HN 0.378 nan 8.370 nan 0.000 0.531 130 L N -1.881 119.307 121.223 -0.058 0.000 4.367 130 L HA -0.322 4.018 4.340 -0.000 0.000 0.424 130 L C 1.072 177.832 176.870 -0.183 0.000 1.152 130 L CA 0.804 55.571 54.840 -0.122 0.000 0.974 130 L CB -1.627 40.401 42.059 -0.051 0.000 2.012 130 L HN 0.179 nan 8.230 nan 0.000 0.922 131 R N -0.980 119.413 120.500 -0.179 0.000 2.469 131 R HA 0.213 4.553 4.340 -0.000 0.000 0.250 131 R C 0.618 176.799 176.300 -0.197 0.000 0.909 131 R CA 0.728 56.739 56.100 -0.147 0.000 1.050 131 R CB 0.983 31.248 30.300 -0.059 0.000 1.256 131 R HN 0.473 nan 8.270 nan 0.000 0.550 132 S N -1.097 114.432 115.700 -0.284 0.000 2.667 132 S HA 0.603 5.073 4.470 -0.000 0.000 0.292 132 S C -1.245 173.121 174.600 -0.391 0.000 1.126 132 S CA -0.972 57.090 58.200 -0.230 0.000 0.881 132 S CB 1.414 64.590 63.200 -0.041 0.000 1.132 132 S HN 0.164 nan 8.310 nan 0.000 0.492 133 W N -0.027 121.328 121.300 0.092 0.000 2.781 133 W HA 0.610 5.270 4.660 -0.000 0.000 0.345 133 W C -0.538 176.017 176.519 0.060 0.000 1.085 133 W CA -0.649 56.757 57.345 0.102 0.000 1.198 133 W CB 1.969 31.495 29.460 0.111 0.000 1.423 133 W HN 0.540 nan 8.180 nan 0.000 0.532 134 T N 2.465 117.224 114.554 0.341 0.000 2.821 134 T HA 0.607 4.957 4.350 -0.000 0.000 0.307 134 T C -0.414 174.351 174.700 0.109 0.000 1.034 134 T CA -0.405 61.804 62.100 0.182 0.000 0.953 134 T CB 0.357 69.319 68.868 0.158 0.000 0.968 134 T HN 0.474 nan 8.240 nan 0.000 0.462 135 A N 2.189 125.016 122.820 0.012 0.000 2.288 135 A HA 0.792 5.112 4.320 -0.000 0.000 0.320 135 A C 1.164 178.686 177.584 -0.103 0.000 1.217 135 A CA -0.612 51.340 52.037 -0.141 0.000 0.840 135 A CB 0.720 19.582 19.000 -0.230 0.000 1.179 135 A HN 0.883 nan 8.150 nan 0.000 0.504 136 A N 1.875 124.625 122.820 -0.115 0.000 1.911 136 A HA 0.174 4.494 4.320 -0.000 0.000 0.212 136 A C 0.971 178.528 177.584 -0.045 0.000 1.189 136 A CA 1.132 53.145 52.037 -0.038 0.000 0.639 136 A CB -0.098 18.914 19.000 0.020 0.000 0.839 136 A HN 0.736 nan 8.150 nan 0.000 0.449 137 D N -2.169 118.173 120.400 -0.095 0.000 2.487 137 D HA 0.372 5.011 4.640 -0.000 0.000 0.262 137 D C 1.053 177.255 176.300 -0.163 0.000 1.130 137 D CA -0.510 53.451 54.000 -0.065 0.000 1.038 137 D CB 0.900 41.724 40.800 0.041 0.000 1.142 137 D HN -0.056 nan 8.370 nan 0.000 0.575 138 M N 0.379 119.888 119.600 -0.150 0.000 2.287 138 M HA 0.042 4.522 4.480 -0.000 0.000 0.266 138 M C 1.786 177.866 176.300 -0.366 0.000 1.079 138 M CA 0.746 55.915 55.300 -0.219 0.000 1.146 138 M CB -1.169 31.330 32.600 -0.168 0.000 1.374 138 M HN 0.475 nan 8.290 nan 0.000 0.435 139 A N 0.172 122.760 122.820 -0.387 0.000 1.877 139 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 139 A C 2.349 179.611 177.584 -0.537 0.000 1.186 139 A CA 2.112 53.795 52.037 -0.589 0.000 0.620 139 A CB -0.928 17.734 19.000 -0.564 0.000 0.822 139 A HN 0.458 nan 8.150 nan 0.000 0.443 140 A N -1.110 121.382 122.820 -0.548 0.000 1.969 140 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 140 A C 2.104 179.267 177.584 -0.701 0.000 1.169 140 A CA 1.628 53.088 52.037 -0.962 0.000 0.635 140 A CB -0.502 17.895 19.000 -1.004 0.000 0.810 140 A HN 0.643 nan 8.150 nan 0.000 0.445 141 Q N -0.990 118.473 119.800 -0.561 0.000 2.167 141 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 141 Q C 2.023 177.458 176.000 -0.942 0.000 0.970 141 Q CA 1.759 57.193 55.803 -0.616 0.000 0.855 141 Q CB -0.170 28.312 28.738 -0.426 0.000 0.911 141 Q HN 0.703 nan 8.270 nan 0.000 0.438 142 T N -0.255 113.853 114.554 -0.745 0.000 2.777 142 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 142 T C 1.838 176.205 174.700 -0.556 0.000 1.040 142 T CA 1.605 63.320 62.100 -0.641 0.000 1.141 142 T CB -0.322 68.147 68.868 -0.665 0.000 0.868 142 T HN 0.290 nan 8.240 nan 0.000 0.444 143 T N 1.607 115.804 114.554 -0.595 0.000 2.746 143 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 143 T C 1.962 176.143 174.700 -0.865 0.000 1.039 143 T CA 1.121 62.808 62.100 -0.689 0.000 1.142 143 T CB -0.158 68.259 68.868 -0.751 0.000 0.866 143 T HN 0.364 nan 8.240 nan 0.000 0.444 144 K N -0.067 119.873 120.400 -0.766 0.000 2.063 144 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 144 K C 2.203 178.647 176.600 -0.260 0.000 1.048 144 K CA 1.404 57.338 56.287 -0.587 0.000 0.928 144 K CB -0.093 32.168 32.500 -0.399 0.000 0.713 144 K HN 0.400 nan 8.250 nan 0.000 0.442 145 H N 0.751 119.675 119.070 -0.244 0.000 2.353 145 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 145 H C 1.937 177.198 175.328 -0.111 0.000 1.090 145 H CA 1.264 57.225 56.048 -0.145 0.000 1.327 145 H CB -0.153 29.527 29.762 -0.136 0.000 1.383 145 H HN 0.216 nan 8.280 nan 0.000 0.508 146 K N -0.226 120.160 120.400 -0.022 0.000 2.009 146 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 146 K C 2.153 178.841 176.600 0.148 0.000 1.049 146 K CA 1.418 57.724 56.287 0.031 0.000 0.929 146 K CB -0.181 32.318 32.500 -0.002 0.000 0.714 146 K HN 0.257 nan 8.250 nan 0.000 0.440 147 W N 1.741 122.902 121.300 -0.233 0.000 2.374 147 W HA -0.099 4.561 4.660 -0.000 0.000 0.288 147 W C 1.818 178.247 176.519 -0.150 0.000 1.218 147 W CA 0.704 57.885 57.345 -0.273 0.000 1.245 147 W CB -0.653 28.437 29.460 -0.617 0.000 1.126 147 W HN 0.251 nan 8.180 nan 0.000 0.545 148 E N -0.395 119.864 120.200 0.098 0.000 2.072 148 E HA -0.085 4.264 4.350 -0.000 0.000 0.190 148 E C 2.342 178.825 176.600 -0.194 0.000 0.982 148 E CA 1.273 57.693 56.400 0.033 0.000 0.803 148 E CB -0.380 29.363 29.700 0.073 0.000 0.755 148 E HN 0.106 nan 8.360 nan 0.000 0.453 149 A N 1.010 123.765 122.820 -0.107 0.000 2.015 149 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 149 A C 2.170 179.693 177.584 -0.101 0.000 1.163 149 A CA 1.423 53.386 52.037 -0.123 0.000 0.646 149 A CB -0.214 18.770 19.000 -0.027 0.000 0.806 149 A HN 0.253 nan 8.150 nan 0.000 0.448 150 A N -2.168 120.624 122.820 -0.046 0.000 2.275 150 A HA 0.262 4.581 4.320 -0.000 0.000 0.212 150 A C 0.594 178.229 177.584 0.086 0.000 1.201 150 A CA 0.297 52.355 52.037 0.036 0.000 0.843 150 A CB -0.503 18.506 19.000 0.016 0.000 0.873 150 A HN 0.583 nan 8.150 nan 0.000 0.492 151 H N -1.450 117.646 119.070 0.044 0.000 2.770 151 H HA -0.141 4.414 4.556 -0.000 0.000 0.309 151 H C 1.189 176.525 175.328 0.012 0.000 1.206 151 H CA 0.572 56.648 56.048 0.046 0.000 1.147 151 H CB -1.964 27.807 29.762 0.016 0.000 1.422 151 H HN 0.299 nan 8.280 nan 0.000 0.420 152 V N 0.019 119.959 119.914 0.044 0.000 2.343 152 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 152 V C 2.671 178.792 176.094 0.044 0.000 1.051 152 V CA 2.131 64.381 62.300 -0.083 0.000 1.036 152 V CB -0.650 30.933 31.823 -0.400 0.000 0.654 152 V HN 0.707 nan 8.190 nan 0.000 0.451 153 A N -0.139 122.842 122.820 0.269 0.000 1.917 153 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 153 A C 2.131 179.709 177.584 -0.010 0.000 1.182 153 A CA 2.255 54.347 52.037 0.092 0.000 0.633 153 A CB -0.538 18.464 19.000 0.004 0.000 0.819 153 A HN 0.590 nan 8.150 nan 0.000 0.448 154 E N -0.392 119.834 120.200 0.044 0.000 2.106 154 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 154 E C 2.286 178.877 176.600 -0.016 0.000 0.984 154 E CA 1.445 57.855 56.400 0.017 0.000 0.806 154 E CB -0.160 29.576 29.700 0.060 0.000 0.750 154 E HN 0.771 nan 8.360 nan 0.000 0.458 155 Q N -0.314 119.470 119.800 -0.026 0.000 2.083 155 Q HA -0.124 4.216 4.340 -0.000 0.000 0.198 155 Q C 1.888 177.851 176.000 -0.062 0.000 0.969 155 Q CA 0.691 56.460 55.803 -0.056 0.000 0.838 155 Q CB -0.011 28.669 28.738 -0.096 0.000 0.900 155 Q HN 0.180 nan 8.270 nan 0.000 0.436 156 L N 0.996 122.156 121.223 -0.103 0.000 2.046 156 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 156 L C 2.451 179.314 176.870 -0.013 0.000 1.077 156 L CA 1.871 56.651 54.840 -0.101 0.000 0.747 156 L CB -0.878 41.064 42.059 -0.196 0.000 0.896 156 L HN 0.211 nan 8.230 nan 0.000 0.432 157 R N -0.226 120.242 120.500 -0.054 0.000 2.081 157 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 157 R C 2.153 178.398 176.300 -0.090 0.000 1.131 157 R CA 1.659 57.713 56.100 -0.077 0.000 0.960 157 R CB -0.396 29.852 30.300 -0.087 0.000 0.856 157 R HN 0.255 nan 8.270 nan 0.000 0.436 158 A N 0.260 123.050 122.820 -0.051 0.000 1.902 158 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 158 A C 2.092 179.663 177.584 -0.021 0.000 1.181 158 A CA 1.354 53.363 52.037 -0.047 0.000 0.623 158 A CB -0.961 18.028 19.000 -0.019 0.000 0.818 158 A HN 0.659 nan 8.150 nan 0.000 0.443 159 Y N 0.603 120.855 120.300 -0.080 0.000 2.114 159 Y HA -0.159 4.391 4.550 -0.000 0.000 0.284 159 Y C 1.962 177.854 175.900 -0.013 0.000 1.143 159 Y CA 1.948 60.021 58.100 -0.045 0.000 1.135 159 Y CB -0.430 37.983 38.460 -0.079 0.000 0.980 159 Y HN 0.193 nan 8.280 nan 0.000 0.499 160 L N 0.022 121.185 121.223 -0.101 0.000 2.083 160 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 160 L C 2.150 178.913 176.870 -0.179 0.000 1.083 160 L CA 1.895 56.659 54.840 -0.127 0.000 0.752 160 L CB -0.475 41.626 42.059 0.071 0.000 0.899 160 L HN 0.325 nan 8.230 nan 0.000 0.433 161 E N -0.811 119.179 120.200 -0.351 0.000 2.400 161 E HA 0.019 4.368 4.350 -0.000 0.000 0.195 161 E C 1.700 178.123 176.600 -0.295 0.000 1.012 161 E CA 0.410 56.447 56.400 -0.607 0.000 0.875 161 E CB 0.299 29.519 29.700 -0.800 0.000 0.859 161 E HN 0.501 nan 8.360 nan 0.000 0.498 162 G N 0.518 109.195 108.800 -0.205 0.000 2.606 162 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.213 162 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.213 162 G C 1.377 176.230 174.900 -0.080 0.000 2.020 162 G CA 0.649 45.680 45.100 -0.115 0.000 0.814 162 G HN 0.204 nan 8.290 nan 0.000 0.685 163 T N -0.725 113.799 114.554 -0.050 0.000 2.778 163 T HA -0.237 4.112 4.350 -0.000 0.000 0.269 163 T C 2.319 177.028 174.700 0.014 0.000 1.050 163 T CA 2.332 64.481 62.100 0.081 0.000 1.137 163 T CB -0.871 68.106 68.868 0.182 0.000 0.860 163 T HN 0.328 nan 8.240 nan 0.000 0.468 164 c N 0.330 118.719 118.600 -0.351 0.000 2.436 164 c HA -0.002 4.568 4.570 -0.000 0.000 0.277 164 c C 2.760 176.844 174.090 -0.010 0.000 1.241 164 c CA 0.997 57.174 56.329 -0.253 0.000 1.721 164 c CB -1.341 40.939 42.510 -0.383 0.000 2.043 164 c HN 0.509 nan 8.230 nan 0.000 0.472 165 V N 0.712 120.621 119.914 -0.008 0.000 2.343 165 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 165 V C 2.388 178.466 176.094 -0.027 0.000 1.051 165 V CA 2.431 64.748 62.300 0.028 0.000 1.036 165 V CB -0.816 31.064 31.823 0.096 0.000 0.654 165 V HN 0.610 nan 8.190 nan 0.000 0.451 166 E N -1.150 119.033 120.200 -0.028 0.000 2.051 166 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 166 E C 2.008 178.458 176.600 -0.250 0.000 0.991 166 E CA 1.862 58.192 56.400 -0.116 0.000 0.799 166 E CB -0.209 29.425 29.700 -0.110 0.000 0.748 166 E HN 0.723 nan 8.360 nan 0.000 0.449 167 W N 0.394 121.545 121.300 -0.247 0.000 2.518 167 W HA -0.021 4.638 4.660 -0.000 0.000 0.273 167 W C 1.998 178.062 176.519 -0.758 0.000 1.247 167 W CA 0.015 57.053 57.345 -0.510 0.000 1.288 167 W CB -0.306 28.901 29.460 -0.422 0.000 1.107 167 W HN 0.128 nan 8.180 nan 0.000 0.586 168 L N 1.181 122.283 121.223 -0.202 0.000 1.994 168 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 168 L C 2.329 178.986 176.870 -0.356 0.000 1.071 168 L CA 1.936 56.668 54.840 -0.181 0.000 0.745 168 L CB -1.008 40.990 42.059 -0.102 0.000 0.892 168 L HN -0.090 nan 8.230 nan 0.000 0.431 169 R N -0.800 119.478 120.500 -0.369 0.000 2.096 169 R HA -0.204 4.135 4.340 -0.000 0.000 0.240 169 R C 2.507 178.620 176.300 -0.312 0.000 1.139 169 R CA 1.885 57.728 56.100 -0.428 0.000 0.952 169 R CB -0.528 29.685 30.300 -0.144 0.000 0.854 169 R HN 0.388 nan 8.270 nan 0.000 0.436 170 R N 0.071 120.384 120.500 -0.312 0.000 2.083 170 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 170 R C 1.897 178.133 176.300 -0.106 0.000 1.137 170 R CA 1.791 57.738 56.100 -0.255 0.000 0.951 170 R CB -0.303 29.729 30.300 -0.448 0.000 0.851 170 R HN 0.237 nan 8.270 nan 0.000 0.434 171 Y N 1.028 121.249 120.300 -0.131 0.000 2.181 171 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 171 Y C 2.314 177.925 175.900 -0.482 0.000 1.146 171 Y CA 0.807 58.779 58.100 -0.213 0.000 1.164 171 Y CB -0.790 37.548 38.460 -0.203 0.000 0.982 171 Y HN 0.058 nan 8.280 nan 0.000 0.515 172 L N 0.044 121.056 121.223 -0.352 0.000 2.083 172 L HA -0.214 4.125 4.340 -0.000 0.000 0.209 172 L C 2.545 179.272 176.870 -0.239 0.000 1.083 172 L CA 1.968 56.520 54.840 -0.481 0.000 0.752 172 L CB -0.532 40.999 42.059 -0.880 0.000 0.899 172 L HN 0.308 nan 8.230 nan 0.000 0.433 173 E N 0.428 120.564 120.200 -0.107 0.000 2.028 173 E HA -0.224 4.126 4.350 -0.000 0.000 0.190 173 E C 1.753 178.339 176.600 -0.023 0.000 0.984 173 E CA 1.374 57.791 56.400 0.028 0.000 0.800 173 E CB -0.073 29.672 29.700 0.076 0.000 0.758 173 E HN 0.426 nan 8.360 nan 0.000 0.448 174 N N 0.453 119.141 118.700 -0.020 0.000 2.223 174 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 174 N C 1.378 176.876 175.510 -0.021 0.000 1.016 174 N CA 1.405 54.475 53.050 0.034 0.000 0.863 174 N CB -0.241 38.337 38.487 0.152 0.000 0.983 174 N HN 0.316 nan 8.380 nan 0.000 0.429 175 G N 0.188 108.823 108.800 -0.274 0.000 3.707 175 G HA2 0.036 3.996 3.960 -0.000 0.000 0.286 175 G HA3 0.036 3.996 3.960 -0.000 0.000 0.286 175 G C 1.155 175.810 174.900 -0.408 0.000 1.112 175 G CA -0.360 44.422 45.100 -0.530 0.000 0.861 175 G HN 0.172 nan 8.290 nan 0.000 0.534 176 K N 0.856 121.136 120.400 -0.199 0.000 2.052 176 K HA -0.253 4.066 4.320 -0.000 0.000 0.215 176 K C 1.987 178.537 176.600 -0.083 0.000 1.053 176 K CA 2.088 58.312 56.287 -0.106 0.000 0.934 176 K CB -0.139 32.348 32.500 -0.022 0.000 0.717 176 K HN 0.392 nan 8.250 nan 0.000 0.450 177 E N -0.790 119.375 120.200 -0.059 0.000 2.130 177 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 177 E C 1.953 178.524 176.600 -0.048 0.000 0.998 177 E CA 1.920 58.303 56.400 -0.029 0.000 0.806 177 E CB -0.025 29.672 29.700 -0.005 0.000 0.738 177 E HN 0.418 nan 8.360 nan 0.000 0.459 178 T N 0.164 114.657 114.554 -0.103 0.000 2.837 178 T HA 0.066 4.416 4.350 -0.000 0.000 0.248 178 T C 1.816 176.407 174.700 -0.182 0.000 1.033 178 T CA 0.364 62.386 62.100 -0.130 0.000 1.150 178 T CB 0.047 68.875 68.868 -0.067 0.000 0.865 178 T HN 0.024 nan 8.240 nan 0.000 0.425 179 L N 0.798 121.868 121.223 -0.254 0.000 2.217 179 L HA 0.078 4.417 4.340 -0.000 0.000 0.211 179 L C 2.301 179.177 176.870 0.009 0.000 1.107 179 L CA 1.102 55.844 54.840 -0.163 0.000 0.783 179 L CB -0.348 41.458 42.059 -0.422 0.000 0.919 179 L HN 0.264 nan 8.230 nan 0.000 0.442 180 Q N -0.795 119.002 119.800 -0.006 0.000 2.319 180 Q HA 0.114 4.454 4.340 -0.000 0.000 0.202 180 Q C 0.683 176.770 176.000 0.145 0.000 0.896 180 Q CA -0.160 55.709 55.803 0.109 0.000 0.942 180 Q CB 0.745 29.539 28.738 0.093 0.000 1.083 180 Q HN 0.253 nan 8.270 nan 0.000 0.510 181 R N 0.152 120.725 120.500 0.122 0.000 2.549 181 R HA 0.441 4.781 4.340 -0.000 0.000 0.259 181 R C -0.532 175.912 176.300 0.240 0.000 1.095 181 R CA 0.167 56.349 56.100 0.137 0.000 1.148 181 R CB 1.544 31.890 30.300 0.077 0.000 1.181 181 R HN -0.139 nan 8.270 nan 0.000 0.571 182 T N 0.780 115.474 114.554 0.233 0.000 2.971 182 T HA 0.261 4.611 4.350 -0.000 0.000 0.304 182 T C -1.682 173.195 174.700 0.296 0.000 1.038 182 T CA -0.686 61.604 62.100 0.317 0.000 1.007 182 T CB 1.148 70.157 68.868 0.234 0.000 1.055 182 T HN 0.343 nan 8.240 nan 0.000 0.451 183 D N 2.701 123.330 120.400 0.381 0.000 2.440 183 D HA 0.509 5.149 4.640 -0.000 0.000 0.239 183 D C -0.014 176.450 176.300 0.273 0.000 1.084 183 D CA -0.292 53.877 54.000 0.281 0.000 0.843 183 D CB 1.714 42.667 40.800 0.254 0.000 1.097 183 D HN 0.678 nan 8.370 nan 0.000 0.531 184 A N 3.832 126.774 122.820 0.203 0.000 2.445 184 A HA 0.445 4.765 4.320 -0.000 0.000 0.242 184 A C -2.192 175.434 177.584 0.069 0.000 1.075 184 A CA -0.864 51.251 52.037 0.130 0.000 0.777 184 A CB -0.085 18.995 19.000 0.133 0.000 1.013 184 A HN 0.271 nan 8.150 nan 0.000 0.493 185 P HA 0.222 nan 4.420 nan 0.000 0.275 185 P C -0.908 176.458 177.300 0.109 0.000 1.227 185 P CA -0.116 63.039 63.100 0.092 0.000 0.781 185 P CB 0.435 32.077 31.700 -0.097 0.000 0.906 186 K N 1.626 122.128 120.400 0.170 0.000 2.284 186 K HA 0.350 4.670 4.320 -0.000 0.000 0.287 186 K C 0.545 177.269 176.600 0.207 0.000 1.081 186 K CA -0.277 56.102 56.287 0.152 0.000 0.910 186 K CB 0.293 32.873 32.500 0.134 0.000 1.088 186 K HN 0.506 nan 8.250 nan 0.000 0.478 187 T N 0.289 114.948 114.554 0.176 0.000 2.940 187 T HA 0.514 4.864 4.350 -0.000 0.000 0.288 187 T C -0.477 174.387 174.700 0.273 0.000 1.033 187 T CA -0.816 61.405 62.100 0.202 0.000 1.033 187 T CB 1.477 70.403 68.868 0.096 0.000 1.079 187 T HN 0.810 nan 8.240 nan 0.000 0.496 188 H N 0.269 119.447 119.070 0.180 0.000 2.935 188 H HA 0.445 5.001 4.556 -0.000 0.000 0.297 188 H C -2.173 173.336 175.328 0.302 0.000 1.423 188 H CA -1.085 55.069 56.048 0.176 0.000 1.161 188 H CB 1.161 30.985 29.762 0.103 0.000 1.841 188 H HN 0.740 nan 8.280 nan 0.000 0.506 189 M N 1.818 121.606 119.600 0.315 0.000 2.602 189 M HA 0.424 4.904 4.480 -0.000 0.000 0.312 189 M C -0.755 175.867 176.300 0.537 0.000 1.181 189 M CA -0.598 54.943 55.300 0.401 0.000 0.910 189 M CB 2.387 35.312 32.600 0.542 0.000 1.723 189 M HN 0.859 nan 8.290 nan 0.000 0.459 190 T N -1.383 113.419 114.554 0.414 0.000 2.907 190 T HA 0.527 4.877 4.350 -0.000 0.000 0.292 190 T C -1.128 173.597 174.700 0.043 0.000 1.043 190 T CA -0.749 61.537 62.100 0.309 0.000 1.003 190 T CB 1.747 70.774 68.868 0.266 0.000 1.084 190 T HN 0.717 nan 8.240 nan 0.000 0.483 191 H N 1.257 120.183 119.070 -0.239 0.000 2.667 191 H HA 0.401 4.956 4.556 -0.001 0.000 0.353 191 H C -1.687 173.531 175.328 -0.184 0.000 1.072 191 H CA -0.406 55.333 56.048 -0.515 0.000 1.214 191 H CB 1.614 30.604 29.762 -1.286 0.000 1.600 191 H HN 0.901 nan 8.280 nan 0.000 0.527 192 H N 3.417 122.225 119.070 -0.437 0.000 2.934 192 H HA 0.400 4.956 4.556 -0.001 0.000 0.340 192 H C -1.354 173.804 175.328 -0.284 0.000 1.008 192 H CA -0.404 55.509 56.048 -0.225 0.000 1.317 192 H CB 1.448 31.108 29.762 -0.170 0.000 1.670 192 H HN 0.791 nan 8.280 nan 0.000 0.516 193 A N 4.707 127.190 122.820 -0.562 0.000 2.491 193 A HA 0.190 4.510 4.320 -0.000 0.000 0.261 193 A C 0.790 178.073 177.584 -0.501 0.000 1.101 193 A CA -0.107 51.672 52.037 -0.429 0.000 0.772 193 A CB 0.326 19.172 19.000 -0.257 0.000 1.043 193 A HN 0.567 nan 8.150 nan 0.000 0.501 194 V N 2.576 122.313 119.914 -0.295 0.000 2.725 194 V HA 0.043 4.163 4.120 -0.000 0.000 0.247 194 V C 1.270 177.279 176.094 -0.142 0.000 1.058 194 V CA 2.101 64.297 62.300 -0.172 0.000 1.080 194 V CB -0.260 31.472 31.823 -0.151 0.000 0.713 194 V HN 1.158 nan 8.190 nan 0.000 0.465 195 S N -1.331 114.273 115.700 -0.159 0.000 2.800 195 S HA 0.173 4.643 4.470 -0.000 0.000 0.293 195 S C 0.443 175.011 174.600 -0.053 0.000 1.209 195 S CA 0.092 58.241 58.200 -0.084 0.000 0.884 195 S CB 0.891 64.053 63.200 -0.063 0.000 1.244 195 S HN 0.243 nan 8.310 nan 0.000 0.540 196 D N 0.607 121.042 120.400 0.058 0.000 2.269 196 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 196 D C 1.034 177.409 176.300 0.124 0.000 0.963 196 D CA 1.625 55.674 54.000 0.082 0.000 0.864 196 D CB -0.608 40.248 40.800 0.093 0.000 0.936 196 D HN 0.843 nan 8.370 nan 0.000 0.505 197 H N -1.491 117.555 119.070 -0.039 0.000 2.767 197 H HA 0.546 5.101 4.556 -0.001 0.000 0.260 197 H C -0.496 174.802 175.328 -0.049 0.000 1.172 197 H CA -0.570 55.458 56.048 -0.033 0.000 1.048 197 H CB 0.072 29.820 29.762 -0.023 0.000 1.697 197 H HN 0.098 nan 8.280 nan 0.000 0.606 198 E N 0.471 120.436 120.200 -0.391 0.000 2.413 198 E HA 0.747 5.096 4.350 -0.000 0.000 0.277 198 E C -1.569 174.851 176.600 -0.301 0.000 0.958 198 E CA -1.029 55.145 56.400 -0.376 0.000 0.779 198 E CB 2.890 32.292 29.700 -0.497 0.000 1.278 198 E HN 0.402 nan 8.360 nan 0.000 0.456 199 A N 1.202 123.820 122.820 -0.337 0.000 2.574 199 A HA 0.582 4.902 4.320 -0.000 0.000 0.297 199 A C -1.086 176.194 177.584 -0.506 0.000 1.062 199 A CA -0.641 51.125 52.037 -0.452 0.000 0.686 199 A CB 1.954 20.597 19.000 -0.596 0.000 1.285 199 A HN 0.393 nan 8.150 nan 0.000 0.403 200 T N 2.408 116.676 114.554 -0.477 0.000 2.771 200 T HA 0.504 4.854 4.350 -0.000 0.000 0.291 200 T C -0.688 173.710 174.700 -0.503 0.000 0.954 200 T CA -0.078 61.773 62.100 -0.414 0.000 1.045 200 T CB 0.437 69.159 68.868 -0.244 0.000 0.917 200 T HN 0.368 nan 8.240 nan 0.000 0.484 201 L N 4.006 124.924 121.223 -0.508 0.000 2.298 201 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 201 L C 0.117 176.903 176.870 -0.140 0.000 1.013 201 L CA -0.438 54.163 54.840 -0.398 0.000 0.824 201 L CB 1.181 42.861 42.059 -0.632 0.000 1.221 201 L HN 0.554 nan 8.230 nan 0.000 0.418 202 R N 3.141 123.670 120.500 0.048 0.000 2.437 202 R HA 0.490 4.830 4.340 -0.000 0.000 0.310 202 R C -1.245 175.200 176.300 0.242 0.000 0.955 202 R CA -0.375 55.775 56.100 0.085 0.000 0.851 202 R CB 1.365 31.520 30.300 -0.241 0.000 1.161 202 R HN 0.687 nan 8.270 nan 0.000 0.446 203 c N 6.457 125.217 118.600 0.267 0.000 2.273 203 c HA 0.551 5.121 4.570 -0.000 0.000 0.328 203 c C -0.997 173.082 174.090 -0.019 0.000 1.275 203 c CA -0.630 55.752 56.329 0.087 0.000 1.704 203 c CB -0.506 41.879 42.510 -0.209 0.000 2.326 203 c HN 0.885 nan 8.230 nan 0.000 0.517 204 W N 4.028 125.256 121.300 -0.119 0.000 2.496 204 W HA 0.621 5.280 4.660 -0.001 0.000 0.327 204 W C -0.039 176.497 176.519 0.028 0.000 1.086 204 W CA -0.410 56.900 57.345 -0.058 0.000 1.222 204 W CB 1.460 30.723 29.460 -0.328 0.000 1.304 204 W HN 0.876 nan 8.180 nan 0.000 0.547 205 A N 4.356 127.425 122.820 0.414 0.000 2.375 205 A HA 0.786 5.106 4.320 -0.000 0.000 0.291 205 A C -1.381 176.559 177.584 0.593 0.000 1.160 205 A CA -0.537 51.703 52.037 0.339 0.000 0.747 205 A CB 0.346 19.391 19.000 0.075 0.000 1.170 205 A HN 0.665 nan 8.150 nan 0.000 0.458 206 L N 1.411 122.933 121.223 0.497 0.000 2.319 206 L HA 0.531 4.871 4.340 -0.000 0.000 0.267 206 L C 0.850 177.901 176.870 0.302 0.000 1.011 206 L CA -0.573 54.508 54.840 0.401 0.000 0.818 206 L CB 1.943 44.173 42.059 0.285 0.000 1.316 206 L HN 1.062 nan 8.230 nan 0.000 0.432 207 S N 0.300 116.062 115.700 0.104 0.000 3.378 207 S HA -0.244 4.226 4.470 -0.000 0.000 0.365 207 S C -0.404 174.267 174.600 0.119 0.000 0.951 207 S CA 0.739 58.957 58.200 0.031 0.000 1.274 207 S CB -2.556 60.673 63.200 0.048 0.000 0.915 207 S HN 0.499 nan 8.310 nan 0.000 0.513 208 F N -1.761 118.264 119.950 0.126 0.000 2.483 208 F HA 0.909 5.436 4.527 -0.000 0.000 0.329 208 F C -0.298 175.695 175.800 0.322 0.000 1.064 208 F CA -1.939 56.099 58.000 0.063 0.000 0.986 208 F CB 0.779 39.604 39.000 -0.292 0.000 1.218 208 F HN 0.187 nan 8.300 nan 0.000 0.484 209 Y N 2.293 122.865 120.300 0.454 0.000 2.480 209 Y HA 0.460 5.010 4.550 -0.000 0.000 0.329 209 Y C -2.943 173.264 175.900 0.510 0.000 1.127 209 Y CA -2.286 56.097 58.100 0.471 0.000 1.037 209 Y CB 2.287 40.937 38.460 0.317 0.000 1.320 209 Y HN 0.524 nan 8.280 nan 0.000 0.446 210 P HA 0.189 nan 4.420 nan 0.000 0.286 210 P C -0.076 177.181 177.300 -0.071 0.000 1.293 210 P CA 0.493 63.191 63.100 -0.671 0.000 0.770 210 P CB 0.940 32.308 31.700 -0.554 0.000 1.206 211 A N -0.888 121.663 122.820 -0.448 0.000 2.015 211 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 211 A C 1.155 178.719 177.584 -0.034 0.000 1.163 211 A CA 1.031 52.776 52.037 -0.486 0.000 0.646 211 A CB -1.158 17.101 19.000 -1.235 0.000 0.806 211 A HN 0.601 nan 8.150 nan 0.000 0.448 212 E N -0.123 120.016 120.200 -0.102 0.000 2.558 212 E HA 0.336 4.686 4.350 -0.000 0.000 0.255 212 E C -0.485 176.104 176.600 -0.019 0.000 0.968 212 E CA 0.590 56.938 56.400 -0.086 0.000 0.939 212 E CB -0.034 29.580 29.700 -0.144 0.000 0.921 212 E HN 0.420 nan 8.360 nan 0.000 0.477 213 I N 2.690 123.226 120.570 -0.055 0.000 2.897 213 I HA 0.271 4.440 4.170 -0.000 0.000 0.299 213 I C -1.448 174.610 176.117 -0.099 0.000 1.527 213 I CA -0.362 60.885 61.300 -0.089 0.000 0.979 213 I CB 2.198 40.022 38.000 -0.293 0.000 1.360 213 I HN 0.452 nan 8.210 nan 0.000 0.495 214 T N 6.330 120.826 114.554 -0.097 0.000 2.847 214 T HA 0.544 4.893 4.350 -0.000 0.000 0.291 214 T C -1.187 173.464 174.700 -0.082 0.000 0.998 214 T CA -0.276 61.778 62.100 -0.077 0.000 0.967 214 T CB 1.210 70.043 68.868 -0.057 0.000 0.954 214 T HN 0.303 nan 8.240 nan 0.000 0.441 215 L N 3.548 124.722 121.223 -0.081 0.000 2.349 215 L HA 0.792 5.132 4.340 -0.000 0.000 0.278 215 L C -0.456 176.377 176.870 -0.061 0.000 0.996 215 L CA 0.201 54.986 54.840 -0.092 0.000 0.825 215 L CB 1.700 43.700 42.059 -0.099 0.000 1.243 215 L HN 0.638 nan 8.230 nan 0.000 0.412 216 T N 3.028 117.541 114.554 -0.070 0.000 2.883 216 T HA 0.512 4.861 4.350 -0.000 0.000 0.301 216 T C -1.712 172.991 174.700 0.006 0.000 1.158 216 T CA -0.284 61.819 62.100 0.005 0.000 1.007 216 T CB 1.030 69.910 68.868 0.020 0.000 1.186 216 T HN 0.488 nan 8.240 nan 0.000 0.499 217 W N 1.487 122.868 121.300 0.135 0.000 2.689 217 W HA 0.666 5.325 4.660 -0.000 0.000 0.340 217 W C -0.081 176.545 176.519 0.180 0.000 1.060 217 W CA -0.515 56.946 57.345 0.194 0.000 1.218 217 W CB 1.610 31.175 29.460 0.175 0.000 1.410 217 W HN 0.426 nan 8.180 nan 0.000 0.528 218 Q N 2.034 122.168 119.800 0.557 0.000 2.421 218 Q HA 0.498 4.838 4.340 -0.000 0.000 0.280 218 Q C -1.028 175.101 176.000 0.217 0.000 1.085 218 Q CA -1.330 54.652 55.803 0.299 0.000 0.807 218 Q CB 3.241 32.100 28.738 0.201 0.000 1.405 218 Q HN 0.374 nan 8.270 nan 0.000 0.419 219 R N 1.529 122.018 120.500 -0.018 0.000 2.409 219 R HA 0.204 4.544 4.340 -0.000 0.000 0.313 219 R C -1.118 175.088 176.300 -0.156 0.000 0.953 219 R CA -0.132 55.767 56.100 -0.335 0.000 0.849 219 R CB 0.597 30.576 30.300 -0.536 0.000 1.171 219 R HN 0.671 nan 8.270 nan 0.000 0.458 220 D N 3.354 123.687 120.400 -0.112 0.000 2.870 220 D HA -0.169 4.470 4.640 -0.000 0.000 0.228 220 D C 0.650 176.947 176.300 -0.005 0.000 1.147 220 D CA 2.036 56.010 54.000 -0.043 0.000 0.757 220 D CB -1.013 39.752 40.800 -0.057 0.000 1.091 220 D HN 1.063 nan 8.370 nan 0.000 0.429 221 G N -0.722 108.096 108.800 0.030 0.000 2.143 221 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.248 221 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.248 221 G C -0.174 174.723 174.900 -0.005 0.000 0.991 221 G CA 0.457 45.575 45.100 0.030 0.000 0.689 221 G HN 0.486 nan 8.290 nan 0.000 0.522 222 E N 1.143 121.341 120.200 -0.004 0.000 2.187 222 E HA 0.413 4.763 4.350 -0.000 0.000 0.268 222 E C -1.064 175.543 176.600 0.012 0.000 0.896 222 E CA -1.063 55.331 56.400 -0.009 0.000 0.766 222 E CB 1.464 31.155 29.700 -0.014 0.000 1.142 222 E HN 0.187 nan 8.360 nan 0.000 0.408 223 D N 2.279 122.680 120.400 0.002 0.000 2.525 223 D HA -0.055 4.585 4.640 -0.000 0.000 0.235 223 D C 0.403 176.738 176.300 0.058 0.000 1.137 223 D CA 0.619 54.635 54.000 0.027 0.000 0.868 223 D CB 0.565 41.365 40.800 0.001 0.000 1.180 223 D HN 0.254 nan 8.370 nan 0.000 0.465 224 Q N 1.329 121.194 119.800 0.109 0.000 2.182 224 Q HA 0.069 4.409 4.340 -0.000 0.000 0.270 224 Q C 0.960 177.020 176.000 0.100 0.000 0.861 224 Q CA -0.055 55.817 55.803 0.116 0.000 1.098 224 Q CB 0.368 29.220 28.738 0.189 0.000 1.188 224 Q HN 0.510 nan 8.270 nan 0.000 0.464 225 T N -0.047 114.550 114.554 0.071 0.000 2.620 225 T HA -0.296 4.054 4.350 -0.000 0.000 0.267 225 T C 1.686 176.409 174.700 0.040 0.000 1.044 225 T CA 1.657 63.788 62.100 0.052 0.000 1.161 225 T CB -0.009 68.874 68.868 0.026 0.000 0.862 225 T HN 0.307 nan 8.240 nan 0.000 0.438 226 Q N 0.813 120.631 119.800 0.030 0.000 2.436 226 Q HA -0.015 4.325 4.340 -0.000 0.000 0.209 226 Q C 0.639 176.650 176.000 0.019 0.000 0.965 226 Q CA 0.977 56.791 55.803 0.019 0.000 0.910 226 Q CB 0.118 28.863 28.738 0.013 0.000 0.980 226 Q HN 0.627 nan 8.270 nan 0.000 0.491 227 D N -0.929 119.489 120.400 0.030 0.000 2.501 227 D HA 0.079 4.719 4.640 -0.000 0.000 0.226 227 D C -0.859 175.448 176.300 0.011 0.000 1.198 227 D CA 0.101 54.111 54.000 0.017 0.000 0.830 227 D CB 0.985 41.799 40.800 0.025 0.000 1.014 227 D HN -0.111 nan 8.370 nan 0.000 0.496 228 T N 0.456 115.032 114.554 0.037 0.000 2.807 228 T HA 0.230 4.579 4.350 -0.000 0.000 0.279 228 T C -0.495 174.236 174.700 0.051 0.000 0.993 228 T CA -0.658 61.481 62.100 0.064 0.000 0.970 228 T CB 2.152 71.112 68.868 0.154 0.000 0.950 228 T HN -0.018 nan 8.240 nan 0.000 0.441 229 E N 2.860 123.100 120.200 0.067 0.000 2.130 229 E HA 0.394 4.744 4.350 -0.000 0.000 0.284 229 E C -1.244 175.362 176.600 0.010 0.000 1.018 229 E CA -0.668 55.760 56.400 0.048 0.000 0.817 229 E CB 0.551 30.324 29.700 0.121 0.000 1.078 229 E HN 0.302 nan 8.360 nan 0.000 0.396 230 L N 6.620 127.777 121.223 -0.110 0.000 2.319 230 L HA 0.319 4.659 4.340 -0.000 0.000 0.281 230 L C -0.828 175.817 176.870 -0.375 0.000 1.005 230 L CA -0.811 53.909 54.840 -0.201 0.000 0.828 230 L CB 1.424 43.427 42.059 -0.093 0.000 1.227 230 L HN 0.343 nan 8.230 nan 0.000 0.415 231 V N 1.927 121.436 119.914 -0.674 0.000 2.904 231 V HA 0.559 4.679 4.120 -0.000 0.000 0.305 231 V C 0.150 176.026 176.094 -0.364 0.000 1.067 231 V CA -0.724 61.196 62.300 -0.634 0.000 1.044 231 V CB 1.281 32.491 31.823 -1.022 0.000 1.050 231 V HN 0.943 nan 8.190 nan 0.000 0.475 232 E N 1.604 121.656 120.200 -0.246 0.000 2.360 232 E HA 0.164 4.514 4.350 -0.000 0.000 0.269 232 E C -0.085 176.460 176.600 -0.091 0.000 1.022 232 E CA -0.394 55.922 56.400 -0.140 0.000 0.887 232 E CB 0.671 30.311 29.700 -0.101 0.000 0.990 232 E HN 0.773 nan 8.360 nan 0.000 0.426 233 T N 4.634 119.169 114.554 -0.032 0.000 2.905 233 T HA -0.004 4.346 4.350 -0.000 0.000 0.299 233 T C 0.063 174.824 174.700 0.101 0.000 1.024 233 T CA 0.312 62.454 62.100 0.071 0.000 1.151 233 T CB -0.020 68.894 68.868 0.076 0.000 0.987 233 T HN 0.550 nan 8.240 nan 0.000 0.535 234 R N 3.539 124.143 120.500 0.172 0.000 2.807 234 R HA 0.590 4.930 4.340 -0.000 0.000 0.276 234 R C -3.244 173.188 176.300 0.220 0.000 0.979 234 R CA -2.505 53.699 56.100 0.172 0.000 0.928 234 R CB 1.525 31.880 30.300 0.092 0.000 1.191 234 R HN 0.267 nan 8.270 nan 0.000 0.471 235 P HA 0.097 nan 4.420 nan 0.000 0.281 235 P C -0.065 177.143 177.300 -0.154 0.000 1.252 235 P CA -0.154 62.846 63.100 -0.167 0.000 0.778 235 P CB 1.725 33.365 31.700 -0.100 0.000 0.895 236 A N 3.346 126.015 122.820 -0.252 0.000 2.067 236 A HA 0.280 4.600 4.320 -0.000 0.000 0.217 236 A C 1.678 179.193 177.584 -0.115 0.000 1.156 236 A CA 1.331 53.288 52.037 -0.134 0.000 0.683 236 A CB -1.174 17.743 19.000 -0.140 0.000 0.808 236 A HN 0.690 nan 8.150 nan 0.000 0.455 237 G N -0.151 108.554 108.800 -0.158 0.000 2.195 237 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.224 237 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.224 237 G C 0.233 175.069 174.900 -0.107 0.000 0.990 237 G CA 0.765 45.800 45.100 -0.109 0.000 0.639 237 G HN 0.874 nan 8.290 nan 0.000 0.514 238 D N -0.655 119.666 120.400 -0.131 0.000 2.535 238 D HA 0.460 5.100 4.640 -0.000 0.000 0.229 238 D C 1.596 177.824 176.300 -0.120 0.000 1.238 238 D CA 0.570 54.508 54.000 -0.103 0.000 0.824 238 D CB -0.217 40.535 40.800 -0.080 0.000 1.045 238 D HN 1.530 nan 8.370 nan 0.000 0.500 239 G N 0.184 108.878 108.800 -0.176 0.000 2.234 239 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.235 239 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.235 239 G C 0.570 175.340 174.900 -0.217 0.000 0.997 239 G CA 0.399 45.406 45.100 -0.156 0.000 0.623 239 G HN 0.827 nan 8.290 nan 0.000 0.514 240 T N -1.311 113.076 114.554 -0.280 0.000 2.884 240 T HA 0.796 5.146 4.350 -0.000 0.000 0.277 240 T C -0.092 174.193 174.700 -0.692 0.000 0.976 240 T CA -0.627 61.314 62.100 -0.265 0.000 0.956 240 T CB 2.033 70.833 68.868 -0.113 0.000 1.113 240 T HN 0.420 nan 8.240 nan 0.000 0.554 241 F N -0.323 119.356 119.950 -0.451 0.000 2.631 241 F HA 0.621 5.148 4.527 -0.000 0.000 0.328 241 F C 0.312 175.576 175.800 -0.893 0.000 1.067 241 F CA -0.973 56.642 58.000 -0.642 0.000 0.969 241 F CB 2.360 40.939 39.000 -0.702 0.000 1.332 241 F HN 0.612 nan 8.300 nan 0.000 0.490 242 Q N 0.816 120.527 119.800 -0.148 0.000 2.495 242 Q HA 0.686 5.025 4.340 -0.000 0.000 0.287 242 Q C -1.581 174.660 176.000 0.401 0.000 1.078 242 Q CA -1.391 54.542 55.803 0.218 0.000 0.793 242 Q CB 3.826 32.737 28.738 0.290 0.000 1.459 242 Q HN 0.552 nan 8.270 nan 0.000 0.422 243 K N 1.009 121.684 120.400 0.457 0.000 2.610 243 K HA 0.436 4.755 4.320 -0.000 0.000 0.278 243 K C -2.102 174.568 176.600 0.117 0.000 0.964 243 K CA -0.592 55.810 56.287 0.191 0.000 0.859 243 K CB 1.811 34.428 32.500 0.196 0.000 1.434 243 K HN 0.776 nan 8.250 nan 0.000 0.410 244 W N 1.173 122.354 121.300 -0.199 0.000 3.107 244 W HA 0.815 5.475 4.660 -0.000 0.000 0.331 244 W C -1.927 174.458 176.519 -0.222 0.000 1.204 244 W CA -1.046 56.068 57.345 -0.385 0.000 1.184 244 W CB 1.358 30.217 29.460 -1.003 0.000 1.421 244 W HN 0.687 nan 8.180 nan 0.000 0.544 245 A N 1.590 124.585 122.820 0.292 0.000 2.371 245 A HA 0.914 5.234 4.320 -0.000 0.000 0.311 245 A C -1.282 176.676 177.584 0.622 0.000 1.068 245 A CA -0.512 51.742 52.037 0.362 0.000 0.744 245 A CB 1.367 20.507 19.000 0.233 0.000 1.239 245 A HN 1.343 nan 8.150 nan 0.000 0.435 246 A N 1.145 124.258 122.820 0.487 0.000 2.475 246 A HA 0.856 5.176 4.320 -0.000 0.000 0.301 246 A C -0.639 176.877 177.584 -0.113 0.000 1.059 246 A CA -0.212 51.944 52.037 0.199 0.000 0.710 246 A CB 1.540 20.616 19.000 0.126 0.000 1.288 246 A HN 2.190 nan 8.150 nan 0.000 0.408 247 V N -0.764 118.863 119.914 -0.478 0.000 2.925 247 V HA 0.777 4.897 4.120 -0.000 0.000 0.311 247 V C -0.582 175.196 176.094 -0.526 0.000 1.104 247 V CA -0.883 61.104 62.300 -0.520 0.000 0.954 247 V CB 1.273 32.632 31.823 -0.772 0.000 1.022 247 V HN 0.710 nan 8.190 nan 0.000 0.427 248 V N 3.754 123.445 119.914 -0.372 0.000 2.406 248 V HA 0.468 4.587 4.120 -0.000 0.000 0.272 248 V C 0.104 175.964 176.094 -0.390 0.000 1.043 248 V CA -0.220 61.872 62.300 -0.346 0.000 0.915 248 V CB 1.404 33.093 31.823 -0.223 0.000 0.988 248 V HN 0.748 nan 8.190 nan 0.000 0.466 249 V N 7.921 127.560 119.914 -0.458 0.000 2.513 249 V HA 0.397 4.517 4.120 -0.000 0.000 0.299 249 V C -2.383 173.576 176.094 -0.226 0.000 1.035 249 V CA -2.189 59.860 62.300 -0.419 0.000 0.889 249 V CB 2.112 33.572 31.823 -0.605 0.000 0.988 249 V HN 0.729 nan 8.190 nan 0.000 0.440 250 P HA 0.187 nan 4.420 nan 0.000 0.276 250 P C -0.243 177.045 177.300 -0.020 0.000 1.243 250 P CA -0.025 63.048 63.100 -0.044 0.000 0.768 250 P CB 0.445 32.165 31.700 0.033 0.000 0.856 251 S N 2.857 118.538 115.700 -0.031 0.000 2.593 251 S HA 0.249 4.719 4.470 -0.000 0.000 0.300 251 S C 1.629 176.260 174.600 0.052 0.000 1.267 251 S CA 1.294 59.501 58.200 0.012 0.000 1.065 251 S CB -0.632 62.580 63.200 0.019 0.000 0.807 251 S HN 0.909 nan 8.310 nan 0.000 0.499 252 G N 2.805 111.648 108.800 0.073 0.000 2.195 252 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.224 252 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.224 252 G C 0.334 175.298 174.900 0.106 0.000 0.990 252 G CA 0.136 45.287 45.100 0.084 0.000 0.639 252 G HN 0.644 nan 8.290 nan 0.000 0.514 253 Q N -0.348 119.529 119.800 0.127 0.000 2.179 253 Q HA 0.301 4.640 4.340 -0.000 0.000 0.213 253 Q C 1.677 177.847 176.000 0.285 0.000 0.833 253 Q CA 0.101 56.015 55.803 0.186 0.000 0.990 253 Q CB 0.393 29.259 28.738 0.213 0.000 1.132 253 Q HN 0.509 nan 8.270 nan 0.000 0.493 254 E N 1.455 121.794 120.200 0.231 0.000 2.114 254 E HA -0.293 4.057 4.350 -0.000 0.000 0.199 254 E C 1.780 178.616 176.600 0.393 0.000 1.008 254 E CA 1.998 58.569 56.400 0.285 0.000 0.810 254 E CB -0.050 29.836 29.700 0.310 0.000 0.739 254 E HN 0.461 nan 8.360 nan 0.000 0.456 255 Q N 0.648 120.631 119.800 0.305 0.000 2.291 255 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 255 Q C 1.510 177.639 176.000 0.215 0.000 0.976 255 Q CA 1.547 57.499 55.803 0.248 0.000 0.875 255 Q CB -0.348 28.490 28.738 0.166 0.000 0.927 255 Q HN 0.309 nan 8.270 nan 0.000 0.450 256 R N -1.003 119.613 120.500 0.194 0.000 2.313 256 R HA 0.104 4.444 4.340 -0.000 0.000 0.199 256 R C -0.539 175.750 176.300 -0.018 0.000 0.958 256 R CA -0.003 56.124 56.100 0.045 0.000 1.047 256 R CB -0.056 30.202 30.300 -0.071 0.000 0.955 256 R HN 0.204 nan 8.270 nan 0.000 0.481 257 Y N 1.590 122.008 120.300 0.197 0.000 2.342 257 Y HA 0.297 4.847 4.550 -0.000 0.000 0.334 257 Y C 0.449 176.616 175.900 0.445 0.000 1.067 257 Y CA -0.581 57.704 58.100 0.308 0.000 1.128 257 Y CB 2.023 40.614 38.460 0.218 0.000 1.200 257 Y HN -0.008 nan 8.280 nan 0.000 0.464 258 T N -0.698 114.214 114.554 0.596 0.000 2.876 258 T HA 0.472 4.822 4.350 -0.000 0.000 0.289 258 T C -0.945 173.810 174.700 0.092 0.000 1.014 258 T CA -0.858 61.418 62.100 0.292 0.000 0.986 258 T CB 1.161 70.103 68.868 0.123 0.000 1.021 258 T HN 0.768 nan 8.240 nan 0.000 0.458 259 c N 4.122 122.445 118.600 -0.462 0.000 2.319 259 c HA 0.596 5.166 4.570 -0.000 0.000 0.335 259 c C -0.361 173.390 174.090 -0.565 0.000 1.274 259 c CA -0.368 55.467 56.329 -0.824 0.000 1.806 259 c CB -0.701 41.097 42.510 -1.186 0.000 2.329 259 c HN 1.000 nan 8.230 nan 0.000 0.524 260 H N 4.172 123.077 119.070 -0.275 0.000 2.489 260 H HA 0.530 5.086 4.556 -0.000 0.000 0.343 260 H C -0.876 174.361 175.328 -0.152 0.000 1.086 260 H CA -0.366 55.591 56.048 -0.152 0.000 1.198 260 H CB 1.880 31.590 29.762 -0.087 0.000 1.490 260 H HN 0.512 nan 8.280 nan 0.000 0.504 261 V N 3.994 123.879 119.914 -0.048 0.000 2.444 261 V HA 0.224 4.343 4.120 -0.000 0.000 0.294 261 V C -0.250 175.828 176.094 -0.028 0.000 1.022 261 V CA -0.742 61.519 62.300 -0.065 0.000 0.850 261 V CB 1.879 33.648 31.823 -0.091 0.000 0.992 261 V HN 0.728 nan 8.190 nan 0.000 0.426 262 Q N 3.057 122.838 119.800 -0.032 0.000 2.330 262 Q HA 0.685 5.025 4.340 -0.000 0.000 0.269 262 Q C -1.302 174.703 176.000 0.009 0.000 1.022 262 Q CA -0.650 55.146 55.803 -0.012 0.000 0.796 262 Q CB 2.664 31.387 28.738 -0.025 0.000 1.271 262 Q HN 0.885 nan 8.270 nan 0.000 0.450 263 H N -0.085 118.931 119.070 -0.091 0.000 3.079 263 H HA 0.055 4.611 4.556 -0.000 0.000 0.356 263 H C 0.076 175.380 175.328 -0.040 0.000 1.221 263 H CA -0.341 55.649 56.048 -0.097 0.000 1.185 263 H CB 1.611 31.290 29.762 -0.138 0.000 1.882 263 H HN 0.725 nan 8.280 nan 0.000 0.543 264 E N 2.329 122.161 120.200 -0.613 0.000 2.147 264 E HA -0.137 4.213 4.350 -0.000 0.000 0.199 264 E C 1.358 177.921 176.600 -0.063 0.000 1.005 264 E CA 1.645 57.858 56.400 -0.311 0.000 0.810 264 E CB -0.319 29.163 29.700 -0.362 0.000 0.736 264 E HN 0.764 nan 8.360 nan 0.000 0.460 265 G N 0.076 108.966 108.800 0.151 0.000 3.088 265 G HA2 0.133 4.093 3.960 -0.000 0.000 0.212 265 G HA3 0.133 4.093 3.960 -0.000 0.000 0.212 265 G C 0.167 175.180 174.900 0.188 0.000 1.173 265 G CA -0.298 44.954 45.100 0.254 0.000 0.779 265 G HN 0.049 nan 8.290 nan 0.000 0.540 266 L N 1.364 122.675 121.223 0.146 0.000 2.287 266 L HA 0.307 4.647 4.340 -0.000 0.000 0.287 266 L C -0.817 176.085 176.870 0.054 0.000 1.022 266 L CA -1.919 52.976 54.840 0.091 0.000 0.814 266 L CB 2.337 44.443 42.059 0.078 0.000 1.217 266 L HN -0.059 nan 8.230 nan 0.000 0.420 267 P HA -0.115 nan 4.420 nan 0.000 0.216 267 P C -0.078 177.235 177.300 0.022 0.000 1.150 267 P CA 1.277 64.395 63.100 0.030 0.000 0.837 267 P CB 0.433 32.151 31.700 0.029 0.000 0.786 268 K N -0.670 119.743 120.400 0.022 0.000 2.469 268 K HA 0.496 4.816 4.320 -0.000 0.000 0.254 268 K C -2.818 173.792 176.600 0.018 0.000 0.939 268 K CA -2.386 53.911 56.287 0.017 0.000 0.812 268 K CB 1.898 34.407 32.500 0.014 0.000 1.301 268 K HN -0.214 nan 8.250 nan 0.000 0.433 269 P HA 0.081 nan 4.420 nan 0.000 0.268 269 P C -0.908 176.398 177.300 0.010 0.000 1.204 269 P CA -0.132 62.980 63.100 0.019 0.000 0.768 269 P CB 0.471 32.190 31.700 0.032 0.000 0.842 270 L N 2.559 123.776 121.223 -0.011 0.000 2.350 270 L HA 0.389 4.729 4.340 -0.000 0.000 0.275 270 L C 0.489 177.290 176.870 -0.116 0.000 1.099 270 L CA 0.125 54.937 54.840 -0.046 0.000 0.808 270 L CB 0.777 42.806 42.059 -0.049 0.000 1.149 270 L HN 0.305 nan 8.230 nan 0.000 0.442 271 T N 4.186 118.648 114.554 -0.152 0.000 2.864 271 T HA 0.568 4.918 4.350 -0.000 0.000 0.299 271 T C -0.361 174.213 174.700 -0.210 0.000 1.011 271 T CA -0.433 61.483 62.100 -0.307 0.000 0.975 271 T CB 0.803 69.534 68.868 -0.227 0.000 0.962 271 T HN 0.257 nan 8.240 nan 0.000 0.448 272 L N 2.785 123.861 121.223 -0.245 0.000 2.330 272 L HA 0.773 5.113 4.340 -0.000 0.000 0.271 272 L C 0.138 176.984 176.870 -0.040 0.000 1.013 272 L CA -1.123 53.647 54.840 -0.117 0.000 0.816 272 L CB 1.992 43.988 42.059 -0.105 0.000 1.287 272 L HN 0.380 nan 8.230 nan 0.000 0.435 273 R N 1.427 121.969 120.500 0.070 0.000 2.584 273 R HA 0.196 4.536 4.340 -0.000 0.000 0.276 273 R C -1.568 174.876 176.300 0.241 0.000 1.046 273 R CA -0.637 55.584 56.100 0.202 0.000 0.906 273 R CB 2.017 32.405 30.300 0.146 0.000 1.215 273 R HN 0.739 nan 8.270 nan 0.000 0.449 274 W N 6.186 127.614 121.300 0.215 0.000 2.308 274 W HA 0.120 4.779 4.660 -0.000 0.000 0.324 274 W C -0.599 175.989 176.519 0.115 0.000 1.387 274 W CA 0.985 58.435 57.345 0.175 0.000 1.250 274 W CB 0.497 30.085 29.460 0.214 0.000 1.257 274 W HN 0.851 nan 8.180 nan 0.000 0.554 275 E N 0.000 119.884 120.200 -0.526 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.218 56.400 -0.303 0.000 0.976 275 E CB 0.000 29.655 29.700 -0.074 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440