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 3fqx_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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.787 174.900 -0.189 0.000 0.946 1 G CA 0.000 45.055 45.100 -0.076 0.000 0.502 2 S N -0.106 115.456 115.700 -0.230 0.000 2.614 2 S HA 0.651 5.120 4.470 -0.001 0.000 0.265 2 S C -0.456 173.833 174.600 -0.520 0.000 1.303 2 S CA -0.289 57.789 58.200 -0.202 0.000 1.000 2 S CB 0.458 63.597 63.200 -0.100 0.000 0.935 2 S HN 0.532 nan 8.310 nan 0.000 0.551 3 H N -0.257 118.817 119.070 0.006 0.000 2.985 3 H HA 0.606 5.161 4.556 -0.001 0.000 0.360 3 H C -0.728 174.596 175.328 -0.007 0.000 1.221 3 H CA -0.671 55.362 56.048 -0.026 0.000 1.121 3 H CB 1.887 31.569 29.762 -0.134 0.000 1.854 3 H HN 0.701 nan 8.280 nan 0.000 0.551 4 S N 0.817 116.618 115.700 0.168 0.000 2.588 4 S HA 0.617 5.086 4.470 -0.001 0.000 0.275 4 S C -0.735 173.981 174.600 0.192 0.000 1.130 4 S CA -0.961 57.338 58.200 0.165 0.000 0.855 4 S CB 2.788 66.106 63.200 0.196 0.000 1.116 4 S HN 0.603 nan 8.310 nan 0.000 0.472 5 M N 1.941 121.666 119.600 0.208 0.000 2.321 5 M HA 0.626 5.105 4.480 -0.001 0.000 0.315 5 M C -1.394 175.071 176.300 0.275 0.000 1.052 5 M CA -0.349 55.112 55.300 0.268 0.000 0.936 5 M CB 1.639 34.421 32.600 0.304 0.000 1.639 5 M HN 0.883 nan 8.290 nan 0.000 0.433 6 R N 3.074 123.718 120.500 0.239 0.000 2.673 6 R HA 0.529 4.868 4.340 -0.001 0.000 0.281 6 R C -2.065 174.162 176.300 -0.122 0.000 0.991 6 R CA -0.703 55.468 56.100 0.118 0.000 0.896 6 R CB 2.317 32.699 30.300 0.136 0.000 1.201 6 R HN 0.645 nan 8.270 nan 0.000 0.457 7 Y N 1.198 121.321 120.300 -0.294 0.000 2.446 7 Y HA 0.494 5.043 4.550 -0.001 0.000 0.345 7 Y C -0.621 174.816 175.900 -0.772 0.000 0.984 7 Y CA -0.595 57.220 58.100 -0.475 0.000 1.058 7 Y CB 1.704 39.784 38.460 -0.633 0.000 1.220 7 Y HN 0.394 nan 8.280 nan 0.000 0.455 8 F N 3.264 122.955 119.950 -0.431 0.000 2.518 8 F HA 0.587 5.114 4.527 0.000 0.000 0.323 8 F C -1.180 174.281 175.800 -0.566 0.000 1.129 8 F CA -0.952 56.875 58.000 -0.287 0.000 0.920 8 F CB 1.242 40.184 39.000 -0.097 0.000 1.160 8 F HN 0.218 nan 8.300 nan 0.000 0.440 9 F N 0.800 120.837 119.950 0.144 0.000 2.529 9 F HA 0.643 5.170 4.527 -0.000 0.000 0.320 9 F C -0.138 175.752 175.800 0.149 0.000 1.118 9 F CA -0.824 57.234 58.000 0.097 0.000 0.915 9 F CB 2.423 41.579 39.000 0.260 0.000 1.161 9 F HN 0.218 nan 8.300 nan 0.000 0.445 10 T N 1.573 116.245 114.554 0.196 0.000 2.879 10 T HA 0.539 4.888 4.350 -0.001 0.000 0.290 10 T C -0.830 174.031 174.700 0.268 0.000 0.993 10 T CA -0.841 61.369 62.100 0.184 0.000 0.975 10 T CB 1.598 70.511 68.868 0.075 0.000 0.981 10 T HN 0.458 nan 8.240 nan 0.000 0.439 11 S N 1.958 117.853 115.700 0.325 0.000 2.502 11 S HA 0.686 5.155 4.470 -0.001 0.000 0.304 11 S C -0.595 174.127 174.600 0.203 0.000 1.097 11 S CA -0.715 57.701 58.200 0.360 0.000 1.045 11 S CB 1.467 64.954 63.200 0.478 0.000 1.019 11 S HN 0.520 nan 8.310 nan 0.000 0.481 12 V N 3.214 123.234 119.914 0.176 0.000 2.443 12 V HA 0.466 4.585 4.120 -0.001 0.000 0.293 12 V C 0.316 176.480 176.094 0.116 0.000 1.021 12 V CA -0.896 61.473 62.300 0.116 0.000 0.848 12 V CB 1.620 33.488 31.823 0.074 0.000 0.998 12 V HN 0.986 nan 8.190 nan 0.000 0.424 13 S N 5.595 121.365 115.700 0.117 0.000 2.585 13 S HA 0.514 4.983 4.470 -0.001 0.000 0.273 13 S C -0.016 174.628 174.600 0.075 0.000 1.339 13 S CA -0.649 57.618 58.200 0.112 0.000 1.028 13 S CB 0.865 64.152 63.200 0.145 0.000 0.906 13 S HN 0.605 nan 8.310 nan 0.000 0.528 14 R N 1.945 122.487 120.500 0.069 0.000 2.547 14 R HA 0.305 4.644 4.340 -0.001 0.000 0.280 14 R C -2.440 173.887 176.300 0.045 0.000 1.630 14 R CA -1.961 54.168 56.100 0.049 0.000 1.470 14 R CB 0.394 30.724 30.300 0.049 0.000 1.178 14 R HN 0.515 nan 8.270 nan 0.000 0.591 15 P HA -0.098 nan 4.420 nan 0.000 0.219 15 P C 1.366 178.685 177.300 0.032 0.000 1.146 15 P CA 1.105 64.231 63.100 0.043 0.000 0.808 15 P CB 0.381 32.106 31.700 0.042 0.000 0.779 16 G N -1.313 107.502 108.800 0.024 0.000 2.422 16 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.218 16 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.218 16 G C 0.663 175.575 174.900 0.020 0.000 1.140 16 G CA 0.150 45.262 45.100 0.019 0.000 0.775 16 G HN 0.315 nan 8.290 nan 0.000 0.545 17 R N -2.062 118.453 120.500 0.024 0.000 2.979 17 R HA 0.464 4.804 4.340 -0.001 0.000 0.245 17 R C -0.022 176.296 176.300 0.030 0.000 1.104 17 R CA 0.252 56.367 56.100 0.024 0.000 1.056 17 R CB 0.132 30.444 30.300 0.019 0.000 1.265 17 R HN 1.020 nan 8.270 nan 0.000 0.470 18 G N 2.342 111.160 108.800 0.031 0.000 2.660 18 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.215 18 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.215 18 G C -0.925 174.002 174.900 0.045 0.000 1.345 18 G CA -0.141 44.980 45.100 0.036 0.000 0.877 18 G HN 0.629 nan 8.290 nan 0.000 0.549 19 E N 0.618 120.851 120.200 0.054 0.000 2.254 19 E HA 0.554 4.904 4.350 -0.001 0.000 0.258 19 E C -2.302 174.351 176.600 0.088 0.000 1.033 19 E CA -1.595 54.845 56.400 0.066 0.000 0.893 19 E CB 0.966 30.704 29.700 0.063 0.000 1.204 19 E HN 0.367 nan 8.360 nan 0.000 0.425 20 P HA 0.065 nan 4.420 nan 0.000 0.271 20 P C -0.816 176.590 177.300 0.177 0.000 1.218 20 P CA -0.258 62.927 63.100 0.142 0.000 0.780 20 P CB 0.472 32.276 31.700 0.172 0.000 0.901 21 R N 2.510 123.109 120.500 0.166 0.000 2.401 21 R HA 0.327 4.666 4.340 -0.001 0.000 0.299 21 R C -1.359 175.115 176.300 0.289 0.000 1.064 21 R CA 0.212 56.423 56.100 0.185 0.000 1.000 21 R CB -0.837 29.532 30.300 0.114 0.000 0.973 21 R HN 0.402 nan 8.270 nan 0.000 0.438 22 F N 6.069 126.117 119.950 0.164 0.000 2.518 22 F HA 0.574 5.101 4.527 -0.000 0.000 0.323 22 F C -1.308 174.637 175.800 0.241 0.000 1.129 22 F CA -1.030 57.101 58.000 0.218 0.000 0.920 22 F CB 1.064 40.205 39.000 0.234 0.000 1.160 22 F HN 0.434 nan 8.300 nan 0.000 0.440 23 I N 5.753 126.054 120.570 -0.448 0.000 2.499 23 I HA 0.687 4.857 4.170 -0.001 0.000 0.288 23 I C -0.853 174.919 176.117 -0.576 0.000 1.048 23 I CA -0.848 60.224 61.300 -0.379 0.000 1.062 23 I CB 1.941 39.850 38.000 -0.152 0.000 1.238 23 I HN 0.776 nan 8.210 nan 0.000 0.426 24 A N 6.230 128.765 122.820 -0.475 0.000 2.355 24 A HA 0.918 5.237 4.320 -0.001 0.000 0.317 24 A C -0.817 176.602 177.584 -0.275 0.000 1.094 24 A CA -0.591 51.169 52.037 -0.462 0.000 0.764 24 A CB 1.718 20.497 19.000 -0.369 0.000 1.230 24 A HN 0.605 nan 8.150 nan 0.000 0.448 25 V N -0.517 119.229 119.914 -0.280 0.000 2.925 25 V HA 0.985 5.104 4.120 -0.001 0.000 0.311 25 V C 0.048 176.011 176.094 -0.219 0.000 1.104 25 V CA -0.132 62.034 62.300 -0.224 0.000 0.954 25 V CB 1.485 33.202 31.823 -0.176 0.000 1.022 25 V HN 1.492 nan 8.190 nan 0.000 0.427 26 G N 1.796 110.310 108.800 -0.477 0.000 2.452 26 G HA2 0.721 4.680 3.960 -0.001 0.000 0.324 26 G HA3 0.721 4.680 3.960 -0.001 0.000 0.324 26 G C -1.973 172.615 174.900 -0.520 0.000 1.214 26 G CA -0.682 43.954 45.100 -0.773 0.000 0.947 26 G HN 0.689 nan 8.290 nan 0.000 0.478 27 Y N 0.173 120.500 120.300 0.045 0.000 2.499 27 Y HA 0.527 5.076 4.550 -0.002 0.000 0.347 27 Y C -0.096 176.087 175.900 0.472 0.000 0.987 27 Y CA -0.804 57.517 58.100 0.367 0.000 1.044 27 Y CB 2.906 41.540 38.460 0.290 0.000 1.245 27 Y HN 0.364 nan 8.280 nan 0.000 0.461 28 V N 4.152 124.423 119.914 0.596 0.000 2.384 28 V HA 0.280 4.399 4.120 -0.001 0.000 0.287 28 V C -0.233 176.092 176.094 0.385 0.000 1.020 28 V CA -0.723 61.784 62.300 0.344 0.000 0.850 28 V CB 0.883 32.769 31.823 0.104 0.000 0.987 28 V HN 0.977 nan 8.190 nan 0.000 0.436 29 D N 3.413 124.002 120.400 0.314 0.000 3.608 29 D HA -0.237 4.402 4.640 -0.001 0.000 0.152 29 D C 0.458 176.940 176.300 0.304 0.000 0.971 29 D CA 1.764 55.925 54.000 0.268 0.000 1.072 29 D CB -0.294 40.686 40.800 0.300 0.000 0.507 29 D HN 0.711 nan 8.370 nan 0.000 0.520 30 D N 0.691 121.290 120.400 0.333 0.000 2.491 30 D HA 0.165 4.804 4.640 -0.001 0.000 0.228 30 D C -0.338 176.396 176.300 0.724 0.000 1.183 30 D CA 0.379 54.617 54.000 0.397 0.000 0.827 30 D CB 0.154 41.038 40.800 0.140 0.000 0.989 30 D HN 0.037 nan 8.370 nan 0.000 0.494 31 T N 0.915 115.897 114.554 0.714 0.000 2.791 31 T HA 0.156 4.506 4.350 -0.001 0.000 0.288 31 T C 0.019 174.971 174.700 0.420 0.000 0.999 31 T CA -0.552 61.886 62.100 0.565 0.000 0.952 31 T CB 2.325 71.505 68.868 0.520 0.000 0.938 31 T HN -0.014 nan 8.240 nan 0.000 0.444 32 Q N 2.666 122.501 119.800 0.059 0.000 2.337 32 Q HA 0.237 4.576 4.340 -0.001 0.000 0.270 32 Q C -0.113 175.820 176.000 -0.112 0.000 1.002 32 Q CA 0.038 55.575 55.803 -0.442 0.000 0.888 32 Q CB 0.309 28.696 28.738 -0.585 0.000 1.222 32 Q HN 0.827 nan 8.270 nan 0.000 0.400 33 F N 2.604 122.363 119.950 -0.317 0.000 2.834 33 F HA 0.306 4.832 4.527 -0.001 0.000 0.332 33 F C -0.557 175.095 175.800 -0.247 0.000 1.056 33 F CA -0.325 57.451 58.000 -0.374 0.000 1.178 33 F CB 0.317 38.987 39.000 -0.550 0.000 1.037 33 F HN 0.197 nan 8.300 nan 0.000 0.580 34 V N 0.525 119.986 119.914 -0.756 0.000 3.159 34 V HA 0.928 5.047 4.120 -0.001 0.000 0.308 34 V C -1.116 174.797 176.094 -0.302 0.000 1.190 34 V CA -1.173 60.889 62.300 -0.398 0.000 1.037 34 V CB 1.976 33.600 31.823 -0.330 0.000 1.060 34 V HN 0.569 nan 8.190 nan 0.000 0.437 35 R N 1.328 121.756 120.500 -0.120 0.000 2.680 35 R HA 0.827 5.166 4.340 -0.001 0.000 0.269 35 R C -1.955 174.382 176.300 0.061 0.000 1.026 35 R CA -0.586 55.463 56.100 -0.085 0.000 0.889 35 R CB 1.578 31.798 30.300 -0.134 0.000 1.241 35 R HN 0.955 nan 8.270 nan 0.000 0.463 36 F N 1.299 121.200 119.950 -0.082 0.000 2.561 36 F HA 0.524 5.051 4.527 -0.000 0.000 0.313 36 F C -1.537 174.233 175.800 -0.049 0.000 1.126 36 F CA -0.551 57.445 58.000 -0.006 0.000 0.918 36 F CB 2.303 41.370 39.000 0.111 0.000 1.199 36 F HN 0.718 nan 8.300 nan 0.000 0.444 37 D N 2.814 122.957 120.400 -0.429 0.000 2.696 37 D HA 0.179 4.818 4.640 -0.001 0.000 0.251 37 D C 0.581 176.700 176.300 -0.302 0.000 1.188 37 D CA -0.076 53.802 54.000 -0.204 0.000 0.876 37 D CB 2.170 42.872 40.800 -0.163 0.000 1.334 37 D HN 0.541 nan 8.370 nan 0.000 0.540 38 S N 2.565 118.326 115.700 0.100 0.000 2.419 38 S HA -0.181 4.289 4.470 -0.001 0.000 0.235 38 S C 1.087 175.705 174.600 0.029 0.000 1.019 38 S CA 0.907 59.219 58.200 0.187 0.000 0.982 38 S CB 0.058 63.493 63.200 0.392 0.000 0.789 38 S HN 0.401 nan 8.310 nan 0.000 0.490 39 D N 2.005 122.402 120.400 -0.006 0.000 2.347 39 D HA 0.393 5.032 4.640 -0.001 0.000 0.213 39 D C 0.906 177.166 176.300 -0.067 0.000 0.985 39 D CA 0.674 54.662 54.000 -0.021 0.000 0.879 39 D CB -0.059 40.734 40.800 -0.012 0.000 0.919 39 D HN 0.623 nan 8.370 nan 0.000 0.526 40 A N -0.003 122.738 122.820 -0.132 0.000 2.272 40 A HA 0.589 4.909 4.320 -0.001 0.000 0.275 40 A C 1.383 178.885 177.584 -0.137 0.000 1.096 40 A CA 0.279 52.226 52.037 -0.149 0.000 0.822 40 A CB 0.718 19.592 19.000 -0.210 0.000 1.088 40 A HN 0.102 nan 8.150 nan 0.000 0.495 41 A N 0.012 122.764 122.820 -0.113 0.000 1.970 41 A HA 0.059 4.379 4.320 -0.001 0.000 0.216 41 A C 2.328 179.861 177.584 -0.085 0.000 1.170 41 A CA 1.830 53.818 52.037 -0.082 0.000 0.645 41 A CB -0.988 17.973 19.000 -0.065 0.000 0.816 41 A HN 1.551 nan 8.150 nan 0.000 0.447 42 S N -1.405 114.225 115.700 -0.116 0.000 2.383 42 S HA -0.181 4.288 4.470 -0.001 0.000 0.227 42 S C 0.937 175.501 174.600 -0.060 0.000 1.026 42 S CA 1.185 59.330 58.200 -0.093 0.000 0.981 42 S CB -0.332 62.798 63.200 -0.116 0.000 0.818 42 S HN 0.520 nan 8.310 nan 0.000 0.472 43 Q N 0.284 120.008 119.800 -0.126 0.000 2.481 43 Q HA -0.154 4.185 4.340 -0.001 0.000 0.272 43 Q C -0.460 175.670 176.000 0.217 0.000 1.157 43 Q CA 1.064 56.859 55.803 -0.014 0.000 0.935 43 Q CB -1.636 27.159 28.738 0.095 0.000 1.338 43 Q HN 0.758 nan 8.270 nan 0.000 0.494 44 R N -0.641 119.920 120.500 0.102 0.000 2.854 44 R HA 0.594 4.933 4.340 -0.001 0.000 0.271 44 R C 0.074 176.589 176.300 0.358 0.000 0.994 44 R CA -1.273 54.988 56.100 0.268 0.000 0.945 44 R CB 0.917 31.289 30.300 0.120 0.000 1.194 44 R HN 0.073 nan 8.270 nan 0.000 0.476 45 M N 1.836 121.716 119.600 0.465 0.000 2.252 45 M HA 0.049 4.528 4.480 -0.001 0.000 0.348 45 M C -0.741 175.728 176.300 0.282 0.000 1.334 45 M CA 1.205 56.764 55.300 0.432 0.000 1.071 45 M CB 0.347 33.203 32.600 0.426 0.000 1.763 45 M HN 0.386 nan 8.290 nan 0.000 0.452 46 E N 6.206 126.487 120.200 0.135 0.000 2.256 46 E HA 0.521 4.870 4.350 -0.001 0.000 0.267 46 E C -2.527 174.031 176.600 -0.070 0.000 0.892 46 E CA -2.167 54.164 56.400 -0.115 0.000 0.775 46 E CB 1.236 30.850 29.700 -0.143 0.000 1.207 46 E HN 0.445 nan 8.360 nan 0.000 0.420 47 P HA 0.169 nan 4.420 nan 0.000 0.275 47 P C -0.161 177.063 177.300 -0.127 0.000 1.228 47 P CA -0.351 62.713 63.100 -0.060 0.000 0.786 47 P CB 0.879 32.485 31.700 -0.156 0.000 0.927 48 R N 0.427 120.839 120.500 -0.146 0.000 2.549 48 R HA 0.511 4.850 4.340 -0.001 0.000 0.361 48 R C -0.197 175.971 176.300 -0.220 0.000 0.969 48 R CA -0.240 55.753 56.100 -0.179 0.000 1.158 48 R CB 0.642 30.827 30.300 -0.191 0.000 1.456 48 R HN 0.567 nan 8.270 nan 0.000 0.540 49 A N 0.608 123.228 122.820 -0.334 0.000 2.449 49 A HA 0.633 4.953 4.320 -0.001 0.000 0.302 49 A C -2.279 175.003 177.584 -0.503 0.000 1.048 49 A CA -1.239 50.492 52.037 -0.510 0.000 0.708 49 A CB 1.934 20.348 19.000 -0.977 0.000 1.274 49 A HN -0.193 nan 8.150 nan 0.000 0.410 50 P HA -0.128 nan 4.420 nan 0.000 0.216 50 P C 1.306 178.564 177.300 -0.070 0.000 1.150 50 P CA 1.506 64.531 63.100 -0.125 0.000 0.837 50 P CB -0.045 31.651 31.700 -0.008 0.000 0.786 51 W N -1.416 119.902 121.300 0.030 0.000 2.699 51 W HA 0.110 4.769 4.660 -0.001 0.000 0.249 51 W C 1.091 177.626 176.519 0.028 0.000 1.280 51 W CA -0.054 57.303 57.345 0.020 0.000 1.345 51 W CB -1.174 28.281 29.460 -0.008 0.000 1.128 51 W HN -0.064 nan 8.180 nan 0.000 0.642 52 I N 1.430 121.899 120.570 -0.168 0.000 3.645 52 I HA -0.011 4.158 4.170 -0.001 0.000 0.300 52 I C 2.150 178.394 176.117 0.212 0.000 1.260 52 I CA 0.818 62.110 61.300 -0.014 0.000 1.365 52 I CB -0.189 37.736 38.000 -0.125 0.000 1.077 52 I HN -0.160 nan 8.210 nan 0.000 0.439 53 E N 0.361 120.656 120.200 0.158 0.000 2.204 53 E HA -0.279 4.070 4.350 -0.001 0.000 0.195 53 E C 1.832 178.584 176.600 0.254 0.000 0.990 53 E CA 1.225 57.752 56.400 0.211 0.000 0.821 53 E CB -0.140 29.593 29.700 0.056 0.000 0.750 53 E HN 0.690 nan 8.360 nan 0.000 0.477 54 Q N 1.003 120.917 119.800 0.189 0.000 2.364 54 Q HA -0.052 4.287 4.340 -0.001 0.000 0.207 54 Q C 0.147 176.249 176.000 0.170 0.000 0.970 54 Q CA 0.545 56.445 55.803 0.161 0.000 0.888 54 Q CB 0.008 28.821 28.738 0.125 0.000 0.951 54 Q HN 0.039 nan 8.270 nan 0.000 0.469 55 E N 1.814 122.105 120.200 0.151 0.000 2.413 55 E HA 0.149 4.498 4.350 -0.001 0.000 0.263 55 E C 0.235 176.982 176.600 0.246 0.000 1.015 55 E CA 0.611 57.004 56.400 -0.012 0.000 0.916 55 E CB 0.692 29.949 29.700 -0.738 0.000 0.947 55 E HN 0.372 nan 8.360 nan 0.000 0.440 56 G N 2.456 111.380 108.800 0.206 0.000 2.588 56 G HA2 0.221 4.180 3.960 -0.001 0.000 0.281 56 G HA3 0.221 4.180 3.960 -0.001 0.000 0.281 56 G C -1.656 173.474 174.900 0.384 0.000 1.236 56 G CA -1.028 44.242 45.100 0.283 0.000 0.969 56 G HN 0.278 nan 8.290 nan 0.000 0.504 57 P HA -0.091 nan 4.420 nan 0.000 0.218 57 P C 1.474 178.935 177.300 0.268 0.000 1.148 57 P CA 1.289 64.584 63.100 0.325 0.000 0.822 57 P CB 0.258 32.081 31.700 0.206 0.000 0.784 58 E N -1.471 118.854 120.200 0.209 0.000 2.077 58 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 58 E C 1.958 178.641 176.600 0.138 0.000 0.989 58 E CA 0.882 57.376 56.400 0.157 0.000 0.800 58 E CB -0.546 29.241 29.700 0.144 0.000 0.746 58 E HN 0.203 nan 8.360 nan 0.000 0.452 59 Y N -0.415 119.890 120.300 0.008 0.000 2.089 59 Y HA -0.246 4.304 4.550 -0.001 0.000 0.282 59 Y C 1.701 177.483 175.900 -0.196 0.000 1.139 59 Y CA 2.221 60.226 58.100 -0.158 0.000 1.123 59 Y CB -0.546 37.734 38.460 -0.300 0.000 0.980 59 Y HN 0.125 nan 8.280 nan 0.000 0.493 60 W N 0.646 122.098 121.300 0.253 0.000 2.363 60 W HA -0.152 4.508 4.660 -0.001 0.000 0.296 60 W C 2.267 178.803 176.519 0.028 0.000 1.212 60 W CA 1.394 58.818 57.345 0.131 0.000 1.260 60 W CB -0.608 28.965 29.460 0.188 0.000 1.131 60 W HN 0.210 nan 8.180 nan 0.000 0.530 61 D N -0.533 119.998 120.400 0.219 0.000 2.097 61 D HA -0.126 4.514 4.640 -0.001 0.000 0.195 61 D C 2.466 178.783 176.300 0.029 0.000 0.989 61 D CA 2.033 56.107 54.000 0.123 0.000 0.827 61 D CB -0.647 40.215 40.800 0.105 0.000 0.966 61 D HN 0.021 nan 8.370 nan 0.000 0.456 62 G N -0.027 108.745 108.800 -0.047 0.000 2.402 62 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 62 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 62 G C 1.575 176.375 174.900 -0.167 0.000 1.162 62 G CA 0.529 45.560 45.100 -0.115 0.000 0.777 62 G HN 0.175 nan 8.290 nan 0.000 0.539 63 E N 0.594 120.631 120.200 -0.271 0.000 2.085 63 E HA -0.101 4.249 4.350 -0.001 0.000 0.194 63 E C 2.766 179.330 176.600 -0.061 0.000 0.994 63 E CA 1.425 57.678 56.400 -0.244 0.000 0.801 63 E CB -0.925 28.545 29.700 -0.383 0.000 0.743 63 E HN 0.328 nan 8.360 nan 0.000 0.453 64 T N 1.318 115.894 114.554 0.037 0.000 2.708 64 T HA -0.183 4.167 4.350 -0.001 0.000 0.266 64 T C 1.946 176.639 174.700 -0.010 0.000 1.037 64 T CA 1.635 63.787 62.100 0.087 0.000 1.146 64 T CB -0.174 68.796 68.868 0.169 0.000 0.865 64 T HN 0.204 nan 8.240 nan 0.000 0.435 65 R N 1.249 121.738 120.500 -0.018 0.000 2.083 65 R HA -0.136 4.204 4.340 -0.001 0.000 0.237 65 R C 2.239 178.491 176.300 -0.081 0.000 1.137 65 R CA 1.695 57.767 56.100 -0.047 0.000 0.951 65 R CB -0.129 30.146 30.300 -0.041 0.000 0.851 65 R HN 0.321 nan 8.270 nan 0.000 0.434 66 K N 0.128 120.481 120.400 -0.078 0.000 2.057 66 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 66 K C 2.081 178.692 176.600 0.018 0.000 1.050 66 K CA 1.680 57.937 56.287 -0.050 0.000 0.935 66 K CB -0.064 32.402 32.500 -0.058 0.000 0.715 66 K HN 0.254 nan 8.250 nan 0.000 0.439 67 V N -0.641 119.241 119.914 -0.053 0.000 2.548 67 V HA -0.145 3.974 4.120 -0.001 0.000 0.249 67 V C 1.786 177.687 176.094 -0.323 0.000 1.055 67 V CA 1.297 63.548 62.300 -0.082 0.000 1.065 67 V CB -0.507 31.270 31.823 -0.076 0.000 0.681 67 V HN 0.141 nan 8.190 nan 0.000 0.462 68 K N 1.316 121.483 120.400 -0.388 0.000 2.097 68 K HA 0.054 4.374 4.320 -0.001 0.000 0.205 68 K C 2.441 178.839 176.600 -0.337 0.000 1.050 68 K CA 1.453 57.485 56.287 -0.424 0.000 0.938 68 K CB -0.491 31.874 32.500 -0.225 0.000 0.718 68 K HN 0.567 nan 8.250 nan 0.000 0.442 69 A N 1.366 124.044 122.820 -0.235 0.000 1.902 69 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 69 A C 1.849 179.252 177.584 -0.303 0.000 1.181 69 A CA 1.268 53.168 52.037 -0.229 0.000 0.623 69 A CB -0.732 18.152 19.000 -0.193 0.000 0.818 69 A HN 0.300 nan 8.150 nan 0.000 0.443 70 H N -0.697 118.133 119.070 -0.400 0.000 2.352 70 H HA -0.132 4.424 4.556 -0.001 0.000 0.299 70 H C 2.668 177.553 175.328 -0.738 0.000 1.097 70 H CA 1.823 57.558 56.048 -0.521 0.000 1.311 70 H CB -0.162 29.299 29.762 -0.501 0.000 1.377 70 H HN 0.586 nan 8.280 nan 0.000 0.504 71 S N 0.081 115.226 115.700 -0.924 0.000 2.382 71 S HA -0.147 4.322 4.470 -0.001 0.000 0.228 71 S C 2.036 176.361 174.600 -0.457 0.000 1.027 71 S CA 1.079 58.555 58.200 -1.207 0.000 0.991 71 S CB 0.111 62.469 63.200 -1.403 0.000 0.823 71 S HN 0.354 nan 8.310 nan 0.000 0.469 72 Q N 0.477 120.080 119.800 -0.328 0.000 2.123 72 Q HA -0.003 4.336 4.340 -0.001 0.000 0.199 72 Q C 2.384 178.324 176.000 -0.099 0.000 0.966 72 Q CA 1.602 57.306 55.803 -0.166 0.000 0.845 72 Q CB -1.391 27.261 28.738 -0.143 0.000 0.907 72 Q HN 0.551 nan 8.270 nan 0.000 0.439 73 T N 0.502 114.979 114.554 -0.127 0.000 2.720 73 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 73 T C 1.637 176.420 174.700 0.139 0.000 1.037 73 T CA 1.380 63.462 62.100 -0.030 0.000 1.144 73 T CB -0.318 68.496 68.868 -0.091 0.000 0.864 73 T HN 0.483 nan 8.240 nan 0.000 0.444 74 H N 0.196 119.267 119.070 0.003 0.000 2.387 74 H HA 0.007 4.563 4.556 -0.001 0.000 0.299 74 H C 2.760 178.128 175.328 0.065 0.000 1.090 74 H CA 0.986 57.089 56.048 0.092 0.000 1.332 74 H CB 0.087 29.937 29.762 0.146 0.000 1.386 74 H HN 0.167 nan 8.280 nan 0.000 0.516 75 R N 1.050 121.636 120.500 0.142 0.000 2.083 75 R HA -0.132 4.207 4.340 -0.001 0.000 0.237 75 R C 2.172 178.501 176.300 0.048 0.000 1.137 75 R CA 1.583 57.732 56.100 0.082 0.000 0.951 75 R CB -0.299 30.021 30.300 0.032 0.000 0.851 75 R HN 0.094 nan 8.270 nan 0.000 0.434 76 V N 1.722 121.652 119.914 0.026 0.000 2.343 76 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 76 V C 1.777 177.854 176.094 -0.028 0.000 1.051 76 V CA 2.104 64.399 62.300 -0.008 0.000 1.036 76 V CB -0.559 31.253 31.823 -0.018 0.000 0.654 76 V HN 0.372 nan 8.190 nan 0.000 0.451 77 D N 0.132 120.541 120.400 0.015 0.000 2.123 77 D HA -0.152 4.487 4.640 -0.001 0.000 0.196 77 D C 2.124 178.368 176.300 -0.094 0.000 0.992 77 D CA 1.205 55.189 54.000 -0.027 0.000 0.833 77 D CB -0.308 40.562 40.800 0.116 0.000 0.954 77 D HN 0.339 nan 8.370 nan 0.000 0.455 78 L N 0.415 121.634 121.223 -0.005 0.000 2.042 78 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 78 L C 2.539 179.374 176.870 -0.059 0.000 1.076 78 L CA 1.505 56.354 54.840 0.014 0.000 0.749 78 L CB -0.609 41.515 42.059 0.108 0.000 0.893 78 L HN 0.102 nan 8.230 nan 0.000 0.432 79 G N -1.139 107.623 108.800 -0.065 0.000 2.421 79 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 79 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 79 G C 1.559 176.343 174.900 -0.194 0.000 1.171 79 G CA 1.206 46.251 45.100 -0.091 0.000 0.775 79 G HN 0.293 nan 8.290 nan 0.000 0.543 80 T N 1.480 115.866 114.554 -0.279 0.000 2.720 80 T HA -0.068 4.282 4.350 -0.001 0.000 0.268 80 T C 2.432 176.684 174.700 -0.746 0.000 1.037 80 T CA 1.070 62.858 62.100 -0.520 0.000 1.144 80 T CB -0.217 68.319 68.868 -0.554 0.000 0.864 80 T HN 0.145 nan 8.240 nan 0.000 0.444 81 L N 0.284 121.151 121.223 -0.593 0.000 2.093 81 L HA 0.007 4.346 4.340 -0.001 0.000 0.208 81 L C 2.845 179.550 176.870 -0.275 0.000 1.085 81 L CA 1.091 55.583 54.840 -0.580 0.000 0.755 81 L CB -0.465 40.982 42.059 -1.020 0.000 0.904 81 L HN 0.125 nan 8.230 nan 0.000 0.435 82 R N 0.254 120.624 120.500 -0.216 0.000 2.103 82 R HA -0.178 4.162 4.340 -0.001 0.000 0.242 82 R C 2.236 178.512 176.300 -0.041 0.000 1.142 82 R CA 1.694 57.739 56.100 -0.091 0.000 0.960 82 R CB -0.527 29.730 30.300 -0.070 0.000 0.858 82 R HN 0.424 nan 8.270 nan 0.000 0.439 83 G N -0.455 108.276 108.800 -0.115 0.000 2.404 83 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.215 83 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.215 83 G C 0.991 175.898 174.900 0.011 0.000 1.174 83 G CA 0.554 45.613 45.100 -0.068 0.000 0.780 83 G HN 0.285 nan 8.290 nan 0.000 0.537 84 Y N 0.036 120.235 120.300 -0.168 0.000 2.151 84 Y HA -0.090 4.459 4.550 -0.001 0.000 0.284 84 Y C 2.115 177.805 175.900 -0.350 0.000 1.166 84 Y CA 0.305 58.221 58.100 -0.307 0.000 1.163 84 Y CB -0.792 37.379 38.460 -0.482 0.000 0.974 84 Y HN 0.327 nan 8.280 nan 0.000 0.511 85 Y N -0.108 120.258 120.300 0.111 0.000 2.468 85 Y HA 0.153 4.703 4.550 -0.001 0.000 0.268 85 Y C 0.494 176.430 175.900 0.060 0.000 1.177 85 Y CA -0.553 57.600 58.100 0.089 0.000 1.265 85 Y CB -0.527 38.006 38.460 0.122 0.000 1.103 85 Y HN 0.080 nan 8.280 nan 0.000 0.522 86 N N 1.622 120.403 118.700 0.135 0.000 2.725 86 N HA -0.234 4.505 4.740 -0.001 0.000 0.251 86 N C -0.590 174.981 175.510 0.103 0.000 1.031 86 N CA 0.807 53.912 53.050 0.093 0.000 0.720 86 N CB -1.062 37.471 38.487 0.077 0.000 0.930 86 N HN 0.560 nan 8.380 nan 0.000 0.543 87 Q N -0.234 119.627 119.800 0.103 0.000 2.205 87 Q HA 0.441 4.781 4.340 -0.001 0.000 0.249 87 Q C 0.416 176.469 176.000 0.089 0.000 0.948 87 Q CA -0.499 55.365 55.803 0.101 0.000 0.895 87 Q CB 1.382 30.162 28.738 0.069 0.000 1.249 87 Q HN 0.273 nan 8.270 nan 0.000 0.458 88 S N 0.307 116.075 115.700 0.114 0.000 2.584 88 S HA -0.014 4.456 4.470 -0.001 0.000 0.270 88 S C 0.518 175.185 174.600 0.112 0.000 1.346 88 S CA -0.157 58.101 58.200 0.097 0.000 1.018 88 S CB 0.535 63.789 63.200 0.090 0.000 0.899 88 S HN 0.615 nan 8.310 nan 0.000 0.542 89 E N 2.046 122.294 120.200 0.081 0.000 2.511 89 E HA 0.045 4.395 4.350 -0.001 0.000 0.196 89 E C 1.616 178.268 176.600 0.086 0.000 1.066 89 E CA 0.544 56.993 56.400 0.081 0.000 0.871 89 E CB -0.102 29.630 29.700 0.053 0.000 0.863 89 E HN 0.697 nan 8.360 nan 0.000 0.520 90 A N 1.378 124.247 122.820 0.081 0.000 2.081 90 A HA 0.165 4.484 4.320 -0.001 0.000 0.214 90 A C 1.326 178.936 177.584 0.043 0.000 1.158 90 A CA 0.602 52.672 52.037 0.055 0.000 0.724 90 A CB 0.139 19.164 19.000 0.041 0.000 0.826 90 A HN 0.201 nan 8.150 nan 0.000 0.463 91 G N -0.698 108.140 108.800 0.064 0.000 2.410 91 G HA2 0.435 4.394 3.960 -0.001 0.000 0.330 91 G HA3 0.435 4.394 3.960 -0.001 0.000 0.330 91 G C -0.229 174.598 174.900 -0.121 0.000 1.142 91 G CA 0.113 45.181 45.100 -0.054 0.000 0.902 91 G HN 0.184 nan 8.290 nan 0.000 0.491 92 S N 0.164 115.731 115.700 -0.221 0.000 2.545 92 S HA 0.448 4.918 4.470 -0.001 0.000 0.275 92 S C -0.292 174.042 174.600 -0.443 0.000 1.299 92 S CA -0.611 57.481 58.200 -0.180 0.000 1.048 92 S CB 0.103 63.240 63.200 -0.104 0.000 0.938 92 S HN 0.568 nan 8.310 nan 0.000 0.496 93 H N 1.704 120.774 119.070 -0.001 0.000 2.907 93 H HA 0.488 5.043 4.556 -0.001 0.000 0.361 93 H C -0.710 174.602 175.328 -0.027 0.000 1.194 93 H CA -0.662 55.350 56.048 -0.060 0.000 1.152 93 H CB 1.912 31.676 29.762 0.002 0.000 1.867 93 H HN 0.523 nan 8.280 nan 0.000 0.561 94 T N 1.577 116.142 114.554 0.019 0.000 2.861 94 T HA 0.353 4.703 4.350 -0.001 0.000 0.287 94 T C -0.328 174.408 174.700 0.059 0.000 1.003 94 T CA -0.598 61.519 62.100 0.028 0.000 0.977 94 T CB 1.891 70.743 68.868 -0.028 0.000 0.996 94 T HN 0.160 nan 8.240 nan 0.000 0.448 95 V N 3.380 123.325 119.914 0.053 0.000 2.513 95 V HA 0.525 4.645 4.120 -0.001 0.000 0.299 95 V C -0.462 175.531 176.094 -0.169 0.000 1.035 95 V CA -0.670 61.569 62.300 -0.101 0.000 0.889 95 V CB 1.904 33.569 31.823 -0.264 0.000 0.988 95 V HN 0.833 nan 8.190 nan 0.000 0.440 96 Q N 3.372 123.027 119.800 -0.243 0.000 2.394 96 Q HA 0.686 5.026 4.340 -0.001 0.000 0.273 96 Q C -0.874 175.026 176.000 -0.167 0.000 1.089 96 Q CA -0.744 55.010 55.803 -0.082 0.000 0.812 96 Q CB 3.207 31.964 28.738 0.032 0.000 1.353 96 Q HN 0.623 nan 8.270 nan 0.000 0.438 97 R N 2.272 122.842 120.500 0.117 0.000 2.604 97 R HA 0.589 4.928 4.340 -0.001 0.000 0.281 97 R C -1.780 174.693 176.300 0.289 0.000 1.020 97 R CA -0.570 55.648 56.100 0.196 0.000 0.899 97 R CB 1.705 32.207 30.300 0.337 0.000 1.205 97 R HN 0.608 nan 8.270 nan 0.000 0.450 98 M N 5.202 124.892 119.600 0.150 0.000 2.326 98 M HA 0.354 4.833 4.480 -0.001 0.000 0.292 98 M C -2.070 174.282 176.300 0.086 0.000 1.081 98 M CA -0.623 54.652 55.300 -0.042 0.000 0.919 98 M CB 1.835 34.341 32.600 -0.157 0.000 1.634 98 M HN 0.717 nan 8.290 nan 0.000 0.451 99 Y N 1.495 121.862 120.300 0.111 0.000 2.615 99 Y HA 0.969 5.518 4.550 -0.000 0.000 0.341 99 Y C -0.472 175.581 175.900 0.255 0.000 1.089 99 Y CA -0.671 57.572 58.100 0.239 0.000 1.049 99 Y CB 1.279 39.908 38.460 0.281 0.000 1.296 99 Y HN 0.905 nan 8.280 nan 0.000 0.470 100 G N -0.766 108.189 108.800 0.258 0.000 2.322 100 G HA2 0.485 4.444 3.960 -0.001 0.000 0.295 100 G HA3 0.485 4.444 3.960 -0.001 0.000 0.295 100 G C -1.799 172.765 174.900 -0.559 0.000 1.369 100 G CA -0.476 44.638 45.100 0.022 0.000 0.821 100 G HN 1.560 nan 8.290 nan 0.000 0.536 101 c N -0.524 117.952 118.600 -0.207 0.000 2.797 101 c HA 0.892 5.462 4.570 -0.001 0.000 0.306 101 c C -1.226 172.851 174.090 -0.021 0.000 1.207 101 c CA -1.265 54.972 56.329 -0.153 0.000 1.507 101 c CB 1.648 44.193 42.510 0.059 0.000 2.028 101 c HN 0.678 nan 8.230 nan 0.000 0.475 102 D N 1.368 121.732 120.400 -0.061 0.000 2.248 102 D HA 0.670 5.309 4.640 -0.001 0.000 0.246 102 D C -0.089 176.151 176.300 -0.100 0.000 1.027 102 D CA -0.075 53.918 54.000 -0.011 0.000 0.853 102 D CB 2.142 42.955 40.800 0.021 0.000 1.243 102 D HN 0.893 nan 8.370 nan 0.000 0.462 103 V N -1.402 118.504 119.914 -0.013 0.000 3.001 103 V HA 0.962 5.082 4.120 -0.001 0.000 0.314 103 V C 0.564 176.699 176.094 0.067 0.000 1.099 103 V CA -0.819 61.495 62.300 0.022 0.000 0.989 103 V CB 1.559 33.425 31.823 0.072 0.000 1.040 103 V HN 0.494 nan 8.190 nan 0.000 0.434 104 G N 1.086 109.945 108.800 0.098 0.000 2.535 104 G HA2 0.404 4.363 3.960 -0.001 0.000 0.282 104 G HA3 0.404 4.363 3.960 -0.001 0.000 0.282 104 G C 1.000 176.030 174.900 0.216 0.000 1.350 104 G CA 0.078 45.240 45.100 0.103 0.000 1.039 104 G HN 1.501 nan 8.290 nan 0.000 0.509 105 S N -0.437 115.353 115.700 0.150 0.000 2.442 105 S HA -0.146 4.324 4.470 -0.001 0.000 0.236 105 S C 1.390 176.089 174.600 0.165 0.000 1.007 105 S CA 1.610 59.919 58.200 0.182 0.000 0.965 105 S CB -0.154 63.090 63.200 0.074 0.000 0.773 105 S HN 0.682 nan 8.310 nan 0.000 0.504 106 D N -1.119 119.360 120.400 0.132 0.000 2.328 106 D HA -0.049 4.590 4.640 -0.001 0.000 0.221 106 D C -0.114 176.300 176.300 0.190 0.000 1.072 106 D CA -0.329 53.698 54.000 0.046 0.000 0.850 106 D CB -0.766 40.053 40.800 0.032 0.000 0.922 106 D HN 0.413 nan 8.370 nan 0.000 0.516 107 W N -0.638 120.693 121.300 0.051 0.000 3.160 107 W HA -0.253 4.406 4.660 -0.001 0.000 0.299 107 W C 0.847 177.395 176.519 0.048 0.000 1.141 107 W CA 0.171 57.547 57.345 0.051 0.000 0.612 107 W CB -2.512 26.959 29.460 0.018 0.000 2.186 107 W HN 0.380 nan 8.180 nan 0.000 1.364 108 R N 0.572 121.220 120.500 0.247 0.000 2.500 108 R HA 0.581 4.920 4.340 -0.001 0.000 0.275 108 R C 0.090 176.499 176.300 0.182 0.000 1.051 108 R CA -0.179 56.035 56.100 0.190 0.000 1.088 108 R CB 0.113 30.499 30.300 0.144 0.000 1.063 108 R HN 0.180 nan 8.270 nan 0.000 0.511 109 F N 1.897 121.880 119.950 0.055 0.000 2.623 109 F HA 0.134 4.660 4.527 -0.001 0.000 0.383 109 F C 0.717 176.544 175.800 0.045 0.000 1.077 109 F CA 0.208 58.230 58.000 0.037 0.000 1.268 109 F CB 0.623 39.632 39.000 0.015 0.000 1.053 109 F HN 0.432 nan 8.300 nan 0.000 0.571 110 L N 5.434 126.202 121.223 -0.757 0.000 2.519 110 L HA 0.373 4.712 4.340 -0.001 0.000 0.194 110 L C 0.134 176.510 176.870 -0.823 0.000 1.072 110 L CA 0.882 55.404 54.840 -0.530 0.000 0.845 110 L CB -0.230 41.676 42.059 -0.255 0.000 1.138 110 L HN 0.773 nan 8.230 nan 0.000 0.487 111 R N -1.768 118.081 120.500 -1.085 0.000 2.692 111 R HA 0.643 4.982 4.340 -0.001 0.000 0.269 111 R C -0.931 175.172 176.300 -0.329 0.000 1.030 111 R CA -0.556 55.191 56.100 -0.588 0.000 0.882 111 R CB 0.847 31.091 30.300 -0.094 0.000 1.250 111 R HN 0.002 nan 8.270 nan 0.000 0.465 112 G N 0.763 109.643 108.800 0.133 0.000 2.533 112 G HA2 0.732 4.692 3.960 -0.001 0.000 0.304 112 G HA3 0.732 4.692 3.960 -0.001 0.000 0.304 112 G C -1.722 173.240 174.900 0.104 0.000 1.263 112 G CA -0.924 44.213 45.100 0.063 0.000 0.964 112 G HN 0.587 nan 8.290 nan 0.000 0.479 113 Y N -1.558 118.900 120.300 0.264 0.000 2.571 113 Y HA 0.779 5.328 4.550 -0.001 0.000 0.341 113 Y C -0.876 175.256 175.900 0.387 0.000 1.076 113 Y CA -1.534 56.721 58.100 0.260 0.000 1.029 113 Y CB 1.921 40.494 38.460 0.188 0.000 1.308 113 Y HN 0.807 nan 8.280 nan 0.000 0.461 114 H N 1.452 120.790 119.070 0.447 0.000 3.287 114 H HA 0.402 4.957 4.556 -0.001 0.000 0.330 114 H C -1.732 173.904 175.328 0.514 0.000 1.064 114 H CA -0.434 55.906 56.048 0.487 0.000 1.544 114 H CB 1.184 31.178 29.762 0.386 0.000 1.918 114 H HN 0.803 nan 8.280 nan 0.000 0.477 115 Q N 4.062 124.099 119.800 0.396 0.000 2.451 115 Q HA 0.360 4.699 4.340 -0.001 0.000 0.281 115 Q C -1.667 174.603 176.000 0.449 0.000 1.099 115 Q CA -1.254 54.829 55.803 0.468 0.000 0.806 115 Q CB 3.068 32.014 28.738 0.347 0.000 1.419 115 Q HN 0.578 nan 8.270 nan 0.000 0.427 116 Y N -0.042 120.483 120.300 0.374 0.000 2.457 116 Y HA 0.709 5.259 4.550 -0.000 0.000 0.343 116 Y C -1.717 174.374 175.900 0.318 0.000 0.994 116 Y CA -0.654 57.658 58.100 0.353 0.000 1.031 116 Y CB 2.366 41.102 38.460 0.460 0.000 1.246 116 Y HN 0.969 nan 8.280 nan 0.000 0.449 117 A N 4.336 127.302 122.820 0.243 0.000 2.435 117 A HA 0.652 4.971 4.320 -0.001 0.000 0.304 117 A C -2.589 175.130 177.584 0.225 0.000 1.064 117 A CA -0.573 51.633 52.037 0.281 0.000 0.727 117 A CB 1.216 20.312 19.000 0.160 0.000 1.284 117 A HN 0.685 nan 8.150 nan 0.000 0.415 118 Y N 1.146 121.518 120.300 0.121 0.000 2.350 118 Y HA 0.432 4.981 4.550 -0.001 0.000 0.338 118 Y C -0.182 175.723 175.900 0.009 0.000 0.961 118 Y CA -0.945 57.164 58.100 0.015 0.000 1.100 118 Y CB 1.203 39.633 38.460 -0.050 0.000 1.179 118 Y HN 0.888 nan 8.280 nan 0.000 0.454 119 D N 4.470 124.601 120.400 -0.449 0.000 2.737 119 D HA -0.195 4.445 4.640 -0.001 0.000 0.233 119 D C 1.171 177.381 176.300 -0.151 0.000 1.155 119 D CA 2.010 55.789 54.000 -0.368 0.000 0.667 119 D CB -1.129 39.355 40.800 -0.528 0.000 1.060 119 D HN 1.254 nan 8.370 nan 0.000 0.427 120 G N -0.909 107.855 108.800 -0.060 0.000 2.159 120 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.256 120 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.256 120 G C 0.256 175.172 174.900 0.028 0.000 0.977 120 G CA 0.682 45.776 45.100 -0.010 0.000 0.652 120 G HN 0.496 nan 8.290 nan 0.000 0.531 121 K N 0.609 121.043 120.400 0.056 0.000 2.259 121 K HA 0.437 4.757 4.320 -0.001 0.000 0.249 121 K C -0.717 175.991 176.600 0.180 0.000 0.942 121 K CA -1.135 55.211 56.287 0.098 0.000 0.816 121 K CB 1.234 33.784 32.500 0.083 0.000 1.155 121 K HN 0.034 nan 8.250 nan 0.000 0.428 122 D N 1.511 122.013 120.400 0.171 0.000 2.648 122 D HA -0.139 4.500 4.640 -0.001 0.000 0.229 122 D C -0.051 176.430 176.300 0.300 0.000 1.119 122 D CA 0.894 55.025 54.000 0.218 0.000 0.850 122 D CB 0.321 41.216 40.800 0.157 0.000 1.169 122 D HN 0.487 nan 8.370 nan 0.000 0.489 123 Y N 2.558 122.991 120.300 0.221 0.000 2.891 123 Y HA 0.394 4.944 4.550 -0.001 0.000 0.228 123 Y C 0.118 176.083 175.900 0.109 0.000 1.000 123 Y CA -0.032 58.187 58.100 0.199 0.000 1.491 123 Y CB 0.561 39.205 38.460 0.306 0.000 1.394 123 Y HN 0.421 nan 8.280 nan 0.000 0.477 124 I N 0.932 121.627 120.570 0.209 0.000 2.722 124 I HA 0.690 4.859 4.170 -0.001 0.000 0.295 124 I C -1.754 174.608 176.117 0.408 0.000 1.161 124 I CA -1.012 60.340 61.300 0.086 0.000 1.032 124 I CB 2.055 39.884 38.000 -0.286 0.000 1.244 124 I HN 0.235 nan 8.210 nan 0.000 0.421 125 A N 6.255 129.366 122.820 0.485 0.000 2.486 125 A HA 0.621 4.940 4.320 -0.001 0.000 0.300 125 A C -1.698 176.230 177.584 0.573 0.000 1.048 125 A CA -0.539 51.834 52.037 0.559 0.000 0.696 125 A CB 1.607 20.823 19.000 0.359 0.000 1.278 125 A HN 0.633 nan 8.150 nan 0.000 0.405 126 L N 2.053 123.538 121.223 0.437 0.000 2.410 126 L HA 0.283 4.622 4.340 -0.001 0.000 0.273 126 L C 0.535 177.414 176.870 0.015 0.000 1.144 126 L CA 0.507 55.285 54.840 -0.102 0.000 0.863 126 L CB 0.045 42.004 42.059 -0.168 0.000 1.140 126 L HN 0.700 nan 8.230 nan 0.000 0.463 127 K N 3.499 123.854 120.400 -0.076 0.000 2.149 127 K HA 0.014 4.333 4.320 -0.001 0.000 0.245 127 K C 0.786 177.399 176.600 0.021 0.000 1.024 127 K CA -0.185 56.104 56.287 0.005 0.000 0.899 127 K CB 0.509 33.002 32.500 -0.011 0.000 1.038 127 K HN 0.669 nan 8.250 nan 0.000 0.496 128 E N 1.197 121.432 120.200 0.059 0.000 2.265 128 E HA -0.204 4.145 4.350 -0.001 0.000 0.196 128 E C 0.952 177.595 176.600 0.072 0.000 0.996 128 E CA 1.369 57.822 56.400 0.088 0.000 0.832 128 E CB 0.102 29.854 29.700 0.086 0.000 0.756 128 E HN 0.561 nan 8.360 nan 0.000 0.491 129 D N 0.277 120.694 120.400 0.027 0.000 2.350 129 D HA -0.197 4.442 4.640 -0.001 0.000 0.216 129 D C 1.097 177.389 176.300 -0.014 0.000 0.968 129 D CA 0.453 54.461 54.000 0.013 0.000 0.894 129 D CB -0.371 40.426 40.800 -0.006 0.000 0.909 129 D HN 0.362 nan 8.370 nan 0.000 0.520 130 L N -1.651 119.546 121.223 -0.043 0.000 4.040 130 L HA -0.304 4.035 4.340 -0.001 0.000 0.410 130 L C 1.129 177.898 176.870 -0.169 0.000 1.187 130 L CA 0.616 55.398 54.840 -0.096 0.000 0.956 130 L CB -1.557 40.484 42.059 -0.030 0.000 2.022 130 L HN 0.194 nan 8.230 nan 0.000 0.897 131 R N -1.935 118.448 120.500 -0.195 0.000 2.492 131 R HA 0.262 4.601 4.340 -0.001 0.000 0.219 131 R C 0.612 176.748 176.300 -0.274 0.000 0.886 131 R CA 0.397 56.387 56.100 -0.183 0.000 1.003 131 R CB 0.776 31.027 30.300 -0.081 0.000 1.345 131 R HN 0.182 nan 8.270 nan 0.000 0.631 132 S N -0.353 115.168 115.700 -0.299 0.000 2.664 132 S HA 0.473 4.942 4.470 -0.001 0.000 0.304 132 S C -1.338 173.039 174.600 -0.371 0.000 1.099 132 S CA -0.599 57.468 58.200 -0.221 0.000 1.003 132 S CB 1.285 64.448 63.200 -0.062 0.000 1.092 132 S HN 0.126 nan 8.310 nan 0.000 0.525 133 W N 0.453 121.787 121.300 0.057 0.000 2.785 133 W HA 0.413 5.072 4.660 -0.001 0.000 0.333 133 W C -0.500 176.027 176.519 0.014 0.000 1.062 133 W CA -0.619 56.759 57.345 0.056 0.000 1.233 133 W CB 1.463 30.946 29.460 0.039 0.000 1.413 133 W HN 0.348 nan 8.180 nan 0.000 0.489 134 T N 3.092 117.819 114.554 0.289 0.000 2.738 134 T HA 0.554 4.903 4.350 -0.001 0.000 0.298 134 T C -0.071 174.687 174.700 0.097 0.000 0.962 134 T CA -0.322 61.870 62.100 0.155 0.000 0.972 134 T CB 0.390 69.339 68.868 0.136 0.000 0.928 134 T HN 0.454 nan 8.240 nan 0.000 0.474 135 A N 2.398 125.209 122.820 -0.016 0.000 2.271 135 A HA 0.739 5.058 4.320 -0.001 0.000 0.317 135 A C 1.267 178.768 177.584 -0.138 0.000 1.245 135 A CA -0.696 51.240 52.037 -0.169 0.000 0.857 135 A CB 0.593 19.426 19.000 -0.279 0.000 1.175 135 A HN 0.896 nan 8.150 nan 0.000 0.512 136 A N 2.266 125.000 122.820 -0.143 0.000 2.016 136 A HA 0.306 4.626 4.320 -0.001 0.000 0.217 136 A C 0.760 178.313 177.584 -0.051 0.000 1.162 136 A CA 1.694 53.701 52.037 -0.050 0.000 0.662 136 A CB -0.257 18.756 19.000 0.021 0.000 0.812 136 A HN 0.916 nan 8.150 nan 0.000 0.450 137 D N -4.172 116.161 120.400 -0.112 0.000 2.812 137 D HA 0.314 4.953 4.640 -0.001 0.000 0.318 137 D C 0.442 176.640 176.300 -0.171 0.000 1.234 137 D CA -0.636 53.320 54.000 -0.074 0.000 0.989 137 D CB -0.160 40.669 40.800 0.049 0.000 1.442 137 D HN -0.166 nan 8.370 nan 0.000 0.537 138 M N 0.013 119.523 119.600 -0.150 0.000 2.319 138 M HA 0.169 4.649 4.480 -0.001 0.000 0.265 138 M C 1.933 178.027 176.300 -0.345 0.000 1.068 138 M CA 1.323 56.492 55.300 -0.218 0.000 1.118 138 M CB -1.487 31.015 32.600 -0.162 0.000 1.395 138 M HN 0.660 nan 8.290 nan 0.000 0.435 139 A N 0.598 123.192 122.820 -0.377 0.000 1.858 139 A HA 0.005 4.324 4.320 -0.001 0.000 0.216 139 A C 2.458 179.706 177.584 -0.560 0.000 1.190 139 A CA 2.132 53.830 52.037 -0.565 0.000 0.617 139 A CB -0.983 17.680 19.000 -0.562 0.000 0.827 139 A HN 0.445 nan 8.150 nan 0.000 0.443 140 A N -1.001 121.421 122.820 -0.662 0.000 1.940 140 A HA -0.225 4.094 4.320 -0.001 0.000 0.219 140 A C 2.133 179.295 177.584 -0.704 0.000 1.176 140 A CA 2.213 53.600 52.037 -1.083 0.000 0.631 140 A CB -0.515 17.794 19.000 -1.153 0.000 0.814 140 A HN 0.569 nan 8.150 nan 0.000 0.446 141 Q N -0.416 119.069 119.800 -0.526 0.000 2.124 141 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 141 Q C 1.995 177.675 176.000 -0.533 0.000 0.977 141 Q CA 2.436 57.944 55.803 -0.491 0.000 0.850 141 Q CB -0.857 27.659 28.738 -0.370 0.000 0.901 141 Q HN 0.563 nan 8.270 nan 0.000 0.429 142 T N -0.321 113.943 114.554 -0.483 0.000 2.684 142 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 142 T C 1.684 176.150 174.700 -0.390 0.000 1.036 142 T CA 1.825 63.678 62.100 -0.411 0.000 1.148 142 T CB -0.608 67.917 68.868 -0.571 0.000 0.863 142 T HN 0.416 nan 8.240 nan 0.000 0.436 143 T N 1.545 115.799 114.554 -0.500 0.000 2.720 143 T HA -0.106 4.243 4.350 -0.001 0.000 0.268 143 T C 1.956 176.185 174.700 -0.786 0.000 1.037 143 T CA 1.381 63.105 62.100 -0.626 0.000 1.144 143 T CB -0.190 68.235 68.868 -0.738 0.000 0.864 143 T HN 0.437 nan 8.240 nan 0.000 0.444 144 K N 0.065 120.036 120.400 -0.716 0.000 2.032 144 K HA -0.205 4.114 4.320 -0.001 0.000 0.209 144 K C 2.212 178.617 176.600 -0.324 0.000 1.048 144 K CA 1.467 57.375 56.287 -0.632 0.000 0.927 144 K CB -0.150 32.050 32.500 -0.501 0.000 0.712 144 K HN 0.361 nan 8.250 nan 0.000 0.441 145 H N 0.635 119.571 119.070 -0.224 0.000 2.387 145 H HA -0.088 4.467 4.556 -0.001 0.000 0.299 145 H C 2.009 177.282 175.328 -0.092 0.000 1.090 145 H CA 1.475 57.448 56.048 -0.125 0.000 1.332 145 H CB -0.075 29.616 29.762 -0.118 0.000 1.386 145 H HN 0.275 nan 8.280 nan 0.000 0.516 146 K N -0.057 120.348 120.400 0.007 0.000 2.032 146 K HA -0.173 4.147 4.320 -0.001 0.000 0.209 146 K C 1.913 178.614 176.600 0.169 0.000 1.048 146 K CA 1.411 57.731 56.287 0.055 0.000 0.927 146 K CB -0.082 32.438 32.500 0.033 0.000 0.712 146 K HN 0.149 nan 8.250 nan 0.000 0.441 147 W N 1.780 122.944 121.300 -0.227 0.000 2.402 147 W HA -0.035 4.624 4.660 -0.001 0.000 0.286 147 W C 1.817 178.268 176.519 -0.113 0.000 1.221 147 W CA 0.660 57.849 57.345 -0.260 0.000 1.257 147 W CB -0.531 28.562 29.460 -0.612 0.000 1.120 147 W HN 0.274 nan 8.180 nan 0.000 0.551 148 E N -0.020 120.266 120.200 0.145 0.000 2.031 148 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 148 E C 2.341 178.900 176.600 -0.069 0.000 0.994 148 E CA 1.622 58.094 56.400 0.120 0.000 0.800 148 E CB -0.545 29.244 29.700 0.148 0.000 0.752 148 E HN 0.114 nan 8.360 nan 0.000 0.447 149 A N 1.082 123.861 122.820 -0.069 0.000 2.019 149 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 149 A C 2.169 179.581 177.584 -0.286 0.000 1.164 149 A CA 1.542 53.481 52.037 -0.164 0.000 0.644 149 A CB -0.309 18.654 19.000 -0.063 0.000 0.805 149 A HN 0.263 nan 8.150 nan 0.000 0.449 150 A N -1.832 120.898 122.820 -0.150 0.000 2.345 150 A HA 0.301 4.620 4.320 -0.001 0.000 0.225 150 A C 0.573 178.172 177.584 0.024 0.000 1.243 150 A CA 0.374 52.383 52.037 -0.046 0.000 0.875 150 A CB -0.577 18.413 19.000 -0.018 0.000 0.929 150 A HN 0.641 nan 8.150 nan 0.000 0.502 151 H N -1.960 117.129 119.070 0.032 0.000 2.862 151 H HA -0.155 4.401 4.556 -0.001 0.000 0.290 151 H C 1.196 176.530 175.328 0.008 0.000 1.211 151 H CA 0.586 56.652 56.048 0.031 0.000 1.140 151 H CB -2.161 27.600 29.762 -0.002 0.000 1.341 151 H HN 0.323 nan 8.280 nan 0.000 0.392 152 V N 0.329 120.285 119.914 0.070 0.000 2.295 152 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 152 V C 2.747 178.898 176.094 0.094 0.000 1.049 152 V CA 2.289 64.567 62.300 -0.036 0.000 1.024 152 V CB -0.735 30.909 31.823 -0.298 0.000 0.648 152 V HN 0.692 nan 8.190 nan 0.000 0.447 153 A N -0.333 122.659 122.820 0.287 0.000 1.908 153 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 153 A C 2.146 179.723 177.584 -0.011 0.000 1.181 153 A CA 2.016 54.090 52.037 0.063 0.000 0.627 153 A CB -0.518 18.433 19.000 -0.081 0.000 0.818 153 A HN 0.646 nan 8.150 nan 0.000 0.445 154 E N -0.352 119.872 120.200 0.039 0.000 2.058 154 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 154 E C 2.318 178.909 176.600 -0.014 0.000 0.997 154 E CA 1.643 58.052 56.400 0.015 0.000 0.801 154 E CB -0.231 29.502 29.700 0.055 0.000 0.746 154 E HN 0.751 nan 8.360 nan 0.000 0.450 155 Q N 0.292 120.080 119.800 -0.021 0.000 2.079 155 Q HA -0.122 4.218 4.340 -0.001 0.000 0.200 155 Q C 2.409 178.379 176.000 -0.051 0.000 0.974 155 Q CA 0.943 56.715 55.803 -0.051 0.000 0.840 155 Q CB -0.079 28.605 28.738 -0.092 0.000 0.898 155 Q HN 0.317 nan 8.270 nan 0.000 0.430 156 L N 0.249 121.423 121.223 -0.081 0.000 2.046 156 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 156 L C 2.696 179.573 176.870 0.012 0.000 1.077 156 L CA 1.226 56.026 54.840 -0.066 0.000 0.747 156 L CB -0.431 41.538 42.059 -0.150 0.000 0.896 156 L HN 0.201 nan 8.230 nan 0.000 0.432 157 R N 0.401 120.878 120.500 -0.038 0.000 2.091 157 R HA -0.204 4.135 4.340 -0.001 0.000 0.238 157 R C 2.321 178.576 176.300 -0.074 0.000 1.136 157 R CA 1.587 57.650 56.100 -0.061 0.000 0.959 157 R CB -0.261 29.990 30.300 -0.081 0.000 0.856 157 R HN 0.341 nan 8.270 nan 0.000 0.437 158 A N 0.042 122.838 122.820 -0.041 0.000 1.902 158 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 158 A C 2.046 179.624 177.584 -0.010 0.000 1.181 158 A CA 1.451 53.465 52.037 -0.039 0.000 0.623 158 A CB -0.929 18.060 19.000 -0.018 0.000 0.818 158 A HN 0.658 nan 8.150 nan 0.000 0.443 159 Y N 0.477 120.732 120.300 -0.075 0.000 2.145 159 Y HA -0.135 4.415 4.550 -0.001 0.000 0.286 159 Y C 1.906 177.800 175.900 -0.010 0.000 1.145 159 Y CA 1.904 59.977 58.100 -0.046 0.000 1.148 159 Y CB -0.329 38.084 38.460 -0.078 0.000 0.981 159 Y HN 0.197 nan 8.280 nan 0.000 0.507 160 L N 0.028 121.205 121.223 -0.076 0.000 2.093 160 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 160 L C 2.096 178.869 176.870 -0.162 0.000 1.085 160 L CA 1.700 56.478 54.840 -0.103 0.000 0.755 160 L CB -0.414 41.701 42.059 0.094 0.000 0.904 160 L HN 0.269 nan 8.230 nan 0.000 0.435 161 E N -0.724 119.280 120.200 -0.327 0.000 2.447 161 E HA 0.030 4.380 4.350 -0.001 0.000 0.195 161 E C 1.524 177.971 176.600 -0.255 0.000 1.028 161 E CA 0.421 56.494 56.400 -0.545 0.000 0.876 161 E CB 0.371 29.640 29.700 -0.719 0.000 0.885 161 E HN 0.519 nan 8.360 nan 0.000 0.500 162 G N 0.438 109.129 108.800 -0.181 0.000 2.583 162 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.214 162 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.214 162 G C 1.283 176.145 174.900 -0.064 0.000 2.072 162 G CA 0.292 45.336 45.100 -0.094 0.000 0.745 162 G HN -0.000 nan 8.290 nan 0.000 0.762 163 T N 0.566 115.090 114.554 -0.049 0.000 2.649 163 T HA -0.288 4.061 4.350 -0.001 0.000 0.268 163 T C 2.288 176.962 174.700 -0.042 0.000 1.036 163 T CA 1.785 63.915 62.100 0.049 0.000 1.157 163 T CB -0.728 68.180 68.868 0.066 0.000 0.861 163 T HN 0.380 nan 8.240 nan 0.000 0.445 164 c N 1.689 120.017 118.600 -0.453 0.000 2.413 164 c HA -0.096 4.474 4.570 -0.001 0.000 0.277 164 c C 2.939 177.008 174.090 -0.035 0.000 1.228 164 c CA 1.329 57.459 56.329 -0.332 0.000 1.731 164 c CB -1.331 40.875 42.510 -0.507 0.000 2.042 164 c HN 0.565 nan 8.230 nan 0.000 0.468 165 V N -0.607 119.293 119.914 -0.024 0.000 2.453 165 V HA -0.105 4.014 4.120 -0.001 0.000 0.247 165 V C 2.167 178.250 176.094 -0.017 0.000 1.048 165 V CA 2.322 64.637 62.300 0.025 0.000 1.049 165 V CB -1.189 30.696 31.823 0.104 0.000 0.672 165 V HN 0.608 nan 8.190 nan 0.000 0.457 166 E N -0.206 119.994 120.200 0.001 0.000 2.077 166 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 166 E C 1.846 178.324 176.600 -0.204 0.000 0.989 166 E CA 2.012 58.374 56.400 -0.064 0.000 0.800 166 E CB -0.278 29.414 29.700 -0.014 0.000 0.746 166 E HN 0.779 nan 8.360 nan 0.000 0.452 167 W N 0.441 121.600 121.300 -0.236 0.000 2.476 167 W HA 0.001 4.660 4.660 -0.001 0.000 0.281 167 W C 2.039 178.109 176.519 -0.749 0.000 1.230 167 W CA 0.052 57.115 57.345 -0.470 0.000 1.287 167 W CB -0.417 28.845 29.460 -0.330 0.000 1.108 167 W HN 0.109 nan 8.180 nan 0.000 0.567 168 L N 1.272 122.369 121.223 -0.210 0.000 2.012 168 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 168 L C 2.282 178.900 176.870 -0.419 0.000 1.073 168 L CA 1.969 56.677 54.840 -0.221 0.000 0.748 168 L CB -0.808 41.190 42.059 -0.101 0.000 0.891 168 L HN -0.063 nan 8.230 nan 0.000 0.431 169 R N -0.830 119.425 120.500 -0.407 0.000 2.096 169 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 169 R C 2.456 178.516 176.300 -0.401 0.000 1.127 169 R CA 1.500 57.307 56.100 -0.488 0.000 0.968 169 R CB -0.486 29.713 30.300 -0.168 0.000 0.861 169 R HN 0.431 nan 8.270 nan 0.000 0.440 170 R N 0.305 120.556 120.500 -0.415 0.000 2.083 170 R HA -0.190 4.149 4.340 -0.001 0.000 0.237 170 R C 1.809 177.962 176.300 -0.245 0.000 1.137 170 R CA 1.693 57.564 56.100 -0.381 0.000 0.951 170 R CB -0.245 29.684 30.300 -0.619 0.000 0.851 170 R HN 0.195 nan 8.270 nan 0.000 0.434 171 Y N 0.989 121.130 120.300 -0.265 0.000 2.181 171 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 171 Y C 2.263 177.775 175.900 -0.648 0.000 1.146 171 Y CA 0.777 58.636 58.100 -0.400 0.000 1.164 171 Y CB -0.774 37.428 38.460 -0.430 0.000 0.982 171 Y HN 0.049 nan 8.280 nan 0.000 0.515 172 L N -0.139 120.786 121.223 -0.495 0.000 2.079 172 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 172 L C 2.734 179.413 176.870 -0.319 0.000 1.081 172 L CA 1.835 56.314 54.840 -0.601 0.000 0.752 172 L CB -1.007 40.416 42.059 -1.061 0.000 0.896 172 L HN 0.378 nan 8.230 nan 0.000 0.433 173 E N 0.323 120.418 120.200 -0.175 0.000 2.046 173 E HA -0.200 4.149 4.350 -0.001 0.000 0.190 173 E C 1.863 178.424 176.600 -0.065 0.000 0.982 173 E CA 1.457 57.852 56.400 -0.009 0.000 0.800 173 E CB -0.719 29.008 29.700 0.044 0.000 0.756 173 E HN 0.492 nan 8.360 nan 0.000 0.449 174 N N 0.301 118.949 118.700 -0.087 0.000 2.244 174 N HA -0.013 4.727 4.740 -0.001 0.000 0.183 174 N C 1.792 177.269 175.510 -0.056 0.000 1.016 174 N CA 1.261 54.301 53.050 -0.016 0.000 0.866 174 N CB -0.176 38.366 38.487 0.091 0.000 0.980 174 N HN 0.442 nan 8.380 nan 0.000 0.430 175 G N 0.759 109.350 108.800 -0.348 0.000 3.707 175 G HA2 0.021 3.981 3.960 -0.001 0.000 0.286 175 G HA3 0.021 3.981 3.960 -0.001 0.000 0.286 175 G C 1.159 175.839 174.900 -0.366 0.000 1.112 175 G CA -0.278 44.483 45.100 -0.566 0.000 0.861 175 G HN 0.356 nan 8.290 nan 0.000 0.534 176 K N 0.332 120.620 120.400 -0.187 0.000 2.103 176 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 176 K C 1.473 178.045 176.600 -0.047 0.000 1.048 176 K CA 1.180 57.411 56.287 -0.093 0.000 0.930 176 K CB -0.032 32.462 32.500 -0.011 0.000 0.716 176 K HN 0.071 nan 8.250 nan 0.000 0.444 177 E N 0.781 120.964 120.200 -0.028 0.000 2.209 177 E HA -0.132 4.218 4.350 -0.001 0.000 0.196 177 E C 2.009 178.611 176.600 0.003 0.000 0.993 177 E CA 1.954 58.357 56.400 0.005 0.000 0.819 177 E CB -0.080 29.634 29.700 0.024 0.000 0.745 177 E HN 0.770 nan 8.360 nan 0.000 0.477 178 T N -2.545 111.994 114.554 -0.025 0.000 3.056 178 T HA 0.165 4.515 4.350 -0.001 0.000 0.243 178 T C 2.171 176.826 174.700 -0.075 0.000 0.995 178 T CA -0.219 61.855 62.100 -0.044 0.000 1.091 178 T CB -0.469 68.391 68.868 -0.013 0.000 0.990 178 T HN -0.005 nan 8.240 nan 0.000 0.464 179 L N 0.818 121.964 121.223 -0.127 0.000 2.141 179 L HA 0.057 4.396 4.340 -0.001 0.000 0.209 179 L C 2.447 179.361 176.870 0.074 0.000 1.094 179 L CA 1.270 56.059 54.840 -0.085 0.000 0.763 179 L CB -0.543 41.312 42.059 -0.340 0.000 0.908 179 L HN 0.342 nan 8.230 nan 0.000 0.437 180 Q N -0.436 119.396 119.800 0.053 0.000 2.220 180 Q HA 0.124 4.463 4.340 -0.001 0.000 0.205 180 Q C 0.322 176.424 176.000 0.170 0.000 0.865 180 Q CA -0.123 55.779 55.803 0.164 0.000 0.960 180 Q CB 0.614 29.436 28.738 0.140 0.000 1.097 180 Q HN 0.261 nan 8.270 nan 0.000 0.493 181 R N 1.550 122.139 120.500 0.149 0.000 2.393 181 R HA 0.251 4.590 4.340 -0.001 0.000 0.310 181 R C -0.651 175.793 176.300 0.239 0.000 0.968 181 R CA -0.095 56.094 56.100 0.149 0.000 0.867 181 R CB 1.049 31.401 30.300 0.088 0.000 1.124 181 R HN -0.015 nan 8.270 nan 0.000 0.450 182 T N 0.326 115.026 114.554 0.244 0.000 2.837 182 T HA 0.326 4.675 4.350 -0.001 0.000 0.285 182 T C -0.611 174.266 174.700 0.295 0.000 0.984 182 T CA -0.979 61.319 62.100 0.331 0.000 1.049 182 T CB 1.519 70.554 68.868 0.278 0.000 0.947 182 T HN 0.394 nan 8.240 nan 0.000 0.472 183 D N 2.149 122.771 120.400 0.369 0.000 2.441 183 D HA 0.514 5.154 4.640 -0.001 0.000 0.231 183 D C 0.201 176.623 176.300 0.203 0.000 1.073 183 D CA -0.281 53.874 54.000 0.258 0.000 0.850 183 D CB 1.172 42.123 40.800 0.251 0.000 1.062 183 D HN 0.895 nan 8.370 nan 0.000 0.524 184 A N 3.991 126.891 122.820 0.133 0.000 2.498 184 A HA 0.370 4.690 4.320 -0.001 0.000 0.239 184 A C -2.004 175.573 177.584 -0.011 0.000 1.068 184 A CA -0.862 51.188 52.037 0.023 0.000 0.766 184 A CB -0.181 18.861 19.000 0.070 0.000 1.003 184 A HN 0.322 nan 8.150 nan 0.000 0.497 185 P HA 0.111 nan 4.420 nan 0.000 0.267 185 P C -0.898 176.458 177.300 0.094 0.000 1.205 185 P CA 0.158 63.283 63.100 0.042 0.000 0.765 185 P CB 0.416 32.011 31.700 -0.175 0.000 0.828 186 K N 2.018 122.517 120.400 0.165 0.000 2.312 186 K HA 0.334 4.654 4.320 -0.001 0.000 0.287 186 K C 0.644 177.371 176.600 0.213 0.000 1.062 186 K CA -0.267 56.110 56.287 0.151 0.000 0.934 186 K CB 0.396 32.975 32.500 0.132 0.000 1.027 186 K HN 0.488 nan 8.250 nan 0.000 0.478 187 T N 0.501 115.166 114.554 0.186 0.000 2.856 187 T HA 0.464 4.813 4.350 -0.001 0.000 0.283 187 T C -0.501 174.377 174.700 0.297 0.000 1.008 187 T CA -0.894 61.338 62.100 0.220 0.000 0.997 187 T CB 1.369 70.302 68.868 0.107 0.000 0.992 187 T HN 0.803 nan 8.240 nan 0.000 0.454 188 H N 1.358 120.551 119.070 0.205 0.000 2.981 188 H HA 0.669 5.223 4.556 -0.002 0.000 0.327 188 H C -2.019 173.516 175.328 0.344 0.000 1.342 188 H CA -1.232 54.936 56.048 0.201 0.000 1.123 188 H CB 1.696 31.532 29.762 0.124 0.000 1.851 188 H HN 0.719 nan 8.280 nan 0.000 0.531 189 M N 2.239 122.039 119.600 0.333 0.000 2.383 189 M HA 0.399 4.878 4.480 -0.001 0.000 0.325 189 M C -0.797 175.821 176.300 0.530 0.000 1.092 189 M CA -0.044 55.498 55.300 0.403 0.000 0.961 189 M CB 1.745 34.645 32.600 0.499 0.000 1.672 189 M HN 0.852 nan 8.290 nan 0.000 0.438 190 T N 0.447 115.256 114.554 0.425 0.000 2.950 190 T HA 0.581 4.930 4.350 -0.001 0.000 0.288 190 T C -0.997 173.575 174.700 -0.214 0.000 1.035 190 T CA -0.684 61.565 62.100 0.247 0.000 1.028 190 T CB 1.283 70.364 68.868 0.355 0.000 1.109 190 T HN 0.751 nan 8.240 nan 0.000 0.514 191 H N 0.725 119.304 119.070 -0.818 0.000 2.667 191 H HA 0.323 4.878 4.556 -0.002 0.000 0.353 191 H C -1.472 173.279 175.328 -0.962 0.000 1.072 191 H CA -0.619 54.823 56.048 -1.011 0.000 1.214 191 H CB 1.381 30.180 29.762 -1.605 0.000 1.600 191 H HN 0.826 nan 8.280 nan 0.000 0.527 192 H N 3.496 122.140 119.070 -0.710 0.000 3.092 192 H HA 0.309 4.864 4.556 -0.002 0.000 0.308 192 H C -0.327 174.686 175.328 -0.524 0.000 1.047 192 H CA -0.519 55.266 56.048 -0.438 0.000 1.466 192 H CB 1.157 30.759 29.762 -0.267 0.000 1.597 192 H HN 0.690 nan 8.280 nan 0.000 0.512 193 A N 2.412 125.010 122.820 -0.370 0.000 2.488 193 A HA 0.235 4.554 4.320 -0.001 0.000 0.249 193 A C 1.014 178.517 177.584 -0.135 0.000 1.083 193 A CA -0.193 51.699 52.037 -0.242 0.000 0.768 193 A CB 0.465 19.430 19.000 -0.058 0.000 1.017 193 A HN 0.537 nan 8.150 nan 0.000 0.496 194 V N 1.983 121.819 119.914 -0.129 0.000 3.431 194 V HA 0.140 4.259 4.120 -0.001 0.000 0.253 194 V C 0.999 177.047 176.094 -0.078 0.000 1.184 194 V CA 1.595 63.838 62.300 -0.095 0.000 1.104 194 V CB -0.492 31.271 31.823 -0.100 0.000 0.799 194 V HN 1.204 nan 8.190 nan 0.000 0.462 195 S N -2.297 113.356 115.700 -0.079 0.000 2.694 195 S HA 0.249 4.718 4.470 -0.001 0.000 0.273 195 S C -0.097 174.451 174.600 -0.088 0.000 1.180 195 S CA -0.238 57.904 58.200 -0.097 0.000 0.864 195 S CB 1.037 64.161 63.200 -0.126 0.000 1.198 195 S HN -0.049 nan 8.310 nan 0.000 0.499 196 D N 0.167 120.473 120.400 -0.156 0.000 2.263 196 D HA 0.054 4.694 4.640 -0.001 0.000 0.208 196 D C 1.352 177.677 176.300 0.041 0.000 0.971 196 D CA 1.511 55.455 54.000 -0.093 0.000 0.867 196 D CB -0.279 40.420 40.800 -0.168 0.000 0.929 196 D HN 0.683 nan 8.370 nan 0.000 0.492 197 H N -1.037 118.024 119.070 -0.015 0.000 2.553 197 H HA 0.138 4.694 4.556 -0.000 0.000 0.276 197 H C 0.464 175.774 175.328 -0.032 0.000 0.979 197 H CA 0.123 56.161 56.048 -0.017 0.000 1.268 197 H CB 0.845 30.596 29.762 -0.018 0.000 1.450 197 H HN 0.102 nan 8.280 nan 0.000 0.527 198 E N 0.787 121.021 120.200 0.058 0.000 2.433 198 E HA 0.708 5.057 4.350 -0.001 0.000 0.278 198 E C -1.489 175.045 176.600 -0.109 0.000 0.976 198 E CA -1.339 55.043 56.400 -0.030 0.000 0.793 198 E CB 2.377 32.052 29.700 -0.042 0.000 1.311 198 E HN 0.073 nan 8.360 nan 0.000 0.460 199 A N 0.474 123.178 122.820 -0.193 0.000 2.606 199 A HA 0.634 4.954 4.320 -0.001 0.000 0.293 199 A C -0.974 176.392 177.584 -0.363 0.000 1.082 199 A CA -0.697 51.140 52.037 -0.332 0.000 0.685 199 A CB 1.856 20.556 19.000 -0.500 0.000 1.284 199 A HN 0.445 nan 8.150 nan 0.000 0.408 200 T N 2.114 116.448 114.554 -0.367 0.000 2.771 200 T HA 0.534 4.883 4.350 -0.001 0.000 0.291 200 T C -0.237 174.260 174.700 -0.339 0.000 0.954 200 T CA 0.017 61.930 62.100 -0.312 0.000 1.045 200 T CB 0.109 68.854 68.868 -0.204 0.000 0.917 200 T HN 0.409 nan 8.240 nan 0.000 0.484 201 L N 3.707 124.715 121.223 -0.358 0.000 2.282 201 L HA 0.587 4.926 4.340 -0.001 0.000 0.288 201 L C 0.469 177.334 176.870 -0.008 0.000 1.033 201 L CA -0.764 53.945 54.840 -0.219 0.000 0.807 201 L CB 1.204 43.125 42.059 -0.230 0.000 1.209 201 L HN 0.421 nan 8.230 nan 0.000 0.423 202 R N 2.618 123.180 120.500 0.104 0.000 2.393 202 R HA 0.423 4.762 4.340 -0.001 0.000 0.315 202 R C -1.281 175.074 176.300 0.092 0.000 0.952 202 R CA -0.439 55.672 56.100 0.017 0.000 0.842 202 R CB 1.590 31.704 30.300 -0.310 0.000 1.163 202 R HN 0.723 nan 8.270 nan 0.000 0.450 203 c N 6.738 125.413 118.600 0.125 0.000 2.255 203 c HA 0.558 5.127 4.570 -0.001 0.000 0.326 203 c C -1.028 173.026 174.090 -0.061 0.000 1.258 203 c CA -0.655 55.692 56.329 0.030 0.000 1.676 203 c CB -0.649 41.737 42.510 -0.205 0.000 2.314 203 c HN 0.883 nan 8.230 nan 0.000 0.509 204 W N 4.446 125.715 121.300 -0.052 0.000 2.520 204 W HA 0.622 5.281 4.660 -0.002 0.000 0.323 204 W C -0.010 176.559 176.519 0.083 0.000 1.062 204 W CA -0.431 56.928 57.345 0.023 0.000 1.215 204 W CB 1.424 30.763 29.460 -0.203 0.000 1.340 204 W HN 0.911 nan 8.180 nan 0.000 0.516 205 A N 4.508 127.579 122.820 0.419 0.000 2.319 205 A HA 0.876 5.195 4.320 -0.001 0.000 0.310 205 A C -1.350 176.601 177.584 0.611 0.000 1.152 205 A CA -0.590 51.673 52.037 0.378 0.000 0.783 205 A CB 0.562 19.632 19.000 0.116 0.000 1.184 205 A HN 0.700 nan 8.150 nan 0.000 0.474 206 L N 1.198 122.729 121.223 0.513 0.000 2.354 206 L HA 0.614 4.953 4.340 -0.001 0.000 0.264 206 L C 0.979 178.023 176.870 0.290 0.000 1.008 206 L CA -0.816 54.256 54.840 0.387 0.000 0.819 206 L CB 2.006 44.240 42.059 0.293 0.000 1.339 206 L HN 0.869 nan 8.230 nan 0.000 0.420 207 S N 1.234 116.992 115.700 0.097 0.000 3.641 207 S HA -0.207 4.263 4.470 -0.001 0.000 0.346 207 S C -0.271 174.398 174.600 0.115 0.000 1.074 207 S CA 0.729 58.957 58.200 0.046 0.000 1.026 207 S CB -1.202 62.041 63.200 0.073 0.000 0.908 207 S HN 0.491 nan 8.310 nan 0.000 0.479 208 F N -0.409 119.623 119.950 0.137 0.000 2.440 208 F HA 0.831 5.358 4.527 -0.000 0.000 0.328 208 F C -0.494 175.523 175.800 0.360 0.000 1.070 208 F CA -1.364 56.694 58.000 0.097 0.000 1.011 208 F CB 0.659 39.540 39.000 -0.198 0.000 1.226 208 F HN 0.135 nan 8.300 nan 0.000 0.491 209 Y N 2.048 122.634 120.300 0.477 0.000 2.436 209 Y HA 0.492 5.041 4.550 -0.002 0.000 0.327 209 Y C -2.996 173.230 175.900 0.544 0.000 1.138 209 Y CA -2.326 56.079 58.100 0.508 0.000 1.042 209 Y CB 2.286 40.949 38.460 0.338 0.000 1.302 209 Y HN 0.450 nan 8.280 nan 0.000 0.439 210 P HA 0.288 nan 4.420 nan 0.000 0.289 210 P C -0.133 177.138 177.300 -0.047 0.000 1.299 210 P CA 0.377 63.103 63.100 -0.623 0.000 0.766 210 P CB 0.795 32.174 31.700 -0.535 0.000 1.226 211 A N -1.099 121.463 122.820 -0.431 0.000 2.014 211 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 211 A C 1.046 178.605 177.584 -0.040 0.000 1.163 211 A CA 0.994 52.720 52.037 -0.518 0.000 0.652 211 A CB -1.184 17.004 19.000 -1.354 0.000 0.808 211 A HN 0.572 nan 8.150 nan 0.000 0.449 212 E N 0.002 120.120 120.200 -0.136 0.000 2.480 212 E HA 0.354 4.703 4.350 -0.001 0.000 0.258 212 E C -0.530 176.024 176.600 -0.078 0.000 0.984 212 E CA 0.518 56.846 56.400 -0.121 0.000 0.930 212 E CB -0.034 29.556 29.700 -0.183 0.000 0.936 212 E HN 0.414 nan 8.360 nan 0.000 0.466 213 I N 2.953 123.477 120.570 -0.077 0.000 2.882 213 I HA 0.325 4.494 4.170 -0.001 0.000 0.298 213 I C -1.405 174.646 176.117 -0.109 0.000 1.462 213 I CA -0.383 60.844 61.300 -0.122 0.000 1.000 213 I CB 2.275 40.068 38.000 -0.346 0.000 1.340 213 I HN 0.473 nan 8.210 nan 0.000 0.462 214 T N 6.533 121.023 114.554 -0.106 0.000 2.841 214 T HA 0.601 4.951 4.350 -0.001 0.000 0.285 214 T C -1.139 173.509 174.700 -0.086 0.000 0.991 214 T CA -0.390 61.661 62.100 -0.081 0.000 0.966 214 T CB 1.444 70.274 68.868 -0.062 0.000 0.962 214 T HN 0.180 nan 8.240 nan 0.000 0.438 215 L N 4.004 125.178 121.223 -0.081 0.000 2.333 215 L HA 0.729 5.068 4.340 -0.001 0.000 0.280 215 L C 0.439 177.262 176.870 -0.079 0.000 1.004 215 L CA -0.258 54.520 54.840 -0.102 0.000 0.820 215 L CB 1.630 43.626 42.059 -0.105 0.000 1.247 215 L HN 0.904 nan 8.230 nan 0.000 0.416 216 T N -1.429 113.072 114.554 -0.090 0.000 2.903 216 T HA 0.622 4.971 4.350 -0.001 0.000 0.299 216 T C -1.047 173.636 174.700 -0.028 0.000 1.093 216 T CA -0.758 61.333 62.100 -0.014 0.000 1.002 216 T CB 1.046 69.919 68.868 0.009 0.000 1.127 216 T HN 0.309 nan 8.240 nan 0.000 0.488 217 W N 0.966 122.349 121.300 0.138 0.000 2.551 217 W HA 0.609 5.267 4.660 -0.002 0.000 0.330 217 W C 0.220 176.842 176.519 0.172 0.000 1.063 217 W CA -0.574 56.888 57.345 0.193 0.000 1.222 217 W CB 1.782 31.344 29.460 0.169 0.000 1.349 217 W HN 0.645 nan 8.180 nan 0.000 0.536 218 Q N 2.399 122.517 119.800 0.529 0.000 2.394 218 Q HA 0.505 4.844 4.340 -0.001 0.000 0.273 218 Q C -0.810 175.335 176.000 0.242 0.000 1.089 218 Q CA -1.305 54.676 55.803 0.295 0.000 0.812 218 Q CB 3.087 31.941 28.738 0.194 0.000 1.353 218 Q HN 0.374 nan 8.270 nan 0.000 0.438 219 R N 1.718 122.240 120.500 0.037 0.000 2.480 219 R HA 0.160 4.500 4.340 -0.001 0.000 0.306 219 R C -1.029 175.183 176.300 -0.147 0.000 0.958 219 R CA -0.194 55.756 56.100 -0.250 0.000 0.861 219 R CB 0.743 30.776 30.300 -0.445 0.000 1.171 219 R HN 0.667 nan 8.270 nan 0.000 0.445 220 D N 3.494 123.807 120.400 -0.145 0.000 2.737 220 D HA -0.191 4.448 4.640 -0.001 0.000 0.233 220 D C 0.661 176.949 176.300 -0.020 0.000 1.155 220 D CA 1.962 55.922 54.000 -0.067 0.000 0.667 220 D CB -0.996 39.758 40.800 -0.077 0.000 1.060 220 D HN 1.079 nan 8.370 nan 0.000 0.427 221 G N -0.471 108.337 108.800 0.014 0.000 2.143 221 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.249 221 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.249 221 G C -0.046 174.851 174.900 -0.005 0.000 0.981 221 G CA 0.498 45.611 45.100 0.022 0.000 0.665 221 G HN 0.501 nan 8.290 nan 0.000 0.528 222 E N 0.441 120.639 120.200 -0.004 0.000 2.248 222 E HA 0.370 4.719 4.350 -0.001 0.000 0.267 222 E C -1.179 175.430 176.600 0.014 0.000 0.877 222 E CA -1.148 55.247 56.400 -0.008 0.000 0.759 222 E CB 1.331 31.026 29.700 -0.009 0.000 1.182 222 E HN 0.116 nan 8.360 nan 0.000 0.418 223 D N 2.372 122.775 120.400 0.005 0.000 2.533 223 D HA -0.064 4.576 4.640 -0.001 0.000 0.236 223 D C -0.284 176.060 176.300 0.074 0.000 1.137 223 D CA 0.953 54.975 54.000 0.038 0.000 0.867 223 D CB 0.503 41.311 40.800 0.014 0.000 1.170 223 D HN 0.275 nan 8.370 nan 0.000 0.474 224 Q N 0.725 120.608 119.800 0.139 0.000 2.330 224 Q HA 0.430 4.769 4.340 -0.001 0.000 0.269 224 Q C 0.104 176.190 176.000 0.144 0.000 1.022 224 Q CA -0.547 55.340 55.803 0.140 0.000 0.796 224 Q CB 1.240 30.090 28.738 0.187 0.000 1.271 224 Q HN 0.503 nan 8.270 nan 0.000 0.450 225 T N -0.481 114.127 114.554 0.090 0.000 2.954 225 T HA 0.180 4.529 4.350 -0.001 0.000 0.252 225 T C 0.362 175.090 174.700 0.046 0.000 0.983 225 T CA -0.268 61.877 62.100 0.075 0.000 0.941 225 T CB 0.287 69.188 68.868 0.054 0.000 1.141 225 T HN 0.470 nan 8.240 nan 0.000 0.500 226 Q N 2.382 122.203 119.800 0.036 0.000 2.315 226 Q HA 0.089 4.428 4.340 -0.001 0.000 0.289 226 Q C 0.064 176.061 176.000 -0.006 0.000 1.044 226 Q CA 0.812 56.624 55.803 0.015 0.000 0.920 226 Q CB 0.043 28.791 28.738 0.017 0.000 1.214 226 Q HN 0.489 nan 8.270 nan 0.000 0.392 227 D N 0.409 120.795 120.400 -0.023 0.000 2.837 227 D HA -0.150 4.489 4.640 -0.001 0.000 0.230 227 D C -0.116 176.133 176.300 -0.084 0.000 1.152 227 D CA 1.438 55.403 54.000 -0.058 0.000 0.736 227 D CB -1.290 39.461 40.800 -0.082 0.000 1.084 227 D HN 0.698 nan 8.370 nan 0.000 0.429 228 T N -2.540 111.994 114.554 -0.034 0.000 2.932 228 T HA 0.646 4.996 4.350 -0.001 0.000 0.289 228 T C -0.356 174.370 174.700 0.042 0.000 1.039 228 T CA -0.797 61.298 62.100 -0.008 0.000 1.024 228 T CB 3.478 72.390 68.868 0.072 0.000 1.090 228 T HN 0.150 nan 8.240 nan 0.000 0.496 229 E N 0.766 121.028 120.200 0.104 0.000 2.292 229 E HA 0.565 4.915 4.350 -0.001 0.000 0.272 229 E C -2.086 174.569 176.600 0.091 0.000 0.881 229 E CA -0.996 55.465 56.400 0.102 0.000 0.754 229 E CB 1.951 31.748 29.700 0.162 0.000 1.201 229 E HN 0.599 nan 8.360 nan 0.000 0.425 230 L N 5.864 127.049 121.223 -0.063 0.000 2.372 230 L HA 0.428 4.768 4.340 -0.001 0.000 0.274 230 L C -1.121 175.540 176.870 -0.348 0.000 0.988 230 L CA -0.761 53.980 54.840 -0.165 0.000 0.833 230 L CB 1.602 43.624 42.059 -0.062 0.000 1.236 230 L HN 0.428 nan 8.230 nan 0.000 0.410 231 V N 1.534 121.050 119.914 -0.663 0.000 2.785 231 V HA 0.512 4.632 4.120 -0.001 0.000 0.300 231 V C 0.333 176.214 176.094 -0.355 0.000 1.062 231 V CA -0.757 61.168 62.300 -0.625 0.000 1.029 231 V CB 1.339 32.544 31.823 -1.029 0.000 1.024 231 V HN 0.925 nan 8.190 nan 0.000 0.477 232 E N 2.000 122.060 120.200 -0.234 0.000 2.452 232 E HA 0.078 4.428 4.350 -0.001 0.000 0.261 232 E C -0.009 176.538 176.600 -0.090 0.000 0.987 232 E CA -0.159 56.163 56.400 -0.131 0.000 0.926 232 E CB 0.464 30.108 29.700 -0.093 0.000 0.934 232 E HN 0.905 nan 8.360 nan 0.000 0.452 233 T N 5.369 119.908 114.554 -0.025 0.000 2.934 233 T HA 0.072 4.422 4.350 -0.001 0.000 0.306 233 T C 0.021 174.774 174.700 0.089 0.000 1.042 233 T CA 0.217 62.360 62.100 0.071 0.000 1.145 233 T CB 0.125 69.047 68.868 0.090 0.000 0.982 233 T HN 0.471 nan 8.240 nan 0.000 0.544 234 R N 2.997 123.587 120.500 0.150 0.000 2.744 234 R HA 0.581 4.921 4.340 -0.001 0.000 0.279 234 R C -3.286 173.126 176.300 0.186 0.000 0.977 234 R CA -2.493 53.694 56.100 0.145 0.000 0.906 234 R CB 1.459 31.803 30.300 0.072 0.000 1.197 234 R HN 0.270 nan 8.270 nan 0.000 0.463 235 P HA 0.088 nan 4.420 nan 0.000 0.281 235 P C 0.006 177.206 177.300 -0.167 0.000 1.252 235 P CA -0.151 62.846 63.100 -0.172 0.000 0.778 235 P CB 1.696 33.324 31.700 -0.120 0.000 0.895 236 A N 3.375 126.036 122.820 -0.266 0.000 2.014 236 A HA 0.233 4.552 4.320 -0.001 0.000 0.218 236 A C 1.698 179.209 177.584 -0.122 0.000 1.163 236 A CA 1.566 53.516 52.037 -0.144 0.000 0.652 236 A CB -1.259 17.654 19.000 -0.146 0.000 0.808 236 A HN 0.694 nan 8.150 nan 0.000 0.449 237 G N -0.282 108.416 108.800 -0.169 0.000 2.201 237 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.212 237 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.212 237 G C 0.243 175.077 174.900 -0.110 0.000 0.994 237 G CA 0.762 45.792 45.100 -0.117 0.000 0.644 237 G HN 0.846 nan 8.290 nan 0.000 0.508 238 D N -0.378 119.945 120.400 -0.128 0.000 2.462 238 D HA 0.462 5.102 4.640 -0.001 0.000 0.221 238 D C 1.634 177.868 176.300 -0.110 0.000 1.173 238 D CA 0.443 54.384 54.000 -0.098 0.000 0.831 238 D CB -0.205 40.551 40.800 -0.073 0.000 1.001 238 D HN 1.531 nan 8.370 nan 0.000 0.499 239 G N 0.014 108.717 108.800 -0.163 0.000 2.213 239 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.236 239 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.236 239 G C 0.559 175.339 174.900 -0.200 0.000 0.991 239 G CA 0.412 45.430 45.100 -0.137 0.000 0.629 239 G HN 0.817 nan 8.290 nan 0.000 0.517 240 T N -1.469 112.912 114.554 -0.289 0.000 2.910 240 T HA 0.810 5.160 4.350 -0.001 0.000 0.279 240 T C -0.147 174.100 174.700 -0.755 0.000 0.989 240 T CA -0.701 61.231 62.100 -0.280 0.000 0.968 240 T CB 2.079 70.885 68.868 -0.102 0.000 1.135 240 T HN 0.436 nan 8.240 nan 0.000 0.562 241 F N -0.399 119.288 119.950 -0.439 0.000 2.611 241 F HA 0.616 5.143 4.527 0.000 0.000 0.324 241 F C 0.292 175.508 175.800 -0.973 0.000 1.061 241 F CA -0.989 56.612 58.000 -0.666 0.000 0.954 241 F CB 2.421 41.008 39.000 -0.688 0.000 1.301 241 F HN 0.575 nan 8.300 nan 0.000 0.482 242 Q N 1.021 120.679 119.800 -0.236 0.000 2.423 242 Q HA 0.655 4.994 4.340 -0.001 0.000 0.278 242 Q C -1.448 174.765 176.000 0.355 0.000 1.097 242 Q CA -1.315 54.562 55.803 0.125 0.000 0.809 242 Q CB 3.815 32.679 28.738 0.211 0.000 1.391 242 Q HN 0.526 nan 8.270 nan 0.000 0.428 243 K N 1.311 122.001 120.400 0.483 0.000 2.587 243 K HA 0.483 4.803 4.320 -0.001 0.000 0.276 243 K C -1.996 174.723 176.600 0.199 0.000 0.956 243 K CA -0.606 55.824 56.287 0.238 0.000 0.857 243 K CB 1.941 34.587 32.500 0.243 0.000 1.431 243 K HN 0.762 nan 8.250 nan 0.000 0.420 244 W N 0.902 122.151 121.300 -0.085 0.000 3.083 244 W HA 0.821 5.480 4.660 -0.003 0.000 0.333 244 W C -1.908 174.505 176.519 -0.177 0.000 1.217 244 W CA -1.083 56.095 57.345 -0.277 0.000 1.170 244 W CB 1.340 30.311 29.460 -0.814 0.000 1.437 244 W HN 0.678 nan 8.180 nan 0.000 0.557 245 A N 1.319 124.347 122.820 0.345 0.000 2.393 245 A HA 0.896 5.216 4.320 -0.001 0.000 0.306 245 A C -1.365 176.636 177.584 0.694 0.000 1.050 245 A CA -0.511 51.779 52.037 0.422 0.000 0.724 245 A CB 1.411 20.544 19.000 0.221 0.000 1.248 245 A HN 1.306 nan 8.150 nan 0.000 0.424 246 A N 0.704 123.896 122.820 0.621 0.000 2.413 246 A HA 0.885 5.205 4.320 -0.001 0.000 0.307 246 A C -1.135 176.397 177.584 -0.087 0.000 1.087 246 A CA -0.635 51.576 52.037 0.291 0.000 0.750 246 A CB 1.725 20.769 19.000 0.073 0.000 1.296 246 A HN 2.120 nan 8.150 nan 0.000 0.423 247 V N 1.488 121.090 119.914 -0.520 0.000 2.888 247 V HA 0.602 4.721 4.120 -0.001 0.000 0.309 247 V C -1.176 174.581 176.094 -0.560 0.000 1.114 247 V CA -0.477 61.414 62.300 -0.681 0.000 0.940 247 V CB 2.189 33.256 31.823 -1.261 0.000 1.021 247 V HN 0.858 nan 8.190 nan 0.000 0.426 248 V N 6.646 126.317 119.914 -0.406 0.000 2.439 248 V HA 0.647 4.766 4.120 -0.001 0.000 0.282 248 V C 0.000 175.851 176.094 -0.406 0.000 1.039 248 V CA 0.020 62.113 62.300 -0.346 0.000 0.913 248 V CB 1.428 33.124 31.823 -0.211 0.000 0.983 248 V HN 0.955 nan 8.190 nan 0.000 0.460 249 V N 3.447 123.106 119.914 -0.426 0.000 2.962 249 V HA 0.751 4.871 4.120 -0.001 0.000 0.313 249 V C -2.931 173.048 176.094 -0.192 0.000 1.099 249 V CA -2.984 59.057 62.300 -0.431 0.000 0.971 249 V CB 2.184 33.538 31.823 -0.781 0.000 1.028 249 V HN 0.647 nan 8.190 nan 0.000 0.430 250 P HA 0.268 nan 4.420 nan 0.000 0.271 250 P C -0.100 177.205 177.300 0.008 0.000 1.226 250 P CA 0.369 63.462 63.100 -0.011 0.000 0.765 250 P CB 0.562 32.278 31.700 0.026 0.000 0.835 251 S N 2.516 118.229 115.700 0.022 0.000 2.552 251 S HA 0.324 4.794 4.470 -0.001 0.000 0.289 251 S C 1.610 176.254 174.600 0.073 0.000 1.304 251 S CA 1.134 59.366 58.200 0.054 0.000 1.063 251 S CB -0.318 62.926 63.200 0.075 0.000 0.848 251 S HN 0.893 nan 8.310 nan 0.000 0.499 252 G N 2.341 111.197 108.800 0.094 0.000 2.232 252 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.226 252 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.226 252 G C 0.433 175.402 174.900 0.115 0.000 0.996 252 G CA -0.188 44.970 45.100 0.097 0.000 0.626 252 G HN 0.581 nan 8.290 nan 0.000 0.509 253 Q N 0.162 120.040 119.800 0.131 0.000 2.188 253 Q HA 0.317 4.657 4.340 -0.001 0.000 0.212 253 Q C 1.638 177.810 176.000 0.286 0.000 0.846 253 Q CA 0.468 56.380 55.803 0.182 0.000 0.989 253 Q CB 0.615 29.469 28.738 0.194 0.000 1.114 253 Q HN 0.651 nan 8.270 nan 0.000 0.488 254 E N 0.582 120.931 120.200 0.248 0.000 2.160 254 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 254 E C 1.551 178.386 176.600 0.390 0.000 0.991 254 E CA 0.930 57.515 56.400 0.309 0.000 0.810 254 E CB 0.144 30.031 29.700 0.311 0.000 0.742 254 E HN 0.191 nan 8.360 nan 0.000 0.466 255 Q N 0.136 120.108 119.800 0.286 0.000 2.437 255 Q HA -0.030 4.310 4.340 -0.001 0.000 0.210 255 Q C 1.669 177.774 176.000 0.175 0.000 0.972 255 Q CA 0.705 56.641 55.803 0.222 0.000 0.903 255 Q CB -0.043 28.783 28.738 0.146 0.000 0.967 255 Q HN 0.338 nan 8.270 nan 0.000 0.486 256 R N -0.610 119.978 120.500 0.148 0.000 2.235 256 R HA -0.036 4.303 4.340 -0.001 0.000 0.213 256 R C -0.004 176.212 176.300 -0.140 0.000 1.059 256 R CA 0.463 56.525 56.100 -0.064 0.000 0.997 256 R CB 0.162 30.296 30.300 -0.277 0.000 0.884 256 R HN 0.172 nan 8.270 nan 0.000 0.462 257 Y N 0.428 120.837 120.300 0.182 0.000 2.331 257 Y HA 0.195 4.745 4.550 -0.000 0.000 0.338 257 Y C 0.369 176.512 175.900 0.406 0.000 0.992 257 Y CA -0.746 57.524 58.100 0.283 0.000 1.121 257 Y CB 1.777 40.344 38.460 0.178 0.000 1.184 257 Y HN -0.126 nan 8.280 nan 0.000 0.469 258 T N -0.456 114.422 114.554 0.539 0.000 2.841 258 T HA 0.452 4.801 4.350 -0.001 0.000 0.283 258 T C -0.820 173.922 174.700 0.070 0.000 1.000 258 T CA -0.844 61.413 62.100 0.262 0.000 0.977 258 T CB 1.107 70.035 68.868 0.100 0.000 0.979 258 T HN 0.757 nan 8.240 nan 0.000 0.446 259 c N 4.608 122.959 118.600 -0.416 0.000 2.319 259 c HA 0.572 5.141 4.570 -0.001 0.000 0.335 259 c C -0.316 173.427 174.090 -0.578 0.000 1.274 259 c CA -0.377 55.486 56.329 -0.777 0.000 1.806 259 c CB -0.804 41.064 42.510 -1.070 0.000 2.329 259 c HN 0.995 nan 8.230 nan 0.000 0.524 260 H N 4.281 123.186 119.070 -0.276 0.000 2.505 260 H HA 0.517 5.072 4.556 -0.001 0.000 0.338 260 H C -0.877 174.361 175.328 -0.149 0.000 1.057 260 H CA -0.365 55.594 56.048 -0.149 0.000 1.202 260 H CB 1.852 31.561 29.762 -0.089 0.000 1.466 260 H HN 0.505 nan 8.280 nan 0.000 0.499 261 V N 4.283 124.175 119.914 -0.035 0.000 2.444 261 V HA 0.201 4.320 4.120 -0.001 0.000 0.294 261 V C -0.283 175.795 176.094 -0.027 0.000 1.022 261 V CA -0.770 61.493 62.300 -0.062 0.000 0.850 261 V CB 1.755 33.526 31.823 -0.087 0.000 0.992 261 V HN 0.723 nan 8.190 nan 0.000 0.426 262 Q N 4.143 123.923 119.800 -0.034 0.000 2.316 262 Q HA 0.639 4.978 4.340 -0.001 0.000 0.264 262 Q C -0.941 175.059 176.000 0.001 0.000 0.987 262 Q CA -0.568 55.226 55.803 -0.015 0.000 0.852 262 Q CB 2.510 31.230 28.738 -0.029 0.000 1.287 262 Q HN 0.806 nan 8.270 nan 0.000 0.448 263 H N 1.074 120.088 119.070 -0.094 0.000 3.079 263 H HA 0.038 4.594 4.556 -0.001 0.000 0.356 263 H C -0.198 175.104 175.328 -0.044 0.000 1.221 263 H CA -0.236 55.751 56.048 -0.102 0.000 1.185 263 H CB 2.042 31.718 29.762 -0.145 0.000 1.882 263 H HN 0.905 nan 8.280 nan 0.000 0.543 264 E N 2.277 122.190 120.200 -0.479 0.000 2.209 264 E HA -0.107 4.242 4.350 -0.001 0.000 0.196 264 E C 1.396 178.015 176.600 0.031 0.000 0.993 264 E CA 1.427 57.702 56.400 -0.208 0.000 0.819 264 E CB -0.217 29.321 29.700 -0.270 0.000 0.745 264 E HN 0.743 nan 8.360 nan 0.000 0.477 265 G N 0.237 109.218 108.800 0.302 0.000 2.920 265 G HA2 0.066 4.026 3.960 -0.001 0.000 0.208 265 G HA3 0.066 4.026 3.960 -0.001 0.000 0.208 265 G C 0.373 175.389 174.900 0.194 0.000 1.159 265 G CA -0.188 45.097 45.100 0.309 0.000 0.784 265 G HN 0.060 nan 8.290 nan 0.000 0.535 266 L N 0.613 121.933 121.223 0.160 0.000 2.298 266 L HA 0.308 4.647 4.340 -0.001 0.000 0.284 266 L C -1.428 175.477 176.870 0.058 0.000 1.013 266 L CA -1.896 52.998 54.840 0.091 0.000 0.824 266 L CB 2.311 44.416 42.059 0.077 0.000 1.221 266 L HN -0.107 nan 8.230 nan 0.000 0.418 267 P HA -0.105 nan 4.420 nan 0.000 0.215 267 P C -0.442 176.873 177.300 0.025 0.000 1.157 267 P CA 1.402 64.521 63.100 0.032 0.000 0.868 267 P CB 0.255 31.974 31.700 0.030 0.000 0.788 268 K N -1.257 119.159 120.400 0.026 0.000 2.375 268 K HA 0.458 4.777 4.320 -0.001 0.000 0.249 268 K C -2.740 173.875 176.600 0.025 0.000 0.942 268 K CA -2.475 53.825 56.287 0.023 0.000 0.806 268 K CB 1.226 33.739 32.500 0.021 0.000 1.227 268 K HN -0.223 nan 8.250 nan 0.000 0.430 269 P HA 0.022 nan 4.420 nan 0.000 0.267 269 P C -0.748 176.566 177.300 0.023 0.000 1.200 269 P CA -0.018 63.099 63.100 0.029 0.000 0.772 269 P CB 0.464 32.191 31.700 0.046 0.000 0.855 270 L N 1.759 122.982 121.223 0.002 0.000 2.357 270 L HA 0.402 4.741 4.340 -0.001 0.000 0.273 270 L C 0.506 177.326 176.870 -0.082 0.000 1.080 270 L CA -0.141 54.684 54.840 -0.025 0.000 0.803 270 L CB 1.012 43.055 42.059 -0.027 0.000 1.174 270 L HN 0.297 nan 8.230 nan 0.000 0.443 271 T N 3.443 117.927 114.554 -0.115 0.000 2.812 271 T HA 0.630 4.979 4.350 -0.001 0.000 0.282 271 T C -0.514 174.083 174.700 -0.172 0.000 0.990 271 T CA -0.448 61.496 62.100 -0.260 0.000 0.960 271 T CB 1.380 70.119 68.868 -0.215 0.000 0.948 271 T HN 0.128 nan 8.240 nan 0.000 0.438 272 L N 2.827 123.927 121.223 -0.204 0.000 2.346 272 L HA 0.712 5.051 4.340 -0.001 0.000 0.274 272 L C 0.204 177.075 176.870 0.002 0.000 1.007 272 L CA -0.635 54.162 54.840 -0.071 0.000 0.818 272 L CB 1.762 43.797 42.059 -0.041 0.000 1.284 272 L HN 0.422 nan 8.230 nan 0.000 0.424 273 R N 1.181 121.736 120.500 0.092 0.000 2.795 273 R HA 0.281 4.620 4.340 -0.001 0.000 0.275 273 R C -1.359 175.099 176.300 0.262 0.000 0.981 273 R CA -0.743 55.476 56.100 0.198 0.000 0.917 273 R CB 1.720 32.104 30.300 0.140 0.000 1.202 273 R HN 0.769 nan 8.270 nan 0.000 0.469 274 W N 3.492 124.887 121.300 0.158 0.000 2.264 274 W HA 0.140 4.798 4.660 -0.002 0.000 0.331 274 W C -0.452 176.111 176.519 0.073 0.000 1.364 274 W CA 0.548 57.969 57.345 0.127 0.000 1.253 274 W CB 0.427 29.970 29.460 0.138 0.000 1.215 274 W HN 0.827 nan 8.180 nan 0.000 0.561 275 E N 0.000 119.726 120.200 -0.790 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 55.971 56.400 -0.715 0.000 0.976 275 E CB 0.000 29.445 29.700 -0.424 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440