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 3i6g_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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.788 174.900 -0.186 0.000 0.946 1 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 2 S N 0.203 115.760 115.700 -0.238 0.000 2.585 2 S HA 0.621 5.089 4.470 -0.003 0.000 0.273 2 S C -0.502 173.774 174.600 -0.539 0.000 1.339 2 S CA -0.241 57.815 58.200 -0.240 0.000 1.028 2 S CB 0.370 63.492 63.200 -0.129 0.000 0.906 2 S HN 0.501 nan 8.310 nan 0.000 0.528 3 H N -0.014 119.024 119.070 -0.055 0.000 2.946 3 H HA 0.623 5.177 4.556 -0.004 0.000 0.365 3 H C -0.662 174.631 175.328 -0.058 0.000 1.197 3 H CA -0.688 55.307 56.048 -0.089 0.000 1.131 3 H CB 1.910 31.538 29.762 -0.222 0.000 1.849 3 H HN 0.690 nan 8.280 nan 0.000 0.555 4 S N 0.833 116.600 115.700 0.112 0.000 2.564 4 S HA 0.574 5.042 4.470 -0.003 0.000 0.274 4 S C -0.717 173.955 174.600 0.121 0.000 1.124 4 S CA -0.966 57.294 58.200 0.100 0.000 0.869 4 S CB 2.649 65.894 63.200 0.076 0.000 1.105 4 S HN 0.590 nan 8.310 nan 0.000 0.472 5 M N 2.584 122.270 119.600 0.143 0.000 2.311 5 M HA 0.606 5.084 4.480 -0.003 0.000 0.325 5 M C -1.429 174.941 176.300 0.116 0.000 1.061 5 M CA -0.395 55.004 55.300 0.164 0.000 0.957 5 M CB 1.333 34.066 32.600 0.221 0.000 1.646 5 M HN 0.758 nan 8.290 nan 0.000 0.434 6 R N 3.772 124.283 120.500 0.019 0.000 2.621 6 R HA 0.434 4.772 4.340 -0.003 0.000 0.284 6 R C -2.091 173.943 176.300 -0.443 0.000 0.998 6 R CA -0.594 55.387 56.100 -0.199 0.000 0.895 6 R CB 1.998 32.155 30.300 -0.238 0.000 1.195 6 R HN 0.678 nan 8.270 nan 0.000 0.450 7 Y N 1.673 121.669 120.300 -0.508 0.000 2.377 7 Y HA 0.487 5.035 4.550 -0.004 0.000 0.339 7 Y C -0.292 175.001 175.900 -1.011 0.000 1.011 7 Y CA -0.588 57.105 58.100 -0.678 0.000 1.093 7 Y CB 1.489 39.522 38.460 -0.712 0.000 1.201 7 Y HN 0.378 nan 8.280 nan 0.000 0.455 8 F N 3.685 123.334 119.950 -0.501 0.000 2.493 8 F HA 0.594 5.119 4.527 -0.003 0.000 0.329 8 F C -1.105 174.300 175.800 -0.658 0.000 1.126 8 F CA -1.033 56.737 58.000 -0.384 0.000 0.937 8 F CB 1.139 40.041 39.000 -0.165 0.000 1.146 8 F HN 0.205 nan 8.300 nan 0.000 0.442 9 F N 0.695 120.668 119.950 0.037 0.000 2.507 9 F HA 0.637 5.161 4.527 -0.004 0.000 0.325 9 F C -0.118 175.610 175.800 -0.120 0.000 1.116 9 F CA -0.861 57.086 58.000 -0.088 0.000 0.930 9 F CB 2.337 41.373 39.000 0.060 0.000 1.146 9 F HN 0.229 nan 8.300 nan 0.000 0.447 10 T N 1.397 115.915 114.554 -0.060 0.000 2.841 10 T HA 0.449 4.797 4.350 -0.003 0.000 0.285 10 T C -0.899 173.834 174.700 0.056 0.000 0.991 10 T CA -0.769 61.325 62.100 -0.009 0.000 0.966 10 T CB 1.645 70.494 68.868 -0.031 0.000 0.962 10 T HN 0.506 nan 8.240 nan 0.000 0.438 11 S N 2.354 118.152 115.700 0.164 0.000 2.519 11 S HA 0.699 5.167 4.470 -0.003 0.000 0.309 11 S C -0.863 173.847 174.600 0.183 0.000 1.100 11 S CA -0.535 57.831 58.200 0.277 0.000 1.059 11 S CB 0.636 64.071 63.200 0.392 0.000 1.008 11 S HN 0.498 nan 8.310 nan 0.000 0.478 12 V N 4.880 124.891 119.914 0.162 0.000 2.443 12 V HA 0.445 4.563 4.120 -0.003 0.000 0.293 12 V C 0.242 176.406 176.094 0.117 0.000 1.021 12 V CA -0.940 61.429 62.300 0.115 0.000 0.848 12 V CB 1.502 33.366 31.823 0.069 0.000 0.998 12 V HN 0.982 nan 8.190 nan 0.000 0.424 13 S N 5.253 121.028 115.700 0.125 0.000 2.568 13 S HA 0.415 4.883 4.470 -0.003 0.000 0.282 13 S C 0.046 174.693 174.600 0.078 0.000 1.338 13 S CA -0.446 57.823 58.200 0.115 0.000 1.045 13 S CB 0.513 63.803 63.200 0.150 0.000 0.873 13 S HN 0.713 nan 8.310 nan 0.000 0.516 14 R N 1.994 122.535 120.500 0.069 0.000 2.494 14 R HA 0.311 4.649 4.340 -0.003 0.000 0.284 14 R C -2.984 173.342 176.300 0.044 0.000 1.525 14 R CA -1.837 54.291 56.100 0.047 0.000 1.460 14 R CB 0.989 31.316 30.300 0.044 0.000 1.134 14 R HN 0.470 nan 8.270 nan 0.000 0.592 15 P HA -0.069 nan 4.420 nan 0.000 0.258 15 P C 0.858 178.176 177.300 0.030 0.000 1.172 15 P CA 1.104 64.229 63.100 0.041 0.000 0.762 15 P CB 0.617 32.339 31.700 0.037 0.000 0.764 16 G N 3.520 112.338 108.800 0.030 0.000 2.180 16 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.263 16 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.263 16 G C 0.687 175.600 174.900 0.022 0.000 0.989 16 G CA 0.076 45.190 45.100 0.024 0.000 0.692 16 G HN 0.597 nan 8.290 nan 0.000 0.526 17 R N -0.641 119.874 120.500 0.025 0.000 2.642 17 R HA 0.478 4.816 4.340 -0.003 0.000 0.435 17 R C 1.346 177.663 176.300 0.029 0.000 1.046 17 R CA 0.434 56.548 56.100 0.024 0.000 1.103 17 R CB 0.580 30.893 30.300 0.021 0.000 1.425 17 R HN 1.354 nan 8.270 nan 0.000 0.586 18 G N 1.137 109.956 108.800 0.031 0.000 2.499 18 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.232 18 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.232 18 G C -0.681 174.246 174.900 0.044 0.000 1.251 18 G CA -0.705 44.415 45.100 0.034 0.000 0.917 18 G HN 0.174 nan 8.290 nan 0.000 0.580 19 E N 1.785 122.015 120.200 0.049 0.000 2.390 19 E HA 0.392 4.739 4.350 -0.003 0.000 0.261 19 E C -1.983 174.666 176.600 0.082 0.000 1.076 19 E CA -1.143 55.294 56.400 0.062 0.000 0.905 19 E CB 0.250 29.987 29.700 0.062 0.000 0.984 19 E HN 0.286 nan 8.360 nan 0.000 0.427 20 P HA 0.058 nan 4.420 nan 0.000 0.269 20 P C -0.183 177.215 177.300 0.164 0.000 1.215 20 P CA -0.166 63.013 63.100 0.131 0.000 0.780 20 P CB 0.442 32.236 31.700 0.157 0.000 0.898 21 R N 2.316 122.909 120.500 0.155 0.000 2.389 21 R HA 0.375 4.713 4.340 -0.003 0.000 0.295 21 R C -1.409 175.056 176.300 0.275 0.000 1.075 21 R CA 0.127 56.329 56.100 0.170 0.000 1.005 21 R CB -0.645 29.715 30.300 0.099 0.000 0.987 21 R HN 0.390 nan 8.270 nan 0.000 0.452 22 F N 6.146 126.190 119.950 0.158 0.000 2.499 22 F HA 0.531 5.056 4.527 -0.004 0.000 0.333 22 F C -1.261 174.690 175.800 0.252 0.000 1.138 22 F CA -0.955 57.176 58.000 0.219 0.000 0.945 22 F CB 0.987 40.148 39.000 0.268 0.000 1.181 22 F HN 0.423 nan 8.300 nan 0.000 0.435 23 I N 5.701 126.023 120.570 -0.413 0.000 2.436 23 I HA 0.714 4.882 4.170 -0.003 0.000 0.289 23 I C -0.719 175.075 176.117 -0.540 0.000 1.010 23 I CA -0.862 60.245 61.300 -0.322 0.000 1.098 23 I CB 1.873 39.781 38.000 -0.154 0.000 1.266 23 I HN 0.734 nan 8.210 nan 0.000 0.434 24 A N 6.284 128.903 122.820 -0.335 0.000 2.371 24 A HA 0.885 5.203 4.320 -0.003 0.000 0.311 24 A C -0.862 176.596 177.584 -0.210 0.000 1.068 24 A CA -0.577 51.262 52.037 -0.330 0.000 0.744 24 A CB 1.762 20.684 19.000 -0.130 0.000 1.239 24 A HN 0.601 nan 8.150 nan 0.000 0.435 25 V N -0.427 119.338 119.914 -0.249 0.000 2.925 25 V HA 0.990 5.108 4.120 -0.003 0.000 0.311 25 V C 0.032 176.019 176.094 -0.177 0.000 1.104 25 V CA -0.125 62.054 62.300 -0.201 0.000 0.954 25 V CB 1.546 33.277 31.823 -0.154 0.000 1.022 25 V HN 1.518 nan 8.190 nan 0.000 0.427 26 G N 1.912 110.454 108.800 -0.430 0.000 2.461 26 G HA2 0.696 4.654 3.960 -0.003 0.000 0.323 26 G HA3 0.696 4.654 3.960 -0.003 0.000 0.323 26 G C -1.897 172.686 174.900 -0.528 0.000 1.229 26 G CA -0.644 44.052 45.100 -0.673 0.000 0.941 26 G HN 0.705 nan 8.290 nan 0.000 0.477 27 Y N 0.549 120.869 120.300 0.033 0.000 2.446 27 Y HA 0.504 5.052 4.550 -0.004 0.000 0.345 27 Y C -0.044 176.090 175.900 0.390 0.000 0.984 27 Y CA -0.748 57.538 58.100 0.310 0.000 1.058 27 Y CB 2.909 41.533 38.460 0.272 0.000 1.220 27 Y HN 0.352 nan 8.280 nan 0.000 0.455 28 V N 4.486 124.726 119.914 0.544 0.000 2.384 28 V HA 0.263 4.380 4.120 -0.003 0.000 0.287 28 V C -0.227 176.065 176.094 0.331 0.000 1.020 28 V CA -0.678 61.798 62.300 0.294 0.000 0.850 28 V CB 0.829 32.700 31.823 0.080 0.000 0.987 28 V HN 0.981 nan 8.190 nan 0.000 0.436 29 D N 3.414 123.964 120.400 0.251 0.000 3.771 29 D HA -0.237 4.401 4.640 -0.003 0.000 0.145 29 D C 0.479 176.923 176.300 0.240 0.000 0.892 29 D CA 1.789 55.916 54.000 0.212 0.000 1.080 29 D CB -0.323 40.636 40.800 0.264 0.000 0.498 29 D HN 0.712 nan 8.370 nan 0.000 0.499 30 D N 0.691 121.261 120.400 0.284 0.000 2.615 30 D HA 0.185 4.823 4.640 -0.003 0.000 0.236 30 D C -0.401 176.311 176.300 0.687 0.000 1.233 30 D CA 0.327 54.530 54.000 0.338 0.000 0.829 30 D CB 0.231 41.103 40.800 0.120 0.000 1.024 30 D HN 0.035 nan 8.370 nan 0.000 0.490 31 T N 0.902 115.875 114.554 0.698 0.000 2.833 31 T HA 0.162 4.510 4.350 -0.003 0.000 0.297 31 T C 0.006 174.968 174.700 0.438 0.000 1.015 31 T CA -0.558 61.885 62.100 0.570 0.000 0.963 31 T CB 2.432 71.602 68.868 0.505 0.000 0.955 31 T HN 0.002 nan 8.240 nan 0.000 0.449 32 Q N 2.603 122.430 119.800 0.044 0.000 2.352 32 Q HA 0.279 4.617 4.340 -0.003 0.000 0.260 32 Q C -0.179 175.735 176.000 -0.144 0.000 0.976 32 Q CA -0.040 55.451 55.803 -0.520 0.000 0.881 32 Q CB 0.344 28.638 28.738 -0.740 0.000 1.235 32 Q HN 0.815 nan 8.270 nan 0.000 0.419 33 F N 2.002 121.737 119.950 -0.358 0.000 2.876 33 F HA 0.317 4.842 4.527 -0.003 0.000 0.344 33 F C -0.595 175.033 175.800 -0.286 0.000 1.029 33 F CA -0.337 57.398 58.000 -0.441 0.000 1.154 33 F CB 0.300 38.894 39.000 -0.678 0.000 1.040 33 F HN 0.214 nan 8.300 nan 0.000 0.576 34 V N 0.540 119.992 119.914 -0.771 0.000 3.159 34 V HA 0.930 5.048 4.120 -0.003 0.000 0.308 34 V C -1.190 174.718 176.094 -0.310 0.000 1.190 34 V CA -1.222 60.834 62.300 -0.406 0.000 1.037 34 V CB 2.024 33.644 31.823 -0.338 0.000 1.060 34 V HN 0.546 nan 8.190 nan 0.000 0.437 35 R N 1.442 121.864 120.500 -0.130 0.000 2.643 35 R HA 0.816 5.154 4.340 -0.003 0.000 0.269 35 R C -1.913 174.420 176.300 0.056 0.000 1.037 35 R CA -0.571 55.477 56.100 -0.087 0.000 0.894 35 R CB 1.551 31.773 30.300 -0.130 0.000 1.238 35 R HN 0.985 nan 8.270 nan 0.000 0.459 36 F N 1.685 121.594 119.950 -0.068 0.000 2.539 36 F HA 0.519 5.044 4.527 -0.003 0.000 0.318 36 F C -1.460 174.333 175.800 -0.012 0.000 1.135 36 F CA -0.594 57.409 58.000 0.005 0.000 0.915 36 F CB 2.173 41.236 39.000 0.107 0.000 1.176 36 F HN 0.710 nan 8.300 nan 0.000 0.440 37 D N 2.983 123.091 120.400 -0.485 0.000 2.593 37 D HA 0.182 4.820 4.640 -0.003 0.000 0.251 37 D C 0.652 176.688 176.300 -0.440 0.000 1.140 37 D CA -0.102 53.730 54.000 -0.280 0.000 0.855 37 D CB 2.211 42.894 40.800 -0.194 0.000 1.267 37 D HN 0.559 nan 8.370 nan 0.000 0.532 38 S N 2.506 118.182 115.700 -0.040 0.000 2.442 38 S HA -0.168 4.300 4.470 -0.003 0.000 0.236 38 S C 0.842 175.427 174.600 -0.025 0.000 1.007 38 S CA 0.881 59.133 58.200 0.086 0.000 0.965 38 S CB 0.069 63.470 63.200 0.335 0.000 0.773 38 S HN 0.394 nan 8.310 nan 0.000 0.504 39 D N 1.750 122.119 120.400 -0.051 0.000 2.339 39 D HA 0.490 5.128 4.640 -0.003 0.000 0.217 39 D C 0.794 177.042 176.300 -0.088 0.000 1.050 39 D CA 0.440 54.413 54.000 -0.045 0.000 0.856 39 D CB 0.274 41.061 40.800 -0.022 0.000 0.922 39 D HN 0.593 nan 8.370 nan 0.000 0.518 40 A N 0.238 122.964 122.820 -0.157 0.000 2.259 40 A HA 0.638 4.956 4.320 -0.003 0.000 0.278 40 A C 1.465 178.963 177.584 -0.143 0.000 1.107 40 A CA 0.226 52.166 52.037 -0.162 0.000 0.828 40 A CB 0.598 19.466 19.000 -0.220 0.000 1.111 40 A HN 0.112 nan 8.150 nan 0.000 0.498 41 A N -0.247 122.502 122.820 -0.118 0.000 1.903 41 A HA 0.063 4.381 4.320 -0.003 0.000 0.213 41 A C 2.363 179.898 177.584 -0.081 0.000 1.185 41 A CA 1.871 53.857 52.037 -0.084 0.000 0.628 41 A CB -1.127 17.832 19.000 -0.068 0.000 0.830 41 A HN 1.580 nan 8.150 nan 0.000 0.446 42 S N -1.485 114.153 115.700 -0.104 0.000 2.399 42 S HA -0.184 4.284 4.470 -0.003 0.000 0.231 42 S C 0.882 175.460 174.600 -0.036 0.000 1.022 42 S CA 1.259 59.414 58.200 -0.074 0.000 0.983 42 S CB -0.333 62.813 63.200 -0.090 0.000 0.803 42 S HN 0.509 nan 8.310 nan 0.000 0.480 43 Q N 0.263 120.011 119.800 -0.087 0.000 2.461 43 Q HA -0.152 4.186 4.340 -0.003 0.000 0.273 43 Q C -0.394 175.765 176.000 0.265 0.000 1.163 43 Q CA 1.102 56.928 55.803 0.039 0.000 0.929 43 Q CB -1.659 27.143 28.738 0.108 0.000 1.334 43 Q HN 0.772 nan 8.270 nan 0.000 0.499 44 R N -0.844 119.758 120.500 0.169 0.000 2.867 44 R HA 0.615 4.953 4.340 -0.003 0.000 0.268 44 R C -0.031 176.478 176.300 0.348 0.000 1.014 44 R CA -1.257 55.009 56.100 0.275 0.000 0.946 44 R CB 0.869 31.241 30.300 0.120 0.000 1.208 44 R HN 0.083 nan 8.270 nan 0.000 0.477 45 M N 1.656 121.481 119.600 0.375 0.000 2.228 45 M HA 0.101 4.579 4.480 -0.003 0.000 0.351 45 M C -0.872 175.557 176.300 0.216 0.000 1.233 45 M CA 1.093 56.602 55.300 0.349 0.000 1.129 45 M CB 0.486 33.284 32.600 0.330 0.000 1.604 45 M HN 0.390 nan 8.290 nan 0.000 0.457 46 E N 6.177 126.436 120.200 0.098 0.000 2.266 46 E HA 0.503 4.851 4.350 -0.003 0.000 0.268 46 E C -2.581 173.961 176.600 -0.096 0.000 0.879 46 E CA -2.147 54.167 56.400 -0.143 0.000 0.762 46 E CB 1.393 31.002 29.700 -0.153 0.000 1.199 46 E HN 0.475 nan 8.360 nan 0.000 0.422 47 P HA 0.124 nan 4.420 nan 0.000 0.271 47 P C -0.189 177.033 177.300 -0.130 0.000 1.218 47 P CA -0.287 62.778 63.100 -0.059 0.000 0.780 47 P CB 0.990 32.584 31.700 -0.176 0.000 0.901 48 R N 0.461 120.869 120.500 -0.152 0.000 2.538 48 R HA 0.486 4.824 4.340 -0.003 0.000 0.372 48 R C -0.202 175.960 176.300 -0.231 0.000 0.950 48 R CA -0.270 55.718 56.100 -0.187 0.000 1.168 48 R CB 0.683 30.860 30.300 -0.204 0.000 1.542 48 R HN 0.592 nan 8.270 nan 0.000 0.536 49 A N 0.519 123.129 122.820 -0.351 0.000 2.486 49 A HA 0.638 4.956 4.320 -0.003 0.000 0.300 49 A C -2.275 175.006 177.584 -0.506 0.000 1.048 49 A CA -1.221 50.500 52.037 -0.526 0.000 0.696 49 A CB 1.893 20.255 19.000 -1.064 0.000 1.278 49 A HN -0.189 nan 8.150 nan 0.000 0.405 50 P HA -0.153 nan 4.420 nan 0.000 0.216 50 P C 1.342 178.604 177.300 -0.063 0.000 1.153 50 P CA 1.779 64.814 63.100 -0.108 0.000 0.858 50 P CB -0.073 31.640 31.700 0.023 0.000 0.789 51 W N -1.480 119.837 121.300 0.029 0.000 2.595 51 W HA 0.089 4.747 4.660 -0.003 0.000 0.257 51 W C 1.227 177.762 176.519 0.026 0.000 1.267 51 W CA 0.011 57.369 57.345 0.022 0.000 1.300 51 W CB -1.338 28.120 29.460 -0.003 0.000 1.120 51 W HN -0.070 nan 8.180 nan 0.000 0.618 52 I N 1.515 121.953 120.570 -0.220 0.000 3.427 52 I HA -0.033 4.135 4.170 -0.003 0.000 0.288 52 I C 2.193 178.418 176.117 0.180 0.000 1.249 52 I CA 0.871 62.119 61.300 -0.087 0.000 1.421 52 I CB -0.303 37.556 38.000 -0.235 0.000 1.086 52 I HN -0.139 nan 8.210 nan 0.000 0.448 53 E N 0.274 120.562 120.200 0.147 0.000 2.204 53 E HA -0.277 4.071 4.350 -0.003 0.000 0.195 53 E C 1.900 178.657 176.600 0.261 0.000 0.990 53 E CA 1.225 57.757 56.400 0.220 0.000 0.821 53 E CB -0.113 29.624 29.700 0.063 0.000 0.750 53 E HN 0.682 nan 8.360 nan 0.000 0.477 54 Q N 0.998 120.910 119.800 0.186 0.000 2.369 54 Q HA -0.058 4.280 4.340 -0.003 0.000 0.206 54 Q C 0.129 176.228 176.000 0.165 0.000 0.963 54 Q CA 0.558 56.457 55.803 0.160 0.000 0.894 54 Q CB -0.021 28.794 28.738 0.129 0.000 0.965 54 Q HN 0.056 nan 8.270 nan 0.000 0.475 55 E N 1.900 122.176 120.200 0.127 0.000 2.452 55 E HA 0.108 4.456 4.350 -0.003 0.000 0.261 55 E C 0.277 177.017 176.600 0.232 0.000 0.987 55 E CA 0.704 57.096 56.400 -0.013 0.000 0.926 55 E CB 0.584 29.884 29.700 -0.666 0.000 0.934 55 E HN 0.378 nan 8.360 nan 0.000 0.452 56 G N 2.920 111.840 108.800 0.201 0.000 2.621 56 G HA2 0.150 4.108 3.960 -0.003 0.000 0.271 56 G HA3 0.150 4.108 3.960 -0.003 0.000 0.271 56 G C -1.378 173.747 174.900 0.375 0.000 1.236 56 G CA -0.876 44.386 45.100 0.270 0.000 0.958 56 G HN 0.305 nan 8.290 nan 0.000 0.512 57 P HA -0.123 nan 4.420 nan 0.000 0.218 57 P C 1.251 178.712 177.300 0.268 0.000 1.148 57 P CA 1.103 64.399 63.100 0.328 0.000 0.822 57 P CB 0.233 32.056 31.700 0.206 0.000 0.784 58 E N -0.661 119.665 120.200 0.211 0.000 2.085 58 E HA -0.215 4.133 4.350 -0.003 0.000 0.194 58 E C 2.172 178.869 176.600 0.163 0.000 0.994 58 E CA 1.108 57.609 56.400 0.168 0.000 0.801 58 E CB -1.194 28.598 29.700 0.154 0.000 0.743 58 E HN 0.404 nan 8.360 nan 0.000 0.453 59 Y N 0.166 120.486 120.300 0.034 0.000 2.089 59 Y HA -0.235 4.312 4.550 -0.004 0.000 0.282 59 Y C 2.141 177.947 175.900 -0.157 0.000 1.139 59 Y CA 1.819 59.852 58.100 -0.111 0.000 1.123 59 Y CB -0.667 37.605 38.460 -0.312 0.000 0.980 59 Y HN -0.020 nan 8.280 nan 0.000 0.493 60 W N 0.918 122.321 121.300 0.172 0.000 2.358 60 W HA -0.173 4.486 4.660 -0.003 0.000 0.303 60 W C 2.164 178.673 176.519 -0.018 0.000 1.208 60 W CA 1.060 58.437 57.345 0.053 0.000 1.274 60 W CB -0.468 29.079 29.460 0.145 0.000 1.138 60 W HN 0.088 nan 8.180 nan 0.000 0.515 61 D N -0.361 120.171 120.400 0.219 0.000 2.104 61 D HA -0.153 4.485 4.640 -0.003 0.000 0.194 61 D C 2.386 178.710 176.300 0.040 0.000 0.994 61 D CA 1.921 55.996 54.000 0.125 0.000 0.830 61 D CB -1.148 39.721 40.800 0.114 0.000 0.959 61 D HN 0.220 nan 8.370 nan 0.000 0.452 62 G N 0.873 109.662 108.800 -0.019 0.000 2.421 62 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.216 62 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.216 62 G C 1.515 176.333 174.900 -0.138 0.000 1.171 62 G CA 0.492 45.551 45.100 -0.067 0.000 0.775 62 G HN 0.146 nan 8.290 nan 0.000 0.543 63 E N 0.458 120.495 120.200 -0.271 0.000 2.150 63 E HA -0.067 4.281 4.350 -0.003 0.000 0.193 63 E C 2.725 179.258 176.600 -0.111 0.000 0.985 63 E CA 1.117 57.351 56.400 -0.277 0.000 0.814 63 E CB -0.730 28.706 29.700 -0.441 0.000 0.752 63 E HN 0.316 nan 8.360 nan 0.000 0.466 64 T N 1.183 115.731 114.554 -0.011 0.000 2.737 64 T HA -0.107 4.241 4.350 -0.003 0.000 0.265 64 T C 1.993 176.671 174.700 -0.036 0.000 1.038 64 T CA 1.270 63.395 62.100 0.040 0.000 1.144 64 T CB -0.055 68.887 68.868 0.124 0.000 0.866 64 T HN 0.110 nan 8.240 nan 0.000 0.434 65 R N 0.936 121.418 120.500 -0.030 0.000 2.075 65 R HA 0.036 4.374 4.340 -0.003 0.000 0.232 65 R C 2.576 178.836 176.300 -0.066 0.000 1.126 65 R CA 1.177 57.252 56.100 -0.042 0.000 0.963 65 R CB -0.098 30.189 30.300 -0.020 0.000 0.858 65 R HN 0.332 nan 8.270 nan 0.000 0.435 66 K N 0.080 120.440 120.400 -0.066 0.000 2.057 66 K HA -0.105 4.213 4.320 -0.003 0.000 0.207 66 K C 2.066 178.650 176.600 -0.028 0.000 1.049 66 K CA 1.289 57.560 56.287 -0.027 0.000 0.931 66 K CB -0.318 32.149 32.500 -0.056 0.000 0.714 66 K HN 0.028 nan 8.250 nan 0.000 0.440 67 V N 1.844 121.648 119.914 -0.184 0.000 2.515 67 V HA -0.220 3.898 4.120 -0.003 0.000 0.250 67 V C 1.792 177.675 176.094 -0.352 0.000 1.058 67 V CA 1.685 63.833 62.300 -0.253 0.000 1.064 67 V CB -0.199 31.470 31.823 -0.256 0.000 0.675 67 V HN 0.260 nan 8.190 nan 0.000 0.461 68 K N 0.030 120.216 120.400 -0.357 0.000 2.057 68 K HA -0.042 4.276 4.320 -0.003 0.000 0.206 68 K C 2.242 178.677 176.600 -0.276 0.000 1.050 68 K CA 1.352 57.429 56.287 -0.351 0.000 0.935 68 K CB -0.386 31.992 32.500 -0.203 0.000 0.715 68 K HN 0.525 nan 8.250 nan 0.000 0.439 69 A N 0.961 123.677 122.820 -0.173 0.000 1.972 69 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 69 A C 1.639 179.056 177.584 -0.279 0.000 1.169 69 A CA 1.481 53.410 52.037 -0.181 0.000 0.635 69 A CB -0.632 18.292 19.000 -0.126 0.000 0.810 69 A HN 0.270 nan 8.150 nan 0.000 0.446 70 H N -0.847 117.989 119.070 -0.391 0.000 2.326 70 H HA -0.064 4.489 4.556 -0.004 0.000 0.301 70 H C 2.667 177.554 175.328 -0.736 0.000 1.081 70 H CA 1.632 57.379 56.048 -0.500 0.000 1.334 70 H CB -0.259 29.328 29.762 -0.293 0.000 1.385 70 H HN 0.510 nan 8.280 nan 0.000 0.504 71 S N -0.041 115.142 115.700 -0.861 0.000 2.353 71 S HA -0.283 4.185 4.470 -0.003 0.000 0.222 71 S C 2.244 176.510 174.600 -0.557 0.000 1.035 71 S CA 1.818 59.261 58.200 -1.261 0.000 1.025 71 S CB -0.188 62.364 63.200 -1.079 0.000 0.902 71 S HN 0.400 nan 8.310 nan 0.000 0.440 72 Q N 0.666 120.230 119.800 -0.393 0.000 2.096 72 Q HA -0.081 4.256 4.340 -0.003 0.000 0.204 72 Q C 2.092 177.950 176.000 -0.237 0.000 0.982 72 Q CA 2.571 58.228 55.803 -0.244 0.000 0.850 72 Q CB -1.266 27.357 28.738 -0.192 0.000 0.901 72 Q HN 0.590 nan 8.270 nan 0.000 0.422 73 T N -0.447 113.899 114.554 -0.348 0.000 2.746 73 T HA -0.152 4.196 4.350 -0.003 0.000 0.267 73 T C 1.186 175.743 174.700 -0.239 0.000 1.039 73 T CA 1.787 63.683 62.100 -0.339 0.000 1.142 73 T CB -0.368 68.201 68.868 -0.499 0.000 0.866 73 T HN 0.590 nan 8.240 nan 0.000 0.444 74 H N -0.085 118.947 119.070 -0.063 0.000 2.502 74 H HA 0.198 4.752 4.556 -0.004 0.000 0.283 74 H C 2.493 177.832 175.328 0.018 0.000 1.015 74 H CA 0.589 56.655 56.048 0.030 0.000 1.298 74 H CB 0.124 29.962 29.762 0.125 0.000 1.411 74 H HN 0.139 nan 8.280 nan 0.000 0.556 75 R N 0.856 121.385 120.500 0.049 0.000 2.081 75 R HA -0.122 4.216 4.340 -0.003 0.000 0.235 75 R C 1.750 178.057 176.300 0.011 0.000 1.131 75 R CA 1.287 57.407 56.100 0.034 0.000 0.960 75 R CB -0.215 30.076 30.300 -0.014 0.000 0.856 75 R HN 0.153 nan 8.270 nan 0.000 0.436 76 V N 1.361 121.261 119.914 -0.024 0.000 2.379 76 V HA -0.198 3.920 4.120 -0.003 0.000 0.245 76 V C 1.603 177.663 176.094 -0.058 0.000 1.044 76 V CA 1.945 64.219 62.300 -0.043 0.000 1.036 76 V CB -0.433 31.354 31.823 -0.060 0.000 0.664 76 V HN 0.366 nan 8.190 nan 0.000 0.453 77 D N 0.272 120.657 120.400 -0.025 0.000 2.123 77 D HA -0.165 4.473 4.640 -0.003 0.000 0.196 77 D C 2.129 178.349 176.300 -0.133 0.000 0.992 77 D CA 1.251 55.212 54.000 -0.065 0.000 0.833 77 D CB -0.299 40.555 40.800 0.091 0.000 0.954 77 D HN 0.333 nan 8.370 nan 0.000 0.455 78 L N 0.450 121.659 121.223 -0.022 0.000 2.042 78 L HA -0.129 4.209 4.340 -0.003 0.000 0.210 78 L C 2.569 179.398 176.870 -0.067 0.000 1.076 78 L CA 1.560 56.401 54.840 0.002 0.000 0.749 78 L CB -0.648 41.471 42.059 0.100 0.000 0.893 78 L HN 0.103 nan 8.230 nan 0.000 0.432 79 G N -1.227 107.531 108.800 -0.070 0.000 2.402 79 G HA2 -0.204 3.753 3.960 -0.003 0.000 0.216 79 G HA3 -0.204 3.753 3.960 -0.003 0.000 0.216 79 G C 1.567 176.365 174.900 -0.170 0.000 1.162 79 G CA 1.122 46.172 45.100 -0.083 0.000 0.777 79 G HN 0.287 nan 8.290 nan 0.000 0.539 80 T N 1.514 115.911 114.554 -0.262 0.000 2.708 80 T HA -0.060 4.288 4.350 -0.003 0.000 0.266 80 T C 2.418 176.680 174.700 -0.731 0.000 1.037 80 T CA 1.000 62.816 62.100 -0.473 0.000 1.146 80 T CB -0.214 68.327 68.868 -0.545 0.000 0.865 80 T HN 0.142 nan 8.240 nan 0.000 0.435 81 L N 0.336 121.164 121.223 -0.658 0.000 2.093 81 L HA 0.019 4.356 4.340 -0.003 0.000 0.208 81 L C 2.831 179.542 176.870 -0.265 0.000 1.085 81 L CA 1.064 55.500 54.840 -0.673 0.000 0.755 81 L CB -0.452 40.951 42.059 -1.094 0.000 0.904 81 L HN 0.135 nan 8.230 nan 0.000 0.435 82 R N 0.292 120.679 120.500 -0.187 0.000 2.096 82 R HA -0.143 4.195 4.340 -0.003 0.000 0.235 82 R C 2.198 178.497 176.300 -0.002 0.000 1.127 82 R CA 1.475 57.538 56.100 -0.060 0.000 0.968 82 R CB -0.369 29.899 30.300 -0.053 0.000 0.861 82 R HN 0.386 nan 8.270 nan 0.000 0.440 83 G N -0.438 108.335 108.800 -0.045 0.000 2.394 83 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.214 83 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.214 83 G C 0.912 175.870 174.900 0.097 0.000 1.176 83 G CA 0.350 45.463 45.100 0.021 0.000 0.786 83 G HN 0.260 nan 8.290 nan 0.000 0.533 84 Y N 0.188 120.383 120.300 -0.174 0.000 2.139 84 Y HA -0.133 4.415 4.550 -0.004 0.000 0.282 84 Y C 2.076 177.752 175.900 -0.374 0.000 1.179 84 Y CA 0.476 58.382 58.100 -0.323 0.000 1.161 84 Y CB -0.729 37.433 38.460 -0.496 0.000 0.970 84 Y HN 0.341 nan 8.280 nan 0.000 0.511 85 Y N -0.778 119.596 120.300 0.122 0.000 2.485 85 Y HA 0.164 4.712 4.550 -0.004 0.000 0.260 85 Y C 0.939 176.873 175.900 0.057 0.000 1.173 85 Y CA -0.403 57.750 58.100 0.089 0.000 1.252 85 Y CB -0.449 38.081 38.460 0.116 0.000 1.123 85 Y HN 0.041 nan 8.280 nan 0.000 0.524 86 N N 1.721 120.506 118.700 0.141 0.000 2.714 86 N HA -0.246 4.491 4.740 -0.003 0.000 0.252 86 N C -0.747 174.824 175.510 0.102 0.000 1.014 86 N CA 0.565 53.672 53.050 0.095 0.000 0.735 86 N CB -0.761 37.770 38.487 0.074 0.000 0.924 86 N HN 0.501 nan 8.380 nan 0.000 0.540 87 Q N -0.293 119.567 119.800 0.100 0.000 2.260 87 Q HA 0.423 4.761 4.340 -0.003 0.000 0.238 87 Q C 0.606 176.657 176.000 0.084 0.000 0.948 87 Q CA -0.294 55.563 55.803 0.090 0.000 0.895 87 Q CB 0.953 29.706 28.738 0.025 0.000 1.218 87 Q HN 0.537 nan 8.270 nan 0.000 0.470 88 S N 0.198 115.962 115.700 0.108 0.000 2.624 88 S HA 0.084 4.552 4.470 -0.003 0.000 0.263 88 S C 0.431 175.096 174.600 0.109 0.000 1.287 88 S CA -0.573 57.681 58.200 0.092 0.000 0.990 88 S CB 0.754 64.002 63.200 0.080 0.000 0.950 88 S HN 0.657 nan 8.310 nan 0.000 0.561 89 E N 0.355 120.604 120.200 0.081 0.000 2.481 89 E HA 0.069 4.416 4.350 -0.003 0.000 0.195 89 E C 1.938 178.586 176.600 0.080 0.000 1.047 89 E CA 0.502 56.951 56.400 0.081 0.000 0.867 89 E CB -0.275 29.458 29.700 0.056 0.000 0.858 89 E HN 0.749 nan 8.360 nan 0.000 0.513 90 A N 1.745 124.609 122.820 0.074 0.000 1.930 90 A HA 0.025 4.343 4.320 -0.003 0.000 0.217 90 A C 1.552 179.159 177.584 0.039 0.000 1.175 90 A CA 1.164 53.231 52.037 0.050 0.000 0.627 90 A CB -0.439 18.584 19.000 0.039 0.000 0.815 90 A HN 0.247 nan 8.150 nan 0.000 0.443 91 G N -0.795 108.040 108.800 0.059 0.000 2.425 91 G HA2 0.432 4.390 3.960 -0.003 0.000 0.302 91 G HA3 0.432 4.390 3.960 -0.003 0.000 0.302 91 G C -0.167 174.684 174.900 -0.082 0.000 1.159 91 G CA 0.343 45.415 45.100 -0.048 0.000 0.865 91 G HN 0.279 nan 8.290 nan 0.000 0.515 92 S N 0.323 115.908 115.700 -0.191 0.000 2.537 92 S HA 0.439 4.907 4.470 -0.003 0.000 0.275 92 S C -0.316 174.060 174.600 -0.373 0.000 1.272 92 S CA -0.652 57.460 58.200 -0.146 0.000 1.050 92 S CB 0.129 63.275 63.200 -0.090 0.000 0.961 92 S HN 0.570 nan 8.310 nan 0.000 0.496 93 H N 1.858 120.928 119.070 -0.001 0.000 2.797 93 H HA 0.451 5.005 4.556 -0.003 0.000 0.372 93 H C -0.743 174.580 175.328 -0.008 0.000 1.168 93 H CA -0.656 55.360 56.048 -0.054 0.000 1.163 93 H CB 2.021 31.786 29.762 0.005 0.000 1.778 93 H HN 0.513 nan 8.280 nan 0.000 0.551 94 T N 1.947 116.524 114.554 0.038 0.000 2.840 94 T HA 0.293 4.641 4.350 -0.003 0.000 0.287 94 T C -0.204 174.579 174.700 0.139 0.000 0.991 94 T CA -0.588 61.547 62.100 0.060 0.000 0.964 94 T CB 1.501 70.361 68.868 -0.013 0.000 0.954 94 T HN 0.155 nan 8.240 nan 0.000 0.438 95 V N 4.109 124.135 119.914 0.186 0.000 2.435 95 V HA 0.466 4.584 4.120 -0.003 0.000 0.290 95 V C -0.247 175.888 176.094 0.067 0.000 1.030 95 V CA -0.601 61.808 62.300 0.182 0.000 0.881 95 V CB 1.680 33.603 31.823 0.165 0.000 0.983 95 V HN 0.818 nan 8.190 nan 0.000 0.445 96 Q N 3.601 123.433 119.800 0.054 0.000 2.375 96 Q HA 0.697 5.035 4.340 -0.003 0.000 0.271 96 Q C -0.742 175.208 176.000 -0.083 0.000 1.074 96 Q CA -0.742 55.068 55.803 0.011 0.000 0.808 96 Q CB 3.092 31.867 28.738 0.063 0.000 1.327 96 Q HN 0.698 nan 8.270 nan 0.000 0.441 97 R N 2.421 122.864 120.500 -0.096 0.000 2.621 97 R HA 0.634 4.972 4.340 -0.003 0.000 0.284 97 R C -1.642 174.719 176.300 0.101 0.000 0.998 97 R CA -0.554 55.431 56.100 -0.192 0.000 0.895 97 R CB 1.588 31.576 30.300 -0.519 0.000 1.195 97 R HN 0.574 nan 8.270 nan 0.000 0.450 98 M N 5.145 124.774 119.600 0.049 0.000 2.393 98 M HA 0.408 4.886 4.480 -0.003 0.000 0.299 98 M C -2.069 174.321 176.300 0.151 0.000 1.103 98 M CA -0.658 54.626 55.300 -0.027 0.000 0.910 98 M CB 1.917 34.459 32.600 -0.095 0.000 1.659 98 M HN 0.791 nan 8.290 nan 0.000 0.445 99 Y N 1.357 121.746 120.300 0.148 0.000 2.656 99 Y HA 0.890 5.438 4.550 -0.003 0.000 0.334 99 Y C -0.669 175.440 175.900 0.349 0.000 1.179 99 Y CA -0.358 57.946 58.100 0.339 0.000 1.050 99 Y CB 0.854 39.647 38.460 0.555 0.000 1.308 99 Y HN 1.006 nan 8.280 nan 0.000 0.456 100 G N -0.565 108.688 108.800 0.755 0.000 2.345 100 G HA2 0.474 4.432 3.960 -0.003 0.000 0.285 100 G HA3 0.474 4.432 3.960 -0.003 0.000 0.285 100 G C -1.589 173.643 174.900 0.552 0.000 1.297 100 G CA -0.411 45.050 45.100 0.601 0.000 0.875 100 G HN 1.742 nan 8.290 nan 0.000 0.506 101 c N -0.847 117.998 118.600 0.410 0.000 2.898 101 c HA 0.893 5.461 4.570 -0.003 0.000 0.304 101 c C -1.114 173.110 174.090 0.223 0.000 1.237 101 c CA -1.252 55.275 56.329 0.329 0.000 1.529 101 c CB 1.653 44.346 42.510 0.306 0.000 2.021 101 c HN 0.748 nan 8.230 nan 0.000 0.474 102 D N 0.958 121.418 120.400 0.101 0.000 2.198 102 D HA 0.678 5.316 4.640 -0.003 0.000 0.247 102 D C -0.087 176.158 176.300 -0.092 0.000 1.010 102 D CA -0.070 53.944 54.000 0.024 0.000 0.880 102 D CB 2.075 42.887 40.800 0.021 0.000 1.209 102 D HN 0.912 nan 8.370 nan 0.000 0.451 103 V N -1.878 118.017 119.914 -0.032 0.000 3.001 103 V HA 0.939 5.056 4.120 -0.003 0.000 0.314 103 V C 0.508 176.615 176.094 0.021 0.000 1.099 103 V CA -0.859 61.434 62.300 -0.011 0.000 0.989 103 V CB 1.515 33.364 31.823 0.043 0.000 1.040 103 V HN 0.512 nan 8.190 nan 0.000 0.434 104 G N 0.853 109.687 108.800 0.057 0.000 2.535 104 G HA2 0.397 4.355 3.960 -0.003 0.000 0.282 104 G HA3 0.397 4.355 3.960 -0.003 0.000 0.282 104 G C 0.785 175.796 174.900 0.185 0.000 1.350 104 G CA 0.120 45.263 45.100 0.072 0.000 1.039 104 G HN 0.994 nan 8.290 nan 0.000 0.509 105 S N 0.227 116.014 115.700 0.146 0.000 2.465 105 S HA -0.126 4.342 4.470 -0.003 0.000 0.241 105 S C 1.636 176.380 174.600 0.239 0.000 1.000 105 S CA 1.604 59.926 58.200 0.204 0.000 0.964 105 S CB -0.177 63.080 63.200 0.095 0.000 0.763 105 S HN 0.757 nan 8.310 nan 0.000 0.512 106 D N -1.397 119.118 120.400 0.193 0.000 2.328 106 D HA -0.037 4.601 4.640 -0.003 0.000 0.221 106 D C -0.252 176.203 176.300 0.259 0.000 1.072 106 D CA -0.268 53.803 54.000 0.118 0.000 0.850 106 D CB -0.542 40.299 40.800 0.068 0.000 0.922 106 D HN 0.330 nan 8.370 nan 0.000 0.516 107 W N 1.093 122.424 121.300 0.052 0.000 4.551 107 W HA -0.249 4.409 4.660 -0.003 0.000 0.343 107 W C -0.363 176.184 176.519 0.047 0.000 1.269 107 W CA -0.454 56.925 57.345 0.055 0.000 0.799 107 W CB -2.693 26.785 29.460 0.030 0.000 2.352 107 W HN 0.114 nan 8.180 nan 0.000 1.462 108 R N 0.051 120.694 120.500 0.238 0.000 2.604 108 R HA 0.514 4.852 4.340 -0.003 0.000 0.287 108 R C 0.203 176.601 176.300 0.163 0.000 0.970 108 R CA -1.352 54.856 56.100 0.180 0.000 0.946 108 R CB 0.896 31.280 30.300 0.139 0.000 1.127 108 R HN -0.126 nan 8.270 nan 0.000 0.473 109 F N 2.582 122.559 119.950 0.045 0.000 2.604 109 F HA -0.157 4.368 4.527 -0.004 0.000 0.393 109 F C 0.371 176.187 175.800 0.026 0.000 1.043 109 F CA 0.781 58.797 58.000 0.028 0.000 1.227 109 F CB 0.436 39.440 39.000 0.006 0.000 1.016 109 F HN 0.452 nan 8.300 nan 0.000 0.556 110 L N 4.628 125.360 121.223 -0.818 0.000 2.526 110 L HA 0.321 4.659 4.340 -0.003 0.000 0.210 110 L C 0.379 176.641 176.870 -1.012 0.000 1.048 110 L CA -0.014 54.443 54.840 -0.637 0.000 0.852 110 L CB 0.350 42.224 42.059 -0.309 0.000 1.128 110 L HN 0.682 nan 8.230 nan 0.000 0.482 111 R N -1.219 118.462 120.500 -1.365 0.000 2.664 111 R HA 0.483 4.821 4.340 -0.003 0.000 0.266 111 R C -1.328 174.683 176.300 -0.480 0.000 1.046 111 R CA -0.286 55.328 56.100 -0.810 0.000 0.885 111 R CB 1.809 31.829 30.300 -0.467 0.000 1.254 111 R HN 0.027 nan 8.270 nan 0.000 0.465 112 G N 1.581 110.291 108.800 -0.150 0.000 2.519 112 G HA2 0.665 4.623 3.960 -0.003 0.000 0.307 112 G HA3 0.665 4.623 3.960 -0.003 0.000 0.307 112 G C -1.896 172.863 174.900 -0.234 0.000 1.266 112 G CA -0.389 44.748 45.100 0.062 0.000 0.970 112 G HN 0.339 nan 8.290 nan 0.000 0.481 113 Y N -0.829 119.639 120.300 0.279 0.000 2.524 113 Y HA 0.637 5.185 4.550 -0.003 0.000 0.347 113 Y C -0.379 175.782 175.900 0.434 0.000 1.005 113 Y CA -0.943 57.328 58.100 0.285 0.000 1.025 113 Y CB 2.932 41.524 38.460 0.221 0.000 1.275 113 Y HN 0.767 nan 8.280 nan 0.000 0.460 114 H N 1.197 120.547 119.070 0.467 0.000 3.287 114 H HA 0.460 5.014 4.556 -0.003 0.000 0.329 114 H C -1.775 173.900 175.328 0.579 0.000 1.130 114 H CA -0.398 55.958 56.048 0.514 0.000 1.593 114 H CB 0.807 30.824 29.762 0.425 0.000 1.916 114 H HN 0.754 nan 8.280 nan 0.000 0.503 115 Q N 3.424 123.387 119.800 0.271 0.000 2.331 115 Q HA 0.377 4.715 4.340 -0.003 0.000 0.272 115 Q C -1.471 174.710 176.000 0.302 0.000 1.062 115 Q CA -0.974 55.052 55.803 0.370 0.000 0.806 115 Q CB 2.745 31.668 28.738 0.309 0.000 1.312 115 Q HN 0.466 nan 8.270 nan 0.000 0.431 116 Y N 0.260 120.722 120.300 0.270 0.000 2.429 116 Y HA 0.768 5.316 4.550 -0.004 0.000 0.342 116 Y C -0.289 175.781 175.900 0.283 0.000 1.004 116 Y CA -0.739 57.523 58.100 0.269 0.000 1.075 116 Y CB 2.160 40.833 38.460 0.355 0.000 1.214 116 Y HN 0.684 nan 8.280 nan 0.000 0.455 117 A N 2.521 125.546 122.820 0.342 0.000 2.401 117 A HA 0.677 4.995 4.320 -0.003 0.000 0.310 117 A C -2.354 175.415 177.584 0.308 0.000 1.075 117 A CA -0.667 51.556 52.037 0.309 0.000 0.746 117 A CB 1.040 20.157 19.000 0.196 0.000 1.277 117 A HN 0.616 nan 8.150 nan 0.000 0.425 118 Y N 1.358 121.736 120.300 0.130 0.000 2.350 118 Y HA 0.411 4.959 4.550 -0.003 0.000 0.338 118 Y C -0.138 175.782 175.900 0.033 0.000 0.961 118 Y CA -0.992 57.126 58.100 0.031 0.000 1.100 118 Y CB 1.077 39.496 38.460 -0.068 0.000 1.179 118 Y HN 0.894 nan 8.280 nan 0.000 0.454 119 D N 4.527 124.693 120.400 -0.390 0.000 2.701 119 D HA -0.195 4.443 4.640 -0.003 0.000 0.235 119 D C 1.176 177.397 176.300 -0.132 0.000 1.155 119 D CA 1.938 55.741 54.000 -0.328 0.000 0.649 119 D CB -1.109 39.402 40.800 -0.482 0.000 1.050 119 D HN 1.234 nan 8.370 nan 0.000 0.425 120 G N -0.875 107.900 108.800 -0.041 0.000 2.179 120 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.260 120 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.260 120 G C 0.299 175.218 174.900 0.033 0.000 0.977 120 G CA 0.771 45.870 45.100 -0.001 0.000 0.641 120 G HN 0.494 nan 8.290 nan 0.000 0.533 121 K N 0.599 121.035 120.400 0.061 0.000 2.259 121 K HA 0.456 4.774 4.320 -0.003 0.000 0.249 121 K C -0.635 176.069 176.600 0.174 0.000 0.942 121 K CA -1.057 55.289 56.287 0.097 0.000 0.816 121 K CB 1.137 33.686 32.500 0.082 0.000 1.155 121 K HN 0.037 nan 8.250 nan 0.000 0.428 122 D N 1.749 122.249 120.400 0.168 0.000 2.586 122 D HA -0.125 4.512 4.640 -0.003 0.000 0.234 122 D C -0.009 176.459 176.300 0.280 0.000 1.132 122 D CA 0.815 54.943 54.000 0.212 0.000 0.860 122 D CB 0.384 41.281 40.800 0.161 0.000 1.159 122 D HN 0.494 nan 8.370 nan 0.000 0.490 123 Y N 3.273 123.692 120.300 0.198 0.000 2.447 123 Y HA 0.366 4.914 4.550 -0.004 0.000 0.286 123 Y C 0.265 176.238 175.900 0.122 0.000 1.153 123 Y CA 0.153 58.363 58.100 0.183 0.000 1.241 123 Y CB 0.682 39.277 38.460 0.226 0.000 1.284 123 Y HN 0.428 nan 8.280 nan 0.000 0.520 124 I N 0.576 121.256 120.570 0.184 0.000 2.841 124 I HA 0.638 4.806 4.170 -0.003 0.000 0.298 124 I C -1.933 174.422 176.117 0.396 0.000 1.304 124 I CA -0.966 60.388 61.300 0.091 0.000 1.019 124 I CB 2.043 39.900 38.000 -0.238 0.000 1.282 124 I HN 0.138 nan 8.210 nan 0.000 0.432 125 A N 6.003 129.103 122.820 0.467 0.000 2.520 125 A HA 0.657 4.975 4.320 -0.003 0.000 0.298 125 A C -1.836 176.102 177.584 0.589 0.000 1.051 125 A CA -0.519 51.846 52.037 0.547 0.000 0.690 125 A CB 1.667 20.882 19.000 0.358 0.000 1.281 125 A HN 0.617 nan 8.150 nan 0.000 0.402 126 L N 1.917 123.425 121.223 0.475 0.000 2.410 126 L HA 0.294 4.632 4.340 -0.003 0.000 0.273 126 L C 0.561 177.434 176.870 0.005 0.000 1.152 126 L CA 0.506 55.308 54.840 -0.063 0.000 0.855 126 L CB 0.111 42.069 42.059 -0.169 0.000 1.129 126 L HN 0.705 nan 8.230 nan 0.000 0.463 127 K N 3.221 123.570 120.400 -0.084 0.000 2.149 127 K HA 0.005 4.323 4.320 -0.003 0.000 0.245 127 K C 0.851 177.422 176.600 -0.049 0.000 1.024 127 K CA -0.083 56.189 56.287 -0.025 0.000 0.899 127 K CB 0.583 33.065 32.500 -0.029 0.000 1.038 127 K HN 0.698 nan 8.250 nan 0.000 0.496 128 E N 1.249 121.433 120.200 -0.027 0.000 2.160 128 E HA -0.225 4.123 4.350 -0.003 0.000 0.195 128 E C 1.004 177.583 176.600 -0.034 0.000 0.991 128 E CA 1.734 58.106 56.400 -0.045 0.000 0.810 128 E CB 0.076 29.754 29.700 -0.036 0.000 0.742 128 E HN 0.585 nan 8.360 nan 0.000 0.466 129 D N 0.527 120.904 120.400 -0.038 0.000 2.378 129 D HA -0.190 4.448 4.640 -0.003 0.000 0.222 129 D C 1.028 177.289 176.300 -0.064 0.000 0.980 129 D CA 0.447 54.426 54.000 -0.036 0.000 0.907 129 D CB -0.400 40.379 40.800 -0.036 0.000 0.899 129 D HN 0.423 nan 8.370 nan 0.000 0.527 130 L N -1.562 119.602 121.223 -0.098 0.000 4.001 130 L HA -0.299 4.039 4.340 -0.003 0.000 0.413 130 L C 0.987 177.738 176.870 -0.199 0.000 1.185 130 L CA 0.609 55.361 54.840 -0.147 0.000 0.963 130 L CB -1.547 40.463 42.059 -0.081 0.000 1.976 130 L HN 0.212 nan 8.230 nan 0.000 0.939 131 R N -1.235 119.142 120.500 -0.206 0.000 2.521 131 R HA 0.211 4.549 4.340 -0.003 0.000 0.289 131 R C 0.533 176.699 176.300 -0.223 0.000 0.936 131 R CA 0.740 56.733 56.100 -0.178 0.000 1.089 131 R CB 1.112 31.357 30.300 -0.091 0.000 1.348 131 R HN 0.460 nan 8.270 nan 0.000 0.536 132 S N -1.138 114.378 115.700 -0.307 0.000 2.651 132 S HA 0.584 5.052 4.470 -0.003 0.000 0.279 132 S C -1.465 172.920 174.600 -0.358 0.000 1.148 132 S CA -0.960 57.095 58.200 -0.241 0.000 0.837 132 S CB 1.415 64.582 63.200 -0.055 0.000 1.138 132 S HN 0.188 nan 8.310 nan 0.000 0.478 133 W N 0.216 121.558 121.300 0.070 0.000 2.736 133 W HA 0.598 5.257 4.660 -0.003 0.000 0.335 133 W C -0.566 175.974 176.519 0.034 0.000 1.059 133 W CA -0.549 56.844 57.345 0.081 0.000 1.226 133 W CB 2.248 31.757 29.460 0.082 0.000 1.416 133 W HN 0.569 nan 8.180 nan 0.000 0.505 134 T N 2.735 117.470 114.554 0.303 0.000 2.756 134 T HA 0.608 4.956 4.350 -0.003 0.000 0.290 134 T C -0.204 174.555 174.700 0.098 0.000 0.985 134 T CA -0.389 61.807 62.100 0.161 0.000 0.955 134 T CB 0.571 69.520 68.868 0.134 0.000 0.930 134 T HN 0.468 nan 8.240 nan 0.000 0.451 135 A N 2.267 125.081 122.820 -0.010 0.000 2.292 135 A HA 0.767 5.085 4.320 -0.003 0.000 0.319 135 A C 1.305 178.825 177.584 -0.107 0.000 1.206 135 A CA -0.574 51.371 52.037 -0.153 0.000 0.835 135 A CB 0.627 19.464 19.000 -0.272 0.000 1.164 135 A HN 0.919 nan 8.150 nan 0.000 0.505 136 A N 1.988 124.735 122.820 -0.121 0.000 1.968 136 A HA 0.288 4.606 4.320 -0.003 0.000 0.217 136 A C 0.742 178.320 177.584 -0.011 0.000 1.169 136 A CA 1.840 53.864 52.037 -0.021 0.000 0.638 136 A CB -0.326 18.701 19.000 0.044 0.000 0.812 136 A HN 0.951 nan 8.150 nan 0.000 0.446 137 D N -4.545 115.825 120.400 -0.051 0.000 2.812 137 D HA 0.310 4.948 4.640 -0.003 0.000 0.318 137 D C 0.531 176.781 176.300 -0.083 0.000 1.234 137 D CA -0.680 53.314 54.000 -0.011 0.000 0.989 137 D CB -0.193 40.667 40.800 0.100 0.000 1.442 137 D HN -0.182 nan 8.370 nan 0.000 0.537 138 M N 0.083 119.647 119.600 -0.060 0.000 2.159 138 M HA 0.041 4.519 4.480 -0.003 0.000 0.263 138 M C 2.030 178.203 176.300 -0.211 0.000 1.063 138 M CA 1.910 57.141 55.300 -0.115 0.000 1.110 138 M CB -1.578 30.975 32.600 -0.079 0.000 1.374 138 M HN 0.700 nan 8.290 nan 0.000 0.411 139 A N 0.089 122.779 122.820 -0.217 0.000 1.883 139 A HA -0.047 4.271 4.320 -0.003 0.000 0.217 139 A C 2.388 179.770 177.584 -0.337 0.000 1.186 139 A CA 2.236 54.052 52.037 -0.369 0.000 0.624 139 A CB -0.992 17.684 19.000 -0.540 0.000 0.822 139 A HN 0.484 nan 8.150 nan 0.000 0.444 140 A N -1.295 121.316 122.820 -0.349 0.000 2.019 140 A HA -0.168 4.150 4.320 -0.003 0.000 0.219 140 A C 2.051 179.275 177.584 -0.601 0.000 1.164 140 A CA 1.543 53.134 52.037 -0.745 0.000 0.644 140 A CB -0.433 18.023 19.000 -0.906 0.000 0.805 140 A HN 0.529 nan 8.150 nan 0.000 0.449 141 Q N -0.388 119.129 119.800 -0.473 0.000 2.135 141 Q HA -0.140 4.198 4.340 -0.003 0.000 0.204 141 Q C 2.124 177.711 176.000 -0.688 0.000 0.981 141 Q CA 2.018 57.478 55.803 -0.571 0.000 0.856 141 Q CB -0.913 27.599 28.738 -0.378 0.000 0.902 141 Q HN 0.705 nan 8.270 nan 0.000 0.425 142 T N 0.585 114.846 114.554 -0.490 0.000 2.746 142 T HA -0.109 4.239 4.350 -0.003 0.000 0.267 142 T C 1.898 176.365 174.700 -0.389 0.000 1.039 142 T CA 1.773 63.633 62.100 -0.399 0.000 1.142 142 T CB -0.287 68.226 68.868 -0.592 0.000 0.866 142 T HN 0.321 nan 8.240 nan 0.000 0.444 143 T N 1.570 115.840 114.554 -0.474 0.000 2.777 143 T HA -0.049 4.299 4.350 -0.003 0.000 0.266 143 T C 1.960 176.085 174.700 -0.959 0.000 1.040 143 T CA 1.226 62.891 62.100 -0.724 0.000 1.141 143 T CB -0.173 68.191 68.868 -0.839 0.000 0.868 143 T HN 0.419 nan 8.240 nan 0.000 0.444 144 K N 0.300 120.207 120.400 -0.821 0.000 2.020 144 K HA -0.230 4.088 4.320 -0.003 0.000 0.212 144 K C 2.223 178.602 176.600 -0.369 0.000 1.050 144 K CA 1.657 57.546 56.287 -0.663 0.000 0.929 144 K CB -0.163 32.009 32.500 -0.548 0.000 0.714 144 K HN 0.392 nan 8.250 nan 0.000 0.443 145 H N 0.246 119.184 119.070 -0.220 0.000 2.423 145 H HA -0.091 4.463 4.556 -0.004 0.000 0.297 145 H C 1.982 177.263 175.328 -0.079 0.000 1.075 145 H CA 1.554 57.531 56.048 -0.117 0.000 1.342 145 H CB -0.093 29.600 29.762 -0.115 0.000 1.395 145 H HN 0.332 nan 8.280 nan 0.000 0.530 146 K N 0.061 120.451 120.400 -0.017 0.000 2.155 146 K HA -0.129 4.189 4.320 -0.003 0.000 0.203 146 K C 1.604 178.323 176.600 0.199 0.000 1.052 146 K CA 0.956 57.271 56.287 0.047 0.000 0.948 146 K CB 0.007 32.498 32.500 -0.014 0.000 0.728 146 K HN 0.102 nan 8.250 nan 0.000 0.448 147 W N 1.882 123.073 121.300 -0.181 0.000 2.576 147 W HA 0.082 4.740 4.660 -0.003 0.000 0.270 147 W C 1.629 178.128 176.519 -0.033 0.000 1.255 147 W CA 0.352 57.580 57.345 -0.195 0.000 1.314 147 W CB -0.302 28.820 29.460 -0.563 0.000 1.101 147 W HN 0.228 nan 8.180 nan 0.000 0.595 148 E N 0.077 120.393 120.200 0.193 0.000 2.072 148 E HA -0.107 4.241 4.350 -0.003 0.000 0.191 148 E C 2.330 178.910 176.600 -0.033 0.000 0.985 148 E CA 1.390 57.858 56.400 0.113 0.000 0.801 148 E CB -0.376 29.398 29.700 0.125 0.000 0.750 148 E HN 0.085 nan 8.360 nan 0.000 0.452 149 A N 1.174 124.025 122.820 0.052 0.000 1.969 149 A HA -0.022 4.296 4.320 -0.003 0.000 0.218 149 A C 2.194 179.881 177.584 0.171 0.000 1.169 149 A CA 1.496 53.578 52.037 0.075 0.000 0.635 149 A CB -0.273 18.775 19.000 0.080 0.000 0.810 149 A HN 0.254 nan 8.150 nan 0.000 0.445 150 A N -2.017 120.902 122.820 0.165 0.000 2.275 150 A HA 0.373 4.691 4.320 -0.003 0.000 0.212 150 A C 0.571 178.302 177.584 0.244 0.000 1.201 150 A CA 0.375 52.520 52.037 0.181 0.000 0.843 150 A CB -0.576 18.484 19.000 0.101 0.000 0.873 150 A HN 0.637 nan 8.150 nan 0.000 0.492 151 H N -2.043 117.079 119.070 0.086 0.000 2.692 151 H HA -0.143 4.411 4.556 -0.004 0.000 0.316 151 H C 1.058 176.425 175.328 0.064 0.000 1.176 151 H CA 0.483 56.582 56.048 0.084 0.000 1.142 151 H CB -2.260 27.527 29.762 0.042 0.000 1.475 151 H HN 0.190 nan 8.280 nan 0.000 0.423 152 V N -0.774 119.234 119.914 0.156 0.000 2.358 152 V HA -0.273 3.845 4.120 -0.003 0.000 0.246 152 V C 2.514 178.675 176.094 0.111 0.000 1.047 152 V CA 2.028 64.359 62.300 0.053 0.000 1.035 152 V CB -0.743 31.003 31.823 -0.128 0.000 0.658 152 V HN 0.794 nan 8.190 nan 0.000 0.452 153 A N -0.147 122.816 122.820 0.239 0.000 1.908 153 A HA -0.308 4.010 4.320 -0.003 0.000 0.218 153 A C 2.290 179.852 177.584 -0.038 0.000 1.181 153 A CA 2.157 54.202 52.037 0.012 0.000 0.627 153 A CB -0.566 18.344 19.000 -0.150 0.000 0.818 153 A HN 0.652 nan 8.150 nan 0.000 0.445 154 E N -0.280 119.933 120.200 0.021 0.000 2.085 154 E HA -0.294 4.054 4.350 -0.003 0.000 0.194 154 E C 2.116 178.709 176.600 -0.011 0.000 0.994 154 E CA 1.663 58.069 56.400 0.011 0.000 0.801 154 E CB -0.184 29.555 29.700 0.065 0.000 0.743 154 E HN 0.797 nan 8.360 nan 0.000 0.453 155 Q N 0.128 119.922 119.800 -0.010 0.000 2.123 155 Q HA -0.074 4.264 4.340 -0.003 0.000 0.199 155 Q C 2.464 178.438 176.000 -0.043 0.000 0.966 155 Q CA 1.059 56.843 55.803 -0.031 0.000 0.845 155 Q CB 0.005 28.713 28.738 -0.051 0.000 0.907 155 Q HN 0.354 nan 8.270 nan 0.000 0.439 156 L N 0.392 121.564 121.223 -0.086 0.000 2.017 156 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 156 L C 2.698 179.565 176.870 -0.005 0.000 1.073 156 L CA 1.259 56.037 54.840 -0.103 0.000 0.745 156 L CB -0.482 41.444 42.059 -0.222 0.000 0.894 156 L HN 0.230 nan 8.230 nan 0.000 0.432 157 R N 0.443 120.913 120.500 -0.050 0.000 2.096 157 R HA -0.226 4.112 4.340 -0.003 0.000 0.240 157 R C 2.318 178.574 176.300 -0.073 0.000 1.139 157 R CA 1.728 57.786 56.100 -0.070 0.000 0.952 157 R CB -0.285 29.956 30.300 -0.098 0.000 0.854 157 R HN 0.354 nan 8.270 nan 0.000 0.436 158 A N 0.081 122.877 122.820 -0.040 0.000 1.908 158 A HA -0.242 4.076 4.320 -0.003 0.000 0.218 158 A C 2.039 179.624 177.584 0.002 0.000 1.181 158 A CA 1.540 53.555 52.037 -0.038 0.000 0.627 158 A CB -0.919 18.074 19.000 -0.012 0.000 0.818 158 A HN 0.670 nan 8.150 nan 0.000 0.445 159 Y N 0.459 120.734 120.300 -0.043 0.000 2.163 159 Y HA -0.136 4.412 4.550 -0.003 0.000 0.288 159 Y C 1.948 177.886 175.900 0.062 0.000 1.136 159 Y CA 1.906 60.017 58.100 0.017 0.000 1.147 159 Y CB -0.316 38.149 38.460 0.008 0.000 0.987 159 Y HN 0.203 nan 8.280 nan 0.000 0.509 160 L N 0.045 121.288 121.223 0.032 0.000 2.046 160 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 160 L C 2.196 179.039 176.870 -0.046 0.000 1.077 160 L CA 1.862 56.727 54.840 0.041 0.000 0.747 160 L CB -0.501 41.680 42.059 0.203 0.000 0.896 160 L HN 0.285 nan 8.230 nan 0.000 0.432 161 E N -0.651 119.379 120.200 -0.284 0.000 2.299 161 E HA -0.018 4.330 4.350 -0.003 0.000 0.193 161 E C 1.789 178.219 176.600 -0.284 0.000 0.998 161 E CA 0.586 56.605 56.400 -0.634 0.000 0.851 161 E CB 0.188 29.363 29.700 -0.875 0.000 0.795 161 E HN 0.537 nan 8.360 nan 0.000 0.492 162 G N 0.456 109.141 108.800 -0.192 0.000 2.534 162 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.220 162 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.220 162 G C 1.461 176.275 174.900 -0.143 0.000 1.699 162 G CA 0.399 45.417 45.100 -0.136 0.000 0.769 162 G HN 0.051 nan 8.290 nan 0.000 0.632 163 T N 0.753 115.209 114.554 -0.162 0.000 2.665 163 T HA -0.264 4.084 4.350 -0.003 0.000 0.268 163 T C 2.319 176.917 174.700 -0.170 0.000 1.035 163 T CA 1.613 63.615 62.100 -0.163 0.000 1.151 163 T CB -0.805 68.076 68.868 0.022 0.000 0.862 163 T HN 0.373 nan 8.240 nan 0.000 0.438 164 c N 1.364 119.730 118.600 -0.390 0.000 2.413 164 c HA -0.072 4.496 4.570 -0.003 0.000 0.276 164 c C 2.780 176.899 174.090 0.049 0.000 1.248 164 c CA 0.697 56.931 56.329 -0.157 0.000 1.742 164 c CB -1.333 41.025 42.510 -0.254 0.000 2.017 164 c HN 0.410 nan 8.230 nan 0.000 0.481 165 V N 0.703 120.621 119.914 0.007 0.000 2.427 165 V HA -0.179 3.939 4.120 -0.003 0.000 0.248 165 V C 2.417 178.489 176.094 -0.037 0.000 1.051 165 V CA 2.332 64.655 62.300 0.039 0.000 1.048 165 V CB -0.805 31.074 31.823 0.093 0.000 0.666 165 V HN 0.602 nan 8.190 nan 0.000 0.456 166 E N -0.862 119.267 120.200 -0.118 0.000 2.058 166 E HA -0.275 4.073 4.350 -0.003 0.000 0.194 166 E C 2.062 178.484 176.600 -0.296 0.000 0.997 166 E CA 2.031 58.292 56.400 -0.232 0.000 0.801 166 E CB -0.261 29.224 29.700 -0.360 0.000 0.746 166 E HN 0.718 nan 8.360 nan 0.000 0.450 167 W N 0.676 121.842 121.300 -0.223 0.000 2.355 167 W HA -0.179 4.480 4.660 -0.002 0.000 0.309 167 W C 2.280 178.398 176.519 -0.670 0.000 1.206 167 W CA -0.012 57.024 57.345 -0.515 0.000 1.284 167 W CB -0.453 28.811 29.460 -0.326 0.000 1.145 167 W HN 0.135 nan 8.180 nan 0.000 0.502 168 L N 1.153 122.328 121.223 -0.080 0.000 2.042 168 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 168 L C 2.309 179.010 176.870 -0.281 0.000 1.076 168 L CA 1.902 56.673 54.840 -0.115 0.000 0.749 168 L CB -0.880 41.142 42.059 -0.061 0.000 0.893 168 L HN -0.054 nan 8.230 nan 0.000 0.432 169 R N -0.999 119.364 120.500 -0.229 0.000 2.073 169 R HA -0.162 4.176 4.340 -0.003 0.000 0.234 169 R C 2.462 178.688 176.300 -0.124 0.000 1.134 169 R CA 1.647 57.641 56.100 -0.176 0.000 0.952 169 R CB -0.515 29.813 30.300 0.046 0.000 0.850 169 R HN 0.365 nan 8.270 nan 0.000 0.433 170 R N 0.112 120.520 120.500 -0.153 0.000 2.081 170 R HA -0.185 4.153 4.340 -0.003 0.000 0.235 170 R C 1.739 178.021 176.300 -0.030 0.000 1.131 170 R CA 1.596 57.637 56.100 -0.099 0.000 0.960 170 R CB -0.198 30.011 30.300 -0.152 0.000 0.856 170 R HN 0.220 nan 8.270 nan 0.000 0.436 171 Y N 0.885 121.124 120.300 -0.101 0.000 2.200 171 Y HA -0.126 4.422 4.550 -0.003 0.000 0.290 171 Y C 2.221 177.776 175.900 -0.576 0.000 1.137 171 Y CA 0.753 58.679 58.100 -0.290 0.000 1.163 171 Y CB -0.693 37.554 38.460 -0.355 0.000 0.988 171 Y HN 0.036 nan 8.280 nan 0.000 0.518 172 L N 0.180 121.164 121.223 -0.398 0.000 2.083 172 L HA -0.211 4.127 4.340 -0.003 0.000 0.209 172 L C 2.408 179.131 176.870 -0.245 0.000 1.083 172 L CA 1.913 56.423 54.840 -0.549 0.000 0.752 172 L CB -0.513 40.917 42.059 -1.048 0.000 0.899 172 L HN 0.360 nan 8.230 nan 0.000 0.433 173 E N -0.390 119.778 120.200 -0.053 0.000 2.112 173 E HA -0.175 4.173 4.350 -0.003 0.000 0.190 173 E C 1.548 178.147 176.600 -0.003 0.000 0.979 173 E CA 1.199 57.641 56.400 0.070 0.000 0.814 173 E CB -0.441 29.343 29.700 0.139 0.000 0.762 173 E HN 0.584 nan 8.360 nan 0.000 0.460 174 N N 1.067 119.757 118.700 -0.017 0.000 2.188 174 N HA -0.082 4.656 4.740 -0.003 0.000 0.184 174 N C 2.068 177.557 175.510 -0.034 0.000 1.018 174 N CA 0.729 53.804 53.050 0.042 0.000 0.858 174 N CB -0.176 38.412 38.487 0.168 0.000 0.989 174 N HN 0.302 nan 8.380 nan 0.000 0.426 175 G N 1.270 109.849 108.800 -0.368 0.000 2.418 175 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.217 175 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.217 175 G C 0.940 175.683 174.900 -0.261 0.000 1.158 175 G CA 1.008 45.704 45.100 -0.675 0.000 0.771 175 G HN 0.137 nan 8.290 nan 0.000 0.545 176 K N -1.143 119.161 120.400 -0.159 0.000 1.692 176 K HA -0.280 4.038 4.320 -0.003 0.000 0.132 176 K C 1.806 178.386 176.600 -0.034 0.000 1.028 176 K CA 1.956 58.216 56.287 -0.046 0.000 0.304 176 K CB -1.448 31.050 32.500 -0.004 0.000 0.686 176 K HN 0.142 nan 8.250 nan 0.000 0.815 177 E N -0.156 120.041 120.200 -0.005 0.000 2.031 177 E HA -0.098 4.250 4.350 -0.003 0.000 0.193 177 E C 1.950 178.547 176.600 -0.004 0.000 0.994 177 E CA 2.544 58.949 56.400 0.008 0.000 0.800 177 E CB -0.818 28.894 29.700 0.020 0.000 0.752 177 E HN 0.740 nan 8.360 nan 0.000 0.447 178 T N -0.400 114.146 114.554 -0.013 0.000 2.622 178 T HA -0.145 4.203 4.350 -0.003 0.000 0.266 178 T C 2.174 176.828 174.700 -0.077 0.000 1.047 178 T CA 1.316 63.395 62.100 -0.034 0.000 1.159 178 T CB -0.748 68.131 68.868 0.018 0.000 0.863 178 T HN 0.089 nan 8.240 nan 0.000 0.422 179 L N 0.929 122.078 121.223 -0.124 0.000 2.042 179 L HA -0.152 4.186 4.340 -0.003 0.000 0.210 179 L C 2.999 179.872 176.870 0.005 0.000 1.076 179 L CA 1.868 56.625 54.840 -0.139 0.000 0.749 179 L CB -0.571 41.236 42.059 -0.421 0.000 0.893 179 L HN 0.473 nan 8.230 nan 0.000 0.432 180 Q N -0.409 119.399 119.800 0.014 0.000 2.444 180 Q HA -0.028 4.310 4.340 -0.003 0.000 0.206 180 Q C 0.555 176.681 176.000 0.210 0.000 0.948 180 Q CA -0.154 55.736 55.803 0.145 0.000 0.946 180 Q CB 0.067 28.888 28.738 0.138 0.000 1.027 180 Q HN 0.483 nan 8.270 nan 0.000 0.513 181 R N 1.213 121.806 120.500 0.154 0.000 2.738 181 R HA 0.189 4.527 4.340 -0.003 0.000 0.268 181 R C -0.392 176.084 176.300 0.293 0.000 1.062 181 R CA 0.356 56.555 56.100 0.166 0.000 1.158 181 R CB 0.354 30.701 30.300 0.078 0.000 1.046 181 R HN -0.161 nan 8.270 nan 0.000 0.493 182 T N -0.698 114.016 114.554 0.268 0.000 2.881 182 T HA 0.312 4.660 4.350 -0.003 0.000 0.290 182 T C -1.127 173.754 174.700 0.302 0.000 1.000 182 T CA -1.104 61.204 62.100 0.347 0.000 0.978 182 T CB 1.728 70.757 68.868 0.268 0.000 0.997 182 T HN 0.567 nan 8.240 nan 0.000 0.443 183 D N 2.352 122.975 120.400 0.371 0.000 2.381 183 D HA 0.535 5.173 4.640 -0.003 0.000 0.235 183 D C 0.155 176.564 176.300 0.181 0.000 1.068 183 D CA -0.266 53.882 54.000 0.248 0.000 0.832 183 D CB 1.809 42.744 40.800 0.225 0.000 1.101 183 D HN 0.920 nan 8.370 nan 0.000 0.515 184 A N 3.700 126.589 122.820 0.115 0.000 2.445 184 A HA 0.435 4.753 4.320 -0.003 0.000 0.242 184 A C -2.220 175.356 177.584 -0.014 0.000 1.075 184 A CA -0.914 51.132 52.037 0.014 0.000 0.777 184 A CB -0.083 18.956 19.000 0.065 0.000 1.013 184 A HN 0.276 nan 8.150 nan 0.000 0.493 185 P HA 0.161 nan 4.420 nan 0.000 0.267 185 P C -0.788 176.569 177.300 0.096 0.000 1.205 185 P CA 0.157 63.286 63.100 0.048 0.000 0.765 185 P CB 0.381 32.009 31.700 -0.118 0.000 0.828 186 K N 2.065 122.562 120.400 0.162 0.000 2.284 186 K HA 0.308 4.626 4.320 -0.003 0.000 0.287 186 K C 0.567 177.292 176.600 0.209 0.000 1.081 186 K CA -0.316 56.060 56.287 0.150 0.000 0.910 186 K CB 0.335 32.916 32.500 0.133 0.000 1.088 186 K HN 0.484 nan 8.250 nan 0.000 0.478 187 T N 0.343 115.002 114.554 0.175 0.000 2.943 187 T HA 0.464 4.812 4.350 -0.003 0.000 0.284 187 T C -0.270 174.601 174.700 0.286 0.000 1.015 187 T CA -0.766 61.455 62.100 0.202 0.000 1.042 187 T CB 1.322 70.250 68.868 0.100 0.000 1.055 187 T HN 0.795 nan 8.240 nan 0.000 0.500 188 H N 0.269 119.457 119.070 0.197 0.000 2.917 188 H HA 0.557 5.111 4.556 -0.004 0.000 0.299 188 H C -2.061 173.443 175.328 0.293 0.000 1.418 188 H CA -1.161 54.998 56.048 0.185 0.000 1.138 188 H CB 1.478 31.307 29.762 0.112 0.000 1.830 188 H HN 0.788 nan 8.280 nan 0.000 0.514 189 M N 1.801 121.583 119.600 0.303 0.000 2.518 189 M HA 0.434 4.912 4.480 -0.003 0.000 0.300 189 M C -0.964 175.582 176.300 0.410 0.000 1.175 189 M CA -0.383 55.116 55.300 0.331 0.000 0.890 189 M CB 2.425 35.288 32.600 0.438 0.000 1.710 189 M HN 0.926 nan 8.290 nan 0.000 0.453 190 T N -1.086 113.601 114.554 0.221 0.000 2.930 190 T HA 0.550 4.898 4.350 -0.003 0.000 0.290 190 T C -1.081 173.376 174.700 -0.405 0.000 1.052 190 T CA -0.599 61.500 62.100 -0.001 0.000 1.017 190 T CB 1.543 70.394 68.868 -0.028 0.000 1.137 190 T HN 0.814 nan 8.240 nan 0.000 0.511 191 H N 1.163 119.746 119.070 -0.810 0.000 3.221 191 H HA 0.228 4.782 4.556 -0.003 0.000 0.324 191 H C -1.680 173.259 175.328 -0.648 0.000 1.212 191 H CA -0.413 55.059 56.048 -0.960 0.000 1.624 191 H CB 0.398 29.114 29.762 -1.743 0.000 1.899 191 H HN 0.934 nan 8.280 nan 0.000 0.538 192 H N 2.749 121.476 119.070 -0.572 0.000 2.539 192 H HA 0.518 5.072 4.556 -0.003 0.000 0.332 192 H C 0.093 175.096 175.328 -0.541 0.000 1.031 192 H CA -0.473 55.299 56.048 -0.460 0.000 1.206 192 H CB 1.639 31.253 29.762 -0.247 0.000 1.446 192 H HN 0.653 nan 8.280 nan 0.000 0.496 193 A N 2.872 125.445 122.820 -0.410 0.000 2.511 193 A HA 0.217 4.535 4.320 -0.003 0.000 0.242 193 A C 1.300 178.782 177.584 -0.171 0.000 1.069 193 A CA -0.013 51.849 52.037 -0.292 0.000 0.763 193 A CB 0.006 18.900 19.000 -0.176 0.000 1.001 193 A HN 0.690 nan 8.150 nan 0.000 0.498 194 V N 1.357 121.178 119.914 -0.154 0.000 2.465 194 V HA 0.143 4.260 4.120 -0.003 0.000 0.230 194 V C 1.165 177.199 176.094 -0.100 0.000 1.084 194 V CA 1.149 63.381 62.300 -0.113 0.000 1.092 194 V CB -1.570 30.190 31.823 -0.106 0.000 0.730 194 V HN 0.995 nan 8.190 nan 0.000 0.491 195 S N 0.042 115.682 115.700 -0.100 0.000 2.738 195 S HA 0.314 4.782 4.470 -0.003 0.000 0.284 195 S C 0.660 175.158 174.600 -0.169 0.000 1.146 195 S CA -0.023 58.108 58.200 -0.115 0.000 0.997 195 S CB 1.031 64.179 63.200 -0.086 0.000 1.081 195 S HN 0.446 nan 8.310 nan 0.000 0.553 196 D N 0.599 120.824 120.400 -0.291 0.000 2.149 196 D HA -0.108 4.530 4.640 -0.003 0.000 0.198 196 D C 1.175 177.235 176.300 -0.400 0.000 0.990 196 D CA 1.536 55.284 54.000 -0.420 0.000 0.839 196 D CB -0.282 40.121 40.800 -0.661 0.000 0.948 196 D HN 0.674 nan 8.370 nan 0.000 0.460 197 H N -0.387 118.674 119.070 -0.015 0.000 2.594 197 H HA 0.394 4.948 4.556 -0.003 0.000 0.279 197 H C 0.207 175.523 175.328 -0.021 0.000 1.042 197 H CA 0.047 56.090 56.048 -0.010 0.000 1.177 197 H CB 0.991 30.749 29.762 -0.006 0.000 1.524 197 H HN 0.208 nan 8.280 nan 0.000 0.537 198 E N 0.454 120.659 120.200 0.009 0.000 2.392 198 E HA 0.767 5.115 4.350 -0.003 0.000 0.269 198 E C -0.973 175.572 176.600 -0.092 0.000 0.924 198 E CA -1.087 55.293 56.400 -0.034 0.000 0.784 198 E CB 3.055 32.729 29.700 -0.044 0.000 1.292 198 E HN 0.217 nan 8.360 nan 0.000 0.447 199 A N 0.719 123.455 122.820 -0.141 0.000 2.604 199 A HA 0.586 4.904 4.320 -0.003 0.000 0.295 199 A C -1.113 176.296 177.584 -0.293 0.000 1.067 199 A CA -0.693 51.207 52.037 -0.228 0.000 0.683 199 A CB 1.864 20.760 19.000 -0.174 0.000 1.281 199 A HN 0.396 nan 8.150 nan 0.000 0.407 200 T N 2.007 116.346 114.554 -0.358 0.000 2.795 200 T HA 0.576 4.924 4.350 -0.003 0.000 0.282 200 T C -0.444 174.008 174.700 -0.413 0.000 0.980 200 T CA -0.068 61.819 62.100 -0.355 0.000 1.012 200 T CB 0.405 69.109 68.868 -0.272 0.000 0.936 200 T HN 0.425 nan 8.240 nan 0.000 0.457 201 L N 3.633 124.593 121.223 -0.438 0.000 2.298 201 L HA 0.549 4.887 4.340 -0.003 0.000 0.284 201 L C 0.331 177.110 176.870 -0.152 0.000 1.013 201 L CA -0.702 53.921 54.840 -0.363 0.000 0.824 201 L CB 1.356 43.102 42.059 -0.523 0.000 1.221 201 L HN 0.417 nan 8.230 nan 0.000 0.418 202 R N 3.127 123.596 120.500 -0.051 0.000 2.310 202 R HA 0.382 4.720 4.340 -0.003 0.000 0.324 202 R C -1.068 175.308 176.300 0.125 0.000 0.955 202 R CA -0.435 55.651 56.100 -0.023 0.000 0.830 202 R CB 1.428 31.507 30.300 -0.368 0.000 1.154 202 R HN 0.669 nan 8.270 nan 0.000 0.458 203 c N 6.568 125.295 118.600 0.212 0.000 2.325 203 c HA 0.474 5.042 4.570 -0.003 0.000 0.347 203 c C -0.814 173.237 174.090 -0.065 0.000 1.263 203 c CA -0.583 55.773 56.329 0.046 0.000 1.806 203 c CB -0.615 41.759 42.510 -0.226 0.000 2.405 203 c HN 0.886 nan 8.230 nan 0.000 0.537 204 W N 4.326 125.555 121.300 -0.118 0.000 2.520 204 W HA 0.606 5.264 4.660 -0.004 0.000 0.323 204 W C -0.049 176.486 176.519 0.027 0.000 1.062 204 W CA -0.351 56.950 57.345 -0.073 0.000 1.215 204 W CB 1.477 30.662 29.460 -0.459 0.000 1.340 204 W HN 0.909 nan 8.180 nan 0.000 0.516 205 A N 4.839 127.899 122.820 0.399 0.000 2.335 205 A HA 0.868 5.186 4.320 -0.003 0.000 0.304 205 A C -1.356 176.613 177.584 0.642 0.000 1.118 205 A CA -0.544 51.719 52.037 0.376 0.000 0.757 205 A CB 0.626 19.692 19.000 0.109 0.000 1.188 205 A HN 0.688 nan 8.150 nan 0.000 0.460 206 L N 0.971 122.515 121.223 0.536 0.000 2.309 206 L HA 0.543 4.881 4.340 -0.003 0.000 0.261 206 L C 0.716 177.762 176.870 0.293 0.000 1.021 206 L CA -0.899 54.179 54.840 0.396 0.000 0.823 206 L CB 2.038 44.276 42.059 0.299 0.000 1.366 206 L HN 0.859 nan 8.230 nan 0.000 0.423 207 S N 0.509 116.259 115.700 0.083 0.000 3.533 207 S HA -0.220 4.248 4.470 -0.003 0.000 0.347 207 S C -0.303 174.357 174.600 0.100 0.000 1.101 207 S CA 0.993 59.217 58.200 0.040 0.000 1.009 207 S CB -1.939 61.305 63.200 0.072 0.000 0.916 207 S HN 0.527 nan 8.310 nan 0.000 0.496 208 F N -0.947 119.071 119.950 0.113 0.000 2.440 208 F HA 0.869 5.394 4.527 -0.004 0.000 0.328 208 F C -0.368 175.644 175.800 0.353 0.000 1.070 208 F CA -1.555 56.482 58.000 0.063 0.000 1.011 208 F CB 0.736 39.583 39.000 -0.255 0.000 1.226 208 F HN 0.073 nan 8.300 nan 0.000 0.491 209 Y N 1.801 122.386 120.300 0.476 0.000 2.480 209 Y HA 0.489 5.037 4.550 -0.004 0.000 0.329 209 Y C -2.999 173.221 175.900 0.535 0.000 1.127 209 Y CA -2.332 56.073 58.100 0.508 0.000 1.037 209 Y CB 2.299 40.955 38.460 0.326 0.000 1.320 209 Y HN 0.446 nan 8.280 nan 0.000 0.446 210 P HA 0.251 nan 4.420 nan 0.000 0.286 210 P C -0.139 177.110 177.300 -0.086 0.000 1.293 210 P CA 0.577 63.244 63.100 -0.722 0.000 0.770 210 P CB 0.701 32.050 31.700 -0.585 0.000 1.206 211 A N -0.998 121.567 122.820 -0.425 0.000 2.015 211 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 211 A C 1.048 178.589 177.584 -0.071 0.000 1.163 211 A CA 1.063 52.793 52.037 -0.511 0.000 0.646 211 A CB -1.176 17.063 19.000 -1.268 0.000 0.806 211 A HN 0.564 nan 8.150 nan 0.000 0.448 212 E N 0.079 120.185 120.200 -0.156 0.000 2.415 212 E HA 0.391 4.739 4.350 -0.003 0.000 0.260 212 E C -0.520 176.014 176.600 -0.111 0.000 1.016 212 E CA 0.408 56.721 56.400 -0.147 0.000 0.924 212 E CB -0.087 29.496 29.700 -0.196 0.000 0.961 212 E HN 0.429 nan 8.360 nan 0.000 0.459 213 I N 2.867 123.372 120.570 -0.108 0.000 3.093 213 I HA 0.413 4.581 4.170 -0.003 0.000 0.308 213 I C -1.329 174.706 176.117 -0.138 0.000 1.303 213 I CA -0.497 60.712 61.300 -0.152 0.000 0.975 213 I CB 2.405 40.177 38.000 -0.379 0.000 1.286 213 I HN 0.443 nan 8.210 nan 0.000 0.459 214 T N 5.767 120.242 114.554 -0.133 0.000 2.965 214 T HA 0.504 4.852 4.350 -0.003 0.000 0.306 214 T C -0.872 173.764 174.700 -0.107 0.000 0.991 214 T CA -0.367 61.671 62.100 -0.104 0.000 1.001 214 T CB 0.898 69.720 68.868 -0.078 0.000 0.984 214 T HN 0.250 nan 8.240 nan 0.000 0.446 215 L N 4.042 125.198 121.223 -0.111 0.000 2.282 215 L HA 0.748 5.086 4.340 -0.003 0.000 0.288 215 L C 0.472 177.281 176.870 -0.102 0.000 1.033 215 L CA -0.784 53.978 54.840 -0.129 0.000 0.807 215 L CB 1.391 43.367 42.059 -0.139 0.000 1.209 215 L HN 0.710 nan 8.230 nan 0.000 0.423 216 T N -1.891 112.595 114.554 -0.114 0.000 2.916 216 T HA 0.470 4.818 4.350 -0.003 0.000 0.298 216 T C -1.220 173.449 174.700 -0.051 0.000 1.031 216 T CA -0.695 61.380 62.100 -0.042 0.000 0.993 216 T CB 1.126 69.980 68.868 -0.023 0.000 1.045 216 T HN 0.395 nan 8.240 nan 0.000 0.454 217 W N 1.607 122.965 121.300 0.098 0.000 2.417 217 W HA 0.553 5.211 4.660 -0.003 0.000 0.317 217 W C 0.386 176.987 176.519 0.137 0.000 1.121 217 W CA -0.549 56.886 57.345 0.150 0.000 1.208 217 W CB 1.530 31.072 29.460 0.137 0.000 1.253 217 W HN 0.601 nan 8.180 nan 0.000 0.533 218 Q N 3.056 123.157 119.800 0.502 0.000 2.365 218 Q HA 0.440 4.778 4.340 -0.003 0.000 0.269 218 Q C -0.526 175.624 176.000 0.249 0.000 1.061 218 Q CA -1.242 54.728 55.803 0.279 0.000 0.816 218 Q CB 2.761 31.592 28.738 0.154 0.000 1.325 218 Q HN 0.226 nan 8.270 nan 0.000 0.446 219 R N 2.142 122.679 120.500 0.062 0.000 2.360 219 R HA 0.145 4.483 4.340 -0.003 0.000 0.318 219 R C -1.018 175.190 176.300 -0.153 0.000 0.950 219 R CA -0.076 55.897 56.100 -0.211 0.000 0.837 219 R CB 0.435 30.571 30.300 -0.274 0.000 1.165 219 R HN 0.724 nan 8.270 nan 0.000 0.458 220 D N 3.099 123.402 120.400 -0.162 0.000 2.882 220 D HA -0.209 4.429 4.640 -0.003 0.000 0.229 220 D C 0.762 177.049 176.300 -0.022 0.000 1.167 220 D CA 2.105 56.058 54.000 -0.078 0.000 0.759 220 D CB -0.861 39.887 40.800 -0.087 0.000 1.088 220 D HN 1.029 nan 8.370 nan 0.000 0.425 221 G N -0.799 108.009 108.800 0.012 0.000 2.179 221 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.220 221 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.220 221 G C -0.051 174.849 174.900 0.001 0.000 0.990 221 G CA 0.214 45.332 45.100 0.030 0.000 0.646 221 G HN 0.675 nan 8.290 nan 0.000 0.517 222 E N 0.852 121.050 120.200 -0.003 0.000 2.227 222 E HA 0.639 4.987 4.350 -0.003 0.000 0.268 222 E C -0.967 175.642 176.600 0.013 0.000 0.907 222 E CA -1.117 55.277 56.400 -0.009 0.000 0.786 222 E CB 1.651 31.346 29.700 -0.009 0.000 1.191 222 E HN -0.009 nan 8.360 nan 0.000 0.411 223 D N 1.035 121.437 120.400 0.002 0.000 2.335 223 D HA -0.014 4.624 4.640 -0.003 0.000 0.236 223 D C 0.570 176.911 176.300 0.069 0.000 1.297 223 D CA 0.188 54.210 54.000 0.036 0.000 0.906 223 D CB 0.498 41.303 40.800 0.008 0.000 1.164 223 D HN 0.448 nan 8.370 nan 0.000 0.469 224 Q N -1.149 118.711 119.800 0.100 0.000 2.089 224 Q HA 0.046 4.384 4.340 -0.003 0.000 0.227 224 Q C -0.452 175.596 176.000 0.081 0.000 0.774 224 Q CA 0.131 55.997 55.803 0.105 0.000 0.960 224 Q CB 0.458 29.295 28.738 0.165 0.000 1.179 224 Q HN 0.487 nan 8.270 nan 0.000 0.460 225 T N 2.455 117.052 114.554 0.071 0.000 2.891 225 T HA 0.039 4.387 4.350 -0.003 0.000 0.258 225 T C 0.855 175.577 174.700 0.037 0.000 0.942 225 T CA 0.069 62.202 62.100 0.054 0.000 1.200 225 T CB -0.059 68.834 68.868 0.042 0.000 0.922 225 T HN 0.072 nan 8.240 nan 0.000 0.585 226 Q N 0.902 120.722 119.800 0.034 0.000 2.155 226 Q HA 0.192 4.530 4.340 -0.003 0.000 0.273 226 Q C -0.523 175.489 176.000 0.019 0.000 0.857 226 Q CA -0.268 55.552 55.803 0.028 0.000 1.116 226 Q CB 0.328 29.078 28.738 0.019 0.000 1.209 226 Q HN 0.471 nan 8.270 nan 0.000 0.460 227 D N 1.352 121.763 120.400 0.019 0.000 2.501 227 D HA 0.088 4.726 4.640 -0.003 0.000 0.226 227 D C -0.650 175.641 176.300 -0.015 0.000 1.198 227 D CA 0.205 54.200 54.000 -0.008 0.000 0.830 227 D CB 0.987 41.780 40.800 -0.012 0.000 1.014 227 D HN 0.283 nan 8.370 nan 0.000 0.496 228 T N -0.388 114.185 114.554 0.031 0.000 2.797 228 T HA 0.282 4.630 4.350 -0.003 0.000 0.279 228 T C -0.631 174.121 174.700 0.086 0.000 0.991 228 T CA -0.637 61.505 62.100 0.070 0.000 0.979 228 T CB 1.928 70.900 68.868 0.173 0.000 0.943 228 T HN -0.110 nan 8.240 nan 0.000 0.444 229 E N 4.868 125.140 120.200 0.120 0.000 2.134 229 E HA 0.436 4.784 4.350 -0.003 0.000 0.278 229 E C -1.083 175.553 176.600 0.061 0.000 0.959 229 E CA -0.644 55.818 56.400 0.103 0.000 0.783 229 E CB 0.756 30.560 29.700 0.174 0.000 1.095 229 E HN 0.633 nan 8.360 nan 0.000 0.399 230 L N 6.012 127.180 121.223 -0.091 0.000 2.316 230 L HA 0.316 4.654 4.340 -0.003 0.000 0.280 230 L C -0.016 176.607 176.870 -0.413 0.000 1.006 230 L CA -1.072 53.630 54.840 -0.229 0.000 0.836 230 L CB 1.466 43.450 42.059 -0.124 0.000 1.221 230 L HN 0.444 nan 8.230 nan 0.000 0.418 231 V N -0.427 118.999 119.914 -0.813 0.000 3.051 231 V HA 0.296 4.414 4.120 -0.003 0.000 0.306 231 V C 0.485 176.325 176.094 -0.424 0.000 1.083 231 V CA -0.742 61.129 62.300 -0.716 0.000 1.104 231 V CB 1.042 32.199 31.823 -1.110 0.000 1.027 231 V HN 0.673 nan 8.190 nan 0.000 0.483 232 E N 1.512 121.549 120.200 -0.273 0.000 2.373 232 E HA 0.160 4.508 4.350 -0.003 0.000 0.267 232 E C 0.061 176.585 176.600 -0.125 0.000 1.032 232 E CA -0.024 56.276 56.400 -0.168 0.000 0.889 232 E CB 1.046 30.674 29.700 -0.120 0.000 0.984 232 E HN 0.917 nan 8.360 nan 0.000 0.425 233 T N 4.535 119.046 114.554 -0.071 0.000 2.934 233 T HA 0.043 4.391 4.350 -0.003 0.000 0.306 233 T C 0.439 175.173 174.700 0.057 0.000 1.042 233 T CA 0.392 62.506 62.100 0.025 0.000 1.145 233 T CB 0.147 69.031 68.868 0.027 0.000 0.982 233 T HN 0.398 nan 8.240 nan 0.000 0.544 234 R N 2.806 123.397 120.500 0.152 0.000 2.673 234 R HA 0.525 4.863 4.340 -0.003 0.000 0.281 234 R C -3.310 173.139 176.300 0.249 0.000 0.991 234 R CA -2.429 53.771 56.100 0.166 0.000 0.896 234 R CB 1.541 31.897 30.300 0.093 0.000 1.201 234 R HN 0.279 nan 8.270 nan 0.000 0.457 235 P HA 0.059 nan 4.420 nan 0.000 0.276 235 P C -0.052 177.174 177.300 -0.123 0.000 1.230 235 P CA -0.054 62.987 63.100 -0.097 0.000 0.776 235 P CB 1.648 33.324 31.700 -0.040 0.000 0.888 236 A N 3.205 125.886 122.820 -0.232 0.000 2.021 236 A HA 0.317 4.635 4.320 -0.003 0.000 0.216 236 A C 1.652 179.169 177.584 -0.112 0.000 1.163 236 A CA 1.351 53.314 52.037 -0.125 0.000 0.676 236 A CB -1.054 17.868 19.000 -0.130 0.000 0.818 236 A HN 0.675 nan 8.150 nan 0.000 0.453 237 G N -0.144 108.558 108.800 -0.162 0.000 2.201 237 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.212 237 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.212 237 G C 0.235 175.068 174.900 -0.111 0.000 0.994 237 G CA 0.726 45.758 45.100 -0.113 0.000 0.644 237 G HN 0.791 nan 8.290 nan 0.000 0.508 238 D N -0.339 119.979 120.400 -0.136 0.000 2.501 238 D HA 0.449 5.087 4.640 -0.003 0.000 0.224 238 D C 1.609 177.832 176.300 -0.129 0.000 1.202 238 D CA 0.421 54.357 54.000 -0.108 0.000 0.829 238 D CB -0.209 40.542 40.800 -0.082 0.000 1.023 238 D HN 1.533 nan 8.370 nan 0.000 0.499 239 G N 0.112 108.800 108.800 -0.187 0.000 2.176 239 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.232 239 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.232 239 G C 0.429 175.197 174.900 -0.219 0.000 0.986 239 G CA 0.380 45.370 45.100 -0.183 0.000 0.643 239 G HN 0.838 nan 8.290 nan 0.000 0.522 240 T N -1.661 112.708 114.554 -0.309 0.000 2.949 240 T HA 0.832 5.180 4.350 -0.003 0.000 0.287 240 T C -0.290 174.014 174.700 -0.659 0.000 1.034 240 T CA -0.880 61.053 62.100 -0.279 0.000 1.018 240 T CB 2.388 71.175 68.868 -0.137 0.000 1.135 240 T HN 0.406 nan 8.240 nan 0.000 0.532 241 F N -0.223 119.471 119.950 -0.425 0.000 2.618 241 F HA 0.658 5.183 4.527 -0.004 0.000 0.332 241 F C 0.315 175.544 175.800 -0.951 0.000 1.061 241 F CA -0.945 56.682 58.000 -0.622 0.000 0.974 241 F CB 2.378 41.019 39.000 -0.597 0.000 1.310 241 F HN 0.594 nan 8.300 nan 0.000 0.491 242 Q N 0.956 120.634 119.800 -0.204 0.000 2.421 242 Q HA 0.622 4.960 4.340 -0.003 0.000 0.280 242 Q C -1.461 174.756 176.000 0.362 0.000 1.085 242 Q CA -1.291 54.602 55.803 0.149 0.000 0.807 242 Q CB 3.827 32.722 28.738 0.260 0.000 1.405 242 Q HN 0.527 nan 8.270 nan 0.000 0.419 243 K N 1.322 122.003 120.400 0.468 0.000 2.575 243 K HA 0.536 4.854 4.320 -0.003 0.000 0.279 243 K C -1.974 174.666 176.600 0.066 0.000 0.969 243 K CA -0.618 55.773 56.287 0.173 0.000 0.868 243 K CB 2.043 34.658 32.500 0.193 0.000 1.457 243 K HN 0.771 nan 8.250 nan 0.000 0.426 244 W N 0.514 121.675 121.300 -0.233 0.000 3.118 244 W HA 0.797 5.455 4.660 -0.003 0.000 0.328 244 W C -2.066 174.301 176.519 -0.253 0.000 1.239 244 W CA -1.079 56.006 57.345 -0.432 0.000 1.176 244 W CB 1.376 30.168 29.460 -1.114 0.000 1.433 244 W HN 0.682 nan 8.180 nan 0.000 0.562 245 A N 1.607 124.626 122.820 0.332 0.000 2.375 245 A HA 0.798 5.116 4.320 -0.003 0.000 0.295 245 A C -1.118 176.865 177.584 0.665 0.000 1.066 245 A CA -0.416 51.856 52.037 0.392 0.000 0.722 245 A CB 1.026 20.121 19.000 0.158 0.000 1.206 245 A HN 1.197 nan 8.150 nan 0.000 0.435 246 A N 1.223 124.398 122.820 0.591 0.000 2.322 246 A HA 0.919 5.237 4.320 -0.003 0.000 0.327 246 A C -0.779 176.789 177.584 -0.027 0.000 1.134 246 A CA -0.710 51.487 52.037 0.266 0.000 0.831 246 A CB 1.652 20.688 19.000 0.060 0.000 1.288 246 A HN 2.030 nan 8.150 nan 0.000 0.472 247 V N 1.077 120.728 119.914 -0.438 0.000 2.932 247 V HA 0.534 4.652 4.120 -0.003 0.000 0.307 247 V C -1.241 174.539 176.094 -0.524 0.000 1.147 247 V CA -0.474 61.486 62.300 -0.567 0.000 0.951 247 V CB 2.292 33.503 31.823 -1.020 0.000 1.031 247 V HN 0.838 nan 8.190 nan 0.000 0.426 248 V N 6.538 126.232 119.914 -0.367 0.000 2.383 248 V HA 0.621 4.739 4.120 -0.003 0.000 0.275 248 V C 0.003 175.876 176.094 -0.369 0.000 1.036 248 V CA -0.209 61.901 62.300 -0.317 0.000 0.889 248 V CB 1.278 32.991 31.823 -0.184 0.000 0.985 248 V HN 0.917 nan 8.190 nan 0.000 0.459 249 V N 3.351 123.019 119.914 -0.411 0.000 2.823 249 V HA 0.718 4.836 4.120 -0.003 0.000 0.312 249 V C -2.816 173.188 176.094 -0.150 0.000 1.072 249 V CA -3.103 58.947 62.300 -0.416 0.000 0.937 249 V CB 1.895 33.202 31.823 -0.860 0.000 1.013 249 V HN 0.635 nan 8.190 nan 0.000 0.430 250 P HA 0.042 nan 4.420 nan 0.000 0.261 250 P C 0.176 177.505 177.300 0.050 0.000 1.183 250 P CA 0.560 63.685 63.100 0.042 0.000 0.761 250 P CB 0.404 32.154 31.700 0.082 0.000 0.785 251 S N 3.468 119.202 115.700 0.057 0.000 2.611 251 S HA 0.298 4.766 4.470 -0.003 0.000 0.317 251 S C 1.308 175.962 174.600 0.090 0.000 1.208 251 S CA 0.951 59.193 58.200 0.070 0.000 1.217 251 S CB -1.786 61.453 63.200 0.066 0.000 1.085 251 S HN 0.808 nan 8.310 nan 0.000 0.529 252 G N 4.087 112.945 108.800 0.097 0.000 2.425 252 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.177 252 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.177 252 G C 0.189 175.155 174.900 0.110 0.000 0.999 252 G CA -0.111 45.048 45.100 0.098 0.000 0.723 252 G HN 0.628 nan 8.290 nan 0.000 0.491 253 Q N -0.128 119.757 119.800 0.142 0.000 2.141 253 Q HA 0.342 4.680 4.340 -0.003 0.000 0.248 253 Q C 1.233 177.409 176.000 0.294 0.000 0.834 253 Q CA -0.216 55.699 55.803 0.187 0.000 1.096 253 Q CB 0.688 29.542 28.738 0.193 0.000 1.189 253 Q HN 0.381 nan 8.270 nan 0.000 0.471 254 E N 1.424 121.756 120.200 0.221 0.000 2.209 254 E HA -0.233 4.115 4.350 -0.003 0.000 0.196 254 E C 1.848 178.643 176.600 0.325 0.000 0.993 254 E CA 1.259 57.799 56.400 0.233 0.000 0.819 254 E CB 0.137 29.934 29.700 0.162 0.000 0.745 254 E HN 0.393 nan 8.360 nan 0.000 0.477 255 Q N 0.095 120.042 119.800 0.244 0.000 2.472 255 Q HA -0.026 4.312 4.340 -0.003 0.000 0.208 255 Q C 1.190 177.284 176.000 0.157 0.000 0.958 255 Q CA 0.774 56.692 55.803 0.191 0.000 0.932 255 Q CB 0.069 28.878 28.738 0.117 0.000 1.007 255 Q HN 0.258 nan 8.270 nan 0.000 0.508 256 R N -0.432 120.153 120.500 0.142 0.000 2.317 256 R HA 0.186 4.524 4.340 -0.003 0.000 0.208 256 R C -0.326 175.889 176.300 -0.142 0.000 0.914 256 R CA 0.057 56.136 56.100 -0.036 0.000 1.060 256 R CB 0.320 30.526 30.300 -0.156 0.000 1.015 256 R HN 0.155 nan 8.270 nan 0.000 0.498 257 Y N 0.320 120.714 120.300 0.156 0.000 2.377 257 Y HA 0.255 4.803 4.550 -0.004 0.000 0.339 257 Y C 0.418 176.572 175.900 0.424 0.000 1.011 257 Y CA -0.860 57.392 58.100 0.254 0.000 1.093 257 Y CB 1.978 40.500 38.460 0.104 0.000 1.201 257 Y HN -0.135 nan 8.280 nan 0.000 0.455 258 T N -0.713 114.206 114.554 0.608 0.000 2.848 258 T HA 0.413 4.760 4.350 -0.003 0.000 0.285 258 T C -0.857 173.964 174.700 0.202 0.000 0.995 258 T CA -0.820 61.504 62.100 0.373 0.000 0.970 258 T CB 0.922 69.910 68.868 0.199 0.000 0.976 258 T HN 0.786 nan 8.240 nan 0.000 0.441 259 c N 4.760 123.145 118.600 -0.359 0.000 2.369 259 c HA 0.494 5.062 4.570 -0.003 0.000 0.358 259 c C -0.074 173.764 174.090 -0.419 0.000 1.274 259 c CA -0.364 55.486 56.329 -0.798 0.000 1.935 259 c CB -1.010 40.776 42.510 -1.207 0.000 2.431 259 c HN 0.982 nan 8.230 nan 0.000 0.545 260 H N 4.431 123.317 119.070 -0.306 0.000 2.511 260 H HA 0.458 5.012 4.556 -0.004 0.000 0.328 260 H C -0.717 174.510 175.328 -0.169 0.000 1.044 260 H CA -0.338 55.608 56.048 -0.170 0.000 1.212 260 H CB 1.766 31.467 29.762 -0.101 0.000 1.428 260 H HN 0.514 nan 8.280 nan 0.000 0.483 261 V N 4.617 124.490 119.914 -0.069 0.000 2.384 261 V HA 0.197 4.315 4.120 -0.003 0.000 0.287 261 V C -0.238 175.831 176.094 -0.042 0.000 1.020 261 V CA -0.714 61.536 62.300 -0.083 0.000 0.850 261 V CB 1.649 33.410 31.823 -0.103 0.000 0.987 261 V HN 0.742 nan 8.190 nan 0.000 0.436 262 Q N 3.545 123.316 119.800 -0.048 0.000 2.325 262 Q HA 0.669 5.007 4.340 -0.003 0.000 0.270 262 Q C -1.125 174.867 176.000 -0.013 0.000 1.020 262 Q CA -0.567 55.221 55.803 -0.026 0.000 0.785 262 Q CB 2.484 31.201 28.738 -0.035 0.000 1.259 262 Q HN 0.882 nan 8.270 nan 0.000 0.452 263 H N -0.071 118.939 119.070 -0.100 0.000 3.046 263 H HA 0.076 4.630 4.556 -0.003 0.000 0.363 263 H C -0.032 175.269 175.328 -0.044 0.000 1.203 263 H CA -0.505 55.481 56.048 -0.102 0.000 1.169 263 H CB 1.522 31.203 29.762 -0.134 0.000 1.851 263 H HN 0.729 nan 8.280 nan 0.000 0.546 264 E N 1.993 121.955 120.200 -0.398 0.000 2.478 264 E HA 0.005 4.353 4.350 -0.003 0.000 0.198 264 E C 1.024 177.646 176.600 0.036 0.000 1.046 264 E CA 0.971 57.274 56.400 -0.162 0.000 0.870 264 E CB 0.117 29.690 29.700 -0.211 0.000 0.818 264 E HN 0.661 nan 8.360 nan 0.000 0.527 265 G N 0.835 109.820 108.800 0.309 0.000 2.880 265 G HA2 0.116 4.074 3.960 -0.003 0.000 0.209 265 G HA3 0.116 4.074 3.960 -0.003 0.000 0.209 265 G C 0.427 175.445 174.900 0.197 0.000 1.157 265 G CA -0.320 44.974 45.100 0.324 0.000 0.779 265 G HN 0.126 nan 8.290 nan 0.000 0.539 266 L N 1.682 123.007 121.223 0.170 0.000 2.264 266 L HA 0.275 4.613 4.340 -0.003 0.000 0.289 266 L C -0.918 175.988 176.870 0.059 0.000 1.044 266 L CA -1.873 53.023 54.840 0.092 0.000 0.807 266 L CB 2.099 44.202 42.059 0.073 0.000 1.192 266 L HN -0.050 nan 8.230 nan 0.000 0.425 267 P HA -0.150 nan 4.420 nan 0.000 0.215 267 P C -0.174 177.140 177.300 0.024 0.000 1.153 267 P CA 1.434 64.554 63.100 0.033 0.000 0.853 267 P CB 0.069 31.787 31.700 0.030 0.000 0.788 268 K N -0.927 119.486 120.400 0.022 0.000 2.464 268 K HA 0.462 4.780 4.320 -0.003 0.000 0.253 268 K C -3.330 173.278 176.600 0.014 0.000 0.933 268 K CA -2.837 53.460 56.287 0.016 0.000 0.801 268 K CB 0.846 33.354 32.500 0.014 0.000 1.271 268 K HN -0.218 nan 8.250 nan 0.000 0.430 269 P HA 0.059 nan 4.420 nan 0.000 0.264 269 P C -0.479 176.816 177.300 -0.008 0.000 1.183 269 P CA 0.057 63.165 63.100 0.014 0.000 0.763 269 P CB 0.346 32.070 31.700 0.040 0.000 0.807 270 L N 2.508 123.708 121.223 -0.038 0.000 2.334 270 L HA 0.374 4.712 4.340 -0.003 0.000 0.277 270 L C 0.590 177.346 176.870 -0.190 0.000 1.075 270 L CA -0.155 54.636 54.840 -0.081 0.000 0.804 270 L CB 0.852 42.871 42.059 -0.067 0.000 1.174 270 L HN 0.272 nan 8.230 nan 0.000 0.438 271 T N 4.389 118.806 114.554 -0.228 0.000 2.786 271 T HA 0.648 4.996 4.350 -0.003 0.000 0.283 271 T C -0.233 174.335 174.700 -0.220 0.000 0.992 271 T CA -0.416 61.442 62.100 -0.403 0.000 0.954 271 T CB 0.987 69.622 68.868 -0.389 0.000 0.934 271 T HN 0.279 nan 8.240 nan 0.000 0.440 272 L N 3.729 124.825 121.223 -0.212 0.000 2.323 272 L HA 0.800 5.138 4.340 -0.003 0.000 0.265 272 L C 0.006 176.887 176.870 0.018 0.000 1.012 272 L CA -1.356 53.438 54.840 -0.077 0.000 0.820 272 L CB 1.897 43.918 42.059 -0.064 0.000 1.334 272 L HN 0.556 nan 8.230 nan 0.000 0.427 273 R N 0.093 120.652 120.500 0.098 0.000 2.740 273 R HA 0.350 4.688 4.340 -0.003 0.000 0.273 273 R C -1.487 174.965 176.300 0.254 0.000 0.998 273 R CA -0.821 55.406 56.100 0.211 0.000 0.900 273 R CB 1.812 32.209 30.300 0.161 0.000 1.223 273 R HN 0.657 nan 8.270 nan 0.000 0.466 274 W N 3.620 124.998 121.300 0.129 0.000 2.181 274 W HA 0.124 4.782 4.660 -0.004 0.000 0.335 274 W C -0.585 175.946 176.519 0.020 0.000 1.310 274 W CA 0.727 58.109 57.345 0.062 0.000 1.226 274 W CB 1.001 30.471 29.460 0.017 0.000 1.155 274 W HN 0.904 nan 8.180 nan 0.000 0.565 275 E N 0.000 119.725 120.200 -0.792 0.000 2.725 275 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 275 E CA 0.000 56.042 56.400 -0.597 0.000 0.976 275 E CB 0.000 29.529 29.700 -0.284 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440