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 1im3_1_E 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 3.895 3.960 -0.109 0.000 0.244 1 G C 0.000 174.759 174.900 -0.235 0.000 0.946 1 G CA 0.000 45.024 45.100 -0.127 0.000 0.502 2 S N 0.032 115.580 115.700 -0.254 0.000 2.632 2 S HA 0.762 5.167 4.470 -0.109 0.000 0.271 2 S C -0.464 173.873 174.600 -0.438 0.000 1.260 2 S CA -0.389 57.690 58.200 -0.203 0.000 1.010 2 S CB 1.252 64.397 63.200 -0.093 0.000 0.965 2 S HN 0.699 nan 8.310 nan 0.000 0.534 3 H N -0.087 118.986 119.070 0.005 0.000 2.907 3 H HA 0.751 5.239 4.556 -0.113 0.000 0.361 3 H C -0.555 174.762 175.328 -0.019 0.000 1.194 3 H CA -0.614 55.423 56.048 -0.018 0.000 1.152 3 H CB 1.999 31.715 29.762 -0.077 0.000 1.867 3 H HN 0.902 nan 8.280 nan 0.000 0.561 4 S N 0.642 116.436 115.700 0.157 0.000 2.556 4 S HA 0.573 4.977 4.470 -0.109 0.000 0.271 4 S C -0.835 173.848 174.600 0.139 0.000 1.135 4 S CA -0.965 57.306 58.200 0.119 0.000 0.858 4 S CB 2.648 65.905 63.200 0.096 0.000 1.114 4 S HN 0.599 nan 8.310 nan 0.000 0.468 5 M N 2.285 121.973 119.600 0.146 0.000 2.393 5 M HA 0.657 5.072 4.480 -0.109 0.000 0.316 5 M C -1.531 174.840 176.300 0.119 0.000 1.087 5 M CA -0.358 55.045 55.300 0.172 0.000 0.937 5 M CB 1.502 34.236 32.600 0.222 0.000 1.668 5 M HN 0.803 nan 8.290 nan 0.000 0.438 6 R N 3.438 123.941 120.500 0.005 0.000 2.651 6 R HA 0.425 4.700 4.340 -0.109 0.000 0.278 6 R C -2.144 173.816 176.300 -0.568 0.000 1.010 6 R CA -0.629 55.310 56.100 -0.268 0.000 0.896 6 R CB 1.983 32.008 30.300 -0.458 0.000 1.211 6 R HN 0.700 nan 8.270 nan 0.000 0.456 7 Y N 1.375 121.329 120.300 -0.577 0.000 2.352 7 Y HA 0.499 4.989 4.550 -0.100 0.000 0.339 7 Y C -0.343 174.883 175.900 -1.125 0.000 0.992 7 Y CA -0.559 57.082 58.100 -0.764 0.000 1.100 7 Y CB 1.481 39.454 38.460 -0.813 0.000 1.192 7 Y HN 0.372 nan 8.280 nan 0.000 0.458 8 F N 3.888 123.498 119.950 -0.567 0.000 2.493 8 F HA 0.566 5.104 4.527 0.019 0.000 0.329 8 F C -1.153 174.265 175.800 -0.637 0.000 1.126 8 F CA -1.071 56.680 58.000 -0.414 0.000 0.937 8 F CB 1.012 39.898 39.000 -0.191 0.000 1.146 8 F HN 0.206 nan 8.300 nan 0.000 0.442 9 F N 0.901 120.918 119.950 0.111 0.000 2.493 9 F HA 0.619 5.092 4.527 -0.091 0.000 0.329 9 F C -0.063 175.726 175.800 -0.019 0.000 1.126 9 F CA -0.867 57.150 58.000 0.028 0.000 0.937 9 F CB 2.225 41.389 39.000 0.272 0.000 1.146 9 F HN 0.221 nan 8.300 nan 0.000 0.442 10 T N 1.503 116.073 114.554 0.027 0.000 2.812 10 T HA 0.461 4.745 4.350 -0.109 0.000 0.282 10 T C -0.827 173.893 174.700 0.034 0.000 0.990 10 T CA -0.765 61.339 62.100 0.007 0.000 0.960 10 T CB 1.617 70.474 68.868 -0.019 0.000 0.948 10 T HN 0.502 nan 8.240 nan 0.000 0.438 11 S N 2.386 118.123 115.700 0.062 0.000 2.561 11 S HA 0.668 5.073 4.470 -0.109 0.000 0.303 11 S C -0.808 173.860 174.600 0.114 0.000 1.110 11 S CA -0.550 57.755 58.200 0.175 0.000 1.034 11 S CB 0.633 63.969 63.200 0.227 0.000 1.010 11 S HN 0.493 nan 8.310 nan 0.000 0.482 12 V N 4.966 124.952 119.914 0.119 0.000 2.407 12 V HA 0.463 4.518 4.120 -0.109 0.000 0.291 12 V C 0.336 176.484 176.094 0.090 0.000 1.018 12 V CA -0.894 61.454 62.300 0.081 0.000 0.842 12 V CB 1.424 33.272 31.823 0.043 0.000 0.996 12 V HN 0.972 nan 8.190 nan 0.000 0.426 13 S N 5.216 120.974 115.700 0.097 0.000 2.572 13 S HA 0.473 4.877 4.470 -0.109 0.000 0.279 13 S C 0.097 174.729 174.600 0.052 0.000 1.341 13 S CA -0.509 57.746 58.200 0.092 0.000 1.043 13 S CB 0.603 63.879 63.200 0.127 0.000 0.887 13 S HN 0.734 nan 8.310 nan 0.000 0.516 14 R N 1.340 121.870 120.500 0.050 0.000 2.653 14 R HA 0.288 4.562 4.340 -0.109 0.000 0.269 14 R C -3.040 173.279 176.300 0.031 0.000 1.603 14 R CA -1.612 54.506 56.100 0.030 0.000 1.671 14 R CB 0.773 31.091 30.300 0.030 0.000 1.300 14 R HN 0.462 nan 8.270 nan 0.000 0.668 15 P HA -0.121 nan 4.420 nan 0.000 0.257 15 P C 0.933 178.248 177.300 0.025 0.000 1.162 15 P CA 1.508 64.629 63.100 0.035 0.000 0.762 15 P CB 0.522 32.245 31.700 0.039 0.000 0.753 16 G N 3.459 112.274 108.800 0.025 0.000 2.189 16 G HA2 -0.335 3.560 3.960 -0.109 0.000 0.267 16 G HA3 -0.335 3.560 3.960 -0.109 0.000 0.267 16 G C 0.629 175.539 174.900 0.017 0.000 0.975 16 G CA -0.057 45.054 45.100 0.019 0.000 0.644 16 G HN 0.598 nan 8.290 nan 0.000 0.537 17 R N -0.003 120.508 120.500 0.019 0.000 2.748 17 R HA 0.498 4.773 4.340 -0.109 0.000 0.395 17 R C 1.080 177.394 176.300 0.023 0.000 1.128 17 R CA 0.314 56.424 56.100 0.018 0.000 1.042 17 R CB 0.497 30.806 30.300 0.014 0.000 1.392 17 R HN 1.414 nan 8.270 nan 0.000 0.582 18 G N 1.040 109.855 108.800 0.026 0.000 2.660 18 G HA2 -0.211 3.684 3.960 -0.109 0.000 0.247 18 G HA3 -0.211 3.684 3.960 -0.109 0.000 0.247 18 G C -0.660 174.264 174.900 0.040 0.000 1.328 18 G CA -0.967 44.151 45.100 0.031 0.000 0.884 18 G HN 0.153 nan 8.290 nan 0.000 0.531 19 E N 0.854 121.082 120.200 0.047 0.000 2.438 19 E HA 0.270 4.555 4.350 -0.109 0.000 0.261 19 E C -1.871 174.777 176.600 0.079 0.000 1.103 19 E CA -0.705 55.731 56.400 0.061 0.000 0.959 19 E CB -0.042 29.697 29.700 0.065 0.000 0.958 19 E HN 0.278 nan 8.360 nan 0.000 0.447 20 P HA 0.058 nan 4.420 nan 0.000 0.269 20 P C -0.258 177.136 177.300 0.156 0.000 1.209 20 P CA -0.105 63.068 63.100 0.121 0.000 0.776 20 P CB 0.455 32.241 31.700 0.143 0.000 0.876 21 R N 2.847 123.433 120.500 0.144 0.000 2.267 21 R HA 0.371 4.646 4.340 -0.109 0.000 0.319 21 R C -1.457 174.996 176.300 0.254 0.000 1.067 21 R CA -0.051 56.143 56.100 0.157 0.000 0.936 21 R CB -0.916 29.437 30.300 0.088 0.000 1.006 21 R HN 0.377 nan 8.270 nan 0.000 0.452 22 F N 6.663 126.698 119.950 0.141 0.000 2.467 22 F HA 0.557 5.027 4.527 -0.095 0.000 0.336 22 F C -1.217 174.719 175.800 0.228 0.000 1.123 22 F CA -1.054 57.073 58.000 0.211 0.000 0.964 22 F CB 1.016 40.186 39.000 0.284 0.000 1.136 22 F HN 0.319 nan 8.300 nan 0.000 0.447 23 I N 5.905 126.234 120.570 -0.402 0.000 2.466 23 I HA 0.561 4.666 4.170 -0.109 0.000 0.289 23 I C -0.559 175.249 176.117 -0.515 0.000 1.026 23 I CA -0.716 60.390 61.300 -0.323 0.000 1.078 23 I CB 1.181 39.093 38.000 -0.147 0.000 1.249 23 I HN 0.758 nan 8.210 nan 0.000 0.429 24 A N 6.758 129.374 122.820 -0.342 0.000 2.355 24 A HA 0.890 5.145 4.320 -0.109 0.000 0.317 24 A C -0.631 176.860 177.584 -0.154 0.000 1.094 24 A CA -0.526 51.342 52.037 -0.282 0.000 0.764 24 A CB 1.919 20.890 19.000 -0.050 0.000 1.230 24 A HN 0.606 nan 8.150 nan 0.000 0.448 25 V N -0.599 119.206 119.914 -0.182 0.000 2.925 25 V HA 0.986 5.040 4.120 -0.109 0.000 0.311 25 V C 0.005 176.045 176.094 -0.091 0.000 1.104 25 V CA -0.145 62.094 62.300 -0.101 0.000 0.954 25 V CB 1.535 33.355 31.823 -0.006 0.000 1.022 25 V HN 1.507 nan 8.190 nan 0.000 0.427 26 G N 1.682 110.285 108.800 -0.328 0.000 2.513 26 G HA2 0.717 4.611 3.960 -0.109 0.000 0.317 26 G HA3 0.717 4.611 3.960 -0.109 0.000 0.317 26 G C -1.987 172.713 174.900 -0.333 0.000 1.277 26 G CA -0.631 44.105 45.100 -0.607 0.000 0.955 26 G HN 0.689 nan 8.290 nan 0.000 0.484 27 Y N 0.302 120.649 120.300 0.079 0.000 2.512 27 Y HA 0.562 5.075 4.550 -0.061 0.000 0.348 27 Y C -0.214 175.932 175.900 0.410 0.000 0.990 27 Y CA -0.805 57.516 58.100 0.369 0.000 1.033 27 Y CB 2.993 41.648 38.460 0.326 0.000 1.259 27 Y HN 0.377 nan 8.280 nan 0.000 0.461 28 V N 4.092 124.337 119.914 0.551 0.000 2.407 28 V HA 0.307 4.362 4.120 -0.109 0.000 0.291 28 V C -0.382 175.931 176.094 0.364 0.000 1.018 28 V CA -0.777 61.708 62.300 0.309 0.000 0.842 28 V CB 0.855 32.734 31.823 0.094 0.000 0.996 28 V HN 0.984 nan 8.190 nan 0.000 0.426 29 D N 3.203 123.781 120.400 0.297 0.000 3.608 29 D HA -0.231 4.343 4.640 -0.109 0.000 0.152 29 D C 0.568 177.061 176.300 0.321 0.000 0.971 29 D CA 1.748 55.906 54.000 0.264 0.000 1.072 29 D CB -0.273 40.706 40.800 0.300 0.000 0.507 29 D HN 0.698 nan 8.370 nan 0.000 0.520 30 D N 0.764 121.374 120.400 0.349 0.000 2.336 30 D HA 0.103 4.678 4.640 -0.109 0.000 0.228 30 D C -0.132 176.601 176.300 0.722 0.000 1.120 30 D CA 0.507 54.767 54.000 0.433 0.000 0.839 30 D CB 0.098 41.014 40.800 0.195 0.000 0.932 30 D HN 0.066 nan 8.370 nan 0.000 0.509 31 T N 0.965 115.924 114.554 0.676 0.000 2.791 31 T HA 0.158 4.443 4.350 -0.109 0.000 0.288 31 T C 0.017 174.876 174.700 0.264 0.000 0.999 31 T CA -0.578 61.820 62.100 0.497 0.000 0.952 31 T CB 2.525 71.678 68.868 0.475 0.000 0.938 31 T HN -0.041 nan 8.240 nan 0.000 0.444 32 Q N 2.453 122.142 119.800 -0.185 0.000 2.332 32 Q HA 0.278 4.553 4.340 -0.109 0.000 0.263 32 Q C -0.171 175.725 176.000 -0.173 0.000 0.979 32 Q CA -0.127 55.281 55.803 -0.658 0.000 0.885 32 Q CB 0.338 28.604 28.738 -0.785 0.000 1.218 32 Q HN 0.828 nan 8.270 nan 0.000 0.405 33 F N 2.357 122.109 119.950 -0.330 0.000 2.834 33 F HA 0.310 4.766 4.527 -0.118 0.000 0.332 33 F C -0.461 175.196 175.800 -0.238 0.000 1.056 33 F CA -0.360 57.402 58.000 -0.398 0.000 1.178 33 F CB 0.280 38.898 39.000 -0.637 0.000 1.037 33 F HN 0.195 nan 8.300 nan 0.000 0.580 34 V N 0.424 119.880 119.914 -0.762 0.000 3.159 34 V HA 0.934 4.988 4.120 -0.109 0.000 0.308 34 V C -1.063 174.879 176.094 -0.254 0.000 1.190 34 V CA -1.171 60.901 62.300 -0.380 0.000 1.037 34 V CB 1.977 33.601 31.823 -0.332 0.000 1.060 34 V HN 0.601 nan 8.190 nan 0.000 0.437 35 R N 1.149 121.611 120.500 -0.064 0.000 2.690 35 R HA 0.825 5.100 4.340 -0.109 0.000 0.269 35 R C -2.075 174.306 176.300 0.134 0.000 1.037 35 R CA -0.585 55.505 56.100 -0.017 0.000 0.877 35 R CB 1.465 31.718 30.300 -0.079 0.000 1.255 35 R HN 1.052 nan 8.270 nan 0.000 0.467 36 F N 1.252 121.194 119.950 -0.014 0.000 2.574 36 F HA 0.503 4.962 4.527 -0.113 0.000 0.313 36 F C -1.663 174.167 175.800 0.049 0.000 1.130 36 F CA -0.619 57.418 58.000 0.062 0.000 0.936 36 F CB 2.419 41.521 39.000 0.171 0.000 1.219 36 F HN 0.726 nan 8.300 nan 0.000 0.445 37 D N 2.861 122.870 120.400 -0.651 0.000 2.505 37 D HA 0.181 4.756 4.640 -0.109 0.000 0.250 37 D C 0.667 176.653 176.300 -0.524 0.000 1.164 37 D CA 0.026 53.807 54.000 -0.366 0.000 0.870 37 D CB 2.011 42.670 40.800 -0.235 0.000 1.160 37 D HN 0.547 nan 8.370 nan 0.000 0.549 38 S N 2.635 118.294 115.700 -0.068 0.000 2.440 38 S HA -0.190 4.215 4.470 -0.109 0.000 0.238 38 S C 0.920 175.519 174.600 -0.003 0.000 1.010 38 S CA 0.999 59.267 58.200 0.114 0.000 0.972 38 S CB 0.074 63.498 63.200 0.374 0.000 0.774 38 S HN 0.388 nan 8.310 nan 0.000 0.501 39 D N 1.647 122.021 120.400 -0.043 0.000 2.354 39 D HA 0.457 5.032 4.640 -0.109 0.000 0.209 39 D C 0.839 177.092 176.300 -0.077 0.000 1.015 39 D CA 0.573 54.551 54.000 -0.037 0.000 0.867 39 D CB 0.180 40.970 40.800 -0.017 0.000 0.933 39 D HN 0.601 nan 8.370 nan 0.000 0.520 40 A N 0.311 123.043 122.820 -0.147 0.000 2.313 40 A HA 0.566 4.821 4.320 -0.109 0.000 0.261 40 A C 1.477 178.992 177.584 -0.114 0.000 1.090 40 A CA 0.291 52.245 52.037 -0.139 0.000 0.807 40 A CB 0.640 19.528 19.000 -0.186 0.000 1.055 40 A HN 0.116 nan 8.150 nan 0.000 0.492 41 A N 0.393 123.163 122.820 -0.082 0.000 1.970 41 A HA 0.024 4.279 4.320 -0.109 0.000 0.216 41 A C 2.407 179.962 177.584 -0.048 0.000 1.170 41 A CA 1.961 53.966 52.037 -0.054 0.000 0.645 41 A CB -1.076 17.899 19.000 -0.042 0.000 0.816 41 A HN 1.667 nan 8.150 nan 0.000 0.447 42 S N -1.330 114.330 115.700 -0.067 0.000 2.370 42 S HA -0.244 4.160 4.470 -0.109 0.000 0.226 42 S C 0.992 175.592 174.600 -0.001 0.000 1.033 42 S CA 1.517 59.692 58.200 -0.042 0.000 1.011 42 S CB -0.387 62.777 63.200 -0.060 0.000 0.852 42 S HN 0.547 nan 8.310 nan 0.000 0.457 43 Q N 0.257 120.037 119.800 -0.033 0.000 2.481 43 Q HA -0.129 4.146 4.340 -0.109 0.000 0.272 43 Q C -0.487 175.701 176.000 0.314 0.000 1.157 43 Q CA 1.039 56.909 55.803 0.111 0.000 0.935 43 Q CB -1.646 27.171 28.738 0.132 0.000 1.338 43 Q HN 0.770 nan 8.270 nan 0.000 0.494 44 R N -0.592 120.054 120.500 0.244 0.000 2.771 44 R HA 0.569 4.843 4.340 -0.109 0.000 0.274 44 R C -0.034 176.516 176.300 0.416 0.000 0.987 44 R CA -1.243 55.050 56.100 0.321 0.000 0.908 44 R CB 1.032 31.424 30.300 0.155 0.000 1.213 44 R HN 0.093 nan 8.270 nan 0.000 0.468 45 M N 2.004 121.871 119.600 0.446 0.000 2.238 45 M HA 0.086 4.500 4.480 -0.109 0.000 0.350 45 M C -0.749 175.754 176.300 0.338 0.000 1.321 45 M CA 1.086 56.653 55.300 0.445 0.000 1.097 45 M CB 0.374 33.204 32.600 0.384 0.000 1.713 45 M HN 0.393 nan 8.290 nan 0.000 0.455 46 E N 6.245 126.562 120.200 0.195 0.000 2.244 46 E HA 0.545 4.829 4.350 -0.109 0.000 0.266 46 E C -2.553 174.050 176.600 0.004 0.000 0.914 46 E CA -2.194 54.187 56.400 -0.031 0.000 0.794 46 E CB 1.154 30.803 29.700 -0.085 0.000 1.210 46 E HN 0.454 nan 8.360 nan 0.000 0.414 47 P HA 0.188 nan 4.420 nan 0.000 0.279 47 P C -0.238 176.995 177.300 -0.112 0.000 1.239 47 P CA -0.365 62.709 63.100 -0.044 0.000 0.789 47 P CB 0.934 32.528 31.700 -0.177 0.000 0.933 48 R N 0.811 121.231 120.500 -0.134 0.000 2.531 48 R HA 0.489 4.764 4.340 -0.109 0.000 0.316 48 R C 0.005 176.184 176.300 -0.202 0.000 0.955 48 R CA -0.196 55.804 56.100 -0.166 0.000 1.120 48 R CB 0.778 30.969 30.300 -0.182 0.000 1.361 48 R HN 0.530 nan 8.270 nan 0.000 0.534 49 A N 1.080 123.719 122.820 -0.302 0.000 2.449 49 A HA 0.617 4.871 4.320 -0.109 0.000 0.302 49 A C -2.247 175.051 177.584 -0.476 0.000 1.048 49 A CA -1.315 50.450 52.037 -0.454 0.000 0.708 49 A CB 1.988 20.487 19.000 -0.835 0.000 1.274 49 A HN -0.194 nan 8.150 nan 0.000 0.410 50 P HA -0.155 nan 4.420 nan 0.000 0.215 50 P C 1.432 178.690 177.300 -0.071 0.000 1.153 50 P CA 1.733 64.760 63.100 -0.122 0.000 0.853 50 P CB -0.086 31.608 31.700 -0.009 0.000 0.788 51 W N -0.867 120.452 121.300 0.030 0.000 2.468 51 W HA -0.007 4.580 4.660 -0.121 0.000 0.262 51 W C 1.256 177.802 176.519 0.045 0.000 1.241 51 W CA 0.094 57.456 57.345 0.028 0.000 1.232 51 W CB -1.379 28.080 29.460 -0.001 0.000 1.124 51 W HN -0.049 nan 8.180 nan 0.000 0.597 52 I N 1.539 121.951 120.570 -0.263 0.000 3.226 52 I HA -0.040 4.065 4.170 -0.109 0.000 0.277 52 I C 2.142 178.389 176.117 0.217 0.000 1.243 52 I CA 0.936 62.197 61.300 -0.065 0.000 1.459 52 I CB -0.299 37.581 38.000 -0.199 0.000 1.093 52 I HN -0.133 nan 8.210 nan 0.000 0.453 53 E N 0.293 120.591 120.200 0.163 0.000 2.409 53 E HA -0.231 4.053 4.350 -0.109 0.000 0.198 53 E C 1.523 178.264 176.600 0.235 0.000 1.024 53 E CA 0.778 57.311 56.400 0.222 0.000 0.861 53 E CB -0.059 29.671 29.700 0.051 0.000 0.788 53 E HN 0.708 nan 8.360 nan 0.000 0.521 54 Q N 0.696 120.611 119.800 0.191 0.000 2.444 54 Q HA 0.050 4.324 4.340 -0.109 0.000 0.206 54 Q C 0.053 176.153 176.000 0.168 0.000 0.948 54 Q CA 0.322 56.224 55.803 0.165 0.000 0.946 54 Q CB 0.191 29.012 28.738 0.139 0.000 1.027 54 Q HN -0.010 nan 8.270 nan 0.000 0.513 55 E N 1.762 122.068 120.200 0.177 0.000 2.313 55 E HA 0.257 4.542 4.350 -0.109 0.000 0.276 55 E C 0.244 176.999 176.600 0.259 0.000 1.031 55 E CA 0.090 56.512 56.400 0.037 0.000 0.857 55 E CB 1.164 30.506 29.700 -0.597 0.000 1.040 55 E HN 0.355 nan 8.360 nan 0.000 0.408 56 G N 2.643 111.574 108.800 0.218 0.000 2.653 56 G HA2 0.135 4.030 3.960 -0.109 0.000 0.265 56 G HA3 0.135 4.030 3.960 -0.109 0.000 0.265 56 G C -1.599 173.540 174.900 0.398 0.000 1.237 56 G CA -0.903 44.367 45.100 0.283 0.000 0.946 56 G HN 0.296 nan 8.290 nan 0.000 0.522 57 P HA -0.070 nan 4.420 nan 0.000 0.216 57 P C 1.317 178.784 177.300 0.279 0.000 1.150 57 P CA 1.279 64.584 63.100 0.342 0.000 0.837 57 P CB 0.208 32.036 31.700 0.214 0.000 0.786 58 E N -1.727 118.600 120.200 0.212 0.000 2.106 58 E HA -0.198 4.087 4.350 -0.109 0.000 0.192 58 E C 1.931 178.604 176.600 0.123 0.000 0.984 58 E CA 0.862 57.353 56.400 0.151 0.000 0.806 58 E CB -1.218 28.561 29.700 0.132 0.000 0.750 58 E HN 0.352 nan 8.360 nan 0.000 0.458 59 Y N -0.258 120.035 120.300 -0.013 0.000 2.097 59 Y HA -0.267 4.216 4.550 -0.112 0.000 0.282 59 Y C 1.570 177.307 175.900 -0.271 0.000 1.152 59 Y CA 1.742 59.723 58.100 -0.198 0.000 1.136 59 Y CB -0.331 37.935 38.460 -0.325 0.000 0.975 59 Y HN 0.053 nan 8.280 nan 0.000 0.498 60 W N 0.890 122.340 121.300 0.250 0.000 2.388 60 W HA -0.160 4.431 4.660 -0.115 0.000 0.294 60 W C 2.146 178.677 176.519 0.020 0.000 1.212 60 W CA 1.092 58.514 57.345 0.128 0.000 1.271 60 W CB -0.342 29.224 29.460 0.176 0.000 1.126 60 W HN 0.084 nan 8.180 nan 0.000 0.535 61 D N -0.528 119.993 120.400 0.203 0.000 2.144 61 D HA -0.100 4.474 4.640 -0.109 0.000 0.200 61 D C 2.381 178.684 176.300 0.005 0.000 0.978 61 D CA 1.739 55.804 54.000 0.108 0.000 0.833 61 D CB -1.032 39.825 40.800 0.094 0.000 0.961 61 D HN 0.246 nan 8.370 nan 0.000 0.470 62 G N 1.193 109.954 108.800 -0.065 0.000 2.404 62 G HA2 -0.223 3.671 3.960 -0.109 0.000 0.215 62 G HA3 -0.223 3.671 3.960 -0.109 0.000 0.215 62 G C 1.540 176.310 174.900 -0.216 0.000 1.174 62 G CA 0.436 45.450 45.100 -0.143 0.000 0.780 62 G HN 0.126 nan 8.290 nan 0.000 0.537 63 E N 0.498 120.503 120.200 -0.325 0.000 2.106 63 E HA -0.072 4.213 4.350 -0.109 0.000 0.192 63 E C 2.736 179.234 176.600 -0.171 0.000 0.984 63 E CA 1.165 57.366 56.400 -0.332 0.000 0.806 63 E CB -0.746 28.659 29.700 -0.492 0.000 0.750 63 E HN 0.319 nan 8.360 nan 0.000 0.458 64 T N 1.169 115.691 114.554 -0.055 0.000 2.708 64 T HA -0.155 4.130 4.350 -0.109 0.000 0.266 64 T C 1.961 176.588 174.700 -0.122 0.000 1.037 64 T CA 1.484 63.573 62.100 -0.018 0.000 1.146 64 T CB -0.076 68.854 68.868 0.104 0.000 0.865 64 T HN 0.161 nan 8.240 nan 0.000 0.435 65 R N 1.090 121.534 120.500 -0.094 0.000 2.073 65 R HA -0.063 4.212 4.340 -0.109 0.000 0.234 65 R C 2.304 178.519 176.300 -0.141 0.000 1.134 65 R CA 1.462 57.500 56.100 -0.103 0.000 0.952 65 R CB -0.064 30.193 30.300 -0.072 0.000 0.850 65 R HN 0.292 nan 8.270 nan 0.000 0.433 66 K N -0.108 120.199 120.400 -0.155 0.000 2.057 66 K HA -0.099 4.155 4.320 -0.109 0.000 0.207 66 K C 2.030 178.523 176.600 -0.179 0.000 1.049 66 K CA 1.335 57.538 56.287 -0.139 0.000 0.931 66 K CB -0.220 32.179 32.500 -0.168 0.000 0.714 66 K HN 0.077 nan 8.250 nan 0.000 0.440 67 V N 1.897 121.628 119.914 -0.304 0.000 2.427 67 V HA -0.239 3.815 4.120 -0.109 0.000 0.248 67 V C 1.842 177.670 176.094 -0.443 0.000 1.051 67 V CA 1.731 63.816 62.300 -0.358 0.000 1.048 67 V CB -0.182 31.447 31.823 -0.324 0.000 0.666 67 V HN 0.264 nan 8.190 nan 0.000 0.456 68 K N -0.041 120.058 120.400 -0.502 0.000 2.097 68 K HA -0.107 4.147 4.320 -0.109 0.000 0.206 68 K C 2.223 178.634 176.600 -0.315 0.000 1.049 68 K CA 1.420 57.435 56.287 -0.453 0.000 0.933 68 K CB -0.394 31.943 32.500 -0.273 0.000 0.717 68 K HN 0.551 nan 8.250 nan 0.000 0.442 69 A N 0.987 123.683 122.820 -0.207 0.000 1.930 69 A HA -0.182 4.073 4.320 -0.109 0.000 0.217 69 A C 1.670 179.132 177.584 -0.203 0.000 1.175 69 A CA 1.491 53.430 52.037 -0.164 0.000 0.627 69 A CB -0.667 18.267 19.000 -0.110 0.000 0.815 69 A HN 0.259 nan 8.150 nan 0.000 0.443 70 H N -0.670 118.173 119.070 -0.378 0.000 2.387 70 H HA -0.070 4.420 4.556 -0.109 0.000 0.299 70 H C 2.581 177.541 175.328 -0.613 0.000 1.090 70 H CA 1.421 57.190 56.048 -0.465 0.000 1.332 70 H CB -0.321 29.192 29.762 -0.415 0.000 1.386 70 H HN 0.492 nan 8.280 nan 0.000 0.516 71 S N -0.299 114.930 115.700 -0.784 0.000 2.370 71 S HA -0.189 4.215 4.470 -0.109 0.000 0.226 71 S C 1.986 176.315 174.600 -0.450 0.000 1.033 71 S CA 1.229 58.714 58.200 -1.193 0.000 1.011 71 S CB 0.025 62.575 63.200 -1.084 0.000 0.852 71 S HN 0.378 nan 8.310 nan 0.000 0.457 72 Q N 0.426 120.039 119.800 -0.311 0.000 2.123 72 Q HA -0.040 4.235 4.340 -0.109 0.000 0.199 72 Q C 2.565 178.487 176.000 -0.130 0.000 0.966 72 Q CA 1.820 57.521 55.803 -0.169 0.000 0.845 72 Q CB -1.312 27.342 28.738 -0.140 0.000 0.907 72 Q HN 0.883 nan 8.270 nan 0.000 0.439 73 T N -1.660 112.783 114.554 -0.186 0.000 2.821 73 T HA -0.142 4.142 4.350 -0.109 0.000 0.267 73 T C 1.628 176.304 174.700 -0.040 0.000 1.046 73 T CA 1.204 63.216 62.100 -0.147 0.000 1.139 73 T CB -0.282 68.447 68.868 -0.232 0.000 0.871 73 T HN 0.192 nan 8.240 nan 0.000 0.454 74 H N 1.014 120.075 119.070 -0.016 0.000 2.423 74 H HA 0.195 4.685 4.556 -0.110 0.000 0.297 74 H C 2.519 177.879 175.328 0.055 0.000 1.075 74 H CA 1.202 57.298 56.048 0.080 0.000 1.342 74 H CB -0.264 29.605 29.762 0.179 0.000 1.395 74 H HN 0.415 nan 8.280 nan 0.000 0.530 75 R N 0.437 121.014 120.500 0.128 0.000 2.081 75 R HA -0.085 4.190 4.340 -0.109 0.000 0.235 75 R C 2.081 178.406 176.300 0.042 0.000 1.131 75 R CA 1.141 57.287 56.100 0.077 0.000 0.960 75 R CB -0.061 30.256 30.300 0.028 0.000 0.856 75 R HN 0.061 nan 8.270 nan 0.000 0.436 76 V N 1.483 121.406 119.914 0.015 0.000 2.358 76 V HA -0.216 3.838 4.120 -0.109 0.000 0.246 76 V C 1.640 177.711 176.094 -0.039 0.000 1.047 76 V CA 1.934 64.222 62.300 -0.020 0.000 1.035 76 V CB -0.457 31.345 31.823 -0.035 0.000 0.658 76 V HN 0.353 nan 8.190 nan 0.000 0.452 77 D N 0.339 120.744 120.400 0.008 0.000 2.104 77 D HA -0.172 4.402 4.640 -0.109 0.000 0.194 77 D C 2.142 178.373 176.300 -0.115 0.000 0.994 77 D CA 1.302 55.282 54.000 -0.034 0.000 0.830 77 D CB -0.345 40.544 40.800 0.149 0.000 0.959 77 D HN 0.336 nan 8.370 nan 0.000 0.452 78 L N 0.534 121.749 121.223 -0.013 0.000 2.042 78 L HA -0.138 4.137 4.340 -0.109 0.000 0.210 78 L C 2.572 179.394 176.870 -0.080 0.000 1.076 78 L CA 1.564 56.403 54.840 -0.002 0.000 0.749 78 L CB -0.643 41.475 42.059 0.098 0.000 0.893 78 L HN 0.105 nan 8.230 nan 0.000 0.432 79 G N -1.248 107.503 108.800 -0.082 0.000 2.402 79 G HA2 -0.198 3.697 3.960 -0.109 0.000 0.216 79 G HA3 -0.198 3.697 3.960 -0.109 0.000 0.216 79 G C 1.568 176.341 174.900 -0.212 0.000 1.162 79 G CA 1.102 46.140 45.100 -0.104 0.000 0.777 79 G HN 0.295 nan 8.290 nan 0.000 0.539 80 T N 1.484 115.855 114.554 -0.304 0.000 2.746 80 T HA -0.040 4.245 4.350 -0.109 0.000 0.267 80 T C 2.417 176.621 174.700 -0.828 0.000 1.039 80 T CA 0.907 62.676 62.100 -0.551 0.000 1.142 80 T CB -0.185 68.339 68.868 -0.574 0.000 0.866 80 T HN 0.138 nan 8.240 nan 0.000 0.444 81 L N 0.432 121.245 121.223 -0.685 0.000 2.109 81 L HA 0.024 4.298 4.340 -0.109 0.000 0.207 81 L C 2.884 179.534 176.870 -0.367 0.000 1.086 81 L CA 1.037 55.449 54.840 -0.714 0.000 0.760 81 L CB -0.466 40.906 42.059 -1.146 0.000 0.910 81 L HN 0.124 nan 8.230 nan 0.000 0.437 82 R N 0.404 120.744 120.500 -0.268 0.000 2.105 82 R HA -0.155 4.119 4.340 -0.109 0.000 0.239 82 R C 2.133 178.393 176.300 -0.067 0.000 1.135 82 R CA 1.556 57.582 56.100 -0.122 0.000 0.967 82 R CB -0.413 29.839 30.300 -0.081 0.000 0.861 82 R HN 0.411 nan 8.270 nan 0.000 0.442 83 G N -0.112 108.605 108.800 -0.139 0.000 2.414 83 G HA2 -0.251 3.644 3.960 -0.109 0.000 0.215 83 G HA3 -0.251 3.644 3.960 -0.109 0.000 0.215 83 G C 0.997 175.908 174.900 0.017 0.000 1.188 83 G CA 0.445 45.501 45.100 -0.074 0.000 0.783 83 G HN 0.283 nan 8.290 nan 0.000 0.537 84 Y N -0.073 120.116 120.300 -0.185 0.000 2.241 84 Y HA -0.071 4.413 4.550 -0.110 0.000 0.286 84 Y C 1.945 177.622 175.900 -0.372 0.000 1.166 84 Y CA 0.134 58.047 58.100 -0.313 0.000 1.203 84 Y CB -0.748 37.430 38.460 -0.469 0.000 0.977 84 Y HN 0.320 nan 8.280 nan 0.000 0.529 85 Y N -0.078 120.279 120.300 0.095 0.000 2.524 85 Y HA 0.188 4.673 4.550 -0.108 0.000 0.266 85 Y C 0.463 176.390 175.900 0.046 0.000 1.180 85 Y CA -0.815 57.332 58.100 0.078 0.000 1.244 85 Y CB -0.645 37.880 38.460 0.109 0.000 1.125 85 Y HN 0.096 nan 8.280 nan 0.000 0.524 86 N N 1.923 120.696 118.700 0.121 0.000 2.699 86 N HA -0.244 4.431 4.740 -0.109 0.000 0.256 86 N C -0.568 174.995 175.510 0.089 0.000 0.993 86 N CA 0.762 53.861 53.050 0.080 0.000 0.759 86 N CB -0.803 37.724 38.487 0.066 0.000 0.906 86 N HN 0.576 nan 8.380 nan 0.000 0.541 87 Q N -0.088 119.760 119.800 0.080 0.000 2.193 87 Q HA 0.418 4.693 4.340 -0.109 0.000 0.246 87 Q C 0.408 176.450 176.000 0.071 0.000 0.959 87 Q CA -0.582 55.265 55.803 0.074 0.000 0.904 87 Q CB 1.319 30.064 28.738 0.012 0.000 1.238 87 Q HN 0.292 nan 8.270 nan 0.000 0.469 88 S N 0.184 115.945 115.700 0.101 0.000 2.573 88 S HA -0.069 4.336 4.470 -0.109 0.000 0.277 88 S C 0.696 175.358 174.600 0.103 0.000 1.346 88 S CA -0.124 58.130 58.200 0.091 0.000 1.034 88 S CB 0.763 64.018 63.200 0.091 0.000 0.879 88 S HN 0.711 nan 8.310 nan 0.000 0.528 89 E N 2.217 122.461 120.200 0.073 0.000 2.502 89 E HA 0.255 4.540 4.350 -0.109 0.000 0.194 89 E C 1.242 177.887 176.600 0.075 0.000 1.062 89 E CA 0.844 57.285 56.400 0.068 0.000 0.867 89 E CB -0.297 29.429 29.700 0.042 0.000 0.888 89 E HN 0.682 nan 8.360 nan 0.000 0.510 90 A N -0.514 122.353 122.820 0.078 0.000 2.140 90 A HA 0.396 4.650 4.320 -0.109 0.000 0.209 90 A C 1.396 179.010 177.584 0.051 0.000 1.181 90 A CA 0.367 52.438 52.037 0.057 0.000 0.824 90 A CB -0.000 19.024 19.000 0.040 0.000 0.879 90 A HN 0.258 nan 8.150 nan 0.000 0.480 91 G N -0.245 108.603 108.800 0.080 0.000 2.539 91 G HA2 0.400 4.295 3.960 -0.109 0.000 0.258 91 G HA3 0.400 4.295 3.960 -0.109 0.000 0.258 91 G C -0.027 174.813 174.900 -0.100 0.000 1.202 91 G CA 0.341 45.429 45.100 -0.020 0.000 0.851 91 G HN 0.259 nan 8.290 nan 0.000 0.556 92 S N 0.224 115.775 115.700 -0.249 0.000 2.475 92 S HA 0.425 4.830 4.470 -0.109 0.000 0.281 92 S C -0.353 173.938 174.600 -0.515 0.000 1.198 92 S CA -0.725 57.343 58.200 -0.221 0.000 1.063 92 S CB -0.008 63.109 63.200 -0.138 0.000 0.972 92 S HN 0.561 nan 8.310 nan 0.000 0.486 93 H N 2.297 121.368 119.070 0.002 0.000 2.797 93 H HA 0.450 4.941 4.556 -0.110 0.000 0.372 93 H C -0.591 174.725 175.328 -0.019 0.000 1.168 93 H CA -0.602 55.417 56.048 -0.047 0.000 1.163 93 H CB 1.973 31.767 29.762 0.052 0.000 1.778 93 H HN 0.491 nan 8.280 nan 0.000 0.551 94 T N 1.801 116.358 114.554 0.005 0.000 2.809 94 T HA 0.255 4.539 4.350 -0.109 0.000 0.284 94 T C -0.437 174.325 174.700 0.104 0.000 0.992 94 T CA -0.556 61.561 62.100 0.028 0.000 0.957 94 T CB 1.507 70.355 68.868 -0.033 0.000 0.942 94 T HN 0.244 nan 8.240 nan 0.000 0.439 95 V N 4.297 124.292 119.914 0.135 0.000 2.459 95 V HA 0.582 4.636 4.120 -0.109 0.000 0.295 95 V C -1.020 175.070 176.094 -0.007 0.000 1.029 95 V CA -0.360 62.026 62.300 0.143 0.000 0.874 95 V CB 1.673 33.557 31.823 0.101 0.000 0.985 95 V HN 0.906 nan 8.190 nan 0.000 0.438 96 Q N 5.235 125.073 119.800 0.063 0.000 2.394 96 Q HA 0.666 4.940 4.340 -0.109 0.000 0.273 96 Q C -0.980 175.030 176.000 0.017 0.000 1.089 96 Q CA -0.703 55.127 55.803 0.046 0.000 0.812 96 Q CB 2.900 31.695 28.738 0.095 0.000 1.353 96 Q HN 0.764 nan 8.270 nan 0.000 0.438 97 R N 2.080 122.612 120.500 0.053 0.000 2.651 97 R HA 0.627 4.901 4.340 -0.109 0.000 0.278 97 R C -1.805 174.608 176.300 0.188 0.000 1.010 97 R CA -0.576 55.469 56.100 -0.091 0.000 0.896 97 R CB 1.737 31.881 30.300 -0.259 0.000 1.211 97 R HN 0.622 nan 8.270 nan 0.000 0.456 98 M N 4.719 124.379 119.600 0.099 0.000 2.378 98 M HA 0.372 4.787 4.480 -0.109 0.000 0.289 98 M C -2.154 174.258 176.300 0.188 0.000 1.136 98 M CA -0.590 54.730 55.300 0.034 0.000 0.917 98 M CB 2.002 34.597 32.600 -0.009 0.000 1.669 98 M HN 0.727 nan 8.290 nan 0.000 0.461 99 Y N 1.214 121.620 120.300 0.177 0.000 2.609 99 Y HA 0.922 5.413 4.550 -0.098 0.000 0.336 99 Y C -0.604 175.499 175.900 0.338 0.000 1.129 99 Y CA -0.473 57.833 58.100 0.344 0.000 1.040 99 Y CB 1.009 39.777 38.460 0.515 0.000 1.310 99 Y HN 1.008 nan 8.280 nan 0.000 0.460 100 G N -0.583 108.659 108.800 0.738 0.000 2.324 100 G HA2 0.485 4.380 3.960 -0.109 0.000 0.293 100 G HA3 0.485 4.380 3.960 -0.109 0.000 0.293 100 G C -1.522 173.700 174.900 0.536 0.000 1.297 100 G CA -0.412 45.033 45.100 0.577 0.000 0.853 100 G HN 1.696 nan 8.290 nan 0.000 0.535 101 c N -1.104 117.730 118.600 0.389 0.000 3.080 101 c HA 0.944 5.449 4.570 -0.109 0.000 0.307 101 c C -1.342 172.862 174.090 0.190 0.000 1.311 101 c CA -1.167 55.349 56.329 0.312 0.000 1.533 101 c CB 1.808 44.496 42.510 0.296 0.000 1.970 101 c HN 0.752 nan 8.230 nan 0.000 0.467 102 D N 0.808 121.236 120.400 0.046 0.000 2.481 102 D HA 0.673 5.248 4.640 -0.109 0.000 0.244 102 D C -0.425 175.799 176.300 -0.127 0.000 1.057 102 D CA -0.068 53.929 54.000 -0.005 0.000 0.848 102 D CB 2.158 42.964 40.800 0.011 0.000 1.388 102 D HN 0.934 nan 8.370 nan 0.000 0.475 103 V N -1.219 118.666 119.914 -0.049 0.000 2.914 103 V HA 0.974 5.028 4.120 -0.109 0.000 0.314 103 V C 0.563 176.669 176.094 0.019 0.000 1.084 103 V CA -0.819 61.462 62.300 -0.032 0.000 0.963 103 V CB 1.594 33.406 31.823 -0.018 0.000 1.025 103 V HN 0.484 nan 8.190 nan 0.000 0.432 104 G N 1.185 110.013 108.800 0.047 0.000 2.563 104 G HA2 0.404 4.299 3.960 -0.109 0.000 0.283 104 G HA3 0.404 4.299 3.960 -0.109 0.000 0.283 104 G C 1.056 176.055 174.900 0.165 0.000 1.309 104 G CA 0.074 45.209 45.100 0.060 0.000 1.022 104 G HN 1.639 nan 8.290 nan 0.000 0.501 105 S N -0.697 115.073 115.700 0.116 0.000 2.465 105 S HA -0.173 4.232 4.470 -0.109 0.000 0.241 105 S C 1.437 176.142 174.600 0.176 0.000 1.000 105 S CA 1.797 60.092 58.200 0.158 0.000 0.964 105 S CB -0.212 63.020 63.200 0.054 0.000 0.763 105 S HN 0.674 nan 8.310 nan 0.000 0.512 106 D N -1.225 119.266 120.400 0.151 0.000 2.328 106 D HA -0.075 4.500 4.640 -0.109 0.000 0.226 106 D C -0.076 176.380 176.300 0.260 0.000 1.066 106 D CA -0.228 53.837 54.000 0.109 0.000 0.861 106 D CB -0.861 39.979 40.800 0.068 0.000 0.912 106 D HN 0.455 nan 8.370 nan 0.000 0.521 107 W N 0.865 122.186 121.300 0.034 0.000 3.520 107 W HA -0.233 4.364 4.660 -0.105 0.000 0.305 107 W C -0.099 176.442 176.519 0.037 0.000 1.150 107 W CA -0.476 56.892 57.345 0.038 0.000 0.656 107 W CB -2.454 27.017 29.460 0.017 0.000 2.198 107 W HN 0.082 nan 8.180 nan 0.000 1.417 108 R N 0.192 120.823 120.500 0.218 0.000 2.486 108 R HA 0.404 4.679 4.340 -0.109 0.000 0.286 108 R C 0.315 176.697 176.300 0.137 0.000 0.999 108 R CA -1.164 55.035 56.100 0.164 0.000 0.993 108 R CB 0.516 30.894 30.300 0.130 0.000 1.084 108 R HN -0.126 nan 8.270 nan 0.000 0.487 109 F N 2.704 122.674 119.950 0.034 0.000 2.604 109 F HA -0.145 4.318 4.527 -0.108 0.000 0.393 109 F C 0.624 176.436 175.800 0.020 0.000 1.043 109 F CA 0.374 58.385 58.000 0.018 0.000 1.227 109 F CB 0.457 39.457 39.000 0.001 0.000 1.016 109 F HN 0.425 nan 8.300 nan 0.000 0.556 110 L N 5.534 126.294 121.223 -0.771 0.000 2.515 110 L HA 0.427 4.701 4.340 -0.109 0.000 0.202 110 L C 0.173 176.567 176.870 -0.794 0.000 1.056 110 L CA 0.651 55.172 54.840 -0.532 0.000 0.847 110 L CB -0.110 41.788 42.059 -0.268 0.000 1.131 110 L HN 0.741 nan 8.230 nan 0.000 0.484 111 R N -1.625 118.185 120.500 -1.150 0.000 2.664 111 R HA 0.547 4.822 4.340 -0.109 0.000 0.266 111 R C -1.343 174.622 176.300 -0.558 0.000 1.046 111 R CA -0.224 55.407 56.100 -0.782 0.000 0.885 111 R CB 1.219 31.258 30.300 -0.435 0.000 1.254 111 R HN 0.136 nan 8.270 nan 0.000 0.465 112 G N 1.281 109.991 108.800 -0.148 0.000 2.533 112 G HA2 0.693 4.587 3.960 -0.109 0.000 0.304 112 G HA3 0.693 4.587 3.960 -0.109 0.000 0.304 112 G C -1.945 172.844 174.900 -0.184 0.000 1.263 112 G CA -0.370 44.804 45.100 0.123 0.000 0.964 112 G HN 0.344 nan 8.290 nan 0.000 0.479 113 Y N -0.449 120.028 120.300 0.294 0.000 2.534 113 Y HA 0.612 5.107 4.550 -0.092 0.000 0.345 113 Y C -0.349 175.813 175.900 0.436 0.000 1.031 113 Y CA -1.041 57.237 58.100 0.298 0.000 1.022 113 Y CB 2.678 41.279 38.460 0.235 0.000 1.292 113 Y HN 0.662 nan 8.280 nan 0.000 0.459 114 H N 3.106 122.472 119.070 0.493 0.000 3.289 114 H HA 0.288 4.780 4.556 -0.106 0.000 0.330 114 H C -1.905 173.790 175.328 0.611 0.000 1.187 114 H CA -0.453 55.912 56.048 0.529 0.000 1.601 114 H CB 1.292 31.312 29.762 0.431 0.000 1.997 114 H HN 0.954 nan 8.280 nan 0.000 0.489 115 Q N 3.774 123.735 119.800 0.269 0.000 2.462 115 Q HA 0.394 4.669 4.340 -0.109 0.000 0.285 115 Q C -1.893 174.326 176.000 0.366 0.000 1.035 115 Q CA -1.100 54.961 55.803 0.431 0.000 0.799 115 Q CB 2.565 31.545 28.738 0.404 0.000 1.452 115 Q HN 0.300 nan 8.270 nan 0.000 0.404 116 Y N -0.340 120.165 120.300 0.342 0.000 2.524 116 Y HA 0.827 5.317 4.550 -0.102 0.000 0.344 116 Y C -0.529 175.587 175.900 0.361 0.000 1.012 116 Y CA -0.554 57.761 58.100 0.359 0.000 1.068 116 Y CB 2.771 41.501 38.460 0.450 0.000 1.249 116 Y HN 0.910 nan 8.280 nan 0.000 0.468 117 A N 1.618 124.715 122.820 0.461 0.000 2.475 117 A HA 0.711 4.966 4.320 -0.109 0.000 0.301 117 A C -2.489 175.318 177.584 0.371 0.000 1.059 117 A CA -0.670 51.594 52.037 0.379 0.000 0.710 117 A CB 1.317 20.461 19.000 0.240 0.000 1.288 117 A HN 0.615 nan 8.150 nan 0.000 0.408 118 Y N 1.158 121.557 120.300 0.165 0.000 2.361 118 Y HA 0.451 4.935 4.550 -0.109 0.000 0.337 118 Y C -0.281 175.627 175.900 0.013 0.000 0.965 118 Y CA -0.945 57.180 58.100 0.043 0.000 1.091 118 Y CB 1.316 39.742 38.460 -0.057 0.000 1.182 118 Y HN 0.884 nan 8.280 nan 0.000 0.450 119 D N 4.546 124.654 120.400 -0.487 0.000 2.708 119 D HA -0.182 4.393 4.640 -0.109 0.000 0.236 119 D C 1.150 177.347 176.300 -0.172 0.000 1.146 119 D CA 2.061 55.816 54.000 -0.409 0.000 0.662 119 D CB -1.117 39.319 40.800 -0.607 0.000 1.059 119 D HN 1.290 nan 8.370 nan 0.000 0.428 120 G N -0.691 108.067 108.800 -0.071 0.000 2.176 120 G HA2 -0.329 3.566 3.960 -0.109 0.000 0.253 120 G HA3 -0.329 3.566 3.960 -0.109 0.000 0.253 120 G C 0.212 175.124 174.900 0.020 0.000 0.979 120 G CA 0.821 45.907 45.100 -0.022 0.000 0.641 120 G HN 0.715 nan 8.290 nan 0.000 0.530 121 K N 0.358 120.789 120.400 0.052 0.000 2.443 121 K HA 0.595 4.849 4.320 -0.109 0.000 0.251 121 K C -1.145 175.562 176.600 0.177 0.000 0.972 121 K CA -0.954 55.391 56.287 0.096 0.000 0.833 121 K CB 1.686 34.234 32.500 0.080 0.000 1.317 121 K HN -0.078 nan 8.250 nan 0.000 0.441 122 D N 0.987 121.496 120.400 0.182 0.000 2.478 122 D HA -0.044 4.531 4.640 -0.109 0.000 0.234 122 D C 0.059 176.548 176.300 0.315 0.000 1.154 122 D CA 0.433 54.575 54.000 0.237 0.000 0.874 122 D CB 0.364 41.275 40.800 0.185 0.000 1.198 122 D HN 0.591 nan 8.370 nan 0.000 0.455 123 Y N 1.339 121.779 120.300 0.233 0.000 2.886 123 Y HA 0.390 4.874 4.550 -0.111 0.000 0.244 123 Y C -0.044 175.956 175.900 0.167 0.000 1.017 123 Y CA 0.002 58.238 58.100 0.227 0.000 1.389 123 Y CB 0.667 39.292 38.460 0.274 0.000 1.477 123 Y HN 0.416 nan 8.280 nan 0.000 0.466 124 I N 0.644 121.302 120.570 0.148 0.000 2.841 124 I HA 0.671 4.776 4.170 -0.109 0.000 0.298 124 I C -1.910 174.455 176.117 0.413 0.000 1.304 124 I CA -0.955 60.398 61.300 0.088 0.000 1.019 124 I CB 2.106 39.974 38.000 -0.221 0.000 1.282 124 I HN 0.186 nan 8.210 nan 0.000 0.432 125 A N 5.646 128.758 122.820 0.487 0.000 2.549 125 A HA 0.687 4.941 4.320 -0.109 0.000 0.297 125 A C -1.947 176.019 177.584 0.637 0.000 1.061 125 A CA -0.519 51.861 52.037 0.572 0.000 0.690 125 A CB 1.698 20.924 19.000 0.377 0.000 1.287 125 A HN 0.638 nan 8.150 nan 0.000 0.402 126 L N 1.522 123.064 121.223 0.530 0.000 2.331 126 L HA 0.409 4.683 4.340 -0.109 0.000 0.278 126 L C 0.382 177.265 176.870 0.022 0.000 1.106 126 L CA 0.236 55.077 54.840 0.000 0.000 0.824 126 L CB 0.330 42.301 42.059 -0.146 0.000 1.142 126 L HN 0.703 nan 8.230 nan 0.000 0.443 127 K N 3.072 123.425 120.400 -0.079 0.000 2.180 127 K HA 0.029 4.283 4.320 -0.109 0.000 0.251 127 K C 0.798 177.363 176.600 -0.058 0.000 1.014 127 K CA -0.022 56.249 56.287 -0.027 0.000 0.913 127 K CB 0.602 33.082 32.500 -0.033 0.000 1.008 127 K HN 0.717 nan 8.250 nan 0.000 0.490 128 E N 1.271 121.448 120.200 -0.038 0.000 2.267 128 E HA -0.230 4.054 4.350 -0.109 0.000 0.197 128 E C 0.859 177.439 176.600 -0.034 0.000 0.998 128 E CA 1.746 58.113 56.400 -0.054 0.000 0.830 128 E CB 0.078 29.751 29.700 -0.045 0.000 0.751 128 E HN 0.581 nan 8.360 nan 0.000 0.491 129 D N 0.306 120.679 120.400 -0.045 0.000 2.378 129 D HA -0.167 4.408 4.640 -0.109 0.000 0.227 129 D C 1.041 177.296 176.300 -0.076 0.000 1.012 129 D CA 0.339 54.313 54.000 -0.044 0.000 0.905 129 D CB -0.364 40.409 40.800 -0.046 0.000 0.895 129 D HN 0.402 nan 8.370 nan 0.000 0.532 130 L N -1.426 119.731 121.223 -0.110 0.000 4.001 130 L HA -0.319 3.955 4.340 -0.109 0.000 0.413 130 L C 1.512 178.253 176.870 -0.215 0.000 1.185 130 L CA 0.902 55.647 54.840 -0.158 0.000 0.963 130 L CB -1.493 40.504 42.059 -0.103 0.000 1.976 130 L HN 0.328 nan 8.230 nan 0.000 0.939 131 R N -0.155 120.206 120.500 -0.232 0.000 2.444 131 R HA 0.134 4.409 4.340 -0.109 0.000 0.201 131 R C 0.776 176.898 176.300 -0.297 0.000 0.861 131 R CA 0.715 56.688 56.100 -0.211 0.000 1.034 131 R CB 0.594 30.829 30.300 -0.108 0.000 1.347 131 R HN 0.353 nan 8.270 nan 0.000 0.659 132 S N -0.989 114.535 115.700 -0.294 0.000 2.621 132 S HA 0.542 4.947 4.470 -0.109 0.000 0.302 132 S C -1.050 173.341 174.600 -0.349 0.000 1.093 132 S CA -0.917 57.135 58.200 -0.248 0.000 1.017 132 S CB 0.984 64.149 63.200 -0.058 0.000 1.077 132 S HN 0.268 nan 8.310 nan 0.000 0.517 133 W N 0.201 121.555 121.300 0.090 0.000 2.578 133 W HA 0.552 5.145 4.660 -0.112 0.000 0.346 133 W C -0.348 176.211 176.519 0.066 0.000 1.075 133 W CA -0.651 56.762 57.345 0.114 0.000 1.233 133 W CB 1.789 31.328 29.460 0.132 0.000 1.358 133 W HN 0.521 nan 8.180 nan 0.000 0.574 134 T N 2.528 117.289 114.554 0.344 0.000 2.842 134 T HA 0.541 4.825 4.350 -0.109 0.000 0.308 134 T C -0.188 174.592 174.700 0.133 0.000 1.041 134 T CA -0.510 61.704 62.100 0.189 0.000 0.964 134 T CB 0.483 69.446 68.868 0.159 0.000 0.972 134 T HN 0.498 nan 8.240 nan 0.000 0.460 135 A N 2.342 125.183 122.820 0.036 0.000 2.362 135 A HA 0.684 4.939 4.320 -0.109 0.000 0.276 135 A C 1.506 179.049 177.584 -0.068 0.000 1.153 135 A CA -0.410 51.563 52.037 -0.107 0.000 0.813 135 A CB 0.179 19.077 19.000 -0.170 0.000 1.081 135 A HN 0.959 nan 8.150 nan 0.000 0.507 136 A N 2.430 125.201 122.820 -0.082 0.000 2.015 136 A HA 0.205 4.460 4.320 -0.109 0.000 0.219 136 A C 0.820 178.411 177.584 0.011 0.000 1.163 136 A CA 1.823 53.863 52.037 0.005 0.000 0.646 136 A CB -0.380 18.658 19.000 0.063 0.000 0.806 136 A HN 0.953 nan 8.150 nan 0.000 0.448 137 D N -4.749 115.632 120.400 -0.031 0.000 2.825 137 D HA 0.302 4.876 4.640 -0.109 0.000 0.327 137 D C 0.482 176.744 176.300 -0.063 0.000 1.277 137 D CA -0.340 53.663 54.000 0.005 0.000 0.950 137 D CB -0.172 40.693 40.800 0.108 0.000 1.438 137 D HN -0.133 nan 8.370 nan 0.000 0.526 138 M N 0.738 120.310 119.600 -0.046 0.000 2.086 138 M HA 0.129 4.544 4.480 -0.109 0.000 0.261 138 M C 1.850 178.033 176.300 -0.195 0.000 1.067 138 M CA 2.701 57.939 55.300 -0.104 0.000 1.116 138 M CB -1.040 31.515 32.600 -0.074 0.000 1.348 138 M HN 0.578 nan 8.290 nan 0.000 0.407 139 A N -0.118 122.575 122.820 -0.212 0.000 1.883 139 A HA -0.027 4.228 4.320 -0.109 0.000 0.217 139 A C 2.376 179.733 177.584 -0.379 0.000 1.186 139 A CA 2.280 54.089 52.037 -0.379 0.000 0.624 139 A CB -1.592 17.049 19.000 -0.599 0.000 0.822 139 A HN 0.683 nan 8.150 nan 0.000 0.444 140 A N -1.283 121.317 122.820 -0.367 0.000 2.076 140 A HA -0.193 4.062 4.320 -0.109 0.000 0.220 140 A C 2.018 179.298 177.584 -0.507 0.000 1.160 140 A CA 1.607 53.211 52.037 -0.721 0.000 0.653 140 A CB -0.446 17.977 19.000 -0.961 0.000 0.801 140 A HN 0.552 nan 8.150 nan 0.000 0.455 141 Q N -0.546 119.039 119.800 -0.358 0.000 2.170 141 Q HA -0.132 4.142 4.340 -0.109 0.000 0.203 141 Q C 2.132 177.952 176.000 -0.301 0.000 0.976 141 Q CA 1.971 57.610 55.803 -0.274 0.000 0.858 141 Q CB -0.843 27.773 28.738 -0.204 0.000 0.907 141 Q HN 0.705 nan 8.270 nan 0.000 0.433 142 T N 0.658 114.969 114.554 -0.405 0.000 2.708 142 T HA -0.120 4.165 4.350 -0.109 0.000 0.266 142 T C 1.903 176.390 174.700 -0.355 0.000 1.037 142 T CA 1.875 63.722 62.100 -0.421 0.000 1.146 142 T CB -0.344 68.079 68.868 -0.742 0.000 0.865 142 T HN 0.329 nan 8.240 nan 0.000 0.435 143 T N 1.573 115.860 114.554 -0.446 0.000 2.746 143 T HA -0.077 4.207 4.350 -0.109 0.000 0.267 143 T C 1.957 176.163 174.700 -0.824 0.000 1.039 143 T CA 1.269 62.984 62.100 -0.641 0.000 1.142 143 T CB -0.178 68.237 68.868 -0.754 0.000 0.866 143 T HN 0.423 nan 8.240 nan 0.000 0.444 144 K N 0.316 120.350 120.400 -0.611 0.000 2.032 144 K HA -0.226 4.028 4.320 -0.109 0.000 0.209 144 K C 2.320 178.782 176.600 -0.231 0.000 1.048 144 K CA 1.427 57.447 56.287 -0.446 0.000 0.927 144 K CB -0.269 32.103 32.500 -0.213 0.000 0.712 144 K HN 0.449 nan 8.250 nan 0.000 0.441 145 H N 0.889 119.814 119.070 -0.242 0.000 2.353 145 H HA -0.126 4.365 4.556 -0.109 0.000 0.300 145 H C 2.057 177.307 175.328 -0.129 0.000 1.090 145 H CA 2.029 57.989 56.048 -0.147 0.000 1.327 145 H CB 0.159 29.835 29.762 -0.144 0.000 1.383 145 H HN 0.204 nan 8.280 nan 0.000 0.508 146 K N -0.139 120.212 120.400 -0.081 0.000 2.063 146 K HA -0.172 4.082 4.320 -0.109 0.000 0.208 146 K C 2.139 178.751 176.600 0.020 0.000 1.048 146 K CA 1.647 57.904 56.287 -0.050 0.000 0.928 146 K CB -0.202 32.264 32.500 -0.058 0.000 0.713 146 K HN 0.230 nan 8.250 nan 0.000 0.442 147 W N 1.715 122.840 121.300 -0.292 0.000 2.425 147 W HA -0.030 4.563 4.660 -0.112 0.000 0.277 147 W C 1.751 178.140 176.519 -0.217 0.000 1.231 147 W CA 0.652 57.798 57.345 -0.331 0.000 1.248 147 W CB -0.483 28.556 29.460 -0.702 0.000 1.117 147 W HN 0.278 nan 8.180 nan 0.000 0.568 148 E N -0.199 119.993 120.200 -0.013 0.000 2.107 148 E HA -0.089 4.196 4.350 -0.109 0.000 0.191 148 E C 2.329 178.724 176.600 -0.342 0.000 0.982 148 E CA 1.282 57.625 56.400 -0.095 0.000 0.809 148 E CB -0.348 29.302 29.700 -0.084 0.000 0.756 148 E HN 0.098 nan 8.360 nan 0.000 0.459 149 A N 1.144 123.777 122.820 -0.312 0.000 1.969 149 A HA 0.028 4.282 4.320 -0.109 0.000 0.218 149 A C 2.197 179.648 177.584 -0.222 0.000 1.169 149 A CA 1.387 53.251 52.037 -0.288 0.000 0.635 149 A CB -0.208 18.660 19.000 -0.221 0.000 0.810 149 A HN 0.248 nan 8.150 nan 0.000 0.445 150 A N -1.861 120.876 122.820 -0.139 0.000 2.275 150 A HA 0.359 4.614 4.320 -0.109 0.000 0.212 150 A C 0.583 178.179 177.584 0.020 0.000 1.201 150 A CA 0.443 52.467 52.037 -0.021 0.000 0.843 150 A CB -0.644 18.356 19.000 0.000 0.000 0.873 150 A HN 0.674 nan 8.150 nan 0.000 0.492 151 H N -2.167 116.920 119.070 0.029 0.000 2.692 151 H HA -0.147 4.344 4.556 -0.109 0.000 0.316 151 H C 1.018 176.355 175.328 0.016 0.000 1.176 151 H CA 0.396 56.466 56.048 0.038 0.000 1.142 151 H CB -2.246 27.518 29.762 0.003 0.000 1.475 151 H HN 0.200 nan 8.280 nan 0.000 0.423 152 V N -0.746 119.198 119.914 0.051 0.000 2.427 152 V HA -0.288 3.767 4.120 -0.109 0.000 0.248 152 V C 2.524 178.667 176.094 0.082 0.000 1.051 152 V CA 2.022 64.288 62.300 -0.057 0.000 1.048 152 V CB -0.731 30.868 31.823 -0.373 0.000 0.666 152 V HN 0.802 nan 8.190 nan 0.000 0.456 153 A N 0.124 123.117 122.820 0.289 0.000 1.908 153 A HA -0.257 3.997 4.320 -0.109 0.000 0.218 153 A C 2.121 179.694 177.584 -0.018 0.000 1.181 153 A CA 2.053 54.134 52.037 0.072 0.000 0.627 153 A CB -0.501 18.457 19.000 -0.070 0.000 0.818 153 A HN 0.564 nan 8.150 nan 0.000 0.445 154 E N 0.029 120.252 120.200 0.038 0.000 2.085 154 E HA -0.208 4.077 4.350 -0.109 0.000 0.194 154 E C 2.276 178.862 176.600 -0.023 0.000 0.994 154 E CA 1.660 58.066 56.400 0.009 0.000 0.801 154 E CB -0.237 29.493 29.700 0.049 0.000 0.743 154 E HN 0.747 nan 8.360 nan 0.000 0.453 155 Q N -0.044 119.737 119.800 -0.032 0.000 2.046 155 Q HA -0.091 4.184 4.340 -0.109 0.000 0.200 155 Q C 2.363 178.318 176.000 -0.076 0.000 0.975 155 Q CA 0.949 56.713 55.803 -0.065 0.000 0.836 155 Q CB -0.138 28.538 28.738 -0.105 0.000 0.896 155 Q HN 0.310 nan 8.270 nan 0.000 0.428 156 L N 0.331 121.482 121.223 -0.121 0.000 2.046 156 L HA -0.204 4.071 4.340 -0.109 0.000 0.208 156 L C 2.728 179.593 176.870 -0.009 0.000 1.077 156 L CA 1.217 55.988 54.840 -0.116 0.000 0.747 156 L CB -0.418 41.509 42.059 -0.220 0.000 0.896 156 L HN 0.197 nan 8.230 nan 0.000 0.432 157 R N 0.264 120.728 120.500 -0.061 0.000 2.083 157 R HA -0.215 4.060 4.340 -0.109 0.000 0.237 157 R C 2.331 178.577 176.300 -0.090 0.000 1.137 157 R CA 1.606 57.652 56.100 -0.090 0.000 0.951 157 R CB -0.294 29.936 30.300 -0.116 0.000 0.851 157 R HN 0.352 nan 8.270 nan 0.000 0.434 158 A N 0.114 122.904 122.820 -0.050 0.000 1.908 158 A HA -0.247 4.008 4.320 -0.109 0.000 0.218 158 A C 2.052 179.638 177.584 0.003 0.000 1.181 158 A CA 1.574 53.587 52.037 -0.039 0.000 0.627 158 A CB -0.953 18.038 19.000 -0.016 0.000 0.818 158 A HN 0.674 nan 8.150 nan 0.000 0.445 159 Y N 0.394 120.651 120.300 -0.072 0.000 2.163 159 Y HA -0.125 4.358 4.550 -0.113 0.000 0.288 159 Y C 1.935 177.845 175.900 0.016 0.000 1.136 159 Y CA 1.886 59.968 58.100 -0.030 0.000 1.147 159 Y CB -0.330 38.091 38.460 -0.066 0.000 0.987 159 Y HN 0.196 nan 8.280 nan 0.000 0.509 160 L N 0.149 121.376 121.223 0.006 0.000 2.046 160 L HA -0.190 4.084 4.340 -0.109 0.000 0.208 160 L C 2.190 178.992 176.870 -0.113 0.000 1.077 160 L CA 1.847 56.679 54.840 -0.012 0.000 0.747 160 L CB -0.468 41.698 42.059 0.178 0.000 0.896 160 L HN 0.295 nan 8.230 nan 0.000 0.432 161 E N -0.687 119.308 120.200 -0.342 0.000 2.385 161 E HA -0.007 4.278 4.350 -0.109 0.000 0.194 161 E C 1.726 178.198 176.600 -0.214 0.000 1.013 161 E CA 0.543 56.617 56.400 -0.543 0.000 0.866 161 E CB 0.201 29.494 29.700 -0.677 0.000 0.832 161 E HN 0.537 nan 8.360 nan 0.000 0.500 162 G N 0.562 109.272 108.800 -0.150 0.000 2.529 162 G HA2 -0.084 3.811 3.960 -0.109 0.000 0.220 162 G HA3 -0.084 3.811 3.960 -0.109 0.000 0.220 162 G C 1.387 176.255 174.900 -0.052 0.000 1.976 162 G CA 0.405 45.459 45.100 -0.076 0.000 0.789 162 G HN 0.026 nan 8.290 nan 0.000 0.695 163 T N 0.650 115.181 114.554 -0.038 0.000 2.620 163 T HA -0.300 3.984 4.350 -0.109 0.000 0.267 163 T C 2.299 176.999 174.700 0.001 0.000 1.044 163 T CA 1.753 63.887 62.100 0.056 0.000 1.161 163 T CB -0.810 68.114 68.868 0.094 0.000 0.862 163 T HN 0.377 nan 8.240 nan 0.000 0.438 164 c N 1.849 120.216 118.600 -0.388 0.000 2.413 164 c HA -0.094 4.410 4.570 -0.109 0.000 0.277 164 c C 2.954 177.041 174.090 -0.004 0.000 1.228 164 c CA 1.298 57.469 56.329 -0.263 0.000 1.731 164 c CB -1.361 40.915 42.510 -0.390 0.000 2.042 164 c HN 0.563 nan 8.230 nan 0.000 0.468 165 V N -0.537 119.379 119.914 0.003 0.000 2.515 165 V HA -0.126 3.929 4.120 -0.109 0.000 0.250 165 V C 2.157 178.212 176.094 -0.065 0.000 1.058 165 V CA 2.371 64.680 62.300 0.014 0.000 1.064 165 V CB -1.166 30.718 31.823 0.101 0.000 0.675 165 V HN 0.624 nan 8.190 nan 0.000 0.461 166 E N -0.192 119.978 120.200 -0.049 0.000 2.051 166 E HA -0.170 4.115 4.350 -0.109 0.000 0.192 166 E C 1.855 178.273 176.600 -0.303 0.000 0.991 166 E CA 1.948 58.261 56.400 -0.145 0.000 0.799 166 E CB -0.282 29.351 29.700 -0.112 0.000 0.748 166 E HN 0.774 nan 8.360 nan 0.000 0.449 167 W N 0.562 121.703 121.300 -0.266 0.000 2.436 167 W HA -0.050 4.543 4.660 -0.111 0.000 0.284 167 W C 2.087 178.140 176.519 -0.777 0.000 1.225 167 W CA 0.206 57.241 57.345 -0.517 0.000 1.271 167 W CB -0.422 28.806 29.460 -0.387 0.000 1.114 167 W HN 0.129 nan 8.180 nan 0.000 0.559 168 L N 1.192 122.274 121.223 -0.235 0.000 2.046 168 L HA -0.142 4.133 4.340 -0.109 0.000 0.208 168 L C 2.280 178.870 176.870 -0.467 0.000 1.077 168 L CA 1.923 56.626 54.840 -0.228 0.000 0.747 168 L CB -0.782 41.205 42.059 -0.121 0.000 0.896 168 L HN -0.073 nan 8.230 nan 0.000 0.432 169 R N -0.689 119.494 120.500 -0.528 0.000 2.081 169 R HA -0.170 4.105 4.340 -0.109 0.000 0.235 169 R C 2.456 178.456 176.300 -0.498 0.000 1.131 169 R CA 1.564 57.224 56.100 -0.734 0.000 0.960 169 R CB -0.522 29.522 30.300 -0.427 0.000 0.856 169 R HN 0.432 nan 8.270 nan 0.000 0.436 170 R N 0.294 120.521 120.500 -0.454 0.000 2.081 170 R HA -0.173 4.102 4.340 -0.109 0.000 0.235 170 R C 1.716 177.861 176.300 -0.258 0.000 1.131 170 R CA 1.536 57.406 56.100 -0.383 0.000 0.960 170 R CB -0.195 29.747 30.300 -0.596 0.000 0.856 170 R HN 0.190 nan 8.270 nan 0.000 0.436 171 Y N 1.037 121.168 120.300 -0.283 0.000 2.200 171 Y HA -0.129 4.357 4.550 -0.106 0.000 0.290 171 Y C 2.234 177.733 175.900 -0.669 0.000 1.137 171 Y CA 0.768 58.599 58.100 -0.448 0.000 1.163 171 Y CB -0.691 37.456 38.460 -0.522 0.000 0.988 171 Y HN 0.031 nan 8.280 nan 0.000 0.518 172 L N -0.418 120.536 121.223 -0.449 0.000 2.079 172 L HA -0.220 4.055 4.340 -0.109 0.000 0.210 172 L C 2.473 179.216 176.870 -0.212 0.000 1.081 172 L CA 1.751 56.308 54.840 -0.471 0.000 0.752 172 L CB -0.373 41.266 42.059 -0.700 0.000 0.896 172 L HN 0.141 nan 8.230 nan 0.000 0.433 173 E N 0.474 120.621 120.200 -0.088 0.000 2.028 173 E HA -0.157 4.127 4.350 -0.109 0.000 0.190 173 E C 1.938 178.515 176.600 -0.039 0.000 0.984 173 E CA 1.216 57.638 56.400 0.037 0.000 0.800 173 E CB -0.039 29.717 29.700 0.094 0.000 0.758 173 E HN 0.284 nan 8.360 nan 0.000 0.448 174 N N -0.165 118.500 118.700 -0.057 0.000 2.149 174 N HA -0.086 4.589 4.740 -0.109 0.000 0.188 174 N C 1.362 176.857 175.510 -0.024 0.000 1.019 174 N CA 1.477 54.532 53.050 0.007 0.000 0.857 174 N CB -0.492 38.060 38.487 0.110 0.000 0.997 174 N HN 0.276 nan 8.380 nan 0.000 0.426 175 G N 0.792 109.427 108.800 -0.275 0.000 3.434 175 G HA2 -0.004 3.891 3.960 -0.109 0.000 0.258 175 G HA3 -0.004 3.891 3.960 -0.109 0.000 0.258 175 G C 1.222 175.940 174.900 -0.304 0.000 1.128 175 G CA -0.102 44.728 45.100 -0.450 0.000 0.792 175 G HN 0.406 nan 8.290 nan 0.000 0.539 176 K N 0.466 120.771 120.400 -0.158 0.000 2.127 176 K HA -0.161 4.094 4.320 -0.109 0.000 0.208 176 K C 1.581 178.163 176.600 -0.030 0.000 1.047 176 K CA 1.455 57.700 56.287 -0.071 0.000 0.927 176 K CB -0.084 32.412 32.500 -0.006 0.000 0.716 176 K HN 0.098 nan 8.250 nan 0.000 0.450 177 E N 0.489 120.682 120.200 -0.012 0.000 2.265 177 E HA -0.123 4.162 4.350 -0.109 0.000 0.196 177 E C 1.804 178.411 176.600 0.012 0.000 0.996 177 E CA 1.857 58.267 56.400 0.016 0.000 0.832 177 E CB 0.056 29.776 29.700 0.032 0.000 0.756 177 E HN 0.790 nan 8.360 nan 0.000 0.491 178 T N -3.642 110.903 114.554 -0.015 0.000 2.954 178 T HA 0.223 4.508 4.350 -0.109 0.000 0.252 178 T C 1.916 176.558 174.700 -0.095 0.000 0.983 178 T CA -0.248 61.826 62.100 -0.044 0.000 0.941 178 T CB -0.146 68.737 68.868 0.025 0.000 1.141 178 T HN -0.011 nan 8.240 nan 0.000 0.500 179 L N 0.112 121.279 121.223 -0.092 0.000 2.357 179 L HA 0.325 4.600 4.340 -0.109 0.000 0.211 179 L C 2.582 179.533 176.870 0.135 0.000 1.075 179 L CA 0.601 55.431 54.840 -0.016 0.000 0.830 179 L CB -0.178 41.722 42.059 -0.265 0.000 0.996 179 L HN 0.201 nan 8.230 nan 0.000 0.467 180 Q N -0.363 119.486 119.800 0.080 0.000 2.319 180 Q HA 0.169 4.444 4.340 -0.109 0.000 0.209 180 Q C 0.302 176.409 176.000 0.177 0.000 0.884 180 Q CA -0.070 55.832 55.803 0.165 0.000 0.938 180 Q CB 0.900 29.710 28.738 0.120 0.000 1.098 180 Q HN 0.376 nan 8.270 nan 0.000 0.517 181 R N 1.074 121.667 120.500 0.154 0.000 2.549 181 R HA 0.332 4.607 4.340 -0.109 0.000 0.267 181 R C 0.109 176.556 176.300 0.245 0.000 1.045 181 R CA 0.051 56.245 56.100 0.156 0.000 1.115 181 R CB 1.087 31.450 30.300 0.105 0.000 1.121 181 R HN 0.006 nan 8.270 nan 0.000 0.543 182 T N -2.057 112.640 114.554 0.238 0.000 2.932 182 T HA 0.416 4.700 4.350 -0.109 0.000 0.289 182 T C -0.802 174.076 174.700 0.296 0.000 1.039 182 T CA -0.996 61.301 62.100 0.328 0.000 1.024 182 T CB 1.858 70.895 68.868 0.283 0.000 1.090 182 T HN 0.313 nan 8.240 nan 0.000 0.496 183 D N 0.821 121.446 120.400 0.374 0.000 2.471 183 D HA 0.593 5.168 4.640 -0.109 0.000 0.245 183 D C -0.230 176.215 176.300 0.242 0.000 1.116 183 D CA -0.172 53.994 54.000 0.277 0.000 0.853 183 D CB 1.384 42.357 40.800 0.289 0.000 1.123 183 D HN 0.934 nan 8.370 nan 0.000 0.540 184 A N 3.743 126.661 122.820 0.163 0.000 2.445 184 A HA 0.467 4.721 4.320 -0.109 0.000 0.242 184 A C -2.115 175.492 177.584 0.038 0.000 1.075 184 A CA -0.942 51.140 52.037 0.075 0.000 0.777 184 A CB -0.008 19.047 19.000 0.091 0.000 1.013 184 A HN 0.374 nan 8.150 nan 0.000 0.493 185 P HA 0.185 nan 4.420 nan 0.000 0.276 185 P C -0.984 176.377 177.300 0.100 0.000 1.230 185 P CA -0.057 63.078 63.100 0.059 0.000 0.776 185 P CB 0.647 32.240 31.700 -0.179 0.000 0.888 186 K N 1.924 122.426 120.400 0.170 0.000 2.248 186 K HA 0.369 4.624 4.320 -0.109 0.000 0.281 186 K C 0.633 177.358 176.600 0.208 0.000 1.054 186 K CA -0.319 56.059 56.287 0.151 0.000 0.903 186 K CB 0.757 33.339 32.500 0.136 0.000 1.077 186 K HN 0.503 nan 8.250 nan 0.000 0.474 187 T N 0.100 114.763 114.554 0.181 0.000 2.932 187 T HA 0.520 4.804 4.350 -0.109 0.000 0.289 187 T C -0.487 174.389 174.700 0.293 0.000 1.039 187 T CA -0.848 61.380 62.100 0.214 0.000 1.024 187 T CB 1.510 70.440 68.868 0.102 0.000 1.090 187 T HN 0.811 nan 8.240 nan 0.000 0.496 188 H N 0.519 119.705 119.070 0.192 0.000 2.987 188 H HA 0.506 4.996 4.556 -0.110 0.000 0.316 188 H C -2.057 173.461 175.328 0.316 0.000 1.380 188 H CA -1.163 55.002 56.048 0.194 0.000 1.160 188 H CB 1.472 31.311 29.762 0.129 0.000 1.865 188 H HN 0.830 nan 8.280 nan 0.000 0.521 189 M N 2.230 122.028 119.600 0.330 0.000 2.464 189 M HA 0.410 4.825 4.480 -0.109 0.000 0.308 189 M C -1.027 175.585 176.300 0.520 0.000 1.127 189 M CA -0.474 55.051 55.300 0.376 0.000 0.913 189 M CB 2.205 35.074 32.600 0.449 0.000 1.689 189 M HN 0.906 nan 8.290 nan 0.000 0.445 190 T N -0.462 114.330 114.554 0.396 0.000 2.932 190 T HA 0.504 4.789 4.350 -0.109 0.000 0.289 190 T C -0.990 173.642 174.700 -0.113 0.000 1.039 190 T CA -0.681 61.572 62.100 0.255 0.000 1.024 190 T CB 1.575 70.632 68.868 0.316 0.000 1.090 190 T HN 0.742 nan 8.240 nan 0.000 0.496 191 H N 1.211 119.935 119.070 -0.577 0.000 2.547 191 H HA 0.354 4.845 4.556 -0.109 0.000 0.342 191 H C -1.210 173.719 175.328 -0.664 0.000 1.048 191 H CA -0.543 55.026 56.048 -0.799 0.000 1.204 191 H CB 1.050 29.923 29.762 -1.482 0.000 1.493 191 H HN 0.779 nan 8.280 nan 0.000 0.511 192 H N 3.188 121.986 119.070 -0.453 0.000 2.823 192 H HA 0.324 4.814 4.556 -0.108 0.000 0.332 192 H C -0.463 174.688 175.328 -0.295 0.000 0.980 192 H CA -0.701 55.215 56.048 -0.220 0.000 1.286 192 H CB 1.647 31.295 29.762 -0.189 0.000 1.541 192 H HN 0.683 nan 8.280 nan 0.000 0.521 193 A N 3.306 126.113 122.820 -0.021 0.000 2.451 193 A HA 0.197 4.452 4.320 -0.109 0.000 0.266 193 A C 1.160 178.715 177.584 -0.049 0.000 1.119 193 A CA -0.321 51.698 52.037 -0.030 0.000 0.786 193 A CB 0.194 19.220 19.000 0.044 0.000 1.061 193 A HN 0.584 nan 8.150 nan 0.000 0.503 194 V N 2.562 122.424 119.914 -0.087 0.000 2.649 194 V HA 0.014 4.069 4.120 -0.109 0.000 0.248 194 V C 1.319 177.380 176.094 -0.054 0.000 1.054 194 V CA 1.997 64.254 62.300 -0.072 0.000 1.073 194 V CB -0.930 30.840 31.823 -0.089 0.000 0.699 194 V HN 1.158 nan 8.190 nan 0.000 0.463 195 S N -2.128 113.533 115.700 -0.065 0.000 2.761 195 S HA 0.199 4.604 4.470 -0.109 0.000 0.290 195 S C -0.280 174.230 174.600 -0.151 0.000 1.222 195 S CA -0.192 57.952 58.200 -0.093 0.000 0.954 195 S CB 0.813 63.972 63.200 -0.068 0.000 1.281 195 S HN 0.087 nan 8.310 nan 0.000 0.527 196 D N 0.262 120.474 120.400 -0.313 0.000 2.355 196 D HA 0.105 4.680 4.640 -0.109 0.000 0.218 196 D C 0.821 176.885 176.300 -0.393 0.000 1.004 196 D CA 0.848 54.626 54.000 -0.371 0.000 0.880 196 D CB -0.161 40.361 40.800 -0.462 0.000 0.911 196 D HN 0.550 nan 8.370 nan 0.000 0.528 197 H N 0.113 119.175 119.070 -0.013 0.000 2.681 197 H HA 0.333 4.824 4.556 -0.109 0.000 0.268 197 H C 0.444 175.754 175.328 -0.031 0.000 0.967 197 H CA 0.265 56.303 56.048 -0.016 0.000 1.233 197 H CB 1.394 31.146 29.762 -0.017 0.000 1.445 197 H HN 0.163 nan 8.280 nan 0.000 0.494 198 E N 0.198 120.421 120.200 0.039 0.000 2.392 198 E HA 0.736 5.021 4.350 -0.109 0.000 0.269 198 E C -1.048 175.488 176.600 -0.107 0.000 0.924 198 E CA -1.003 55.375 56.400 -0.037 0.000 0.784 198 E CB 3.192 32.866 29.700 -0.045 0.000 1.292 198 E HN 0.192 nan 8.360 nan 0.000 0.447 199 A N 0.775 123.475 122.820 -0.199 0.000 2.539 199 A HA 0.646 4.901 4.320 -0.109 0.000 0.296 199 A C -0.993 176.333 177.584 -0.431 0.000 1.073 199 A CA -0.634 51.198 52.037 -0.342 0.000 0.700 199 A CB 1.967 20.706 19.000 -0.436 0.000 1.296 199 A HN 0.407 nan 8.150 nan 0.000 0.405 200 T N 2.162 116.442 114.554 -0.458 0.000 2.771 200 T HA 0.558 4.843 4.350 -0.109 0.000 0.281 200 T C -0.482 173.945 174.700 -0.455 0.000 0.982 200 T CA -0.040 61.822 62.100 -0.397 0.000 0.978 200 T CB 0.269 68.975 68.868 -0.271 0.000 0.930 200 T HN 0.422 nan 8.240 nan 0.000 0.447 201 L N 3.688 124.635 121.223 -0.460 0.000 2.296 201 L HA 0.601 4.875 4.340 -0.109 0.000 0.286 201 L C 0.332 177.186 176.870 -0.027 0.000 1.023 201 L CA -0.782 53.872 54.840 -0.310 0.000 0.812 201 L CB 1.458 43.280 42.059 -0.395 0.000 1.223 201 L HN 0.393 nan 8.230 nan 0.000 0.421 202 R N 2.699 123.264 120.500 0.108 0.000 2.437 202 R HA 0.438 4.713 4.340 -0.109 0.000 0.310 202 R C -1.308 175.081 176.300 0.148 0.000 0.955 202 R CA -0.435 55.712 56.100 0.078 0.000 0.851 202 R CB 1.637 31.785 30.300 -0.254 0.000 1.161 202 R HN 0.690 nan 8.270 nan 0.000 0.446 203 c N 6.638 125.322 118.600 0.139 0.000 2.255 203 c HA 0.531 5.036 4.570 -0.109 0.000 0.326 203 c C -0.951 173.073 174.090 -0.110 0.000 1.258 203 c CA -0.645 55.663 56.329 -0.035 0.000 1.676 203 c CB -0.633 41.672 42.510 -0.342 0.000 2.314 203 c HN 0.876 nan 8.230 nan 0.000 0.509 204 W N 4.299 125.527 121.300 -0.119 0.000 2.496 204 W HA 0.609 5.201 4.660 -0.114 0.000 0.327 204 W C 0.018 176.555 176.519 0.031 0.000 1.086 204 W CA -0.406 56.910 57.345 -0.048 0.000 1.222 204 W CB 1.342 30.614 29.460 -0.312 0.000 1.304 204 W HN 0.881 nan 8.180 nan 0.000 0.547 205 A N 4.565 127.635 122.820 0.416 0.000 2.332 205 A HA 0.849 5.103 4.320 -0.109 0.000 0.300 205 A C -1.378 176.575 177.584 0.615 0.000 1.153 205 A CA -0.566 51.683 52.037 0.353 0.000 0.764 205 A CB 0.480 19.525 19.000 0.076 0.000 1.174 205 A HN 0.681 nan 8.150 nan 0.000 0.467 206 L N 1.203 122.736 121.223 0.517 0.000 2.333 206 L HA 0.656 4.931 4.340 -0.109 0.000 0.263 206 L C 0.999 178.052 176.870 0.305 0.000 1.014 206 L CA -0.831 54.249 54.840 0.401 0.000 0.820 206 L CB 1.983 44.217 42.059 0.291 0.000 1.352 206 L HN 0.895 nan 8.230 nan 0.000 0.421 207 S N 1.216 116.983 115.700 0.111 0.000 3.682 207 S HA -0.209 4.196 4.470 -0.109 0.000 0.354 207 S C -0.346 174.330 174.600 0.126 0.000 1.034 207 S CA 0.765 58.998 58.200 0.055 0.000 1.084 207 S CB -1.239 62.010 63.200 0.081 0.000 0.903 207 S HN 0.499 nan 8.310 nan 0.000 0.470 208 F N -0.501 119.523 119.950 0.123 0.000 2.483 208 F HA 0.858 5.323 4.527 -0.104 0.000 0.329 208 F C -0.586 175.413 175.800 0.331 0.000 1.064 208 F CA -1.480 56.568 58.000 0.080 0.000 0.986 208 F CB 0.696 39.548 39.000 -0.246 0.000 1.218 208 F HN 0.133 nan 8.300 nan 0.000 0.484 209 Y N 2.286 122.879 120.300 0.488 0.000 2.480 209 Y HA 0.467 4.944 4.550 -0.121 0.000 0.329 209 Y C -2.894 173.337 175.900 0.552 0.000 1.127 209 Y CA -2.314 56.094 58.100 0.513 0.000 1.037 209 Y CB 2.348 41.011 38.460 0.337 0.000 1.320 209 Y HN 0.535 nan 8.280 nan 0.000 0.446 210 P HA 0.152 nan 4.420 nan 0.000 0.275 210 P C -0.085 177.156 177.300 -0.098 0.000 1.270 210 P CA 0.526 63.154 63.100 -0.787 0.000 0.791 210 P CB 0.967 32.334 31.700 -0.556 0.000 1.089 211 A N -0.460 122.111 122.820 -0.414 0.000 1.972 211 A HA -0.135 4.120 4.320 -0.109 0.000 0.219 211 A C 1.154 178.732 177.584 -0.010 0.000 1.169 211 A CA 1.142 52.907 52.037 -0.453 0.000 0.635 211 A CB -1.177 17.089 19.000 -1.224 0.000 0.810 211 A HN 0.607 nan 8.150 nan 0.000 0.446 212 E N -0.078 120.054 120.200 -0.115 0.000 2.558 212 E HA 0.321 4.605 4.350 -0.109 0.000 0.255 212 E C -0.496 176.074 176.600 -0.049 0.000 0.968 212 E CA 0.558 56.897 56.400 -0.102 0.000 0.939 212 E CB -0.096 29.506 29.700 -0.163 0.000 0.921 212 E HN 0.426 nan 8.360 nan 0.000 0.477 213 I N 2.857 123.392 120.570 -0.058 0.000 2.947 213 I HA 0.323 4.428 4.170 -0.109 0.000 0.301 213 I C -1.418 174.636 176.117 -0.105 0.000 1.453 213 I CA -0.388 60.852 61.300 -0.100 0.000 0.984 213 I CB 2.249 40.069 38.000 -0.301 0.000 1.333 213 I HN 0.447 nan 8.210 nan 0.000 0.475 214 T N 6.475 120.965 114.554 -0.107 0.000 2.890 214 T HA 0.558 4.843 4.350 -0.109 0.000 0.295 214 T C -1.101 173.543 174.700 -0.093 0.000 0.993 214 T CA -0.347 61.703 62.100 -0.084 0.000 0.979 214 T CB 1.217 70.048 68.868 -0.062 0.000 0.967 214 T HN 0.175 nan 8.240 nan 0.000 0.441 215 L N 4.295 125.459 121.223 -0.097 0.000 2.305 215 L HA 0.709 4.984 4.340 -0.109 0.000 0.284 215 L C 0.512 177.321 176.870 -0.101 0.000 1.013 215 L CA -0.216 54.546 54.840 -0.129 0.000 0.819 215 L CB 1.407 43.381 42.059 -0.142 0.000 1.227 215 L HN 0.874 nan 8.230 nan 0.000 0.417 216 T N -1.230 113.262 114.554 -0.104 0.000 2.909 216 T HA 0.614 4.899 4.350 -0.109 0.000 0.299 216 T C -1.019 173.683 174.700 0.003 0.000 1.073 216 T CA -0.758 61.340 62.100 -0.003 0.000 0.999 216 T CB 0.971 69.869 68.868 0.050 0.000 1.098 216 T HN 0.308 nan 8.240 nan 0.000 0.477 217 W N 1.035 122.421 121.300 0.144 0.000 2.551 217 W HA 0.619 5.213 4.660 -0.109 0.000 0.330 217 W C 0.245 176.881 176.519 0.196 0.000 1.063 217 W CA -0.585 56.873 57.345 0.187 0.000 1.222 217 W CB 1.782 31.342 29.460 0.166 0.000 1.349 217 W HN 0.634 nan 8.180 nan 0.000 0.536 218 Q N 2.193 122.325 119.800 0.554 0.000 2.423 218 Q HA 0.510 4.785 4.340 -0.109 0.000 0.278 218 Q C -1.022 175.101 176.000 0.205 0.000 1.097 218 Q CA -1.375 54.617 55.803 0.314 0.000 0.809 218 Q CB 3.249 32.150 28.738 0.272 0.000 1.391 218 Q HN 0.405 nan 8.270 nan 0.000 0.428 219 R N 1.676 122.174 120.500 -0.004 0.000 2.409 219 R HA 0.159 4.434 4.340 -0.109 0.000 0.313 219 R C -1.073 175.142 176.300 -0.141 0.000 0.953 219 R CA -0.137 55.792 56.100 -0.285 0.000 0.849 219 R CB 0.655 30.671 30.300 -0.474 0.000 1.171 219 R HN 0.655 nan 8.270 nan 0.000 0.458 220 D N 3.656 123.991 120.400 -0.109 0.000 2.708 220 D HA -0.184 4.391 4.640 -0.109 0.000 0.236 220 D C 0.624 176.921 176.300 -0.004 0.000 1.146 220 D CA 1.818 55.794 54.000 -0.041 0.000 0.662 220 D CB -0.978 39.789 40.800 -0.055 0.000 1.059 220 D HN 1.099 nan 8.370 nan 0.000 0.428 221 G N -0.136 108.684 108.800 0.033 0.000 2.155 221 G HA2 -0.338 3.557 3.960 -0.109 0.000 0.257 221 G HA3 -0.338 3.557 3.960 -0.109 0.000 0.257 221 G C -0.019 174.881 174.900 -0.000 0.000 0.983 221 G CA 0.690 45.809 45.100 0.032 0.000 0.676 221 G HN 0.516 nan 8.290 nan 0.000 0.528 222 E N 0.903 121.105 120.200 0.004 0.000 2.176 222 E HA 0.340 4.625 4.350 -0.109 0.000 0.267 222 E C -0.709 175.907 176.600 0.026 0.000 0.893 222 E CA -1.050 55.349 56.400 -0.001 0.000 0.761 222 E CB 1.217 30.911 29.700 -0.009 0.000 1.133 222 E HN 0.207 nan 8.360 nan 0.000 0.409 223 D N 2.704 123.117 120.400 0.021 0.000 2.548 223 D HA -0.069 4.506 4.640 -0.109 0.000 0.231 223 D C -0.247 176.101 176.300 0.081 0.000 1.142 223 D CA 0.975 55.009 54.000 0.057 0.000 0.866 223 D CB 0.672 41.491 40.800 0.031 0.000 1.190 223 D HN 0.253 nan 8.370 nan 0.000 0.469 224 Q N 0.982 120.867 119.800 0.141 0.000 2.310 224 Q HA 0.244 4.519 4.340 -0.109 0.000 0.270 224 Q C 0.046 176.133 176.000 0.144 0.000 1.025 224 Q CA -0.397 55.489 55.803 0.139 0.000 0.772 224 Q CB 2.128 30.980 28.738 0.190 0.000 1.253 224 Q HN 0.384 nan 8.270 nan 0.000 0.450 225 T N 0.581 115.189 114.554 0.091 0.000 3.056 225 T HA 0.006 4.291 4.350 -0.109 0.000 0.243 225 T C 0.518 175.249 174.700 0.051 0.000 0.995 225 T CA 0.151 62.295 62.100 0.075 0.000 1.091 225 T CB 0.372 69.269 68.868 0.049 0.000 0.990 225 T HN 0.471 nan 8.240 nan 0.000 0.464 226 Q N 1.865 121.689 119.800 0.039 0.000 2.330 226 Q HA -0.011 4.264 4.340 -0.109 0.000 0.279 226 Q C -0.531 175.472 176.000 0.004 0.000 1.024 226 Q CA 0.425 56.240 55.803 0.020 0.000 0.900 226 Q CB 0.171 28.920 28.738 0.018 0.000 1.221 226 Q HN 0.223 nan 8.270 nan 0.000 0.396 227 D N 1.428 121.819 120.400 -0.015 0.000 3.012 227 D HA -0.155 4.420 4.640 -0.109 0.000 0.222 227 D C -0.587 175.665 176.300 -0.080 0.000 1.167 227 D CA 1.601 55.571 54.000 -0.049 0.000 0.854 227 D CB -1.672 39.091 40.800 -0.063 0.000 1.107 227 D HN 0.720 nan 8.370 nan 0.000 0.421 228 T N -2.719 111.815 114.554 -0.033 0.000 2.932 228 T HA 0.667 4.952 4.350 -0.109 0.000 0.289 228 T C -0.389 174.334 174.700 0.040 0.000 1.039 228 T CA -0.804 61.290 62.100 -0.011 0.000 1.024 228 T CB 3.441 72.358 68.868 0.082 0.000 1.090 228 T HN 0.130 nan 8.240 nan 0.000 0.496 229 E N 0.888 121.145 120.200 0.096 0.000 2.292 229 E HA 0.554 4.838 4.350 -0.109 0.000 0.272 229 E C -2.102 174.528 176.600 0.049 0.000 0.881 229 E CA -0.993 55.454 56.400 0.078 0.000 0.754 229 E CB 2.018 31.794 29.700 0.127 0.000 1.201 229 E HN 0.572 nan 8.360 nan 0.000 0.425 230 L N 5.889 127.052 121.223 -0.100 0.000 2.372 230 L HA 0.376 4.651 4.340 -0.109 0.000 0.274 230 L C -0.872 175.755 176.870 -0.404 0.000 0.988 230 L CA -0.739 53.969 54.840 -0.220 0.000 0.833 230 L CB 1.501 43.500 42.059 -0.099 0.000 1.236 230 L HN 0.441 nan 8.230 nan 0.000 0.410 231 V N 1.403 120.848 119.914 -0.782 0.000 3.083 231 V HA 0.456 4.510 4.120 -0.109 0.000 0.306 231 V C 0.425 176.282 176.094 -0.395 0.000 1.077 231 V CA -0.762 61.127 62.300 -0.684 0.000 1.073 231 V CB 1.042 32.246 31.823 -1.030 0.000 1.081 231 V HN 0.906 nan 8.190 nan 0.000 0.474 232 E N 1.169 121.215 120.200 -0.257 0.000 2.392 232 E HA 0.107 4.392 4.350 -0.109 0.000 0.264 232 E C -0.117 176.420 176.600 -0.106 0.000 1.024 232 E CA -0.310 56.001 56.400 -0.147 0.000 0.903 232 E CB 0.607 30.246 29.700 -0.100 0.000 0.963 232 E HN 0.886 nan 8.360 nan 0.000 0.432 233 T N 5.000 119.527 114.554 -0.045 0.000 2.934 233 T HA 0.076 4.360 4.350 -0.109 0.000 0.306 233 T C 0.078 174.830 174.700 0.088 0.000 1.042 233 T CA 0.205 62.336 62.100 0.052 0.000 1.145 233 T CB 0.155 69.056 68.868 0.055 0.000 0.982 233 T HN 0.454 nan 8.240 nan 0.000 0.544 234 R N 3.201 123.799 120.500 0.164 0.000 2.795 234 R HA 0.588 4.862 4.340 -0.109 0.000 0.275 234 R C -3.245 173.193 176.300 0.230 0.000 0.981 234 R CA -2.481 53.725 56.100 0.176 0.000 0.917 234 R CB 1.468 31.826 30.300 0.098 0.000 1.202 234 R HN 0.278 nan 8.270 nan 0.000 0.469 235 P HA 0.086 nan 4.420 nan 0.000 0.281 235 P C -0.036 177.164 177.300 -0.167 0.000 1.252 235 P CA -0.133 62.860 63.100 -0.178 0.000 0.778 235 P CB 1.720 33.357 31.700 -0.106 0.000 0.895 236 A N 3.348 126.005 122.820 -0.272 0.000 2.067 236 A HA 0.265 4.520 4.320 -0.109 0.000 0.217 236 A C 1.692 179.200 177.584 -0.126 0.000 1.156 236 A CA 1.418 53.367 52.037 -0.147 0.000 0.683 236 A CB -1.187 17.722 19.000 -0.151 0.000 0.808 236 A HN 0.696 nan 8.150 nan 0.000 0.455 237 G N -0.158 108.537 108.800 -0.175 0.000 2.218 237 G HA2 -0.247 3.647 3.960 -0.109 0.000 0.216 237 G HA3 -0.247 3.647 3.960 -0.109 0.000 0.216 237 G C 0.307 175.136 174.900 -0.118 0.000 0.994 237 G CA 0.765 45.793 45.100 -0.121 0.000 0.637 237 G HN 0.822 nan 8.290 nan 0.000 0.505 238 D N -0.362 119.955 120.400 -0.139 0.000 2.440 238 D HA 0.463 5.037 4.640 -0.109 0.000 0.216 238 D C 1.654 177.880 176.300 -0.123 0.000 1.150 238 D CA 0.610 54.545 54.000 -0.108 0.000 0.832 238 D CB -0.154 40.598 40.800 -0.080 0.000 0.992 238 D HN 1.559 nan 8.370 nan 0.000 0.502 239 G N 0.033 108.722 108.800 -0.185 0.000 2.232 239 G HA2 -0.245 3.650 3.960 -0.109 0.000 0.226 239 G HA3 -0.245 3.650 3.960 -0.109 0.000 0.226 239 G C 0.551 175.330 174.900 -0.202 0.000 0.996 239 G CA 0.273 45.278 45.100 -0.158 0.000 0.626 239 G HN 0.793 nan 8.290 nan 0.000 0.509 240 T N -1.274 113.113 114.554 -0.277 0.000 2.910 240 T HA 0.805 5.090 4.350 -0.109 0.000 0.279 240 T C -0.130 174.125 174.700 -0.741 0.000 0.989 240 T CA -0.660 61.288 62.100 -0.254 0.000 0.968 240 T CB 2.082 70.892 68.868 -0.097 0.000 1.135 240 T HN 0.407 nan 8.240 nan 0.000 0.562 241 F N -0.384 119.301 119.950 -0.442 0.000 2.631 241 F HA 0.624 5.034 4.527 -0.195 0.000 0.328 241 F C 0.317 175.558 175.800 -0.931 0.000 1.067 241 F CA -0.969 56.635 58.000 -0.659 0.000 0.969 241 F CB 2.392 40.963 39.000 -0.716 0.000 1.332 241 F HN 0.589 nan 8.300 nan 0.000 0.490 242 Q N 0.898 120.580 119.800 -0.195 0.000 2.456 242 Q HA 0.657 4.932 4.340 -0.109 0.000 0.283 242 Q C -1.513 174.701 176.000 0.356 0.000 1.084 242 Q CA -1.337 54.559 55.803 0.155 0.000 0.801 242 Q CB 3.820 32.711 28.738 0.254 0.000 1.434 242 Q HN 0.524 nan 8.270 nan 0.000 0.419 243 K N 1.279 121.964 120.400 0.475 0.000 2.598 243 K HA 0.429 4.684 4.320 -0.109 0.000 0.271 243 K C -2.035 174.649 176.600 0.139 0.000 0.947 243 K CA -0.576 55.839 56.287 0.213 0.000 0.854 243 K CB 1.795 34.438 32.500 0.238 0.000 1.401 243 K HN 0.764 nan 8.250 nan 0.000 0.415 244 W N 1.065 122.259 121.300 -0.176 0.000 3.031 244 W HA 0.832 5.433 4.660 -0.099 0.000 0.337 244 W C -1.856 174.513 176.519 -0.251 0.000 1.187 244 W CA -1.103 55.997 57.345 -0.409 0.000 1.166 244 W CB 1.396 30.199 29.460 -1.095 0.000 1.437 244 W HN 0.676 nan 8.180 nan 0.000 0.551 245 A N 1.270 124.255 122.820 0.275 0.000 2.422 245 A HA 0.871 5.125 4.320 -0.109 0.000 0.302 245 A C -1.349 176.648 177.584 0.688 0.000 1.041 245 A CA -0.522 51.726 52.037 0.351 0.000 0.708 245 A CB 1.352 20.430 19.000 0.130 0.000 1.257 245 A HN 1.258 nan 8.150 nan 0.000 0.414 246 A N 0.784 123.996 122.820 0.653 0.000 2.413 246 A HA 0.876 5.131 4.320 -0.109 0.000 0.307 246 A C -1.101 176.462 177.584 -0.035 0.000 1.087 246 A CA -0.653 51.596 52.037 0.354 0.000 0.750 246 A CB 1.748 20.845 19.000 0.162 0.000 1.296 246 A HN 2.105 nan 8.150 nan 0.000 0.423 247 V N 1.984 121.588 119.914 -0.517 0.000 2.733 247 V HA 0.558 4.613 4.120 -0.109 0.000 0.306 247 V C -1.192 174.542 176.094 -0.599 0.000 1.084 247 V CA -0.458 61.414 62.300 -0.714 0.000 0.905 247 V CB 2.011 33.028 31.823 -1.343 0.000 1.010 247 V HN 0.823 nan 8.190 nan 0.000 0.424 248 V N 7.408 127.081 119.914 -0.402 0.000 2.406 248 V HA 0.579 4.634 4.120 -0.109 0.000 0.272 248 V C 0.165 176.037 176.094 -0.370 0.000 1.043 248 V CA 0.073 62.168 62.300 -0.341 0.000 0.915 248 V CB 1.290 32.991 31.823 -0.203 0.000 0.988 248 V HN 0.930 nan 8.190 nan 0.000 0.466 249 V N 3.903 123.560 119.914 -0.429 0.000 3.001 249 V HA 0.789 4.844 4.120 -0.109 0.000 0.314 249 V C -2.891 173.095 176.094 -0.180 0.000 1.099 249 V CA -2.968 59.100 62.300 -0.387 0.000 0.989 249 V CB 2.285 33.625 31.823 -0.806 0.000 1.040 249 V HN 0.636 nan 8.190 nan 0.000 0.434 250 P HA 0.296 nan 4.420 nan 0.000 0.276 250 P C -0.249 177.061 177.300 0.016 0.000 1.230 250 P CA 0.216 63.319 63.100 0.006 0.000 0.776 250 P CB 0.622 32.352 31.700 0.049 0.000 0.888 251 S N 2.123 117.840 115.700 0.030 0.000 2.552 251 S HA 0.304 4.709 4.470 -0.109 0.000 0.289 251 S C 1.612 176.254 174.600 0.069 0.000 1.304 251 S CA 1.104 59.333 58.200 0.047 0.000 1.063 251 S CB -0.532 62.698 63.200 0.050 0.000 0.848 251 S HN 0.920 nan 8.310 nan 0.000 0.499 252 G N 2.512 111.364 108.800 0.087 0.000 2.199 252 G HA2 -0.260 3.634 3.960 -0.109 0.000 0.254 252 G HA3 -0.260 3.634 3.960 -0.109 0.000 0.254 252 G C 0.374 175.343 174.900 0.115 0.000 0.982 252 G CA 0.326 45.483 45.100 0.095 0.000 0.632 252 G HN 0.677 nan 8.290 nan 0.000 0.529 253 Q N -0.445 119.433 119.800 0.129 0.000 2.198 253 Q HA 0.292 4.566 4.340 -0.109 0.000 0.209 253 Q C 1.719 177.888 176.000 0.282 0.000 0.848 253 Q CA 0.214 56.129 55.803 0.186 0.000 0.974 253 Q CB 0.336 29.194 28.738 0.199 0.000 1.115 253 Q HN 0.562 nan 8.270 nan 0.000 0.494 254 E N 1.072 121.403 120.200 0.219 0.000 2.097 254 E HA -0.223 4.062 4.350 -0.109 0.000 0.196 254 E C 1.726 178.558 176.600 0.387 0.000 1.000 254 E CA 1.154 57.706 56.400 0.252 0.000 0.804 254 E CB 0.088 29.940 29.700 0.254 0.000 0.740 254 E HN 0.212 nan 8.360 nan 0.000 0.454 255 Q N 0.107 120.097 119.800 0.317 0.000 2.368 255 Q HA -0.110 4.165 4.340 -0.109 0.000 0.210 255 Q C 1.800 177.937 176.000 0.228 0.000 0.982 255 Q CA 1.000 56.961 55.803 0.264 0.000 0.884 255 Q CB -0.134 28.711 28.738 0.179 0.000 0.933 255 Q HN 0.346 nan 8.270 nan 0.000 0.460 256 R N -0.788 119.847 120.500 0.223 0.000 2.193 256 R HA -0.013 4.261 4.340 -0.109 0.000 0.213 256 R C 0.077 176.366 176.300 -0.019 0.000 1.055 256 R CA 0.292 56.417 56.100 0.043 0.000 0.995 256 R CB 0.127 30.358 30.300 -0.115 0.000 0.893 256 R HN 0.164 nan 8.270 nan 0.000 0.459 257 Y N 0.754 121.151 120.300 0.163 0.000 2.308 257 Y HA 0.201 4.685 4.550 -0.109 0.000 0.329 257 Y C 0.675 176.786 175.900 0.352 0.000 1.111 257 Y CA -0.558 57.688 58.100 0.244 0.000 1.179 257 Y CB 1.491 40.041 38.460 0.150 0.000 1.201 257 Y HN -0.100 nan 8.280 nan 0.000 0.483 258 T N -0.780 114.087 114.554 0.522 0.000 2.893 258 T HA 0.459 4.744 4.350 -0.109 0.000 0.293 258 T C -1.083 173.649 174.700 0.054 0.000 1.027 258 T CA -0.902 61.346 62.100 0.247 0.000 0.988 258 T CB 1.112 70.020 68.868 0.068 0.000 1.043 258 T HN 0.796 nan 8.240 nan 0.000 0.461 259 c N 4.279 122.636 118.600 -0.405 0.000 2.319 259 c HA 0.605 5.110 4.570 -0.109 0.000 0.335 259 c C -0.374 173.298 174.090 -0.696 0.000 1.274 259 c CA -0.377 55.479 56.329 -0.789 0.000 1.806 259 c CB -0.828 41.060 42.510 -1.036 0.000 2.329 259 c HN 0.991 nan 8.230 nan 0.000 0.524 260 H N 4.488 123.415 119.070 -0.239 0.000 2.481 260 H HA 0.476 4.966 4.556 -0.110 0.000 0.333 260 H C -0.728 174.510 175.328 -0.149 0.000 1.066 260 H CA -0.290 55.677 56.048 -0.134 0.000 1.209 260 H CB 1.768 31.484 29.762 -0.076 0.000 1.445 260 H HN 0.508 nan 8.280 nan 0.000 0.488 261 V N 4.545 124.430 119.914 -0.048 0.000 2.384 261 V HA 0.197 4.252 4.120 -0.109 0.000 0.287 261 V C -0.135 175.942 176.094 -0.028 0.000 1.020 261 V CA -0.701 61.557 62.300 -0.071 0.000 0.850 261 V CB 1.615 33.381 31.823 -0.095 0.000 0.987 261 V HN 0.715 nan 8.190 nan 0.000 0.436 262 Q N 4.207 123.986 119.800 -0.036 0.000 2.333 262 Q HA 0.627 4.901 4.340 -0.109 0.000 0.267 262 Q C -0.962 175.038 176.000 0.001 0.000 1.012 262 Q CA -0.568 55.225 55.803 -0.016 0.000 0.824 262 Q CB 2.499 31.219 28.738 -0.030 0.000 1.290 262 Q HN 0.800 nan 8.270 nan 0.000 0.449 263 H N 1.141 120.154 119.070 -0.095 0.000 3.112 263 H HA 0.065 4.552 4.556 -0.114 0.000 0.347 263 H C -0.373 174.930 175.328 -0.041 0.000 1.188 263 H CA -0.190 55.797 56.048 -0.101 0.000 1.240 263 H CB 1.632 31.303 29.762 -0.153 0.000 1.920 263 H HN 0.769 nan 8.280 nan 0.000 0.535 264 E N 2.070 122.012 120.200 -0.429 0.000 2.331 264 E HA -0.076 4.209 4.350 -0.109 0.000 0.199 264 E C 1.568 178.189 176.600 0.034 0.000 1.008 264 E CA 1.039 57.331 56.400 -0.180 0.000 0.843 264 E CB 0.153 29.717 29.700 -0.226 0.000 0.761 264 E HN 0.651 nan 8.360 nan 0.000 0.507 265 G N 0.393 109.373 108.800 0.300 0.000 3.088 265 G HA2 0.117 4.012 3.960 -0.109 0.000 0.212 265 G HA3 0.117 4.012 3.960 -0.109 0.000 0.212 265 G C 0.253 175.273 174.900 0.201 0.000 1.173 265 G CA -0.154 45.138 45.100 0.319 0.000 0.779 265 G HN -0.003 nan 8.290 nan 0.000 0.540 266 L N 0.015 121.333 121.223 0.158 0.000 2.322 266 L HA 0.341 4.615 4.340 -0.109 0.000 0.281 266 L C -1.430 175.477 176.870 0.062 0.000 1.014 266 L CA -1.975 52.922 54.840 0.095 0.000 0.815 266 L CB 2.383 44.490 42.059 0.080 0.000 1.247 266 L HN -0.134 nan 8.230 nan 0.000 0.421 267 P HA -0.121 nan 4.420 nan 0.000 0.216 267 P C -0.700 176.617 177.300 0.028 0.000 1.150 267 P CA 1.300 64.421 63.100 0.036 0.000 0.837 267 P CB 0.156 31.875 31.700 0.033 0.000 0.786 268 K N -2.930 117.488 120.400 0.031 0.000 2.551 268 K HA 0.489 4.744 4.320 -0.109 0.000 0.269 268 K C -3.308 173.310 176.600 0.030 0.000 0.949 268 K CA -2.374 53.928 56.287 0.026 0.000 0.849 268 K CB 0.561 33.075 32.500 0.023 0.000 1.411 268 K HN -0.351 nan 8.250 nan 0.000 0.432 269 P HA 0.009 nan 4.420 nan 0.000 0.266 269 P C -0.743 176.579 177.300 0.038 0.000 1.186 269 P CA 0.049 63.169 63.100 0.034 0.000 0.767 269 P CB 0.381 32.106 31.700 0.042 0.000 0.820 270 L N 1.954 123.191 121.223 0.023 0.000 2.334 270 L HA 0.497 4.771 4.340 -0.109 0.000 0.275 270 L C 0.390 177.242 176.870 -0.030 0.000 1.036 270 L CA -0.286 54.556 54.840 0.003 0.000 0.807 270 L CB 1.589 43.642 42.059 -0.010 0.000 1.231 270 L HN 0.280 nan 8.230 nan 0.000 0.438 271 T N 3.169 117.690 114.554 -0.055 0.000 2.841 271 T HA 0.636 4.920 4.350 -0.109 0.000 0.285 271 T C -0.698 173.923 174.700 -0.130 0.000 0.991 271 T CA -0.436 61.561 62.100 -0.172 0.000 0.966 271 T CB 1.419 70.239 68.868 -0.081 0.000 0.962 271 T HN 0.098 nan 8.240 nan 0.000 0.438 272 L N 2.801 123.915 121.223 -0.181 0.000 2.346 272 L HA 0.718 4.993 4.340 -0.109 0.000 0.274 272 L C 0.137 177.013 176.870 0.011 0.000 1.007 272 L CA -0.642 54.164 54.840 -0.056 0.000 0.818 272 L CB 1.810 43.850 42.059 -0.032 0.000 1.284 272 L HN 0.440 nan 8.230 nan 0.000 0.424 273 R N 1.277 121.838 120.500 0.102 0.000 2.744 273 R HA 0.284 4.558 4.340 -0.109 0.000 0.279 273 R C -1.423 175.042 176.300 0.276 0.000 0.977 273 R CA -0.728 55.494 56.100 0.203 0.000 0.906 273 R CB 1.690 32.076 30.300 0.144 0.000 1.197 273 R HN 0.778 nan 8.270 nan 0.000 0.463 274 W N 5.756 127.158 121.300 0.169 0.000 2.308 274 W HA 0.043 4.637 4.660 -0.110 0.000 0.324 274 W C -0.393 176.185 176.519 0.099 0.000 1.387 274 W CA 0.784 58.219 57.345 0.150 0.000 1.250 274 W CB 0.378 29.946 29.460 0.180 0.000 1.257 274 W HN 0.782 nan 8.180 nan 0.000 0.554 275 E N 0.000 119.773 120.200 -0.712 0.000 2.725 275 E HA 0.000 4.285 4.350 -0.109 0.000 0.291 275 E CA 0.000 56.037 56.400 -0.605 0.000 0.976 275 E CB 0.000 29.276 29.700 -0.707 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440