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 1s9w_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 TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.806 174.900 -0.156 0.000 0.946 1 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 2 S N 0.026 115.600 115.700 -0.210 0.000 2.600 2 S HA 0.620 5.090 4.470 0.000 0.000 0.265 2 S C -0.476 173.829 174.600 -0.492 0.000 1.325 2 S CA -0.138 57.951 58.200 -0.185 0.000 1.002 2 S CB 0.370 63.510 63.200 -0.100 0.000 0.921 2 S HN 0.533 nan 8.310 nan 0.000 0.554 3 H N -0.351 118.728 119.070 0.016 0.000 3.008 3 H HA 0.584 5.140 4.556 0.000 0.000 0.354 3 H C -0.752 174.580 175.328 0.007 0.000 1.252 3 H CA -0.616 55.422 56.048 -0.017 0.000 1.117 3 H CB 1.884 31.569 29.762 -0.128 0.000 1.857 3 H HN 0.709 nan 8.280 nan 0.000 0.547 4 S N 0.980 116.791 115.700 0.185 0.000 2.579 4 S HA 0.611 5.082 4.470 0.000 0.000 0.272 4 S C -0.821 173.901 174.600 0.203 0.000 1.141 4 S CA -0.975 57.336 58.200 0.184 0.000 0.843 4 S CB 2.736 66.059 63.200 0.205 0.000 1.122 4 S HN 0.604 nan 8.310 nan 0.000 0.468 5 M N 2.117 121.848 119.600 0.219 0.000 2.259 5 M HA 0.627 5.107 4.480 0.000 0.000 0.304 5 M C -1.565 174.873 176.300 0.229 0.000 1.019 5 M CA -0.317 55.125 55.300 0.236 0.000 0.922 5 M CB 1.513 34.269 32.600 0.260 0.000 1.600 5 M HN 0.893 nan 8.290 nan 0.000 0.433 6 R N 3.225 123.823 120.500 0.164 0.000 2.621 6 R HA 0.529 4.870 4.340 0.000 0.000 0.284 6 R C -2.060 174.100 176.300 -0.233 0.000 0.998 6 R CA -0.629 55.492 56.100 0.035 0.000 0.895 6 R CB 2.262 32.592 30.300 0.050 0.000 1.195 6 R HN 0.611 nan 8.270 nan 0.000 0.450 7 Y N 1.546 121.661 120.300 -0.308 0.000 2.377 7 Y HA 0.488 5.038 4.550 0.000 0.000 0.339 7 Y C -0.546 174.827 175.900 -0.878 0.000 1.011 7 Y CA -0.570 57.203 58.100 -0.544 0.000 1.093 7 Y CB 1.400 39.455 38.460 -0.674 0.000 1.201 7 Y HN 0.391 nan 8.280 nan 0.000 0.455 8 F N 3.383 123.034 119.950 -0.499 0.000 2.507 8 F HA 0.610 5.137 4.527 0.000 0.000 0.325 8 F C -1.165 174.278 175.800 -0.594 0.000 1.116 8 F CA -1.003 56.799 58.000 -0.329 0.000 0.930 8 F CB 1.240 40.172 39.000 -0.113 0.000 1.146 8 F HN 0.203 nan 8.300 nan 0.000 0.447 9 F N 0.622 120.723 119.950 0.253 0.000 2.547 9 F HA 0.649 5.176 4.527 0.000 0.000 0.316 9 F C -0.281 175.686 175.800 0.279 0.000 1.121 9 F CA -0.861 57.246 58.000 0.178 0.000 0.911 9 F CB 2.444 41.619 39.000 0.292 0.000 1.179 9 F HN 0.214 nan 8.300 nan 0.000 0.443 10 T N 1.357 116.087 114.554 0.293 0.000 2.879 10 T HA 0.534 4.884 4.350 0.000 0.000 0.290 10 T C -0.834 174.069 174.700 0.337 0.000 0.993 10 T CA -0.858 61.414 62.100 0.287 0.000 0.975 10 T CB 1.651 70.608 68.868 0.147 0.000 0.981 10 T HN 0.448 nan 8.240 nan 0.000 0.439 11 S N 2.061 118.014 115.700 0.421 0.000 2.561 11 S HA 0.632 5.102 4.470 0.000 0.000 0.303 11 S C -0.492 174.255 174.600 0.246 0.000 1.110 11 S CA -0.666 57.791 58.200 0.429 0.000 1.034 11 S CB 1.237 64.773 63.200 0.560 0.000 1.010 11 S HN 0.531 nan 8.310 nan 0.000 0.482 12 V N 3.668 123.703 119.914 0.201 0.000 2.409 12 V HA 0.463 4.583 4.120 0.000 0.000 0.291 12 V C 0.356 176.529 176.094 0.131 0.000 1.020 12 V CA -0.886 61.494 62.300 0.133 0.000 0.848 12 V CB 1.567 33.444 31.823 0.090 0.000 0.990 12 V HN 0.961 nan 8.190 nan 0.000 0.430 13 S N 5.051 120.827 115.700 0.127 0.000 2.585 13 S HA 0.530 5.000 4.470 0.000 0.000 0.273 13 S C 0.104 174.756 174.600 0.086 0.000 1.339 13 S CA -0.578 57.693 58.200 0.118 0.000 1.028 13 S CB 0.815 64.101 63.200 0.143 0.000 0.906 13 S HN 0.720 nan 8.310 nan 0.000 0.528 14 R N 1.051 121.597 120.500 0.076 0.000 2.638 14 R HA 0.270 4.610 4.340 0.000 0.000 0.261 14 R C -3.021 173.309 176.300 0.052 0.000 1.515 14 R CA -1.507 54.627 56.100 0.055 0.000 1.623 14 R CB 0.868 31.200 30.300 0.052 0.000 1.347 14 R HN 0.479 nan 8.270 nan 0.000 0.705 15 P HA -0.092 nan 4.420 nan 0.000 0.257 15 P C 0.900 178.222 177.300 0.037 0.000 1.162 15 P CA 1.479 64.609 63.100 0.049 0.000 0.762 15 P CB 0.575 32.309 31.700 0.057 0.000 0.753 16 G N 3.499 112.318 108.800 0.032 0.000 2.212 16 G HA2 -0.356 3.604 3.960 0.000 0.000 0.266 16 G HA3 -0.356 3.604 3.960 0.000 0.000 0.266 16 G C 1.159 176.073 174.900 0.024 0.000 0.978 16 G CA 0.310 45.426 45.100 0.025 0.000 0.632 16 G HN 0.540 nan 8.290 nan 0.000 0.537 17 R N -0.096 120.420 120.500 0.028 0.000 2.225 17 R HA 0.484 4.824 4.340 0.000 0.000 0.194 17 R C 1.292 177.609 176.300 0.029 0.000 0.957 17 R CA 0.898 57.013 56.100 0.026 0.000 1.042 17 R CB 0.683 30.998 30.300 0.025 0.000 1.004 17 R HN 0.985 nan 8.270 nan 0.000 0.509 18 G N 0.321 109.143 108.800 0.036 0.000 2.324 18 G HA2 0.020 3.980 3.960 0.000 0.000 0.293 18 G HA3 0.020 3.980 3.960 0.000 0.000 0.293 18 G C -1.612 173.319 174.900 0.051 0.000 1.297 18 G CA -1.006 44.118 45.100 0.040 0.000 0.853 18 G HN 0.042 nan 8.290 nan 0.000 0.535 19 E N 1.224 121.458 120.200 0.057 0.000 2.422 19 E HA 0.267 4.617 4.350 0.000 0.000 0.260 19 E C -1.991 174.665 176.600 0.093 0.000 1.108 19 E CA -1.008 55.434 56.400 0.069 0.000 0.943 19 E CB 0.574 30.319 29.700 0.074 0.000 0.961 19 E HN 0.282 nan 8.360 nan 0.000 0.443 20 P HA -0.000 nan 4.420 nan 0.000 0.269 20 P C -0.541 176.871 177.300 0.187 0.000 1.209 20 P CA -0.135 63.051 63.100 0.143 0.000 0.776 20 P CB 0.555 32.352 31.700 0.161 0.000 0.876 21 R N 2.690 123.298 120.500 0.179 0.000 2.370 21 R HA 0.284 4.624 4.340 0.000 0.000 0.309 21 R C -1.257 175.226 176.300 0.306 0.000 1.059 21 R CA -0.031 56.187 56.100 0.196 0.000 0.981 21 R CB -0.984 29.392 30.300 0.127 0.000 0.972 21 R HN 0.400 nan 8.270 nan 0.000 0.437 22 F N 6.357 126.415 119.950 0.180 0.000 2.449 22 F HA 0.549 5.076 4.527 0.000 0.000 0.342 22 F C -1.125 174.833 175.800 0.263 0.000 1.127 22 F CA -1.025 57.120 58.000 0.241 0.000 0.975 22 F CB 0.877 40.029 39.000 0.254 0.000 1.146 22 F HN 0.435 nan 8.300 nan 0.000 0.444 23 I N 5.901 126.270 120.570 -0.335 0.000 2.466 23 I HA 0.693 4.864 4.170 0.000 0.000 0.289 23 I C -0.731 175.110 176.117 -0.460 0.000 1.026 23 I CA -0.799 60.330 61.300 -0.285 0.000 1.078 23 I CB 1.809 39.752 38.000 -0.095 0.000 1.249 23 I HN 0.752 nan 8.210 nan 0.000 0.429 24 A N 6.092 128.699 122.820 -0.356 0.000 2.401 24 A HA 0.948 5.268 4.320 0.000 0.000 0.310 24 A C -0.914 176.559 177.584 -0.186 0.000 1.075 24 A CA -0.595 51.249 52.037 -0.320 0.000 0.746 24 A CB 1.992 20.878 19.000 -0.190 0.000 1.277 24 A HN 0.637 nan 8.150 nan 0.000 0.425 25 V N -1.186 118.603 119.914 -0.209 0.000 3.012 25 V HA 0.966 5.086 4.120 0.000 0.000 0.307 25 V C -0.106 175.920 176.094 -0.115 0.000 1.166 25 V CA -0.045 62.172 62.300 -0.138 0.000 0.974 25 V CB 1.428 33.229 31.823 -0.037 0.000 1.040 25 V HN 1.666 nan 8.190 nan 0.000 0.428 26 G N 1.858 110.415 108.800 -0.406 0.000 2.495 26 G HA2 0.740 4.700 3.960 0.000 0.000 0.318 26 G HA3 0.740 4.700 3.960 0.000 0.000 0.318 26 G C -2.018 172.532 174.900 -0.583 0.000 1.257 26 G CA -0.707 43.963 45.100 -0.718 0.000 0.962 26 G HN 0.718 nan 8.290 nan 0.000 0.483 27 Y N 0.132 120.409 120.300 -0.038 0.000 2.512 27 Y HA 0.542 5.092 4.550 0.000 0.000 0.348 27 Y C -0.218 175.930 175.900 0.412 0.000 0.990 27 Y CA -0.836 57.449 58.100 0.308 0.000 1.033 27 Y CB 2.965 41.592 38.460 0.278 0.000 1.259 27 Y HN 0.366 nan 8.280 nan 0.000 0.461 28 V N 4.164 124.417 119.914 0.565 0.000 2.350 28 V HA 0.303 4.423 4.120 0.000 0.000 0.285 28 V C -0.383 175.944 176.094 0.387 0.000 1.014 28 V CA -0.709 61.789 62.300 0.331 0.000 0.831 28 V CB 0.669 32.575 31.823 0.138 0.000 1.000 28 V HN 0.981 nan 8.190 nan 0.000 0.433 29 D N 3.294 123.889 120.400 0.326 0.000 3.685 29 D HA -0.232 4.409 4.640 0.000 0.000 0.152 29 D C 0.581 177.085 176.300 0.340 0.000 0.966 29 D CA 1.703 55.874 54.000 0.284 0.000 1.085 29 D CB -0.310 40.675 40.800 0.309 0.000 0.521 29 D HN 0.657 nan 8.370 nan 0.000 0.543 30 D N 0.612 121.243 120.400 0.385 0.000 2.358 30 D HA 0.115 4.755 4.640 0.000 0.000 0.224 30 D C -0.224 176.543 176.300 0.779 0.000 1.123 30 D CA 0.462 54.750 54.000 0.481 0.000 0.833 30 D CB 0.168 41.152 40.800 0.307 0.000 0.946 30 D HN 0.063 nan 8.370 nan 0.000 0.505 31 T N 1.165 116.148 114.554 0.714 0.000 2.770 31 T HA 0.146 4.496 4.350 0.000 0.000 0.297 31 T C 0.108 174.988 174.700 0.300 0.000 0.997 31 T CA -0.529 61.881 62.100 0.516 0.000 0.949 31 T CB 2.166 71.319 68.868 0.474 0.000 0.941 31 T HN -0.003 nan 8.240 nan 0.000 0.457 32 Q N 3.000 122.720 119.800 -0.134 0.000 2.332 32 Q HA 0.239 4.579 4.340 0.000 0.000 0.263 32 Q C -0.146 175.708 176.000 -0.243 0.000 0.979 32 Q CA -0.114 55.266 55.803 -0.705 0.000 0.885 32 Q CB 0.321 28.557 28.738 -0.837 0.000 1.218 32 Q HN 0.845 nan 8.270 nan 0.000 0.405 33 F N 2.563 122.282 119.950 -0.385 0.000 2.789 33 F HA 0.334 4.861 4.527 0.000 0.000 0.320 33 F C -0.479 175.163 175.800 -0.264 0.000 1.079 33 F CA -0.377 57.365 58.000 -0.429 0.000 1.205 33 F CB 0.530 39.188 39.000 -0.571 0.000 1.046 33 F HN 0.222 nan 8.300 nan 0.000 0.586 34 V N 0.443 119.931 119.914 -0.711 0.000 3.147 34 V HA 0.911 5.031 4.120 0.000 0.000 0.306 34 V C -1.220 174.705 176.094 -0.282 0.000 1.209 34 V CA -1.177 60.917 62.300 -0.342 0.000 1.023 34 V CB 1.980 33.657 31.823 -0.244 0.000 1.059 34 V HN 0.571 nan 8.190 nan 0.000 0.435 35 R N 1.629 122.071 120.500 -0.096 0.000 2.680 35 R HA 0.840 5.181 4.340 0.000 0.000 0.269 35 R C -2.041 174.298 176.300 0.065 0.000 1.026 35 R CA -0.574 55.488 56.100 -0.064 0.000 0.889 35 R CB 1.520 31.753 30.300 -0.111 0.000 1.241 35 R HN 1.076 nan 8.270 nan 0.000 0.463 36 F N 1.473 121.388 119.950 -0.059 0.000 2.561 36 F HA 0.549 5.076 4.527 0.000 0.000 0.313 36 F C -1.590 174.205 175.800 -0.008 0.000 1.126 36 F CA -0.577 57.431 58.000 0.012 0.000 0.918 36 F CB 2.361 41.423 39.000 0.104 0.000 1.199 36 F HN 0.731 nan 8.300 nan 0.000 0.444 37 D N 2.859 122.916 120.400 -0.572 0.000 2.686 37 D HA 0.170 4.810 4.640 0.000 0.000 0.249 37 D C 0.524 176.606 176.300 -0.364 0.000 1.260 37 D CA -0.072 53.768 54.000 -0.266 0.000 0.910 37 D CB 2.055 42.746 40.800 -0.181 0.000 1.323 37 D HN 0.539 nan 8.370 nan 0.000 0.561 38 S N 2.411 118.134 115.700 0.037 0.000 2.465 38 S HA -0.176 4.294 4.470 0.000 0.000 0.241 38 S C 0.938 175.555 174.600 0.029 0.000 1.000 38 S CA 0.870 59.163 58.200 0.156 0.000 0.964 38 S CB 0.107 63.528 63.200 0.370 0.000 0.763 38 S HN 0.382 nan 8.310 nan 0.000 0.512 39 D N 1.625 122.013 120.400 -0.019 0.000 2.350 39 D HA 0.448 5.088 4.640 0.000 0.000 0.213 39 D C 0.824 177.085 176.300 -0.066 0.000 1.031 39 D CA 0.463 54.450 54.000 -0.022 0.000 0.861 39 D CB 0.194 40.988 40.800 -0.010 0.000 0.926 39 D HN 0.588 nan 8.370 nan 0.000 0.520 40 A N 0.224 122.964 122.820 -0.132 0.000 2.313 40 A HA 0.564 4.884 4.320 0.000 0.000 0.261 40 A C 1.466 178.980 177.584 -0.117 0.000 1.090 40 A CA 0.292 52.242 52.037 -0.144 0.000 0.807 40 A CB 0.670 19.540 19.000 -0.216 0.000 1.055 40 A HN 0.118 nan 8.150 nan 0.000 0.492 41 A N 0.390 123.154 122.820 -0.093 0.000 1.968 41 A HA 0.023 4.343 4.320 0.000 0.000 0.217 41 A C 2.368 179.914 177.584 -0.062 0.000 1.169 41 A CA 1.972 53.970 52.037 -0.064 0.000 0.638 41 A CB -0.982 17.986 19.000 -0.053 0.000 0.812 41 A HN 1.611 nan 8.150 nan 0.000 0.446 42 S N -1.628 114.019 115.700 -0.088 0.000 2.383 42 S HA -0.180 4.290 4.470 0.000 0.000 0.227 42 S C 0.954 175.537 174.600 -0.027 0.000 1.026 42 S CA 1.250 59.411 58.200 -0.065 0.000 0.981 42 S CB -0.307 62.841 63.200 -0.087 0.000 0.818 42 S HN 0.508 nan 8.310 nan 0.000 0.472 43 Q N 0.292 120.047 119.800 -0.076 0.000 2.481 43 Q HA -0.141 4.199 4.340 0.000 0.000 0.272 43 Q C -0.448 175.719 176.000 0.280 0.000 1.157 43 Q CA 1.076 56.914 55.803 0.059 0.000 0.935 43 Q CB -1.630 27.174 28.738 0.111 0.000 1.338 43 Q HN 0.769 nan 8.270 nan 0.000 0.494 44 R N -0.764 119.855 120.500 0.198 0.000 2.808 44 R HA 0.582 4.922 4.340 0.000 0.000 0.272 44 R C -0.041 176.498 176.300 0.400 0.000 0.995 44 R CA -1.261 55.029 56.100 0.316 0.000 0.917 44 R CB 0.914 31.306 30.300 0.155 0.000 1.217 44 R HN 0.088 nan 8.270 nan 0.000 0.471 45 M N 1.835 121.709 119.600 0.457 0.000 2.238 45 M HA 0.086 4.566 4.480 0.000 0.000 0.350 45 M C -0.685 175.817 176.300 0.336 0.000 1.321 45 M CA 1.075 56.639 55.300 0.439 0.000 1.097 45 M CB 0.394 33.198 32.600 0.340 0.000 1.713 45 M HN 0.403 nan 8.290 nan 0.000 0.455 46 E N 6.179 126.492 120.200 0.189 0.000 2.235 46 E HA 0.577 4.927 4.350 0.000 0.000 0.265 46 E C -2.528 174.108 176.600 0.061 0.000 0.940 46 E CA -2.082 54.314 56.400 -0.007 0.000 0.819 46 E CB 1.198 30.841 29.700 -0.095 0.000 1.206 46 E HN 0.492 nan 8.360 nan 0.000 0.409 47 P HA 0.257 nan 4.420 nan 0.000 0.288 47 P C -0.385 176.861 177.300 -0.089 0.000 1.267 47 P CA -0.426 62.684 63.100 0.017 0.000 0.815 47 P CB 1.333 32.969 31.700 -0.105 0.000 0.989 48 R N 0.840 121.266 120.500 -0.123 0.000 2.541 48 R HA 0.438 4.778 4.340 0.000 0.000 0.332 48 R C -0.131 176.032 176.300 -0.230 0.000 0.951 48 R CA -0.203 55.791 56.100 -0.177 0.000 1.136 48 R CB 0.902 31.081 30.300 -0.202 0.000 1.449 48 R HN 0.577 nan 8.270 nan 0.000 0.531 49 A N 0.960 123.573 122.820 -0.345 0.000 2.374 49 A HA 0.599 4.919 4.320 0.000 0.000 0.305 49 A C -2.197 175.034 177.584 -0.587 0.000 1.053 49 A CA -1.317 50.371 52.037 -0.581 0.000 0.726 49 A CB 1.850 20.158 19.000 -1.153 0.000 1.229 49 A HN -0.183 nan 8.150 nan 0.000 0.431 50 P HA -0.202 nan 4.420 nan 0.000 0.216 50 P C 1.467 178.708 177.300 -0.098 0.000 1.157 50 P CA 2.095 65.102 63.100 -0.154 0.000 0.880 50 P CB -0.106 31.581 31.700 -0.021 0.000 0.791 51 W N -1.012 120.315 121.300 0.046 0.000 2.468 51 W HA -0.050 4.610 4.660 0.000 0.000 0.262 51 W C 1.381 177.943 176.519 0.071 0.000 1.241 51 W CA 0.005 57.378 57.345 0.046 0.000 1.232 51 W CB -1.590 27.881 29.460 0.019 0.000 1.124 51 W HN -0.059 nan 8.180 nan 0.000 0.597 52 I N 2.113 122.571 120.570 -0.188 0.000 2.756 52 I HA -0.171 3.999 4.170 0.000 0.000 0.262 52 I C 2.131 178.386 176.117 0.232 0.000 1.225 52 I CA 1.262 62.563 61.300 0.001 0.000 1.472 52 I CB -0.433 37.515 38.000 -0.087 0.000 1.094 52 I HN -0.197 nan 8.210 nan 0.000 0.454 53 E N 0.180 120.506 120.200 0.210 0.000 2.472 53 E HA -0.177 4.174 4.350 0.000 0.000 0.200 53 E C 1.825 178.568 176.600 0.237 0.000 1.046 53 E CA 0.432 56.994 56.400 0.269 0.000 0.871 53 E CB -0.099 29.682 29.700 0.135 0.000 0.806 53 E HN 0.658 nan 8.360 nan 0.000 0.533 54 Q N 0.263 120.182 119.800 0.198 0.000 2.369 54 Q HA -0.056 4.284 4.340 0.000 0.000 0.206 54 Q C 0.321 176.397 176.000 0.127 0.000 0.963 54 Q CA 0.453 56.350 55.803 0.157 0.000 0.894 54 Q CB 0.296 29.130 28.738 0.160 0.000 0.965 54 Q HN 0.130 nan 8.270 nan 0.000 0.475 55 E N 0.235 120.492 120.200 0.094 0.000 2.392 55 E HA 0.195 4.545 4.350 0.000 0.000 0.259 55 E C 0.150 176.843 176.600 0.156 0.000 1.108 55 E CA 0.095 56.478 56.400 -0.029 0.000 0.916 55 E CB 0.627 29.979 29.700 -0.580 0.000 0.989 55 E HN 0.197 nan 8.360 nan 0.000 0.432 56 G N 0.789 109.684 108.800 0.157 0.000 2.531 56 G HA2 0.287 4.247 3.960 0.000 0.000 0.313 56 G HA3 0.287 4.247 3.960 0.000 0.000 0.313 56 G C -1.763 173.335 174.900 0.329 0.000 1.238 56 G CA -1.104 44.136 45.100 0.234 0.000 0.994 56 G HN 0.258 nan 8.290 nan 0.000 0.493 57 P HA -0.110 nan 4.420 nan 0.000 0.216 57 P C 1.451 178.924 177.300 0.288 0.000 1.153 57 P CA 1.343 64.647 63.100 0.339 0.000 0.858 57 P CB 0.229 32.057 31.700 0.215 0.000 0.789 58 E N -2.299 118.028 120.200 0.211 0.000 2.268 58 E HA -0.206 4.144 4.350 0.000 0.000 0.195 58 E C 1.829 178.514 176.600 0.141 0.000 0.995 58 E CA 0.591 57.089 56.400 0.162 0.000 0.836 58 E CB -0.515 29.270 29.700 0.142 0.000 0.763 58 E HN 0.363 nan 8.360 nan 0.000 0.491 59 Y N 0.121 120.414 120.300 -0.012 0.000 2.133 59 Y HA -0.235 4.315 4.550 0.000 0.000 0.287 59 Y C 1.601 177.340 175.900 -0.268 0.000 1.134 59 Y CA 1.631 59.615 58.100 -0.194 0.000 1.133 59 Y CB -0.428 37.796 38.460 -0.393 0.000 0.987 59 Y HN 0.026 nan 8.280 nan 0.000 0.502 60 W N 0.876 122.287 121.300 0.185 0.000 2.363 60 W HA -0.174 4.486 4.660 0.000 0.000 0.296 60 W C 2.137 178.655 176.519 -0.002 0.000 1.212 60 W CA 1.017 58.403 57.345 0.069 0.000 1.260 60 W CB -0.394 29.152 29.460 0.143 0.000 1.131 60 W HN 0.069 nan 8.180 nan 0.000 0.530 61 D N -0.379 120.142 120.400 0.201 0.000 2.097 61 D HA -0.125 4.515 4.640 0.000 0.000 0.195 61 D C 2.405 178.716 176.300 0.018 0.000 0.989 61 D CA 1.871 55.939 54.000 0.113 0.000 0.827 61 D CB -1.146 39.716 40.800 0.103 0.000 0.966 61 D HN 0.227 nan 8.370 nan 0.000 0.456 62 G N 0.996 109.769 108.800 -0.044 0.000 2.418 62 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 62 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 62 G C 1.528 176.317 174.900 -0.184 0.000 1.158 62 G CA 0.458 45.496 45.100 -0.103 0.000 0.771 62 G HN 0.135 nan 8.290 nan 0.000 0.545 63 E N 0.417 120.427 120.200 -0.316 0.000 2.150 63 E HA -0.055 4.295 4.350 0.000 0.000 0.193 63 E C 2.714 179.219 176.600 -0.159 0.000 0.985 63 E CA 1.001 57.199 56.400 -0.336 0.000 0.814 63 E CB -0.589 28.777 29.700 -0.556 0.000 0.752 63 E HN 0.316 nan 8.360 nan 0.000 0.466 64 T N 1.089 115.615 114.554 -0.046 0.000 2.701 64 T HA -0.140 4.210 4.350 0.000 0.000 0.263 64 T C 1.954 176.608 174.700 -0.077 0.000 1.040 64 T CA 1.412 63.523 62.100 0.019 0.000 1.147 64 T CB -0.070 68.871 68.868 0.122 0.000 0.865 64 T HN 0.167 nan 8.240 nan 0.000 0.426 65 R N 1.233 121.696 120.500 -0.063 0.000 2.083 65 R HA -0.122 4.218 4.340 0.000 0.000 0.237 65 R C 2.250 178.482 176.300 -0.113 0.000 1.137 65 R CA 1.655 57.710 56.100 -0.076 0.000 0.951 65 R CB -0.102 30.168 30.300 -0.051 0.000 0.851 65 R HN 0.316 nan 8.270 nan 0.000 0.434 66 K N -0.121 120.205 120.400 -0.125 0.000 2.057 66 K HA -0.099 4.221 4.320 0.000 0.000 0.207 66 K C 2.043 178.564 176.600 -0.132 0.000 1.049 66 K CA 1.375 57.598 56.287 -0.107 0.000 0.931 66 K CB -0.278 32.143 32.500 -0.131 0.000 0.714 66 K HN 0.079 nan 8.250 nan 0.000 0.440 67 V N 1.892 121.646 119.914 -0.267 0.000 2.626 67 V HA -0.224 3.896 4.120 0.000 0.000 0.252 67 V C 1.776 177.617 176.094 -0.422 0.000 1.067 67 V CA 1.720 63.808 62.300 -0.355 0.000 1.081 67 V CB -0.213 31.418 31.823 -0.321 0.000 0.686 67 V HN 0.250 nan 8.190 nan 0.000 0.468 68 K N -0.266 119.885 120.400 -0.415 0.000 2.217 68 K HA 0.022 4.342 4.320 0.000 0.000 0.202 68 K C 2.175 178.582 176.600 -0.322 0.000 1.051 68 K CA 1.148 57.181 56.287 -0.422 0.000 0.952 68 K CB -0.269 32.077 32.500 -0.257 0.000 0.736 68 K HN 0.540 nan 8.250 nan 0.000 0.453 69 A N 0.727 123.423 122.820 -0.207 0.000 1.930 69 A HA -0.160 4.160 4.320 0.000 0.000 0.217 69 A C 1.561 179.010 177.584 -0.224 0.000 1.175 69 A CA 1.357 53.290 52.037 -0.173 0.000 0.627 69 A CB -0.552 18.375 19.000 -0.121 0.000 0.815 69 A HN 0.235 nan 8.150 nan 0.000 0.443 70 H N -0.805 118.018 119.070 -0.412 0.000 2.326 70 H HA -0.059 4.497 4.556 0.000 0.000 0.301 70 H C 2.629 177.542 175.328 -0.690 0.000 1.081 70 H CA 1.544 57.289 56.048 -0.506 0.000 1.334 70 H CB -0.340 29.109 29.762 -0.523 0.000 1.385 70 H HN 0.480 nan 8.280 nan 0.000 0.504 71 S N 0.121 115.269 115.700 -0.920 0.000 2.359 71 S HA -0.249 4.221 4.470 0.000 0.000 0.224 71 S C 1.996 176.306 174.600 -0.482 0.000 1.035 71 S CA 1.619 59.056 58.200 -1.273 0.000 1.018 71 S CB -0.139 62.239 63.200 -1.370 0.000 0.876 71 S HN 0.503 nan 8.310 nan 0.000 0.448 72 Q N -0.383 119.213 119.800 -0.339 0.000 2.096 72 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 72 Q C 2.326 178.259 176.000 -0.112 0.000 0.982 72 Q CA 1.914 57.609 55.803 -0.180 0.000 0.850 72 Q CB -0.533 28.112 28.738 -0.155 0.000 0.901 72 Q HN 0.544 nan 8.270 nan 0.000 0.422 73 T N -0.096 114.382 114.554 -0.128 0.000 2.737 73 T HA -0.144 4.206 4.350 0.000 0.000 0.265 73 T C 1.425 176.191 174.700 0.109 0.000 1.038 73 T CA 1.374 63.448 62.100 -0.044 0.000 1.144 73 T CB -0.267 68.536 68.868 -0.108 0.000 0.866 73 T HN 0.311 nan 8.240 nan 0.000 0.434 74 H N 0.825 119.877 119.070 -0.029 0.000 2.387 74 H HA 0.062 4.618 4.556 0.000 0.000 0.299 74 H C 2.413 177.777 175.328 0.059 0.000 1.099 74 H CA 1.259 57.366 56.048 0.098 0.000 1.315 74 H CB -0.186 29.694 29.762 0.196 0.000 1.380 74 H HN 0.213 nan 8.280 nan 0.000 0.513 75 R N 0.148 120.721 120.500 0.122 0.000 2.073 75 R HA -0.102 4.238 4.340 0.000 0.000 0.234 75 R C 2.093 178.406 176.300 0.021 0.000 1.134 75 R CA 1.392 57.529 56.100 0.061 0.000 0.952 75 R CB -0.263 30.045 30.300 0.013 0.000 0.850 75 R HN 0.127 nan 8.270 nan 0.000 0.433 76 V N 1.654 121.568 119.914 0.000 0.000 2.255 76 V HA -0.272 3.848 4.120 0.000 0.000 0.247 76 V C 1.726 177.785 176.094 -0.059 0.000 1.051 76 V CA 2.217 64.498 62.300 -0.031 0.000 1.018 76 V CB -0.587 31.215 31.823 -0.035 0.000 0.641 76 V HN 0.380 nan 8.190 nan 0.000 0.445 77 D N 0.056 120.437 120.400 -0.032 0.000 2.149 77 D HA -0.187 4.453 4.640 0.000 0.000 0.194 77 D C 2.100 178.291 176.300 -0.181 0.000 1.001 77 D CA 1.274 55.220 54.000 -0.090 0.000 0.849 77 D CB -0.399 40.424 40.800 0.038 0.000 0.939 77 D HN 0.343 nan 8.370 nan 0.000 0.449 78 L N 0.292 121.463 121.223 -0.086 0.000 2.042 78 L HA -0.144 4.197 4.340 0.000 0.000 0.210 78 L C 2.531 179.322 176.870 -0.131 0.000 1.076 78 L CA 1.562 56.358 54.840 -0.072 0.000 0.749 78 L CB -0.724 41.359 42.059 0.040 0.000 0.893 78 L HN 0.129 nan 8.230 nan 0.000 0.432 79 G N -1.141 107.591 108.800 -0.114 0.000 2.433 79 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 79 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 79 G C 1.529 176.293 174.900 -0.228 0.000 1.186 79 G CA 1.193 46.217 45.100 -0.127 0.000 0.779 79 G HN 0.261 nan 8.290 nan 0.000 0.543 80 T N 1.491 115.863 114.554 -0.303 0.000 2.653 80 T HA -0.135 4.215 4.350 0.000 0.000 0.268 80 T C 2.423 176.651 174.700 -0.785 0.000 1.035 80 T CA 1.322 63.106 62.100 -0.525 0.000 1.154 80 T CB -0.303 68.242 68.868 -0.539 0.000 0.862 80 T HN 0.140 nan 8.240 nan 0.000 0.441 81 L N 0.355 121.158 121.223 -0.699 0.000 2.141 81 L HA -0.049 4.291 4.340 0.000 0.000 0.209 81 L C 2.844 179.469 176.870 -0.408 0.000 1.094 81 L CA 1.163 55.546 54.840 -0.762 0.000 0.763 81 L CB -0.486 40.851 42.059 -1.204 0.000 0.908 81 L HN 0.185 nan 8.230 nan 0.000 0.437 82 R N 0.370 120.693 120.500 -0.295 0.000 2.081 82 R HA -0.145 4.196 4.340 0.000 0.000 0.235 82 R C 2.212 178.469 176.300 -0.072 0.000 1.131 82 R CA 1.574 57.587 56.100 -0.144 0.000 0.960 82 R CB -0.470 29.751 30.300 -0.131 0.000 0.856 82 R HN 0.367 nan 8.270 nan 0.000 0.436 83 G N 0.101 108.825 108.800 -0.128 0.000 2.453 83 G HA2 -0.271 3.689 3.960 0.000 0.000 0.215 83 G HA3 -0.271 3.689 3.960 0.000 0.000 0.215 83 G C 1.045 175.963 174.900 0.031 0.000 1.201 83 G CA 0.646 45.715 45.100 -0.053 0.000 0.784 83 G HN 0.282 nan 8.290 nan 0.000 0.545 84 Y N 0.294 120.466 120.300 -0.213 0.000 2.096 84 Y HA -0.159 4.392 4.550 0.000 0.000 0.278 84 Y C 2.202 177.876 175.900 -0.376 0.000 1.192 84 Y CA 0.560 58.451 58.100 -0.349 0.000 1.143 84 Y CB -0.998 37.136 38.460 -0.543 0.000 0.963 84 Y HN 0.329 nan 8.280 nan 0.000 0.505 85 Y N -0.091 120.281 120.300 0.120 0.000 2.495 85 Y HA 0.141 4.692 4.550 0.000 0.000 0.293 85 Y C 0.891 176.825 175.900 0.056 0.000 1.186 85 Y CA -0.500 57.655 58.100 0.092 0.000 1.266 85 Y CB -0.915 37.626 38.460 0.135 0.000 1.101 85 Y HN 0.098 nan 8.280 nan 0.000 0.517 86 N N 1.818 120.595 118.700 0.127 0.000 2.689 86 N HA -0.252 4.488 4.740 0.000 0.000 0.263 86 N C -0.804 174.762 175.510 0.093 0.000 0.987 86 N CA 0.603 53.704 53.050 0.084 0.000 0.782 86 N CB -0.525 38.002 38.487 0.068 0.000 0.903 86 N HN 0.520 nan 8.380 nan 0.000 0.547 87 Q N -0.421 119.430 119.800 0.084 0.000 2.204 87 Q HA 0.492 4.832 4.340 0.000 0.000 0.254 87 Q C 0.337 176.374 176.000 0.061 0.000 0.981 87 Q CA -0.675 55.176 55.803 0.080 0.000 0.897 87 Q CB 1.170 29.937 28.738 0.048 0.000 1.273 87 Q HN 0.515 nan 8.270 nan 0.000 0.464 88 S N -0.252 115.501 115.700 0.088 0.000 2.593 88 S HA 0.061 4.531 4.470 0.000 0.000 0.269 88 S C 0.391 175.040 174.600 0.081 0.000 1.334 88 S CA -0.444 57.800 58.200 0.073 0.000 1.015 88 S CB 0.797 64.040 63.200 0.072 0.000 0.912 88 S HN 0.670 nan 8.310 nan 0.000 0.541 89 E N 0.670 120.905 120.200 0.058 0.000 2.435 89 E HA 0.079 4.429 4.350 0.000 0.000 0.195 89 E C 1.933 178.574 176.600 0.069 0.000 1.029 89 E CA 0.542 56.975 56.400 0.056 0.000 0.865 89 E CB -0.170 29.550 29.700 0.033 0.000 0.833 89 E HN 0.796 nan 8.360 nan 0.000 0.510 90 A N 1.317 124.178 122.820 0.068 0.000 1.930 90 A HA 0.115 4.435 4.320 0.000 0.000 0.215 90 A C 1.562 179.185 177.584 0.065 0.000 1.176 90 A CA 0.770 52.841 52.037 0.057 0.000 0.632 90 A CB -0.419 18.605 19.000 0.040 0.000 0.819 90 A HN 0.241 nan 8.150 nan 0.000 0.445 91 G N -0.290 108.568 108.800 0.096 0.000 2.527 91 G HA2 0.384 4.344 3.960 0.000 0.000 0.248 91 G HA3 0.384 4.344 3.960 0.000 0.000 0.248 91 G C 0.081 175.024 174.900 0.071 0.000 1.231 91 G CA 0.531 45.666 45.100 0.058 0.000 0.838 91 G HN 0.413 nan 8.290 nan 0.000 0.570 92 S N 0.397 116.050 115.700 -0.078 0.000 2.475 92 S HA 0.510 4.980 4.470 0.000 0.000 0.281 92 S C -0.431 174.011 174.600 -0.264 0.000 1.198 92 S CA -0.666 57.498 58.200 -0.061 0.000 1.063 92 S CB 0.300 63.466 63.200 -0.056 0.000 0.972 92 S HN 0.619 nan 8.310 nan 0.000 0.486 93 H N 1.452 120.522 119.070 -0.000 0.000 2.797 93 H HA 0.593 5.149 4.556 0.000 0.000 0.372 93 H C -0.261 175.055 175.328 -0.020 0.000 1.168 93 H CA -0.497 55.520 56.048 -0.052 0.000 1.163 93 H CB 2.007 31.776 29.762 0.012 0.000 1.778 93 H HN 0.561 nan 8.280 nan 0.000 0.551 94 T N 1.317 115.876 114.554 0.008 0.000 2.885 94 T HA 0.555 4.905 4.350 0.000 0.000 0.285 94 T C -0.850 173.883 174.700 0.054 0.000 1.019 94 T CA -0.709 61.408 62.100 0.028 0.000 1.010 94 T CB 1.460 70.313 68.868 -0.024 0.000 1.022 94 T HN 0.202 nan 8.240 nan 0.000 0.466 95 V N 2.720 122.675 119.914 0.069 0.000 2.577 95 V HA 0.471 4.591 4.120 0.000 0.000 0.303 95 V C -0.871 175.249 176.094 0.043 0.000 1.042 95 V CA -0.691 61.584 62.300 -0.042 0.000 0.872 95 V CB 1.959 33.684 31.823 -0.163 0.000 0.998 95 V HN 0.845 nan 8.190 nan 0.000 0.423 96 Q N 3.702 123.532 119.800 0.051 0.000 2.375 96 Q HA 0.714 5.054 4.340 0.000 0.000 0.271 96 Q C -0.818 175.434 176.000 0.420 0.000 1.074 96 Q CA -0.718 55.239 55.803 0.256 0.000 0.808 96 Q CB 3.274 32.131 28.738 0.198 0.000 1.327 96 Q HN 0.649 nan 8.270 nan 0.000 0.441 97 R N 2.396 123.256 120.500 0.599 0.000 2.621 97 R HA 0.630 4.970 4.340 0.000 0.000 0.284 97 R C -1.753 174.846 176.300 0.499 0.000 0.998 97 R CA -0.583 55.900 56.100 0.638 0.000 0.895 97 R CB 1.623 32.375 30.300 0.753 0.000 1.195 97 R HN 0.593 nan 8.270 nan 0.000 0.450 98 M N 5.087 124.864 119.600 0.296 0.000 2.324 98 M HA 0.360 4.840 4.480 0.000 0.000 0.288 98 M C -2.122 174.307 176.300 0.215 0.000 1.097 98 M CA -0.622 54.717 55.300 0.065 0.000 0.928 98 M CB 1.919 34.478 32.600 -0.068 0.000 1.648 98 M HN 0.736 nan 8.290 nan 0.000 0.460 99 Y N 1.474 121.910 120.300 0.227 0.000 2.638 99 Y HA 0.917 5.467 4.550 0.000 0.000 0.335 99 Y C -0.631 175.462 175.900 0.322 0.000 1.155 99 Y CA -0.513 57.796 58.100 0.347 0.000 1.046 99 Y CB 1.002 39.731 38.460 0.449 0.000 1.303 99 Y HN 0.939 nan 8.280 nan 0.000 0.460 100 G N -0.583 108.447 108.800 0.384 0.000 2.317 100 G HA2 0.508 4.468 3.960 0.000 0.000 0.293 100 G HA3 0.508 4.468 3.960 0.000 0.000 0.293 100 G C -1.576 173.066 174.900 -0.430 0.000 1.287 100 G CA -0.373 44.850 45.100 0.204 0.000 0.850 100 G HN 1.725 nan 8.290 nan 0.000 0.515 101 c N -1.122 117.402 118.600 -0.126 0.000 3.090 101 c HA 0.904 5.474 4.570 0.000 0.000 0.305 101 c C -1.436 172.691 174.090 0.061 0.000 1.292 101 c CA -1.144 55.104 56.329 -0.136 0.000 1.482 101 c CB 1.594 44.139 42.510 0.058 0.000 1.897 101 c HN 0.723 nan 8.230 nan 0.000 0.469 102 D N 0.808 121.209 120.400 0.001 0.000 2.350 102 D HA 0.700 5.340 4.640 0.000 0.000 0.245 102 D C -0.242 176.010 176.300 -0.080 0.000 1.036 102 D CA -0.108 53.906 54.000 0.023 0.000 0.848 102 D CB 2.096 42.922 40.800 0.043 0.000 1.307 102 D HN 0.976 nan 8.370 nan 0.000 0.469 103 V N -1.186 118.734 119.914 0.010 0.000 2.914 103 V HA 0.982 5.102 4.120 0.000 0.000 0.314 103 V C 0.580 176.729 176.094 0.092 0.000 1.084 103 V CA -0.835 61.493 62.300 0.047 0.000 0.963 103 V CB 1.558 33.446 31.823 0.109 0.000 1.025 103 V HN 0.487 nan 8.190 nan 0.000 0.432 104 G N 0.928 109.797 108.800 0.114 0.000 2.535 104 G HA2 0.391 4.351 3.960 0.000 0.000 0.282 104 G HA3 0.391 4.351 3.960 0.000 0.000 0.282 104 G C 0.780 175.824 174.900 0.241 0.000 1.350 104 G CA 0.139 45.309 45.100 0.116 0.000 1.039 104 G HN 0.964 nan 8.290 nan 0.000 0.509 105 S N 0.013 115.814 115.700 0.169 0.000 2.442 105 S HA -0.123 4.347 4.470 0.000 0.000 0.236 105 S C 1.717 176.403 174.600 0.142 0.000 1.007 105 S CA 1.695 60.015 58.200 0.200 0.000 0.965 105 S CB -0.205 63.042 63.200 0.079 0.000 0.773 105 S HN 0.749 nan 8.310 nan 0.000 0.504 106 D N -1.545 118.921 120.400 0.110 0.000 2.339 106 D HA -0.037 4.603 4.640 0.000 0.000 0.217 106 D C -0.261 176.118 176.300 0.132 0.000 1.050 106 D CA -0.179 53.816 54.000 -0.009 0.000 0.856 106 D CB -0.405 40.398 40.800 0.005 0.000 0.922 106 D HN 0.319 nan 8.370 nan 0.000 0.518 107 W N 0.805 122.136 121.300 0.051 0.000 4.034 107 W HA -0.219 4.441 4.660 0.000 0.000 0.345 107 W C -0.406 176.140 176.519 0.046 0.000 1.308 107 W CA -0.656 56.719 57.345 0.051 0.000 0.740 107 W CB -2.685 26.785 29.460 0.017 0.000 2.404 107 W HN 0.105 nan 8.180 nan 0.000 1.353 108 R N -0.072 120.575 120.500 0.245 0.000 2.668 108 R HA 0.544 4.884 4.340 0.000 0.000 0.279 108 R C 0.179 176.590 176.300 0.185 0.000 0.976 108 R CA -1.343 54.870 56.100 0.189 0.000 0.978 108 R CB 1.007 31.391 30.300 0.141 0.000 1.133 108 R HN -0.145 nan 8.270 nan 0.000 0.484 109 F N 2.351 122.335 119.950 0.057 0.000 2.612 109 F HA -0.098 4.429 4.527 0.000 0.000 0.389 109 F C 0.348 176.177 175.800 0.049 0.000 1.055 109 F CA 0.713 58.739 58.000 0.043 0.000 1.232 109 F CB 0.399 39.409 39.000 0.016 0.000 1.044 109 F HN 0.428 nan 8.300 nan 0.000 0.560 110 L N 5.121 125.892 121.223 -0.752 0.000 2.519 110 L HA 0.287 4.627 4.340 0.000 0.000 0.194 110 L C 0.199 176.540 176.870 -0.881 0.000 1.072 110 L CA -0.037 54.482 54.840 -0.536 0.000 0.845 110 L CB 0.112 42.023 42.059 -0.246 0.000 1.138 110 L HN 0.674 nan 8.230 nan 0.000 0.487 111 R N -0.963 118.876 120.500 -1.101 0.000 2.692 111 R HA 0.638 4.978 4.340 0.000 0.000 0.269 111 R C -1.079 175.029 176.300 -0.319 0.000 1.030 111 R CA -0.703 55.035 56.100 -0.604 0.000 0.882 111 R CB 1.379 31.630 30.300 -0.081 0.000 1.250 111 R HN -0.056 nan 8.270 nan 0.000 0.465 112 G N 0.638 109.511 108.800 0.123 0.000 2.605 112 G HA2 0.748 4.708 3.960 0.000 0.000 0.296 112 G HA3 0.748 4.708 3.960 0.000 0.000 0.296 112 G C -1.790 173.132 174.900 0.037 0.000 1.304 112 G CA -0.942 44.155 45.100 -0.005 0.000 0.941 112 G HN 0.616 nan 8.290 nan 0.000 0.475 113 Y N -1.655 118.799 120.300 0.256 0.000 2.558 113 Y HA 0.728 5.278 4.550 0.000 0.000 0.333 113 Y C -1.134 174.986 175.900 0.367 0.000 1.125 113 Y CA -1.549 56.700 58.100 0.248 0.000 1.039 113 Y CB 1.596 40.167 38.460 0.186 0.000 1.331 113 Y HN 0.808 nan 8.280 nan 0.000 0.456 114 H N 0.957 120.272 119.070 0.409 0.000 3.240 114 H HA 0.531 5.087 4.556 0.000 0.000 0.326 114 H C -1.732 173.885 175.328 0.482 0.000 1.015 114 H CA -0.316 55.997 56.048 0.441 0.000 1.504 114 H CB 1.331 31.279 29.762 0.310 0.000 1.754 114 H HN 0.798 nan 8.280 nan 0.000 0.505 115 Q N 3.382 123.300 119.800 0.196 0.000 2.342 115 Q HA 0.334 4.674 4.340 0.000 0.000 0.267 115 Q C -1.552 174.642 176.000 0.323 0.000 1.038 115 Q CA -1.134 54.844 55.803 0.291 0.000 0.832 115 Q CB 2.772 31.674 28.738 0.272 0.000 1.323 115 Q HN 0.519 nan 8.270 nan 0.000 0.448 116 Y N 0.582 121.046 120.300 0.272 0.000 2.406 116 Y HA 0.711 5.261 4.550 0.000 0.000 0.340 116 Y C -1.371 174.717 175.900 0.313 0.000 0.975 116 Y CA -1.101 57.177 58.100 0.297 0.000 1.056 116 Y CB 1.735 40.447 38.460 0.420 0.000 1.210 116 Y HN 0.727 nan 8.280 nan 0.000 0.448 117 A N 4.467 127.327 122.820 0.066 0.000 2.454 117 A HA 0.693 5.013 4.320 0.000 0.000 0.302 117 A C -2.557 174.970 177.584 -0.094 0.000 1.079 117 A CA -0.624 51.447 52.037 0.056 0.000 0.731 117 A CB 1.385 20.449 19.000 0.107 0.000 1.299 117 A HN 0.627 nan 8.150 nan 0.000 0.413 118 Y N 1.174 121.387 120.300 -0.145 0.000 2.338 118 Y HA 0.431 4.981 4.550 0.000 0.000 0.333 118 Y C -0.240 175.601 175.900 -0.098 0.000 0.968 118 Y CA -1.050 56.927 58.100 -0.204 0.000 1.123 118 Y CB 1.096 39.396 38.460 -0.267 0.000 1.165 118 Y HN 0.888 nan 8.280 nan 0.000 0.452 119 D N 4.526 124.646 120.400 -0.467 0.000 2.772 119 D HA -0.183 4.457 4.640 0.000 0.000 0.233 119 D C 1.116 177.302 176.300 -0.191 0.000 1.143 119 D CA 1.896 55.658 54.000 -0.396 0.000 0.700 119 D CB -1.145 39.316 40.800 -0.565 0.000 1.076 119 D HN 1.281 nan 8.370 nan 0.000 0.430 120 G N -0.635 108.105 108.800 -0.100 0.000 2.143 120 G HA2 -0.349 3.611 3.960 0.000 0.000 0.249 120 G HA3 -0.349 3.611 3.960 0.000 0.000 0.249 120 G C 0.234 175.128 174.900 -0.011 0.000 0.981 120 G CA 0.840 45.916 45.100 -0.041 0.000 0.665 120 G HN 0.498 nan 8.290 nan 0.000 0.528 121 K N 0.258 120.660 120.400 0.003 0.000 2.375 121 K HA 0.433 4.753 4.320 0.000 0.000 0.249 121 K C -0.910 175.756 176.600 0.110 0.000 0.942 121 K CA -1.181 55.132 56.287 0.044 0.000 0.806 121 K CB 1.390 33.904 32.500 0.024 0.000 1.227 121 K HN 0.018 nan 8.250 nan 0.000 0.430 122 D N 1.308 121.780 120.400 0.120 0.000 2.525 122 D HA -0.098 4.542 4.640 0.000 0.000 0.235 122 D C 0.018 176.450 176.300 0.220 0.000 1.137 122 D CA 0.786 54.885 54.000 0.165 0.000 0.868 122 D CB 0.419 41.298 40.800 0.133 0.000 1.180 122 D HN 0.515 nan 8.370 nan 0.000 0.465 123 Y N 2.273 122.653 120.300 0.132 0.000 2.736 123 Y HA 0.387 4.937 4.550 0.000 0.000 0.272 123 Y C -0.032 175.952 175.900 0.140 0.000 1.118 123 Y CA -0.041 58.138 58.100 0.132 0.000 1.248 123 Y CB 0.836 39.352 38.460 0.094 0.000 1.437 123 Y HN 0.422 nan 8.280 nan 0.000 0.481 124 I N 0.757 121.468 120.570 0.235 0.000 2.785 124 I HA 0.616 4.786 4.170 0.000 0.000 0.293 124 I C -2.003 174.396 176.117 0.471 0.000 1.446 124 I CA -0.783 60.643 61.300 0.210 0.000 1.028 124 I CB 1.838 39.856 38.000 0.029 0.000 1.349 124 I HN 0.132 nan 8.210 nan 0.000 0.438 125 A N 5.970 129.094 122.820 0.507 0.000 2.539 125 A HA 0.728 5.049 4.320 0.000 0.000 0.296 125 A C -1.888 176.071 177.584 0.626 0.000 1.073 125 A CA -0.561 51.816 52.037 0.568 0.000 0.700 125 A CB 1.790 21.009 19.000 0.365 0.000 1.296 125 A HN 0.670 nan 8.150 nan 0.000 0.405 126 L N 1.609 123.130 121.223 0.497 0.000 2.313 126 L HA 0.383 4.723 4.340 0.000 0.000 0.282 126 L C 0.397 177.294 176.870 0.045 0.000 1.092 126 L CA 0.199 55.032 54.840 -0.012 0.000 0.831 126 L CB 0.052 42.019 42.059 -0.153 0.000 1.159 126 L HN 0.703 nan 8.230 nan 0.000 0.442 127 K N 3.074 123.453 120.400 -0.035 0.000 2.187 127 K HA -0.012 4.308 4.320 0.000 0.000 0.247 127 K C 0.840 177.458 176.600 0.030 0.000 1.019 127 K CA -0.005 56.300 56.287 0.029 0.000 0.893 127 K CB 0.458 32.967 32.500 0.016 0.000 1.025 127 K HN 0.623 nan 8.250 nan 0.000 0.500 128 E N 1.473 121.711 120.200 0.063 0.000 2.130 128 E HA -0.240 4.110 4.350 0.000 0.000 0.196 128 E C 1.065 177.706 176.600 0.069 0.000 0.998 128 E CA 2.132 58.582 56.400 0.083 0.000 0.806 128 E CB -0.097 29.648 29.700 0.075 0.000 0.738 128 E HN 0.635 nan 8.360 nan 0.000 0.459 129 D N -0.264 120.152 120.400 0.027 0.000 2.371 129 D HA -0.143 4.497 4.640 0.000 0.000 0.221 129 D C 0.755 177.041 176.300 -0.024 0.000 0.986 129 D CA 0.357 54.364 54.000 0.012 0.000 0.899 129 D CB -0.305 40.491 40.800 -0.006 0.000 0.902 129 D HN 0.376 nan 8.370 nan 0.000 0.530 130 L N -1.544 119.644 121.223 -0.058 0.000 4.040 130 L HA -0.289 4.052 4.340 0.000 0.000 0.410 130 L C 0.984 177.735 176.870 -0.198 0.000 1.187 130 L CA 0.465 55.228 54.840 -0.128 0.000 0.956 130 L CB -1.603 40.420 42.059 -0.060 0.000 2.022 130 L HN 0.219 nan 8.230 nan 0.000 0.897 131 R N -1.068 119.308 120.500 -0.207 0.000 2.544 131 R HA 0.196 4.536 4.340 0.000 0.000 0.303 131 R C 0.502 176.670 176.300 -0.220 0.000 0.939 131 R CA 0.767 56.755 56.100 -0.187 0.000 1.102 131 R CB 1.161 31.401 30.300 -0.100 0.000 1.440 131 R HN 0.469 nan 8.270 nan 0.000 0.532 132 S N -1.157 114.366 115.700 -0.294 0.000 2.661 132 S HA 0.596 5.066 4.470 0.000 0.000 0.285 132 S C -1.376 173.028 174.600 -0.327 0.000 1.138 132 S CA -0.927 57.146 58.200 -0.211 0.000 0.855 132 S CB 1.439 64.621 63.200 -0.029 0.000 1.136 132 S HN 0.177 nan 8.310 nan 0.000 0.484 133 W N 0.169 121.543 121.300 0.124 0.000 2.689 133 W HA 0.601 5.261 4.660 0.000 0.000 0.340 133 W C -0.494 176.085 176.519 0.101 0.000 1.060 133 W CA -0.624 56.807 57.345 0.143 0.000 1.218 133 W CB 2.000 31.564 29.460 0.174 0.000 1.410 133 W HN 0.557 nan 8.180 nan 0.000 0.528 134 T N 2.699 117.471 114.554 0.364 0.000 2.801 134 T HA 0.545 4.895 4.350 0.000 0.000 0.306 134 T C -0.197 174.602 174.700 0.165 0.000 1.020 134 T CA -0.411 61.817 62.100 0.213 0.000 0.948 134 T CB 0.309 69.281 68.868 0.173 0.000 0.962 134 T HN 0.478 nan 8.240 nan 0.000 0.465 135 A N 2.663 125.528 122.820 0.076 0.000 2.279 135 A HA 0.713 5.033 4.320 0.000 0.000 0.306 135 A C 1.512 179.051 177.584 -0.076 0.000 1.300 135 A CA -0.436 51.560 52.037 -0.068 0.000 0.925 135 A CB 0.142 19.065 19.000 -0.129 0.000 1.152 135 A HN 0.940 nan 8.150 nan 0.000 0.544 136 A N 2.939 125.699 122.820 -0.101 0.000 1.884 136 A HA -0.012 4.308 4.320 0.000 0.000 0.219 136 A C 0.975 178.538 177.584 -0.035 0.000 1.197 136 A CA 2.406 54.420 52.037 -0.038 0.000 0.637 136 A CB -0.526 18.472 19.000 -0.004 0.000 0.827 136 A HN 0.944 nan 8.150 nan 0.000 0.450 137 D N -5.072 115.281 120.400 -0.078 0.000 2.958 137 D HA 0.394 5.034 4.640 0.000 0.000 0.306 137 D C 0.732 176.964 176.300 -0.112 0.000 1.226 137 D CA -0.600 53.375 54.000 -0.041 0.000 1.032 137 D CB -0.198 40.635 40.800 0.055 0.000 1.400 137 D HN -0.126 nan 8.370 nan 0.000 0.587 138 M N -0.123 119.422 119.600 -0.092 0.000 2.213 138 M HA 0.036 4.516 4.480 0.000 0.000 0.263 138 M C 1.971 178.104 176.300 -0.278 0.000 1.062 138 M CA 1.654 56.856 55.300 -0.164 0.000 1.105 138 M CB -1.353 31.173 32.600 -0.122 0.000 1.385 138 M HN 0.658 nan 8.290 nan 0.000 0.417 139 A N 0.200 122.861 122.820 -0.264 0.000 1.873 139 A HA 0.039 4.359 4.320 0.000 0.000 0.215 139 A C 2.407 179.763 177.584 -0.379 0.000 1.186 139 A CA 1.922 53.720 52.037 -0.397 0.000 0.616 139 A CB -0.909 17.843 19.000 -0.413 0.000 0.823 139 A HN 0.459 nan 8.150 nan 0.000 0.442 140 A N -1.174 121.359 122.820 -0.479 0.000 2.024 140 A HA -0.186 4.134 4.320 0.000 0.000 0.220 140 A C 2.083 179.351 177.584 -0.527 0.000 1.164 140 A CA 1.626 53.189 52.037 -0.790 0.000 0.643 140 A CB -0.449 18.021 19.000 -0.882 0.000 0.806 140 A HN 0.515 nan 8.150 nan 0.000 0.451 141 Q N -0.506 119.027 119.800 -0.445 0.000 2.084 141 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 141 Q C 2.199 177.748 176.000 -0.752 0.000 0.978 141 Q CA 2.075 57.575 55.803 -0.507 0.000 0.844 141 Q CB -0.956 27.514 28.738 -0.446 0.000 0.898 141 Q HN 0.682 nan 8.270 nan 0.000 0.426 142 T N 0.689 114.858 114.554 -0.642 0.000 2.746 142 T HA -0.116 4.234 4.350 0.000 0.000 0.267 142 T C 1.900 176.362 174.700 -0.397 0.000 1.039 142 T CA 1.839 63.604 62.100 -0.558 0.000 1.142 142 T CB -0.307 68.183 68.868 -0.631 0.000 0.866 142 T HN 0.328 nan 8.240 nan 0.000 0.444 143 T N 1.475 115.787 114.554 -0.403 0.000 2.777 143 T HA -0.051 4.299 4.350 0.000 0.000 0.266 143 T C 1.959 176.227 174.700 -0.720 0.000 1.040 143 T CA 1.148 62.916 62.100 -0.554 0.000 1.141 143 T CB -0.150 68.364 68.868 -0.590 0.000 0.868 143 T HN 0.403 nan 8.240 nan 0.000 0.444 144 K N 0.082 120.152 120.400 -0.550 0.000 2.009 144 K HA -0.222 4.098 4.320 0.000 0.000 0.210 144 K C 2.205 178.784 176.600 -0.035 0.000 1.049 144 K CA 1.646 57.724 56.287 -0.349 0.000 0.929 144 K CB -0.147 32.276 32.500 -0.128 0.000 0.714 144 K HN 0.355 nan 8.250 nan 0.000 0.440 145 H N 0.553 119.532 119.070 -0.152 0.000 2.353 145 H HA -0.100 4.456 4.556 0.000 0.000 0.300 145 H C 1.982 177.296 175.328 -0.025 0.000 1.090 145 H CA 1.600 57.612 56.048 -0.059 0.000 1.327 145 H CB -0.252 29.468 29.762 -0.070 0.000 1.383 145 H HN 0.272 nan 8.280 nan 0.000 0.508 146 K N -0.099 120.332 120.400 0.051 0.000 2.032 146 K HA -0.170 4.150 4.320 0.000 0.000 0.209 146 K C 1.655 178.386 176.600 0.220 0.000 1.048 146 K CA 1.486 57.826 56.287 0.088 0.000 0.927 146 K CB -0.149 32.375 32.500 0.039 0.000 0.712 146 K HN 0.203 nan 8.250 nan 0.000 0.441 147 W N 1.894 123.131 121.300 -0.106 0.000 2.465 147 W HA -0.034 4.627 4.660 0.000 0.000 0.268 147 W C 1.685 178.237 176.519 0.055 0.000 1.242 147 W CA 0.576 57.842 57.345 -0.132 0.000 1.248 147 W CB -0.381 28.792 29.460 -0.480 0.000 1.118 147 W HN 0.320 nan 8.180 nan 0.000 0.587 148 E N -0.112 120.271 120.200 0.305 0.000 2.051 148 E HA -0.070 4.280 4.350 0.000 0.000 0.189 148 E C 2.385 179.165 176.600 0.300 0.000 0.979 148 E CA 1.218 57.815 56.400 0.328 0.000 0.803 148 E CB -0.484 29.363 29.700 0.245 0.000 0.761 148 E HN 0.078 nan 8.360 nan 0.000 0.451 149 A N 1.534 124.466 122.820 0.188 0.000 1.933 149 A HA -0.069 4.251 4.320 0.000 0.000 0.218 149 A C 2.250 179.831 177.584 -0.005 0.000 1.175 149 A CA 1.605 53.700 52.037 0.097 0.000 0.628 149 A CB -0.431 18.601 19.000 0.053 0.000 0.814 149 A HN 0.255 nan 8.150 nan 0.000 0.444 150 A N -1.703 121.153 122.820 0.059 0.000 2.278 150 A HA 0.269 4.590 4.320 0.000 0.000 0.212 150 A C 0.513 178.124 177.584 0.046 0.000 1.213 150 A CA 0.342 52.368 52.037 -0.017 0.000 0.840 150 A CB -1.008 18.004 19.000 0.019 0.000 0.866 150 A HN 0.713 nan 8.150 nan 0.000 0.489 151 H N -1.795 117.316 119.070 0.069 0.000 2.626 151 H HA -0.153 4.403 4.556 0.000 0.000 0.317 151 H C 1.019 176.371 175.328 0.040 0.000 1.140 151 H CA -0.024 56.064 56.048 0.066 0.000 1.134 151 H CB -1.561 28.216 29.762 0.025 0.000 1.486 151 H HN 0.300 nan 8.280 nan 0.000 0.417 152 V N -0.165 119.857 119.914 0.180 0.000 2.358 152 V HA -0.290 3.830 4.120 0.000 0.000 0.246 152 V C 2.611 178.778 176.094 0.122 0.000 1.047 152 V CA 1.946 64.261 62.300 0.026 0.000 1.035 152 V CB -0.671 31.020 31.823 -0.219 0.000 0.658 152 V HN 0.765 nan 8.190 nan 0.000 0.452 153 A N 0.178 123.179 122.820 0.302 0.000 1.892 153 A HA -0.308 4.013 4.320 0.000 0.000 0.218 153 A C 2.111 179.666 177.584 -0.050 0.000 1.188 153 A CA 2.311 54.367 52.037 0.031 0.000 0.631 153 A CB -0.569 18.394 19.000 -0.061 0.000 0.822 153 A HN 0.574 nan 8.150 nan 0.000 0.447 154 E N -0.567 119.624 120.200 -0.016 0.000 2.085 154 E HA -0.231 4.119 4.350 0.000 0.000 0.194 154 E C 2.226 178.799 176.600 -0.045 0.000 0.994 154 E CA 1.494 57.867 56.400 -0.044 0.000 0.801 154 E CB -0.271 29.409 29.700 -0.034 0.000 0.743 154 E HN 0.773 nan 8.360 nan 0.000 0.453 155 Q N 0.432 120.205 119.800 -0.045 0.000 2.020 155 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 155 Q C 2.205 178.153 176.000 -0.086 0.000 0.982 155 Q CA 1.302 57.059 55.803 -0.075 0.000 0.838 155 Q CB -0.148 28.512 28.738 -0.130 0.000 0.899 155 Q HN 0.334 nan 8.270 nan 0.000 0.423 156 L N 0.226 121.370 121.223 -0.133 0.000 2.046 156 L HA -0.193 4.147 4.340 0.000 0.000 0.208 156 L C 2.905 179.752 176.870 -0.038 0.000 1.077 156 L CA 1.422 56.183 54.840 -0.132 0.000 0.747 156 L CB -0.589 41.342 42.059 -0.213 0.000 0.896 156 L HN 0.266 nan 8.230 nan 0.000 0.432 157 R N 0.462 120.916 120.500 -0.076 0.000 2.073 157 R HA -0.193 4.147 4.340 0.000 0.000 0.234 157 R C 2.392 178.634 176.300 -0.095 0.000 1.134 157 R CA 1.598 57.641 56.100 -0.095 0.000 0.952 157 R CB -0.280 29.952 30.300 -0.114 0.000 0.850 157 R HN 0.340 nan 8.270 nan 0.000 0.433 158 A N 0.020 122.804 122.820 -0.060 0.000 1.908 158 A HA -0.240 4.080 4.320 0.000 0.000 0.218 158 A C 2.030 179.610 177.584 -0.006 0.000 1.181 158 A CA 1.534 53.543 52.037 -0.046 0.000 0.627 158 A CB -0.869 18.119 19.000 -0.019 0.000 0.818 158 A HN 0.659 nan 8.150 nan 0.000 0.445 159 Y N 0.301 120.552 120.300 -0.082 0.000 2.184 159 Y HA -0.081 4.469 4.550 0.000 0.000 0.290 159 Y C 1.940 177.834 175.900 -0.009 0.000 1.129 159 Y CA 1.787 59.863 58.100 -0.040 0.000 1.144 159 Y CB -0.314 38.098 38.460 -0.080 0.000 0.995 159 Y HN 0.190 nan 8.280 nan 0.000 0.513 160 L N 0.129 121.345 121.223 -0.012 0.000 2.046 160 L HA -0.190 4.150 4.340 0.000 0.000 0.208 160 L C 2.017 178.809 176.870 -0.130 0.000 1.077 160 L CA 1.828 56.641 54.840 -0.046 0.000 0.747 160 L CB -0.452 41.658 42.059 0.086 0.000 0.896 160 L HN 0.274 nan 8.230 nan 0.000 0.432 161 E N -0.799 119.204 120.200 -0.328 0.000 2.478 161 E HA 0.019 4.369 4.350 0.000 0.000 0.194 161 E C 1.504 177.933 176.600 -0.286 0.000 1.045 161 E CA 0.421 56.456 56.400 -0.608 0.000 0.868 161 E CB 0.323 29.602 29.700 -0.702 0.000 0.885 161 E HN 0.538 nan 8.360 nan 0.000 0.505 162 G N 0.262 108.951 108.800 -0.185 0.000 2.449 162 G HA2 -0.080 3.880 3.960 0.000 0.000 0.192 162 G HA3 -0.080 3.880 3.960 0.000 0.000 0.192 162 G C 1.319 176.165 174.900 -0.089 0.000 1.776 162 G CA 0.288 45.322 45.100 -0.110 0.000 0.699 162 G HN 0.032 nan 8.290 nan 0.000 0.745 163 T N 0.811 115.315 114.554 -0.083 0.000 2.649 163 T HA -0.292 4.058 4.350 0.000 0.000 0.268 163 T C 2.281 176.961 174.700 -0.034 0.000 1.036 163 T CA 1.765 63.876 62.100 0.017 0.000 1.157 163 T CB -0.774 68.157 68.868 0.105 0.000 0.861 163 T HN 0.383 nan 8.240 nan 0.000 0.445 164 c N 1.032 119.357 118.600 -0.458 0.000 2.413 164 c HA -0.062 4.508 4.570 0.000 0.000 0.276 164 c C 2.802 176.901 174.090 0.015 0.000 1.236 164 c CA 0.738 56.895 56.329 -0.286 0.000 1.735 164 c CB -1.272 41.000 42.510 -0.398 0.000 2.031 164 c HN 0.419 nan 8.230 nan 0.000 0.474 165 V N 0.766 120.685 119.914 0.009 0.000 2.307 165 V HA -0.185 3.935 4.120 0.000 0.000 0.245 165 V C 2.393 178.493 176.094 0.008 0.000 1.045 165 V CA 2.383 64.717 62.300 0.056 0.000 1.024 165 V CB -0.846 31.042 31.823 0.108 0.000 0.651 165 V HN 0.596 nan 8.190 nan 0.000 0.449 166 E N -0.956 119.232 120.200 -0.020 0.000 2.070 166 E HA -0.282 4.068 4.350 0.000 0.000 0.197 166 E C 2.023 178.489 176.600 -0.224 0.000 1.004 166 E CA 2.079 58.405 56.400 -0.122 0.000 0.805 166 E CB -0.254 29.350 29.700 -0.161 0.000 0.744 166 E HN 0.720 nan 8.360 nan 0.000 0.451 167 W N 0.486 121.670 121.300 -0.193 0.000 2.436 167 W HA -0.056 4.604 4.660 0.000 0.000 0.284 167 W C 2.126 178.318 176.519 -0.545 0.000 1.225 167 W CA 0.062 57.162 57.345 -0.407 0.000 1.271 167 W CB -0.312 28.990 29.460 -0.264 0.000 1.114 167 W HN 0.127 nan 8.180 nan 0.000 0.559 168 L N 1.213 122.430 121.223 -0.009 0.000 2.046 168 L HA -0.139 4.201 4.340 0.000 0.000 0.208 168 L C 2.219 178.921 176.870 -0.281 0.000 1.077 168 L CA 1.875 56.691 54.840 -0.041 0.000 0.747 168 L CB -0.894 41.163 42.059 -0.004 0.000 0.896 168 L HN -0.067 nan 8.230 nan 0.000 0.432 169 R N -0.737 119.594 120.500 -0.281 0.000 2.070 169 R HA -0.182 4.158 4.340 0.000 0.000 0.233 169 R C 2.459 178.564 176.300 -0.324 0.000 1.137 169 R CA 1.768 57.664 56.100 -0.340 0.000 0.945 169 R CB -0.502 29.767 30.300 -0.052 0.000 0.845 169 R HN 0.353 nan 8.270 nan 0.000 0.430 170 R N -0.005 120.302 120.500 -0.322 0.000 2.096 170 R HA -0.214 4.126 4.340 0.000 0.000 0.240 170 R C 1.923 178.063 176.300 -0.268 0.000 1.139 170 R CA 1.835 57.737 56.100 -0.331 0.000 0.952 170 R CB -0.289 29.696 30.300 -0.525 0.000 0.854 170 R HN 0.219 nan 8.270 nan 0.000 0.436 171 Y N 0.612 120.785 120.300 -0.212 0.000 2.200 171 Y HA -0.140 4.410 4.550 0.000 0.000 0.290 171 Y C 2.167 177.682 175.900 -0.641 0.000 1.137 171 Y CA 0.903 58.784 58.100 -0.365 0.000 1.163 171 Y CB -0.603 37.626 38.460 -0.385 0.000 0.988 171 Y HN 0.060 nan 8.280 nan 0.000 0.518 172 L N -0.186 120.742 121.223 -0.492 0.000 2.042 172 L HA -0.246 4.094 4.340 0.000 0.000 0.210 172 L C 2.259 178.871 176.870 -0.431 0.000 1.076 172 L CA 1.605 56.033 54.840 -0.687 0.000 0.749 172 L CB -0.437 40.873 42.059 -1.248 0.000 0.893 172 L HN 0.296 nan 8.230 nan 0.000 0.432 173 E N -0.038 120.014 120.200 -0.246 0.000 2.028 173 E HA -0.188 4.162 4.350 0.000 0.000 0.191 173 E C 1.883 178.427 176.600 -0.093 0.000 0.988 173 E CA 1.362 57.741 56.400 -0.034 0.000 0.799 173 E CB -0.206 29.516 29.700 0.037 0.000 0.755 173 E HN 0.571 nan 8.360 nan 0.000 0.447 174 N N 0.073 118.704 118.700 -0.115 0.000 2.149 174 N HA -0.123 4.618 4.740 0.000 0.000 0.188 174 N C 1.577 177.012 175.510 -0.126 0.000 1.019 174 N CA 0.830 53.852 53.050 -0.047 0.000 0.857 174 N CB -0.063 38.468 38.487 0.073 0.000 0.997 174 N HN 0.092 nan 8.380 nan 0.000 0.426 175 G N 0.660 109.179 108.800 -0.468 0.000 3.434 175 G HA2 0.003 3.963 3.960 0.000 0.000 0.258 175 G HA3 0.003 3.963 3.960 0.000 0.000 0.258 175 G C 1.001 175.658 174.900 -0.404 0.000 1.128 175 G CA -0.373 44.289 45.100 -0.730 0.000 0.792 175 G HN 0.138 nan 8.290 nan 0.000 0.539 176 K N 1.012 121.281 120.400 -0.218 0.000 2.049 176 K HA -0.273 4.047 4.320 0.000 0.000 0.219 176 K C 2.055 178.628 176.600 -0.046 0.000 1.056 176 K CA 2.026 58.263 56.287 -0.084 0.000 0.946 176 K CB -0.238 32.261 32.500 -0.001 0.000 0.723 176 K HN 0.378 nan 8.250 nan 0.000 0.453 177 E N -0.784 119.401 120.200 -0.026 0.000 2.233 177 E HA -0.287 4.064 4.350 0.000 0.000 0.210 177 E C 1.462 178.068 176.600 0.011 0.000 1.046 177 E CA 2.395 58.800 56.400 0.009 0.000 0.844 177 E CB -0.017 29.700 29.700 0.028 0.000 0.741 177 E HN 0.713 nan 8.360 nan 0.000 0.465 178 T N -2.997 111.545 114.554 -0.020 0.000 3.019 178 T HA 0.149 4.499 4.350 0.000 0.000 0.247 178 T C 2.015 176.696 174.700 -0.032 0.000 0.992 178 T CA -0.031 62.061 62.100 -0.013 0.000 1.036 178 T CB -0.437 68.449 68.868 0.030 0.000 1.063 178 T HN 0.085 nan 8.240 nan 0.000 0.476 179 L N 0.919 122.085 121.223 -0.096 0.000 2.131 179 L HA 0.047 4.387 4.340 0.000 0.000 0.210 179 L C 2.338 179.281 176.870 0.122 0.000 1.092 179 L CA 1.294 56.115 54.840 -0.031 0.000 0.759 179 L CB -0.579 41.318 42.059 -0.271 0.000 0.903 179 L HN 0.349 nan 8.230 nan 0.000 0.435 180 Q N 0.431 120.279 119.800 0.080 0.000 2.212 180 Q HA 0.074 4.414 4.340 0.000 0.000 0.213 180 Q C 0.147 176.262 176.000 0.192 0.000 0.874 180 Q CA -0.194 55.719 55.803 0.184 0.000 0.965 180 Q CB 0.201 29.036 28.738 0.162 0.000 1.074 180 Q HN 0.453 nan 8.270 nan 0.000 0.473 181 R N 0.276 120.892 120.500 0.193 0.000 2.486 181 R HA 0.450 4.790 4.340 0.000 0.000 0.286 181 R C -0.659 175.817 176.300 0.294 0.000 0.999 181 R CA -0.369 55.844 56.100 0.189 0.000 0.993 181 R CB 0.973 31.349 30.300 0.126 0.000 1.084 181 R HN -0.147 nan 8.270 nan 0.000 0.487 182 T N -0.486 114.224 114.554 0.259 0.000 2.864 182 T HA 0.245 4.595 4.350 0.000 0.000 0.299 182 T C -0.886 174.002 174.700 0.313 0.000 1.011 182 T CA -1.025 61.267 62.100 0.319 0.000 0.975 182 T CB 1.274 70.274 68.868 0.221 0.000 0.962 182 T HN 0.533 nan 8.240 nan 0.000 0.448 183 D N 3.328 123.967 120.400 0.398 0.000 2.411 183 D HA 0.422 5.062 4.640 0.000 0.000 0.225 183 D C 0.585 177.064 176.300 0.299 0.000 1.156 183 D CA -0.100 54.084 54.000 0.306 0.000 0.874 183 D CB 1.233 42.204 40.800 0.284 0.000 1.034 183 D HN 0.884 nan 8.370 nan 0.000 0.502 184 A N 4.794 127.750 122.820 0.227 0.000 2.498 184 A HA 0.260 4.580 4.320 0.000 0.000 0.239 184 A C -1.949 175.686 177.584 0.084 0.000 1.068 184 A CA -0.855 51.276 52.037 0.157 0.000 0.766 184 A CB -0.084 19.000 19.000 0.141 0.000 1.003 184 A HN 0.321 nan 8.150 nan 0.000 0.497 185 P HA 0.142 nan 4.420 nan 0.000 0.271 185 P C -0.900 176.469 177.300 0.116 0.000 1.216 185 P CA 0.040 63.192 63.100 0.086 0.000 0.776 185 P CB 0.555 32.178 31.700 -0.127 0.000 0.881 186 K N 1.712 122.217 120.400 0.176 0.000 2.248 186 K HA 0.389 4.709 4.320 0.000 0.000 0.281 186 K C 0.547 177.271 176.600 0.206 0.000 1.054 186 K CA -0.293 56.084 56.287 0.150 0.000 0.903 186 K CB 0.708 33.286 32.500 0.131 0.000 1.077 186 K HN 0.513 nan 8.250 nan 0.000 0.474 187 T N 0.105 114.768 114.554 0.181 0.000 2.908 187 T HA 0.527 4.877 4.350 0.000 0.000 0.290 187 T C -0.593 174.276 174.700 0.280 0.000 1.034 187 T CA -0.906 61.327 62.100 0.222 0.000 1.010 187 T CB 1.575 70.507 68.868 0.107 0.000 1.068 187 T HN 0.790 nan 8.240 nan 0.000 0.481 188 H N 0.713 119.880 119.070 0.162 0.000 2.932 188 H HA 0.606 5.162 4.556 0.000 0.000 0.307 188 H C -1.978 173.499 175.328 0.249 0.000 1.391 188 H CA -1.284 54.853 56.048 0.149 0.000 1.130 188 H CB 1.636 31.449 29.762 0.084 0.000 1.836 188 H HN 0.826 nan 8.280 nan 0.000 0.522 189 M N 2.117 121.841 119.600 0.207 0.000 2.393 189 M HA 0.361 4.841 4.480 0.000 0.000 0.299 189 M C -1.128 175.385 176.300 0.356 0.000 1.103 189 M CA -0.536 54.914 55.300 0.251 0.000 0.910 189 M CB 2.236 35.054 32.600 0.364 0.000 1.659 189 M HN 0.886 nan 8.290 nan 0.000 0.445 190 T N -0.215 114.448 114.554 0.182 0.000 2.855 190 T HA 0.443 4.793 4.350 0.000 0.000 0.281 190 T C -0.878 173.620 174.700 -0.336 0.000 1.007 190 T CA -0.603 61.477 62.100 -0.034 0.000 1.009 190 T CB 1.235 69.972 68.868 -0.219 0.000 0.983 190 T HN 0.712 nan 8.240 nan 0.000 0.455 191 H N 2.256 120.887 119.070 -0.732 0.000 2.638 191 H HA 0.363 4.919 4.556 0.000 0.000 0.317 191 H C -1.271 173.786 175.328 -0.451 0.000 1.006 191 H CA -0.520 54.962 56.048 -0.944 0.000 1.222 191 H CB 0.432 28.941 29.762 -2.088 0.000 1.419 191 H HN 0.887 nan 8.280 nan 0.000 0.489 192 H N 3.067 121.968 119.070 -0.282 0.000 2.823 192 H HA 0.454 5.010 4.556 0.000 0.000 0.332 192 H C -0.340 174.881 175.328 -0.179 0.000 0.980 192 H CA -0.996 54.977 56.048 -0.124 0.000 1.286 192 H CB 1.638 31.331 29.762 -0.116 0.000 1.541 192 H HN 0.760 nan 8.280 nan 0.000 0.521 193 A N 3.080 125.935 122.820 0.058 0.000 2.520 193 A HA 0.158 4.478 4.320 0.000 0.000 0.245 193 A C 0.843 178.397 177.584 -0.050 0.000 1.072 193 A CA 0.082 52.111 52.037 -0.013 0.000 0.761 193 A CB 0.431 19.451 19.000 0.033 0.000 1.004 193 A HN 0.576 nan 8.150 nan 0.000 0.499 194 V N 2.427 122.288 119.914 -0.088 0.000 3.050 194 V HA 0.144 4.264 4.120 0.000 0.000 0.223 194 V C 1.456 177.515 176.094 -0.058 0.000 1.162 194 V CA 1.637 63.888 62.300 -0.081 0.000 1.247 194 V CB 0.020 31.775 31.823 -0.114 0.000 1.125 194 V HN 0.961 nan 8.190 nan 0.000 0.508 195 S N -0.193 115.462 115.700 -0.076 0.000 2.477 195 S HA 0.099 4.569 4.470 0.000 0.000 0.261 195 S C 0.954 175.573 174.600 0.033 0.000 1.197 195 S CA 0.532 58.720 58.200 -0.020 0.000 1.015 195 S CB 0.297 63.458 63.200 -0.065 0.000 1.077 195 S HN 0.664 nan 8.310 nan 0.000 0.505 196 D N -0.323 120.165 120.400 0.148 0.000 2.327 196 D HA 0.029 4.669 4.640 0.000 0.000 0.205 196 D C 0.926 177.338 176.300 0.187 0.000 0.989 196 D CA 0.659 54.742 54.000 0.138 0.000 0.873 196 D CB -0.107 40.759 40.800 0.110 0.000 0.955 196 D HN 0.767 nan 8.370 nan 0.000 0.515 197 H N -0.741 118.317 119.070 -0.019 0.000 3.078 197 H HA 0.427 4.983 4.556 0.000 0.000 0.263 197 H C -0.060 175.249 175.328 -0.033 0.000 1.177 197 H CA -0.261 55.778 56.048 -0.016 0.000 1.128 197 H CB 0.467 30.222 29.762 -0.011 0.000 1.623 197 H HN -0.020 nan 8.280 nan 0.000 0.592 198 E N 0.697 120.695 120.200 -0.337 0.000 2.277 198 E HA 0.754 5.104 4.350 0.000 0.000 0.266 198 E C -1.028 175.427 176.600 -0.243 0.000 0.901 198 E CA -1.180 55.010 56.400 -0.352 0.000 0.782 198 E CB 2.744 32.178 29.700 -0.443 0.000 1.228 198 E HN 0.366 nan 8.360 nan 0.000 0.424 199 A N 1.258 123.895 122.820 -0.306 0.000 2.454 199 A HA 0.677 4.997 4.320 0.000 0.000 0.302 199 A C -0.801 176.486 177.584 -0.495 0.000 1.079 199 A CA -0.602 51.195 52.037 -0.401 0.000 0.731 199 A CB 1.941 20.617 19.000 -0.541 0.000 1.299 199 A HN 0.444 nan 8.150 nan 0.000 0.413 200 T N 1.827 116.079 114.554 -0.503 0.000 2.797 200 T HA 0.580 4.930 4.350 0.000 0.000 0.279 200 T C -0.643 173.726 174.700 -0.551 0.000 0.991 200 T CA -0.073 61.751 62.100 -0.461 0.000 0.979 200 T CB 0.469 69.159 68.868 -0.296 0.000 0.943 200 T HN 0.426 nan 8.240 nan 0.000 0.444 201 L N 3.418 124.318 121.223 -0.538 0.000 2.305 201 L HA 0.600 4.941 4.340 0.000 0.000 0.284 201 L C 0.215 177.004 176.870 -0.136 0.000 1.013 201 L CA -0.768 53.840 54.840 -0.386 0.000 0.819 201 L CB 1.584 43.399 42.059 -0.406 0.000 1.227 201 L HN 0.382 nan 8.230 nan 0.000 0.417 202 R N 2.771 123.265 120.500 -0.010 0.000 2.393 202 R HA 0.443 4.783 4.340 0.000 0.000 0.315 202 R C -1.216 175.188 176.300 0.173 0.000 0.952 202 R CA -0.435 55.690 56.100 0.042 0.000 0.842 202 R CB 1.571 31.706 30.300 -0.274 0.000 1.163 202 R HN 0.689 nan 8.270 nan 0.000 0.450 203 c N 6.564 125.306 118.600 0.236 0.000 2.285 203 c HA 0.523 5.093 4.570 0.000 0.000 0.335 203 c C -0.971 173.090 174.090 -0.049 0.000 1.267 203 c CA -0.582 55.768 56.329 0.034 0.000 1.762 203 c CB -0.603 41.748 42.510 -0.266 0.000 2.365 203 c HN 0.867 nan 8.230 nan 0.000 0.527 204 W N 4.145 125.372 121.300 -0.121 0.000 2.551 204 W HA 0.628 5.288 4.660 0.000 0.000 0.330 204 W C -0.092 176.458 176.519 0.052 0.000 1.063 204 W CA -0.387 56.942 57.345 -0.027 0.000 1.222 204 W CB 1.495 30.808 29.460 -0.245 0.000 1.349 204 W HN 0.894 nan 8.180 nan 0.000 0.536 205 A N 4.369 127.441 122.820 0.421 0.000 2.335 205 A HA 0.894 5.214 4.320 0.000 0.000 0.304 205 A C -1.413 176.548 177.584 0.628 0.000 1.118 205 A CA -0.542 51.714 52.037 0.365 0.000 0.757 205 A CB 0.645 19.706 19.000 0.102 0.000 1.188 205 A HN 0.686 nan 8.150 nan 0.000 0.460 206 L N 0.821 122.367 121.223 0.539 0.000 2.359 206 L HA 0.558 4.898 4.340 0.000 0.000 0.256 206 L C 0.558 177.605 176.870 0.294 0.000 1.026 206 L CA -0.991 54.089 54.840 0.400 0.000 0.828 206 L CB 2.100 44.340 42.059 0.302 0.000 1.406 206 L HN 0.817 nan 8.230 nan 0.000 0.413 207 S N 0.972 116.719 115.700 0.077 0.000 3.614 207 S HA -0.207 4.263 4.470 0.000 0.000 0.360 207 S C -0.458 174.212 174.600 0.117 0.000 1.023 207 S CA 0.932 59.154 58.200 0.038 0.000 1.114 207 S CB -1.738 61.506 63.200 0.073 0.000 0.907 207 S HN 0.516 nan 8.310 nan 0.000 0.470 208 F N -1.252 118.765 119.950 0.111 0.000 2.556 208 F HA 0.896 5.423 4.527 0.000 0.000 0.327 208 F C -0.605 175.399 175.800 0.339 0.000 1.059 208 F CA -1.732 56.314 58.000 0.076 0.000 0.953 208 F CB 0.998 39.832 39.000 -0.277 0.000 1.227 208 F HN 0.061 nan 8.300 nan 0.000 0.478 209 Y N 2.423 123.039 120.300 0.527 0.000 2.480 209 Y HA 0.506 5.056 4.550 0.000 0.000 0.329 209 Y C -2.973 173.259 175.900 0.553 0.000 1.127 209 Y CA -2.298 56.129 58.100 0.544 0.000 1.037 209 Y CB 2.377 41.046 38.460 0.348 0.000 1.320 209 Y HN 0.566 nan 8.280 nan 0.000 0.446 210 P HA 0.131 nan 4.420 nan 0.000 0.274 210 P C -0.055 177.253 177.300 0.014 0.000 1.260 210 P CA 0.529 63.214 63.100 -0.691 0.000 0.793 210 P CB 0.978 32.336 31.700 -0.570 0.000 1.048 211 A N -0.382 122.265 122.820 -0.288 0.000 2.070 211 A HA -0.133 4.187 4.320 0.000 0.000 0.220 211 A C 1.142 178.718 177.584 -0.013 0.000 1.159 211 A CA 1.022 52.823 52.037 -0.393 0.000 0.656 211 A CB -1.082 17.152 19.000 -1.277 0.000 0.800 211 A HN 0.613 nan 8.150 nan 0.000 0.453 212 E N 0.056 120.211 120.200 -0.076 0.000 2.415 212 E HA 0.396 4.746 4.350 0.000 0.000 0.260 212 E C -0.493 176.104 176.600 -0.004 0.000 1.016 212 E CA 0.440 56.795 56.400 -0.076 0.000 0.924 212 E CB -0.095 29.520 29.700 -0.142 0.000 0.961 212 E HN 0.429 nan 8.360 nan 0.000 0.459 213 I N 2.888 123.434 120.570 -0.040 0.000 3.021 213 I HA 0.374 4.545 4.170 0.000 0.000 0.305 213 I C -1.417 174.638 176.117 -0.103 0.000 1.434 213 I CA -0.410 60.837 61.300 -0.088 0.000 0.969 213 I CB 2.306 40.116 38.000 -0.317 0.000 1.328 213 I HN 0.473 nan 8.210 nan 0.000 0.486 214 T N 5.873 120.361 114.554 -0.110 0.000 2.928 214 T HA 0.546 4.896 4.350 0.000 0.000 0.296 214 T C -1.048 173.591 174.700 -0.102 0.000 1.000 214 T CA -0.413 61.632 62.100 -0.092 0.000 0.989 214 T CB 1.352 70.178 68.868 -0.069 0.000 1.005 214 T HN 0.275 nan 8.240 nan 0.000 0.442 215 L N 4.049 125.209 121.223 -0.104 0.000 2.319 215 L HA 0.679 5.019 4.340 0.000 0.000 0.281 215 L C 0.163 176.967 176.870 -0.110 0.000 1.005 215 L CA -0.823 53.935 54.840 -0.138 0.000 0.828 215 L CB 1.656 43.624 42.059 -0.151 0.000 1.227 215 L HN 0.764 nan 8.230 nan 0.000 0.415 216 T N -1.985 112.502 114.554 -0.112 0.000 2.881 216 T HA 0.503 4.853 4.350 0.000 0.000 0.290 216 T C -1.069 173.627 174.700 -0.007 0.000 1.000 216 T CA -0.655 61.434 62.100 -0.018 0.000 0.978 216 T CB 1.161 70.041 68.868 0.020 0.000 0.997 216 T HN 0.330 nan 8.240 nan 0.000 0.443 217 W N 1.569 122.937 121.300 0.113 0.000 2.376 217 W HA 0.589 5.249 4.660 0.000 0.000 0.322 217 W C 0.513 177.123 176.519 0.152 0.000 1.160 217 W CA -0.445 56.993 57.345 0.155 0.000 1.218 217 W CB 1.328 30.876 29.460 0.147 0.000 1.205 217 W HN 0.634 nan 8.180 nan 0.000 0.559 218 Q N 2.235 122.316 119.800 0.468 0.000 2.421 218 Q HA 0.491 4.831 4.340 0.000 0.000 0.280 218 Q C -0.890 175.192 176.000 0.137 0.000 1.085 218 Q CA -1.327 54.626 55.803 0.251 0.000 0.807 218 Q CB 3.120 31.983 28.738 0.208 0.000 1.405 218 Q HN 0.331 nan 8.270 nan 0.000 0.419 219 R N 1.623 122.082 120.500 -0.068 0.000 2.439 219 R HA 0.163 4.503 4.340 0.000 0.000 0.310 219 R C -1.065 175.139 176.300 -0.161 0.000 0.955 219 R CA -0.089 55.801 56.100 -0.349 0.000 0.853 219 R CB 0.731 30.689 30.300 -0.570 0.000 1.171 219 R HN 0.745 nan 8.270 nan 0.000 0.449 220 D N 3.130 123.460 120.400 -0.117 0.000 2.983 220 D HA -0.202 4.438 4.640 0.000 0.000 0.225 220 D C 0.718 177.012 176.300 -0.010 0.000 1.174 220 D CA 1.852 55.825 54.000 -0.045 0.000 0.831 220 D CB -1.014 39.753 40.800 -0.055 0.000 1.104 220 D HN 1.062 nan 8.370 nan 0.000 0.421 221 G N -0.478 108.333 108.800 0.019 0.000 2.175 221 G HA2 -0.313 3.647 3.960 0.000 0.000 0.244 221 G HA3 -0.313 3.647 3.960 0.000 0.000 0.244 221 G C -0.047 174.847 174.900 -0.009 0.000 0.982 221 G CA 0.332 45.447 45.100 0.026 0.000 0.641 221 G HN 0.463 nan 8.290 nan 0.000 0.527 222 E N 1.117 121.311 120.200 -0.011 0.000 2.166 222 E HA 0.352 4.702 4.350 0.000 0.000 0.275 222 E C -0.793 175.811 176.600 0.007 0.000 0.941 222 E CA -0.928 55.463 56.400 -0.016 0.000 0.784 222 E CB 0.931 30.618 29.700 -0.022 0.000 1.115 222 E HN 0.206 nan 8.360 nan 0.000 0.399 223 D N 2.848 123.251 120.400 0.006 0.000 2.493 223 D HA -0.045 4.595 4.640 0.000 0.000 0.240 223 D C -0.223 176.113 176.300 0.061 0.000 1.142 223 D CA 0.753 54.777 54.000 0.040 0.000 0.872 223 D CB 0.638 41.448 40.800 0.017 0.000 1.173 223 D HN 0.192 nan 8.370 nan 0.000 0.467 224 Q N 1.331 121.202 119.800 0.119 0.000 2.508 224 Q HA 0.161 4.501 4.340 0.000 0.000 0.247 224 Q C 0.072 176.148 176.000 0.127 0.000 1.047 224 Q CA -0.200 55.674 55.803 0.118 0.000 0.783 224 Q CB 0.981 29.819 28.738 0.167 0.000 1.172 224 Q HN 0.475 nan 8.270 nan 0.000 0.515 225 T N -0.833 113.768 114.554 0.079 0.000 3.248 225 T HA 0.296 4.646 4.350 0.000 0.000 0.271 225 T C 0.492 175.217 174.700 0.042 0.000 1.005 225 T CA -0.224 61.916 62.100 0.068 0.000 0.902 225 T CB 0.138 69.034 68.868 0.047 0.000 1.102 225 T HN 0.372 nan 8.240 nan 0.000 0.548 226 Q N 0.661 120.482 119.800 0.036 0.000 2.275 226 Q HA 0.250 4.590 4.340 0.000 0.000 0.314 226 Q C -1.066 174.938 176.000 0.007 0.000 0.851 226 Q CA -0.132 55.681 55.803 0.017 0.000 1.083 226 Q CB 0.702 29.448 28.738 0.014 0.000 1.341 226 Q HN 0.469 nan 8.270 nan 0.000 0.402 227 D N -0.736 119.663 120.400 -0.002 0.000 2.817 227 D HA -0.021 4.619 4.640 0.000 0.000 0.316 227 D C -0.255 176.005 176.300 -0.067 0.000 1.565 227 D CA 0.103 54.083 54.000 -0.034 0.000 0.901 227 D CB 0.850 41.631 40.800 -0.033 0.000 1.520 227 D HN 0.244 nan 8.370 nan 0.000 0.404 228 T N -2.337 112.200 114.554 -0.029 0.000 2.940 228 T HA 0.666 5.016 4.350 0.000 0.000 0.288 228 T C -0.517 174.194 174.700 0.018 0.000 1.045 228 T CA -0.812 61.275 62.100 -0.021 0.000 1.018 228 T CB 2.793 71.700 68.868 0.065 0.000 1.151 228 T HN -0.078 nan 8.240 nan 0.000 0.529 229 E N 0.753 120.991 120.200 0.063 0.000 2.218 229 E HA 0.521 4.871 4.350 0.000 0.000 0.263 229 E C -1.677 174.926 176.600 0.005 0.000 0.879 229 E CA -0.707 55.727 56.400 0.057 0.000 0.762 229 E CB 1.597 31.384 29.700 0.146 0.000 1.166 229 E HN 0.589 nan 8.360 nan 0.000 0.415 230 L N 5.085 126.229 121.223 -0.132 0.000 2.346 230 L HA 0.504 4.844 4.340 0.000 0.000 0.276 230 L C -0.297 176.298 176.870 -0.458 0.000 1.006 230 L CA -0.999 53.683 54.840 -0.263 0.000 0.817 230 L CB 1.780 43.761 42.059 -0.131 0.000 1.272 230 L HN 0.432 nan 8.230 nan 0.000 0.421 231 V N 0.516 119.972 119.914 -0.765 0.000 2.837 231 V HA 0.452 4.572 4.120 0.000 0.000 0.310 231 V C 0.002 175.863 176.094 -0.388 0.000 1.059 231 V CA -0.910 60.977 62.300 -0.688 0.000 1.004 231 V CB 1.581 32.755 31.823 -1.081 0.000 1.045 231 V HN 0.837 nan 8.190 nan 0.000 0.465 232 E N 1.345 121.392 120.200 -0.254 0.000 2.384 232 E HA 0.162 4.512 4.350 0.000 0.000 0.266 232 E C -0.104 176.430 176.600 -0.111 0.000 1.012 232 E CA -0.281 56.029 56.400 -0.149 0.000 0.901 232 E CB 0.622 30.261 29.700 -0.103 0.000 0.967 232 E HN 0.881 nan 8.360 nan 0.000 0.435 233 T N 5.178 119.695 114.554 -0.062 0.000 2.908 233 T HA 0.028 4.378 4.350 0.000 0.000 0.301 233 T C 0.097 174.831 174.700 0.057 0.000 1.019 233 T CA 0.305 62.421 62.100 0.026 0.000 1.152 233 T CB 0.097 68.982 68.868 0.028 0.000 0.966 233 T HN 0.455 nan 8.240 nan 0.000 0.540 234 R N 3.567 124.149 120.500 0.138 0.000 2.807 234 R HA 0.614 4.954 4.340 0.000 0.000 0.276 234 R C -3.210 173.264 176.300 0.289 0.000 0.979 234 R CA -2.489 53.714 56.100 0.170 0.000 0.928 234 R CB 1.501 31.863 30.300 0.104 0.000 1.191 234 R HN 0.271 nan 8.270 nan 0.000 0.471 235 P HA 0.120 nan 4.420 nan 0.000 0.286 235 P C -0.188 177.054 177.300 -0.097 0.000 1.269 235 P CA -0.253 62.845 63.100 -0.004 0.000 0.787 235 P CB 1.791 33.517 31.700 0.043 0.000 0.920 236 A N 3.099 125.781 122.820 -0.230 0.000 2.169 236 A HA 0.318 4.638 4.320 0.000 0.000 0.212 236 A C 1.684 179.198 177.584 -0.117 0.000 1.153 236 A CA 1.134 53.092 52.037 -0.132 0.000 0.756 236 A CB -1.200 17.710 19.000 -0.150 0.000 0.813 236 A HN 0.693 nan 8.150 nan 0.000 0.471 237 G N 0.240 108.945 108.800 -0.158 0.000 2.217 237 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 237 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 237 G C 0.373 175.204 174.900 -0.116 0.000 0.990 237 G CA 0.837 45.870 45.100 -0.110 0.000 0.627 237 G HN 0.885 nan 8.290 nan 0.000 0.522 238 D N -0.443 119.871 120.400 -0.144 0.000 2.462 238 D HA 0.452 5.092 4.640 0.000 0.000 0.221 238 D C 1.643 177.855 176.300 -0.147 0.000 1.173 238 D CA 0.646 54.575 54.000 -0.119 0.000 0.831 238 D CB -0.258 40.487 40.800 -0.091 0.000 1.001 238 D HN 1.559 nan 8.370 nan 0.000 0.499 239 G N 0.171 108.842 108.800 -0.216 0.000 2.254 239 G HA2 -0.271 3.689 3.960 0.000 0.000 0.225 239 G HA3 -0.271 3.689 3.960 0.000 0.000 0.225 239 G C 0.602 175.302 174.900 -0.334 0.000 1.003 239 G CA 0.359 45.323 45.100 -0.227 0.000 0.622 239 G HN 0.803 nan 8.290 nan 0.000 0.507 240 T N -1.189 113.151 114.554 -0.356 0.000 2.849 240 T HA 0.780 5.130 4.350 0.000 0.000 0.276 240 T C -0.054 174.184 174.700 -0.770 0.000 0.971 240 T CA -0.477 61.417 62.100 -0.344 0.000 0.949 240 T CB 1.915 70.680 68.868 -0.171 0.000 1.093 240 T HN 0.441 nan 8.240 nan 0.000 0.545 241 F N -0.507 119.160 119.950 -0.471 0.000 2.640 241 F HA 0.625 5.152 4.527 0.000 0.000 0.324 241 F C 0.286 175.530 175.800 -0.926 0.000 1.077 241 F CA -0.972 56.651 58.000 -0.630 0.000 0.965 241 F CB 2.399 41.060 39.000 -0.564 0.000 1.351 241 F HN 0.597 nan 8.300 nan 0.000 0.487 242 Q N 0.841 120.550 119.800 -0.153 0.000 2.456 242 Q HA 0.664 5.004 4.340 0.000 0.000 0.284 242 Q C -1.515 174.682 176.000 0.329 0.000 1.061 242 Q CA -1.328 54.565 55.803 0.150 0.000 0.799 242 Q CB 3.912 32.791 28.738 0.236 0.000 1.445 242 Q HN 0.542 nan 8.270 nan 0.000 0.411 243 K N 1.100 121.740 120.400 0.400 0.000 2.660 243 K HA 0.459 4.779 4.320 0.000 0.000 0.285 243 K C -2.098 174.556 176.600 0.089 0.000 0.997 243 K CA -0.583 55.792 56.287 0.148 0.000 0.861 243 K CB 1.835 34.439 32.500 0.175 0.000 1.469 243 K HN 0.775 nan 8.250 nan 0.000 0.395 244 W N 0.670 121.839 121.300 -0.219 0.000 3.137 244 W HA 0.799 5.460 4.660 0.000 0.000 0.324 244 W C -2.102 174.263 176.519 -0.257 0.000 1.253 244 W CA -0.987 56.098 57.345 -0.433 0.000 1.183 244 W CB 1.295 30.064 29.460 -1.152 0.000 1.424 244 W HN 0.715 nan 8.180 nan 0.000 0.566 245 A N 1.390 124.402 122.820 0.321 0.000 2.427 245 A HA 0.886 5.206 4.320 0.000 0.000 0.298 245 A C -1.408 176.632 177.584 0.760 0.000 1.036 245 A CA -0.315 51.967 52.037 0.408 0.000 0.701 245 A CB 1.351 20.480 19.000 0.214 0.000 1.250 245 A HN 1.430 nan 8.150 nan 0.000 0.412 246 A N 0.693 123.885 122.820 0.620 0.000 2.430 246 A HA 0.930 5.250 4.320 0.000 0.000 0.300 246 A C -1.138 176.317 177.584 -0.216 0.000 1.124 246 A CA -0.622 51.560 52.037 0.242 0.000 0.766 246 A CB 1.758 20.802 19.000 0.072 0.000 1.328 246 A HN 2.174 nan 8.150 nan 0.000 0.424 247 V N 0.968 120.488 119.914 -0.657 0.000 2.851 247 V HA 0.540 4.660 4.120 0.000 0.000 0.307 247 V C -1.264 174.464 176.094 -0.611 0.000 1.129 247 V CA -0.470 61.412 62.300 -0.696 0.000 0.932 247 V CB 2.112 33.287 31.823 -1.081 0.000 1.024 247 V HN 0.870 nan 8.190 nan 0.000 0.426 248 V N 7.067 126.729 119.914 -0.420 0.000 2.432 248 V HA 0.560 4.680 4.120 0.000 0.000 0.271 248 V C 0.144 175.977 176.094 -0.435 0.000 1.046 248 V CA 0.140 62.209 62.300 -0.386 0.000 0.945 248 V CB 1.285 32.955 31.823 -0.255 0.000 0.992 248 V HN 0.933 nan 8.190 nan 0.000 0.471 249 V N 3.767 123.366 119.914 -0.524 0.000 3.001 249 V HA 0.747 4.867 4.120 0.000 0.000 0.314 249 V C -2.886 173.014 176.094 -0.322 0.000 1.099 249 V CA -3.091 58.893 62.300 -0.526 0.000 0.989 249 V CB 2.126 33.339 31.823 -1.017 0.000 1.040 249 V HN 0.628 nan 8.190 nan 0.000 0.434 250 P HA 0.199 nan 4.420 nan 0.000 0.267 250 P C 0.017 177.273 177.300 -0.074 0.000 1.209 250 P CA 0.264 63.303 63.100 -0.103 0.000 0.763 250 P CB 0.433 32.136 31.700 0.005 0.000 0.816 251 S N 2.700 118.355 115.700 -0.074 0.000 2.546 251 S HA 0.312 4.783 4.470 0.000 0.000 0.290 251 S C 1.395 176.025 174.600 0.050 0.000 1.290 251 S CA 0.396 58.591 58.200 -0.008 0.000 1.069 251 S CB -0.493 62.716 63.200 0.015 0.000 0.846 251 S HN 0.945 nan 8.310 nan 0.000 0.495 252 G N 2.704 111.554 108.800 0.084 0.000 2.213 252 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 252 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 252 G C 0.356 175.326 174.900 0.116 0.000 0.992 252 G CA 0.239 45.399 45.100 0.100 0.000 0.632 252 G HN 0.704 nan 8.290 nan 0.000 0.511 253 Q N -0.291 119.582 119.800 0.121 0.000 2.175 253 Q HA 0.314 4.654 4.340 0.000 0.000 0.225 253 Q C 1.526 177.687 176.000 0.267 0.000 0.837 253 Q CA 0.027 55.936 55.803 0.177 0.000 1.032 253 Q CB 0.440 29.290 28.738 0.188 0.000 1.137 253 Q HN 0.573 nan 8.270 nan 0.000 0.483 254 E N 1.186 121.512 120.200 0.211 0.000 2.110 254 E HA -0.227 4.123 4.350 0.000 0.000 0.193 254 E C 1.866 178.691 176.600 0.374 0.000 0.988 254 E CA 1.116 57.664 56.400 0.246 0.000 0.804 254 E CB 0.096 29.948 29.700 0.253 0.000 0.745 254 E HN 0.305 nan 8.360 nan 0.000 0.458 255 Q N 1.044 121.024 119.800 0.300 0.000 2.508 255 Q HA -0.153 4.187 4.340 0.000 0.000 0.214 255 Q C 1.267 177.397 176.000 0.216 0.000 0.979 255 Q CA 1.228 57.177 55.803 0.243 0.000 0.911 255 Q CB -0.196 28.642 28.738 0.168 0.000 0.969 255 Q HN 0.304 nan 8.270 nan 0.000 0.504 256 R N -0.755 119.893 120.500 0.246 0.000 2.210 256 R HA 0.118 4.459 4.340 0.000 0.000 0.203 256 R C 0.014 176.330 176.300 0.027 0.000 1.010 256 R CA 0.218 56.372 56.100 0.089 0.000 1.008 256 R CB 0.155 30.438 30.300 -0.030 0.000 0.923 256 R HN 0.184 nan 8.270 nan 0.000 0.469 257 Y N 0.815 121.214 120.300 0.165 0.000 2.310 257 Y HA 0.236 4.786 4.550 0.000 0.000 0.326 257 Y C 0.694 176.785 175.900 0.318 0.000 1.151 257 Y CA -0.674 57.577 58.100 0.252 0.000 1.195 257 Y CB 1.501 40.095 38.460 0.223 0.000 1.210 257 Y HN -0.102 nan 8.280 nan 0.000 0.483 258 T N -1.047 113.783 114.554 0.459 0.000 2.912 258 T HA 0.474 4.824 4.350 0.000 0.000 0.299 258 T C -1.167 173.513 174.700 -0.033 0.000 1.052 258 T CA -0.897 61.308 62.100 0.174 0.000 0.996 258 T CB 1.138 70.018 68.868 0.021 0.000 1.070 258 T HN 0.806 nan 8.240 nan 0.000 0.465 259 c N 4.115 122.439 118.600 -0.459 0.000 2.303 259 c HA 0.598 5.168 4.570 0.000 0.000 0.326 259 c C -0.386 173.330 174.090 -0.624 0.000 1.285 259 c CA -0.401 55.446 56.329 -0.802 0.000 1.675 259 c CB -0.790 41.053 42.510 -1.111 0.000 2.289 259 c HN 0.998 nan 8.230 nan 0.000 0.512 260 H N 4.529 123.432 119.070 -0.278 0.000 2.476 260 H HA 0.447 5.003 4.556 0.000 0.000 0.328 260 H C -0.670 174.557 175.328 -0.169 0.000 1.073 260 H CA -0.223 55.727 56.048 -0.162 0.000 1.229 260 H CB 1.784 31.485 29.762 -0.102 0.000 1.432 260 H HN 0.528 nan 8.280 nan 0.000 0.477 261 V N 4.686 124.561 119.914 -0.065 0.000 2.357 261 V HA 0.187 4.307 4.120 0.000 0.000 0.284 261 V C -0.053 176.017 176.094 -0.040 0.000 1.018 261 V CA -0.710 61.540 62.300 -0.084 0.000 0.841 261 V CB 1.457 33.217 31.823 -0.105 0.000 0.991 261 V HN 0.712 nan 8.190 nan 0.000 0.437 262 Q N 3.403 123.175 119.800 -0.047 0.000 2.322 262 Q HA 0.684 5.024 4.340 0.000 0.000 0.265 262 Q C -1.063 174.932 176.000 -0.009 0.000 0.985 262 Q CA -0.597 55.191 55.803 -0.026 0.000 0.849 262 Q CB 2.297 31.011 28.738 -0.039 0.000 1.274 262 Q HN 0.857 nan 8.270 nan 0.000 0.449 263 H N 0.074 119.079 119.070 -0.108 0.000 3.129 263 H HA 0.028 4.584 4.556 0.000 0.000 0.342 263 H C 0.049 175.344 175.328 -0.055 0.000 1.092 263 H CA -0.382 55.596 56.048 -0.117 0.000 1.310 263 H CB 1.201 30.863 29.762 -0.168 0.000 1.932 263 H HN 0.763 nan 8.280 nan 0.000 0.507 264 E N 2.335 122.258 120.200 -0.460 0.000 2.331 264 E HA -0.111 4.239 4.350 0.000 0.000 0.199 264 E C 1.264 177.809 176.600 -0.091 0.000 1.008 264 E CA 1.249 57.504 56.400 -0.243 0.000 0.843 264 E CB -0.040 29.511 29.700 -0.248 0.000 0.761 264 E HN 0.664 nan 8.360 nan 0.000 0.507 265 G N 0.884 109.705 108.800 0.036 0.000 2.848 265 G HA2 0.092 4.052 3.960 0.000 0.000 0.208 265 G HA3 0.092 4.052 3.960 0.000 0.000 0.208 265 G C 0.402 175.409 174.900 0.179 0.000 1.152 265 G CA -0.147 45.100 45.100 0.245 0.000 0.789 265 G HN 0.106 nan 8.290 nan 0.000 0.531 266 L N 0.107 121.409 121.223 0.130 0.000 2.313 266 L HA 0.323 4.663 4.340 0.000 0.000 0.283 266 L C -1.438 175.460 176.870 0.046 0.000 1.013 266 L CA -1.981 52.909 54.840 0.083 0.000 0.816 266 L CB 2.360 44.464 42.059 0.074 0.000 1.236 266 L HN -0.133 nan 8.230 nan 0.000 0.419 267 P HA -0.163 nan 4.420 nan 0.000 0.216 267 P C -0.456 176.855 177.300 0.018 0.000 1.153 267 P CA 1.417 64.533 63.100 0.026 0.000 0.858 267 P CB 0.094 31.810 31.700 0.027 0.000 0.789 268 K N -2.689 117.724 120.400 0.021 0.000 2.532 268 K HA 0.435 4.755 4.320 0.000 0.000 0.265 268 K C -3.406 173.207 176.600 0.022 0.000 0.948 268 K CA -2.574 53.724 56.287 0.017 0.000 0.842 268 K CB 0.198 32.708 32.500 0.017 0.000 1.392 268 K HN -0.280 nan 8.250 nan 0.000 0.436 269 P HA 0.112 nan 4.420 nan 0.000 0.267 269 P C -0.500 176.819 177.300 0.032 0.000 1.201 269 P CA -0.124 62.994 63.100 0.030 0.000 0.775 269 P CB 0.380 32.106 31.700 0.044 0.000 0.854 270 L N 1.763 122.992 121.223 0.009 0.000 2.325 270 L HA 0.398 4.738 4.340 0.000 0.000 0.279 270 L C 0.389 177.211 176.870 -0.079 0.000 1.054 270 L CA -0.271 54.557 54.840 -0.020 0.000 0.804 270 L CB 1.294 43.334 42.059 -0.031 0.000 1.200 270 L HN 0.286 nan 8.230 nan 0.000 0.436 271 T N 4.265 118.755 114.554 -0.107 0.000 2.770 271 T HA 0.585 4.935 4.350 0.000 0.000 0.283 271 T C -0.306 174.281 174.700 -0.188 0.000 0.988 271 T CA -0.410 61.534 62.100 -0.261 0.000 0.957 271 T CB 0.923 69.702 68.868 -0.149 0.000 0.930 271 T HN 0.268 nan 8.240 nan 0.000 0.443 272 L N 4.143 125.224 121.223 -0.237 0.000 2.341 272 L HA 0.643 4.983 4.340 0.000 0.000 0.278 272 L C 0.130 176.983 176.870 -0.028 0.000 1.005 272 L CA -0.985 53.792 54.840 -0.105 0.000 0.818 272 L CB 1.711 43.712 42.059 -0.095 0.000 1.259 272 L HN 0.408 nan 8.230 nan 0.000 0.418 273 R N 2.431 122.962 120.500 0.052 0.000 2.561 273 R HA 0.278 4.618 4.340 0.000 0.000 0.297 273 R C -0.552 175.862 176.300 0.191 0.000 0.969 273 R CA -0.699 55.491 56.100 0.150 0.000 0.879 273 R CB 2.392 32.754 30.300 0.105 0.000 1.178 273 R HN 0.645 nan 8.270 nan 0.000 0.445 274 W N 0.000 121.391 121.300 0.152 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.432 57.345 0.146 0.000 1.226 274 W CB 0.000 29.579 29.460 0.198 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535