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 1i1y_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.775 174.900 -0.209 0.000 0.946 1 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 2 S N 0.137 115.667 115.700 -0.284 0.000 2.601 2 S HA 0.733 5.202 4.470 -0.001 0.000 0.271 2 S C -0.452 173.810 174.600 -0.564 0.000 1.305 2 S CA -0.492 57.553 58.200 -0.258 0.000 1.022 2 S CB 0.690 63.816 63.200 -0.123 0.000 0.940 2 S HN 0.540 nan 8.310 nan 0.000 0.525 3 H N 0.018 119.087 119.070 -0.002 0.000 2.949 3 H HA 0.661 5.217 4.556 -0.001 0.000 0.356 3 H C -0.634 174.684 175.328 -0.017 0.000 1.212 3 H CA -0.684 55.345 56.048 -0.031 0.000 1.136 3 H CB 1.900 31.590 29.762 -0.120 0.000 1.869 3 H HN 0.712 nan 8.280 nan 0.000 0.556 4 S N 0.569 116.357 115.700 0.146 0.000 2.579 4 S HA 0.591 5.061 4.470 -0.001 0.000 0.272 4 S C -0.791 173.899 174.600 0.151 0.000 1.141 4 S CA -0.983 57.292 58.200 0.124 0.000 0.843 4 S CB 2.736 65.993 63.200 0.095 0.000 1.122 4 S HN 0.590 nan 8.310 nan 0.000 0.468 5 M N 1.644 121.349 119.600 0.174 0.000 2.253 5 M HA 0.660 5.139 4.480 -0.001 0.000 0.314 5 M C -1.408 175.003 176.300 0.185 0.000 1.019 5 M CA -0.315 55.117 55.300 0.219 0.000 0.932 5 M CB 1.518 34.290 32.600 0.287 0.000 1.606 5 M HN 0.897 nan 8.290 nan 0.000 0.430 6 R N 2.885 123.442 120.500 0.096 0.000 2.604 6 R HA 0.510 4.849 4.340 -0.001 0.000 0.281 6 R C -2.112 173.958 176.300 -0.383 0.000 1.020 6 R CA -0.479 55.543 56.100 -0.129 0.000 0.899 6 R CB 2.185 32.325 30.300 -0.266 0.000 1.205 6 R HN 0.622 nan 8.270 nan 0.000 0.450 7 Y N 2.069 122.074 120.300 -0.491 0.000 2.352 7 Y HA 0.467 5.016 4.550 -0.000 0.000 0.339 7 Y C -0.636 174.673 175.900 -0.986 0.000 0.992 7 Y CA -0.508 57.171 58.100 -0.702 0.000 1.100 7 Y CB 1.278 39.233 38.460 -0.843 0.000 1.192 7 Y HN 0.392 nan 8.280 nan 0.000 0.458 8 F N 3.988 123.658 119.950 -0.466 0.000 2.426 8 F HA 0.535 5.061 4.527 -0.001 0.000 0.348 8 F C -1.088 174.396 175.800 -0.527 0.000 1.124 8 F CA -0.987 56.815 58.000 -0.329 0.000 1.008 8 F CB 0.786 39.692 39.000 -0.156 0.000 1.139 8 F HN 0.223 nan 8.300 nan 0.000 0.452 9 F N 1.055 121.027 119.950 0.036 0.000 2.477 9 F HA 0.557 5.084 4.527 -0.001 0.000 0.335 9 F C -0.034 175.665 175.800 -0.169 0.000 1.130 9 F CA -0.881 57.035 58.000 -0.139 0.000 0.948 9 F CB 2.077 41.041 39.000 -0.061 0.000 1.154 9 F HN 0.220 nan 8.300 nan 0.000 0.439 10 T N 1.546 116.042 114.554 -0.096 0.000 2.792 10 T HA 0.501 4.850 4.350 -0.001 0.000 0.280 10 T C -0.756 173.936 174.700 -0.013 0.000 0.990 10 T CA -0.805 61.267 62.100 -0.047 0.000 0.960 10 T CB 1.547 70.388 68.868 -0.045 0.000 0.939 10 T HN 0.535 nan 8.240 nan 0.000 0.439 11 S N 2.809 118.562 115.700 0.087 0.000 2.647 11 S HA 0.687 5.157 4.470 -0.001 0.000 0.300 11 S C -1.073 173.625 174.600 0.164 0.000 1.129 11 S CA -0.554 57.772 58.200 0.209 0.000 1.029 11 S CB 0.636 64.001 63.200 0.275 0.000 1.007 11 S HN 0.467 nan 8.310 nan 0.000 0.484 12 V N 4.703 124.707 119.914 0.149 0.000 2.483 12 V HA 0.549 4.668 4.120 -0.001 0.000 0.297 12 V C 0.235 176.397 176.094 0.115 0.000 1.027 12 V CA -0.879 61.489 62.300 0.113 0.000 0.855 12 V CB 1.653 33.515 31.823 0.065 0.000 0.995 12 V HN 0.999 nan 8.190 nan 0.000 0.424 13 S N 4.864 120.637 115.700 0.122 0.000 2.580 13 S HA 0.582 5.052 4.470 -0.001 0.000 0.274 13 S C -0.065 174.577 174.600 0.069 0.000 1.329 13 S CA -0.743 57.523 58.200 0.110 0.000 1.036 13 S CB 0.845 64.133 63.200 0.146 0.000 0.919 13 S HN 0.709 nan 8.310 nan 0.000 0.515 14 R N 1.743 122.279 120.500 0.060 0.000 2.494 14 R HA 0.305 4.645 4.340 -0.001 0.000 0.284 14 R C -3.010 173.312 176.300 0.036 0.000 1.525 14 R CA -1.691 54.432 56.100 0.038 0.000 1.460 14 R CB 0.921 31.243 30.300 0.036 0.000 1.134 14 R HN 0.475 nan 8.270 nan 0.000 0.592 15 P HA 0.026 nan 4.420 nan 0.000 0.264 15 P C 0.757 178.071 177.300 0.024 0.000 1.229 15 P CA 0.812 63.932 63.100 0.035 0.000 0.780 15 P CB 0.774 32.495 31.700 0.036 0.000 0.808 16 G N 3.460 112.274 108.800 0.024 0.000 2.143 16 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.249 16 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.249 16 G C 0.881 175.791 174.900 0.016 0.000 0.981 16 G CA -0.363 44.748 45.100 0.018 0.000 0.665 16 G HN 0.494 nan 8.290 nan 0.000 0.528 17 R N -0.205 120.307 120.500 0.019 0.000 2.535 17 R HA 0.473 4.812 4.340 -0.001 0.000 0.323 17 R C 1.412 177.724 176.300 0.021 0.000 0.979 17 R CA 1.101 57.211 56.100 0.017 0.000 1.120 17 R CB 0.276 30.585 30.300 0.015 0.000 1.306 17 R HN 1.585 nan 8.270 nan 0.000 0.540 18 G N 1.057 109.872 108.800 0.024 0.000 2.516 18 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.220 18 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.220 18 G C -0.751 174.171 174.900 0.036 0.000 1.165 18 G CA -0.661 44.456 45.100 0.027 0.000 1.013 18 G HN 0.113 nan 8.290 nan 0.000 0.590 19 E N 2.552 122.776 120.200 0.041 0.000 2.373 19 E HA 0.390 4.740 4.350 -0.001 0.000 0.263 19 E C -1.860 174.782 176.600 0.069 0.000 1.073 19 E CA -0.999 55.433 56.400 0.054 0.000 0.894 19 E CB 0.994 30.729 29.700 0.058 0.000 1.008 19 E HN 0.381 nan 8.360 nan 0.000 0.420 20 P HA 0.109 nan 4.420 nan 0.000 0.272 20 P C -0.228 177.155 177.300 0.138 0.000 1.223 20 P CA -0.305 62.860 63.100 0.108 0.000 0.784 20 P CB 0.612 32.386 31.700 0.125 0.000 0.923 21 R N 1.686 122.266 120.500 0.134 0.000 2.438 21 R HA 0.416 4.756 4.340 -0.001 0.000 0.287 21 R C -1.258 175.197 176.300 0.257 0.000 1.077 21 R CA 0.011 56.199 56.100 0.147 0.000 1.034 21 R CB -0.404 29.947 30.300 0.084 0.000 0.993 21 R HN 0.446 nan 8.270 nan 0.000 0.459 22 F N 6.348 126.362 119.950 0.106 0.000 2.562 22 F HA 0.495 5.021 4.527 -0.001 0.000 0.319 22 F C -1.484 174.424 175.800 0.179 0.000 1.154 22 F CA -1.126 56.963 58.000 0.149 0.000 0.931 22 F CB 1.156 40.288 39.000 0.220 0.000 1.198 22 F HN 0.294 nan 8.300 nan 0.000 0.444 23 I N 5.417 125.749 120.570 -0.396 0.000 2.433 23 I HA 0.670 4.840 4.170 -0.001 0.000 0.292 23 I C -0.311 175.471 176.117 -0.559 0.000 1.001 23 I CA -0.889 60.209 61.300 -0.335 0.000 1.119 23 I CB 1.052 38.943 38.000 -0.183 0.000 1.289 23 I HN 0.721 nan 8.210 nan 0.000 0.438 24 A N 6.442 129.069 122.820 -0.321 0.000 2.355 24 A HA 0.865 5.184 4.320 -0.001 0.000 0.317 24 A C -0.590 176.890 177.584 -0.174 0.000 1.094 24 A CA -0.545 51.316 52.037 -0.294 0.000 0.764 24 A CB 1.822 20.777 19.000 -0.076 0.000 1.230 24 A HN 0.686 nan 8.150 nan 0.000 0.448 25 V N -0.261 119.527 119.914 -0.210 0.000 2.760 25 V HA 0.962 5.081 4.120 -0.001 0.000 0.309 25 V C 0.008 176.011 176.094 -0.152 0.000 1.077 25 V CA -0.055 62.164 62.300 -0.135 0.000 0.910 25 V CB 1.412 33.211 31.823 -0.040 0.000 1.008 25 V HN 1.463 nan 8.190 nan 0.000 0.424 26 G N 2.472 111.032 108.800 -0.401 0.000 2.416 26 G HA2 0.727 4.686 3.960 -0.001 0.000 0.329 26 G HA3 0.727 4.686 3.960 -0.001 0.000 0.329 26 G C -1.926 172.755 174.900 -0.365 0.000 1.173 26 G CA -0.681 43.981 45.100 -0.729 0.000 0.929 26 G HN 0.706 nan 8.290 nan 0.000 0.475 27 Y N -0.007 120.319 120.300 0.043 0.000 2.545 27 Y HA 0.544 5.093 4.550 -0.001 0.000 0.348 27 Y C -0.247 175.874 175.900 0.369 0.000 1.002 27 Y CA -0.815 57.485 58.100 0.333 0.000 1.039 27 Y CB 2.950 41.581 38.460 0.285 0.000 1.271 27 Y HN 0.372 nan 8.280 nan 0.000 0.467 28 V N 3.919 124.126 119.914 0.488 0.000 2.376 28 V HA 0.315 4.434 4.120 -0.001 0.000 0.287 28 V C -0.392 175.891 176.094 0.315 0.000 1.015 28 V CA -0.692 61.767 62.300 0.266 0.000 0.834 28 V CB 0.771 32.621 31.823 0.044 0.000 1.001 28 V HN 0.981 nan 8.190 nan 0.000 0.428 29 D N 3.315 123.875 120.400 0.266 0.000 3.685 29 D HA -0.225 4.414 4.640 -0.001 0.000 0.152 29 D C 0.618 177.088 176.300 0.283 0.000 0.966 29 D CA 1.755 55.893 54.000 0.231 0.000 1.085 29 D CB -0.317 40.641 40.800 0.263 0.000 0.521 29 D HN 0.665 nan 8.370 nan 0.000 0.543 30 D N 0.339 120.928 120.400 0.316 0.000 2.363 30 D HA 0.109 4.749 4.640 -0.001 0.000 0.214 30 D C -0.135 176.584 176.300 0.699 0.000 1.093 30 D CA 0.495 54.735 54.000 0.400 0.000 0.837 30 D CB 0.241 41.127 40.800 0.143 0.000 0.948 30 D HN 0.080 nan 8.370 nan 0.000 0.507 31 T N 1.163 116.103 114.554 0.644 0.000 2.749 31 T HA 0.158 4.508 4.350 -0.001 0.000 0.287 31 T C 0.158 175.040 174.700 0.302 0.000 0.970 31 T CA -0.481 61.907 62.100 0.481 0.000 0.980 31 T CB 2.284 71.393 68.868 0.402 0.000 0.924 31 T HN -0.066 nan 8.240 nan 0.000 0.456 32 Q N 2.316 122.077 119.800 -0.065 0.000 2.332 32 Q HA 0.252 4.592 4.340 -0.001 0.000 0.263 32 Q C -0.113 175.821 176.000 -0.111 0.000 0.979 32 Q CA -0.098 55.371 55.803 -0.556 0.000 0.885 32 Q CB 0.325 28.661 28.738 -0.670 0.000 1.218 32 Q HN 0.833 nan 8.270 nan 0.000 0.405 33 F N 2.247 122.009 119.950 -0.312 0.000 2.778 33 F HA 0.297 4.824 4.527 -0.000 0.000 0.314 33 F C -0.341 175.320 175.800 -0.233 0.000 1.073 33 F CA -0.381 57.430 58.000 -0.314 0.000 1.218 33 F CB 0.218 38.960 39.000 -0.430 0.000 1.037 33 F HN 0.179 nan 8.300 nan 0.000 0.594 34 V N 0.264 119.755 119.914 -0.704 0.000 3.159 34 V HA 0.853 4.972 4.120 -0.001 0.000 0.308 34 V C -0.866 175.064 176.094 -0.274 0.000 1.190 34 V CA -1.193 60.876 62.300 -0.386 0.000 1.037 34 V CB 1.948 33.558 31.823 -0.354 0.000 1.060 34 V HN 0.604 nan 8.190 nan 0.000 0.437 35 R N 1.176 121.616 120.500 -0.099 0.000 2.710 35 R HA 0.834 5.174 4.340 -0.001 0.000 0.270 35 R C -2.299 174.053 176.300 0.086 0.000 1.021 35 R CA -0.682 55.384 56.100 -0.056 0.000 0.889 35 R CB 2.145 32.388 30.300 -0.095 0.000 1.243 35 R HN 0.943 nan 8.270 nan 0.000 0.464 36 F N 1.504 121.411 119.950 -0.072 0.000 2.574 36 F HA 0.428 4.955 4.527 -0.001 0.000 0.313 36 F C -1.792 173.986 175.800 -0.036 0.000 1.130 36 F CA -0.594 57.397 58.000 -0.015 0.000 0.936 36 F CB 2.360 41.398 39.000 0.062 0.000 1.219 36 F HN 0.715 nan 8.300 nan 0.000 0.445 37 D N 3.694 123.686 120.400 -0.681 0.000 2.549 37 D HA 0.211 4.851 4.640 -0.001 0.000 0.251 37 D C 0.413 176.330 176.300 -0.638 0.000 1.153 37 D CA -0.097 53.629 54.000 -0.456 0.000 0.861 37 D CB 2.276 42.923 40.800 -0.254 0.000 1.207 37 D HN 0.525 nan 8.370 nan 0.000 0.543 38 S N 2.425 117.957 115.700 -0.280 0.000 2.392 38 S HA -0.184 4.286 4.470 -0.001 0.000 0.232 38 S C 0.891 175.442 174.600 -0.081 0.000 1.041 38 S CA 1.357 59.531 58.200 -0.044 0.000 1.026 38 S CB 0.048 63.375 63.200 0.212 0.000 0.845 38 S HN 0.526 nan 8.310 nan 0.000 0.465 39 D N 0.757 121.104 120.400 -0.089 0.000 2.340 39 D HA 0.296 4.935 4.640 -0.001 0.000 0.220 39 D C 0.525 176.763 176.300 -0.105 0.000 1.039 39 D CA 0.301 54.260 54.000 -0.069 0.000 0.866 39 D CB -0.059 40.715 40.800 -0.043 0.000 0.913 39 D HN 0.407 nan 8.370 nan 0.000 0.523 40 A N 0.315 123.032 122.820 -0.172 0.000 2.287 40 A HA 0.585 4.905 4.320 -0.001 0.000 0.273 40 A C 1.462 178.972 177.584 -0.125 0.000 1.091 40 A CA 0.184 52.129 52.037 -0.153 0.000 0.817 40 A CB 0.775 19.663 19.000 -0.187 0.000 1.069 40 A HN 0.103 nan 8.150 nan 0.000 0.492 41 A N 0.384 123.149 122.820 -0.091 0.000 1.968 41 A HA 0.025 4.344 4.320 -0.001 0.000 0.217 41 A C 2.372 179.922 177.584 -0.056 0.000 1.169 41 A CA 1.971 53.970 52.037 -0.063 0.000 0.638 41 A CB -1.017 17.953 19.000 -0.050 0.000 0.812 41 A HN 1.595 nan 8.150 nan 0.000 0.446 42 S N -1.645 114.012 115.700 -0.071 0.000 2.368 42 S HA -0.191 4.278 4.470 -0.001 0.000 0.225 42 S C 0.905 175.500 174.600 -0.008 0.000 1.030 42 S CA 1.329 59.501 58.200 -0.046 0.000 0.999 42 S CB -0.302 62.859 63.200 -0.065 0.000 0.844 42 S HN 0.530 nan 8.310 nan 0.000 0.459 43 Q N 0.339 120.120 119.800 -0.032 0.000 2.481 43 Q HA -0.096 4.244 4.340 -0.001 0.000 0.283 43 Q C -0.444 175.708 176.000 0.253 0.000 1.292 43 Q CA 0.878 56.731 55.803 0.083 0.000 0.819 43 Q CB -1.680 27.128 28.738 0.117 0.000 1.202 43 Q HN 0.767 nan 8.270 nan 0.000 0.446 44 R N -0.737 119.881 120.500 0.198 0.000 2.836 44 R HA 0.595 4.934 4.340 -0.001 0.000 0.269 44 R C -0.080 176.423 176.300 0.339 0.000 1.010 44 R CA -1.257 55.000 56.100 0.261 0.000 0.930 44 R CB 1.013 31.375 30.300 0.102 0.000 1.218 44 R HN 0.109 nan 8.270 nan 0.000 0.473 45 M N 1.736 121.540 119.600 0.341 0.000 2.228 45 M HA 0.108 4.587 4.480 -0.001 0.000 0.351 45 M C -0.853 175.569 176.300 0.204 0.000 1.233 45 M CA 1.092 56.599 55.300 0.345 0.000 1.129 45 M CB 0.471 33.281 32.600 0.349 0.000 1.604 45 M HN 0.370 nan 8.290 nan 0.000 0.457 46 E N 6.122 126.369 120.200 0.079 0.000 2.256 46 E HA 0.525 4.874 4.350 -0.001 0.000 0.267 46 E C -2.573 173.943 176.600 -0.141 0.000 0.892 46 E CA -2.145 54.136 56.400 -0.200 0.000 0.775 46 E CB 1.390 30.991 29.700 -0.167 0.000 1.207 46 E HN 0.468 nan 8.360 nan 0.000 0.420 47 P HA 0.144 nan 4.420 nan 0.000 0.275 47 P C -0.244 176.987 177.300 -0.114 0.000 1.228 47 P CA -0.339 62.728 63.100 -0.055 0.000 0.786 47 P CB 0.985 32.596 31.700 -0.149 0.000 0.927 48 R N 0.722 121.151 120.500 -0.118 0.000 2.572 48 R HA 0.534 4.874 4.340 -0.001 0.000 0.370 48 R C -0.079 176.141 176.300 -0.134 0.000 1.005 48 R CA -0.301 55.717 56.100 -0.136 0.000 1.146 48 R CB 0.644 30.848 30.300 -0.161 0.000 1.390 48 R HN 0.585 nan 8.270 nan 0.000 0.553 49 A N 0.586 123.290 122.820 -0.192 0.000 2.547 49 A HA 0.582 4.902 4.320 -0.001 0.000 0.297 49 A C -2.343 175.080 177.584 -0.269 0.000 1.056 49 A CA -1.126 50.782 52.037 -0.215 0.000 0.688 49 A CB 1.895 20.741 19.000 -0.255 0.000 1.282 49 A HN -0.190 nan 8.150 nan 0.000 0.400 50 P HA -0.180 nan 4.420 nan 0.000 0.216 50 P C 1.579 178.882 177.300 0.006 0.000 1.153 50 P CA 2.108 65.195 63.100 -0.022 0.000 0.858 50 P CB -0.119 31.613 31.700 0.053 0.000 0.789 51 W N -0.638 120.677 121.300 0.025 0.000 2.392 51 W HA -0.056 4.604 4.660 -0.000 0.000 0.279 51 W C 1.346 177.885 176.519 0.034 0.000 1.225 51 W CA 0.278 57.633 57.345 0.016 0.000 1.233 51 W CB -1.483 27.967 29.460 -0.018 0.000 1.122 51 W HN -0.071 nan 8.180 nan 0.000 0.561 52 I N 1.815 122.059 120.570 -0.543 0.000 3.419 52 I HA -0.049 4.121 4.170 -0.001 0.000 0.286 52 I C 2.097 178.256 176.117 0.070 0.000 1.268 52 I CA 0.858 61.925 61.300 -0.389 0.000 1.414 52 I CB -0.379 37.218 38.000 -0.672 0.000 1.074 52 I HN -0.100 nan 8.210 nan 0.000 0.457 53 E N -0.187 120.059 120.200 0.078 0.000 2.333 53 E HA -0.245 4.105 4.350 -0.001 0.000 0.198 53 E C 1.603 178.327 176.600 0.207 0.000 1.007 53 E CA 0.633 57.139 56.400 0.177 0.000 0.845 53 E CB -0.034 29.696 29.700 0.051 0.000 0.766 53 E HN 0.558 nan 8.360 nan 0.000 0.507 54 Q N 0.582 120.477 119.800 0.158 0.000 2.435 54 Q HA -0.006 4.333 4.340 -0.001 0.000 0.207 54 Q C 0.179 176.265 176.000 0.144 0.000 0.956 54 Q CA 0.538 56.427 55.803 0.142 0.000 0.917 54 Q CB 0.287 29.097 28.738 0.121 0.000 0.997 54 Q HN 0.114 nan 8.270 nan 0.000 0.497 55 E N 0.261 120.536 120.200 0.125 0.000 2.392 55 E HA 0.198 4.548 4.350 -0.001 0.000 0.264 55 E C 0.297 177.036 176.600 0.232 0.000 1.024 55 E CA 0.254 56.660 56.400 0.010 0.000 0.903 55 E CB 0.906 30.289 29.700 -0.528 0.000 0.963 55 E HN 0.277 nan 8.360 nan 0.000 0.432 56 G N 2.334 111.267 108.800 0.221 0.000 2.531 56 G HA2 0.209 4.169 3.960 -0.001 0.000 0.281 56 G HA3 0.209 4.169 3.960 -0.001 0.000 0.281 56 G C -1.585 173.553 174.900 0.397 0.000 1.382 56 G CA -0.706 44.571 45.100 0.296 0.000 1.045 56 G HN 0.303 nan 8.290 nan 0.000 0.533 57 P HA -0.123 nan 4.420 nan 0.000 0.216 57 P C 1.346 178.793 177.300 0.245 0.000 1.150 57 P CA 1.042 64.322 63.100 0.298 0.000 0.837 57 P CB 0.191 32.007 31.700 0.192 0.000 0.786 58 E N -0.424 119.891 120.200 0.193 0.000 2.077 58 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 58 E C 2.069 178.750 176.600 0.134 0.000 0.989 58 E CA 1.098 57.587 56.400 0.148 0.000 0.800 58 E CB -0.729 29.054 29.700 0.138 0.000 0.746 58 E HN 0.219 nan 8.360 nan 0.000 0.452 59 Y N -0.294 120.019 120.300 0.021 0.000 2.089 59 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 59 Y C 2.141 177.937 175.900 -0.173 0.000 1.139 59 Y CA 2.470 60.493 58.100 -0.129 0.000 1.123 59 Y CB -0.918 37.370 38.460 -0.286 0.000 0.980 59 Y HN 0.042 nan 8.280 nan 0.000 0.493 60 W N 0.790 122.188 121.300 0.163 0.000 2.363 60 W HA -0.172 4.488 4.660 -0.001 0.000 0.296 60 W C 2.094 178.590 176.519 -0.038 0.000 1.212 60 W CA 1.029 58.393 57.345 0.031 0.000 1.260 60 W CB -0.322 29.215 29.460 0.128 0.000 1.131 60 W HN 0.113 nan 8.180 nan 0.000 0.530 61 D N -0.653 119.864 120.400 0.195 0.000 2.117 61 D HA -0.105 4.534 4.640 -0.001 0.000 0.198 61 D C 2.413 178.724 176.300 0.019 0.000 0.982 61 D CA 1.768 55.834 54.000 0.111 0.000 0.828 61 D CB -1.071 39.789 40.800 0.100 0.000 0.967 61 D HN 0.186 nan 8.370 nan 0.000 0.464 62 G N 0.841 109.613 108.800 -0.048 0.000 2.402 62 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.216 62 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.216 62 G C 1.537 176.329 174.900 -0.179 0.000 1.162 62 G CA 0.445 45.479 45.100 -0.110 0.000 0.777 62 G HN 0.122 nan 8.290 nan 0.000 0.539 63 E N 0.543 120.566 120.200 -0.296 0.000 2.106 63 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 63 E C 2.775 179.304 176.600 -0.118 0.000 0.984 63 E CA 1.216 57.446 56.400 -0.284 0.000 0.806 63 E CB -0.784 28.637 29.700 -0.465 0.000 0.750 63 E HN 0.325 nan 8.360 nan 0.000 0.458 64 T N 1.189 115.734 114.554 -0.015 0.000 2.708 64 T HA -0.156 4.194 4.350 -0.001 0.000 0.266 64 T C 1.940 176.619 174.700 -0.035 0.000 1.037 64 T CA 1.397 63.517 62.100 0.032 0.000 1.146 64 T CB -0.109 68.829 68.868 0.117 0.000 0.865 64 T HN 0.154 nan 8.240 nan 0.000 0.435 65 R N 1.183 121.666 120.500 -0.029 0.000 2.083 65 R HA -0.122 4.218 4.340 -0.001 0.000 0.237 65 R C 2.249 178.514 176.300 -0.059 0.000 1.137 65 R CA 1.609 57.687 56.100 -0.037 0.000 0.951 65 R CB -0.088 30.196 30.300 -0.027 0.000 0.851 65 R HN 0.339 nan 8.270 nan 0.000 0.434 66 K N -0.265 120.092 120.400 -0.072 0.000 2.103 66 K HA -0.066 4.254 4.320 -0.001 0.000 0.204 66 K C 2.000 178.587 176.600 -0.021 0.000 1.052 66 K CA 1.067 57.333 56.287 -0.034 0.000 0.945 66 K CB -0.127 32.338 32.500 -0.059 0.000 0.722 66 K HN 0.058 nan 8.250 nan 0.000 0.443 67 V N 1.860 121.680 119.914 -0.156 0.000 2.427 67 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 67 V C 1.768 177.688 176.094 -0.291 0.000 1.051 67 V CA 1.750 63.908 62.300 -0.237 0.000 1.048 67 V CB -0.168 31.453 31.823 -0.337 0.000 0.666 67 V HN 0.238 nan 8.190 nan 0.000 0.456 68 K N -0.061 120.159 120.400 -0.301 0.000 2.097 68 K HA -0.069 4.251 4.320 -0.001 0.000 0.206 68 K C 2.213 178.720 176.600 -0.154 0.000 1.049 68 K CA 1.378 57.521 56.287 -0.239 0.000 0.933 68 K CB -0.378 32.055 32.500 -0.111 0.000 0.717 68 K HN 0.552 nan 8.250 nan 0.000 0.442 69 A N 1.006 123.772 122.820 -0.090 0.000 1.898 69 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 69 A C 1.788 179.299 177.584 -0.121 0.000 1.181 69 A CA 1.233 53.217 52.037 -0.088 0.000 0.620 69 A CB -0.693 18.268 19.000 -0.066 0.000 0.819 69 A HN 0.311 nan 8.150 nan 0.000 0.442 70 H N -0.854 118.095 119.070 -0.202 0.000 2.290 70 H HA -0.134 4.422 4.556 -0.001 0.000 0.298 70 H C 2.723 177.827 175.328 -0.374 0.000 1.087 70 H CA 1.737 57.665 56.048 -0.200 0.000 1.291 70 H CB -0.156 29.556 29.762 -0.083 0.000 1.369 70 H HN 0.594 nan 8.280 nan 0.000 0.492 71 S N 0.219 115.559 115.700 -0.600 0.000 2.359 71 S HA -0.186 4.283 4.470 -0.001 0.000 0.224 71 S C 2.126 176.453 174.600 -0.454 0.000 1.035 71 S CA 1.245 58.781 58.200 -1.107 0.000 1.018 71 S CB -0.019 62.731 63.200 -0.750 0.000 0.876 71 S HN 0.328 nan 8.310 nan 0.000 0.448 72 Q N 0.445 120.088 119.800 -0.263 0.000 2.135 72 Q HA -0.067 4.273 4.340 -0.001 0.000 0.204 72 Q C 2.381 178.287 176.000 -0.156 0.000 0.981 72 Q CA 1.898 57.605 55.803 -0.160 0.000 0.856 72 Q CB -1.369 27.298 28.738 -0.118 0.000 0.902 72 Q HN 0.614 nan 8.270 nan 0.000 0.425 73 T N -0.283 114.152 114.554 -0.199 0.000 2.821 73 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 73 T C 1.462 176.030 174.700 -0.219 0.000 1.046 73 T CA 1.427 63.396 62.100 -0.219 0.000 1.139 73 T CB -0.245 68.447 68.868 -0.294 0.000 0.871 73 T HN 0.440 nan 8.240 nan 0.000 0.454 74 H N 0.336 119.321 119.070 -0.142 0.000 2.457 74 H HA 0.120 4.676 4.556 -0.001 0.000 0.294 74 H C 2.479 177.788 175.328 -0.033 0.000 1.064 74 H CA 1.024 57.046 56.048 -0.043 0.000 1.330 74 H CB 0.064 29.821 29.762 -0.009 0.000 1.395 74 H HN 0.115 nan 8.280 nan 0.000 0.541 75 R N 0.635 121.141 120.500 0.009 0.000 2.090 75 R HA -0.084 4.255 4.340 -0.001 0.000 0.228 75 R C 1.623 177.916 176.300 -0.012 0.000 1.110 75 R CA 1.217 57.324 56.100 0.012 0.000 0.973 75 R CB -0.096 30.195 30.300 -0.016 0.000 0.869 75 R HN 0.206 nan 8.270 nan 0.000 0.440 76 V N 1.547 121.431 119.914 -0.050 0.000 2.453 76 V HA -0.171 3.949 4.120 -0.001 0.000 0.247 76 V C 1.664 177.703 176.094 -0.092 0.000 1.048 76 V CA 1.798 64.055 62.300 -0.072 0.000 1.049 76 V CB -0.466 31.305 31.823 -0.088 0.000 0.672 76 V HN 0.282 nan 8.190 nan 0.000 0.457 77 D N 0.498 120.849 120.400 -0.082 0.000 2.133 77 D HA -0.170 4.469 4.640 -0.001 0.000 0.195 77 D C 2.102 178.340 176.300 -0.103 0.000 0.997 77 D CA 1.320 55.261 54.000 -0.097 0.000 0.840 77 D CB -0.310 40.490 40.800 0.000 0.000 0.947 77 D HN 0.337 nan 8.370 nan 0.000 0.452 78 L N 0.294 121.510 121.223 -0.011 0.000 2.079 78 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 78 L C 2.553 179.390 176.870 -0.056 0.000 1.081 78 L CA 1.562 56.413 54.840 0.017 0.000 0.752 78 L CB -0.575 41.547 42.059 0.106 0.000 0.896 78 L HN 0.094 nan 8.230 nan 0.000 0.433 79 G N -1.377 107.378 108.800 -0.075 0.000 2.403 79 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 79 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 79 G C 1.577 176.356 174.900 -0.202 0.000 1.154 79 G CA 1.071 46.111 45.100 -0.099 0.000 0.784 79 G HN 0.282 nan 8.290 nan 0.000 0.538 80 T N 1.573 115.950 114.554 -0.295 0.000 2.708 80 T HA -0.071 4.279 4.350 -0.001 0.000 0.266 80 T C 2.431 176.678 174.700 -0.754 0.000 1.037 80 T CA 1.036 62.813 62.100 -0.538 0.000 1.146 80 T CB -0.242 68.285 68.868 -0.569 0.000 0.865 80 T HN 0.144 nan 8.240 nan 0.000 0.435 81 L N 0.454 121.318 121.223 -0.597 0.000 2.046 81 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 81 L C 2.867 179.633 176.870 -0.173 0.000 1.077 81 L CA 1.268 55.806 54.840 -0.504 0.000 0.747 81 L CB -0.494 41.027 42.059 -0.897 0.000 0.896 81 L HN 0.150 nan 8.230 nan 0.000 0.432 82 R N 0.324 120.732 120.500 -0.154 0.000 2.081 82 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 82 R C 2.227 178.519 176.300 -0.013 0.000 1.131 82 R CA 1.610 57.685 56.100 -0.042 0.000 0.960 82 R CB -0.505 29.768 30.300 -0.046 0.000 0.856 82 R HN 0.398 nan 8.270 nan 0.000 0.436 83 G N -0.355 108.389 108.800 -0.093 0.000 2.402 83 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.216 83 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.216 83 G C 0.974 175.875 174.900 0.002 0.000 1.162 83 G CA 0.471 45.533 45.100 -0.063 0.000 0.777 83 G HN 0.292 nan 8.290 nan 0.000 0.539 84 Y N -0.196 120.010 120.300 -0.158 0.000 2.224 84 Y HA -0.012 4.537 4.550 -0.001 0.000 0.289 84 Y C 2.047 177.733 175.900 -0.357 0.000 1.146 84 Y CA 0.071 57.992 58.100 -0.298 0.000 1.182 84 Y CB -0.668 37.523 38.460 -0.449 0.000 0.983 84 Y HN 0.304 nan 8.280 nan 0.000 0.524 85 Y N -0.213 120.167 120.300 0.133 0.000 2.468 85 Y HA 0.130 4.680 4.550 -0.001 0.000 0.268 85 Y C 0.817 176.758 175.900 0.068 0.000 1.177 85 Y CA -0.293 57.871 58.100 0.107 0.000 1.265 85 Y CB -0.511 38.036 38.460 0.145 0.000 1.103 85 Y HN 0.079 nan 8.280 nan 0.000 0.522 86 N N 1.636 120.420 118.700 0.139 0.000 2.696 86 N HA -0.244 4.496 4.740 -0.001 0.000 0.256 86 N C -0.854 174.720 175.510 0.108 0.000 1.031 86 N CA 0.495 53.602 53.050 0.095 0.000 0.730 86 N CB -0.858 37.675 38.487 0.077 0.000 0.894 86 N HN 0.502 nan 8.380 nan 0.000 0.544 87 Q N -0.056 119.806 119.800 0.103 0.000 2.226 87 Q HA 0.458 4.797 4.340 -0.001 0.000 0.256 87 Q C 0.099 176.153 176.000 0.091 0.000 0.962 87 Q CA -0.662 55.200 55.803 0.098 0.000 0.887 87 Q CB 1.402 30.166 28.738 0.044 0.000 1.282 87 Q HN 0.469 nan 8.270 nan 0.000 0.449 88 S N 0.623 116.390 115.700 0.113 0.000 2.579 88 S HA -0.047 4.423 4.470 -0.001 0.000 0.275 88 S C 0.649 175.319 174.600 0.116 0.000 1.345 88 S CA -0.062 58.196 58.200 0.098 0.000 1.031 88 S CB 0.889 64.142 63.200 0.089 0.000 0.892 88 S HN 0.781 nan 8.310 nan 0.000 0.529 89 E N 2.169 122.419 120.200 0.083 0.000 2.502 89 E HA 0.183 4.533 4.350 -0.001 0.000 0.194 89 E C 1.474 178.122 176.600 0.080 0.000 1.062 89 E CA 0.539 56.988 56.400 0.082 0.000 0.867 89 E CB -0.289 29.443 29.700 0.053 0.000 0.888 89 E HN 0.784 nan 8.360 nan 0.000 0.510 90 A N 0.113 122.976 122.820 0.073 0.000 2.147 90 A HA 0.265 4.585 4.320 -0.001 0.000 0.211 90 A C 1.266 178.872 177.584 0.037 0.000 1.160 90 A CA 0.471 52.537 52.037 0.049 0.000 0.781 90 A CB 0.154 19.174 19.000 0.034 0.000 0.842 90 A HN 0.246 nan 8.150 nan 0.000 0.475 91 G N -0.470 108.365 108.800 0.058 0.000 2.448 91 G HA2 0.417 4.376 3.960 -0.001 0.000 0.285 91 G HA3 0.417 4.376 3.960 -0.001 0.000 0.285 91 G C -0.179 174.636 174.900 -0.142 0.000 1.176 91 G CA 0.096 45.159 45.100 -0.062 0.000 0.852 91 G HN 0.169 nan 8.290 nan 0.000 0.530 92 S N 0.303 115.852 115.700 -0.250 0.000 2.489 92 S HA 0.429 4.898 4.470 -0.001 0.000 0.277 92 S C -0.373 173.972 174.600 -0.425 0.000 1.230 92 S CA -0.570 57.515 58.200 -0.191 0.000 1.053 92 S CB -0.011 63.120 63.200 -0.114 0.000 0.955 92 S HN 0.589 nan 8.310 nan 0.000 0.488 93 H N 1.542 120.627 119.070 0.024 0.000 2.616 93 H HA 0.526 5.081 4.556 -0.001 0.000 0.353 93 H C -0.237 175.110 175.328 0.030 0.000 1.170 93 H CA -0.528 55.515 56.048 -0.008 0.000 1.212 93 H CB 1.801 31.607 29.762 0.072 0.000 1.653 93 H HN 0.454 nan 8.280 nan 0.000 0.537 94 T N 1.925 116.536 114.554 0.096 0.000 2.792 94 T HA 0.429 4.779 4.350 -0.001 0.000 0.280 94 T C -0.664 174.143 174.700 0.179 0.000 0.990 94 T CA -0.699 61.459 62.100 0.097 0.000 0.960 94 T CB 0.972 69.849 68.868 0.015 0.000 0.939 94 T HN 0.174 nan 8.240 nan 0.000 0.439 95 V N 3.808 123.839 119.914 0.196 0.000 2.513 95 V HA 0.516 4.635 4.120 -0.001 0.000 0.299 95 V C -0.371 175.741 176.094 0.029 0.000 1.035 95 V CA -0.723 61.670 62.300 0.156 0.000 0.889 95 V CB 1.851 33.806 31.823 0.219 0.000 0.988 95 V HN 0.829 nan 8.190 nan 0.000 0.440 96 Q N 3.243 123.000 119.800 -0.071 0.000 2.372 96 Q HA 0.646 4.986 4.340 -0.001 0.000 0.273 96 Q C -0.870 175.071 176.000 -0.098 0.000 1.078 96 Q CA -0.675 55.111 55.803 -0.027 0.000 0.806 96 Q CB 3.147 31.912 28.738 0.045 0.000 1.332 96 Q HN 0.629 nan 8.270 nan 0.000 0.435 97 R N 2.562 123.121 120.500 0.097 0.000 2.575 97 R HA 0.577 4.916 4.340 -0.001 0.000 0.293 97 R C -1.668 174.826 176.300 0.324 0.000 0.983 97 R CA -0.548 55.684 56.100 0.219 0.000 0.887 97 R CB 1.534 32.080 30.300 0.409 0.000 1.184 97 R HN 0.587 nan 8.270 nan 0.000 0.445 98 M N 5.492 125.222 119.600 0.217 0.000 2.327 98 M HA 0.349 4.829 4.480 -0.001 0.000 0.298 98 M C -2.016 174.399 176.300 0.191 0.000 1.065 98 M CA -0.672 54.674 55.300 0.077 0.000 0.916 98 M CB 1.793 34.387 32.600 -0.009 0.000 1.630 98 M HN 0.724 nan 8.290 nan 0.000 0.442 99 Y N 1.722 122.126 120.300 0.174 0.000 2.625 99 Y HA 0.934 5.484 4.550 -0.001 0.000 0.338 99 Y C -0.548 175.548 175.900 0.326 0.000 1.123 99 Y CA -0.539 57.751 58.100 0.317 0.000 1.046 99 Y CB 1.152 39.901 38.460 0.481 0.000 1.299 99 Y HN 0.923 nan 8.280 nan 0.000 0.464 100 G N -0.594 108.629 108.800 0.705 0.000 2.343 100 G HA2 0.468 4.428 3.960 -0.001 0.000 0.289 100 G HA3 0.468 4.428 3.960 -0.001 0.000 0.289 100 G C -1.603 173.619 174.900 0.537 0.000 1.295 100 G CA -0.437 45.005 45.100 0.570 0.000 0.869 100 G HN 1.696 nan 8.290 nan 0.000 0.522 101 c N -0.895 117.943 118.600 0.397 0.000 2.994 101 c HA 0.923 5.492 4.570 -0.001 0.000 0.304 101 c C -1.303 172.914 174.090 0.213 0.000 1.273 101 c CA -1.203 55.314 56.329 0.313 0.000 1.537 101 c CB 1.742 44.422 42.510 0.283 0.000 2.001 101 c HN 0.769 nan 8.230 nan 0.000 0.471 102 D N 1.021 121.480 120.400 0.100 0.000 2.350 102 D HA 0.685 5.324 4.640 -0.001 0.000 0.245 102 D C -0.218 176.029 176.300 -0.087 0.000 1.036 102 D CA -0.094 53.927 54.000 0.035 0.000 0.848 102 D CB 2.123 42.957 40.800 0.056 0.000 1.307 102 D HN 0.962 nan 8.370 nan 0.000 0.469 103 V N -1.711 118.195 119.914 -0.013 0.000 3.001 103 V HA 0.969 5.088 4.120 -0.001 0.000 0.314 103 V C 0.468 176.591 176.094 0.048 0.000 1.099 103 V CA -0.732 61.577 62.300 0.014 0.000 0.989 103 V CB 1.593 33.456 31.823 0.068 0.000 1.040 103 V HN 0.531 nan 8.190 nan 0.000 0.434 104 G N 1.019 109.866 108.800 0.079 0.000 2.574 104 G HA2 0.412 4.372 3.960 -0.001 0.000 0.248 104 G HA3 0.412 4.372 3.960 -0.001 0.000 0.248 104 G C 1.043 176.043 174.900 0.167 0.000 1.422 104 G CA 0.151 45.296 45.100 0.074 0.000 1.051 104 G HN 1.542 nan 8.290 nan 0.000 0.560 105 S N -0.377 115.393 115.700 0.116 0.000 2.447 105 S HA -0.128 4.342 4.470 -0.001 0.000 0.233 105 S C 1.387 176.079 174.600 0.154 0.000 1.006 105 S CA 1.736 60.020 58.200 0.140 0.000 0.957 105 S CB -0.226 63.005 63.200 0.051 0.000 0.773 105 S HN 0.602 nan 8.310 nan 0.000 0.507 106 D N -1.441 119.043 120.400 0.139 0.000 2.340 106 D HA -0.021 4.619 4.640 -0.001 0.000 0.220 106 D C -0.141 176.298 176.300 0.232 0.000 1.039 106 D CA -0.311 53.743 54.000 0.090 0.000 0.866 106 D CB -0.782 40.054 40.800 0.061 0.000 0.913 106 D HN 0.417 nan 8.370 nan 0.000 0.523 107 W N 0.547 121.882 121.300 0.059 0.000 3.750 107 W HA -0.218 4.442 4.660 -0.000 0.000 0.329 107 W C -0.391 176.165 176.519 0.062 0.000 1.247 107 W CA -0.506 56.880 57.345 0.068 0.000 0.698 107 W CB -2.534 26.950 29.460 0.040 0.000 2.324 107 W HN 0.073 nan 8.180 nan 0.000 1.357 108 R N -0.077 120.573 120.500 0.250 0.000 2.664 108 R HA 0.504 4.844 4.340 -0.001 0.000 0.286 108 R C 0.158 176.563 176.300 0.176 0.000 0.967 108 R CA -1.293 54.924 56.100 0.196 0.000 0.933 108 R CB 0.834 31.228 30.300 0.156 0.000 1.146 108 R HN -0.174 nan 8.270 nan 0.000 0.468 109 F N 2.790 122.773 119.950 0.055 0.000 2.537 109 F HA -0.189 4.338 4.527 -0.001 0.000 0.402 109 F C 0.367 176.187 175.800 0.032 0.000 1.005 109 F CA 0.648 58.670 58.000 0.036 0.000 1.203 109 F CB 0.446 39.456 39.000 0.016 0.000 0.955 109 F HN 0.418 nan 8.300 nan 0.000 0.547 110 L N 5.874 126.698 121.223 -0.664 0.000 2.624 110 L HA 0.356 4.696 4.340 -0.001 0.000 0.222 110 L C 0.117 176.557 176.870 -0.716 0.000 1.046 110 L CA 0.878 55.428 54.840 -0.483 0.000 0.872 110 L CB -0.225 41.693 42.059 -0.236 0.000 1.190 110 L HN 0.772 nan 8.230 nan 0.000 0.487 111 R N -1.764 118.102 120.500 -1.058 0.000 2.709 111 R HA 0.602 4.941 4.340 -0.001 0.000 0.270 111 R C -1.077 174.830 176.300 -0.654 0.000 1.038 111 R CA -0.471 55.155 56.100 -0.791 0.000 0.872 111 R CB 0.589 30.594 30.300 -0.492 0.000 1.259 111 R HN -0.049 nan 8.270 nan 0.000 0.473 112 G N 1.092 109.667 108.800 -0.374 0.000 2.638 112 G HA2 0.690 4.649 3.960 -0.001 0.000 0.302 112 G HA3 0.690 4.649 3.960 -0.001 0.000 0.302 112 G C -1.918 172.838 174.900 -0.239 0.000 1.365 112 G CA -0.613 44.468 45.100 -0.032 0.000 0.987 112 G HN 0.361 nan 8.290 nan 0.000 0.495 113 Y N 0.337 120.790 120.300 0.255 0.000 2.545 113 Y HA 0.679 5.229 4.550 -0.001 0.000 0.348 113 Y C -0.184 175.955 175.900 0.398 0.000 1.002 113 Y CA -1.156 57.102 58.100 0.263 0.000 1.039 113 Y CB 2.694 41.277 38.460 0.205 0.000 1.271 113 Y HN 0.628 nan 8.280 nan 0.000 0.467 114 H N 2.129 121.473 119.070 0.457 0.000 3.243 114 H HA 0.320 4.875 4.556 -0.001 0.000 0.330 114 H C -1.865 173.784 175.328 0.535 0.000 1.269 114 H CA -0.387 55.955 56.048 0.491 0.000 1.632 114 H CB 0.845 30.839 29.762 0.387 0.000 1.982 114 H HN 0.956 nan 8.280 nan 0.000 0.536 115 Q N 2.980 122.922 119.800 0.236 0.000 2.387 115 Q HA 0.423 4.763 4.340 -0.001 0.000 0.273 115 Q C -1.594 174.632 176.000 0.376 0.000 1.089 115 Q CA -1.075 54.943 55.803 0.358 0.000 0.824 115 Q CB 3.345 32.266 28.738 0.305 0.000 1.367 115 Q HN 0.490 nan 8.270 nan 0.000 0.443 116 Y N -0.122 120.373 120.300 0.325 0.000 2.504 116 Y HA 0.694 5.244 4.550 -0.001 0.000 0.344 116 Y C -1.708 174.408 175.900 0.360 0.000 1.023 116 Y CA -0.617 57.695 58.100 0.353 0.000 1.020 116 Y CB 1.859 40.591 38.460 0.454 0.000 1.282 116 Y HN 0.719 nan 8.280 nan 0.000 0.454 117 A N 3.987 126.958 122.820 0.252 0.000 2.475 117 A HA 0.680 5.000 4.320 -0.001 0.000 0.301 117 A C -2.623 175.137 177.584 0.293 0.000 1.059 117 A CA -0.591 51.639 52.037 0.322 0.000 0.710 117 A CB 1.281 20.402 19.000 0.201 0.000 1.288 117 A HN 0.634 nan 8.150 nan 0.000 0.408 118 Y N 1.416 121.818 120.300 0.170 0.000 2.331 118 Y HA 0.406 4.956 4.550 -0.001 0.000 0.334 118 Y C -0.228 175.704 175.900 0.052 0.000 0.960 118 Y CA -1.168 56.974 58.100 0.069 0.000 1.130 118 Y CB 0.948 39.406 38.460 -0.002 0.000 1.164 118 Y HN 0.887 nan 8.280 nan 0.000 0.458 119 D N 4.617 124.871 120.400 -0.243 0.000 2.708 119 D HA -0.190 4.449 4.640 -0.001 0.000 0.236 119 D C 1.189 177.435 176.300 -0.089 0.000 1.146 119 D CA 1.857 55.716 54.000 -0.235 0.000 0.662 119 D CB -1.079 39.483 40.800 -0.397 0.000 1.059 119 D HN 1.219 nan 8.370 nan 0.000 0.428 120 G N -0.793 108.001 108.800 -0.009 0.000 2.179 120 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.260 120 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.260 120 G C 0.311 175.242 174.900 0.052 0.000 0.977 120 G CA 0.785 45.896 45.100 0.018 0.000 0.641 120 G HN 0.490 nan 8.290 nan 0.000 0.533 121 K N 0.736 121.186 120.400 0.083 0.000 2.259 121 K HA 0.470 4.790 4.320 -0.001 0.000 0.252 121 K C -0.701 176.022 176.600 0.204 0.000 0.936 121 K CA -1.006 55.352 56.287 0.120 0.000 0.810 121 K CB 1.122 33.684 32.500 0.104 0.000 1.143 121 K HN 0.048 nan 8.250 nan 0.000 0.427 122 D N 1.900 122.416 120.400 0.194 0.000 2.586 122 D HA -0.124 4.515 4.640 -0.001 0.000 0.234 122 D C -0.034 176.454 176.300 0.315 0.000 1.132 122 D CA 0.785 54.931 54.000 0.243 0.000 0.860 122 D CB 0.342 41.252 40.800 0.183 0.000 1.159 122 D HN 0.488 nan 8.370 nan 0.000 0.490 123 Y N 3.169 123.624 120.300 0.257 0.000 2.583 123 Y HA 0.370 4.920 4.550 -0.001 0.000 0.270 123 Y C 0.161 176.163 175.900 0.170 0.000 1.113 123 Y CA 0.062 58.311 58.100 0.248 0.000 1.307 123 Y CB 0.656 39.340 38.460 0.374 0.000 1.369 123 Y HN 0.420 nan 8.280 nan 0.000 0.506 124 I N 0.894 121.601 120.570 0.229 0.000 2.752 124 I HA 0.668 4.838 4.170 -0.001 0.000 0.295 124 I C -1.858 174.511 176.117 0.421 0.000 1.219 124 I CA -0.998 60.374 61.300 0.121 0.000 1.030 124 I CB 2.030 39.919 38.000 -0.186 0.000 1.259 124 I HN 0.168 nan 8.210 nan 0.000 0.423 125 A N 6.422 129.528 122.820 0.477 0.000 2.455 125 A HA 0.633 4.953 4.320 -0.001 0.000 0.300 125 A C -1.620 176.305 177.584 0.569 0.000 1.040 125 A CA -0.536 51.828 52.037 0.545 0.000 0.697 125 A CB 1.605 20.819 19.000 0.357 0.000 1.265 125 A HN 0.653 nan 8.150 nan 0.000 0.407 126 L N 1.959 123.466 121.223 0.473 0.000 2.455 126 L HA 0.281 4.621 4.340 -0.001 0.000 0.272 126 L C 0.487 177.340 176.870 -0.030 0.000 1.174 126 L CA 0.628 55.404 54.840 -0.105 0.000 0.869 126 L CB 0.030 41.950 42.059 -0.231 0.000 1.130 126 L HN 0.707 nan 8.230 nan 0.000 0.474 127 K N 3.408 123.734 120.400 -0.123 0.000 2.120 127 K HA 0.055 4.375 4.320 -0.001 0.000 0.245 127 K C 0.786 177.347 176.600 -0.066 0.000 1.024 127 K CA -0.233 56.030 56.287 -0.041 0.000 0.906 127 K CB 0.581 33.061 32.500 -0.034 0.000 1.051 127 K HN 0.685 nan 8.250 nan 0.000 0.491 128 E N 1.203 121.380 120.200 -0.038 0.000 2.160 128 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 128 E C 1.018 177.593 176.600 -0.042 0.000 0.991 128 E CA 1.758 58.125 56.400 -0.055 0.000 0.810 128 E CB 0.062 29.737 29.700 -0.042 0.000 0.742 128 E HN 0.606 nan 8.360 nan 0.000 0.466 129 D N 0.175 120.548 120.400 -0.044 0.000 2.378 129 D HA -0.178 4.461 4.640 -0.001 0.000 0.222 129 D C 0.900 177.161 176.300 -0.066 0.000 0.980 129 D CA 0.442 54.418 54.000 -0.040 0.000 0.907 129 D CB -0.393 40.385 40.800 -0.037 0.000 0.899 129 D HN 0.390 nan 8.370 nan 0.000 0.527 130 L N -1.789 119.369 121.223 -0.108 0.000 3.843 130 L HA -0.293 4.047 4.340 -0.001 0.000 0.411 130 L C 1.167 177.922 176.870 -0.193 0.000 1.205 130 L CA 0.450 55.198 54.840 -0.154 0.000 0.945 130 L CB -1.720 40.291 42.059 -0.080 0.000 1.929 130 L HN 0.171 nan 8.230 nan 0.000 0.934 131 R N -1.269 119.105 120.500 -0.210 0.000 2.576 131 R HA 0.186 4.525 4.340 -0.001 0.000 0.237 131 R C 0.503 176.670 176.300 -0.220 0.000 0.917 131 R CA 0.766 56.763 56.100 -0.172 0.000 1.002 131 R CB 0.912 31.165 30.300 -0.079 0.000 1.428 131 R HN 0.453 nan 8.270 nan 0.000 0.603 132 S N -1.111 114.427 115.700 -0.271 0.000 2.638 132 S HA 0.589 5.059 4.470 -0.001 0.000 0.302 132 S C -1.155 173.255 174.600 -0.317 0.000 1.096 132 S CA -0.865 57.224 58.200 -0.185 0.000 0.953 132 S CB 1.436 64.614 63.200 -0.036 0.000 1.107 132 S HN 0.156 nan 8.310 nan 0.000 0.503 133 W N 0.026 121.369 121.300 0.071 0.000 2.781 133 W HA 0.599 5.259 4.660 -0.000 0.000 0.345 133 W C -0.401 176.144 176.519 0.043 0.000 1.085 133 W CA -0.579 56.816 57.345 0.083 0.000 1.198 133 W CB 1.982 31.497 29.460 0.092 0.000 1.423 133 W HN 0.500 nan 8.180 nan 0.000 0.532 134 T N 2.310 117.053 114.554 0.314 0.000 2.794 134 T HA 0.729 5.079 4.350 -0.001 0.000 0.280 134 T C -0.673 174.083 174.700 0.094 0.000 0.987 134 T CA -0.395 61.805 62.100 0.166 0.000 0.993 134 T CB 0.947 69.905 68.868 0.150 0.000 0.939 134 T HN 0.496 nan 8.240 nan 0.000 0.449 135 A N 1.575 124.394 122.820 -0.001 0.000 2.427 135 A HA 0.786 5.105 4.320 -0.001 0.000 0.298 135 A C 0.636 178.165 177.584 -0.093 0.000 1.036 135 A CA -0.538 51.419 52.037 -0.134 0.000 0.701 135 A CB 1.217 20.065 19.000 -0.253 0.000 1.250 135 A HN 0.874 nan 8.150 nan 0.000 0.412 136 A N 1.645 124.410 122.820 -0.091 0.000 2.014 136 A HA 0.426 4.745 4.320 -0.001 0.000 0.210 136 A C 0.660 178.224 177.584 -0.033 0.000 1.188 136 A CA 1.450 53.470 52.037 -0.029 0.000 0.731 136 A CB -0.089 18.921 19.000 0.017 0.000 0.858 136 A HN 0.898 nan 8.150 nan 0.000 0.464 137 D N -3.099 117.262 120.400 -0.065 0.000 2.497 137 D HA 0.422 5.061 4.640 -0.001 0.000 0.243 137 D C 0.514 176.734 176.300 -0.134 0.000 1.039 137 D CA -0.756 53.222 54.000 -0.036 0.000 1.052 137 D CB 0.540 41.394 40.800 0.089 0.000 1.344 137 D HN -0.149 nan 8.370 nan 0.000 0.553 138 M N 0.570 120.096 119.600 -0.123 0.000 2.213 138 M HA 0.097 4.576 4.480 -0.001 0.000 0.263 138 M C 1.879 177.975 176.300 -0.340 0.000 1.062 138 M CA 1.769 56.952 55.300 -0.196 0.000 1.105 138 M CB -0.930 31.580 32.600 -0.149 0.000 1.385 138 M HN 0.667 nan 8.290 nan 0.000 0.417 139 A N -0.626 121.977 122.820 -0.362 0.000 1.877 139 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 139 A C 2.333 179.601 177.584 -0.528 0.000 1.186 139 A CA 1.996 53.690 52.037 -0.572 0.000 0.620 139 A CB -1.239 17.416 19.000 -0.576 0.000 0.822 139 A HN 0.501 nan 8.150 nan 0.000 0.443 140 A N -0.951 121.577 122.820 -0.486 0.000 1.930 140 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 140 A C 2.106 179.292 177.584 -0.664 0.000 1.175 140 A CA 1.644 53.172 52.037 -0.848 0.000 0.627 140 A CB -0.526 17.940 19.000 -0.890 0.000 0.815 140 A HN 0.643 nan 8.150 nan 0.000 0.443 141 Q N -0.858 118.621 119.800 -0.536 0.000 2.124 141 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 141 Q C 2.137 177.582 176.000 -0.925 0.000 0.977 141 Q CA 1.932 57.366 55.803 -0.614 0.000 0.850 141 Q CB -0.315 28.180 28.738 -0.404 0.000 0.901 141 Q HN 0.695 nan 8.270 nan 0.000 0.429 142 T N 0.048 114.173 114.554 -0.714 0.000 2.746 142 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 142 T C 1.880 176.238 174.700 -0.569 0.000 1.039 142 T CA 1.688 63.413 62.100 -0.624 0.000 1.142 142 T CB -0.410 68.047 68.868 -0.686 0.000 0.866 142 T HN 0.319 nan 8.240 nan 0.000 0.444 143 T N 1.531 115.715 114.554 -0.616 0.000 2.788 143 T HA -0.073 4.277 4.350 -0.001 0.000 0.268 143 T C 1.952 176.110 174.700 -0.904 0.000 1.044 143 T CA 1.179 62.835 62.100 -0.739 0.000 1.139 143 T CB -0.155 68.216 68.868 -0.829 0.000 0.867 143 T HN 0.398 nan 8.240 nan 0.000 0.454 144 K N 0.003 119.935 120.400 -0.781 0.000 2.057 144 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 144 K C 2.234 178.666 176.600 -0.280 0.000 1.049 144 K CA 1.354 57.290 56.287 -0.584 0.000 0.931 144 K CB -0.089 32.158 32.500 -0.421 0.000 0.714 144 K HN 0.395 nan 8.250 nan 0.000 0.440 145 H N 0.606 119.540 119.070 -0.227 0.000 2.353 145 H HA -0.081 4.475 4.556 -0.001 0.000 0.300 145 H C 1.970 177.230 175.328 -0.114 0.000 1.090 145 H CA 1.170 57.135 56.048 -0.139 0.000 1.327 145 H CB -0.170 29.513 29.762 -0.131 0.000 1.383 145 H HN 0.210 nan 8.280 nan 0.000 0.508 146 K N -0.097 120.274 120.400 -0.048 0.000 2.009 146 K HA -0.168 4.151 4.320 -0.001 0.000 0.210 146 K C 2.003 178.670 176.600 0.111 0.000 1.049 146 K CA 1.346 57.631 56.287 -0.003 0.000 0.929 146 K CB -0.092 32.370 32.500 -0.064 0.000 0.714 146 K HN 0.215 nan 8.250 nan 0.000 0.440 147 W N 1.575 122.732 121.300 -0.238 0.000 2.402 147 W HA -0.072 4.588 4.660 -0.001 0.000 0.286 147 W C 1.849 178.282 176.519 -0.143 0.000 1.221 147 W CA 0.620 57.798 57.345 -0.279 0.000 1.257 147 W CB -0.613 28.466 29.460 -0.636 0.000 1.120 147 W HN 0.277 nan 8.180 nan 0.000 0.551 148 E N -0.157 120.102 120.200 0.098 0.000 2.047 148 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 148 E C 2.363 178.879 176.600 -0.140 0.000 0.987 148 E CA 1.445 57.872 56.400 0.045 0.000 0.799 148 E CB -0.464 29.284 29.700 0.080 0.000 0.752 148 E HN 0.092 nan 8.360 nan 0.000 0.449 149 A N 1.146 123.925 122.820 -0.067 0.000 1.972 149 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 149 A C 2.193 179.750 177.584 -0.044 0.000 1.169 149 A CA 1.598 53.590 52.037 -0.075 0.000 0.635 149 A CB -0.359 18.639 19.000 -0.005 0.000 0.810 149 A HN 0.267 nan 8.150 nan 0.000 0.446 150 A N -2.180 120.637 122.820 -0.005 0.000 2.275 150 A HA 0.254 4.573 4.320 -0.001 0.000 0.212 150 A C 0.565 178.218 177.584 0.115 0.000 1.201 150 A CA 0.280 52.353 52.037 0.061 0.000 0.843 150 A CB -0.564 18.454 19.000 0.030 0.000 0.873 150 A HN 0.588 nan 8.150 nan 0.000 0.492 151 H N -1.477 117.626 119.070 0.055 0.000 2.756 151 H HA -0.139 4.416 4.556 -0.001 0.000 0.315 151 H C 1.143 176.492 175.328 0.034 0.000 1.210 151 H CA 0.559 56.640 56.048 0.055 0.000 1.150 151 H CB -1.886 27.888 29.762 0.020 0.000 1.463 151 H HN 0.304 nan 8.280 nan 0.000 0.427 152 V N -0.078 119.888 119.914 0.087 0.000 2.307 152 V HA -0.257 3.863 4.120 -0.001 0.000 0.245 152 V C 2.654 178.806 176.094 0.097 0.000 1.045 152 V CA 2.093 64.389 62.300 -0.005 0.000 1.024 152 V CB -0.646 31.027 31.823 -0.251 0.000 0.651 152 V HN 0.693 nan 8.190 nan 0.000 0.449 153 A N 0.090 123.074 122.820 0.274 0.000 1.917 153 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 153 A C 2.105 179.678 177.584 -0.017 0.000 1.182 153 A CA 2.203 54.272 52.037 0.054 0.000 0.633 153 A CB -0.543 18.389 19.000 -0.112 0.000 0.819 153 A HN 0.565 nan 8.150 nan 0.000 0.448 154 E N -0.592 119.633 120.200 0.042 0.000 2.110 154 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 154 E C 2.152 178.750 176.600 -0.004 0.000 0.988 154 E CA 1.398 57.812 56.400 0.023 0.000 0.804 154 E CB -0.254 29.489 29.700 0.070 0.000 0.745 154 E HN 0.785 nan 8.360 nan 0.000 0.458 155 Q N -0.218 119.577 119.800 -0.008 0.000 2.079 155 Q HA -0.139 4.200 4.340 -0.001 0.000 0.200 155 Q C 1.778 177.754 176.000 -0.039 0.000 0.974 155 Q CA 0.772 56.553 55.803 -0.036 0.000 0.840 155 Q CB 0.015 28.710 28.738 -0.071 0.000 0.898 155 Q HN 0.206 nan 8.270 nan 0.000 0.430 156 L N 0.926 122.106 121.223 -0.071 0.000 2.083 156 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 156 L C 2.411 179.298 176.870 0.028 0.000 1.083 156 L CA 1.708 56.516 54.840 -0.054 0.000 0.752 156 L CB -0.776 41.207 42.059 -0.126 0.000 0.899 156 L HN 0.196 nan 8.230 nan 0.000 0.433 157 R N -0.856 119.629 120.500 -0.024 0.000 2.075 157 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 157 R C 2.166 178.428 176.300 -0.063 0.000 1.126 157 R CA 1.313 57.382 56.100 -0.052 0.000 0.963 157 R CB -0.156 30.099 30.300 -0.076 0.000 0.858 157 R HN 0.348 nan 8.270 nan 0.000 0.435 158 A N -0.010 122.793 122.820 -0.028 0.000 1.933 158 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 158 A C 1.967 179.567 177.584 0.026 0.000 1.175 158 A CA 1.321 53.345 52.037 -0.021 0.000 0.628 158 A CB -0.756 18.243 19.000 -0.001 0.000 0.814 158 A HN 0.625 nan 8.150 nan 0.000 0.444 159 Y N 0.427 120.704 120.300 -0.038 0.000 2.153 159 Y HA -0.081 4.468 4.550 -0.000 0.000 0.289 159 Y C 1.921 177.856 175.900 0.057 0.000 1.127 159 Y CA 1.885 59.989 58.100 0.007 0.000 1.131 159 Y CB -0.324 38.122 38.460 -0.024 0.000 0.995 159 Y HN 0.182 nan 8.280 nan 0.000 0.505 160 L N 0.056 121.313 121.223 0.057 0.000 2.141 160 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 160 L C 2.136 179.015 176.870 0.016 0.000 1.094 160 L CA 1.680 56.568 54.840 0.080 0.000 0.763 160 L CB -0.440 41.785 42.059 0.276 0.000 0.908 160 L HN 0.274 nan 8.230 nan 0.000 0.437 161 E N -0.535 119.508 120.200 -0.261 0.000 2.318 161 E HA 0.002 4.351 4.350 -0.001 0.000 0.193 161 E C 1.750 178.194 176.600 -0.260 0.000 0.998 161 E CA 0.517 56.552 56.400 -0.608 0.000 0.859 161 E CB 0.227 29.468 29.700 -0.765 0.000 0.812 161 E HN 0.516 nan 8.360 nan 0.000 0.492 162 G N 0.275 108.981 108.800 -0.157 0.000 2.529 162 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.220 162 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.220 162 G C 1.349 176.218 174.900 -0.051 0.000 1.976 162 G CA 0.484 45.535 45.100 -0.082 0.000 0.789 162 G HN 0.049 nan 8.290 nan 0.000 0.695 163 T N 0.670 115.205 114.554 -0.032 0.000 2.620 163 T HA -0.318 4.031 4.350 -0.001 0.000 0.267 163 T C 2.298 176.997 174.700 -0.002 0.000 1.044 163 T CA 1.738 63.878 62.100 0.066 0.000 1.161 163 T CB -0.920 68.003 68.868 0.093 0.000 0.862 163 T HN 0.388 nan 8.240 nan 0.000 0.438 164 c N 1.089 119.469 118.600 -0.367 0.000 2.393 164 c HA -0.098 4.472 4.570 -0.001 0.000 0.276 164 c C 2.822 176.929 174.090 0.029 0.000 1.215 164 c CA 0.986 57.172 56.329 -0.238 0.000 1.743 164 c CB -1.292 41.043 42.510 -0.291 0.000 2.044 164 c HN 0.439 nan 8.230 nan 0.000 0.464 165 V N 0.562 120.499 119.914 0.038 0.000 2.358 165 V HA -0.178 3.941 4.120 -0.001 0.000 0.246 165 V C 2.381 178.469 176.094 -0.009 0.000 1.047 165 V CA 2.336 64.672 62.300 0.059 0.000 1.035 165 V CB -0.830 31.071 31.823 0.131 0.000 0.658 165 V HN 0.602 nan 8.190 nan 0.000 0.452 166 E N -0.989 119.201 120.200 -0.017 0.000 2.058 166 E HA -0.277 4.072 4.350 -0.001 0.000 0.194 166 E C 2.015 178.460 176.600 -0.259 0.000 0.997 166 E CA 2.083 58.409 56.400 -0.123 0.000 0.801 166 E CB -0.227 29.396 29.700 -0.128 0.000 0.746 166 E HN 0.722 nan 8.360 nan 0.000 0.450 167 W N 0.326 121.495 121.300 -0.217 0.000 2.436 167 W HA -0.045 4.615 4.660 -0.000 0.000 0.284 167 W C 2.065 178.217 176.519 -0.612 0.000 1.225 167 W CA -0.002 57.077 57.345 -0.443 0.000 1.271 167 W CB -0.271 28.970 29.460 -0.366 0.000 1.114 167 W HN 0.131 nan 8.180 nan 0.000 0.559 168 L N 1.145 122.302 121.223 -0.111 0.000 2.012 168 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 168 L C 2.283 178.971 176.870 -0.304 0.000 1.073 168 L CA 1.924 56.699 54.840 -0.107 0.000 0.748 168 L CB -0.906 41.119 42.059 -0.056 0.000 0.891 168 L HN -0.070 nan 8.230 nan 0.000 0.431 169 R N -0.833 119.459 120.500 -0.346 0.000 2.073 169 R HA -0.189 4.151 4.340 -0.001 0.000 0.234 169 R C 2.455 178.569 176.300 -0.311 0.000 1.134 169 R CA 1.771 57.615 56.100 -0.427 0.000 0.952 169 R CB -0.448 29.750 30.300 -0.171 0.000 0.850 169 R HN 0.397 nan 8.270 nan 0.000 0.433 170 R N -0.080 120.236 120.500 -0.307 0.000 2.081 170 R HA -0.181 4.159 4.340 -0.001 0.000 0.235 170 R C 1.755 177.994 176.300 -0.103 0.000 1.131 170 R CA 1.544 57.485 56.100 -0.266 0.000 0.960 170 R CB -0.267 29.736 30.300 -0.495 0.000 0.856 170 R HN 0.186 nan 8.270 nan 0.000 0.436 171 Y N 1.059 121.271 120.300 -0.146 0.000 2.181 171 Y HA -0.149 4.400 4.550 -0.001 0.000 0.288 171 Y C 2.194 177.802 175.900 -0.488 0.000 1.146 171 Y CA 0.856 58.828 58.100 -0.213 0.000 1.164 171 Y CB -0.695 37.655 38.460 -0.183 0.000 0.982 171 Y HN 0.053 nan 8.280 nan 0.000 0.515 172 L N -0.314 120.701 121.223 -0.346 0.000 2.012 172 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 172 L C 2.261 178.986 176.870 -0.241 0.000 1.073 172 L CA 1.650 56.211 54.840 -0.465 0.000 0.748 172 L CB -0.564 40.983 42.059 -0.852 0.000 0.891 172 L HN 0.214 nan 8.230 nan 0.000 0.431 173 E N 0.175 120.309 120.200 -0.111 0.000 2.031 173 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 173 E C 1.943 178.516 176.600 -0.044 0.000 0.994 173 E CA 1.595 57.999 56.400 0.007 0.000 0.800 173 E CB -0.184 29.539 29.700 0.038 0.000 0.752 173 E HN 0.518 nan 8.360 nan 0.000 0.447 174 N N -0.207 118.466 118.700 -0.046 0.000 2.120 174 N HA -0.096 4.644 4.740 -0.001 0.000 0.188 174 N C 1.433 176.919 175.510 -0.040 0.000 1.024 174 N CA 0.851 53.911 53.050 0.018 0.000 0.852 174 N CB -0.027 38.548 38.487 0.146 0.000 1.003 174 N HN 0.095 nan 8.380 nan 0.000 0.424 175 G N 0.843 109.443 108.800 -0.335 0.000 3.518 175 G HA2 0.014 3.973 3.960 -0.001 0.000 0.273 175 G HA3 0.014 3.973 3.960 -0.001 0.000 0.273 175 G C 0.968 175.610 174.900 -0.430 0.000 1.199 175 G CA -0.345 44.395 45.100 -0.601 0.000 0.899 175 G HN 0.060 nan 8.290 nan 0.000 0.533 176 K N 1.693 121.963 120.400 -0.216 0.000 2.066 176 K HA -0.233 4.086 4.320 -0.001 0.000 0.221 176 K C 2.519 179.060 176.600 -0.098 0.000 1.056 176 K CA 2.121 58.339 56.287 -0.116 0.000 0.950 176 K CB -0.000 32.477 32.500 -0.038 0.000 0.726 176 K HN 0.515 nan 8.250 nan 0.000 0.456 177 E N -0.317 119.839 120.200 -0.074 0.000 2.118 177 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 177 E C 1.912 178.470 176.600 -0.070 0.000 0.992 177 E CA 1.769 58.143 56.400 -0.043 0.000 0.804 177 E CB -0.922 28.770 29.700 -0.015 0.000 0.741 177 E HN 0.291 nan 8.360 nan 0.000 0.458 178 T N 1.695 116.171 114.554 -0.130 0.000 2.735 178 T HA 0.114 4.464 4.350 -0.001 0.000 0.256 178 T C 2.142 176.714 174.700 -0.214 0.000 1.042 178 T CA 1.117 63.118 62.100 -0.166 0.000 1.147 178 T CB -0.194 68.588 68.868 -0.143 0.000 0.865 178 T HN 0.070 nan 8.240 nan 0.000 0.421 179 L N 0.569 121.633 121.223 -0.265 0.000 2.209 179 L HA 0.109 4.448 4.340 -0.001 0.000 0.207 179 L C 2.264 179.146 176.870 0.019 0.000 1.094 179 L CA 0.991 55.734 54.840 -0.161 0.000 0.790 179 L CB -0.363 41.452 42.059 -0.406 0.000 0.932 179 L HN 0.233 nan 8.230 nan 0.000 0.447 180 Q N 0.682 120.476 119.800 -0.010 0.000 2.247 180 Q HA 0.060 4.400 4.340 -0.001 0.000 0.205 180 Q C 0.254 176.337 176.000 0.138 0.000 0.896 180 Q CA -0.182 55.682 55.803 0.102 0.000 0.950 180 Q CB 0.318 29.106 28.738 0.084 0.000 1.054 180 Q HN 0.453 nan 8.270 nan 0.000 0.482 181 R N 0.187 120.767 120.500 0.133 0.000 2.532 181 R HA 0.455 4.795 4.340 -0.001 0.000 0.272 181 R C -0.435 176.029 176.300 0.273 0.000 1.032 181 R CA -0.321 55.868 56.100 0.149 0.000 1.089 181 R CB 0.875 31.221 30.300 0.077 0.000 1.098 181 R HN -0.162 nan 8.270 nan 0.000 0.526 182 T N -0.943 113.758 114.554 0.246 0.000 2.848 182 T HA 0.300 4.650 4.350 -0.001 0.000 0.285 182 T C -1.085 173.789 174.700 0.290 0.000 0.995 182 T CA -1.055 61.236 62.100 0.319 0.000 0.970 182 T CB 1.614 70.633 68.868 0.251 0.000 0.976 182 T HN 0.525 nan 8.240 nan 0.000 0.441 183 D N 2.720 123.336 120.400 0.360 0.000 2.427 183 D HA 0.514 5.154 4.640 -0.001 0.000 0.226 183 D C 0.409 176.846 176.300 0.230 0.000 1.076 183 D CA -0.193 53.964 54.000 0.260 0.000 0.849 183 D CB 1.413 42.365 40.800 0.255 0.000 1.052 183 D HN 0.937 nan 8.370 nan 0.000 0.515 184 A N 4.258 127.177 122.820 0.164 0.000 2.531 184 A HA 0.322 4.642 4.320 -0.001 0.000 0.236 184 A C -2.015 175.587 177.584 0.030 0.000 1.062 184 A CA -0.781 51.304 52.037 0.080 0.000 0.760 184 A CB -0.217 18.838 19.000 0.090 0.000 0.995 184 A HN 0.309 nan 8.150 nan 0.000 0.501 185 P HA 0.156 nan 4.420 nan 0.000 0.268 185 P C -0.805 176.551 177.300 0.092 0.000 1.204 185 P CA 0.057 63.183 63.100 0.044 0.000 0.768 185 P CB 0.420 32.036 31.700 -0.141 0.000 0.842 186 K N 1.648 122.142 120.400 0.158 0.000 2.276 186 K HA 0.349 4.668 4.320 -0.001 0.000 0.285 186 K C 0.564 177.275 176.600 0.185 0.000 1.062 186 K CA -0.227 56.143 56.287 0.140 0.000 0.918 186 K CB 0.411 32.990 32.500 0.132 0.000 1.055 186 K HN 0.494 nan 8.250 nan 0.000 0.477 187 T N 0.501 115.147 114.554 0.152 0.000 2.918 187 T HA 0.510 4.859 4.350 -0.001 0.000 0.286 187 T C -0.527 174.319 174.700 0.243 0.000 1.026 187 T CA -0.884 61.321 62.100 0.175 0.000 1.031 187 T CB 1.313 70.228 68.868 0.078 0.000 1.046 187 T HN 0.790 nan 8.240 nan 0.000 0.479 188 H N 0.413 119.589 119.070 0.176 0.000 3.003 188 H HA 0.543 5.099 4.556 -0.001 0.000 0.327 188 H C -2.098 173.409 175.328 0.298 0.000 1.353 188 H CA -1.272 54.878 56.048 0.170 0.000 1.142 188 H CB 1.320 31.141 29.762 0.099 0.000 1.864 188 H HN 0.672 nan 8.280 nan 0.000 0.529 189 M N 1.762 121.565 119.600 0.338 0.000 2.530 189 M HA 0.393 4.872 4.480 -0.001 0.000 0.307 189 M C -0.596 176.019 176.300 0.526 0.000 1.161 189 M CA -0.684 54.856 55.300 0.401 0.000 0.903 189 M CB 2.655 35.574 32.600 0.532 0.000 1.711 189 M HN 0.838 nan 8.290 nan 0.000 0.451 190 T N -2.272 112.485 114.554 0.338 0.000 2.924 190 T HA 0.523 4.873 4.350 -0.001 0.000 0.291 190 T C -1.108 173.426 174.700 -0.277 0.000 1.045 190 T CA -0.730 61.461 62.100 0.151 0.000 1.015 190 T CB 1.795 70.699 68.868 0.060 0.000 1.103 190 T HN 0.719 nan 8.240 nan 0.000 0.496 191 H N 1.177 119.902 119.070 -0.576 0.000 2.744 191 H HA 0.364 4.920 4.556 -0.001 0.000 0.339 191 H C -1.385 173.660 175.328 -0.471 0.000 1.004 191 H CA -0.440 55.145 56.048 -0.772 0.000 1.257 191 H CB 0.970 30.002 29.762 -1.217 0.000 1.552 191 H HN 0.914 nan 8.280 nan 0.000 0.522 192 H N 2.727 121.559 119.070 -0.396 0.000 2.727 192 H HA 0.432 4.988 4.556 -0.001 0.000 0.330 192 H C -0.245 174.921 175.328 -0.271 0.000 0.986 192 H CA -0.814 55.108 56.048 -0.211 0.000 1.251 192 H CB 1.556 31.224 29.762 -0.157 0.000 1.493 192 H HN 0.701 nan 8.280 nan 0.000 0.515 193 A N 2.774 125.577 122.820 -0.028 0.000 2.522 193 A HA 0.166 4.486 4.320 -0.001 0.000 0.256 193 A C 1.465 179.012 177.584 -0.061 0.000 1.086 193 A CA 0.030 52.030 52.037 -0.062 0.000 0.763 193 A CB -0.171 18.837 19.000 0.013 0.000 1.024 193 A HN 0.739 nan 8.150 nan 0.000 0.502 194 V N 1.318 121.170 119.914 -0.103 0.000 2.575 194 V HA 0.205 4.324 4.120 -0.001 0.000 0.242 194 V C 0.981 177.047 176.094 -0.047 0.000 1.045 194 V CA 1.645 63.897 62.300 -0.080 0.000 1.065 194 V CB -0.988 30.770 31.823 -0.109 0.000 0.717 194 V HN 1.233 nan 8.190 nan 0.000 0.467 195 S N -0.452 115.221 115.700 -0.045 0.000 2.998 195 S HA 0.451 4.921 4.470 -0.001 0.000 0.321 195 S C -0.042 174.584 174.600 0.043 0.000 1.171 195 S CA 0.220 58.433 58.200 0.022 0.000 0.882 195 S CB 1.315 64.567 63.200 0.086 0.000 1.301 195 S HN 0.176 nan 8.310 nan 0.000 0.629 196 D N 0.226 120.698 120.400 0.121 0.000 2.350 196 D HA 0.176 4.816 4.640 -0.001 0.000 0.213 196 D C 0.853 177.243 176.300 0.150 0.000 1.031 196 D CA 0.722 54.784 54.000 0.103 0.000 0.861 196 D CB 0.004 40.851 40.800 0.078 0.000 0.926 196 D HN 0.674 nan 8.370 nan 0.000 0.520 197 H N -0.704 118.354 119.070 -0.021 0.000 2.662 197 H HA 0.309 4.865 4.556 -0.001 0.000 0.268 197 H C -0.455 174.851 175.328 -0.036 0.000 1.152 197 H CA -0.288 55.748 56.048 -0.020 0.000 1.072 197 H CB -0.083 29.671 29.762 -0.014 0.000 1.660 197 H HN 0.199 nan 8.280 nan 0.000 0.584 198 E N 0.062 120.072 120.200 -0.316 0.000 2.409 198 E HA 0.695 5.045 4.350 -0.001 0.000 0.280 198 E C -1.862 174.576 176.600 -0.270 0.000 1.079 198 E CA -1.237 54.962 56.400 -0.335 0.000 0.840 198 E CB 1.532 30.958 29.700 -0.456 0.000 1.309 198 E HN 0.203 nan 8.360 nan 0.000 0.447 199 A N 0.845 123.467 122.820 -0.331 0.000 2.572 199 A HA 0.658 4.978 4.320 -0.001 0.000 0.295 199 A C -0.959 176.308 177.584 -0.528 0.000 1.072 199 A CA -0.700 51.074 52.037 -0.438 0.000 0.691 199 A CB 2.160 20.802 19.000 -0.596 0.000 1.291 199 A HN 0.434 nan 8.150 nan 0.000 0.404 200 T N 1.791 116.033 114.554 -0.520 0.000 2.771 200 T HA 0.501 4.851 4.350 -0.001 0.000 0.291 200 T C -0.676 173.633 174.700 -0.651 0.000 0.954 200 T CA 0.158 61.964 62.100 -0.490 0.000 1.045 200 T CB -0.050 68.637 68.868 -0.302 0.000 0.917 200 T HN 0.333 nan 8.240 nan 0.000 0.484 201 L N 4.096 124.935 121.223 -0.640 0.000 2.287 201 L HA 0.522 4.862 4.340 -0.001 0.000 0.287 201 L C 0.351 177.044 176.870 -0.294 0.000 1.022 201 L CA -0.197 54.312 54.840 -0.552 0.000 0.814 201 L CB 1.194 42.839 42.059 -0.690 0.000 1.217 201 L HN 0.451 nan 8.230 nan 0.000 0.420 202 R N 2.288 122.716 120.500 -0.119 0.000 2.445 202 R HA 0.548 4.887 4.340 -0.001 0.000 0.308 202 R C -1.215 175.219 176.300 0.224 0.000 0.961 202 R CA -0.403 55.692 56.100 -0.009 0.000 0.862 202 R CB 1.299 31.415 30.300 -0.305 0.000 1.144 202 R HN 0.703 nan 8.270 nan 0.000 0.447 203 c N 6.479 125.240 118.600 0.267 0.000 2.281 203 c HA 0.551 5.120 4.570 -0.001 0.000 0.325 203 c C -1.083 172.980 174.090 -0.046 0.000 1.282 203 c CA -0.662 55.709 56.329 0.069 0.000 1.640 203 c CB -0.557 41.773 42.510 -0.300 0.000 2.288 203 c HN 0.866 nan 8.230 nan 0.000 0.507 204 W N 4.079 125.316 121.300 -0.105 0.000 2.551 204 W HA 0.639 5.299 4.660 -0.001 0.000 0.330 204 W C -0.061 176.470 176.519 0.020 0.000 1.063 204 W CA -0.397 56.918 57.345 -0.049 0.000 1.222 204 W CB 1.512 30.782 29.460 -0.316 0.000 1.349 204 W HN 0.885 nan 8.180 nan 0.000 0.536 205 A N 4.082 127.139 122.820 0.395 0.000 2.357 205 A HA 0.865 5.185 4.320 -0.001 0.000 0.295 205 A C -1.473 176.469 177.584 0.595 0.000 1.121 205 A CA -0.548 51.699 52.037 0.350 0.000 0.742 205 A CB 0.551 19.613 19.000 0.103 0.000 1.181 205 A HN 0.676 nan 8.150 nan 0.000 0.454 206 L N 1.075 122.593 121.223 0.492 0.000 2.350 206 L HA 0.660 4.999 4.340 -0.001 0.000 0.260 206 L C 0.995 178.031 176.870 0.277 0.000 1.015 206 L CA -0.809 54.256 54.840 0.376 0.000 0.821 206 L CB 2.029 44.252 42.059 0.273 0.000 1.370 206 L HN 0.881 nan 8.230 nan 0.000 0.416 207 S N 1.049 116.806 115.700 0.096 0.000 3.641 207 S HA -0.205 4.265 4.470 -0.001 0.000 0.346 207 S C -0.302 174.378 174.600 0.133 0.000 1.074 207 S CA 0.746 58.980 58.200 0.057 0.000 1.026 207 S CB -1.196 62.054 63.200 0.084 0.000 0.908 207 S HN 0.484 nan 8.310 nan 0.000 0.479 208 F N -0.439 119.586 119.950 0.125 0.000 2.440 208 F HA 0.841 5.367 4.527 -0.001 0.000 0.328 208 F C -0.536 175.463 175.800 0.333 0.000 1.070 208 F CA -1.459 56.589 58.000 0.081 0.000 1.011 208 F CB 0.634 39.506 39.000 -0.214 0.000 1.226 208 F HN 0.132 nan 8.300 nan 0.000 0.491 209 Y N 2.358 122.933 120.300 0.459 0.000 2.436 209 Y HA 0.478 5.027 4.550 -0.001 0.000 0.327 209 Y C -2.989 173.189 175.900 0.462 0.000 1.138 209 Y CA -2.306 56.068 58.100 0.456 0.000 1.042 209 Y CB 2.231 40.880 38.460 0.315 0.000 1.302 209 Y HN 0.515 nan 8.280 nan 0.000 0.439 210 P HA 0.265 nan 4.420 nan 0.000 0.279 210 P C 0.028 177.267 177.300 -0.102 0.000 1.282 210 P CA 0.354 63.029 63.100 -0.708 0.000 0.788 210 P CB 0.966 32.285 31.700 -0.635 0.000 1.139 211 A N -0.729 121.814 122.820 -0.463 0.000 1.940 211 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 211 A C 1.173 178.740 177.584 -0.028 0.000 1.176 211 A CA 1.160 52.927 52.037 -0.450 0.000 0.631 211 A CB -1.326 17.030 19.000 -1.073 0.000 0.814 211 A HN 0.684 nan 8.150 nan 0.000 0.446 212 E N -0.570 119.555 120.200 -0.126 0.000 2.452 212 E HA 0.375 4.724 4.350 -0.001 0.000 0.261 212 E C -0.603 175.953 176.600 -0.073 0.000 0.987 212 E CA 0.219 56.552 56.400 -0.113 0.000 0.926 212 E CB 0.182 29.782 29.700 -0.167 0.000 0.934 212 E HN 0.449 nan 8.360 nan 0.000 0.452 213 I N 2.287 122.811 120.570 -0.077 0.000 2.897 213 I HA 0.214 4.384 4.170 -0.001 0.000 0.299 213 I C -1.542 174.516 176.117 -0.099 0.000 1.527 213 I CA -0.361 60.881 61.300 -0.097 0.000 0.979 213 I CB 2.409 40.246 38.000 -0.271 0.000 1.360 213 I HN 0.454 nan 8.210 nan 0.000 0.495 214 T N 6.295 120.793 114.554 -0.094 0.000 2.841 214 T HA 0.623 4.973 4.350 -0.001 0.000 0.285 214 T C -1.235 173.418 174.700 -0.078 0.000 0.991 214 T CA -0.320 61.735 62.100 -0.074 0.000 0.966 214 T CB 1.471 70.304 68.868 -0.058 0.000 0.962 214 T HN 0.371 nan 8.240 nan 0.000 0.438 215 L N 3.325 124.503 121.223 -0.075 0.000 2.406 215 L HA 0.740 5.080 4.340 -0.001 0.000 0.270 215 L C -0.693 176.138 176.870 -0.066 0.000 0.982 215 L CA 0.210 54.996 54.840 -0.090 0.000 0.843 215 L CB 1.811 43.811 42.059 -0.098 0.000 1.225 215 L HN 0.671 nan 8.230 nan 0.000 0.412 216 T N 2.786 117.300 114.554 -0.067 0.000 2.896 216 T HA 0.543 4.892 4.350 -0.001 0.000 0.297 216 T C -1.637 173.063 174.700 -0.000 0.000 1.108 216 T CA -0.266 61.837 62.100 0.005 0.000 1.004 216 T CB 1.131 70.011 68.868 0.019 0.000 1.159 216 T HN 0.482 nan 8.240 nan 0.000 0.499 217 W N 1.332 122.713 121.300 0.135 0.000 2.627 217 W HA 0.664 5.324 4.660 -0.000 0.000 0.339 217 W C 0.020 176.645 176.519 0.176 0.000 1.058 217 W CA -0.503 56.960 57.345 0.197 0.000 1.223 217 W CB 1.481 31.050 29.460 0.183 0.000 1.389 217 W HN 0.432 nan 8.180 nan 0.000 0.541 218 Q N 1.709 121.815 119.800 0.510 0.000 2.423 218 Q HA 0.507 4.847 4.340 -0.001 0.000 0.278 218 Q C -1.028 175.064 176.000 0.153 0.000 1.097 218 Q CA -1.349 54.608 55.803 0.257 0.000 0.809 218 Q CB 3.140 31.974 28.738 0.160 0.000 1.391 218 Q HN 0.373 nan 8.270 nan 0.000 0.428 219 R N 1.482 121.937 120.500 -0.076 0.000 2.409 219 R HA 0.204 4.544 4.340 -0.001 0.000 0.313 219 R C -1.107 175.084 176.300 -0.181 0.000 0.953 219 R CA -0.133 55.741 56.100 -0.377 0.000 0.849 219 R CB 0.596 30.506 30.300 -0.649 0.000 1.171 219 R HN 0.657 nan 8.270 nan 0.000 0.458 220 D N 3.477 123.802 120.400 -0.125 0.000 2.870 220 D HA -0.175 4.464 4.640 -0.001 0.000 0.228 220 D C 0.741 177.033 176.300 -0.013 0.000 1.147 220 D CA 1.925 55.895 54.000 -0.051 0.000 0.757 220 D CB -1.120 39.644 40.800 -0.060 0.000 1.091 220 D HN 1.064 nan 8.370 nan 0.000 0.429 221 G N -1.073 107.739 108.800 0.020 0.000 2.168 221 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.263 221 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.263 221 G C -0.041 174.849 174.900 -0.016 0.000 0.977 221 G CA 0.660 45.775 45.100 0.024 0.000 0.659 221 G HN 0.440 nan 8.290 nan 0.000 0.533 222 E N 1.066 121.253 120.200 -0.021 0.000 2.231 222 E HA 0.460 4.810 4.350 -0.001 0.000 0.277 222 E C -0.337 176.256 176.600 -0.011 0.000 0.999 222 E CA -0.811 55.574 56.400 -0.025 0.000 0.827 222 E CB 1.022 30.706 29.700 -0.027 0.000 1.101 222 E HN 0.358 nan 8.360 nan 0.000 0.393 223 D N 1.479 121.872 120.400 -0.012 0.000 2.414 223 D HA 0.005 4.644 4.640 -0.001 0.000 0.242 223 D C 0.475 176.797 176.300 0.037 0.000 1.129 223 D CA 0.446 54.452 54.000 0.010 0.000 0.885 223 D CB 0.682 41.477 40.800 -0.008 0.000 1.198 223 D HN 0.117 nan 8.370 nan 0.000 0.437 224 Q N 1.151 121.000 119.800 0.081 0.000 2.135 224 Q HA 0.059 4.399 4.340 -0.001 0.000 0.231 224 Q C 0.962 177.019 176.000 0.095 0.000 0.817 224 Q CA 0.014 55.878 55.803 0.102 0.000 1.073 224 Q CB 0.718 29.566 28.738 0.183 0.000 1.176 224 Q HN 0.577 nan 8.270 nan 0.000 0.478 225 T N 0.685 115.279 114.554 0.067 0.000 2.594 225 T HA -0.256 4.094 4.350 -0.001 0.000 0.266 225 T C 1.639 176.365 174.700 0.043 0.000 1.070 225 T CA 1.457 63.588 62.100 0.051 0.000 1.166 225 T CB -0.037 68.847 68.868 0.027 0.000 0.862 225 T HN 0.295 nan 8.240 nan 0.000 0.436 226 Q N 0.975 120.795 119.800 0.032 0.000 2.291 226 Q HA -0.052 4.288 4.340 -0.001 0.000 0.205 226 Q C 1.119 177.134 176.000 0.026 0.000 0.970 226 Q CA 0.946 56.763 55.803 0.023 0.000 0.876 226 Q CB -0.119 28.629 28.738 0.017 0.000 0.935 226 Q HN 0.668 nan 8.270 nan 0.000 0.455 227 D N 0.473 120.896 120.400 0.038 0.000 2.402 227 D HA 0.082 4.722 4.640 -0.001 0.000 0.216 227 D C -0.254 176.064 176.300 0.029 0.000 1.128 227 D CA 0.177 54.195 54.000 0.029 0.000 0.833 227 D CB 0.807 41.631 40.800 0.040 0.000 0.971 227 D HN -0.013 nan 8.370 nan 0.000 0.503 228 T N 0.844 115.431 114.554 0.056 0.000 2.797 228 T HA 0.208 4.557 4.350 -0.001 0.000 0.279 228 T C -0.138 174.605 174.700 0.071 0.000 0.991 228 T CA -0.551 61.603 62.100 0.089 0.000 0.979 228 T CB 2.602 71.575 68.868 0.175 0.000 0.943 228 T HN -0.046 nan 8.240 nan 0.000 0.444 229 E N 2.946 123.201 120.200 0.092 0.000 2.167 229 E HA 0.468 4.818 4.350 -0.001 0.000 0.284 229 E C -1.300 175.323 176.600 0.039 0.000 1.016 229 E CA -0.719 55.726 56.400 0.075 0.000 0.817 229 E CB 0.558 30.341 29.700 0.138 0.000 1.080 229 E HN 0.335 nan 8.360 nan 0.000 0.397 230 L N 6.616 127.784 121.223 -0.092 0.000 2.372 230 L HA 0.346 4.686 4.340 -0.001 0.000 0.274 230 L C -0.955 175.705 176.870 -0.350 0.000 0.988 230 L CA -0.855 53.873 54.840 -0.187 0.000 0.833 230 L CB 1.565 43.581 42.059 -0.072 0.000 1.236 230 L HN 0.441 nan 8.230 nan 0.000 0.410 231 V N 1.599 121.124 119.914 -0.648 0.000 2.904 231 V HA 0.494 4.614 4.120 -0.001 0.000 0.305 231 V C 0.296 176.191 176.094 -0.331 0.000 1.067 231 V CA -0.733 61.210 62.300 -0.595 0.000 1.044 231 V CB 1.298 32.577 31.823 -0.907 0.000 1.050 231 V HN 0.941 nan 8.190 nan 0.000 0.475 232 E N 1.767 121.833 120.200 -0.223 0.000 2.384 232 E HA 0.096 4.446 4.350 -0.001 0.000 0.266 232 E C -0.075 176.480 176.600 -0.075 0.000 1.012 232 E CA -0.359 55.968 56.400 -0.122 0.000 0.901 232 E CB 0.540 30.186 29.700 -0.090 0.000 0.967 232 E HN 0.868 nan 8.360 nan 0.000 0.435 233 T N 5.096 119.643 114.554 -0.011 0.000 2.905 233 T HA 0.050 4.400 4.350 -0.001 0.000 0.299 233 T C -0.320 174.451 174.700 0.119 0.000 1.024 233 T CA 0.237 62.394 62.100 0.094 0.000 1.151 233 T CB 0.044 68.983 68.868 0.119 0.000 0.987 233 T HN 0.443 nan 8.240 nan 0.000 0.535 234 R N 3.491 124.090 120.500 0.165 0.000 2.807 234 R HA 0.637 4.977 4.340 -0.001 0.000 0.276 234 R C -3.110 173.284 176.300 0.157 0.000 0.979 234 R CA -2.478 53.708 56.100 0.144 0.000 0.928 234 R CB 0.368 30.713 30.300 0.075 0.000 1.191 234 R HN 0.248 nan 8.270 nan 0.000 0.471 235 P HA 0.099 nan 4.420 nan 0.000 0.281 235 P C -0.308 176.883 177.300 -0.182 0.000 1.252 235 P CA -0.350 62.609 63.100 -0.234 0.000 0.778 235 P CB 1.694 33.298 31.700 -0.159 0.000 0.895 236 A N 3.259 125.919 122.820 -0.267 0.000 2.067 236 A HA 0.272 4.592 4.320 -0.001 0.000 0.217 236 A C 1.672 179.183 177.584 -0.122 0.000 1.156 236 A CA 1.452 53.404 52.037 -0.142 0.000 0.683 236 A CB -1.182 17.736 19.000 -0.136 0.000 0.808 236 A HN 0.693 nan 8.150 nan 0.000 0.455 237 G N -0.189 108.511 108.800 -0.167 0.000 2.218 237 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 237 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 237 G C 0.288 175.122 174.900 -0.109 0.000 0.994 237 G CA 0.710 45.742 45.100 -0.113 0.000 0.637 237 G HN 0.798 nan 8.290 nan 0.000 0.505 238 D N -0.242 120.081 120.400 -0.129 0.000 2.462 238 D HA 0.462 5.101 4.640 -0.001 0.000 0.221 238 D C 1.639 177.872 176.300 -0.112 0.000 1.173 238 D CA 0.478 54.419 54.000 -0.098 0.000 0.831 238 D CB -0.162 40.594 40.800 -0.074 0.000 1.001 238 D HN 1.563 nan 8.370 nan 0.000 0.499 239 G N -0.016 108.684 108.800 -0.167 0.000 2.194 239 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.236 239 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.236 239 G C 0.493 175.302 174.900 -0.151 0.000 0.987 239 G CA 0.333 45.353 45.100 -0.134 0.000 0.635 239 G HN 0.814 nan 8.290 nan 0.000 0.520 240 T N -1.572 112.836 114.554 -0.244 0.000 2.937 240 T HA 0.822 5.172 4.350 -0.001 0.000 0.283 240 T C -0.294 174.027 174.700 -0.631 0.000 1.012 240 T CA -0.824 61.147 62.100 -0.214 0.000 0.997 240 T CB 2.286 71.107 68.868 -0.078 0.000 1.136 240 T HN 0.416 nan 8.240 nan 0.000 0.551 241 F N -0.248 119.464 119.950 -0.397 0.000 2.593 241 F HA 0.615 5.141 4.527 -0.001 0.000 0.320 241 F C 0.321 175.536 175.800 -0.975 0.000 1.060 241 F CA -0.925 56.699 58.000 -0.626 0.000 0.940 241 F CB 2.511 41.116 39.000 -0.659 0.000 1.268 241 F HN 0.588 nan 8.300 nan 0.000 0.475 242 Q N 1.197 120.836 119.800 -0.268 0.000 2.451 242 Q HA 0.659 4.999 4.340 -0.001 0.000 0.281 242 Q C -1.400 174.807 176.000 0.345 0.000 1.099 242 Q CA -1.310 54.555 55.803 0.104 0.000 0.806 242 Q CB 3.788 32.666 28.738 0.233 0.000 1.419 242 Q HN 0.543 nan 8.270 nan 0.000 0.427 243 K N 1.123 121.796 120.400 0.455 0.000 2.575 243 K HA 0.519 4.838 4.320 -0.001 0.000 0.279 243 K C -1.989 174.671 176.600 0.100 0.000 0.969 243 K CA -0.628 55.777 56.287 0.197 0.000 0.868 243 K CB 1.950 34.581 32.500 0.219 0.000 1.457 243 K HN 0.762 nan 8.250 nan 0.000 0.426 244 W N 0.628 121.821 121.300 -0.177 0.000 3.118 244 W HA 0.814 5.473 4.660 -0.001 0.000 0.328 244 W C -1.993 174.397 176.519 -0.216 0.000 1.239 244 W CA -1.070 56.041 57.345 -0.389 0.000 1.176 244 W CB 1.302 30.155 29.460 -1.012 0.000 1.433 244 W HN 0.697 nan 8.180 nan 0.000 0.562 245 A N 1.335 124.348 122.820 0.322 0.000 2.422 245 A HA 0.915 5.235 4.320 -0.001 0.000 0.302 245 A C -1.429 176.542 177.584 0.645 0.000 1.041 245 A CA -0.410 51.864 52.037 0.395 0.000 0.708 245 A CB 1.412 20.555 19.000 0.238 0.000 1.257 245 A HN 1.459 nan 8.150 nan 0.000 0.414 246 A N 0.890 124.012 122.820 0.504 0.000 2.539 246 A HA 0.885 5.204 4.320 -0.001 0.000 0.296 246 A C -0.617 176.891 177.584 -0.126 0.000 1.073 246 A CA -0.115 52.024 52.037 0.170 0.000 0.700 246 A CB 1.482 20.505 19.000 0.038 0.000 1.296 246 A HN 2.248 nan 8.150 nan 0.000 0.405 247 V N -1.302 118.308 119.914 -0.506 0.000 3.007 247 V HA 0.829 4.949 4.120 -0.001 0.000 0.311 247 V C -0.644 175.130 176.094 -0.533 0.000 1.120 247 V CA -0.898 61.087 62.300 -0.526 0.000 0.980 247 V CB 1.427 32.792 31.823 -0.762 0.000 1.033 247 V HN 0.764 nan 8.190 nan 0.000 0.429 248 V N 2.913 122.592 119.914 -0.392 0.000 2.364 248 V HA 0.447 4.567 4.120 -0.001 0.000 0.272 248 V C 0.041 175.884 176.094 -0.418 0.000 1.036 248 V CA -0.358 61.719 62.300 -0.370 0.000 0.880 248 V CB 1.298 32.975 31.823 -0.242 0.000 0.991 248 V HN 0.725 nan 8.190 nan 0.000 0.460 249 V N 8.325 127.939 119.914 -0.501 0.000 2.370 249 V HA 0.356 4.476 4.120 -0.001 0.000 0.279 249 V C -2.192 173.747 176.094 -0.258 0.000 1.029 249 V CA -2.026 59.991 62.300 -0.472 0.000 0.870 249 V CB 1.767 33.220 31.823 -0.616 0.000 0.984 249 V HN 0.729 nan 8.190 nan 0.000 0.451 250 P HA 0.111 nan 4.420 nan 0.000 0.269 250 P C -0.072 177.205 177.300 -0.038 0.000 1.209 250 P CA -0.156 62.897 63.100 -0.078 0.000 0.776 250 P CB 0.326 32.025 31.700 -0.002 0.000 0.876 251 S N 1.462 117.147 115.700 -0.026 0.000 2.563 251 S HA 0.282 4.752 4.470 -0.001 0.000 0.294 251 S C 1.366 175.991 174.600 0.041 0.000 1.279 251 S CA 0.281 58.489 58.200 0.014 0.000 1.069 251 S CB -0.888 62.337 63.200 0.041 0.000 0.828 251 S HN 1.026 nan 8.310 nan 0.000 0.497 252 G N 2.770 111.601 108.800 0.052 0.000 2.162 252 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.260 252 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.260 252 G C 0.333 175.284 174.900 0.084 0.000 0.976 252 G CA 0.489 45.628 45.100 0.065 0.000 0.655 252 G HN 0.783 nan 8.290 nan 0.000 0.533 253 Q N -0.724 119.134 119.800 0.096 0.000 2.179 253 Q HA 0.305 4.645 4.340 -0.001 0.000 0.213 253 Q C 1.662 177.801 176.000 0.232 0.000 0.833 253 Q CA 0.149 56.044 55.803 0.154 0.000 0.990 253 Q CB 0.353 29.199 28.738 0.180 0.000 1.132 253 Q HN 0.500 nan 8.270 nan 0.000 0.493 254 E N 1.918 122.222 120.200 0.174 0.000 2.097 254 E HA -0.284 4.065 4.350 -0.001 0.000 0.196 254 E C 1.904 178.696 176.600 0.319 0.000 1.000 254 E CA 1.862 58.387 56.400 0.208 0.000 0.804 254 E CB -0.093 29.733 29.700 0.210 0.000 0.740 254 E HN 0.487 nan 8.360 nan 0.000 0.454 255 Q N 0.534 120.485 119.800 0.253 0.000 2.291 255 Q HA -0.137 4.202 4.340 -0.001 0.000 0.206 255 Q C 1.674 177.787 176.000 0.189 0.000 0.976 255 Q CA 1.143 57.074 55.803 0.213 0.000 0.875 255 Q CB -0.158 28.666 28.738 0.144 0.000 0.927 255 Q HN 0.195 nan 8.270 nan 0.000 0.450 256 R N -0.539 120.068 120.500 0.179 0.000 2.189 256 R HA 0.020 4.360 4.340 -0.001 0.000 0.218 256 R C -0.136 176.161 176.300 -0.006 0.000 1.074 256 R CA 0.473 56.596 56.100 0.039 0.000 0.991 256 R CB 0.044 30.285 30.300 -0.099 0.000 0.883 256 R HN 0.254 nan 8.270 nan 0.000 0.457 257 Y N 0.693 121.086 120.300 0.154 0.000 2.323 257 Y HA 0.197 4.746 4.550 -0.001 0.000 0.331 257 Y C 0.625 176.758 175.900 0.387 0.000 1.092 257 Y CA -0.707 57.545 58.100 0.253 0.000 1.150 257 Y CB 1.596 40.146 38.460 0.149 0.000 1.200 257 Y HN -0.108 nan 8.280 nan 0.000 0.472 258 T N -0.727 114.156 114.554 0.550 0.000 2.863 258 T HA 0.465 4.815 4.350 -0.001 0.000 0.285 258 T C -0.885 173.888 174.700 0.121 0.000 1.009 258 T CA -0.891 61.388 62.100 0.299 0.000 0.989 258 T CB 1.181 70.110 68.868 0.103 0.000 1.004 258 T HN 0.786 nan 8.240 nan 0.000 0.455 259 c N 4.448 122.816 118.600 -0.387 0.000 2.295 259 c HA 0.559 5.128 4.570 -0.001 0.000 0.331 259 c C -0.300 173.440 174.090 -0.583 0.000 1.280 259 c CA -0.421 55.423 56.329 -0.809 0.000 1.746 259 c CB -0.915 40.903 42.510 -1.152 0.000 2.328 259 c HN 0.993 nan 8.230 nan 0.000 0.521 260 H N 4.406 123.306 119.070 -0.283 0.000 2.481 260 H HA 0.553 5.109 4.556 -0.001 0.000 0.333 260 H C -0.754 174.481 175.328 -0.156 0.000 1.066 260 H CA -0.294 55.659 56.048 -0.157 0.000 1.209 260 H CB 1.846 31.553 29.762 -0.090 0.000 1.445 260 H HN 0.537 nan 8.280 nan 0.000 0.488 261 V N 3.987 123.873 119.914 -0.045 0.000 2.588 261 V HA 0.257 4.377 4.120 -0.001 0.000 0.304 261 V C -0.402 175.674 176.094 -0.029 0.000 1.042 261 V CA -0.807 61.454 62.300 -0.065 0.000 0.877 261 V CB 2.080 33.848 31.823 -0.092 0.000 0.996 261 V HN 0.743 nan 8.190 nan 0.000 0.425 262 Q N 2.890 122.669 119.800 -0.035 0.000 2.321 262 Q HA 0.730 5.069 4.340 -0.001 0.000 0.270 262 Q C -1.321 174.678 176.000 -0.002 0.000 1.032 262 Q CA -0.684 55.108 55.803 -0.018 0.000 0.784 262 Q CB 2.815 31.534 28.738 -0.031 0.000 1.264 262 Q HN 0.894 nan 8.270 nan 0.000 0.448 263 H N -0.129 118.881 119.070 -0.099 0.000 3.094 263 H HA 0.081 4.636 4.556 -0.001 0.000 0.346 263 H C -0.136 175.160 175.328 -0.055 0.000 1.238 263 H CA -0.343 55.638 56.048 -0.110 0.000 1.209 263 H CB 1.609 31.279 29.762 -0.154 0.000 1.911 263 H HN 0.719 nan 8.280 nan 0.000 0.540 264 E N 2.272 122.158 120.200 -0.523 0.000 2.171 264 E HA -0.130 4.220 4.350 -0.001 0.000 0.197 264 E C 1.497 178.107 176.600 0.017 0.000 0.997 264 E CA 1.370 57.628 56.400 -0.236 0.000 0.810 264 E CB -0.168 29.350 29.700 -0.303 0.000 0.738 264 E HN 0.790 nan 8.360 nan 0.000 0.467 265 G N 0.163 109.130 108.800 0.277 0.000 2.848 265 G HA2 0.027 3.987 3.960 -0.001 0.000 0.208 265 G HA3 0.027 3.987 3.960 -0.001 0.000 0.208 265 G C 0.463 175.466 174.900 0.171 0.000 1.152 265 G CA -0.122 45.140 45.100 0.270 0.000 0.789 265 G HN 0.022 nan 8.290 nan 0.000 0.531 266 L N 1.147 122.456 121.223 0.144 0.000 2.287 266 L HA 0.311 4.651 4.340 -0.001 0.000 0.287 266 L C -1.102 175.796 176.870 0.047 0.000 1.022 266 L CA -1.931 52.957 54.840 0.080 0.000 0.814 266 L CB 2.188 44.285 42.059 0.064 0.000 1.217 266 L HN -0.112 nan 8.230 nan 0.000 0.420 267 P HA -0.129 nan 4.420 nan 0.000 0.220 267 P C -0.098 177.212 177.300 0.016 0.000 1.148 267 P CA 1.156 64.271 63.100 0.024 0.000 0.803 267 P CB 0.261 31.974 31.700 0.023 0.000 0.782 268 K N -0.441 119.969 120.400 0.016 0.000 2.523 268 K HA 0.407 4.726 4.320 -0.001 0.000 0.257 268 K C -3.148 173.459 176.600 0.012 0.000 0.932 268 K CA -2.171 54.123 56.287 0.012 0.000 0.812 268 K CB 2.121 34.627 32.500 0.010 0.000 1.326 268 K HN -0.326 nan 8.250 nan 0.000 0.433 269 P HA 0.039 nan 4.420 nan 0.000 0.265 269 P C -0.749 176.553 177.300 0.003 0.000 1.187 269 P CA 0.005 63.113 63.100 0.013 0.000 0.766 269 P CB 0.392 32.109 31.700 0.027 0.000 0.820 270 L N 2.288 123.501 121.223 -0.018 0.000 2.357 270 L HA 0.418 4.758 4.340 -0.001 0.000 0.273 270 L C 0.558 177.361 176.870 -0.111 0.000 1.080 270 L CA -0.044 54.767 54.840 -0.049 0.000 0.803 270 L CB 0.957 42.982 42.059 -0.055 0.000 1.174 270 L HN 0.283 nan 8.230 nan 0.000 0.443 271 T N 3.996 118.464 114.554 -0.143 0.000 2.892 271 T HA 0.547 4.897 4.350 -0.001 0.000 0.311 271 T C -0.334 174.250 174.700 -0.193 0.000 1.033 271 T CA -0.428 61.507 62.100 -0.274 0.000 0.991 271 T CB 0.593 69.344 68.868 -0.196 0.000 0.981 271 T HN 0.253 nan 8.240 nan 0.000 0.457 272 L N 2.917 124.006 121.223 -0.222 0.000 2.331 272 L HA 0.751 5.090 4.340 -0.001 0.000 0.275 272 L C 0.231 177.082 176.870 -0.033 0.000 1.022 272 L CA -1.100 53.676 54.840 -0.106 0.000 0.812 272 L CB 1.839 43.837 42.059 -0.102 0.000 1.257 272 L HN 0.388 nan 8.230 nan 0.000 0.435 273 R N 2.048 122.590 120.500 0.069 0.000 2.522 273 R HA 0.166 4.505 4.340 -0.001 0.000 0.283 273 R C -1.443 174.990 176.300 0.222 0.000 1.074 273 R CA -0.610 55.602 56.100 0.186 0.000 0.925 273 R CB 1.780 32.153 30.300 0.122 0.000 1.205 273 R HN 0.728 nan 8.270 nan 0.000 0.436 274 W N 6.808 128.219 121.300 0.184 0.000 2.397 274 W HA 0.079 4.740 4.660 0.000 0.000 0.327 274 W C -0.715 175.857 176.519 0.088 0.000 1.421 274 W CA 0.967 58.396 57.345 0.140 0.000 1.288 274 W CB 0.443 30.002 29.460 0.165 0.000 1.312 274 W HN 0.831 nan 8.180 nan 0.000 0.559 275 E N 0.000 119.976 120.200 -0.374 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.282 56.400 -0.196 0.000 0.976 275 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440