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 3bhb_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 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.666 174.900 -0.390 0.000 0.946 1 G CA 0.000 44.983 45.100 -0.195 0.000 0.502 2 S N 1.253 116.698 115.700 -0.425 0.000 2.616 2 S HA 0.754 5.218 4.470 -0.010 0.000 0.277 2 S C -0.339 173.860 174.600 -0.668 0.000 1.234 2 S CA -0.625 57.300 58.200 -0.459 0.000 1.028 2 S CB 0.823 63.863 63.200 -0.266 0.000 0.988 2 S HN 0.580 nan 8.310 nan 0.000 0.522 3 H N 0.302 119.216 119.070 -0.261 0.000 2.865 3 H HA 0.672 5.222 4.556 -0.009 0.000 0.372 3 H C -0.482 174.785 175.328 -0.100 0.000 1.173 3 H CA -0.634 55.300 56.048 -0.189 0.000 1.147 3 H CB 1.983 31.578 29.762 -0.279 0.000 1.805 3 H HN 0.698 nan 8.280 nan 0.000 0.553 4 S N 1.087 116.858 115.700 0.119 0.000 2.579 4 S HA 0.614 5.078 4.470 -0.010 0.000 0.272 4 S C -0.825 173.882 174.600 0.179 0.000 1.141 4 S CA -0.973 57.303 58.200 0.127 0.000 0.843 4 S CB 2.726 65.992 63.200 0.111 0.000 1.122 4 S HN 0.612 nan 8.310 nan 0.000 0.468 5 M N 1.877 121.599 119.600 0.203 0.000 2.263 5 M HA 0.614 5.088 4.480 -0.010 0.000 0.295 5 M C -1.403 175.015 176.300 0.197 0.000 1.028 5 M CA -0.303 55.144 55.300 0.244 0.000 0.921 5 M CB 1.717 34.500 32.600 0.306 0.000 1.601 5 M HN 0.917 nan 8.290 nan 0.000 0.440 6 R N 2.608 123.165 120.500 0.095 0.000 2.795 6 R HA 0.643 4.977 4.340 -0.010 0.000 0.275 6 R C -2.050 173.991 176.300 -0.432 0.000 0.981 6 R CA -0.614 55.407 56.100 -0.131 0.000 0.917 6 R CB 2.376 32.560 30.300 -0.193 0.000 1.202 6 R HN 0.627 nan 8.270 nan 0.000 0.469 7 Y N 1.153 121.133 120.300 -0.533 0.000 2.373 7 Y HA 0.437 4.981 4.550 -0.010 0.000 0.336 7 Y C -0.993 174.256 175.900 -1.086 0.000 0.979 7 Y CA -0.614 57.057 58.100 -0.715 0.000 1.080 7 Y CB 1.416 39.373 38.460 -0.839 0.000 1.190 7 Y HN 0.381 nan 8.280 nan 0.000 0.446 8 F N 3.889 123.485 119.950 -0.590 0.000 2.482 8 F HA 0.654 5.173 4.527 -0.012 0.000 0.331 8 F C -0.982 174.360 175.800 -0.762 0.000 1.115 8 F CA -1.136 56.567 58.000 -0.496 0.000 0.955 8 F CB 1.105 39.969 39.000 -0.227 0.000 1.136 8 F HN 0.187 nan 8.300 nan 0.000 0.452 9 F N 0.528 120.505 119.950 0.046 0.000 2.529 9 F HA 0.653 5.174 4.527 -0.010 0.000 0.320 9 F C -0.194 175.568 175.800 -0.063 0.000 1.118 9 F CA -0.865 57.099 58.000 -0.059 0.000 0.915 9 F CB 2.382 41.439 39.000 0.095 0.000 1.161 9 F HN 0.228 nan 8.300 nan 0.000 0.445 10 T N 1.135 115.682 114.554 -0.012 0.000 2.879 10 T HA 0.452 4.796 4.350 -0.010 0.000 0.290 10 T C -0.978 173.805 174.700 0.138 0.000 0.993 10 T CA -0.838 61.292 62.100 0.051 0.000 0.975 10 T CB 1.669 70.538 68.868 0.001 0.000 0.981 10 T HN 0.509 nan 8.240 nan 0.000 0.439 11 S N 2.646 118.516 115.700 0.283 0.000 2.707 11 S HA 0.622 5.086 4.470 -0.010 0.000 0.312 11 S C -0.763 173.984 174.600 0.245 0.000 1.116 11 S CA -0.537 57.904 58.200 0.401 0.000 1.078 11 S CB 0.392 63.903 63.200 0.519 0.000 0.997 11 S HN 0.498 nan 8.310 nan 0.000 0.477 12 V N 5.288 125.322 119.914 0.200 0.000 2.357 12 V HA 0.473 4.587 4.120 -0.010 0.000 0.284 12 V C 0.433 176.607 176.094 0.135 0.000 1.018 12 V CA -0.893 61.489 62.300 0.137 0.000 0.841 12 V CB 1.375 33.249 31.823 0.084 0.000 0.991 12 V HN 0.977 nan 8.190 nan 0.000 0.437 13 S N 4.724 120.505 115.700 0.136 0.000 2.572 13 S HA 0.458 4.922 4.470 -0.010 0.000 0.279 13 S C -0.023 174.627 174.600 0.083 0.000 1.341 13 S CA -0.483 57.791 58.200 0.122 0.000 1.043 13 S CB 0.682 63.971 63.200 0.149 0.000 0.887 13 S HN 0.643 nan 8.310 nan 0.000 0.516 14 R N 2.634 123.178 120.500 0.075 0.000 2.505 14 R HA 0.375 4.709 4.340 -0.010 0.000 0.284 14 R C -1.603 174.726 176.300 0.048 0.000 1.324 14 R CA -2.024 54.108 56.100 0.053 0.000 1.432 14 R CB 0.924 31.254 30.300 0.050 0.000 1.107 14 R HN 0.606 nan 8.270 nan 0.000 0.587 15 P HA -0.108 nan 4.420 nan 0.000 0.220 15 P C 0.990 178.309 177.300 0.032 0.000 1.148 15 P CA 1.089 64.216 63.100 0.044 0.000 0.803 15 P CB 0.483 32.211 31.700 0.046 0.000 0.782 16 G N -0.378 108.436 108.800 0.025 0.000 2.404 16 G HA2 -0.137 3.817 3.960 -0.010 0.000 0.215 16 G HA3 -0.137 3.817 3.960 -0.010 0.000 0.215 16 G C 0.921 175.833 174.900 0.020 0.000 1.174 16 G CA 0.139 45.250 45.100 0.019 0.000 0.780 16 G HN 0.317 nan 8.290 nan 0.000 0.537 17 R N -1.615 118.898 120.500 0.023 0.000 2.563 17 R HA 0.482 4.816 4.340 -0.010 0.000 0.262 17 R C 0.118 176.435 176.300 0.028 0.000 1.128 17 R CA 0.238 56.352 56.100 0.023 0.000 0.969 17 R CB 0.761 31.071 30.300 0.018 0.000 1.251 17 R HN 0.838 nan 8.270 nan 0.000 0.442 18 G N 2.372 111.189 108.800 0.028 0.000 2.693 18 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.226 18 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.226 18 G C -0.728 174.197 174.900 0.042 0.000 1.354 18 G CA -0.216 44.903 45.100 0.033 0.000 0.873 18 G HN 0.646 nan 8.290 nan 0.000 0.562 19 E N 1.919 122.147 120.200 0.047 0.000 2.390 19 E HA 0.360 4.704 4.350 -0.010 0.000 0.261 19 E C -1.597 175.052 176.600 0.082 0.000 1.076 19 E CA -0.899 55.537 56.400 0.060 0.000 0.905 19 E CB 0.692 30.427 29.700 0.059 0.000 0.984 19 E HN 0.428 nan 8.360 nan 0.000 0.427 20 P HA 0.025 nan 4.420 nan 0.000 0.272 20 P C -0.653 176.753 177.300 0.177 0.000 1.230 20 P CA -0.244 62.938 63.100 0.137 0.000 0.788 20 P CB 0.604 32.401 31.700 0.162 0.000 0.949 21 R N 1.758 122.361 120.500 0.171 0.000 2.347 21 R HA 0.343 4.677 4.340 -0.010 0.000 0.304 21 R C -1.405 175.072 176.300 0.295 0.000 1.072 21 R CA -0.063 56.143 56.100 0.177 0.000 0.980 21 R CB -0.915 29.447 30.300 0.103 0.000 0.986 21 R HN 0.389 nan 8.270 nan 0.000 0.448 22 F N 6.081 126.116 119.950 0.141 0.000 2.499 22 F HA 0.532 5.054 4.527 -0.009 0.000 0.333 22 F C -1.130 174.803 175.800 0.221 0.000 1.138 22 F CA -1.075 57.060 58.000 0.226 0.000 0.945 22 F CB 1.014 40.206 39.000 0.320 0.000 1.181 22 F HN 0.444 nan 8.300 nan 0.000 0.435 23 I N 5.694 126.042 120.570 -0.371 0.000 2.447 23 I HA 0.663 4.827 4.170 -0.010 0.000 0.287 23 I C -0.728 175.148 176.117 -0.402 0.000 1.023 23 I CA -0.756 60.382 61.300 -0.271 0.000 1.083 23 I CB 1.793 39.713 38.000 -0.133 0.000 1.245 23 I HN 0.705 nan 8.210 nan 0.000 0.434 24 A N 6.520 129.216 122.820 -0.207 0.000 2.355 24 A HA 0.913 5.227 4.320 -0.010 0.000 0.317 24 A C -0.756 176.781 177.584 -0.079 0.000 1.094 24 A CA -0.571 51.370 52.037 -0.161 0.000 0.764 24 A CB 1.624 20.699 19.000 0.125 0.000 1.230 24 A HN 0.587 nan 8.150 nan 0.000 0.448 25 V N -0.458 119.380 119.914 -0.126 0.000 2.925 25 V HA 0.981 5.095 4.120 -0.010 0.000 0.311 25 V C 0.055 176.130 176.094 -0.032 0.000 1.104 25 V CA -0.167 62.094 62.300 -0.065 0.000 0.954 25 V CB 1.475 33.285 31.823 -0.021 0.000 1.022 25 V HN 1.470 nan 8.190 nan 0.000 0.427 26 G N 1.559 110.208 108.800 -0.251 0.000 2.452 26 G HA2 0.709 4.663 3.960 -0.010 0.000 0.324 26 G HA3 0.709 4.663 3.960 -0.010 0.000 0.324 26 G C -1.957 172.796 174.900 -0.244 0.000 1.214 26 G CA -0.699 44.113 45.100 -0.480 0.000 0.947 26 G HN 0.693 nan 8.290 nan 0.000 0.478 27 Y N 0.285 120.677 120.300 0.153 0.000 2.485 27 Y HA 0.517 5.063 4.550 -0.006 0.000 0.345 27 Y C -0.120 176.066 175.900 0.477 0.000 0.998 27 Y CA -0.754 57.587 58.100 0.401 0.000 1.059 27 Y CB 2.998 41.653 38.460 0.325 0.000 1.234 27 Y HN 0.350 nan 8.280 nan 0.000 0.461 28 V N 4.470 124.734 119.914 0.582 0.000 2.378 28 V HA 0.246 4.360 4.120 -0.010 0.000 0.288 28 V C -0.236 176.100 176.094 0.404 0.000 1.016 28 V CA -0.776 61.749 62.300 0.375 0.000 0.840 28 V CB 0.705 32.638 31.823 0.183 0.000 0.994 28 V HN 0.989 nan 8.190 nan 0.000 0.431 29 D N 3.413 124.008 120.400 0.325 0.000 3.740 29 D HA -0.245 4.389 4.640 -0.010 0.000 0.147 29 D C 0.503 177.007 176.300 0.339 0.000 0.885 29 D CA 1.862 56.025 54.000 0.273 0.000 1.051 29 D CB -0.275 40.695 40.800 0.284 0.000 0.480 29 D HN 0.688 nan 8.370 nan 0.000 0.469 30 D N 0.802 121.422 120.400 0.366 0.000 2.491 30 D HA 0.159 4.793 4.640 -0.010 0.000 0.228 30 D C -0.329 176.437 176.300 0.778 0.000 1.183 30 D CA 0.376 54.654 54.000 0.463 0.000 0.827 30 D CB 0.191 41.114 40.800 0.206 0.000 0.989 30 D HN 0.054 nan 8.370 nan 0.000 0.494 31 T N 0.895 115.887 114.554 0.731 0.000 2.791 31 T HA 0.164 4.508 4.350 -0.010 0.000 0.288 31 T C 0.009 174.899 174.700 0.316 0.000 0.999 31 T CA -0.556 61.868 62.100 0.540 0.000 0.952 31 T CB 2.377 71.564 68.868 0.531 0.000 0.938 31 T HN -0.041 nan 8.240 nan 0.000 0.444 32 Q N 2.649 122.388 119.800 -0.101 0.000 2.304 32 Q HA 0.278 4.612 4.340 -0.010 0.000 0.260 32 Q C -0.143 175.776 176.000 -0.135 0.000 0.965 32 Q CA -0.153 55.314 55.803 -0.561 0.000 0.898 32 Q CB 0.356 28.662 28.738 -0.719 0.000 1.196 32 Q HN 0.824 nan 8.270 nan 0.000 0.402 33 F N 2.637 122.394 119.950 -0.321 0.000 2.778 33 F HA 0.285 4.805 4.527 -0.011 0.000 0.314 33 F C -0.347 175.343 175.800 -0.183 0.000 1.073 33 F CA -0.354 57.427 58.000 -0.364 0.000 1.218 33 F CB 0.194 38.836 39.000 -0.597 0.000 1.037 33 F HN 0.173 nan 8.300 nan 0.000 0.594 34 V N 0.563 120.092 119.914 -0.641 0.000 3.130 34 V HA 0.919 5.033 4.120 -0.010 0.000 0.310 34 V C -0.872 175.108 176.094 -0.190 0.000 1.158 34 V CA -1.108 61.009 62.300 -0.305 0.000 1.029 34 V CB 1.887 33.544 31.823 -0.277 0.000 1.057 34 V HN 0.625 nan 8.190 nan 0.000 0.436 35 R N 1.342 121.832 120.500 -0.017 0.000 2.692 35 R HA 0.829 5.163 4.340 -0.010 0.000 0.269 35 R C -2.131 174.275 176.300 0.177 0.000 1.030 35 R CA -0.641 55.473 56.100 0.023 0.000 0.882 35 R CB 1.759 32.033 30.300 -0.043 0.000 1.250 35 R HN 0.969 nan 8.270 nan 0.000 0.465 36 F N 1.418 121.374 119.950 0.011 0.000 2.588 36 F HA 0.441 4.961 4.527 -0.011 0.000 0.318 36 F C -1.733 174.092 175.800 0.041 0.000 1.155 36 F CA -0.542 57.499 58.000 0.068 0.000 0.967 36 F CB 2.289 41.389 39.000 0.166 0.000 1.236 36 F HN 0.719 nan 8.300 nan 0.000 0.455 37 D N 2.965 122.976 120.400 -0.648 0.000 2.549 37 D HA 0.190 4.824 4.640 -0.010 0.000 0.251 37 D C 0.655 176.549 176.300 -0.676 0.000 1.153 37 D CA -0.026 53.699 54.000 -0.458 0.000 0.861 37 D CB 2.170 42.821 40.800 -0.247 0.000 1.207 37 D HN 0.539 nan 8.370 nan 0.000 0.543 38 S N 2.460 117.931 115.700 -0.382 0.000 2.442 38 S HA -0.160 4.304 4.470 -0.010 0.000 0.236 38 S C 0.934 175.470 174.600 -0.106 0.000 1.007 38 S CA 0.851 58.955 58.200 -0.160 0.000 0.965 38 S CB 0.112 63.420 63.200 0.180 0.000 0.773 38 S HN 0.370 nan 8.310 nan 0.000 0.504 39 D N 1.883 122.217 120.400 -0.110 0.000 2.348 39 D HA 0.420 5.054 4.640 -0.010 0.000 0.211 39 D C 0.830 177.075 176.300 -0.090 0.000 0.998 39 D CA 0.566 54.524 54.000 -0.070 0.000 0.873 39 D CB 0.042 40.815 40.800 -0.046 0.000 0.925 39 D HN 0.600 nan 8.370 nan 0.000 0.524 40 A N 0.300 123.031 122.820 -0.149 0.000 2.366 40 A HA 0.538 4.852 4.320 -0.010 0.000 0.249 40 A C 1.438 178.965 177.584 -0.095 0.000 1.084 40 A CA 0.290 52.250 52.037 -0.129 0.000 0.794 40 A CB 0.693 19.589 19.000 -0.173 0.000 1.034 40 A HN 0.127 nan 8.150 nan 0.000 0.491 41 A N 0.708 123.490 122.820 -0.063 0.000 2.016 41 A HA 0.045 4.359 4.320 -0.010 0.000 0.217 41 A C 2.320 179.890 177.584 -0.022 0.000 1.162 41 A CA 1.811 53.826 52.037 -0.036 0.000 0.662 41 A CB -0.880 18.103 19.000 -0.029 0.000 0.812 41 A HN 1.541 nan 8.150 nan 0.000 0.450 42 S N -1.561 114.121 115.700 -0.030 0.000 2.383 42 S HA -0.165 4.299 4.470 -0.010 0.000 0.227 42 S C 0.949 175.577 174.600 0.045 0.000 1.026 42 S CA 1.116 59.315 58.200 -0.002 0.000 0.981 42 S CB -0.299 62.893 63.200 -0.014 0.000 0.818 42 S HN 0.517 nan 8.310 nan 0.000 0.472 43 Q N 0.390 120.217 119.800 0.046 0.000 2.481 43 Q HA -0.124 4.210 4.340 -0.010 0.000 0.272 43 Q C -0.639 175.591 176.000 0.384 0.000 1.157 43 Q CA 0.922 56.838 55.803 0.189 0.000 0.935 43 Q CB -1.223 27.615 28.738 0.168 0.000 1.338 43 Q HN 0.662 nan 8.270 nan 0.000 0.494 44 R N -0.377 120.314 120.500 0.318 0.000 2.888 44 R HA 0.554 4.888 4.340 -0.010 0.000 0.266 44 R C 0.146 176.696 176.300 0.416 0.000 1.020 44 R CA -1.339 54.950 56.100 0.314 0.000 0.963 44 R CB 0.700 31.093 30.300 0.155 0.000 1.197 44 R HN 0.129 nan 8.270 nan 0.000 0.481 45 M N 2.107 121.933 119.600 0.377 0.000 2.194 45 M HA 0.113 4.587 4.480 -0.010 0.000 0.347 45 M C -0.502 175.991 176.300 0.321 0.000 1.439 45 M CA 0.789 56.332 55.300 0.404 0.000 1.131 45 M CB 0.249 33.069 32.600 0.366 0.000 1.733 45 M HN 0.297 nan 8.290 nan 0.000 0.467 46 E N 7.195 127.505 120.200 0.183 0.000 2.204 46 E HA 0.472 4.816 4.350 -0.010 0.000 0.276 46 E C -2.499 174.086 176.600 -0.025 0.000 0.974 46 E CA -2.079 54.301 56.400 -0.033 0.000 0.815 46 E CB 0.771 30.437 29.700 -0.056 0.000 1.119 46 E HN 0.487 nan 8.360 nan 0.000 0.393 47 P HA 0.130 nan 4.420 nan 0.000 0.275 47 P C -0.184 177.057 177.300 -0.098 0.000 1.227 47 P CA -0.334 62.732 63.100 -0.057 0.000 0.781 47 P CB 1.024 32.616 31.700 -0.181 0.000 0.906 48 R N 0.853 121.286 120.500 -0.110 0.000 2.549 48 R HA 0.486 4.820 4.340 -0.010 0.000 0.344 48 R C 0.098 176.281 176.300 -0.195 0.000 0.979 48 R CA -0.263 55.749 56.100 -0.147 0.000 1.140 48 R CB 0.735 30.942 30.300 -0.155 0.000 1.377 48 R HN 0.549 nan 8.270 nan 0.000 0.541 49 A N 1.486 124.127 122.820 -0.299 0.000 2.486 49 A HA 0.565 4.879 4.320 -0.010 0.000 0.300 49 A C -2.116 175.187 177.584 -0.468 0.000 1.048 49 A CA -1.206 50.533 52.037 -0.497 0.000 0.696 49 A CB 1.934 20.306 19.000 -1.046 0.000 1.278 49 A HN -0.180 nan 8.150 nan 0.000 0.405 50 P HA -0.134 nan 4.420 nan 0.000 0.220 50 P C 1.140 178.431 177.300 -0.015 0.000 1.148 50 P CA 1.333 64.372 63.100 -0.102 0.000 0.803 50 P CB -0.097 31.604 31.700 0.002 0.000 0.782 51 W N -0.845 120.479 121.300 0.041 0.000 2.937 51 W HA 0.153 4.806 4.660 -0.011 0.000 0.245 51 W C 1.203 177.750 176.519 0.047 0.000 1.306 51 W CA -0.303 57.062 57.345 0.032 0.000 1.470 51 W CB -1.111 28.351 29.460 0.003 0.000 1.132 51 W HN -0.127 nan 8.180 nan 0.000 0.675 52 I N 1.487 122.038 120.570 -0.031 0.000 3.645 52 I HA 0.011 4.175 4.170 -0.010 0.000 0.300 52 I C 2.088 178.386 176.117 0.301 0.000 1.260 52 I CA 0.801 62.154 61.300 0.089 0.000 1.365 52 I CB -0.175 37.812 38.000 -0.021 0.000 1.077 52 I HN -0.170 nan 8.210 nan 0.000 0.439 53 E N 0.432 120.760 120.200 0.213 0.000 2.333 53 E HA -0.264 4.080 4.350 -0.010 0.000 0.198 53 E C 1.706 178.456 176.600 0.250 0.000 1.007 53 E CA 1.090 57.624 56.400 0.223 0.000 0.845 53 E CB -0.138 29.599 29.700 0.062 0.000 0.766 53 E HN 0.697 nan 8.360 nan 0.000 0.507 54 Q N 0.879 120.806 119.800 0.211 0.000 2.472 54 Q HA -0.005 4.329 4.340 -0.010 0.000 0.208 54 Q C 0.136 176.248 176.000 0.186 0.000 0.958 54 Q CA 0.474 56.381 55.803 0.174 0.000 0.932 54 Q CB 0.105 28.926 28.738 0.138 0.000 1.007 54 Q HN 0.055 nan 8.270 nan 0.000 0.508 55 E N 1.900 122.229 120.200 0.216 0.000 2.360 55 E HA 0.206 4.550 4.350 -0.010 0.000 0.269 55 E C 0.234 177.024 176.600 0.317 0.000 1.022 55 E CA 0.320 56.776 56.400 0.093 0.000 0.887 55 E CB 1.009 30.433 29.700 -0.460 0.000 0.990 55 E HN 0.358 nan 8.360 nan 0.000 0.426 56 G N 2.935 111.880 108.800 0.240 0.000 2.653 56 G HA2 0.119 4.073 3.960 -0.010 0.000 0.265 56 G HA3 0.119 4.073 3.960 -0.010 0.000 0.265 56 G C -1.572 173.567 174.900 0.399 0.000 1.237 56 G CA -0.907 44.370 45.100 0.296 0.000 0.946 56 G HN 0.296 nan 8.290 nan 0.000 0.522 57 P HA -0.076 nan 4.420 nan 0.000 0.218 57 P C 1.426 178.879 177.300 0.254 0.000 1.148 57 P CA 1.212 64.493 63.100 0.302 0.000 0.822 57 P CB 0.243 32.059 31.700 0.192 0.000 0.784 58 E N -1.822 118.499 120.200 0.203 0.000 2.077 58 E HA -0.211 4.133 4.350 -0.010 0.000 0.193 58 E C 1.931 178.609 176.600 0.131 0.000 0.989 58 E CA 1.103 57.592 56.400 0.148 0.000 0.800 58 E CB -1.138 28.644 29.700 0.138 0.000 0.746 58 E HN 0.373 nan 8.360 nan 0.000 0.452 59 Y N -0.674 119.627 120.300 0.002 0.000 2.133 59 Y HA -0.232 4.311 4.550 -0.011 0.000 0.287 59 Y C 1.653 177.427 175.900 -0.210 0.000 1.134 59 Y CA 1.688 59.693 58.100 -0.158 0.000 1.133 59 Y CB -0.367 37.935 38.460 -0.263 0.000 0.987 59 Y HN 0.066 nan 8.280 nan 0.000 0.502 60 W N 0.818 122.254 121.300 0.228 0.000 2.392 60 W HA -0.144 4.510 4.660 -0.011 0.000 0.279 60 W C 1.886 178.408 176.519 0.005 0.000 1.225 60 W CA 0.965 58.373 57.345 0.105 0.000 1.233 60 W CB -0.181 29.386 29.460 0.177 0.000 1.122 60 W HN 0.117 nan 8.180 nan 0.000 0.561 61 D N -0.863 119.643 120.400 0.177 0.000 2.162 61 D HA -0.053 4.581 4.640 -0.010 0.000 0.203 61 D C 2.413 178.701 176.300 -0.020 0.000 0.967 61 D CA 1.592 55.642 54.000 0.084 0.000 0.840 61 D CB -0.989 39.858 40.800 0.079 0.000 0.972 61 D HN 0.189 nan 8.370 nan 0.000 0.482 62 G N 1.025 109.774 108.800 -0.086 0.000 2.402 62 G HA2 -0.206 3.748 3.960 -0.010 0.000 0.216 62 G HA3 -0.206 3.748 3.960 -0.010 0.000 0.216 62 G C 1.504 176.259 174.900 -0.241 0.000 1.162 62 G CA 0.418 45.417 45.100 -0.169 0.000 0.777 62 G HN 0.119 nan 8.290 nan 0.000 0.539 63 E N 0.474 120.482 120.200 -0.321 0.000 2.152 63 E HA -0.051 4.293 4.350 -0.010 0.000 0.192 63 E C 2.683 179.185 176.600 -0.164 0.000 0.983 63 E CA 1.014 57.227 56.400 -0.312 0.000 0.818 63 E CB -0.590 28.838 29.700 -0.453 0.000 0.758 63 E HN 0.314 nan 8.360 nan 0.000 0.467 64 T N 1.074 115.582 114.554 -0.075 0.000 2.812 64 T HA -0.102 4.242 4.350 -0.010 0.000 0.264 64 T C 1.938 176.543 174.700 -0.158 0.000 1.042 64 T CA 1.163 63.230 62.100 -0.056 0.000 1.140 64 T CB 0.003 68.907 68.868 0.060 0.000 0.870 64 T HN 0.144 nan 8.240 nan 0.000 0.445 65 R N 1.158 121.573 120.500 -0.141 0.000 2.073 65 R HA -0.096 4.238 4.340 -0.010 0.000 0.234 65 R C 2.219 178.368 176.300 -0.251 0.000 1.134 65 R CA 1.602 57.602 56.100 -0.166 0.000 0.952 65 R CB -0.075 30.145 30.300 -0.134 0.000 0.850 65 R HN 0.245 nan 8.270 nan 0.000 0.433 66 K N -0.295 119.932 120.400 -0.288 0.000 2.097 66 K HA -0.082 4.232 4.320 -0.010 0.000 0.205 66 K C 1.912 178.210 176.600 -0.503 0.000 1.050 66 K CA 1.214 57.255 56.287 -0.410 0.000 0.938 66 K CB -0.113 32.162 32.500 -0.375 0.000 0.718 66 K HN 0.049 nan 8.250 nan 0.000 0.442 67 V N 1.064 120.772 119.914 -0.343 0.000 2.719 67 V HA -0.155 3.959 4.120 -0.010 0.000 0.252 67 V C 1.715 177.548 176.094 -0.435 0.000 1.065 67 V CA 1.546 63.692 62.300 -0.256 0.000 1.086 67 V CB -0.106 31.597 31.823 -0.199 0.000 0.700 67 V HN 0.220 nan 8.190 nan 0.000 0.467 68 K N -0.226 119.879 120.400 -0.491 0.000 2.103 68 K HA 0.001 4.315 4.320 -0.010 0.000 0.204 68 K C 2.200 178.604 176.600 -0.327 0.000 1.052 68 K CA 1.207 57.254 56.287 -0.400 0.000 0.945 68 K CB -0.255 32.094 32.500 -0.252 0.000 0.722 68 K HN 0.530 nan 8.250 nan 0.000 0.443 69 A N 1.045 123.661 122.820 -0.340 0.000 1.898 69 A HA -0.179 4.135 4.320 -0.010 0.000 0.216 69 A C 1.740 179.115 177.584 -0.347 0.000 1.181 69 A CA 1.383 53.229 52.037 -0.319 0.000 0.620 69 A CB -0.630 18.162 19.000 -0.345 0.000 0.819 69 A HN 0.236 nan 8.150 nan 0.000 0.442 70 H N 0.616 119.420 119.070 -0.443 0.000 2.387 70 H HA -0.092 4.458 4.556 -0.009 0.000 0.299 70 H C 2.712 177.485 175.328 -0.926 0.000 1.090 70 H CA 1.552 57.213 56.048 -0.645 0.000 1.332 70 H CB -0.518 28.939 29.762 -0.508 0.000 1.386 70 H HN 0.669 nan 8.280 nan 0.000 0.516 71 S N 0.284 115.468 115.700 -0.860 0.000 2.399 71 S HA -0.141 4.323 4.470 -0.010 0.000 0.231 71 S C 1.845 176.138 174.600 -0.511 0.000 1.022 71 S CA 0.904 58.431 58.200 -1.122 0.000 0.983 71 S CB 0.079 62.868 63.200 -0.684 0.000 0.803 71 S HN 0.305 nan 8.310 nan 0.000 0.480 72 Q N 1.075 120.660 119.800 -0.358 0.000 2.212 72 Q HA 0.005 4.339 4.340 -0.010 0.000 0.199 72 Q C 2.622 178.512 176.000 -0.185 0.000 0.950 72 Q CA 1.774 57.453 55.803 -0.208 0.000 0.863 72 Q CB -1.033 27.610 28.738 -0.159 0.000 0.944 72 Q HN 0.898 nan 8.270 nan 0.000 0.465 73 T N -1.483 112.912 114.554 -0.264 0.000 2.904 73 T HA -0.109 4.235 4.350 -0.010 0.000 0.267 73 T C 1.429 176.077 174.700 -0.087 0.000 1.059 73 T CA 0.949 62.937 62.100 -0.186 0.000 1.137 73 T CB -0.130 68.628 68.868 -0.183 0.000 0.879 73 T HN 0.188 nan 8.240 nan 0.000 0.467 74 H N 0.721 119.766 119.070 -0.041 0.000 2.502 74 H HA 0.270 4.821 4.556 -0.009 0.000 0.283 74 H C 2.425 177.770 175.328 0.028 0.000 1.015 74 H CA 0.924 56.992 56.048 0.033 0.000 1.298 74 H CB -0.271 29.553 29.762 0.103 0.000 1.411 74 H HN 0.459 nan 8.280 nan 0.000 0.556 75 R N 0.904 121.443 120.500 0.066 0.000 2.073 75 R HA -0.062 4.272 4.340 -0.010 0.000 0.229 75 R C 1.771 178.084 176.300 0.022 0.000 1.120 75 R CA 1.046 57.174 56.100 0.047 0.000 0.967 75 R CB -0.093 30.209 30.300 0.002 0.000 0.862 75 R HN 0.052 nan 8.270 nan 0.000 0.436 76 V N 1.868 121.779 119.914 -0.006 0.000 2.358 76 V HA -0.207 3.907 4.120 -0.010 0.000 0.246 76 V C 1.743 177.805 176.094 -0.054 0.000 1.047 76 V CA 1.982 64.262 62.300 -0.033 0.000 1.035 76 V CB -0.483 31.316 31.823 -0.040 0.000 0.658 76 V HN 0.352 nan 8.190 nan 0.000 0.452 77 D N 0.253 120.646 120.400 -0.012 0.000 2.123 77 D HA -0.160 4.473 4.640 -0.010 0.000 0.196 77 D C 2.143 178.360 176.300 -0.138 0.000 0.992 77 D CA 1.281 55.241 54.000 -0.067 0.000 0.833 77 D CB -0.260 40.578 40.800 0.064 0.000 0.954 77 D HN 0.332 nan 8.370 nan 0.000 0.455 78 L N 0.497 121.705 121.223 -0.025 0.000 2.079 78 L HA -0.105 4.229 4.340 -0.010 0.000 0.210 78 L C 2.504 179.339 176.870 -0.057 0.000 1.081 78 L CA 1.423 56.267 54.840 0.006 0.000 0.752 78 L CB -0.426 41.700 42.059 0.112 0.000 0.896 78 L HN 0.092 nan 8.230 nan 0.000 0.433 79 G N -1.581 107.177 108.800 -0.070 0.000 2.408 79 G HA2 -0.169 3.785 3.960 -0.010 0.000 0.215 79 G HA3 -0.169 3.785 3.960 -0.010 0.000 0.215 79 G C 1.564 176.359 174.900 -0.176 0.000 1.156 79 G CA 0.979 46.028 45.100 -0.085 0.000 0.793 79 G HN 0.265 nan 8.290 nan 0.000 0.535 80 T N 1.585 115.975 114.554 -0.272 0.000 2.821 80 T HA 0.026 4.370 4.350 -0.010 0.000 0.267 80 T C 2.365 176.629 174.700 -0.727 0.000 1.046 80 T CA 0.606 62.411 62.100 -0.491 0.000 1.139 80 T CB -0.136 68.413 68.868 -0.533 0.000 0.871 80 T HN 0.122 nan 8.240 nan 0.000 0.454 81 L N 0.598 121.467 121.223 -0.590 0.000 2.217 81 L HA 0.077 4.411 4.340 -0.010 0.000 0.211 81 L C 2.804 179.550 176.870 -0.206 0.000 1.107 81 L CA 0.905 55.424 54.840 -0.535 0.000 0.783 81 L CB -0.552 40.960 42.059 -0.911 0.000 0.919 81 L HN 0.169 nan 8.230 nan 0.000 0.442 82 R N 0.749 121.142 120.500 -0.178 0.000 2.115 82 R HA -0.111 4.223 4.340 -0.010 0.000 0.230 82 R C 2.172 178.472 176.300 0.001 0.000 1.111 82 R CA 1.376 57.445 56.100 -0.052 0.000 0.976 82 R CB -0.230 30.046 30.300 -0.040 0.000 0.870 82 R HN 0.335 nan 8.270 nan 0.000 0.445 83 G N -0.344 108.417 108.800 -0.065 0.000 2.396 83 G HA2 -0.220 3.734 3.960 -0.010 0.000 0.214 83 G HA3 -0.220 3.734 3.960 -0.010 0.000 0.214 83 G C 0.951 175.897 174.900 0.075 0.000 1.166 83 G CA 0.185 45.276 45.100 -0.014 0.000 0.793 83 G HN 0.243 nan 8.290 nan 0.000 0.533 84 Y N 0.095 120.317 120.300 -0.129 0.000 2.181 84 Y HA -0.030 4.514 4.550 -0.011 0.000 0.288 84 Y C 2.264 177.992 175.900 -0.286 0.000 1.146 84 Y CA 0.139 58.087 58.100 -0.254 0.000 1.164 84 Y CB -0.796 37.414 38.460 -0.416 0.000 0.982 84 Y HN 0.303 nan 8.280 nan 0.000 0.515 85 Y N -0.314 120.061 120.300 0.126 0.000 2.466 85 Y HA 0.075 4.620 4.550 -0.010 0.000 0.272 85 Y C 1.029 176.970 175.900 0.068 0.000 1.169 85 Y CA 0.136 58.292 58.100 0.093 0.000 1.285 85 Y CB -0.468 38.061 38.460 0.114 0.000 1.078 85 Y HN 0.121 nan 8.280 nan 0.000 0.523 86 N N 1.276 120.076 118.700 0.167 0.000 2.738 86 N HA -0.234 4.500 4.740 -0.010 0.000 0.249 86 N C -0.813 174.770 175.510 0.121 0.000 1.047 86 N CA 0.473 53.591 53.050 0.112 0.000 0.707 86 N CB -0.897 37.642 38.487 0.087 0.000 0.937 86 N HN 0.478 nan 8.380 nan 0.000 0.545 87 Q N -0.329 119.546 119.800 0.125 0.000 2.205 87 Q HA 0.438 4.772 4.340 -0.010 0.000 0.249 87 Q C 0.124 176.191 176.000 0.111 0.000 0.948 87 Q CA -0.642 55.235 55.803 0.124 0.000 0.895 87 Q CB 1.350 30.146 28.738 0.098 0.000 1.249 87 Q HN 0.361 nan 8.270 nan 0.000 0.458 88 S N 0.109 115.889 115.700 0.134 0.000 2.572 88 S HA -0.043 4.421 4.470 -0.010 0.000 0.279 88 S C 0.697 175.373 174.600 0.126 0.000 1.341 88 S CA -0.059 58.208 58.200 0.111 0.000 1.043 88 S CB 0.777 64.035 63.200 0.098 0.000 0.887 88 S HN 0.718 nan 8.310 nan 0.000 0.516 89 E N 2.401 122.654 120.200 0.088 0.000 2.435 89 E HA 0.147 4.490 4.350 -0.010 0.000 0.195 89 E C 1.634 178.282 176.600 0.080 0.000 1.029 89 E CA 0.643 57.092 56.400 0.083 0.000 0.865 89 E CB -0.147 29.586 29.700 0.055 0.000 0.833 89 E HN 0.759 nan 8.360 nan 0.000 0.510 90 A N 0.331 123.193 122.820 0.070 0.000 2.123 90 A HA 0.221 4.535 4.320 -0.010 0.000 0.214 90 A C 1.253 178.859 177.584 0.036 0.000 1.152 90 A CA 0.590 52.655 52.037 0.047 0.000 0.728 90 A CB -0.004 19.016 19.000 0.034 0.000 0.814 90 A HN 0.238 nan 8.150 nan 0.000 0.464 91 G N -0.726 108.107 108.800 0.055 0.000 2.425 91 G HA2 0.428 4.382 3.960 -0.010 0.000 0.302 91 G HA3 0.428 4.382 3.960 -0.010 0.000 0.302 91 G C -0.265 174.595 174.900 -0.067 0.000 1.159 91 G CA 0.073 45.150 45.100 -0.038 0.000 0.865 91 G HN 0.172 nan 8.290 nan 0.000 0.515 92 S N 0.253 115.833 115.700 -0.200 0.000 2.457 92 S HA 0.492 4.956 4.470 -0.010 0.000 0.289 92 S C -0.416 173.990 174.600 -0.324 0.000 1.163 92 S CA -0.757 57.360 58.200 -0.138 0.000 1.078 92 S CB 0.076 63.226 63.200 -0.083 0.000 0.987 92 S HN 0.572 nan 8.310 nan 0.000 0.482 93 H N 2.013 121.088 119.070 0.008 0.000 2.834 93 H HA 0.470 5.020 4.556 -0.011 0.000 0.369 93 H C -0.589 174.737 175.328 -0.004 0.000 1.174 93 H CA -0.661 55.359 56.048 -0.047 0.000 1.165 93 H CB 1.989 31.752 29.762 0.002 0.000 1.820 93 H HN 0.477 nan 8.280 nan 0.000 0.558 94 T N 1.764 116.349 114.554 0.052 0.000 2.824 94 T HA 0.341 4.685 4.350 -0.010 0.000 0.282 94 T C -0.279 174.517 174.700 0.161 0.000 0.993 94 T CA -0.627 61.522 62.100 0.081 0.000 0.967 94 T CB 1.524 70.400 68.868 0.014 0.000 0.960 94 T HN 0.164 nan 8.240 nan 0.000 0.441 95 V N 3.980 124.023 119.914 0.214 0.000 2.409 95 V HA 0.437 4.551 4.120 -0.010 0.000 0.291 95 V C -0.390 175.792 176.094 0.147 0.000 1.020 95 V CA -0.698 61.737 62.300 0.225 0.000 0.848 95 V CB 1.662 33.604 31.823 0.198 0.000 0.990 95 V HN 0.827 nan 8.190 nan 0.000 0.430 96 Q N 3.817 123.702 119.800 0.142 0.000 2.345 96 Q HA 0.714 5.048 4.340 -0.010 0.000 0.268 96 Q C -0.663 175.358 176.000 0.035 0.000 1.054 96 Q CA -0.740 55.124 55.803 0.101 0.000 0.835 96 Q CB 3.121 31.927 28.738 0.114 0.000 1.339 96 Q HN 0.629 nan 8.270 nan 0.000 0.447 97 R N 2.272 122.762 120.500 -0.015 0.000 2.621 97 R HA 0.598 4.932 4.340 -0.010 0.000 0.284 97 R C -1.754 174.556 176.300 0.017 0.000 0.998 97 R CA -0.558 55.426 56.100 -0.193 0.000 0.895 97 R CB 1.661 31.688 30.300 -0.455 0.000 1.195 97 R HN 0.598 nan 8.270 nan 0.000 0.450 98 M N 4.943 124.490 119.600 -0.089 0.000 2.378 98 M HA 0.360 4.834 4.480 -0.010 0.000 0.289 98 M C -2.135 174.105 176.300 -0.101 0.000 1.136 98 M CA -0.620 54.568 55.300 -0.186 0.000 0.917 98 M CB 1.988 34.468 32.600 -0.200 0.000 1.669 98 M HN 0.722 nan 8.290 nan 0.000 0.461 99 Y N 1.268 121.464 120.300 -0.174 0.000 2.609 99 Y HA 0.923 5.467 4.550 -0.010 0.000 0.336 99 Y C -0.690 175.303 175.900 0.154 0.000 1.129 99 Y CA -0.504 57.596 58.100 -0.002 0.000 1.040 99 Y CB 1.203 39.601 38.460 -0.104 0.000 1.310 99 Y HN 0.982 nan 8.280 nan 0.000 0.460 100 G N -0.470 108.699 108.800 0.614 0.000 2.321 100 G HA2 0.486 4.440 3.960 -0.010 0.000 0.298 100 G HA3 0.486 4.440 3.960 -0.010 0.000 0.298 100 G C -1.604 173.585 174.900 0.482 0.000 1.385 100 G CA -0.451 44.963 45.100 0.523 0.000 0.856 100 G HN 1.672 nan 8.290 nan 0.000 0.584 101 c N -0.624 118.188 118.600 0.353 0.000 2.889 101 c HA 0.947 5.511 4.570 -0.010 0.000 0.307 101 c C -1.118 173.076 174.090 0.174 0.000 1.251 101 c CA -1.164 55.312 56.329 0.245 0.000 1.593 101 c CB 1.745 44.389 42.510 0.224 0.000 2.104 101 c HN 0.736 nan 8.230 nan 0.000 0.476 102 D N 0.900 121.325 120.400 0.041 0.000 2.457 102 D HA 0.637 5.271 4.640 -0.010 0.000 0.240 102 D C -0.414 175.821 176.300 -0.109 0.000 1.041 102 D CA -0.155 53.832 54.000 -0.022 0.000 0.861 102 D CB 2.107 42.874 40.800 -0.055 0.000 1.394 102 D HN 0.908 nan 8.370 nan 0.000 0.473 103 V N -1.140 118.714 119.914 -0.101 0.000 2.555 103 V HA 0.935 5.049 4.120 -0.010 0.000 0.302 103 V C 0.643 176.619 176.094 -0.196 0.000 1.038 103 V CA -0.720 61.503 62.300 -0.129 0.000 0.887 103 V CB 1.349 33.097 31.823 -0.125 0.000 0.991 103 V HN 0.494 nan 8.190 nan 0.000 0.434 104 G N 2.374 111.075 108.800 -0.164 0.000 2.535 104 G HA2 0.374 4.328 3.960 -0.010 0.000 0.282 104 G HA3 0.374 4.328 3.960 -0.010 0.000 0.282 104 G C 1.063 175.866 174.900 -0.162 0.000 1.350 104 G CA 0.072 45.080 45.100 -0.154 0.000 1.039 104 G HN 1.500 nan 8.290 nan 0.000 0.509 105 S N -0.657 114.987 115.700 -0.093 0.000 2.442 105 S HA -0.153 4.311 4.470 -0.010 0.000 0.236 105 S C 1.471 176.141 174.600 0.117 0.000 1.007 105 S CA 1.732 59.918 58.200 -0.025 0.000 0.965 105 S CB -0.164 63.031 63.200 -0.009 0.000 0.773 105 S HN 0.681 nan 8.310 nan 0.000 0.504 106 D N -1.216 119.248 120.400 0.107 0.000 2.340 106 D HA -0.069 4.565 4.640 -0.010 0.000 0.220 106 D C 0.113 176.605 176.300 0.320 0.000 1.039 106 D CA -0.165 53.946 54.000 0.184 0.000 0.866 106 D CB -0.821 40.040 40.800 0.102 0.000 0.913 106 D HN 0.537 nan 8.370 nan 0.000 0.523 107 W N 0.475 121.792 121.300 0.028 0.000 2.303 107 W HA -0.247 4.408 4.660 -0.008 0.000 0.267 107 W C 0.411 176.955 176.519 0.042 0.000 1.054 107 W CA 0.262 57.632 57.345 0.041 0.000 0.501 107 W CB -1.682 27.796 29.460 0.030 0.000 2.076 107 W HN 0.028 nan 8.180 nan 0.000 1.317 108 R N -0.257 120.347 120.500 0.174 0.000 2.810 108 R HA 0.531 4.865 4.340 -0.010 0.000 0.245 108 R C 0.146 176.522 176.300 0.126 0.000 1.168 108 R CA -1.138 55.054 56.100 0.154 0.000 1.096 108 R CB 0.125 30.510 30.300 0.141 0.000 1.259 108 R HN -0.164 nan 8.270 nan 0.000 0.518 109 F N 1.707 121.658 119.950 0.001 0.000 2.623 109 F HA -0.139 4.383 4.527 -0.008 0.000 0.386 109 F C 0.716 176.495 175.800 -0.035 0.000 1.068 109 F CA 0.580 58.566 58.000 -0.024 0.000 1.265 109 F CB 0.495 39.478 39.000 -0.028 0.000 1.026 109 F HN 0.264 nan 8.300 nan 0.000 0.568 110 L N 5.598 126.347 121.223 -0.789 0.000 2.675 110 L HA 0.354 4.688 4.340 -0.010 0.000 0.178 110 L C -0.041 176.191 176.870 -1.062 0.000 1.135 110 L CA 0.686 55.130 54.840 -0.661 0.000 0.855 110 L CB 0.126 41.966 42.059 -0.365 0.000 1.235 110 L HN 0.797 nan 8.230 nan 0.000 0.499 111 R N -0.944 118.875 120.500 -1.136 0.000 2.692 111 R HA 0.587 4.921 4.340 -0.010 0.000 0.269 111 R C -0.925 174.982 176.300 -0.655 0.000 1.030 111 R CA -0.565 54.974 56.100 -0.934 0.000 0.882 111 R CB 1.219 31.162 30.300 -0.595 0.000 1.250 111 R HN 0.082 nan 8.270 nan 0.000 0.465 112 G N 0.888 109.456 108.800 -0.386 0.000 2.519 112 G HA2 0.705 4.659 3.960 -0.010 0.000 0.307 112 G HA3 0.705 4.659 3.960 -0.010 0.000 0.307 112 G C -1.736 172.937 174.900 -0.378 0.000 1.266 112 G CA -0.737 44.269 45.100 -0.157 0.000 0.970 112 G HN 0.422 nan 8.290 nan 0.000 0.481 113 Y N -1.125 119.296 120.300 0.202 0.000 2.581 113 Y HA 0.698 5.242 4.550 -0.009 0.000 0.345 113 Y C -0.328 175.756 175.900 0.306 0.000 1.036 113 Y CA -0.973 57.245 58.100 0.197 0.000 1.042 113 Y CB 2.875 41.420 38.460 0.141 0.000 1.289 113 Y HN 0.754 nan 8.280 nan 0.000 0.471 114 H N 1.046 120.347 119.070 0.383 0.000 3.394 114 H HA 0.283 4.833 4.556 -0.010 0.000 0.354 114 H C -1.729 173.862 175.328 0.438 0.000 1.495 114 H CA -0.539 55.738 56.048 0.381 0.000 1.652 114 H CB 0.697 30.638 29.762 0.298 0.000 2.204 114 H HN 0.707 nan 8.280 nan 0.000 0.494 115 Q N 3.209 123.271 119.800 0.436 0.000 2.456 115 Q HA 0.464 4.798 4.340 -0.010 0.000 0.283 115 Q C -1.499 174.731 176.000 0.382 0.000 1.084 115 Q CA -1.155 54.948 55.803 0.500 0.000 0.801 115 Q CB 2.722 31.680 28.738 0.366 0.000 1.434 115 Q HN 0.374 nan 8.270 nan 0.000 0.419 116 Y N -0.544 119.993 120.300 0.395 0.000 2.570 116 Y HA 0.816 5.359 4.550 -0.011 0.000 0.345 116 Y C -0.579 175.509 175.900 0.314 0.000 1.014 116 Y CA -0.893 57.407 58.100 0.334 0.000 1.063 116 Y CB 2.840 41.533 38.460 0.388 0.000 1.272 116 Y HN 0.891 nan 8.280 nan 0.000 0.477 117 A N 1.415 124.497 122.820 0.436 0.000 2.515 117 A HA 0.682 4.996 4.320 -0.010 0.000 0.298 117 A C -2.577 175.200 177.584 0.321 0.000 1.059 117 A CA -0.620 51.626 52.037 0.349 0.000 0.698 117 A CB 1.347 20.489 19.000 0.236 0.000 1.289 117 A HN 0.611 nan 8.150 nan 0.000 0.404 118 Y N 1.198 121.573 120.300 0.125 0.000 2.361 118 Y HA 0.450 4.994 4.550 -0.010 0.000 0.337 118 Y C -0.151 175.767 175.900 0.029 0.000 0.965 118 Y CA -0.945 57.170 58.100 0.027 0.000 1.091 118 Y CB 1.275 39.701 38.460 -0.056 0.000 1.182 118 Y HN 0.888 nan 8.280 nan 0.000 0.450 119 D N 4.343 124.508 120.400 -0.392 0.000 2.811 119 D HA -0.198 4.436 4.640 -0.010 0.000 0.231 119 D C 1.186 177.412 176.300 -0.123 0.000 1.157 119 D CA 2.004 55.804 54.000 -0.333 0.000 0.716 119 D CB -1.150 39.354 40.800 -0.493 0.000 1.077 119 D HN 1.275 nan 8.370 nan 0.000 0.428 120 G N -0.935 107.845 108.800 -0.032 0.000 2.176 120 G HA2 -0.351 3.603 3.960 -0.010 0.000 0.253 120 G HA3 -0.351 3.603 3.960 -0.010 0.000 0.253 120 G C 0.276 175.204 174.900 0.047 0.000 0.979 120 G CA 0.735 45.842 45.100 0.011 0.000 0.641 120 G HN 0.495 nan 8.290 nan 0.000 0.530 121 K N 0.585 121.030 120.400 0.075 0.000 2.259 121 K HA 0.465 4.779 4.320 -0.010 0.000 0.249 121 K C -0.791 175.925 176.600 0.193 0.000 0.942 121 K CA -1.110 55.245 56.287 0.113 0.000 0.816 121 K CB 1.235 33.792 32.500 0.096 0.000 1.155 121 K HN 0.032 nan 8.250 nan 0.000 0.428 122 D N 1.452 121.964 120.400 0.185 0.000 2.525 122 D HA -0.095 4.539 4.640 -0.010 0.000 0.235 122 D C -0.085 176.396 176.300 0.303 0.000 1.137 122 D CA 0.756 54.895 54.000 0.232 0.000 0.868 122 D CB 0.432 41.336 40.800 0.174 0.000 1.180 122 D HN 0.479 nan 8.370 nan 0.000 0.465 123 Y N 2.478 122.906 120.300 0.213 0.000 2.891 123 Y HA 0.391 4.934 4.550 -0.012 0.000 0.228 123 Y C 0.121 176.112 175.900 0.152 0.000 1.000 123 Y CA -0.012 58.202 58.100 0.191 0.000 1.491 123 Y CB 0.549 39.137 38.460 0.212 0.000 1.394 123 Y HN 0.401 nan 8.280 nan 0.000 0.477 124 I N 0.982 121.736 120.570 0.307 0.000 2.686 124 I HA 0.683 4.847 4.170 -0.010 0.000 0.295 124 I C -1.686 174.750 176.117 0.531 0.000 1.114 124 I CA -1.004 60.448 61.300 0.254 0.000 1.038 124 I CB 2.016 40.035 38.000 0.032 0.000 1.238 124 I HN 0.266 nan 8.210 nan 0.000 0.420 125 A N 6.315 129.465 122.820 0.550 0.000 2.486 125 A HA 0.643 4.957 4.320 -0.010 0.000 0.300 125 A C -1.841 176.033 177.584 0.483 0.000 1.048 125 A CA -0.516 51.847 52.037 0.545 0.000 0.696 125 A CB 1.678 20.889 19.000 0.351 0.000 1.278 125 A HN 0.607 nan 8.150 nan 0.000 0.405 126 L N 2.027 123.419 121.223 0.281 0.000 2.319 126 L HA 0.363 4.697 4.340 -0.010 0.000 0.280 126 L C 0.539 177.377 176.870 -0.053 0.000 1.099 126 L CA 0.224 54.929 54.840 -0.226 0.000 0.828 126 L CB 0.336 42.194 42.059 -0.335 0.000 1.150 126 L HN 0.727 nan 8.230 nan 0.000 0.442 127 K N 3.130 123.459 120.400 -0.119 0.000 2.143 127 K HA 0.018 4.332 4.320 -0.010 0.000 0.239 127 K C 0.780 177.352 176.600 -0.046 0.000 1.048 127 K CA -0.198 56.068 56.287 -0.035 0.000 0.867 127 K CB 0.469 32.947 32.500 -0.036 0.000 1.088 127 K HN 0.685 nan 8.250 nan 0.000 0.510 128 E N 1.036 121.222 120.200 -0.024 0.000 2.150 128 E HA -0.199 4.145 4.350 -0.010 0.000 0.193 128 E C 1.098 177.678 176.600 -0.033 0.000 0.985 128 E CA 1.461 57.834 56.400 -0.044 0.000 0.814 128 E CB 0.093 29.772 29.700 -0.035 0.000 0.752 128 E HN 0.540 nan 8.360 nan 0.000 0.466 129 D N 0.258 120.639 120.400 -0.031 0.000 2.348 129 D HA -0.181 4.453 4.640 -0.010 0.000 0.216 129 D C 1.093 177.368 176.300 -0.041 0.000 0.970 129 D CA 0.402 54.389 54.000 -0.022 0.000 0.889 129 D CB -0.368 40.419 40.800 -0.022 0.000 0.912 129 D HN 0.349 nan 8.370 nan 0.000 0.524 130 L N -1.635 119.539 121.223 -0.083 0.000 4.179 130 L HA -0.302 4.031 4.340 -0.010 0.000 0.418 130 L C 1.232 178.002 176.870 -0.167 0.000 1.168 130 L CA 0.569 55.331 54.840 -0.130 0.000 0.972 130 L CB -1.632 40.391 42.059 -0.060 0.000 2.005 130 L HN 0.160 nan 8.230 nan 0.000 0.935 131 R N -0.905 119.499 120.500 -0.161 0.000 2.412 131 R HA 0.179 4.512 4.340 -0.010 0.000 0.212 131 R C 0.898 177.115 176.300 -0.137 0.000 0.878 131 R CA 0.798 56.831 56.100 -0.112 0.000 1.022 131 R CB 0.789 31.065 30.300 -0.040 0.000 1.265 131 R HN 0.481 nan 8.270 nan 0.000 0.620 132 S N -1.006 114.578 115.700 -0.193 0.000 2.726 132 S HA 0.566 5.030 4.470 -0.010 0.000 0.308 132 S C -1.102 173.312 174.600 -0.310 0.000 1.115 132 S CA -0.888 57.234 58.200 -0.129 0.000 0.965 132 S CB 1.311 64.513 63.200 0.004 0.000 1.145 132 S HN 0.150 nan 8.310 nan 0.000 0.532 133 W N -0.173 121.175 121.300 0.080 0.000 2.781 133 W HA 0.574 5.227 4.660 -0.012 0.000 0.345 133 W C -0.610 175.937 176.519 0.047 0.000 1.085 133 W CA -0.598 56.802 57.345 0.091 0.000 1.198 133 W CB 1.989 31.510 29.460 0.102 0.000 1.423 133 W HN 0.523 nan 8.180 nan 0.000 0.532 134 T N 2.587 117.329 114.554 0.314 0.000 2.821 134 T HA 0.598 4.942 4.350 -0.010 0.000 0.307 134 T C -0.335 174.446 174.700 0.134 0.000 1.034 134 T CA -0.414 61.791 62.100 0.175 0.000 0.953 134 T CB 0.398 69.356 68.868 0.151 0.000 0.968 134 T HN 0.471 nan 8.240 nan 0.000 0.462 135 A N 2.299 125.134 122.820 0.025 0.000 2.260 135 A HA 0.765 5.079 4.320 -0.010 0.000 0.314 135 A C 1.326 178.854 177.584 -0.094 0.000 1.257 135 A CA -0.572 51.400 52.037 -0.108 0.000 0.871 135 A CB 0.525 19.394 19.000 -0.219 0.000 1.166 135 A HN 0.902 nan 8.150 nan 0.000 0.522 136 A N 2.493 125.253 122.820 -0.100 0.000 1.897 136 A HA 0.206 4.520 4.320 -0.010 0.000 0.215 136 A C 0.861 178.418 177.584 -0.045 0.000 1.181 136 A CA 1.912 53.930 52.037 -0.033 0.000 0.620 136 A CB -0.360 18.660 19.000 0.032 0.000 0.821 136 A HN 0.901 nan 8.150 nan 0.000 0.443 137 D N -3.998 116.341 120.400 -0.103 0.000 2.758 137 D HA 0.411 5.045 4.640 -0.010 0.000 0.279 137 D C 0.565 176.762 176.300 -0.173 0.000 1.111 137 D CA -0.677 53.277 54.000 -0.078 0.000 1.109 137 D CB -0.016 40.806 40.800 0.036 0.000 1.428 137 D HN -0.131 nan 8.370 nan 0.000 0.586 138 M N -0.177 119.329 119.600 -0.156 0.000 2.394 138 M HA 0.155 4.629 4.480 -0.010 0.000 0.264 138 M C 1.851 177.947 176.300 -0.341 0.000 1.073 138 M CA 1.134 56.304 55.300 -0.216 0.000 1.111 138 M CB -1.479 31.023 32.600 -0.163 0.000 1.401 138 M HN 0.658 nan 8.290 nan 0.000 0.448 139 A N 0.135 122.725 122.820 -0.383 0.000 1.929 139 A HA 0.146 4.460 4.320 -0.010 0.000 0.216 139 A C 2.403 179.713 177.584 -0.457 0.000 1.176 139 A CA 1.668 53.399 52.037 -0.511 0.000 0.628 139 A CB -0.695 17.997 19.000 -0.513 0.000 0.816 139 A HN 0.438 nan 8.150 nan 0.000 0.444 140 A N -1.086 121.367 122.820 -0.611 0.000 2.014 140 A HA -0.077 4.236 4.320 -0.010 0.000 0.218 140 A C 2.082 179.298 177.584 -0.613 0.000 1.163 140 A CA 1.816 53.284 52.037 -0.948 0.000 0.652 140 A CB -0.363 17.986 19.000 -1.085 0.000 0.808 140 A HN 0.492 nan 8.150 nan 0.000 0.449 141 Q N -0.152 119.363 119.800 -0.474 0.000 2.167 141 Q HA -0.092 4.242 4.340 -0.010 0.000 0.202 141 Q C 1.899 177.600 176.000 -0.498 0.000 0.970 141 Q CA 2.317 57.841 55.803 -0.465 0.000 0.855 141 Q CB -0.775 27.752 28.738 -0.351 0.000 0.911 141 Q HN 0.557 nan 8.270 nan 0.000 0.438 142 T N -0.547 113.757 114.554 -0.415 0.000 2.777 142 T HA -0.103 4.241 4.350 -0.010 0.000 0.266 142 T C 1.614 176.103 174.700 -0.351 0.000 1.040 142 T CA 1.697 63.595 62.100 -0.336 0.000 1.141 142 T CB -0.428 68.122 68.868 -0.531 0.000 0.868 142 T HN 0.379 nan 8.240 nan 0.000 0.444 143 T N 1.583 115.852 114.554 -0.475 0.000 2.777 143 T HA -0.034 4.310 4.350 -0.010 0.000 0.266 143 T C 1.950 176.120 174.700 -0.884 0.000 1.040 143 T CA 1.054 62.716 62.100 -0.730 0.000 1.141 143 T CB -0.109 68.261 68.868 -0.830 0.000 0.868 143 T HN 0.397 nan 8.240 nan 0.000 0.444 144 K N 0.209 120.198 120.400 -0.684 0.000 2.026 144 K HA -0.190 4.124 4.320 -0.010 0.000 0.208 144 K C 2.237 178.651 176.600 -0.309 0.000 1.048 144 K CA 1.318 57.281 56.287 -0.540 0.000 0.929 144 K CB -0.143 32.111 32.500 -0.410 0.000 0.713 144 K HN 0.343 nan 8.250 nan 0.000 0.439 145 H N 0.626 119.560 119.070 -0.226 0.000 2.352 145 H HA -0.112 4.439 4.556 -0.009 0.000 0.299 145 H C 2.040 177.294 175.328 -0.122 0.000 1.097 145 H CA 1.556 57.519 56.048 -0.141 0.000 1.311 145 H CB 0.015 29.691 29.762 -0.143 0.000 1.377 145 H HN 0.263 nan 8.280 nan 0.000 0.504 146 K N -0.186 120.189 120.400 -0.042 0.000 2.031 146 K HA -0.134 4.180 4.320 -0.010 0.000 0.205 146 K C 1.971 178.624 176.600 0.088 0.000 1.049 146 K CA 1.001 57.274 56.287 -0.024 0.000 0.939 146 K CB -0.013 32.434 32.500 -0.089 0.000 0.717 146 K HN 0.130 nan 8.250 nan 0.000 0.438 147 W N 1.867 123.035 121.300 -0.220 0.000 2.402 147 W HA -0.030 4.624 4.660 -0.011 0.000 0.286 147 W C 1.690 178.140 176.519 -0.116 0.000 1.221 147 W CA 0.625 57.816 57.345 -0.256 0.000 1.257 147 W CB -0.420 28.686 29.460 -0.589 0.000 1.120 147 W HN 0.263 nan 8.180 nan 0.000 0.551 148 E N -0.445 119.833 120.200 0.131 0.000 2.158 148 E HA -0.053 4.291 4.350 -0.010 0.000 0.191 148 E C 2.272 178.830 176.600 -0.071 0.000 0.982 148 E CA 1.055 57.538 56.400 0.138 0.000 0.823 148 E CB -0.209 29.593 29.700 0.171 0.000 0.766 148 E HN 0.107 nan 8.360 nan 0.000 0.468 149 A N 1.191 123.958 122.820 -0.089 0.000 1.970 149 A HA 0.074 4.388 4.320 -0.010 0.000 0.216 149 A C 2.234 179.614 177.584 -0.340 0.000 1.170 149 A CA 1.219 53.136 52.037 -0.201 0.000 0.645 149 A CB -0.157 18.795 19.000 -0.080 0.000 0.816 149 A HN 0.238 nan 8.150 nan 0.000 0.447 150 A N -1.915 120.802 122.820 -0.172 0.000 2.218 150 A HA 0.196 4.510 4.320 -0.010 0.000 0.209 150 A C 0.649 178.205 177.584 -0.046 0.000 1.168 150 A CA 0.500 52.483 52.037 -0.092 0.000 0.804 150 A CB -0.524 18.483 19.000 0.012 0.000 0.834 150 A HN 0.601 nan 8.150 nan 0.000 0.482 151 H N -1.803 117.320 119.070 0.089 0.000 2.770 151 H HA -0.135 4.415 4.556 -0.010 0.000 0.309 151 H C 1.197 176.564 175.328 0.065 0.000 1.206 151 H CA 0.620 56.720 56.048 0.086 0.000 1.147 151 H CB -2.136 27.656 29.762 0.050 0.000 1.422 151 H HN 0.279 nan 8.280 nan 0.000 0.420 152 V N 0.022 120.018 119.914 0.137 0.000 2.343 152 V HA -0.269 3.845 4.120 -0.010 0.000 0.247 152 V C 2.669 178.836 176.094 0.121 0.000 1.051 152 V CA 2.148 64.469 62.300 0.034 0.000 1.036 152 V CB -0.649 31.050 31.823 -0.206 0.000 0.654 152 V HN 0.716 nan 8.190 nan 0.000 0.451 153 A N -0.128 122.864 122.820 0.286 0.000 1.948 153 A HA -0.280 4.034 4.320 -0.010 0.000 0.220 153 A C 2.087 179.682 177.584 0.019 0.000 1.177 153 A CA 2.159 54.263 52.037 0.111 0.000 0.636 153 A CB -0.512 18.511 19.000 0.038 0.000 0.815 153 A HN 0.552 nan 8.150 nan 0.000 0.449 154 E N -0.219 120.015 120.200 0.058 0.000 2.153 154 E HA -0.146 4.198 4.350 -0.010 0.000 0.194 154 E C 2.269 178.868 176.600 -0.002 0.000 0.988 154 E CA 1.229 57.641 56.400 0.019 0.000 0.811 154 E CB -0.161 29.558 29.700 0.030 0.000 0.746 154 E HN 0.584 nan 8.360 nan 0.000 0.466 155 Q N -0.297 119.502 119.800 -0.002 0.000 2.123 155 Q HA 0.014 4.348 4.340 -0.010 0.000 0.199 155 Q C 2.308 178.293 176.000 -0.025 0.000 0.966 155 Q CA 0.787 56.576 55.803 -0.023 0.000 0.845 155 Q CB -0.051 28.658 28.738 -0.048 0.000 0.907 155 Q HN 0.362 nan 8.270 nan 0.000 0.439 156 L N 0.022 121.219 121.223 -0.044 0.000 2.156 156 L HA -0.047 4.287 4.340 -0.010 0.000 0.208 156 L C 2.661 179.557 176.870 0.043 0.000 1.095 156 L CA 0.743 55.567 54.840 -0.027 0.000 0.770 156 L CB -0.395 41.595 42.059 -0.116 0.000 0.914 156 L HN 0.141 nan 8.230 nan 0.000 0.439 157 R N 0.741 121.232 120.500 -0.014 0.000 2.096 157 R HA -0.161 4.173 4.340 -0.010 0.000 0.235 157 R C 2.327 178.587 176.300 -0.067 0.000 1.127 157 R CA 1.408 57.478 56.100 -0.050 0.000 0.968 157 R CB -0.175 30.083 30.300 -0.069 0.000 0.861 157 R HN 0.326 nan 8.270 nan 0.000 0.440 158 A N 0.079 122.883 122.820 -0.026 0.000 1.933 158 A HA -0.218 4.096 4.320 -0.010 0.000 0.218 158 A C 1.963 179.557 177.584 0.016 0.000 1.175 158 A CA 1.326 53.350 52.037 -0.022 0.000 0.628 158 A CB -0.755 18.246 19.000 0.002 0.000 0.814 158 A HN 0.625 nan 8.150 nan 0.000 0.444 159 Y N 0.437 120.708 120.300 -0.049 0.000 2.153 159 Y HA -0.074 4.470 4.550 -0.011 0.000 0.289 159 Y C 1.914 177.830 175.900 0.026 0.000 1.127 159 Y CA 1.738 59.833 58.100 -0.008 0.000 1.131 159 Y CB -0.449 37.998 38.460 -0.021 0.000 0.995 159 Y HN 0.174 nan 8.280 nan 0.000 0.505 160 L N 0.289 121.458 121.223 -0.089 0.000 2.079 160 L HA -0.223 4.111 4.340 -0.010 0.000 0.210 160 L C 2.099 178.856 176.870 -0.187 0.000 1.081 160 L CA 1.998 56.775 54.840 -0.105 0.000 0.752 160 L CB -0.487 41.643 42.059 0.117 0.000 0.896 160 L HN 0.331 nan 8.230 nan 0.000 0.433 161 E N -0.938 119.020 120.200 -0.403 0.000 2.400 161 E HA 0.030 4.374 4.350 -0.010 0.000 0.195 161 E C 1.720 178.112 176.600 -0.347 0.000 1.012 161 E CA 0.482 56.437 56.400 -0.742 0.000 0.875 161 E CB 0.302 29.488 29.700 -0.856 0.000 0.859 161 E HN 0.535 nan 8.360 nan 0.000 0.498 162 G N 0.631 109.307 108.800 -0.206 0.000 2.463 162 G HA2 -0.080 3.874 3.960 -0.010 0.000 0.211 162 G HA3 -0.080 3.874 3.960 -0.010 0.000 0.211 162 G C 1.418 176.298 174.900 -0.034 0.000 1.881 162 G CA 0.317 45.360 45.100 -0.094 0.000 0.722 162 G HN 0.027 nan 8.290 nan 0.000 0.709 163 T N 0.625 115.178 114.554 -0.002 0.000 2.720 163 T HA -0.227 4.117 4.350 -0.010 0.000 0.268 163 T C 2.286 177.021 174.700 0.059 0.000 1.037 163 T CA 1.518 63.690 62.100 0.120 0.000 1.144 163 T CB -0.653 68.345 68.868 0.217 0.000 0.864 163 T HN 0.354 nan 8.240 nan 0.000 0.444 164 c N 1.180 119.558 118.600 -0.370 0.000 2.432 164 c HA -0.057 4.507 4.570 -0.010 0.000 0.277 164 c C 2.784 176.881 174.090 0.012 0.000 1.249 164 c CA 0.623 56.755 56.329 -0.327 0.000 1.725 164 c CB -1.248 40.871 42.510 -0.652 0.000 2.028 164 c HN 0.399 nan 8.230 nan 0.000 0.477 165 V N 1.091 121.011 119.914 0.011 0.000 2.358 165 V HA -0.138 3.975 4.120 -0.010 0.000 0.246 165 V C 2.655 178.783 176.094 0.057 0.000 1.047 165 V CA 2.083 64.427 62.300 0.073 0.000 1.035 165 V CB -0.719 31.167 31.823 0.105 0.000 0.658 165 V HN 0.540 nan 8.190 nan 0.000 0.452 166 E N -0.970 119.266 120.200 0.059 0.000 2.077 166 E HA -0.233 4.111 4.350 -0.010 0.000 0.193 166 E C 1.987 178.505 176.600 -0.137 0.000 0.989 166 E CA 1.505 57.904 56.400 -0.003 0.000 0.800 166 E CB -0.245 29.482 29.700 0.045 0.000 0.746 166 E HN 0.779 nan 8.360 nan 0.000 0.452 167 W N 0.597 121.813 121.300 -0.140 0.000 2.518 167 W HA -0.003 4.650 4.660 -0.011 0.000 0.273 167 W C 2.128 178.301 176.519 -0.577 0.000 1.247 167 W CA 0.080 57.218 57.345 -0.346 0.000 1.288 167 W CB -0.424 28.907 29.460 -0.214 0.000 1.107 167 W HN 0.090 nan 8.180 nan 0.000 0.586 168 L N 1.001 122.178 121.223 -0.076 0.000 2.056 168 L HA -0.048 4.286 4.340 -0.010 0.000 0.207 168 L C 2.246 179.066 176.870 -0.083 0.000 1.078 168 L CA 1.898 56.726 54.840 -0.021 0.000 0.749 168 L CB -0.771 41.335 42.059 0.077 0.000 0.901 168 L HN -0.116 nan 8.230 nan 0.000 0.433 169 R N -0.720 119.742 120.500 -0.063 0.000 2.120 169 R HA -0.140 4.194 4.340 -0.010 0.000 0.234 169 R C 2.454 178.700 176.300 -0.090 0.000 1.123 169 R CA 1.357 57.462 56.100 0.007 0.000 0.975 169 R CB -0.407 29.931 30.300 0.064 0.000 0.866 169 R HN 0.411 nan 8.270 nan 0.000 0.446 170 R N 0.183 120.533 120.500 -0.249 0.000 2.066 170 R HA -0.163 4.171 4.340 -0.010 0.000 0.232 170 R C 1.722 177.930 176.300 -0.154 0.000 1.131 170 R CA 1.525 57.442 56.100 -0.305 0.000 0.955 170 R CB -0.202 29.735 30.300 -0.604 0.000 0.851 170 R HN 0.182 nan 8.270 nan 0.000 0.432 171 Y N 1.148 121.356 120.300 -0.155 0.000 2.181 171 Y HA -0.148 4.396 4.550 -0.011 0.000 0.288 171 Y C 2.292 177.902 175.900 -0.484 0.000 1.146 171 Y CA 0.780 58.719 58.100 -0.270 0.000 1.164 171 Y CB -0.807 37.492 38.460 -0.270 0.000 0.982 171 Y HN 0.044 nan 8.280 nan 0.000 0.515 172 L N -0.349 120.761 121.223 -0.189 0.000 2.127 172 L HA -0.214 4.120 4.340 -0.010 0.000 0.211 172 L C 2.436 179.201 176.870 -0.174 0.000 1.089 172 L CA 1.693 56.390 54.840 -0.238 0.000 0.757 172 L CB -0.313 41.650 42.059 -0.159 0.000 0.899 172 L HN 0.141 nan 8.230 nan 0.000 0.434 173 E N 0.279 120.407 120.200 -0.121 0.000 2.060 173 E HA -0.132 4.212 4.350 -0.010 0.000 0.189 173 E C 1.898 178.432 176.600 -0.109 0.000 0.974 173 E CA 1.038 57.375 56.400 -0.106 0.000 0.808 173 E CB -0.025 29.616 29.700 -0.099 0.000 0.768 173 E HN 0.268 nan 8.360 nan 0.000 0.453 174 N N -0.118 118.526 118.700 -0.094 0.000 2.223 174 N HA -0.057 4.677 4.740 -0.010 0.000 0.185 174 N C 1.218 176.690 175.510 -0.063 0.000 1.016 174 N CA 1.405 54.437 53.050 -0.029 0.000 0.863 174 N CB -0.272 38.261 38.487 0.077 0.000 0.983 174 N HN 0.272 nan 8.380 nan 0.000 0.429 175 G N 0.651 109.268 108.800 -0.306 0.000 3.690 175 G HA2 0.011 3.965 3.960 -0.010 0.000 0.283 175 G HA3 0.011 3.965 3.960 -0.010 0.000 0.283 175 G C 1.194 175.878 174.900 -0.359 0.000 1.057 175 G CA -0.216 44.580 45.100 -0.507 0.000 0.821 175 G HN 0.353 nan 8.290 nan 0.000 0.526 176 K N 0.628 120.904 120.400 -0.206 0.000 2.127 176 K HA -0.193 4.121 4.320 -0.010 0.000 0.208 176 K C 1.713 178.273 176.600 -0.067 0.000 1.047 176 K CA 1.611 57.827 56.287 -0.119 0.000 0.927 176 K CB -0.198 32.258 32.500 -0.072 0.000 0.716 176 K HN 0.350 nan 8.250 nan 0.000 0.450 177 E N 0.834 121.005 120.200 -0.049 0.000 2.171 177 E HA -0.213 4.131 4.350 -0.010 0.000 0.197 177 E C 1.582 178.175 176.600 -0.013 0.000 0.997 177 E CA 2.129 58.521 56.400 -0.013 0.000 0.810 177 E CB 0.075 29.779 29.700 0.008 0.000 0.738 177 E HN 0.723 nan 8.360 nan 0.000 0.467 178 T N -2.417 112.111 114.554 -0.043 0.000 3.114 178 T HA 0.102 4.446 4.350 -0.010 0.000 0.240 178 T C 2.010 176.646 174.700 -0.105 0.000 0.983 178 T CA -0.030 62.032 62.100 -0.064 0.000 1.151 178 T CB -0.556 68.296 68.868 -0.026 0.000 0.974 178 T HN 0.073 nan 8.240 nan 0.000 0.442 179 L N 0.891 122.023 121.223 -0.152 0.000 2.127 179 L HA -0.030 4.304 4.340 -0.010 0.000 0.211 179 L C 2.521 179.430 176.870 0.065 0.000 1.089 179 L CA 1.485 56.266 54.840 -0.099 0.000 0.757 179 L CB -0.577 41.292 42.059 -0.316 0.000 0.899 179 L HN 0.385 nan 8.230 nan 0.000 0.434 180 Q N -0.767 119.059 119.800 0.044 0.000 2.198 180 Q HA 0.129 4.463 4.340 -0.010 0.000 0.209 180 Q C 0.323 176.416 176.000 0.155 0.000 0.848 180 Q CA -0.170 55.718 55.803 0.142 0.000 0.974 180 Q CB 0.695 29.503 28.738 0.116 0.000 1.115 180 Q HN 0.252 nan 8.270 nan 0.000 0.494 181 R N 1.808 122.387 120.500 0.131 0.000 2.265 181 R HA 0.178 4.512 4.340 -0.010 0.000 0.319 181 R C -0.630 175.806 176.300 0.227 0.000 1.006 181 R CA 0.025 56.205 56.100 0.134 0.000 0.880 181 R CB 0.793 31.139 30.300 0.076 0.000 1.077 181 R HN -0.029 nan 8.270 nan 0.000 0.454 182 T N 0.803 115.496 114.554 0.231 0.000 2.744 182 T HA 0.262 4.606 4.350 -0.010 0.000 0.291 182 T C -0.542 174.330 174.700 0.287 0.000 0.957 182 T CA -1.006 61.277 62.100 0.306 0.000 1.002 182 T CB 1.255 70.271 68.868 0.247 0.000 0.919 182 T HN 0.392 nan 8.240 nan 0.000 0.468 183 D N 3.101 123.718 120.400 0.362 0.000 2.443 183 D HA 0.463 5.097 4.640 -0.010 0.000 0.221 183 D C 0.361 176.783 176.300 0.203 0.000 1.097 183 D CA -0.228 53.930 54.000 0.264 0.000 0.865 183 D CB 1.167 42.124 40.800 0.260 0.000 1.034 183 D HN 0.873 nan 8.370 nan 0.000 0.511 184 A N 4.353 127.245 122.820 0.121 0.000 2.462 184 A HA 0.343 4.657 4.320 -0.010 0.000 0.243 184 A C -1.949 175.619 177.584 -0.027 0.000 1.076 184 A CA -0.904 51.129 52.037 -0.007 0.000 0.773 184 A CB -0.138 18.895 19.000 0.056 0.000 1.010 184 A HN 0.320 nan 8.150 nan 0.000 0.493 185 P HA 0.093 nan 4.420 nan 0.000 0.268 185 P C -0.895 176.461 177.300 0.093 0.000 1.204 185 P CA 0.142 63.266 63.100 0.039 0.000 0.768 185 P CB 0.445 32.059 31.700 -0.144 0.000 0.842 186 K N 2.117 122.617 120.400 0.166 0.000 2.284 186 K HA 0.282 4.596 4.320 -0.010 0.000 0.287 186 K C 0.630 177.355 176.600 0.207 0.000 1.081 186 K CA -0.252 56.124 56.287 0.147 0.000 0.910 186 K CB 0.338 32.915 32.500 0.128 0.000 1.088 186 K HN 0.503 nan 8.250 nan 0.000 0.478 187 T N 0.495 115.154 114.554 0.176 0.000 2.895 187 T HA 0.448 4.792 4.350 -0.010 0.000 0.283 187 T C -0.383 174.486 174.700 0.282 0.000 1.014 187 T CA -0.834 61.395 62.100 0.214 0.000 1.037 187 T CB 1.419 70.352 68.868 0.109 0.000 1.006 187 T HN 0.764 nan 8.240 nan 0.000 0.468 188 H N 1.251 120.427 119.070 0.178 0.000 3.003 188 H HA 0.520 5.071 4.556 -0.009 0.000 0.327 188 H C -2.052 173.453 175.328 0.295 0.000 1.353 188 H CA -1.241 54.915 56.048 0.179 0.000 1.142 188 H CB 1.612 31.441 29.762 0.112 0.000 1.864 188 H HN 0.780 nan 8.280 nan 0.000 0.529 189 M N 2.441 122.214 119.600 0.289 0.000 2.393 189 M HA 0.374 4.848 4.480 -0.010 0.000 0.316 189 M C -0.797 175.750 176.300 0.410 0.000 1.087 189 M CA -0.491 55.002 55.300 0.321 0.000 0.937 189 M CB 1.962 34.816 32.600 0.423 0.000 1.668 189 M HN 0.884 nan 8.290 nan 0.000 0.438 190 T N -0.270 114.442 114.554 0.264 0.000 2.940 190 T HA 0.491 4.835 4.350 -0.010 0.000 0.288 190 T C -0.894 173.647 174.700 -0.264 0.000 1.033 190 T CA -0.668 61.487 62.100 0.092 0.000 1.033 190 T CB 1.518 70.463 68.868 0.128 0.000 1.079 190 T HN 0.743 nan 8.240 nan 0.000 0.496 191 H N 1.034 119.688 119.070 -0.694 0.000 2.744 191 H HA 0.309 4.859 4.556 -0.009 0.000 0.339 191 H C -1.232 173.623 175.328 -0.788 0.000 1.004 191 H CA -0.547 54.987 56.048 -0.857 0.000 1.257 191 H CB 1.079 30.066 29.762 -1.291 0.000 1.552 191 H HN 0.750 nan 8.280 nan 0.000 0.522 192 H N 2.982 121.733 119.070 -0.532 0.000 2.658 192 H HA 0.314 4.864 4.556 -0.010 0.000 0.337 192 H C -0.424 174.660 175.328 -0.407 0.000 1.009 192 H CA -0.616 55.236 56.048 -0.328 0.000 1.231 192 H CB 1.661 31.282 29.762 -0.236 0.000 1.508 192 H HN 0.655 nan 8.280 nan 0.000 0.517 193 A N 3.074 125.805 122.820 -0.149 0.000 2.404 193 A HA 0.281 4.595 4.320 -0.010 0.000 0.273 193 A C 1.037 178.548 177.584 -0.122 0.000 1.144 193 A CA -0.372 51.579 52.037 -0.142 0.000 0.806 193 A CB 0.256 19.227 19.000 -0.049 0.000 1.080 193 A HN 0.554 nan 8.150 nan 0.000 0.509 194 V N 2.348 122.166 119.914 -0.160 0.000 2.685 194 V HA 0.081 4.195 4.120 -0.010 0.000 0.244 194 V C 1.233 177.227 176.094 -0.167 0.000 1.054 194 V CA 1.717 63.929 62.300 -0.146 0.000 1.076 194 V CB -0.809 30.923 31.823 -0.151 0.000 0.725 194 V HN 1.109 nan 8.190 nan 0.000 0.467 195 S N -1.826 113.739 115.700 -0.226 0.000 2.757 195 S HA 0.282 4.746 4.470 -0.010 0.000 0.285 195 S C -0.193 174.239 174.600 -0.279 0.000 1.196 195 S CA -0.308 57.705 58.200 -0.313 0.000 0.856 195 S CB 1.202 64.039 63.200 -0.606 0.000 1.212 195 S HN 0.050 nan 8.310 nan 0.000 0.516 196 D N 0.568 120.798 120.400 -0.285 0.000 2.277 196 D HA 0.055 4.689 4.640 -0.010 0.000 0.208 196 D C 1.387 177.650 176.300 -0.062 0.000 0.962 196 D CA 1.824 55.754 54.000 -0.117 0.000 0.865 196 D CB -0.308 40.475 40.800 -0.029 0.000 0.939 196 D HN 0.836 nan 8.370 nan 0.000 0.510 197 H N -0.630 118.431 119.070 -0.015 0.000 2.639 197 H HA 0.299 4.849 4.556 -0.011 0.000 0.267 197 H C 0.262 175.571 175.328 -0.033 0.000 0.958 197 H CA -0.268 55.770 56.048 -0.016 0.000 1.221 197 H CB 0.101 29.855 29.762 -0.014 0.000 1.446 197 H HN 0.088 nan 8.280 nan 0.000 0.512 198 E N 0.762 120.906 120.200 -0.093 0.000 2.369 198 E HA 0.780 5.124 4.350 -0.010 0.000 0.270 198 E C -1.284 175.216 176.600 -0.166 0.000 0.909 198 E CA -1.643 54.708 56.400 -0.081 0.000 0.775 198 E CB 2.608 32.288 29.700 -0.033 0.000 1.270 198 E HN 0.241 nan 8.360 nan 0.000 0.445 199 A N 1.172 123.861 122.820 -0.219 0.000 2.572 199 A HA 0.624 4.938 4.320 -0.010 0.000 0.295 199 A C -0.957 176.379 177.584 -0.414 0.000 1.072 199 A CA -0.797 51.027 52.037 -0.355 0.000 0.691 199 A CB 2.150 20.874 19.000 -0.460 0.000 1.291 199 A HN 0.494 nan 8.150 nan 0.000 0.404 200 T N 1.836 116.124 114.554 -0.443 0.000 2.749 200 T HA 0.540 4.884 4.350 -0.010 0.000 0.287 200 T C -0.842 173.609 174.700 -0.416 0.000 0.970 200 T CA -0.051 61.833 62.100 -0.360 0.000 0.980 200 T CB 0.332 69.078 68.868 -0.204 0.000 0.924 200 T HN 0.340 nan 8.240 nan 0.000 0.456 201 L N 3.703 124.693 121.223 -0.388 0.000 2.287 201 L HA 0.544 4.878 4.340 -0.010 0.000 0.287 201 L C 0.297 177.155 176.870 -0.021 0.000 1.022 201 L CA -0.303 54.391 54.840 -0.244 0.000 0.814 201 L CB 1.258 43.175 42.059 -0.235 0.000 1.217 201 L HN 0.465 nan 8.230 nan 0.000 0.420 202 R N 2.774 123.312 120.500 0.064 0.000 2.360 202 R HA 0.475 4.809 4.340 -0.010 0.000 0.318 202 R C -1.184 175.183 176.300 0.113 0.000 0.950 202 R CA -0.413 55.710 56.100 0.038 0.000 0.837 202 R CB 1.158 31.313 30.300 -0.241 0.000 1.165 202 R HN 0.717 nan 8.270 nan 0.000 0.458 203 c N 6.955 125.662 118.600 0.180 0.000 2.246 203 c HA 0.489 5.053 4.570 -0.010 0.000 0.329 203 c C -0.744 173.326 174.090 -0.032 0.000 1.221 203 c CA -0.687 55.669 56.329 0.045 0.000 1.697 203 c CB -0.876 41.514 42.510 -0.199 0.000 2.312 203 c HN 0.874 nan 8.230 nan 0.000 0.509 204 W N 4.183 125.443 121.300 -0.067 0.000 2.449 204 W HA 0.596 5.254 4.660 -0.004 0.000 0.331 204 W C 0.059 176.624 176.519 0.077 0.000 1.119 204 W CA -0.449 56.895 57.345 -0.001 0.000 1.240 204 W CB 1.314 30.635 29.460 -0.233 0.000 1.251 204 W HN 0.858 nan 8.180 nan 0.000 0.576 205 A N 4.261 127.368 122.820 0.480 0.000 2.457 205 A HA 0.770 5.084 4.320 -0.010 0.000 0.283 205 A C -1.409 176.546 177.584 0.619 0.000 1.166 205 A CA -0.542 51.735 52.037 0.401 0.000 0.740 205 A CB 0.323 19.445 19.000 0.202 0.000 1.181 205 A HN 0.659 nan 8.150 nan 0.000 0.446 206 L N 1.017 122.541 121.223 0.502 0.000 2.323 206 L HA 0.638 4.972 4.340 -0.010 0.000 0.265 206 L C 1.059 178.116 176.870 0.310 0.000 1.012 206 L CA -0.894 54.181 54.840 0.391 0.000 0.820 206 L CB 1.937 44.160 42.059 0.274 0.000 1.334 206 L HN 0.830 nan 8.230 nan 0.000 0.427 207 S N 1.312 117.093 115.700 0.135 0.000 3.631 207 S HA -0.211 4.253 4.470 -0.010 0.000 0.366 207 S C -0.323 174.370 174.600 0.156 0.000 0.993 207 S CA 0.622 58.866 58.200 0.073 0.000 1.167 207 S CB -1.214 62.032 63.200 0.076 0.000 0.909 207 S HN 0.476 nan 8.310 nan 0.000 0.478 208 F N -0.378 119.659 119.950 0.144 0.000 2.483 208 F HA 0.834 5.353 4.527 -0.013 0.000 0.329 208 F C -0.559 175.477 175.800 0.394 0.000 1.064 208 F CA -1.462 56.622 58.000 0.140 0.000 0.986 208 F CB 0.707 39.638 39.000 -0.115 0.000 1.218 208 F HN 0.131 nan 8.300 nan 0.000 0.484 209 Y N 2.813 123.436 120.300 0.537 0.000 2.399 209 Y HA 0.463 5.008 4.550 -0.007 0.000 0.327 209 Y C -2.881 173.346 175.900 0.545 0.000 1.111 209 Y CA -2.374 56.047 58.100 0.535 0.000 1.047 209 Y CB 2.237 40.909 38.460 0.353 0.000 1.259 209 Y HN 0.533 nan 8.280 nan 0.000 0.434 210 P HA 0.150 nan 4.420 nan 0.000 0.275 210 P C -0.046 177.247 177.300 -0.012 0.000 1.266 210 P CA 0.399 63.206 63.100 -0.489 0.000 0.793 210 P CB 1.068 32.493 31.700 -0.458 0.000 1.074 211 A N -0.235 122.335 122.820 -0.417 0.000 2.019 211 A HA -0.140 4.174 4.320 -0.010 0.000 0.219 211 A C 1.171 178.736 177.584 -0.032 0.000 1.164 211 A CA 1.014 52.767 52.037 -0.473 0.000 0.644 211 A CB -1.131 17.148 19.000 -1.203 0.000 0.805 211 A HN 0.648 nan 8.150 nan 0.000 0.449 212 E N -0.079 120.043 120.200 -0.131 0.000 2.406 212 E HA 0.375 4.719 4.350 -0.010 0.000 0.258 212 E C -0.525 176.020 176.600 -0.091 0.000 1.043 212 E CA 0.364 56.686 56.400 -0.130 0.000 0.929 212 E CB -0.100 29.481 29.700 -0.198 0.000 0.969 212 E HN 0.429 nan 8.360 nan 0.000 0.462 213 I N 3.194 123.719 120.570 -0.075 0.000 2.984 213 I HA 0.361 4.525 4.170 -0.010 0.000 0.303 213 I C -1.384 174.673 176.117 -0.100 0.000 1.381 213 I CA -0.462 60.769 61.300 -0.116 0.000 0.988 213 I CB 2.418 40.222 38.000 -0.326 0.000 1.307 213 I HN 0.459 nan 8.210 nan 0.000 0.460 214 T N 6.447 120.940 114.554 -0.101 0.000 2.881 214 T HA 0.566 4.910 4.350 -0.010 0.000 0.291 214 T C -1.113 173.539 174.700 -0.080 0.000 0.990 214 T CA -0.366 61.688 62.100 -0.075 0.000 0.976 214 T CB 1.420 70.252 68.868 -0.060 0.000 0.970 214 T HN 0.180 nan 8.240 nan 0.000 0.438 215 L N 4.132 125.311 121.223 -0.074 0.000 2.319 215 L HA 0.653 4.987 4.340 -0.010 0.000 0.281 215 L C 0.387 177.213 176.870 -0.073 0.000 1.005 215 L CA -0.223 54.559 54.840 -0.098 0.000 0.828 215 L CB 1.548 43.548 42.059 -0.098 0.000 1.227 215 L HN 0.885 nan 8.230 nan 0.000 0.415 216 T N -1.173 113.332 114.554 -0.080 0.000 2.876 216 T HA 0.607 4.951 4.350 -0.010 0.000 0.289 216 T C -0.927 173.774 174.700 0.002 0.000 1.014 216 T CA -0.698 61.404 62.100 0.004 0.000 0.986 216 T CB 1.008 69.894 68.868 0.029 0.000 1.021 216 T HN 0.323 nan 8.240 nan 0.000 0.458 217 W N 1.252 122.628 121.300 0.127 0.000 2.520 217 W HA 0.574 5.224 4.660 -0.016 0.000 0.323 217 W C 0.245 176.862 176.519 0.163 0.000 1.062 217 W CA -0.580 56.866 57.345 0.169 0.000 1.215 217 W CB 1.777 31.329 29.460 0.154 0.000 1.340 217 W HN 0.610 nan 8.180 nan 0.000 0.516 218 Q N 2.706 122.831 119.800 0.541 0.000 2.375 218 Q HA 0.474 4.808 4.340 -0.010 0.000 0.271 218 Q C -0.860 175.259 176.000 0.198 0.000 1.074 218 Q CA -1.260 54.726 55.803 0.305 0.000 0.808 218 Q CB 3.099 31.983 28.738 0.243 0.000 1.327 218 Q HN 0.389 nan 8.270 nan 0.000 0.441 219 R N 2.055 122.550 120.500 -0.008 0.000 2.409 219 R HA 0.163 4.497 4.340 -0.010 0.000 0.313 219 R C -1.076 175.129 176.300 -0.158 0.000 0.953 219 R CA -0.186 55.734 56.100 -0.300 0.000 0.849 219 R CB 0.681 30.707 30.300 -0.456 0.000 1.171 219 R HN 0.654 nan 8.270 nan 0.000 0.458 220 D N 3.658 123.975 120.400 -0.138 0.000 2.708 220 D HA -0.191 4.443 4.640 -0.010 0.000 0.236 220 D C 0.782 177.071 176.300 -0.019 0.000 1.146 220 D CA 1.969 55.932 54.000 -0.061 0.000 0.662 220 D CB -0.983 39.775 40.800 -0.070 0.000 1.059 220 D HN 1.080 nan 8.370 nan 0.000 0.428 221 G N -0.533 108.274 108.800 0.012 0.000 2.199 221 G HA2 -0.352 3.602 3.960 -0.010 0.000 0.254 221 G HA3 -0.352 3.602 3.960 -0.010 0.000 0.254 221 G C 0.158 175.051 174.900 -0.010 0.000 0.982 221 G CA 0.608 45.716 45.100 0.014 0.000 0.632 221 G HN 0.597 nan 8.290 nan 0.000 0.529 222 E N 0.844 121.038 120.200 -0.009 0.000 2.221 222 E HA 0.388 4.732 4.350 -0.010 0.000 0.268 222 E C -0.633 175.975 176.600 0.013 0.000 0.933 222 E CA -0.856 55.538 56.400 -0.010 0.000 0.809 222 E CB 0.851 30.544 29.700 -0.011 0.000 1.190 222 E HN 0.266 nan 8.360 nan 0.000 0.406 223 D N 2.541 122.950 120.400 0.014 0.000 2.443 223 D HA -0.028 4.606 4.640 -0.010 0.000 0.239 223 D C -0.293 176.050 176.300 0.072 0.000 1.136 223 D CA 0.717 54.747 54.000 0.051 0.000 0.879 223 D CB 0.980 41.797 40.800 0.030 0.000 1.195 223 D HN 0.333 nan 8.370 nan 0.000 0.443 224 Q N 0.625 120.501 119.800 0.126 0.000 2.310 224 Q HA 0.232 4.566 4.340 -0.010 0.000 0.270 224 Q C -0.195 175.877 176.000 0.119 0.000 1.025 224 Q CA -0.477 55.398 55.803 0.120 0.000 0.772 224 Q CB 1.541 30.373 28.738 0.156 0.000 1.253 224 Q HN 0.339 nan 8.270 nan 0.000 0.450 225 T N 1.506 116.105 114.554 0.075 0.000 3.021 225 T HA 0.047 4.391 4.350 -0.010 0.000 0.245 225 T C 0.030 174.755 174.700 0.042 0.000 1.028 225 T CA 0.196 62.331 62.100 0.059 0.000 1.139 225 T CB 0.232 69.123 68.868 0.038 0.000 0.884 225 T HN 0.419 nan 8.240 nan 0.000 0.457 226 Q N 2.181 122.002 119.800 0.034 0.000 2.330 226 Q HA 0.120 4.453 4.340 -0.010 0.000 0.279 226 Q C 0.047 176.048 176.000 0.002 0.000 1.024 226 Q CA 0.514 56.328 55.803 0.018 0.000 0.900 226 Q CB -0.043 28.707 28.738 0.020 0.000 1.221 226 Q HN 0.243 nan 8.270 nan 0.000 0.396 227 D N 0.796 121.186 120.400 -0.017 0.000 2.772 227 D HA -0.165 4.469 4.640 -0.010 0.000 0.233 227 D C -0.619 175.632 176.300 -0.082 0.000 1.143 227 D CA 1.371 55.341 54.000 -0.050 0.000 0.700 227 D CB -1.409 39.351 40.800 -0.067 0.000 1.076 227 D HN 0.659 nan 8.370 nan 0.000 0.430 228 T N -2.702 111.829 114.554 -0.040 0.000 2.932 228 T HA 0.691 5.035 4.350 -0.010 0.000 0.289 228 T C -0.358 174.355 174.700 0.021 0.000 1.039 228 T CA -0.825 61.261 62.100 -0.023 0.000 1.024 228 T CB 3.552 72.449 68.868 0.049 0.000 1.090 228 T HN 0.128 nan 8.240 nan 0.000 0.496 229 E N 0.302 120.544 120.200 0.071 0.000 2.308 229 E HA 0.580 4.924 4.350 -0.010 0.000 0.275 229 E C -2.190 174.422 176.600 0.021 0.000 0.890 229 E CA -0.957 55.475 56.400 0.054 0.000 0.754 229 E CB 2.141 31.913 29.700 0.119 0.000 1.207 229 E HN 0.606 nan 8.360 nan 0.000 0.426 230 L N 5.388 126.521 121.223 -0.150 0.000 2.482 230 L HA 0.395 4.729 4.340 -0.010 0.000 0.269 230 L C -1.267 175.342 176.870 -0.435 0.000 0.967 230 L CA -0.704 53.973 54.840 -0.271 0.000 0.851 230 L CB 1.575 43.574 42.059 -0.100 0.000 1.242 230 L HN 0.378 nan 8.230 nan 0.000 0.404 231 V N 1.627 121.068 119.914 -0.789 0.000 2.953 231 V HA 0.645 4.759 4.120 -0.010 0.000 0.304 231 V C 0.251 176.128 176.094 -0.362 0.000 1.073 231 V CA -0.408 61.511 62.300 -0.634 0.000 1.064 231 V CB 1.142 32.435 31.823 -0.884 0.000 1.047 231 V HN 0.958 nan 8.190 nan 0.000 0.478 232 E N 1.706 121.771 120.200 -0.224 0.000 2.392 232 E HA 0.266 4.610 4.350 -0.010 0.000 0.259 232 E C -0.085 176.472 176.600 -0.071 0.000 1.108 232 E CA -0.400 55.925 56.400 -0.124 0.000 0.916 232 E CB 0.509 30.156 29.700 -0.088 0.000 0.989 232 E HN 0.752 nan 8.360 nan 0.000 0.432 233 T N 3.328 117.877 114.554 -0.008 0.000 2.867 233 T HA 0.094 4.438 4.350 -0.010 0.000 0.297 233 T C -0.066 174.692 174.700 0.097 0.000 0.989 233 T CA -0.012 62.138 62.100 0.084 0.000 1.159 233 T CB -0.189 68.732 68.868 0.089 0.000 0.928 233 T HN 0.517 nan 8.240 nan 0.000 0.538 234 R N 3.534 124.121 120.500 0.146 0.000 2.740 234 R HA 0.618 4.952 4.340 -0.010 0.000 0.282 234 R C -3.203 173.211 176.300 0.191 0.000 0.969 234 R CA -2.515 53.672 56.100 0.147 0.000 0.918 234 R CB 1.402 31.755 30.300 0.089 0.000 1.175 234 R HN 0.262 nan 8.270 nan 0.000 0.464 235 P HA 0.111 nan 4.420 nan 0.000 0.285 235 P C -0.126 177.083 177.300 -0.151 0.000 1.259 235 P CA -0.267 62.747 63.100 -0.143 0.000 0.794 235 P CB 1.788 33.422 31.700 -0.112 0.000 0.940 236 A N 3.021 125.693 122.820 -0.247 0.000 2.067 236 A HA 0.264 4.578 4.320 -0.010 0.000 0.217 236 A C 1.678 179.192 177.584 -0.116 0.000 1.156 236 A CA 1.508 53.463 52.037 -0.137 0.000 0.683 236 A CB -1.239 17.677 19.000 -0.141 0.000 0.808 236 A HN 0.699 nan 8.150 nan 0.000 0.455 237 G N -0.044 108.659 108.800 -0.161 0.000 2.232 237 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.226 237 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.226 237 G C 0.378 175.214 174.900 -0.107 0.000 0.996 237 G CA 0.738 45.772 45.100 -0.111 0.000 0.626 237 G HN 0.806 nan 8.290 nan 0.000 0.509 238 D N 0.139 120.465 120.400 -0.125 0.000 2.388 238 D HA 0.449 5.083 4.640 -0.010 0.000 0.221 238 D C 1.693 177.928 176.300 -0.109 0.000 1.133 238 D CA 0.556 54.499 54.000 -0.095 0.000 0.831 238 D CB -0.242 40.516 40.800 -0.072 0.000 0.962 238 D HN 1.601 nan 8.370 nan 0.000 0.502 239 G N 0.083 108.783 108.800 -0.166 0.000 2.232 239 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.226 239 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.226 239 G C 0.555 175.309 174.900 -0.244 0.000 0.996 239 G CA 0.325 45.338 45.100 -0.146 0.000 0.626 239 G HN 0.787 nan 8.290 nan 0.000 0.509 240 T N -1.197 113.169 114.554 -0.314 0.000 2.897 240 T HA 0.784 5.128 4.350 -0.010 0.000 0.278 240 T C -0.129 174.095 174.700 -0.794 0.000 0.981 240 T CA -0.630 61.277 62.100 -0.322 0.000 0.973 240 T CB 1.939 70.741 68.868 -0.110 0.000 1.092 240 T HN 0.430 nan 8.240 nan 0.000 0.543 241 F N -0.293 119.414 119.950 -0.404 0.000 2.593 241 F HA 0.599 5.122 4.527 -0.007 0.000 0.320 241 F C 0.408 175.629 175.800 -0.966 0.000 1.060 241 F CA -1.004 56.607 58.000 -0.647 0.000 0.940 241 F CB 2.395 40.996 39.000 -0.665 0.000 1.268 241 F HN 0.570 nan 8.300 nan 0.000 0.475 242 Q N 1.215 120.869 119.800 -0.243 0.000 2.451 242 Q HA 0.684 5.017 4.340 -0.010 0.000 0.281 242 Q C -1.339 174.855 176.000 0.323 0.000 1.099 242 Q CA -1.327 54.532 55.803 0.093 0.000 0.806 242 Q CB 3.765 32.637 28.738 0.223 0.000 1.419 242 Q HN 0.509 nan 8.270 nan 0.000 0.427 243 K N 1.210 121.895 120.400 0.475 0.000 2.610 243 K HA 0.418 4.732 4.320 -0.010 0.000 0.278 243 K C -2.086 174.669 176.600 0.258 0.000 0.964 243 K CA -0.576 55.878 56.287 0.280 0.000 0.859 243 K CB 1.952 34.628 32.500 0.293 0.000 1.434 243 K HN 0.802 nan 8.250 nan 0.000 0.410 244 W N 0.591 121.832 121.300 -0.099 0.000 3.167 244 W HA 0.792 5.453 4.660 0.001 0.000 0.324 244 W C -2.082 174.330 176.519 -0.180 0.000 1.230 244 W CA -0.978 56.184 57.345 -0.304 0.000 1.184 244 W CB 1.329 30.249 29.460 -0.901 0.000 1.414 244 W HN 0.682 nan 8.180 nan 0.000 0.551 245 A N 1.622 124.644 122.820 0.337 0.000 2.381 245 A HA 0.853 5.167 4.320 -0.010 0.000 0.299 245 A C -1.215 176.813 177.584 0.739 0.000 1.049 245 A CA -0.387 51.906 52.037 0.426 0.000 0.715 245 A CB 1.247 20.389 19.000 0.236 0.000 1.222 245 A HN 1.287 nan 8.150 nan 0.000 0.428 246 A N 0.949 124.153 122.820 0.640 0.000 2.350 246 A HA 0.927 5.241 4.320 -0.010 0.000 0.318 246 A C -0.937 176.574 177.584 -0.122 0.000 1.132 246 A CA -0.710 51.511 52.037 0.308 0.000 0.811 246 A CB 1.717 20.812 19.000 0.158 0.000 1.313 246 A HN 2.081 nan 8.150 nan 0.000 0.454 247 V N 0.854 120.467 119.914 -0.502 0.000 2.891 247 V HA 0.511 4.625 4.120 -0.010 0.000 0.304 247 V C -1.312 174.455 176.094 -0.545 0.000 1.171 247 V CA -0.452 61.439 62.300 -0.683 0.000 0.943 247 V CB 2.171 33.218 31.823 -1.293 0.000 1.037 247 V HN 0.827 nan 8.190 nan 0.000 0.427 248 V N 7.009 126.689 119.914 -0.390 0.000 2.406 248 V HA 0.588 4.702 4.120 -0.010 0.000 0.272 248 V C 0.097 175.960 176.094 -0.385 0.000 1.043 248 V CA 0.029 62.134 62.300 -0.325 0.000 0.915 248 V CB 1.330 33.038 31.823 -0.192 0.000 0.988 248 V HN 0.915 nan 8.190 nan 0.000 0.466 249 V N 4.016 123.664 119.914 -0.443 0.000 3.001 249 V HA 0.788 4.902 4.120 -0.010 0.000 0.314 249 V C -2.921 173.048 176.094 -0.208 0.000 1.099 249 V CA -2.916 59.103 62.300 -0.469 0.000 0.989 249 V CB 2.313 33.622 31.823 -0.856 0.000 1.040 249 V HN 0.633 nan 8.190 nan 0.000 0.434 250 P HA 0.289 nan 4.420 nan 0.000 0.280 250 P C -0.272 177.033 177.300 0.009 0.000 1.244 250 P CA 0.163 63.265 63.100 0.003 0.000 0.784 250 P CB 1.017 32.749 31.700 0.053 0.000 0.913 251 S N 2.413 118.125 115.700 0.020 0.000 2.525 251 S HA 0.342 4.806 4.470 -0.010 0.000 0.285 251 S C 1.443 176.084 174.600 0.069 0.000 1.283 251 S CA 1.377 59.602 58.200 0.042 0.000 1.072 251 S CB -1.148 62.074 63.200 0.038 0.000 0.867 251 S HN 0.843 nan 8.310 nan 0.000 0.492 252 G N 4.024 112.878 108.800 0.089 0.000 2.195 252 G HA2 -0.148 3.806 3.960 -0.010 0.000 0.224 252 G HA3 -0.148 3.806 3.960 -0.010 0.000 0.224 252 G C 0.387 175.359 174.900 0.119 0.000 0.990 252 G CA 0.050 45.208 45.100 0.097 0.000 0.639 252 G HN 0.622 nan 8.290 nan 0.000 0.514 253 Q N -0.021 119.860 119.800 0.135 0.000 2.172 253 Q HA 0.317 4.651 4.340 -0.010 0.000 0.217 253 Q C 1.558 177.733 176.000 0.291 0.000 0.832 253 Q CA 0.307 56.226 55.803 0.194 0.000 1.010 253 Q CB 0.682 29.545 28.738 0.209 0.000 1.133 253 Q HN 0.604 nan 8.270 nan 0.000 0.489 254 E N 1.205 121.547 120.200 0.237 0.000 2.160 254 E HA -0.224 4.120 4.350 -0.010 0.000 0.195 254 E C 1.762 178.606 176.600 0.407 0.000 0.991 254 E CA 1.131 57.700 56.400 0.281 0.000 0.810 254 E CB 0.035 29.905 29.700 0.284 0.000 0.742 254 E HN 0.371 nan 8.360 nan 0.000 0.466 255 Q N 0.541 120.534 119.800 0.321 0.000 2.181 255 Q HA -0.185 4.149 4.340 -0.010 0.000 0.205 255 Q C 1.771 177.903 176.000 0.220 0.000 0.980 255 Q CA 1.231 57.183 55.803 0.249 0.000 0.862 255 Q CB 0.062 28.898 28.738 0.164 0.000 0.905 255 Q HN 0.213 nan 8.270 nan 0.000 0.429 256 R N -0.888 119.739 120.500 0.212 0.000 2.189 256 R HA -0.073 4.261 4.340 -0.010 0.000 0.223 256 R C -0.066 176.201 176.300 -0.054 0.000 1.092 256 R CA 0.449 56.564 56.100 0.025 0.000 0.989 256 R CB 0.060 30.278 30.300 -0.135 0.000 0.876 256 R HN 0.189 nan 8.270 nan 0.000 0.457 257 Y N 0.717 121.126 120.300 0.182 0.000 2.313 257 Y HA 0.184 4.726 4.550 -0.012 0.000 0.332 257 Y C 0.551 176.686 175.900 0.392 0.000 1.071 257 Y CA -0.634 57.634 58.100 0.281 0.000 1.169 257 Y CB 1.480 40.056 38.460 0.194 0.000 1.192 257 Y HN -0.107 nan 8.280 nan 0.000 0.487 258 T N -0.511 114.359 114.554 0.526 0.000 2.886 258 T HA 0.444 4.788 4.350 -0.010 0.000 0.292 258 T C -1.005 173.712 174.700 0.027 0.000 1.012 258 T CA -0.867 61.377 62.100 0.241 0.000 0.982 258 T CB 1.101 70.018 68.868 0.081 0.000 1.018 258 T HN 0.770 nan 8.240 nan 0.000 0.451 259 c N 4.728 123.062 118.600 -0.442 0.000 2.295 259 c HA 0.544 5.108 4.570 -0.010 0.000 0.331 259 c C -0.236 173.510 174.090 -0.573 0.000 1.280 259 c CA -0.418 55.435 56.329 -0.793 0.000 1.746 259 c CB -1.020 40.837 42.510 -1.087 0.000 2.328 259 c HN 0.988 nan 8.230 nan 0.000 0.521 260 H N 4.769 123.681 119.070 -0.263 0.000 2.504 260 H HA 0.461 5.010 4.556 -0.011 0.000 0.322 260 H C -0.641 174.598 175.328 -0.148 0.000 1.055 260 H CA -0.305 55.655 56.048 -0.147 0.000 1.231 260 H CB 1.657 31.368 29.762 -0.084 0.000 1.417 260 H HN 0.509 nan 8.280 nan 0.000 0.472 261 V N 4.297 124.185 119.914 -0.043 0.000 2.417 261 V HA 0.215 4.329 4.120 -0.010 0.000 0.291 261 V C -0.113 175.965 176.094 -0.028 0.000 1.024 261 V CA -0.754 61.507 62.300 -0.064 0.000 0.861 261 V CB 1.744 33.512 31.823 -0.091 0.000 0.985 261 V HN 0.732 nan 8.190 nan 0.000 0.436 262 Q N 4.029 123.807 119.800 -0.036 0.000 2.330 262 Q HA 0.593 4.927 4.340 -0.010 0.000 0.269 262 Q C -1.024 174.976 176.000 -0.001 0.000 1.022 262 Q CA -0.488 55.305 55.803 -0.018 0.000 0.796 262 Q CB 2.350 31.070 28.738 -0.032 0.000 1.271 262 Q HN 0.829 nan 8.270 nan 0.000 0.450 263 H N 1.191 120.200 119.070 -0.102 0.000 3.064 263 H HA 0.075 4.625 4.556 -0.011 0.000 0.352 263 H C -0.295 175.000 175.328 -0.054 0.000 1.260 263 H CA -0.300 55.682 56.048 -0.111 0.000 1.160 263 H CB 2.117 31.785 29.762 -0.157 0.000 1.879 263 H HN 0.839 nan 8.280 nan 0.000 0.544 264 E N 1.938 121.890 120.200 -0.412 0.000 2.265 264 E HA -0.076 4.268 4.350 -0.010 0.000 0.196 264 E C 1.326 177.958 176.600 0.053 0.000 0.996 264 E CA 1.093 57.383 56.400 -0.182 0.000 0.832 264 E CB -0.099 29.441 29.700 -0.266 0.000 0.756 264 E HN 0.752 nan 8.360 nan 0.000 0.491 265 G N 0.264 109.264 108.800 0.332 0.000 2.813 265 G HA2 0.046 4.000 3.960 -0.010 0.000 0.209 265 G HA3 0.046 4.000 3.960 -0.010 0.000 0.209 265 G C 0.549 175.556 174.900 0.179 0.000 1.150 265 G CA -0.203 45.078 45.100 0.301 0.000 0.785 265 G HN 0.039 nan 8.290 nan 0.000 0.535 266 L N 1.691 123.006 121.223 0.153 0.000 2.276 266 L HA 0.295 4.629 4.340 -0.010 0.000 0.286 266 L C -1.059 175.845 176.870 0.058 0.000 1.024 266 L CA -1.825 53.066 54.840 0.085 0.000 0.826 266 L CB 2.155 44.255 42.059 0.067 0.000 1.211 266 L HN -0.071 nan 8.230 nan 0.000 0.422 267 P HA -0.096 nan 4.420 nan 0.000 0.222 267 P C 0.188 177.503 177.300 0.026 0.000 1.147 267 P CA 1.075 64.196 63.100 0.035 0.000 0.790 267 P CB 0.157 31.878 31.700 0.034 0.000 0.780 268 K N 0.039 120.455 120.400 0.026 0.000 2.523 268 K HA 0.576 4.890 4.320 -0.010 0.000 0.257 268 K C -3.194 173.421 176.600 0.025 0.000 0.932 268 K CA -1.837 54.463 56.287 0.022 0.000 0.812 268 K CB -0.045 32.468 32.500 0.022 0.000 1.326 268 K HN -0.201 nan 8.250 nan 0.000 0.433 269 P HA 0.192 nan 4.420 nan 0.000 0.266 269 P C -0.549 176.770 177.300 0.031 0.000 1.195 269 P CA -0.392 62.728 63.100 0.033 0.000 0.768 269 P CB 0.453 32.183 31.700 0.050 0.000 0.838 270 L N 2.536 123.765 121.223 0.010 0.000 2.312 270 L HA 0.355 4.689 4.340 -0.010 0.000 0.281 270 L C 0.029 176.850 176.870 -0.081 0.000 1.070 270 L CA 0.038 54.865 54.840 -0.022 0.000 0.805 270 L CB 1.047 43.089 42.059 -0.029 0.000 1.174 270 L HN 0.342 nan 8.230 nan 0.000 0.434 271 T N 5.280 119.767 114.554 -0.112 0.000 2.809 271 T HA 0.528 4.872 4.350 -0.010 0.000 0.284 271 T C -0.442 174.157 174.700 -0.169 0.000 0.992 271 T CA -0.389 61.559 62.100 -0.254 0.000 0.957 271 T CB 0.925 69.680 68.868 -0.187 0.000 0.942 271 T HN 0.292 nan 8.240 nan 0.000 0.439 272 L N 3.336 124.437 121.223 -0.204 0.000 2.346 272 L HA 0.716 5.050 4.340 -0.010 0.000 0.276 272 L C 0.141 177.005 176.870 -0.010 0.000 1.006 272 L CA -0.933 53.860 54.840 -0.078 0.000 0.817 272 L CB 1.961 43.984 42.059 -0.060 0.000 1.272 272 L HN 0.385 nan 8.230 nan 0.000 0.421 273 R N 2.248 122.795 120.500 0.078 0.000 2.651 273 R HA 0.289 4.623 4.340 -0.010 0.000 0.278 273 R C -1.139 175.293 176.300 0.221 0.000 1.010 273 R CA -0.568 55.637 56.100 0.176 0.000 0.896 273 R CB 2.403 32.775 30.300 0.120 0.000 1.211 273 R HN 0.682 nan 8.270 nan 0.000 0.456 274 W N 0.000 121.386 121.300 0.144 0.000 2.388 274 W HA 0.000 4.654 4.660 -0.010 0.000 0.303 274 W CA 0.000 57.412 57.345 0.112 0.000 1.226 274 W CB 0.000 29.545 29.460 0.142 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535