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 1duy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.943 3.960 -0.028 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.124 45.100 0.040 0.000 0.502 2 S N 0.475 116.102 115.700 -0.122 0.000 2.579 2 S HA 0.580 5.033 4.470 -0.028 0.000 0.275 2 S C -0.501 173.841 174.600 -0.431 0.000 1.345 2 S CA -0.104 58.012 58.200 -0.140 0.000 1.031 2 S CB 0.285 63.435 63.200 -0.083 0.000 0.892 2 S HN 0.499 nan 8.310 nan 0.000 0.529 3 H N -0.085 118.959 119.070 -0.043 0.000 2.946 3 H HA 0.610 5.147 4.556 -0.031 0.000 0.365 3 H C -0.563 174.742 175.328 -0.038 0.000 1.197 3 H CA -0.646 55.360 56.048 -0.070 0.000 1.131 3 H CB 1.999 31.643 29.762 -0.196 0.000 1.849 3 H HN 0.710 nan 8.280 nan 0.000 0.555 4 S N 1.175 116.961 115.700 0.144 0.000 2.618 4 S HA 0.661 5.114 4.470 -0.028 0.000 0.277 4 S C -0.820 173.877 174.600 0.162 0.000 1.138 4 S CA -0.957 57.322 58.200 0.130 0.000 0.844 4 S CB 2.764 66.028 63.200 0.107 0.000 1.127 4 S HN 0.460 nan 8.310 nan 0.000 0.474 5 M N 1.714 121.425 119.600 0.185 0.000 2.213 5 M HA 0.505 4.968 4.480 -0.028 0.000 0.286 5 M C -1.411 174.998 176.300 0.183 0.000 1.008 5 M CA -0.102 55.333 55.300 0.226 0.000 0.937 5 M CB 2.249 35.019 32.600 0.283 0.000 1.600 5 M HN 0.942 nan 8.290 nan 0.000 0.450 6 R N 2.435 122.983 120.500 0.079 0.000 2.584 6 R HA 0.495 4.818 4.340 -0.028 0.000 0.276 6 R C -2.001 174.025 176.300 -0.457 0.000 1.046 6 R CA -0.655 55.352 56.100 -0.155 0.000 0.906 6 R CB 2.661 32.807 30.300 -0.256 0.000 1.215 6 R HN 0.534 nan 8.270 nan 0.000 0.449 7 Y N 2.018 122.001 120.300 -0.530 0.000 2.352 7 Y HA 0.461 5.000 4.550 -0.018 0.000 0.339 7 Y C -0.481 174.722 175.900 -1.161 0.000 0.992 7 Y CA -0.423 57.232 58.100 -0.741 0.000 1.100 7 Y CB 1.250 39.270 38.460 -0.734 0.000 1.192 7 Y HN 0.373 nan 8.280 nan 0.000 0.458 8 F N 3.711 123.270 119.950 -0.652 0.000 2.507 8 F HA 0.600 5.179 4.527 0.086 0.000 0.325 8 F C -1.114 174.166 175.800 -0.867 0.000 1.116 8 F CA -1.083 56.599 58.000 -0.529 0.000 0.930 8 F CB 1.144 39.995 39.000 -0.249 0.000 1.146 8 F HN 0.201 nan 8.300 nan 0.000 0.447 9 F N 0.654 120.591 119.950 -0.022 0.000 2.529 9 F HA 0.622 5.143 4.527 -0.010 0.000 0.320 9 F C -0.210 175.463 175.800 -0.212 0.000 1.118 9 F CA -0.867 56.998 58.000 -0.224 0.000 0.915 9 F CB 2.348 41.217 39.000 -0.218 0.000 1.161 9 F HN 0.221 nan 8.300 nan 0.000 0.445 10 T N 1.382 115.841 114.554 -0.158 0.000 2.841 10 T HA 0.493 4.826 4.350 -0.028 0.000 0.285 10 T C -0.927 173.751 174.700 -0.038 0.000 0.991 10 T CA -0.799 61.265 62.100 -0.060 0.000 0.966 10 T CB 1.690 70.526 68.868 -0.053 0.000 0.962 10 T HN 0.510 nan 8.240 nan 0.000 0.438 11 S N 2.311 118.086 115.700 0.125 0.000 2.532 11 S HA 0.735 5.188 4.470 -0.028 0.000 0.299 11 S C -1.013 173.708 174.600 0.201 0.000 1.105 11 S CA -0.524 57.827 58.200 0.250 0.000 1.018 11 S CB 0.736 64.179 63.200 0.405 0.000 1.021 11 S HN 0.497 nan 8.310 nan 0.000 0.483 12 V N 4.719 124.733 119.914 0.166 0.000 2.482 12 V HA 0.453 4.556 4.120 -0.028 0.000 0.295 12 V C 0.108 176.274 176.094 0.121 0.000 1.026 12 V CA -0.925 61.449 62.300 0.123 0.000 0.856 12 V CB 1.638 33.503 31.823 0.069 0.000 1.001 12 V HN 0.987 nan 8.190 nan 0.000 0.424 13 S N 5.004 120.783 115.700 0.132 0.000 2.562 13 S HA 0.440 4.893 4.470 -0.028 0.000 0.281 13 S C 0.088 174.736 174.600 0.080 0.000 1.333 13 S CA -0.527 57.745 58.200 0.120 0.000 1.052 13 S CB 0.602 63.895 63.200 0.155 0.000 0.884 13 S HN 0.699 nan 8.310 nan 0.000 0.506 14 R N 1.995 122.537 120.500 0.069 0.000 2.724 14 R HA 0.279 4.602 4.340 -0.028 0.000 0.284 14 R C -2.878 173.449 176.300 0.044 0.000 1.481 14 R CA -1.858 54.270 56.100 0.047 0.000 1.652 14 R CB 0.534 30.860 30.300 0.042 0.000 1.175 14 R HN 0.487 nan 8.270 nan 0.000 0.613 15 P HA -0.117 nan 4.420 nan 0.000 0.251 15 P C 0.885 178.204 177.300 0.031 0.000 1.154 15 P CA 1.421 64.548 63.100 0.045 0.000 0.805 15 P CB 0.469 32.197 31.700 0.047 0.000 0.759 16 G N 3.908 112.726 108.800 0.030 0.000 2.363 16 G HA2 -0.335 3.608 3.960 -0.028 0.000 0.238 16 G HA3 -0.335 3.608 3.960 -0.028 0.000 0.238 16 G C 0.692 175.604 174.900 0.021 0.000 1.062 16 G CA -0.318 44.796 45.100 0.023 0.000 0.629 16 G HN 0.551 nan 8.290 nan 0.000 0.514 17 R N 1.431 121.944 120.500 0.022 0.000 4.031 17 R HA 0.480 4.803 4.340 -0.028 0.000 0.269 17 R C 1.279 177.593 176.300 0.024 0.000 1.668 17 R CA 0.531 56.642 56.100 0.019 0.000 1.432 17 R CB -0.233 30.076 30.300 0.016 0.000 1.374 17 R HN 1.473 nan 8.270 nan 0.000 0.681 18 G N 0.932 109.747 108.800 0.025 0.000 2.615 18 G HA2 -0.236 3.708 3.960 -0.028 0.000 0.218 18 G HA3 -0.236 3.708 3.960 -0.028 0.000 0.218 18 G C -0.538 174.385 174.900 0.038 0.000 1.339 18 G CA -0.829 44.289 45.100 0.029 0.000 0.884 18 G HN 0.275 nan 8.290 nan 0.000 0.559 19 E N 1.848 122.073 120.200 0.042 0.000 2.408 19 E HA 0.312 4.646 4.350 -0.028 0.000 0.259 19 E C -1.695 174.948 176.600 0.072 0.000 1.110 19 E CA -0.690 55.742 56.400 0.054 0.000 0.929 19 E CB 0.486 30.218 29.700 0.054 0.000 0.971 19 E HN 0.426 nan 8.360 nan 0.000 0.438 20 P HA 0.114 nan 4.420 nan 0.000 0.271 20 P C -0.293 177.094 177.300 0.146 0.000 1.218 20 P CA -0.217 62.953 63.100 0.118 0.000 0.780 20 P CB 0.621 32.406 31.700 0.141 0.000 0.901 21 R N 2.274 122.858 120.500 0.140 0.000 2.438 21 R HA 0.417 4.740 4.340 -0.028 0.000 0.287 21 R C -1.237 175.210 176.300 0.244 0.000 1.077 21 R CA -0.092 56.096 56.100 0.148 0.000 1.034 21 R CB -0.245 30.105 30.300 0.083 0.000 0.993 21 R HN 0.448 nan 8.270 nan 0.000 0.459 22 F N 5.877 125.878 119.950 0.085 0.000 2.539 22 F HA 0.553 5.072 4.527 -0.014 0.000 0.318 22 F C -1.423 174.453 175.800 0.127 0.000 1.135 22 F CA -0.862 57.212 58.000 0.122 0.000 0.915 22 F CB 1.160 40.271 39.000 0.184 0.000 1.176 22 F HN 0.386 nan 8.300 nan 0.000 0.440 23 I N 5.788 126.066 120.570 -0.487 0.000 2.478 23 I HA 0.658 4.811 4.170 -0.028 0.000 0.287 23 I C -0.839 174.954 176.117 -0.540 0.000 1.042 23 I CA -0.857 60.215 61.300 -0.381 0.000 1.067 23 I CB 1.838 39.724 38.000 -0.190 0.000 1.233 23 I HN 0.773 nan 8.210 nan 0.000 0.431 24 A N 6.480 129.090 122.820 -0.350 0.000 2.365 24 A HA 0.916 5.220 4.320 -0.028 0.000 0.318 24 A C -0.795 176.675 177.584 -0.190 0.000 1.091 24 A CA -0.549 51.300 52.037 -0.312 0.000 0.763 24 A CB 1.817 20.776 19.000 -0.068 0.000 1.248 24 A HN 0.598 nan 8.150 nan 0.000 0.442 25 V N -0.810 118.966 119.914 -0.231 0.000 2.971 25 V HA 0.986 5.089 4.120 -0.028 0.000 0.309 25 V C -0.089 175.906 176.094 -0.166 0.000 1.130 25 V CA -0.079 62.122 62.300 -0.164 0.000 0.964 25 V CB 1.510 33.289 31.823 -0.073 0.000 1.029 25 V HN 1.597 nan 8.190 nan 0.000 0.427 26 G N 1.703 110.250 108.800 -0.422 0.000 2.566 26 G HA2 0.731 4.674 3.960 -0.028 0.000 0.311 26 G HA3 0.731 4.674 3.960 -0.028 0.000 0.311 26 G C -2.040 172.611 174.900 -0.415 0.000 1.322 26 G CA -0.668 44.008 45.100 -0.707 0.000 0.969 26 G HN 0.707 nan 8.290 nan 0.000 0.490 27 Y N 0.090 120.424 120.300 0.056 0.000 2.536 27 Y HA 0.596 5.129 4.550 -0.029 0.000 0.347 27 Y C -0.142 176.016 175.900 0.429 0.000 1.000 27 Y CA -0.851 57.470 58.100 0.368 0.000 1.051 27 Y CB 2.955 41.594 38.460 0.298 0.000 1.259 27 Y HN 0.377 nan 8.280 nan 0.000 0.468 28 V N 3.450 123.687 119.914 0.538 0.000 2.407 28 V HA 0.318 4.421 4.120 -0.028 0.000 0.291 28 V C -0.408 175.900 176.094 0.358 0.000 1.018 28 V CA -0.867 61.614 62.300 0.300 0.000 0.842 28 V CB 0.902 32.783 31.823 0.096 0.000 0.996 28 V HN 0.970 nan 8.190 nan 0.000 0.426 29 D N 3.244 123.819 120.400 0.291 0.000 3.608 29 D HA -0.228 4.396 4.640 -0.028 0.000 0.152 29 D C 0.492 176.976 176.300 0.306 0.000 0.971 29 D CA 1.713 55.865 54.000 0.254 0.000 1.072 29 D CB -0.280 40.700 40.800 0.301 0.000 0.507 29 D HN 0.701 nan 8.370 nan 0.000 0.520 30 D N 0.514 121.130 120.400 0.361 0.000 2.358 30 D HA 0.130 4.753 4.640 -0.028 0.000 0.224 30 D C -0.221 176.523 176.300 0.740 0.000 1.123 30 D CA 0.446 54.712 54.000 0.443 0.000 0.833 30 D CB 0.149 41.105 40.800 0.259 0.000 0.946 30 D HN 0.042 nan 8.370 nan 0.000 0.505 31 T N 1.095 116.056 114.554 0.680 0.000 2.772 31 T HA 0.173 4.506 4.350 -0.028 0.000 0.288 31 T C 0.051 174.961 174.700 0.351 0.000 0.994 31 T CA -0.557 61.844 62.100 0.501 0.000 0.951 31 T CB 2.238 71.349 68.868 0.405 0.000 0.933 31 T HN 0.007 nan 8.240 nan 0.000 0.447 32 Q N 2.701 122.466 119.800 -0.059 0.000 2.352 32 Q HA 0.290 4.614 4.340 -0.028 0.000 0.260 32 Q C -0.143 175.761 176.000 -0.161 0.000 0.976 32 Q CA -0.171 55.235 55.803 -0.662 0.000 0.881 32 Q CB 0.344 28.506 28.738 -0.959 0.000 1.235 32 Q HN 0.792 nan 8.270 nan 0.000 0.419 33 F N 2.167 121.891 119.950 -0.378 0.000 2.831 33 F HA 0.346 4.851 4.527 -0.036 0.000 0.334 33 F C -0.619 175.024 175.800 -0.262 0.000 1.071 33 F CA -0.248 57.510 58.000 -0.403 0.000 1.172 33 F CB 0.215 38.850 39.000 -0.609 0.000 1.054 33 F HN 0.249 nan 8.300 nan 0.000 0.572 34 V N 0.053 119.581 119.914 -0.644 0.000 3.206 34 V HA 0.847 4.950 4.120 -0.028 0.000 0.305 34 V C -0.974 174.970 176.094 -0.249 0.000 1.257 34 V CA -1.181 60.931 62.300 -0.314 0.000 1.057 34 V CB 1.989 33.670 31.823 -0.238 0.000 1.075 34 V HN 0.617 nan 8.190 nan 0.000 0.443 35 R N 1.049 121.506 120.500 -0.071 0.000 2.663 35 R HA 0.792 5.115 4.340 -0.028 0.000 0.267 35 R C -2.549 173.816 176.300 0.109 0.000 1.038 35 R CA -0.637 55.439 56.100 -0.041 0.000 0.886 35 R CB 2.014 32.256 30.300 -0.097 0.000 1.249 35 R HN 1.005 nan 8.270 nan 0.000 0.463 36 F N 1.783 121.708 119.950 -0.041 0.000 2.573 36 F HA 0.417 4.925 4.527 -0.032 0.000 0.316 36 F C -1.763 174.048 175.800 0.019 0.000 1.148 36 F CA -0.603 57.417 58.000 0.033 0.000 0.940 36 F CB 2.257 41.336 39.000 0.131 0.000 1.214 36 F HN 0.740 nan 8.300 nan 0.000 0.448 37 D N 2.682 122.703 120.400 -0.631 0.000 2.593 37 D HA 0.232 4.855 4.640 -0.028 0.000 0.251 37 D C 0.583 176.557 176.300 -0.543 0.000 1.140 37 D CA -0.083 53.684 54.000 -0.388 0.000 0.855 37 D CB 2.063 42.715 40.800 -0.247 0.000 1.267 37 D HN 0.470 nan 8.370 nan 0.000 0.532 38 S N 2.480 118.089 115.700 -0.152 0.000 2.419 38 S HA -0.156 4.297 4.470 -0.028 0.000 0.233 38 S C 0.976 175.548 174.600 -0.047 0.000 1.016 38 S CA 0.785 58.988 58.200 0.006 0.000 0.974 38 S CB 0.027 63.390 63.200 0.273 0.000 0.786 38 S HN 0.413 nan 8.310 nan 0.000 0.492 39 D N 1.858 122.218 120.400 -0.066 0.000 2.340 39 D HA 0.462 5.085 4.640 -0.028 0.000 0.220 39 D C 0.694 176.943 176.300 -0.084 0.000 1.039 39 D CA 0.429 54.399 54.000 -0.050 0.000 0.866 39 D CB 0.256 41.037 40.800 -0.032 0.000 0.913 39 D HN 0.599 nan 8.370 nan 0.000 0.523 40 A N 0.096 122.827 122.820 -0.148 0.000 2.271 40 A HA 0.626 4.929 4.320 -0.028 0.000 0.288 40 A C 1.493 179.008 177.584 -0.115 0.000 1.094 40 A CA 0.161 52.112 52.037 -0.144 0.000 0.828 40 A CB 0.817 19.697 19.000 -0.200 0.000 1.091 40 A HN 0.106 nan 8.150 nan 0.000 0.493 41 A N 0.611 123.379 122.820 -0.087 0.000 1.898 41 A HA -0.041 4.262 4.320 -0.028 0.000 0.216 41 A C 2.464 180.019 177.584 -0.050 0.000 1.181 41 A CA 2.351 54.353 52.037 -0.058 0.000 0.620 41 A CB -1.271 17.700 19.000 -0.048 0.000 0.819 41 A HN 1.689 nan 8.150 nan 0.000 0.442 42 S N -1.845 113.817 115.700 -0.064 0.000 2.359 42 S HA -0.246 4.208 4.470 -0.028 0.000 0.224 42 S C 0.985 175.591 174.600 0.011 0.000 1.035 42 S CA 1.542 59.722 58.200 -0.034 0.000 1.018 42 S CB -0.381 62.790 63.200 -0.048 0.000 0.876 42 S HN 0.575 nan 8.310 nan 0.000 0.448 43 Q N 0.218 120.007 119.800 -0.017 0.000 2.502 43 Q HA -0.104 4.219 4.340 -0.028 0.000 0.273 43 Q C -0.546 175.678 176.000 0.374 0.000 1.127 43 Q CA 0.922 56.803 55.803 0.130 0.000 0.952 43 Q CB -1.599 27.224 28.738 0.142 0.000 1.333 43 Q HN 0.787 nan 8.270 nan 0.000 0.494 44 R N -0.619 120.062 120.500 0.301 0.000 2.808 44 R HA 0.588 4.911 4.340 -0.028 0.000 0.272 44 R C -0.057 176.523 176.300 0.467 0.000 0.995 44 R CA -1.206 55.117 56.100 0.371 0.000 0.917 44 R CB 1.045 31.448 30.300 0.171 0.000 1.217 44 R HN 0.086 nan 8.270 nan 0.000 0.471 45 M N 1.854 121.730 119.600 0.460 0.000 2.228 45 M HA 0.109 4.573 4.480 -0.028 0.000 0.351 45 M C -0.780 175.717 176.300 0.328 0.000 1.233 45 M CA 1.087 56.655 55.300 0.447 0.000 1.129 45 M CB 0.455 33.271 32.600 0.360 0.000 1.604 45 M HN 0.418 nan 8.290 nan 0.000 0.457 46 E N 5.924 126.232 120.200 0.180 0.000 2.312 46 E HA 0.561 4.894 4.350 -0.028 0.000 0.267 46 E C -2.631 173.916 176.600 -0.088 0.000 0.894 46 E CA -2.164 54.159 56.400 -0.128 0.000 0.773 46 E CB 1.487 31.102 29.700 -0.143 0.000 1.241 46 E HN 0.480 nan 8.360 nan 0.000 0.432 47 P HA 0.193 nan 4.420 nan 0.000 0.279 47 P C -0.294 176.927 177.300 -0.132 0.000 1.239 47 P CA -0.385 62.666 63.100 -0.082 0.000 0.789 47 P CB 1.117 32.697 31.700 -0.201 0.000 0.933 48 R N 0.848 121.263 120.500 -0.140 0.000 2.549 48 R HA 0.484 4.807 4.340 -0.028 0.000 0.344 48 R C 0.031 176.218 176.300 -0.188 0.000 0.979 48 R CA -0.282 55.716 56.100 -0.169 0.000 1.140 48 R CB 0.730 30.914 30.300 -0.192 0.000 1.377 48 R HN 0.558 nan 8.270 nan 0.000 0.541 49 A N 0.914 123.574 122.820 -0.266 0.000 2.422 49 A HA 0.606 4.910 4.320 -0.028 0.000 0.302 49 A C -2.242 175.113 177.584 -0.382 0.000 1.041 49 A CA -1.343 50.475 52.037 -0.365 0.000 0.708 49 A CB 1.960 20.566 19.000 -0.658 0.000 1.257 49 A HN -0.181 nan 8.150 nan 0.000 0.414 50 P HA -0.196 nan 4.420 nan 0.000 0.216 50 P C 1.505 178.793 177.300 -0.019 0.000 1.157 50 P CA 2.133 65.197 63.100 -0.061 0.000 0.880 50 P CB -0.131 31.594 31.700 0.041 0.000 0.791 51 W N -0.580 120.734 121.300 0.023 0.000 2.392 51 W HA -0.032 4.605 4.660 -0.038 0.000 0.279 51 W C 1.429 177.979 176.519 0.052 0.000 1.225 51 W CA 0.293 57.653 57.345 0.025 0.000 1.233 51 W CB -1.583 27.873 29.460 -0.006 0.000 1.122 51 W HN -0.055 nan 8.180 nan 0.000 0.561 52 I N 1.513 121.886 120.570 -0.329 0.000 3.578 52 I HA -0.000 4.153 4.170 -0.028 0.000 0.295 52 I C 2.098 178.341 176.117 0.210 0.000 1.280 52 I CA 0.813 62.031 61.300 -0.136 0.000 1.347 52 I CB -0.406 37.330 38.000 -0.441 0.000 1.051 52 I HN -0.160 nan 8.210 nan 0.000 0.460 53 E N -0.114 120.158 120.200 0.120 0.000 2.265 53 E HA -0.170 4.163 4.350 -0.028 0.000 0.196 53 E C 1.381 178.117 176.600 0.227 0.000 0.996 53 E CA 0.644 57.136 56.400 0.152 0.000 0.832 53 E CB 0.127 29.835 29.700 0.013 0.000 0.756 53 E HN 0.414 nan 8.360 nan 0.000 0.491 54 Q N -0.057 119.870 119.800 0.211 0.000 2.280 54 Q HA -0.010 4.313 4.340 -0.028 0.000 0.201 54 Q C 1.113 177.245 176.000 0.219 0.000 0.890 54 Q CA 0.172 56.091 55.803 0.193 0.000 0.947 54 Q CB 0.624 29.444 28.738 0.138 0.000 1.081 54 Q HN 0.183 nan 8.270 nan 0.000 0.502 55 E N 0.781 121.134 120.200 0.255 0.000 2.065 55 E HA -0.113 4.220 4.350 -0.028 0.000 0.201 55 E C 0.680 177.396 176.600 0.194 0.000 1.016 55 E CA 1.366 57.816 56.400 0.084 0.000 0.818 55 E CB -0.095 29.371 29.700 -0.390 0.000 0.749 55 E HN 0.427 nan 8.360 nan 0.000 0.453 56 G N -1.303 107.713 108.800 0.358 0.000 2.428 56 G HA2 -0.079 3.864 3.960 -0.028 0.000 0.681 56 G HA3 -0.079 3.864 3.960 -0.028 0.000 0.681 56 G C -2.219 172.924 174.900 0.405 0.000 1.340 56 G CA -0.260 45.024 45.100 0.307 0.000 0.915 56 G HN -0.069 nan 8.290 nan 0.000 0.645 57 P HA -0.070 nan 4.420 nan 0.000 0.218 57 P C 1.331 178.780 177.300 0.249 0.000 1.149 57 P CA 1.247 64.532 63.100 0.309 0.000 0.817 57 P CB 0.250 32.070 31.700 0.200 0.000 0.785 58 E N -0.286 120.035 120.200 0.201 0.000 2.070 58 E HA -0.220 4.114 4.350 -0.028 0.000 0.197 58 E C 2.081 178.768 176.600 0.145 0.000 1.004 58 E CA 1.298 57.792 56.400 0.158 0.000 0.805 58 E CB -0.961 28.835 29.700 0.159 0.000 0.744 58 E HN 0.256 nan 8.360 nan 0.000 0.451 59 Y N -0.500 119.818 120.300 0.031 0.000 2.089 59 Y HA -0.245 4.286 4.550 -0.031 0.000 0.282 59 Y C 2.253 178.018 175.900 -0.224 0.000 1.139 59 Y CA 2.351 60.375 58.100 -0.127 0.000 1.123 59 Y CB -0.896 37.413 38.460 -0.252 0.000 0.980 59 Y HN 0.054 nan 8.280 nan 0.000 0.493 60 W N 1.015 122.432 121.300 0.196 0.000 2.338 60 W HA -0.219 4.420 4.660 -0.035 0.000 0.304 60 W C 2.200 178.705 176.519 -0.023 0.000 1.212 60 W CA 1.288 58.673 57.345 0.066 0.000 1.264 60 W CB -0.418 29.132 29.460 0.151 0.000 1.142 60 W HN 0.121 nan 8.180 nan 0.000 0.512 61 D N -0.682 119.825 120.400 0.178 0.000 2.117 61 D HA -0.109 4.514 4.640 -0.028 0.000 0.198 61 D C 2.387 178.682 176.300 -0.008 0.000 0.982 61 D CA 1.766 55.822 54.000 0.093 0.000 0.828 61 D CB -1.179 39.673 40.800 0.087 0.000 0.967 61 D HN 0.224 nan 8.370 nan 0.000 0.464 62 G N 1.265 110.024 108.800 -0.067 0.000 2.446 62 G HA2 -0.252 3.691 3.960 -0.028 0.000 0.217 62 G HA3 -0.252 3.691 3.960 -0.028 0.000 0.217 62 G C 1.513 176.284 174.900 -0.215 0.000 1.168 62 G CA 0.598 45.618 45.100 -0.133 0.000 0.771 62 G HN 0.165 nan 8.290 nan 0.000 0.551 63 E N 0.391 120.383 120.200 -0.346 0.000 2.106 63 E HA -0.067 4.267 4.350 -0.028 0.000 0.192 63 E C 2.756 179.238 176.600 -0.197 0.000 0.984 63 E CA 1.216 57.400 56.400 -0.360 0.000 0.806 63 E CB -0.724 28.638 29.700 -0.564 0.000 0.750 63 E HN 0.344 nan 8.360 nan 0.000 0.458 64 T N 1.301 115.805 114.554 -0.084 0.000 2.788 64 T HA -0.145 4.189 4.350 -0.028 0.000 0.268 64 T C 1.931 176.544 174.700 -0.146 0.000 1.044 64 T CA 1.331 63.401 62.100 -0.051 0.000 1.139 64 T CB -0.036 68.880 68.868 0.080 0.000 0.867 64 T HN 0.153 nan 8.240 nan 0.000 0.454 65 R N 1.231 121.665 120.500 -0.111 0.000 2.066 65 R HA -0.039 4.284 4.340 -0.028 0.000 0.232 65 R C 2.231 178.449 176.300 -0.136 0.000 1.131 65 R CA 1.363 57.400 56.100 -0.106 0.000 0.955 65 R CB -0.038 30.218 30.300 -0.073 0.000 0.851 65 R HN 0.287 nan 8.270 nan 0.000 0.432 66 K N -0.072 120.236 120.400 -0.153 0.000 2.148 66 K HA -0.069 4.234 4.320 -0.028 0.000 0.204 66 K C 1.971 178.474 176.600 -0.162 0.000 1.050 66 K CA 1.052 57.261 56.287 -0.130 0.000 0.942 66 K CB -0.083 32.323 32.500 -0.157 0.000 0.724 66 K HN 0.090 nan 8.250 nan 0.000 0.446 67 V N 1.735 121.480 119.914 -0.282 0.000 2.548 67 V HA -0.195 3.908 4.120 -0.028 0.000 0.249 67 V C 1.852 177.713 176.094 -0.388 0.000 1.055 67 V CA 1.638 63.742 62.300 -0.326 0.000 1.065 67 V CB -0.159 31.455 31.823 -0.347 0.000 0.681 67 V HN 0.224 nan 8.190 nan 0.000 0.462 68 K N -0.050 120.085 120.400 -0.442 0.000 2.057 68 K HA -0.065 4.238 4.320 -0.028 0.000 0.206 68 K C 2.279 178.727 176.600 -0.254 0.000 1.050 68 K CA 1.385 57.435 56.287 -0.396 0.000 0.935 68 K CB -0.423 31.928 32.500 -0.248 0.000 0.715 68 K HN 0.535 nan 8.250 nan 0.000 0.439 69 A N 1.082 123.813 122.820 -0.149 0.000 1.908 69 A HA -0.231 4.072 4.320 -0.028 0.000 0.218 69 A C 1.754 179.293 177.584 -0.076 0.000 1.181 69 A CA 1.801 53.783 52.037 -0.091 0.000 0.627 69 A CB -0.841 18.129 19.000 -0.049 0.000 0.818 69 A HN 0.292 nan 8.150 nan 0.000 0.445 70 H N -0.651 118.294 119.070 -0.209 0.000 2.352 70 H HA -0.087 4.453 4.556 -0.028 0.000 0.299 70 H C 2.630 177.806 175.328 -0.254 0.000 1.097 70 H CA 1.487 57.450 56.048 -0.142 0.000 1.311 70 H CB -0.427 29.261 29.762 -0.124 0.000 1.377 70 H HN 0.503 nan 8.280 nan 0.000 0.504 71 S N -0.316 114.988 115.700 -0.660 0.000 2.359 71 S HA -0.243 4.210 4.470 -0.028 0.000 0.223 71 S C 2.121 176.467 174.600 -0.424 0.000 1.039 71 S CA 1.480 58.914 58.200 -1.276 0.000 1.042 71 S CB -0.060 62.525 63.200 -1.025 0.000 0.915 71 S HN 0.368 nan 8.310 nan 0.000 0.439 72 Q N 0.425 120.073 119.800 -0.252 0.000 2.061 72 Q HA -0.098 4.225 4.340 -0.028 0.000 0.204 72 Q C 2.663 178.616 176.000 -0.078 0.000 0.984 72 Q CA 2.162 57.889 55.803 -0.126 0.000 0.846 72 Q CB -1.587 27.087 28.738 -0.106 0.000 0.902 72 Q HN 0.902 nan 8.270 nan 0.000 0.421 73 T N -2.575 111.929 114.554 -0.084 0.000 2.833 73 T HA -0.171 4.162 4.350 -0.028 0.000 0.269 73 T C 1.529 176.185 174.700 -0.074 0.000 1.054 73 T CA 1.630 63.675 62.100 -0.091 0.000 1.135 73 T CB -0.349 68.433 68.868 -0.143 0.000 0.869 73 T HN 0.301 nan 8.240 nan 0.000 0.466 74 H N 0.938 120.004 119.070 -0.006 0.000 2.428 74 H HA 0.197 4.739 4.556 -0.024 0.000 0.296 74 H C 2.520 177.889 175.328 0.068 0.000 1.062 74 H CA 1.569 57.678 56.048 0.100 0.000 1.350 74 H CB -0.137 29.761 29.762 0.227 0.000 1.403 74 H HN 0.438 nan 8.280 nan 0.000 0.533 75 R N 0.430 121.000 120.500 0.117 0.000 2.081 75 R HA -0.100 4.223 4.340 -0.028 0.000 0.235 75 R C 1.651 177.965 176.300 0.024 0.000 1.131 75 R CA 1.481 57.624 56.100 0.072 0.000 0.960 75 R CB -0.497 29.818 30.300 0.025 0.000 0.856 75 R HN 0.140 nan 8.270 nan 0.000 0.436 76 V N 1.844 121.748 119.914 -0.016 0.000 2.427 76 V HA -0.199 3.904 4.120 -0.028 0.000 0.248 76 V C 1.610 177.651 176.094 -0.088 0.000 1.051 76 V CA 2.043 64.311 62.300 -0.054 0.000 1.048 76 V CB -0.459 31.323 31.823 -0.069 0.000 0.666 76 V HN 0.411 nan 8.190 nan 0.000 0.456 77 D N 0.221 120.570 120.400 -0.085 0.000 2.149 77 D HA -0.164 4.459 4.640 -0.028 0.000 0.198 77 D C 2.159 178.372 176.300 -0.145 0.000 0.990 77 D CA 1.203 55.117 54.000 -0.142 0.000 0.839 77 D CB -0.223 40.511 40.800 -0.109 0.000 0.948 77 D HN 0.345 nan 8.370 nan 0.000 0.460 78 L N 0.677 121.888 121.223 -0.021 0.000 2.042 78 L HA -0.147 4.176 4.340 -0.028 0.000 0.210 78 L C 2.594 179.430 176.870 -0.058 0.000 1.076 78 L CA 1.539 56.395 54.840 0.027 0.000 0.749 78 L CB -0.683 41.445 42.059 0.114 0.000 0.893 78 L HN 0.098 nan 8.230 nan 0.000 0.432 79 G N -1.044 107.707 108.800 -0.081 0.000 2.414 79 G HA2 -0.217 3.726 3.960 -0.028 0.000 0.215 79 G HA3 -0.217 3.726 3.960 -0.028 0.000 0.215 79 G C 1.530 176.301 174.900 -0.214 0.000 1.188 79 G CA 1.108 46.144 45.100 -0.107 0.000 0.783 79 G HN 0.273 nan 8.290 nan 0.000 0.537 80 T N 1.670 116.040 114.554 -0.307 0.000 2.653 80 T HA -0.153 4.181 4.350 -0.028 0.000 0.268 80 T C 2.428 176.648 174.700 -0.800 0.000 1.035 80 T CA 1.365 63.130 62.100 -0.559 0.000 1.154 80 T CB -0.317 68.190 68.868 -0.602 0.000 0.862 80 T HN 0.139 nan 8.240 nan 0.000 0.441 81 L N 0.462 121.303 121.223 -0.636 0.000 2.046 81 L HA -0.065 4.258 4.340 -0.028 0.000 0.208 81 L C 2.845 179.574 176.870 -0.235 0.000 1.077 81 L CA 1.370 55.863 54.840 -0.577 0.000 0.747 81 L CB -0.532 40.980 42.059 -0.911 0.000 0.896 81 L HN 0.190 nan 8.230 nan 0.000 0.432 82 R N 0.379 120.768 120.500 -0.186 0.000 2.103 82 R HA -0.176 4.147 4.340 -0.028 0.000 0.242 82 R C 2.154 178.437 176.300 -0.029 0.000 1.142 82 R CA 1.743 57.798 56.100 -0.075 0.000 0.960 82 R CB -0.557 29.699 30.300 -0.073 0.000 0.858 82 R HN 0.382 nan 8.270 nan 0.000 0.439 83 G N -0.142 108.594 108.800 -0.106 0.000 2.434 83 G HA2 -0.252 3.691 3.960 -0.028 0.000 0.214 83 G HA3 -0.252 3.691 3.960 -0.028 0.000 0.214 83 G C 0.941 175.860 174.900 0.031 0.000 1.202 83 G CA 0.561 45.630 45.100 -0.052 0.000 0.788 83 G HN 0.302 nan 8.290 nan 0.000 0.539 84 Y N 0.075 120.265 120.300 -0.183 0.000 2.228 84 Y HA -0.138 4.394 4.550 -0.029 0.000 0.285 84 Y C 1.990 177.641 175.900 -0.414 0.000 1.178 84 Y CA 0.393 58.289 58.100 -0.340 0.000 1.202 84 Y CB -0.747 37.400 38.460 -0.522 0.000 0.974 84 Y HN 0.355 nan 8.280 nan 0.000 0.527 85 Y N -0.926 119.441 120.300 0.112 0.000 2.555 85 Y HA 0.178 4.712 4.550 -0.027 0.000 0.259 85 Y C 0.846 176.780 175.900 0.058 0.000 1.179 85 Y CA -0.610 57.543 58.100 0.088 0.000 1.230 85 Y CB -0.440 38.093 38.460 0.120 0.000 1.146 85 Y HN 0.023 nan 8.280 nan 0.000 0.526 86 N N 1.859 120.641 118.700 0.138 0.000 2.705 86 N HA -0.241 4.483 4.740 -0.028 0.000 0.255 86 N C -0.876 174.698 175.510 0.107 0.000 1.008 86 N CA 0.544 53.649 53.050 0.093 0.000 0.742 86 N CB -0.570 37.963 38.487 0.077 0.000 0.906 86 N HN 0.491 nan 8.380 nan 0.000 0.541 87 Q N -0.205 119.655 119.800 0.100 0.000 2.226 87 Q HA 0.439 4.763 4.340 -0.028 0.000 0.256 87 Q C 0.227 176.273 176.000 0.076 0.000 0.962 87 Q CA -0.742 55.114 55.803 0.089 0.000 0.887 87 Q CB 1.563 30.315 28.738 0.023 0.000 1.282 87 Q HN 0.357 nan 8.270 nan 0.000 0.449 88 S N 0.279 116.043 115.700 0.107 0.000 2.580 88 S HA -0.099 4.355 4.470 -0.028 0.000 0.261 88 S C 0.877 175.540 174.600 0.106 0.000 1.366 88 S CA 0.112 58.370 58.200 0.097 0.000 0.996 88 S CB 0.687 63.945 63.200 0.097 0.000 0.902 88 S HN 0.744 nan 8.310 nan 0.000 0.566 89 E N 1.456 121.704 120.200 0.079 0.000 2.250 89 E HA 0.248 4.582 4.350 -0.028 0.000 0.192 89 E C 1.668 178.318 176.600 0.084 0.000 0.986 89 E CA 1.100 57.545 56.400 0.075 0.000 0.849 89 E CB -0.404 29.325 29.700 0.049 0.000 0.797 89 E HN 0.642 nan 8.360 nan 0.000 0.482 90 A N 0.235 123.100 122.820 0.074 0.000 2.206 90 A HA 0.270 4.574 4.320 -0.028 0.000 0.211 90 A C 1.346 178.964 177.584 0.056 0.000 1.158 90 A CA 0.630 52.700 52.037 0.055 0.000 0.761 90 A CB -0.558 18.465 19.000 0.038 0.000 0.801 90 A HN 0.224 nan 8.150 nan 0.000 0.473 91 G N -0.355 108.509 108.800 0.106 0.000 2.395 91 G HA2 0.413 4.356 3.960 -0.028 0.000 0.283 91 G HA3 0.413 4.356 3.960 -0.028 0.000 0.283 91 G C -0.115 174.782 174.900 -0.006 0.000 1.178 91 G CA 0.152 45.277 45.100 0.043 0.000 0.837 91 G HN 0.197 nan 8.290 nan 0.000 0.518 92 S N 1.219 116.802 115.700 -0.193 0.000 2.475 92 S HA 0.515 4.968 4.470 -0.028 0.000 0.281 92 S C -0.399 173.970 174.600 -0.386 0.000 1.198 92 S CA -0.601 57.515 58.200 -0.141 0.000 1.063 92 S CB 0.169 63.311 63.200 -0.098 0.000 0.972 92 S HN 0.640 nan 8.310 nan 0.000 0.486 93 H N 1.264 120.336 119.070 0.004 0.000 2.834 93 H HA 0.581 5.119 4.556 -0.029 0.000 0.369 93 H C -0.509 174.814 175.328 -0.008 0.000 1.174 93 H CA -0.585 55.428 56.048 -0.058 0.000 1.165 93 H CB 1.960 31.706 29.762 -0.026 0.000 1.820 93 H HN 0.492 nan 8.280 nan 0.000 0.558 94 T N 1.528 116.103 114.554 0.036 0.000 2.848 94 T HA 0.479 4.812 4.350 -0.028 0.000 0.285 94 T C -0.824 173.991 174.700 0.191 0.000 0.995 94 T CA -0.706 61.448 62.100 0.090 0.000 0.970 94 T CB 1.147 70.027 68.868 0.020 0.000 0.976 94 T HN 0.205 nan 8.240 nan 0.000 0.441 95 V N 3.670 123.760 119.914 0.293 0.000 2.495 95 V HA 0.523 4.626 4.120 -0.028 0.000 0.298 95 V C -0.411 175.873 176.094 0.317 0.000 1.031 95 V CA -0.748 61.785 62.300 0.388 0.000 0.871 95 V CB 1.825 33.936 31.823 0.479 0.000 0.988 95 V HN 0.833 nan 8.190 nan 0.000 0.432 96 Q N 3.351 123.327 119.800 0.294 0.000 2.397 96 Q HA 0.698 5.021 4.340 -0.028 0.000 0.275 96 Q C -0.849 175.255 176.000 0.173 0.000 1.090 96 Q CA -0.790 55.140 55.803 0.211 0.000 0.809 96 Q CB 3.321 32.159 28.738 0.167 0.000 1.362 96 Q HN 0.681 nan 8.270 nan 0.000 0.431 97 R N 2.433 123.014 120.500 0.135 0.000 2.604 97 R HA 0.602 4.925 4.340 -0.028 0.000 0.281 97 R C -1.764 174.640 176.300 0.173 0.000 1.020 97 R CA -0.590 55.483 56.100 -0.045 0.000 0.899 97 R CB 1.693 31.835 30.300 -0.262 0.000 1.205 97 R HN 0.619 nan 8.270 nan 0.000 0.450 98 M N 5.221 124.881 119.600 0.099 0.000 2.326 98 M HA 0.377 4.840 4.480 -0.028 0.000 0.292 98 M C -2.155 174.255 176.300 0.185 0.000 1.081 98 M CA -0.653 54.653 55.300 0.011 0.000 0.919 98 M CB 1.782 34.346 32.600 -0.059 0.000 1.634 98 M HN 0.720 nan 8.290 nan 0.000 0.451 99 Y N 1.597 122.009 120.300 0.187 0.000 2.597 99 Y HA 0.939 5.478 4.550 -0.017 0.000 0.340 99 Y C -0.578 175.534 175.900 0.353 0.000 1.097 99 Y CA -0.543 57.772 58.100 0.358 0.000 1.037 99 Y CB 1.170 39.965 38.460 0.558 0.000 1.305 99 Y HN 0.972 nan 8.280 nan 0.000 0.463 100 G N -0.486 108.740 108.800 0.710 0.000 2.321 100 G HA2 0.497 4.440 3.960 -0.028 0.000 0.296 100 G HA3 0.497 4.440 3.960 -0.028 0.000 0.296 100 G C -1.645 173.577 174.900 0.536 0.000 1.287 100 G CA -0.409 45.036 45.100 0.574 0.000 0.846 100 G HN 1.609 nan 8.290 nan 0.000 0.508 101 c N -0.931 117.910 118.600 0.401 0.000 2.994 101 c HA 0.927 5.480 4.570 -0.028 0.000 0.304 101 c C -1.323 172.882 174.090 0.192 0.000 1.273 101 c CA -1.181 55.323 56.329 0.292 0.000 1.537 101 c CB 1.748 44.420 42.510 0.271 0.000 2.001 101 c HN 0.730 nan 8.230 nan 0.000 0.471 102 D N 0.658 121.079 120.400 0.035 0.000 2.457 102 D HA 0.715 5.338 4.640 -0.028 0.000 0.240 102 D C -0.560 175.654 176.300 -0.144 0.000 1.041 102 D CA -0.087 53.912 54.000 -0.001 0.000 0.861 102 D CB 2.171 42.989 40.800 0.030 0.000 1.394 102 D HN 1.025 nan 8.370 nan 0.000 0.473 103 V N -1.648 118.231 119.914 -0.059 0.000 2.841 103 V HA 0.917 5.020 4.120 -0.028 0.000 0.310 103 V C 0.498 176.606 176.094 0.022 0.000 1.090 103 V CA -0.813 61.464 62.300 -0.038 0.000 0.930 103 V CB 1.459 33.288 31.823 0.009 0.000 1.014 103 V HN 0.524 nan 8.190 nan 0.000 0.425 104 G N 2.023 110.852 108.800 0.048 0.000 2.516 104 G HA2 0.371 4.314 3.960 -0.028 0.000 0.276 104 G HA3 0.371 4.314 3.960 -0.028 0.000 0.276 104 G C 1.049 176.059 174.900 0.182 0.000 1.390 104 G CA 0.113 45.258 45.100 0.075 0.000 1.050 104 G HN 1.558 nan 8.290 nan 0.000 0.519 105 S N -0.329 115.454 115.700 0.140 0.000 2.442 105 S HA -0.146 4.307 4.470 -0.028 0.000 0.236 105 S C 1.476 176.195 174.600 0.198 0.000 1.007 105 S CA 1.577 59.883 58.200 0.177 0.000 0.965 105 S CB -0.147 63.098 63.200 0.076 0.000 0.773 105 S HN 0.715 nan 8.310 nan 0.000 0.504 106 D N -0.919 119.579 120.400 0.163 0.000 2.340 106 D HA -0.089 4.534 4.640 -0.028 0.000 0.220 106 D C -0.145 176.301 176.300 0.243 0.000 1.039 106 D CA -0.264 53.802 54.000 0.110 0.000 0.866 106 D CB -0.749 40.094 40.800 0.071 0.000 0.913 106 D HN 0.414 nan 8.370 nan 0.000 0.523 107 W N 0.810 122.136 121.300 0.043 0.000 3.834 107 W HA -0.229 4.418 4.660 -0.022 0.000 0.320 107 W C -0.180 176.366 176.519 0.045 0.000 1.201 107 W CA -0.380 56.995 57.345 0.051 0.000 0.701 107 W CB -2.544 26.936 29.460 0.033 0.000 2.264 107 W HN 0.077 nan 8.180 nan 0.000 1.413 108 R N -0.021 120.618 120.500 0.233 0.000 2.598 108 R HA 0.485 4.808 4.340 -0.028 0.000 0.279 108 R C 0.244 176.634 176.300 0.151 0.000 0.984 108 R CA -1.268 54.939 56.100 0.178 0.000 0.999 108 R CB 0.675 31.061 30.300 0.143 0.000 1.114 108 R HN -0.145 nan 8.270 nan 0.000 0.493 109 F N 2.598 122.577 119.950 0.049 0.000 2.612 109 F HA -0.109 4.402 4.527 -0.027 0.000 0.389 109 F C 0.559 176.374 175.800 0.025 0.000 1.055 109 F CA 0.411 58.428 58.000 0.029 0.000 1.232 109 F CB 0.461 39.466 39.000 0.007 0.000 1.044 109 F HN 0.428 nan 8.300 nan 0.000 0.560 110 L N 5.308 126.039 121.223 -0.819 0.000 2.694 110 L HA 0.455 4.778 4.340 -0.028 0.000 0.228 110 L C -0.136 176.277 176.870 -0.761 0.000 1.048 110 L CA 0.511 55.026 54.840 -0.541 0.000 0.887 110 L CB 0.003 41.907 42.059 -0.257 0.000 1.265 110 L HN 0.699 nan 8.230 nan 0.000 0.492 111 R N -1.123 118.704 120.500 -1.121 0.000 2.604 111 R HA 0.569 4.892 4.340 -0.028 0.000 0.261 111 R C -1.190 174.747 176.300 -0.604 0.000 1.080 111 R CA -0.127 55.545 56.100 -0.713 0.000 0.917 111 R CB 1.472 31.517 30.300 -0.424 0.000 1.252 111 R HN 0.177 nan 8.270 nan 0.000 0.456 112 G N 1.888 110.523 108.800 -0.274 0.000 2.481 112 G HA2 0.667 4.610 3.960 -0.028 0.000 0.315 112 G HA3 0.667 4.610 3.960 -0.028 0.000 0.315 112 G C -1.789 172.915 174.900 -0.326 0.000 1.231 112 G CA -0.313 44.773 45.100 -0.023 0.000 0.968 112 G HN 0.368 nan 8.290 nan 0.000 0.482 113 Y N -0.976 119.486 120.300 0.270 0.000 2.553 113 Y HA 0.669 5.211 4.550 -0.014 0.000 0.347 113 Y C -0.373 175.777 175.900 0.416 0.000 1.019 113 Y CA -0.973 57.294 58.100 0.277 0.000 1.032 113 Y CB 2.928 41.518 38.460 0.217 0.000 1.284 113 Y HN 0.794 nan 8.280 nan 0.000 0.466 114 H N 1.353 120.709 119.070 0.477 0.000 3.267 114 H HA 0.381 4.921 4.556 -0.027 0.000 0.319 114 H C -1.804 173.857 175.328 0.555 0.000 1.191 114 H CA -0.637 55.711 56.048 0.500 0.000 1.562 114 H CB 0.820 30.832 29.762 0.418 0.000 2.076 114 H HN 0.680 nan 8.280 nan 0.000 0.429 115 Q N 3.657 123.524 119.800 0.111 0.000 2.418 115 Q HA 0.391 4.714 4.340 -0.028 0.000 0.282 115 Q C -1.688 174.474 176.000 0.270 0.000 1.044 115 Q CA -1.147 54.823 55.803 0.278 0.000 0.813 115 Q CB 2.429 31.355 28.738 0.313 0.000 1.428 115 Q HN 0.386 nan 8.270 nan 0.000 0.402 116 Y N -0.077 120.389 120.300 0.276 0.000 2.509 116 Y HA 0.815 5.352 4.550 -0.021 0.000 0.341 116 Y C -0.482 175.621 175.900 0.338 0.000 1.038 116 Y CA -0.556 57.736 58.100 0.320 0.000 1.089 116 Y CB 2.732 41.420 38.460 0.380 0.000 1.241 116 Y HN 0.886 nan 8.280 nan 0.000 0.468 117 A N 1.835 124.932 122.820 0.461 0.000 2.422 117 A HA 0.641 4.945 4.320 -0.028 0.000 0.302 117 A C -2.461 175.349 177.584 0.378 0.000 1.041 117 A CA -0.625 51.639 52.037 0.380 0.000 0.708 117 A CB 0.992 20.146 19.000 0.257 0.000 1.257 117 A HN 0.604 nan 8.150 nan 0.000 0.414 118 Y N 1.704 122.110 120.300 0.177 0.000 2.328 118 Y HA 0.429 4.962 4.550 -0.028 0.000 0.336 118 Y C -0.136 175.802 175.900 0.064 0.000 0.960 118 Y CA -0.972 57.173 58.100 0.074 0.000 1.134 118 Y CB 1.079 39.517 38.460 -0.037 0.000 1.166 118 Y HN 0.884 nan 8.280 nan 0.000 0.464 119 D N 4.608 124.814 120.400 -0.323 0.000 2.701 119 D HA -0.195 4.428 4.640 -0.028 0.000 0.235 119 D C 1.199 177.435 176.300 -0.107 0.000 1.155 119 D CA 1.904 55.728 54.000 -0.294 0.000 0.649 119 D CB -1.113 39.400 40.800 -0.478 0.000 1.050 119 D HN 1.232 nan 8.370 nan 0.000 0.425 120 G N -0.418 108.374 108.800 -0.014 0.000 2.179 120 G HA2 -0.353 3.590 3.960 -0.028 0.000 0.260 120 G HA3 -0.353 3.590 3.960 -0.028 0.000 0.260 120 G C 0.245 175.178 174.900 0.056 0.000 0.977 120 G CA 0.950 46.063 45.100 0.021 0.000 0.641 120 G HN 0.747 nan 8.290 nan 0.000 0.533 121 K N 0.249 120.702 120.400 0.089 0.000 2.328 121 K HA 0.647 4.950 4.320 -0.028 0.000 0.246 121 K C -0.949 175.770 176.600 0.198 0.000 0.955 121 K CA -1.132 55.228 56.287 0.122 0.000 0.817 121 K CB 1.920 34.483 32.500 0.104 0.000 1.208 121 K HN -0.069 nan 8.250 nan 0.000 0.432 122 D N 1.243 121.755 120.400 0.187 0.000 2.506 122 D HA -0.075 4.549 4.640 -0.028 0.000 0.234 122 D C -0.312 176.166 176.300 0.297 0.000 1.143 122 D CA 0.626 54.764 54.000 0.230 0.000 0.871 122 D CB 0.475 41.380 40.800 0.175 0.000 1.190 122 D HN 0.606 nan 8.370 nan 0.000 0.459 123 Y N 2.441 122.867 120.300 0.210 0.000 2.808 123 Y HA 0.368 4.901 4.550 -0.029 0.000 0.244 123 Y C 0.073 176.053 175.900 0.133 0.000 1.033 123 Y CA 0.043 58.257 58.100 0.190 0.000 1.415 123 Y CB 0.677 39.281 38.460 0.239 0.000 1.420 123 Y HN 0.405 nan 8.280 nan 0.000 0.484 124 I N 0.857 121.565 120.570 0.229 0.000 2.752 124 I HA 0.671 4.825 4.170 -0.028 0.000 0.295 124 I C -1.825 174.548 176.117 0.427 0.000 1.219 124 I CA -0.974 60.416 61.300 0.151 0.000 1.030 124 I CB 2.015 39.941 38.000 -0.124 0.000 1.259 124 I HN 0.207 nan 8.210 nan 0.000 0.423 125 A N 6.227 129.329 122.820 0.469 0.000 2.449 125 A HA 0.687 4.990 4.320 -0.028 0.000 0.302 125 A C -1.725 176.213 177.584 0.589 0.000 1.048 125 A CA -0.551 51.801 52.037 0.525 0.000 0.708 125 A CB 1.698 20.902 19.000 0.341 0.000 1.274 125 A HN 0.654 nan 8.150 nan 0.000 0.410 126 L N 1.709 123.220 121.223 0.481 0.000 2.360 126 L HA 0.356 4.679 4.340 -0.028 0.000 0.276 126 L C 0.431 177.295 176.870 -0.009 0.000 1.121 126 L CA 0.299 55.097 54.840 -0.070 0.000 0.845 126 L CB 0.202 42.191 42.059 -0.116 0.000 1.143 126 L HN 0.704 nan 8.230 nan 0.000 0.452 127 K N 3.261 123.596 120.400 -0.108 0.000 2.180 127 K HA 0.011 4.314 4.320 -0.028 0.000 0.251 127 K C 0.895 177.464 176.600 -0.053 0.000 1.014 127 K CA 0.043 56.310 56.287 -0.033 0.000 0.913 127 K CB 0.561 33.038 32.500 -0.038 0.000 1.008 127 K HN 0.740 nan 8.250 nan 0.000 0.490 128 E N 1.526 121.711 120.200 -0.025 0.000 2.160 128 E HA -0.259 4.075 4.350 -0.028 0.000 0.195 128 E C 1.211 177.789 176.600 -0.037 0.000 0.991 128 E CA 1.753 58.126 56.400 -0.045 0.000 0.810 128 E CB 0.052 29.735 29.700 -0.028 0.000 0.742 128 E HN 0.649 nan 8.360 nan 0.000 0.466 129 D N 1.051 121.427 120.400 -0.040 0.000 2.351 129 D HA -0.218 4.406 4.640 -0.028 0.000 0.216 129 D C 1.094 177.354 176.300 -0.068 0.000 0.968 129 D CA 0.744 54.721 54.000 -0.039 0.000 0.899 129 D CB -0.353 40.423 40.800 -0.039 0.000 0.907 129 D HN 0.450 nan 8.370 nan 0.000 0.514 130 L N -1.234 119.925 121.223 -0.107 0.000 3.976 130 L HA -0.272 4.051 4.340 -0.028 0.000 0.418 130 L C 1.134 177.882 176.870 -0.202 0.000 1.177 130 L CA 0.549 55.295 54.840 -0.158 0.000 0.968 130 L CB -1.682 40.326 42.059 -0.086 0.000 1.933 130 L HN 0.191 nan 8.230 nan 0.000 0.976 131 R N -1.117 119.259 120.500 -0.207 0.000 2.544 131 R HA 0.192 4.515 4.340 -0.028 0.000 0.303 131 R C 0.539 176.717 176.300 -0.205 0.000 0.939 131 R CA 0.740 56.741 56.100 -0.165 0.000 1.102 131 R CB 1.130 31.386 30.300 -0.073 0.000 1.440 131 R HN 0.463 nan 8.270 nan 0.000 0.532 132 S N -0.985 114.539 115.700 -0.293 0.000 2.632 132 S HA 0.590 5.043 4.470 -0.028 0.000 0.289 132 S C -1.262 173.115 174.600 -0.371 0.000 1.115 132 S CA -0.915 57.153 58.200 -0.220 0.000 0.889 132 S CB 1.456 64.622 63.200 -0.057 0.000 1.116 132 S HN 0.168 nan 8.310 nan 0.000 0.486 133 W N 0.298 121.653 121.300 0.092 0.000 2.689 133 W HA 0.595 5.237 4.660 -0.031 0.000 0.340 133 W C -0.437 176.114 176.519 0.053 0.000 1.060 133 W CA -0.588 56.820 57.345 0.105 0.000 1.218 133 W CB 1.983 31.515 29.460 0.121 0.000 1.410 133 W HN 0.560 nan 8.180 nan 0.000 0.528 134 T N 2.653 117.397 114.554 0.317 0.000 2.821 134 T HA 0.634 4.967 4.350 -0.028 0.000 0.307 134 T C -0.343 174.425 174.700 0.113 0.000 1.034 134 T CA -0.403 61.800 62.100 0.172 0.000 0.953 134 T CB 0.416 69.373 68.868 0.148 0.000 0.968 134 T HN 0.477 nan 8.240 nan 0.000 0.462 135 A N 2.183 125.009 122.820 0.010 0.000 2.330 135 A HA 0.871 5.174 4.320 -0.028 0.000 0.327 135 A C 0.890 178.416 177.584 -0.096 0.000 1.155 135 A CA -0.584 51.378 52.037 -0.126 0.000 0.803 135 A CB 1.005 19.852 19.000 -0.254 0.000 1.208 135 A HN 0.865 nan 8.150 nan 0.000 0.477 136 A N 1.762 124.520 122.820 -0.103 0.000 1.941 136 A HA 0.257 4.560 4.320 -0.028 0.000 0.214 136 A C 0.728 178.282 177.584 -0.051 0.000 1.368 136 A CA 0.494 52.509 52.037 -0.036 0.000 0.651 136 A CB -0.494 18.520 19.000 0.023 0.000 1.064 136 A HN 0.755 nan 8.150 nan 0.000 0.492 137 D N -0.745 119.627 120.400 -0.047 0.000 2.346 137 D HA 0.101 4.725 4.640 -0.028 0.000 0.236 137 D C 0.787 177.020 176.300 -0.112 0.000 1.259 137 D CA 0.155 54.152 54.000 -0.005 0.000 0.898 137 D CB 0.540 41.428 40.800 0.147 0.000 1.178 137 D HN 0.193 nan 8.370 nan 0.000 0.457 138 M N 1.035 120.581 119.600 -0.090 0.000 2.288 138 M HA -0.015 4.448 4.480 -0.028 0.000 0.266 138 M C 1.709 177.845 176.300 -0.274 0.000 1.072 138 M CA 1.148 56.357 55.300 -0.151 0.000 1.132 138 M CB -0.388 32.151 32.600 -0.101 0.000 1.386 138 M HN 0.496 nan 8.290 nan 0.000 0.432 139 A N -0.227 122.413 122.820 -0.299 0.000 1.898 139 A HA 0.061 4.364 4.320 -0.028 0.000 0.216 139 A C 2.324 179.590 177.584 -0.531 0.000 1.181 139 A CA 1.740 53.480 52.037 -0.496 0.000 0.620 139 A CB -1.382 17.229 19.000 -0.649 0.000 0.819 139 A HN 0.572 nan 8.150 nan 0.000 0.442 140 A N -0.943 121.562 122.820 -0.525 0.000 2.076 140 A HA -0.199 4.104 4.320 -0.028 0.000 0.220 140 A C 2.042 179.207 177.584 -0.698 0.000 1.160 140 A CA 1.732 53.241 52.037 -0.880 0.000 0.653 140 A CB -0.422 18.061 19.000 -0.861 0.000 0.801 140 A HN 0.532 nan 8.150 nan 0.000 0.455 141 Q N -0.408 119.045 119.800 -0.579 0.000 2.050 141 Q HA -0.130 4.193 4.340 -0.028 0.000 0.202 141 Q C 2.206 177.657 176.000 -0.915 0.000 0.980 141 Q CA 2.110 57.502 55.803 -0.686 0.000 0.840 141 Q CB -1.410 27.034 28.738 -0.489 0.000 0.898 141 Q HN 0.670 nan 8.270 nan 0.000 0.424 142 T N 1.170 115.311 114.554 -0.688 0.000 2.665 142 T HA -0.156 4.177 4.350 -0.028 0.000 0.268 142 T C 1.938 176.309 174.700 -0.549 0.000 1.035 142 T CA 2.059 63.821 62.100 -0.563 0.000 1.151 142 T CB -0.472 67.943 68.868 -0.755 0.000 0.862 142 T HN 0.357 nan 8.240 nan 0.000 0.438 143 T N 1.432 115.599 114.554 -0.646 0.000 2.777 143 T HA -0.066 4.267 4.350 -0.028 0.000 0.266 143 T C 1.965 176.050 174.700 -1.025 0.000 1.040 143 T CA 1.341 62.960 62.100 -0.801 0.000 1.141 143 T CB -0.195 68.190 68.868 -0.805 0.000 0.868 143 T HN 0.452 nan 8.240 nan 0.000 0.444 144 K N 0.186 120.071 120.400 -0.859 0.000 2.063 144 K HA -0.213 4.090 4.320 -0.028 0.000 0.208 144 K C 2.208 178.576 176.600 -0.387 0.000 1.048 144 K CA 1.474 57.363 56.287 -0.663 0.000 0.928 144 K CB -0.126 32.098 32.500 -0.460 0.000 0.713 144 K HN 0.399 nan 8.250 nan 0.000 0.442 145 H N 0.757 119.653 119.070 -0.289 0.000 2.321 145 H HA -0.062 4.478 4.556 -0.027 0.000 0.300 145 H C 2.025 177.255 175.328 -0.163 0.000 1.087 145 H CA 1.370 57.310 56.048 -0.179 0.000 1.319 145 H CB -0.247 29.415 29.762 -0.166 0.000 1.379 145 H HN 0.224 nan 8.280 nan 0.000 0.501 146 K N -0.075 120.264 120.400 -0.102 0.000 2.034 146 K HA -0.202 4.101 4.320 -0.028 0.000 0.214 146 K C 2.128 178.769 176.600 0.068 0.000 1.051 146 K CA 1.676 57.930 56.287 -0.055 0.000 0.931 146 K CB -0.135 32.292 32.500 -0.122 0.000 0.715 146 K HN 0.264 nan 8.250 nan 0.000 0.446 147 W N 1.360 122.515 121.300 -0.242 0.000 2.425 147 W HA -0.069 4.572 4.660 -0.030 0.000 0.277 147 W C 1.699 178.146 176.519 -0.119 0.000 1.231 147 W CA 0.633 57.818 57.345 -0.267 0.000 1.248 147 W CB -0.610 28.469 29.460 -0.635 0.000 1.117 147 W HN 0.263 nan 8.180 nan 0.000 0.568 148 E N -0.128 120.144 120.200 0.120 0.000 2.107 148 E HA -0.062 4.272 4.350 -0.028 0.000 0.191 148 E C 2.310 178.803 176.600 -0.178 0.000 0.982 148 E CA 1.210 57.661 56.400 0.084 0.000 0.809 148 E CB -0.336 29.437 29.700 0.122 0.000 0.756 148 E HN 0.115 nan 8.360 nan 0.000 0.459 149 A N 1.196 123.951 122.820 -0.108 0.000 2.016 149 A HA 0.107 4.411 4.320 -0.028 0.000 0.217 149 A C 2.207 179.718 177.584 -0.122 0.000 1.162 149 A CA 1.241 53.198 52.037 -0.134 0.000 0.662 149 A CB -0.109 18.871 19.000 -0.033 0.000 0.812 149 A HN 0.240 nan 8.150 nan 0.000 0.450 150 A N -2.197 120.595 122.820 -0.047 0.000 2.308 150 A HA 0.280 4.583 4.320 -0.028 0.000 0.217 150 A C 0.533 178.188 177.584 0.119 0.000 1.216 150 A CA 0.268 52.340 52.037 0.059 0.000 0.864 150 A CB -0.389 18.650 19.000 0.066 0.000 0.902 150 A HN 0.566 nan 8.150 nan 0.000 0.499 151 H N -1.361 117.769 119.070 0.100 0.000 2.819 151 H HA -0.128 4.411 4.556 -0.028 0.000 0.323 151 H C 0.977 176.352 175.328 0.079 0.000 1.243 151 H CA 0.572 56.680 56.048 0.100 0.000 1.163 151 H CB -1.878 27.916 29.762 0.054 0.000 1.493 151 H HN 0.272 nan 8.280 nan 0.000 0.434 152 V N -0.252 119.751 119.914 0.148 0.000 2.488 152 V HA -0.183 3.920 4.120 -0.028 0.000 0.246 152 V C 2.569 178.762 176.094 0.165 0.000 1.046 152 V CA 1.865 64.188 62.300 0.039 0.000 1.053 152 V CB -0.418 31.261 31.823 -0.240 0.000 0.679 152 V HN 0.699 nan 8.190 nan 0.000 0.458 153 A N 0.302 123.348 122.820 0.376 0.000 1.865 153 A HA -0.272 4.031 4.320 -0.028 0.000 0.217 153 A C 2.098 179.708 177.584 0.043 0.000 1.191 153 A CA 2.132 54.271 52.037 0.170 0.000 0.623 153 A CB -0.577 18.430 19.000 0.011 0.000 0.826 153 A HN 0.541 nan 8.150 nan 0.000 0.444 154 E N 0.010 120.259 120.200 0.082 0.000 2.114 154 E HA -0.254 4.079 4.350 -0.028 0.000 0.199 154 E C 2.238 178.842 176.600 0.007 0.000 1.008 154 E CA 1.936 58.361 56.400 0.041 0.000 0.810 154 E CB -0.290 29.455 29.700 0.076 0.000 0.739 154 E HN 0.779 nan 8.360 nan 0.000 0.456 155 Q N -0.217 119.586 119.800 0.005 0.000 2.079 155 Q HA -0.083 4.240 4.340 -0.028 0.000 0.200 155 Q C 2.309 178.287 176.000 -0.036 0.000 0.974 155 Q CA 0.987 56.773 55.803 -0.029 0.000 0.840 155 Q CB -0.098 28.600 28.738 -0.067 0.000 0.898 155 Q HN 0.315 nan 8.270 nan 0.000 0.430 156 L N 0.116 121.298 121.223 -0.068 0.000 2.093 156 L HA -0.146 4.177 4.340 -0.028 0.000 0.208 156 L C 2.648 179.529 176.870 0.019 0.000 1.085 156 L CA 0.956 55.758 54.840 -0.063 0.000 0.755 156 L CB -0.404 41.554 42.059 -0.169 0.000 0.904 156 L HN 0.185 nan 8.230 nan 0.000 0.435 157 R N 0.621 121.102 120.500 -0.031 0.000 2.080 157 R HA -0.222 4.101 4.340 -0.028 0.000 0.236 157 R C 2.382 178.629 176.300 -0.088 0.000 1.137 157 R CA 1.775 57.833 56.100 -0.070 0.000 0.943 157 R CB -0.353 29.893 30.300 -0.090 0.000 0.846 157 R HN 0.320 nan 8.270 nan 0.000 0.431 158 A N 0.063 122.853 122.820 -0.050 0.000 1.917 158 A HA -0.259 4.044 4.320 -0.028 0.000 0.219 158 A C 2.089 179.666 177.584 -0.012 0.000 1.182 158 A CA 1.699 53.710 52.037 -0.044 0.000 0.633 158 A CB -1.012 17.982 19.000 -0.011 0.000 0.819 158 A HN 0.700 nan 8.150 nan 0.000 0.448 159 Y N 0.431 120.696 120.300 -0.059 0.000 2.163 159 Y HA -0.104 4.427 4.550 -0.031 0.000 0.288 159 Y C 1.912 177.832 175.900 0.034 0.000 1.136 159 Y CA 1.835 59.924 58.100 -0.017 0.000 1.147 159 Y CB -0.375 38.050 38.460 -0.059 0.000 0.987 159 Y HN 0.195 nan 8.280 nan 0.000 0.509 160 L N 0.079 121.234 121.223 -0.114 0.000 2.131 160 L HA -0.179 4.144 4.340 -0.028 0.000 0.210 160 L C 2.232 179.055 176.870 -0.079 0.000 1.092 160 L CA 1.745 56.545 54.840 -0.068 0.000 0.759 160 L CB -0.457 41.702 42.059 0.166 0.000 0.903 160 L HN 0.277 nan 8.230 nan 0.000 0.435 161 E N -0.675 119.326 120.200 -0.332 0.000 2.318 161 E HA -0.007 4.326 4.350 -0.028 0.000 0.193 161 E C 1.668 178.123 176.600 -0.242 0.000 0.998 161 E CA 0.520 56.553 56.400 -0.612 0.000 0.859 161 E CB 0.263 29.524 29.700 -0.730 0.000 0.812 161 E HN 0.521 nan 8.360 nan 0.000 0.492 162 G N -0.027 108.675 108.800 -0.162 0.000 2.583 162 G HA2 -0.069 3.874 3.960 -0.028 0.000 0.214 162 G HA3 -0.069 3.874 3.960 -0.028 0.000 0.214 162 G C 1.267 176.140 174.900 -0.045 0.000 2.072 162 G CA 0.459 45.513 45.100 -0.076 0.000 0.745 162 G HN 0.039 nan 8.290 nan 0.000 0.762 163 T N 0.711 115.253 114.554 -0.021 0.000 2.624 163 T HA -0.342 3.991 4.350 -0.028 0.000 0.266 163 T C 2.290 177.043 174.700 0.088 0.000 1.050 163 T CA 1.906 64.071 62.100 0.107 0.000 1.163 163 T CB -0.939 68.051 68.868 0.204 0.000 0.861 163 T HN 0.412 nan 8.240 nan 0.000 0.443 164 c N 0.963 119.360 118.600 -0.340 0.000 2.398 164 c HA -0.092 4.461 4.570 -0.028 0.000 0.276 164 c C 2.813 176.962 174.090 0.097 0.000 1.222 164 c CA 0.975 57.207 56.329 -0.161 0.000 1.746 164 c CB -1.310 41.016 42.510 -0.308 0.000 2.039 164 c HN 0.441 nan 8.230 nan 0.000 0.470 165 V N 0.517 120.472 119.914 0.069 0.000 2.427 165 V HA -0.163 3.940 4.120 -0.028 0.000 0.248 165 V C 2.372 178.482 176.094 0.027 0.000 1.051 165 V CA 2.373 64.727 62.300 0.090 0.000 1.048 165 V CB -0.700 31.213 31.823 0.150 0.000 0.666 165 V HN 0.616 nan 8.190 nan 0.000 0.456 166 E N -1.187 119.022 120.200 0.014 0.000 2.106 166 E HA -0.238 4.095 4.350 -0.028 0.000 0.192 166 E C 1.999 178.461 176.600 -0.230 0.000 0.984 166 E CA 1.652 57.992 56.400 -0.100 0.000 0.806 166 E CB -0.197 29.427 29.700 -0.126 0.000 0.750 166 E HN 0.716 nan 8.360 nan 0.000 0.458 167 W N 0.527 121.723 121.300 -0.173 0.000 2.436 167 W HA -0.048 4.595 4.660 -0.029 0.000 0.284 167 W C 2.052 178.230 176.519 -0.568 0.000 1.225 167 W CA 0.129 57.236 57.345 -0.396 0.000 1.271 167 W CB -0.357 28.946 29.460 -0.262 0.000 1.114 167 W HN 0.120 nan 8.180 nan 0.000 0.559 168 L N 1.912 123.100 121.223 -0.057 0.000 2.017 168 L HA -0.185 4.138 4.340 -0.028 0.000 0.208 168 L C 2.498 179.200 176.870 -0.279 0.000 1.073 168 L CA 2.048 56.842 54.840 -0.077 0.000 0.745 168 L CB -0.944 41.098 42.059 -0.028 0.000 0.894 168 L HN 0.059 nan 8.230 nan 0.000 0.432 169 R N -0.700 119.618 120.500 -0.304 0.000 2.189 169 R HA -0.124 4.199 4.340 -0.028 0.000 0.218 169 R C 2.269 178.402 176.300 -0.278 0.000 1.074 169 R CA 1.094 56.963 56.100 -0.385 0.000 0.991 169 R CB -0.739 29.454 30.300 -0.177 0.000 0.883 169 R HN 0.409 nan 8.270 nan 0.000 0.457 170 R N 0.703 121.010 120.500 -0.321 0.000 2.066 170 R HA -0.136 4.187 4.340 -0.028 0.000 0.232 170 R C 1.401 177.575 176.300 -0.210 0.000 1.131 170 R CA 1.374 57.286 56.100 -0.313 0.000 0.955 170 R CB -0.259 29.727 30.300 -0.523 0.000 0.851 170 R HN 0.167 nan 8.270 nan 0.000 0.432 171 Y N 1.070 121.249 120.300 -0.201 0.000 2.224 171 Y HA -0.126 4.410 4.550 -0.023 0.000 0.289 171 Y C 2.142 177.672 175.900 -0.618 0.000 1.146 171 Y CA 0.801 58.671 58.100 -0.384 0.000 1.182 171 Y CB -0.602 37.608 38.460 -0.415 0.000 0.983 171 Y HN 0.043 nan 8.280 nan 0.000 0.524 172 L N -0.441 120.548 121.223 -0.390 0.000 2.042 172 L HA -0.223 4.100 4.340 -0.028 0.000 0.210 172 L C 2.504 179.220 176.870 -0.255 0.000 1.076 172 L CA 1.818 56.368 54.840 -0.484 0.000 0.749 172 L CB -0.403 41.160 42.059 -0.826 0.000 0.893 172 L HN 0.128 nan 8.230 nan 0.000 0.432 173 E N 0.609 120.729 120.200 -0.133 0.000 2.028 173 E HA -0.157 4.176 4.350 -0.028 0.000 0.190 173 E C 1.840 178.397 176.600 -0.072 0.000 0.984 173 E CA 1.500 57.887 56.400 -0.022 0.000 0.800 173 E CB -0.134 29.581 29.700 0.025 0.000 0.758 173 E HN 0.393 nan 8.360 nan 0.000 0.448 174 N N -0.854 117.793 118.700 -0.088 0.000 2.166 174 N HA -0.097 4.626 4.740 -0.028 0.000 0.186 174 N C 1.195 176.647 175.510 -0.097 0.000 1.019 174 N CA 0.941 53.971 53.050 -0.033 0.000 0.856 174 N CB -0.103 38.427 38.487 0.072 0.000 0.993 174 N HN 0.206 nan 8.380 nan 0.000 0.426 175 G N 0.777 109.342 108.800 -0.391 0.000 3.523 175 G HA2 -0.002 3.942 3.960 -0.028 0.000 0.270 175 G HA3 -0.002 3.942 3.960 -0.028 0.000 0.270 175 G C 0.987 175.630 174.900 -0.428 0.000 1.134 175 G CA -0.364 44.342 45.100 -0.658 0.000 0.825 175 G HN 0.145 nan 8.290 nan 0.000 0.534 176 K N 0.942 121.205 120.400 -0.228 0.000 2.071 176 K HA -0.277 4.026 4.320 -0.028 0.000 0.217 176 K C 2.018 178.575 176.600 -0.072 0.000 1.054 176 K CA 2.148 58.367 56.287 -0.114 0.000 0.937 176 K CB -0.125 32.356 32.500 -0.031 0.000 0.719 176 K HN 0.443 nan 8.250 nan 0.000 0.454 177 E N -0.820 119.350 120.200 -0.050 0.000 2.118 177 E HA -0.158 4.175 4.350 -0.028 0.000 0.195 177 E C 1.944 178.531 176.600 -0.023 0.000 0.992 177 E CA 1.828 58.221 56.400 -0.013 0.000 0.804 177 E CB -0.009 29.697 29.700 0.010 0.000 0.741 177 E HN 0.430 nan 8.360 nan 0.000 0.458 178 T N 0.697 115.212 114.554 -0.064 0.000 2.866 178 T HA 0.051 4.384 4.350 -0.028 0.000 0.250 178 T C 1.915 176.550 174.700 -0.108 0.000 1.033 178 T CA 0.475 62.533 62.100 -0.069 0.000 1.145 178 T CB -0.009 68.882 68.868 0.038 0.000 0.866 178 T HN 0.027 nan 8.240 nan 0.000 0.434 179 L N 0.582 121.701 121.223 -0.172 0.000 2.240 179 L HA 0.122 4.445 4.340 -0.028 0.000 0.211 179 L C 2.171 179.096 176.870 0.091 0.000 1.106 179 L CA 1.032 55.827 54.840 -0.076 0.000 0.793 179 L CB -0.281 41.589 42.059 -0.315 0.000 0.927 179 L HN 0.199 nan 8.230 nan 0.000 0.446 180 Q N 0.316 120.146 119.800 0.052 0.000 2.222 180 Q HA 0.086 4.409 4.340 -0.028 0.000 0.206 180 Q C 0.321 176.425 176.000 0.173 0.000 0.877 180 Q CA -0.243 55.656 55.803 0.160 0.000 0.958 180 Q CB 0.446 29.260 28.738 0.127 0.000 1.075 180 Q HN 0.439 nan 8.270 nan 0.000 0.483 181 R N -1.085 119.519 120.500 0.173 0.000 2.541 181 R HA 0.560 4.884 4.340 -0.028 0.000 0.254 181 R C -0.562 175.912 176.300 0.290 0.000 1.130 181 R CA -0.290 55.916 56.100 0.176 0.000 1.152 181 R CB 1.097 31.462 30.300 0.108 0.000 1.222 181 R HN -0.281 nan 8.270 nan 0.000 0.579 182 T N 0.516 115.232 114.554 0.270 0.000 3.172 182 T HA 0.216 4.550 4.350 -0.028 0.000 0.320 182 T C -1.926 172.959 174.700 0.308 0.000 1.085 182 T CA -0.751 61.549 62.100 0.334 0.000 1.052 182 T CB 1.309 70.317 68.868 0.233 0.000 1.107 182 T HN 0.571 nan 8.240 nan 0.000 0.458 183 D N 2.735 123.369 120.400 0.390 0.000 2.441 183 D HA 0.531 5.155 4.640 -0.028 0.000 0.231 183 D C 0.150 176.602 176.300 0.254 0.000 1.073 183 D CA -0.281 53.887 54.000 0.279 0.000 0.850 183 D CB 1.651 42.605 40.800 0.257 0.000 1.062 183 D HN 0.696 nan 8.370 nan 0.000 0.524 184 A N 4.140 127.078 122.820 0.195 0.000 2.445 184 A HA 0.391 4.694 4.320 -0.028 0.000 0.242 184 A C -2.053 175.575 177.584 0.073 0.000 1.075 184 A CA -0.816 51.303 52.037 0.136 0.000 0.777 184 A CB -0.127 18.952 19.000 0.132 0.000 1.013 184 A HN 0.317 nan 8.150 nan 0.000 0.493 185 P HA 0.184 nan 4.420 nan 0.000 0.271 185 P C -0.998 176.375 177.300 0.121 0.000 1.218 185 P CA -0.032 63.130 63.100 0.104 0.000 0.780 185 P CB 0.588 32.256 31.700 -0.053 0.000 0.901 186 K N 1.581 122.083 120.400 0.170 0.000 2.263 186 K HA 0.372 4.675 4.320 -0.028 0.000 0.272 186 K C 0.514 177.234 176.600 0.200 0.000 1.033 186 K CA -0.408 55.964 56.287 0.142 0.000 0.884 186 K CB 0.854 33.422 32.500 0.113 0.000 1.107 186 K HN 0.489 nan 8.250 nan 0.000 0.460 187 T N 0.056 114.715 114.554 0.175 0.000 2.945 187 T HA 0.501 4.834 4.350 -0.028 0.000 0.286 187 T C -0.343 174.527 174.700 0.283 0.000 1.025 187 T CA -0.788 61.437 62.100 0.208 0.000 1.039 187 T CB 1.395 70.327 68.868 0.108 0.000 1.068 187 T HN 0.801 nan 8.240 nan 0.000 0.497 188 H N 0.007 119.187 119.070 0.183 0.000 2.950 188 H HA 0.512 5.051 4.556 -0.029 0.000 0.307 188 H C -2.027 173.499 175.328 0.330 0.000 1.403 188 H CA -1.198 54.959 56.048 0.182 0.000 1.145 188 H CB 1.126 30.945 29.762 0.095 0.000 1.844 188 H HN 0.677 nan 8.280 nan 0.000 0.515 189 M N 1.367 121.198 119.600 0.385 0.000 2.644 189 M HA 0.439 4.902 4.480 -0.028 0.000 0.304 189 M C -0.663 175.973 176.300 0.559 0.000 1.215 189 M CA -0.716 54.851 55.300 0.445 0.000 0.871 189 M CB 2.706 35.649 32.600 0.571 0.000 1.740 189 M HN 0.863 nan 8.290 nan 0.000 0.464 190 T N -2.259 112.559 114.554 0.440 0.000 2.906 190 T HA 0.522 4.855 4.350 -0.028 0.000 0.295 190 T C -1.188 173.556 174.700 0.073 0.000 1.061 190 T CA -0.733 61.572 62.100 0.342 0.000 1.000 190 T CB 1.868 70.920 68.868 0.307 0.000 1.103 190 T HN 0.718 nan 8.240 nan 0.000 0.486 191 H N 1.259 120.229 119.070 -0.167 0.000 2.823 191 H HA 0.373 4.913 4.556 -0.028 0.000 0.332 191 H C -1.660 173.581 175.328 -0.144 0.000 0.980 191 H CA -0.349 55.428 56.048 -0.451 0.000 1.286 191 H CB 1.213 30.291 29.762 -1.139 0.000 1.541 191 H HN 0.902 nan 8.280 nan 0.000 0.521 192 H N 3.267 122.124 119.070 -0.355 0.000 2.667 192 H HA 0.443 4.983 4.556 -0.027 0.000 0.353 192 H C -0.992 174.186 175.328 -0.249 0.000 1.072 192 H CA -0.642 55.292 56.048 -0.190 0.000 1.214 192 H CB 1.641 31.317 29.762 -0.143 0.000 1.600 192 H HN 0.779 nan 8.280 nan 0.000 0.527 193 A N 4.932 127.429 122.820 -0.538 0.000 2.496 193 A HA 0.120 4.423 4.320 -0.028 0.000 0.278 193 A C 0.919 178.195 177.584 -0.513 0.000 1.137 193 A CA -0.105 51.661 52.037 -0.452 0.000 0.805 193 A CB -0.210 18.621 19.000 -0.281 0.000 1.077 193 A HN 0.570 nan 8.150 nan 0.000 0.513 194 V N 2.754 122.450 119.914 -0.364 0.000 2.407 194 V HA -0.041 4.062 4.120 -0.028 0.000 0.245 194 V C 1.581 177.559 176.094 -0.194 0.000 1.041 194 V CA 2.212 64.350 62.300 -0.271 0.000 1.040 194 V CB -0.656 31.013 31.823 -0.256 0.000 0.671 194 V HN 1.106 nan 8.190 nan 0.000 0.455 195 S N 0.163 115.756 115.700 -0.179 0.000 3.576 195 S HA 0.214 4.667 4.470 -0.028 0.000 0.321 195 S C 0.157 174.737 174.600 -0.033 0.000 1.174 195 S CA 0.209 58.365 58.200 -0.074 0.000 1.102 195 S CB 0.933 64.129 63.200 -0.007 0.000 1.467 195 S HN 0.339 nan 8.310 nan 0.000 0.701 196 D N -0.130 120.325 120.400 0.091 0.000 2.369 196 D HA 0.140 4.763 4.640 -0.028 0.000 0.211 196 D C 0.925 177.308 176.300 0.138 0.000 1.077 196 D CA 0.381 54.431 54.000 0.082 0.000 0.842 196 D CB -0.246 40.594 40.800 0.066 0.000 0.947 196 D HN 0.735 nan 8.370 nan 0.000 0.509 197 H N -1.120 117.917 119.070 -0.055 0.000 3.007 197 H HA 0.455 4.995 4.556 -0.027 0.000 0.251 197 H C -0.777 174.510 175.328 -0.069 0.000 1.188 197 H CA -0.426 55.593 56.048 -0.048 0.000 1.017 197 H CB -0.184 29.556 29.762 -0.037 0.000 1.805 197 H HN 0.085 nan 8.280 nan 0.000 0.659 198 E N 0.567 120.532 120.200 -0.392 0.000 2.372 198 E HA 0.718 5.051 4.350 -0.028 0.000 0.279 198 E C -1.483 174.911 176.600 -0.344 0.000 0.946 198 E CA -1.006 55.149 56.400 -0.408 0.000 0.769 198 E CB 2.740 32.119 29.700 -0.535 0.000 1.230 198 E HN 0.343 nan 8.360 nan 0.000 0.442 199 A N 1.169 123.756 122.820 -0.390 0.000 2.515 199 A HA 0.687 4.991 4.320 -0.028 0.000 0.298 199 A C -0.858 176.389 177.584 -0.561 0.000 1.059 199 A CA -0.632 51.094 52.037 -0.519 0.000 0.698 199 A CB 1.920 20.495 19.000 -0.707 0.000 1.289 199 A HN 0.378 nan 8.150 nan 0.000 0.404 200 T N 2.467 116.699 114.554 -0.537 0.000 2.767 200 T HA 0.531 4.864 4.350 -0.028 0.000 0.288 200 T C -0.384 173.990 174.700 -0.544 0.000 0.963 200 T CA -0.022 61.796 62.100 -0.469 0.000 1.019 200 T CB 0.256 68.937 68.868 -0.312 0.000 0.923 200 T HN 0.418 nan 8.240 nan 0.000 0.468 201 L N 3.874 124.756 121.223 -0.569 0.000 2.280 201 L HA 0.542 4.866 4.340 -0.028 0.000 0.287 201 L C 0.314 177.031 176.870 -0.255 0.000 1.023 201 L CA -0.725 53.842 54.840 -0.456 0.000 0.819 201 L CB 1.388 43.087 42.059 -0.599 0.000 1.212 201 L HN 0.441 nan 8.230 nan 0.000 0.420 202 R N 3.107 123.557 120.500 -0.082 0.000 2.343 202 R HA 0.378 4.701 4.340 -0.028 0.000 0.320 202 R C -1.108 175.245 176.300 0.089 0.000 0.956 202 R CA -0.404 55.635 56.100 -0.102 0.000 0.836 202 R CB 1.511 31.492 30.300 -0.530 0.000 1.151 202 R HN 0.656 nan 8.270 nan 0.000 0.450 203 c N 6.943 125.697 118.600 0.256 0.000 2.265 203 c HA 0.509 5.062 4.570 -0.028 0.000 0.332 203 c C -0.829 173.255 174.090 -0.010 0.000 1.248 203 c CA -0.685 55.712 56.329 0.112 0.000 1.727 203 c CB -0.793 41.620 42.510 -0.161 0.000 2.348 203 c HN 0.886 nan 8.230 nan 0.000 0.519 204 W N 4.258 125.501 121.300 -0.094 0.000 2.438 204 W HA 0.602 5.241 4.660 -0.035 0.000 0.324 204 W C 0.060 176.600 176.519 0.034 0.000 1.119 204 W CA -0.455 56.853 57.345 -0.062 0.000 1.221 204 W CB 1.236 30.458 29.460 -0.397 0.000 1.253 204 W HN 0.870 nan 8.180 nan 0.000 0.555 205 A N 4.160 127.254 122.820 0.457 0.000 2.357 205 A HA 0.831 5.134 4.320 -0.028 0.000 0.295 205 A C -1.366 176.586 177.584 0.614 0.000 1.121 205 A CA -0.549 51.718 52.037 0.385 0.000 0.742 205 A CB 0.455 19.551 19.000 0.161 0.000 1.181 205 A HN 0.680 nan 8.150 nan 0.000 0.454 206 L N 0.918 122.434 121.223 0.488 0.000 2.309 206 L HA 0.658 4.981 4.340 -0.028 0.000 0.261 206 L C 1.151 178.165 176.870 0.239 0.000 1.021 206 L CA -0.861 54.186 54.840 0.344 0.000 0.823 206 L CB 1.903 44.099 42.059 0.230 0.000 1.366 206 L HN 0.801 nan 8.230 nan 0.000 0.423 207 S N 0.551 116.270 115.700 0.030 0.000 3.521 207 S HA -0.209 4.244 4.470 -0.028 0.000 0.328 207 S C -0.268 174.377 174.600 0.075 0.000 1.165 207 S CA 0.900 59.102 58.200 0.004 0.000 0.941 207 S CB -1.178 62.053 63.200 0.051 0.000 0.951 207 S HN 0.487 nan 8.310 nan 0.000 0.539 208 F N -0.434 119.560 119.950 0.073 0.000 2.440 208 F HA 0.833 5.346 4.527 -0.024 0.000 0.328 208 F C -0.531 175.425 175.800 0.260 0.000 1.070 208 F CA -1.448 56.560 58.000 0.013 0.000 1.011 208 F CB 0.655 39.466 39.000 -0.314 0.000 1.226 208 F HN 0.106 nan 8.300 nan 0.000 0.491 209 Y N 2.459 123.026 120.300 0.445 0.000 2.480 209 Y HA 0.462 4.986 4.550 -0.045 0.000 0.329 209 Y C -2.955 173.270 175.900 0.542 0.000 1.127 209 Y CA -2.351 56.049 58.100 0.500 0.000 1.037 209 Y CB 2.209 40.859 38.460 0.317 0.000 1.320 209 Y HN 0.548 nan 8.280 nan 0.000 0.446 210 P HA 0.152 nan 4.420 nan 0.000 0.275 210 P C -0.003 177.296 177.300 -0.003 0.000 1.270 210 P CA 0.621 63.281 63.100 -0.734 0.000 0.791 210 P CB 0.897 32.252 31.700 -0.576 0.000 1.089 211 A N -0.654 121.981 122.820 -0.309 0.000 1.933 211 A HA -0.142 4.162 4.320 -0.028 0.000 0.218 211 A C 1.170 178.748 177.584 -0.010 0.000 1.175 211 A CA 1.232 53.038 52.037 -0.385 0.000 0.628 211 A CB -1.191 17.200 19.000 -1.015 0.000 0.814 211 A HN 0.594 nan 8.150 nan 0.000 0.444 212 E N -0.168 119.979 120.200 -0.090 0.000 2.529 212 E HA 0.320 4.653 4.350 -0.028 0.000 0.259 212 E C -0.500 176.086 176.600 -0.022 0.000 0.966 212 E CA 0.554 56.905 56.400 -0.081 0.000 0.937 212 E CB -0.036 29.582 29.700 -0.136 0.000 0.923 212 E HN 0.445 nan 8.360 nan 0.000 0.468 213 I N 2.648 123.185 120.570 -0.055 0.000 2.800 213 I HA 0.238 4.391 4.170 -0.028 0.000 0.294 213 I C -1.454 174.605 176.117 -0.096 0.000 1.538 213 I CA -0.265 60.980 61.300 -0.091 0.000 1.010 213 I CB 2.049 39.867 38.000 -0.304 0.000 1.381 213 I HN 0.414 nan 8.210 nan 0.000 0.462 214 T N 7.090 121.589 114.554 -0.091 0.000 2.809 214 T HA 0.606 4.939 4.350 -0.028 0.000 0.284 214 T C -1.187 173.470 174.700 -0.071 0.000 0.992 214 T CA -0.281 61.778 62.100 -0.068 0.000 0.957 214 T CB 1.222 70.058 68.868 -0.053 0.000 0.942 214 T HN 0.335 nan 8.240 nan 0.000 0.439 215 L N 5.029 126.214 121.223 -0.062 0.000 2.415 215 L HA 0.634 4.957 4.340 -0.028 0.000 0.268 215 L C -0.028 176.815 176.870 -0.046 0.000 0.984 215 L CA -0.055 54.740 54.840 -0.075 0.000 0.853 215 L CB 1.120 43.135 42.059 -0.073 0.000 1.215 215 L HN 0.825 nan 8.230 nan 0.000 0.419 216 T N -0.379 114.145 114.554 -0.051 0.000 2.907 216 T HA 0.694 5.027 4.350 -0.028 0.000 0.290 216 T C -0.945 173.750 174.700 -0.009 0.000 1.066 216 T CA -0.701 61.416 62.100 0.029 0.000 1.012 216 T CB 1.320 70.229 68.868 0.069 0.000 1.184 216 T HN 0.401 nan 8.240 nan 0.000 0.522 217 W N 0.265 121.660 121.300 0.158 0.000 2.761 217 W HA 0.644 5.286 4.660 -0.029 0.000 0.340 217 W C -0.197 176.443 176.519 0.201 0.000 1.072 217 W CA -0.613 56.856 57.345 0.207 0.000 1.215 217 W CB 2.143 31.719 29.460 0.194 0.000 1.420 217 W HN 0.670 nan 8.180 nan 0.000 0.519 218 Q N 1.968 122.084 119.800 0.527 0.000 2.397 218 Q HA 0.521 4.844 4.340 -0.028 0.000 0.275 218 Q C -0.958 175.130 176.000 0.146 0.000 1.090 218 Q CA -1.334 54.635 55.803 0.277 0.000 0.809 218 Q CB 3.212 32.090 28.738 0.233 0.000 1.362 218 Q HN 0.355 nan 8.270 nan 0.000 0.431 219 R N 1.809 122.261 120.500 -0.080 0.000 2.388 219 R HA 0.158 4.481 4.340 -0.028 0.000 0.314 219 R C -1.113 175.085 176.300 -0.169 0.000 0.959 219 R CA -0.145 55.724 56.100 -0.385 0.000 0.851 219 R CB 0.577 30.507 30.300 -0.617 0.000 1.168 219 R HN 0.678 nan 8.270 nan 0.000 0.472 220 D N 3.551 123.887 120.400 -0.108 0.000 2.723 220 D HA -0.178 4.445 4.640 -0.028 0.000 0.236 220 D C 0.635 176.931 176.300 -0.006 0.000 1.138 220 D CA 1.761 55.739 54.000 -0.036 0.000 0.676 220 D CB -1.082 39.690 40.800 -0.047 0.000 1.069 220 D HN 1.086 nan 8.370 nan 0.000 0.430 221 G N -0.733 108.084 108.800 0.029 0.000 2.153 221 G HA2 -0.325 3.618 3.960 -0.028 0.000 0.252 221 G HA3 -0.325 3.618 3.960 -0.028 0.000 0.252 221 G C -0.062 174.835 174.900 -0.004 0.000 0.994 221 G CA 0.541 45.658 45.100 0.029 0.000 0.698 221 G HN 0.406 nan 8.290 nan 0.000 0.521 222 E N 0.413 120.609 120.200 -0.006 0.000 2.199 222 E HA 0.375 4.708 4.350 -0.028 0.000 0.269 222 E C -0.082 176.523 176.600 0.008 0.000 0.899 222 E CA -0.811 55.582 56.400 -0.012 0.000 0.772 222 E CB 1.497 31.183 29.700 -0.022 0.000 1.155 222 E HN 0.379 nan 8.360 nan 0.000 0.408 223 D N 1.687 122.092 120.400 0.007 0.000 2.648 223 D HA -0.159 4.465 4.640 -0.028 0.000 0.229 223 D C 0.136 176.468 176.300 0.053 0.000 1.119 223 D CA 0.910 54.927 54.000 0.029 0.000 0.850 223 D CB 0.630 41.437 40.800 0.013 0.000 1.169 223 D HN 0.078 nan 8.370 nan 0.000 0.489 224 Q N 2.531 122.390 119.800 0.100 0.000 2.135 224 Q HA 0.055 4.379 4.340 -0.028 0.000 0.231 224 Q C 1.247 177.310 176.000 0.105 0.000 0.817 224 Q CA -0.065 55.806 55.803 0.113 0.000 1.073 224 Q CB 0.683 29.534 28.738 0.188 0.000 1.176 224 Q HN 0.616 nan 8.270 nan 0.000 0.478 225 T N 1.441 116.043 114.554 0.080 0.000 2.564 225 T HA -0.269 4.064 4.350 -0.028 0.000 0.264 225 T C 1.588 176.317 174.700 0.048 0.000 1.100 225 T CA 1.762 63.899 62.100 0.062 0.000 1.171 225 T CB 0.031 68.920 68.868 0.036 0.000 0.863 225 T HN 0.395 nan 8.240 nan 0.000 0.430 226 Q N 0.377 120.198 119.800 0.035 0.000 2.500 226 Q HA -0.059 4.264 4.340 -0.028 0.000 0.213 226 Q C 0.369 176.383 176.000 0.023 0.000 0.974 226 Q CA 0.912 56.729 55.803 0.023 0.000 0.918 226 Q CB 0.040 28.787 28.738 0.016 0.000 0.980 226 Q HN 0.627 nan 8.270 nan 0.000 0.505 227 D N -0.774 119.648 120.400 0.036 0.000 2.593 227 D HA 0.089 4.712 4.640 -0.028 0.000 0.241 227 D C -0.805 175.507 176.300 0.021 0.000 1.257 227 D CA 0.060 54.075 54.000 0.024 0.000 0.828 227 D CB 1.032 41.852 40.800 0.034 0.000 1.049 227 D HN -0.149 nan 8.370 nan 0.000 0.490 228 T N 0.454 115.035 114.554 0.045 0.000 2.841 228 T HA 0.280 4.613 4.350 -0.028 0.000 0.283 228 T C -0.660 174.074 174.700 0.056 0.000 1.000 228 T CA -0.707 61.436 62.100 0.071 0.000 0.977 228 T CB 2.300 71.273 68.868 0.175 0.000 0.979 228 T HN 0.007 nan 8.240 nan 0.000 0.446 229 E N 3.012 123.253 120.200 0.069 0.000 2.081 229 E HA 0.436 4.769 4.350 -0.028 0.000 0.281 229 E C -1.301 175.308 176.600 0.014 0.000 0.986 229 E CA -0.686 55.745 56.400 0.051 0.000 0.796 229 E CB 0.497 30.268 29.700 0.118 0.000 1.085 229 E HN 0.258 nan 8.360 nan 0.000 0.398 230 L N 6.345 127.505 121.223 -0.106 0.000 2.313 230 L HA 0.346 4.669 4.340 -0.028 0.000 0.283 230 L C -0.708 175.922 176.870 -0.400 0.000 1.013 230 L CA -0.842 53.877 54.840 -0.202 0.000 0.816 230 L CB 1.622 43.628 42.059 -0.088 0.000 1.236 230 L HN 0.444 nan 8.230 nan 0.000 0.419 231 V N 1.304 120.793 119.914 -0.709 0.000 2.863 231 V HA 0.532 4.635 4.120 -0.028 0.000 0.307 231 V C 0.266 176.143 176.094 -0.362 0.000 1.061 231 V CA -0.896 61.001 62.300 -0.672 0.000 1.024 231 V CB 1.320 32.501 31.823 -1.070 0.000 1.049 231 V HN 0.860 nan 8.190 nan 0.000 0.471 232 E N 1.240 121.297 120.200 -0.238 0.000 2.413 232 E HA 0.128 4.461 4.350 -0.028 0.000 0.263 232 E C -0.169 176.387 176.600 -0.072 0.000 1.015 232 E CA -0.224 56.099 56.400 -0.128 0.000 0.916 232 E CB 0.617 30.262 29.700 -0.093 0.000 0.947 232 E HN 0.890 nan 8.360 nan 0.000 0.440 233 T N 5.254 119.802 114.554 -0.011 0.000 2.871 233 T HA 0.041 4.374 4.350 -0.028 0.000 0.296 233 T C 0.124 174.893 174.700 0.115 0.000 0.998 233 T CA 0.245 62.402 62.100 0.095 0.000 1.162 233 T CB 0.036 68.964 68.868 0.100 0.000 0.947 233 T HN 0.409 nan 8.240 nan 0.000 0.536 234 R N 3.783 124.387 120.500 0.173 0.000 2.854 234 R HA 0.669 4.992 4.340 -0.028 0.000 0.271 234 R C -3.162 173.276 176.300 0.230 0.000 0.996 234 R CA -2.490 53.713 56.100 0.172 0.000 0.961 234 R CB 1.289 31.651 30.300 0.104 0.000 1.182 234 R HN 0.265 nan 8.270 nan 0.000 0.479 235 P HA 0.163 nan 4.420 nan 0.000 0.288 235 P C -0.353 176.865 177.300 -0.136 0.000 1.267 235 P CA -0.387 62.647 63.100 -0.110 0.000 0.815 235 P CB 1.900 33.573 31.700 -0.046 0.000 0.989 236 A N 2.599 125.269 122.820 -0.250 0.000 2.081 236 A HA 0.373 4.676 4.320 -0.028 0.000 0.214 236 A C 1.610 179.117 177.584 -0.128 0.000 1.158 236 A CA 1.302 53.248 52.037 -0.152 0.000 0.724 236 A CB -1.112 17.785 19.000 -0.172 0.000 0.826 236 A HN 0.692 nan 8.150 nan 0.000 0.463 237 G N 0.169 108.871 108.800 -0.163 0.000 2.238 237 G HA2 -0.261 3.682 3.960 -0.028 0.000 0.217 237 G HA3 -0.261 3.682 3.960 -0.028 0.000 0.217 237 G C 0.398 175.226 174.900 -0.120 0.000 0.996 237 G CA 0.756 45.786 45.100 -0.116 0.000 0.632 237 G HN 0.790 nan 8.290 nan 0.000 0.503 238 D N -0.040 120.273 120.400 -0.144 0.000 2.402 238 D HA 0.455 5.078 4.640 -0.028 0.000 0.216 238 D C 1.679 177.893 176.300 -0.143 0.000 1.128 238 D CA 0.633 54.560 54.000 -0.121 0.000 0.833 238 D CB -0.168 40.573 40.800 -0.099 0.000 0.971 238 D HN 1.608 nan 8.370 nan 0.000 0.503 239 G N -0.083 108.593 108.800 -0.206 0.000 2.195 239 G HA2 -0.230 3.713 3.960 -0.028 0.000 0.224 239 G HA3 -0.230 3.713 3.960 -0.028 0.000 0.224 239 G C 0.471 175.206 174.900 -0.275 0.000 0.990 239 G CA 0.286 45.264 45.100 -0.204 0.000 0.639 239 G HN 0.800 nan 8.290 nan 0.000 0.514 240 T N -1.338 112.999 114.554 -0.362 0.000 2.948 240 T HA 0.819 5.152 4.350 -0.028 0.000 0.285 240 T C -0.140 174.069 174.700 -0.818 0.000 1.019 240 T CA -0.822 61.064 62.100 -0.357 0.000 1.013 240 T CB 2.255 71.019 68.868 -0.174 0.000 1.117 240 T HN 0.342 nan 8.240 nan 0.000 0.533 241 F N -0.171 119.483 119.950 -0.493 0.000 2.613 241 F HA 0.662 5.109 4.527 -0.133 0.000 0.342 241 F C 0.519 175.699 175.800 -1.034 0.000 1.066 241 F CA -0.940 56.651 58.000 -0.681 0.000 1.002 241 F CB 2.102 40.744 39.000 -0.597 0.000 1.319 241 F HN 0.582 nan 8.300 nan 0.000 0.495 242 Q N 0.669 120.317 119.800 -0.254 0.000 2.456 242 Q HA 0.628 4.951 4.340 -0.028 0.000 0.284 242 Q C -1.528 174.713 176.000 0.401 0.000 1.061 242 Q CA -1.318 54.562 55.803 0.129 0.000 0.799 242 Q CB 3.824 32.690 28.738 0.214 0.000 1.445 242 Q HN 0.525 nan 8.270 nan 0.000 0.411 243 K N 1.165 121.882 120.400 0.529 0.000 2.610 243 K HA 0.462 4.766 4.320 -0.028 0.000 0.278 243 K C -2.025 174.756 176.600 0.301 0.000 0.964 243 K CA -0.594 55.880 56.287 0.312 0.000 0.859 243 K CB 1.835 34.507 32.500 0.288 0.000 1.434 243 K HN 0.746 nan 8.250 nan 0.000 0.410 244 W N 0.767 122.028 121.300 -0.065 0.000 3.083 244 W HA 0.824 5.471 4.660 -0.020 0.000 0.333 244 W C -1.898 174.527 176.519 -0.156 0.000 1.217 244 W CA -1.115 56.071 57.345 -0.265 0.000 1.170 244 W CB 1.427 30.380 29.460 -0.845 0.000 1.437 244 W HN 0.677 nan 8.180 nan 0.000 0.557 245 A N 1.472 124.519 122.820 0.378 0.000 2.375 245 A HA 0.820 5.123 4.320 -0.028 0.000 0.295 245 A C -1.278 176.706 177.584 0.667 0.000 1.066 245 A CA -0.492 51.809 52.037 0.439 0.000 0.722 245 A CB 1.093 20.277 19.000 0.308 0.000 1.206 245 A HN 1.213 nan 8.150 nan 0.000 0.435 246 A N 1.551 124.652 122.820 0.469 0.000 2.374 246 A HA 0.892 5.195 4.320 -0.028 0.000 0.317 246 A C -0.365 177.100 177.584 -0.198 0.000 1.094 246 A CA -0.253 51.849 52.037 0.109 0.000 0.765 246 A CB 1.437 20.468 19.000 0.051 0.000 1.268 246 A HN 2.159 nan 8.150 nan 0.000 0.438 247 V N -0.745 118.821 119.914 -0.580 0.000 2.925 247 V HA 0.776 4.879 4.120 -0.028 0.000 0.311 247 V C -0.615 175.130 176.094 -0.581 0.000 1.104 247 V CA -0.882 61.059 62.300 -0.598 0.000 0.954 247 V CB 1.336 32.642 31.823 -0.860 0.000 1.022 247 V HN 0.690 nan 8.190 nan 0.000 0.427 248 V N 3.173 122.836 119.914 -0.419 0.000 2.383 248 V HA 0.457 4.560 4.120 -0.028 0.000 0.275 248 V C 0.092 175.919 176.094 -0.444 0.000 1.036 248 V CA -0.389 61.675 62.300 -0.394 0.000 0.889 248 V CB 1.249 32.916 31.823 -0.260 0.000 0.985 248 V HN 0.726 nan 8.190 nan 0.000 0.459 249 V N 7.990 127.581 119.914 -0.539 0.000 2.370 249 V HA 0.340 4.443 4.120 -0.028 0.000 0.283 249 V C -2.284 173.655 176.094 -0.257 0.000 1.023 249 V CA -2.057 59.936 62.300 -0.512 0.000 0.857 249 V CB 1.827 33.223 31.823 -0.711 0.000 0.985 249 V HN 0.740 nan 8.190 nan 0.000 0.443 250 P HA 0.113 nan 4.420 nan 0.000 0.271 250 P C 0.133 177.416 177.300 -0.028 0.000 1.233 250 P CA -0.084 62.981 63.100 -0.058 0.000 0.764 250 P CB 0.261 31.973 31.700 0.020 0.000 0.825 251 S N 2.607 118.282 115.700 -0.042 0.000 2.711 251 S HA 0.080 4.533 4.470 -0.028 0.000 0.320 251 S C 1.443 176.065 174.600 0.038 0.000 1.240 251 S CA 0.331 58.531 58.200 -0.000 0.000 1.034 251 S CB -0.895 62.315 63.200 0.017 0.000 0.741 251 S HN 1.031 nan 8.310 nan 0.000 0.496 252 G N 2.227 111.059 108.800 0.054 0.000 2.148 252 G HA2 -0.267 3.676 3.960 -0.028 0.000 0.254 252 G HA3 -0.267 3.676 3.960 -0.028 0.000 0.254 252 G C 0.261 175.216 174.900 0.092 0.000 0.981 252 G CA 0.532 45.674 45.100 0.071 0.000 0.670 252 G HN 0.805 nan 8.290 nan 0.000 0.528 253 Q N -1.055 118.809 119.800 0.106 0.000 2.139 253 Q HA 0.257 4.580 4.340 -0.028 0.000 0.219 253 Q C 1.659 177.808 176.000 0.249 0.000 0.805 253 Q CA 0.063 55.967 55.803 0.168 0.000 1.024 253 Q CB 0.417 29.276 28.738 0.201 0.000 1.163 253 Q HN 0.506 nan 8.270 nan 0.000 0.485 254 E N 1.614 121.930 120.200 0.193 0.000 2.085 254 E HA -0.270 4.063 4.350 -0.028 0.000 0.194 254 E C 1.844 178.647 176.600 0.339 0.000 0.994 254 E CA 1.755 58.304 56.400 0.248 0.000 0.801 254 E CB -0.026 29.849 29.700 0.292 0.000 0.743 254 E HN 0.452 nan 8.360 nan 0.000 0.453 255 Q N 0.381 120.338 119.800 0.263 0.000 2.297 255 Q HA -0.133 4.190 4.340 -0.028 0.000 0.208 255 Q C 1.722 177.842 176.000 0.201 0.000 0.981 255 Q CA 1.165 57.098 55.803 0.216 0.000 0.876 255 Q CB -0.234 28.592 28.738 0.147 0.000 0.921 255 Q HN 0.195 nan 8.270 nan 0.000 0.446 256 R N -0.390 120.236 120.500 0.209 0.000 2.189 256 R HA 0.020 4.343 4.340 -0.028 0.000 0.218 256 R C -0.133 176.189 176.300 0.038 0.000 1.074 256 R CA 0.489 56.630 56.100 0.068 0.000 0.991 256 R CB 0.043 30.301 30.300 -0.071 0.000 0.883 256 R HN 0.253 nan 8.270 nan 0.000 0.457 257 Y N 0.804 121.208 120.300 0.173 0.000 2.320 257 Y HA 0.199 4.731 4.550 -0.028 0.000 0.334 257 Y C 0.602 176.728 175.900 0.377 0.000 1.055 257 Y CA -0.761 57.506 58.100 0.278 0.000 1.143 257 Y CB 1.582 40.171 38.460 0.215 0.000 1.193 257 Y HN -0.107 nan 8.280 nan 0.000 0.477 258 T N -0.553 114.302 114.554 0.503 0.000 2.863 258 T HA 0.481 4.815 4.350 -0.028 0.000 0.285 258 T C -0.893 173.750 174.700 -0.094 0.000 1.009 258 T CA -0.864 61.344 62.100 0.180 0.000 0.989 258 T CB 1.192 70.078 68.868 0.029 0.000 1.004 258 T HN 0.777 nan 8.240 nan 0.000 0.455 259 c N 4.581 122.843 118.600 -0.564 0.000 2.329 259 c HA 0.595 5.148 4.570 -0.028 0.000 0.329 259 c C -0.390 173.259 174.090 -0.736 0.000 1.275 259 c CA -0.409 55.351 56.329 -0.947 0.000 1.726 259 c CB -0.800 40.994 42.510 -1.194 0.000 2.291 259 c HN 0.997 nan 8.230 nan 0.000 0.514 260 H N 4.394 123.291 119.070 -0.289 0.000 2.466 260 H HA 0.553 5.091 4.556 -0.029 0.000 0.338 260 H C -0.789 174.445 175.328 -0.157 0.000 1.091 260 H CA -0.297 55.656 56.048 -0.158 0.000 1.207 260 H CB 1.797 31.503 29.762 -0.094 0.000 1.466 260 H HN 0.529 nan 8.280 nan 0.000 0.493 261 V N 3.853 123.745 119.914 -0.038 0.000 2.483 261 V HA 0.251 4.354 4.120 -0.028 0.000 0.297 261 V C -0.319 175.762 176.094 -0.022 0.000 1.027 261 V CA -0.822 61.443 62.300 -0.058 0.000 0.855 261 V CB 1.938 33.713 31.823 -0.079 0.000 0.995 261 V HN 0.721 nan 8.190 nan 0.000 0.424 262 Q N 3.039 122.821 119.800 -0.029 0.000 2.330 262 Q HA 0.712 5.035 4.340 -0.028 0.000 0.269 262 Q C -1.239 174.759 176.000 -0.004 0.000 1.022 262 Q CA -0.635 55.158 55.803 -0.016 0.000 0.796 262 Q CB 2.646 31.366 28.738 -0.031 0.000 1.271 262 Q HN 0.890 nan 8.270 nan 0.000 0.450 263 H N -0.084 118.930 119.070 -0.094 0.000 3.085 263 H HA 0.050 4.586 4.556 -0.033 0.000 0.356 263 H C -0.062 175.238 175.328 -0.047 0.000 1.178 263 H CA -0.461 55.525 56.048 -0.104 0.000 1.214 263 H CB 1.386 31.058 29.762 -0.150 0.000 1.881 263 H HN 0.744 nan 8.280 nan 0.000 0.538 264 E N 2.123 121.981 120.200 -0.570 0.000 2.409 264 E HA -0.039 4.294 4.350 -0.028 0.000 0.198 264 E C 0.999 177.569 176.600 -0.050 0.000 1.024 264 E CA 1.009 57.257 56.400 -0.253 0.000 0.861 264 E CB 0.026 29.575 29.700 -0.253 0.000 0.788 264 E HN 0.676 nan 8.360 nan 0.000 0.521 265 G N 1.056 109.955 108.800 0.166 0.000 2.880 265 G HA2 0.102 4.045 3.960 -0.028 0.000 0.209 265 G HA3 0.102 4.045 3.960 -0.028 0.000 0.209 265 G C 0.524 175.535 174.900 0.186 0.000 1.157 265 G CA -0.294 44.973 45.100 0.278 0.000 0.779 265 G HN 0.099 nan 8.290 nan 0.000 0.539 266 L N 1.447 122.760 121.223 0.150 0.000 2.289 266 L HA 0.271 4.595 4.340 -0.028 0.000 0.285 266 L C -0.754 176.149 176.870 0.055 0.000 1.049 266 L CA -1.841 53.054 54.840 0.092 0.000 0.804 266 L CB 2.034 44.140 42.059 0.078 0.000 1.195 266 L HN -0.047 nan 8.230 nan 0.000 0.428 267 P HA -0.131 nan 4.420 nan 0.000 0.221 267 P C -0.448 176.865 177.300 0.023 0.000 1.145 267 P CA 1.227 64.347 63.100 0.032 0.000 0.795 267 P CB 0.176 31.895 31.700 0.031 0.000 0.775 268 K N -2.033 118.382 120.400 0.024 0.000 2.598 268 K HA 0.493 4.796 4.320 -0.028 0.000 0.271 268 K C -3.470 173.143 176.600 0.021 0.000 0.947 268 K CA -1.988 54.309 56.287 0.018 0.000 0.854 268 K CB 0.463 32.972 32.500 0.016 0.000 1.401 268 K HN -0.362 nan 8.250 nan 0.000 0.415 269 P HA 0.031 nan 4.420 nan 0.000 0.266 269 P C -0.791 176.524 177.300 0.025 0.000 1.193 269 P CA -0.112 63.002 63.100 0.024 0.000 0.770 269 P CB 0.397 32.115 31.700 0.030 0.000 0.836 270 L N 1.873 123.102 121.223 0.011 0.000 2.343 270 L HA 0.454 4.777 4.340 -0.028 0.000 0.275 270 L C 0.379 177.213 176.870 -0.059 0.000 1.056 270 L CA -0.117 54.712 54.840 -0.018 0.000 0.804 270 L CB 1.219 43.257 42.059 -0.035 0.000 1.203 270 L HN 0.287 nan 8.230 nan 0.000 0.440 271 T N 3.765 118.263 114.554 -0.094 0.000 2.963 271 T HA 0.496 4.830 4.350 -0.028 0.000 0.328 271 T C -0.279 174.317 174.700 -0.172 0.000 1.048 271 T CA -0.435 61.534 62.100 -0.218 0.000 1.033 271 T CB 0.538 69.347 68.868 -0.098 0.000 1.010 271 T HN 0.251 nan 8.240 nan 0.000 0.469 272 L N 2.619 123.706 121.223 -0.226 0.000 2.352 272 L HA 0.757 5.080 4.340 -0.028 0.000 0.269 272 L C 0.353 177.189 176.870 -0.057 0.000 1.034 272 L CA -1.124 53.647 54.840 -0.115 0.000 0.806 272 L CB 1.450 43.443 42.059 -0.109 0.000 1.244 272 L HN 0.377 nan 8.230 nan 0.000 0.447 273 R N 1.269 121.801 120.500 0.054 0.000 2.566 273 R HA 0.170 4.493 4.340 -0.028 0.000 0.271 273 R C -1.647 174.783 176.300 0.218 0.000 1.071 273 R CA -0.659 55.544 56.100 0.170 0.000 0.915 273 R CB 1.974 32.345 30.300 0.118 0.000 1.228 273 R HN 0.735 nan 8.270 nan 0.000 0.449 274 W N 6.560 127.970 121.300 0.184 0.000 2.368 274 W HA 0.165 4.808 4.660 -0.029 0.000 0.316 274 W C -0.796 175.785 176.519 0.103 0.000 1.375 274 W CA 0.656 58.094 57.345 0.155 0.000 1.261 274 W CB 0.472 30.049 29.460 0.195 0.000 1.298 274 W HN 0.834 nan 8.180 nan 0.000 0.539 275 E N 0.000 119.882 120.200 -0.530 0.000 2.725 275 E HA 0.000 4.333 4.350 -0.028 0.000 0.291 275 E CA 0.000 56.211 56.400 -0.315 0.000 0.976 275 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440