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 1hhg_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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.828 174.900 -0.119 0.000 0.946 1 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 2 S N 1.157 116.734 115.700 -0.205 0.000 2.610 2 S HA 0.754 5.224 4.470 -0.000 0.000 0.273 2 S C -0.417 173.951 174.600 -0.387 0.000 1.274 2 S CA -0.653 57.466 58.200 -0.135 0.000 1.023 2 S CB 1.059 64.214 63.200 -0.074 0.000 0.962 2 S HN 0.594 nan 8.310 nan 0.000 0.523 3 H N 0.383 119.487 119.070 0.057 0.000 2.928 3 H HA 0.639 5.195 4.556 -0.000 0.000 0.371 3 H C -0.814 174.541 175.328 0.045 0.000 1.186 3 H CA -0.628 55.440 56.048 0.034 0.000 1.134 3 H CB 2.110 31.844 29.762 -0.047 0.000 1.824 3 H HN 0.731 nan 8.280 nan 0.000 0.554 4 S N 1.317 117.136 115.700 0.199 0.000 2.546 4 S HA 0.458 4.928 4.470 -0.000 0.000 0.272 4 S C -0.612 174.125 174.600 0.228 0.000 1.140 4 S CA -0.939 57.374 58.200 0.189 0.000 0.920 4 S CB 2.338 65.624 63.200 0.143 0.000 1.083 4 S HN 0.586 nan 8.310 nan 0.000 0.476 5 M N 3.552 123.315 119.600 0.273 0.000 2.205 5 M HA 0.605 5.084 4.480 -0.000 0.000 0.344 5 M C -1.157 175.334 176.300 0.318 0.000 1.085 5 M CA -0.293 55.212 55.300 0.343 0.000 1.001 5 M CB 0.864 33.737 32.600 0.455 0.000 1.626 5 M HN 0.707 nan 8.290 nan 0.000 0.442 6 R N 3.698 124.325 120.500 0.211 0.000 2.795 6 R HA 0.528 4.868 4.340 -0.000 0.000 0.275 6 R C -1.958 174.199 176.300 -0.239 0.000 0.981 6 R CA -0.639 55.446 56.100 -0.025 0.000 0.917 6 R CB 1.731 31.867 30.300 -0.274 0.000 1.202 6 R HN 0.700 nan 8.270 nan 0.000 0.469 7 Y N 0.561 120.493 120.300 -0.613 0.000 2.442 7 Y HA 0.508 5.058 4.550 -0.000 0.000 0.344 7 Y C -0.598 174.517 175.900 -1.308 0.000 0.976 7 Y CA -0.680 56.943 58.100 -0.795 0.000 1.040 7 Y CB 1.788 39.719 38.460 -0.881 0.000 1.228 7 Y HN 0.370 nan 8.280 nan 0.000 0.451 8 F N 3.572 123.105 119.950 -0.696 0.000 2.507 8 F HA 0.650 5.177 4.527 -0.000 0.000 0.325 8 F C -1.128 174.158 175.800 -0.857 0.000 1.116 8 F CA -1.054 56.590 58.000 -0.594 0.000 0.930 8 F CB 1.158 39.984 39.000 -0.290 0.000 1.146 8 F HN 0.171 nan 8.300 nan 0.000 0.447 9 F N 0.396 120.379 119.950 0.055 0.000 2.556 9 F HA 0.653 5.179 4.527 -0.000 0.000 0.314 9 F C -0.211 175.483 175.800 -0.177 0.000 1.106 9 F CA -0.999 56.911 58.000 -0.150 0.000 0.911 9 F CB 2.463 41.455 39.000 -0.013 0.000 1.190 9 F HN 0.205 nan 8.300 nan 0.000 0.448 10 T N 1.256 115.731 114.554 -0.132 0.000 2.881 10 T HA 0.444 4.793 4.350 -0.000 0.000 0.291 10 T C -0.820 173.882 174.700 0.003 0.000 0.990 10 T CA -0.699 61.369 62.100 -0.054 0.000 0.976 10 T CB 1.581 70.411 68.868 -0.063 0.000 0.970 10 T HN 0.480 nan 8.240 nan 0.000 0.438 11 S N 2.311 118.074 115.700 0.105 0.000 2.478 11 S HA 0.694 5.164 4.470 -0.000 0.000 0.312 11 S C -0.561 174.128 174.600 0.148 0.000 1.094 11 S CA -0.548 57.773 58.200 0.203 0.000 1.081 11 S CB 0.672 64.058 63.200 0.310 0.000 1.007 11 S HN 0.506 nan 8.310 nan 0.000 0.475 12 V N 4.610 124.597 119.914 0.121 0.000 2.444 12 V HA 0.447 4.567 4.120 -0.000 0.000 0.294 12 V C 0.125 176.272 176.094 0.088 0.000 1.022 12 V CA -0.932 61.417 62.300 0.083 0.000 0.850 12 V CB 1.677 33.521 31.823 0.036 0.000 0.992 12 V HN 0.960 nan 8.190 nan 0.000 0.426 13 S N 5.067 120.823 115.700 0.093 0.000 2.585 13 S HA 0.590 5.060 4.470 -0.000 0.000 0.273 13 S C -0.102 174.520 174.600 0.038 0.000 1.339 13 S CA -0.748 57.502 58.200 0.083 0.000 1.028 13 S CB 0.726 63.995 63.200 0.114 0.000 0.906 13 S HN 0.711 nan 8.310 nan 0.000 0.528 14 R N 1.482 122.003 120.500 0.034 0.000 2.415 14 R HA 0.357 4.697 4.340 -0.000 0.000 0.292 14 R C -3.067 173.242 176.300 0.014 0.000 1.295 14 R CA -1.721 54.386 56.100 0.012 0.000 1.137 14 R CB 1.104 31.412 30.300 0.015 0.000 1.135 14 R HN 0.436 nan 8.270 nan 0.000 0.560 15 P HA -0.009 nan 4.420 nan 0.000 0.264 15 P C 0.890 178.196 177.300 0.009 0.000 1.193 15 P CA 0.977 64.084 63.100 0.012 0.000 0.763 15 P CB 1.024 32.726 31.700 0.002 0.000 0.810 16 G N 3.702 112.510 108.800 0.014 0.000 2.435 16 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.245 16 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.245 16 G C 0.696 175.602 174.900 0.011 0.000 1.073 16 G CA -0.165 44.941 45.100 0.011 0.000 0.638 16 G HN 0.562 nan 8.290 nan 0.000 0.521 17 R N 1.204 121.711 120.500 0.011 0.000 3.534 17 R HA 0.493 4.833 4.340 -0.000 0.000 0.312 17 R C 1.173 177.483 176.300 0.017 0.000 1.419 17 R CA 0.524 56.630 56.100 0.010 0.000 1.262 17 R CB 0.003 30.306 30.300 0.005 0.000 1.437 17 R HN 1.435 nan 8.270 nan 0.000 0.627 18 G N 1.641 110.453 108.800 0.020 0.000 2.681 18 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 18 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 18 G C -0.474 174.448 174.900 0.037 0.000 1.353 18 G CA -0.617 44.499 45.100 0.027 0.000 0.872 18 G HN 0.445 nan 8.290 nan 0.000 0.557 19 E N 0.616 120.842 120.200 0.043 0.000 2.467 19 E HA 0.275 4.625 4.350 -0.000 0.000 0.264 19 E C -2.259 174.383 176.600 0.069 0.000 1.020 19 E CA -0.559 55.875 56.400 0.056 0.000 0.945 19 E CB -0.545 29.191 29.700 0.060 0.000 0.942 19 E HN 0.323 nan 8.360 nan 0.000 0.449 20 P HA 0.071 nan 4.420 nan 0.000 0.271 20 P C -0.268 177.109 177.300 0.128 0.000 1.238 20 P CA -0.021 63.143 63.100 0.107 0.000 0.794 20 P CB 0.433 32.212 31.700 0.131 0.000 0.959 21 R N 1.069 121.646 120.500 0.128 0.000 2.407 21 R HA 0.506 4.846 4.340 -0.000 0.000 0.303 21 R C -1.401 175.038 176.300 0.231 0.000 0.981 21 R CA -0.589 55.595 56.100 0.140 0.000 0.905 21 R CB 0.324 30.664 30.300 0.067 0.000 1.099 21 R HN 0.384 nan 8.270 nan 0.000 0.459 22 F N 6.120 126.133 119.950 0.105 0.000 2.477 22 F HA 0.470 4.996 4.527 -0.000 0.000 0.335 22 F C -1.147 174.757 175.800 0.173 0.000 1.130 22 F CA -0.958 57.130 58.000 0.147 0.000 0.948 22 F CB 0.935 40.066 39.000 0.218 0.000 1.154 22 F HN 0.250 nan 8.300 nan 0.000 0.439 23 I N 5.452 125.777 120.570 -0.408 0.000 2.441 23 I HA 0.670 4.840 4.170 -0.000 0.000 0.295 23 I C -0.374 175.458 176.117 -0.476 0.000 0.994 23 I CA -0.751 60.367 61.300 -0.304 0.000 1.144 23 I CB 1.223 39.111 38.000 -0.187 0.000 1.314 23 I HN 0.738 nan 8.210 nan 0.000 0.445 24 A N 6.384 129.074 122.820 -0.216 0.000 2.393 24 A HA 0.849 5.169 4.320 -0.000 0.000 0.306 24 A C -0.762 176.797 177.584 -0.043 0.000 1.050 24 A CA -0.520 51.456 52.037 -0.101 0.000 0.724 24 A CB 1.997 21.175 19.000 0.296 0.000 1.248 24 A HN 0.614 nan 8.150 nan 0.000 0.424 25 V N -0.568 119.283 119.914 -0.104 0.000 3.007 25 V HA 1.016 5.136 4.120 -0.000 0.000 0.311 25 V C 0.031 176.025 176.094 -0.167 0.000 1.120 25 V CA -0.052 62.174 62.300 -0.123 0.000 0.980 25 V CB 1.499 33.267 31.823 -0.092 0.000 1.033 25 V HN 1.594 nan 8.190 nan 0.000 0.429 26 G N 1.169 109.687 108.800 -0.470 0.000 2.498 26 G HA2 0.768 4.728 3.960 -0.000 0.000 0.312 26 G HA3 0.768 4.728 3.960 -0.000 0.000 0.312 26 G C -2.164 172.476 174.900 -0.434 0.000 1.230 26 G CA -0.773 43.820 45.100 -0.844 0.000 0.968 26 G HN 0.752 nan 8.290 nan 0.000 0.481 27 Y N -0.821 119.474 120.300 -0.009 0.000 2.534 27 Y HA 0.552 5.101 4.550 -0.000 0.000 0.345 27 Y C -0.312 175.844 175.900 0.427 0.000 1.031 27 Y CA -0.754 57.543 58.100 0.328 0.000 1.022 27 Y CB 2.865 41.498 38.460 0.288 0.000 1.292 27 Y HN 0.413 nan 8.280 nan 0.000 0.459 28 V N 3.566 123.808 119.914 0.547 0.000 2.540 28 V HA 0.309 4.428 4.120 -0.000 0.000 0.302 28 V C -0.187 176.142 176.094 0.391 0.000 1.035 28 V CA -0.915 61.583 62.300 0.331 0.000 0.873 28 V CB 1.444 33.326 31.823 0.098 0.000 0.992 28 V HN 0.977 nan 8.190 nan 0.000 0.428 29 D N 2.841 123.439 120.400 0.330 0.000 3.793 29 D HA -0.267 4.373 4.640 -0.000 0.000 0.154 29 D C 0.640 177.143 176.300 0.338 0.000 0.841 29 D CA 2.119 56.294 54.000 0.292 0.000 0.960 29 D CB -0.194 40.809 40.800 0.338 0.000 0.443 29 D HN 0.760 nan 8.370 nan 0.000 0.401 30 D N 0.477 121.128 120.400 0.418 0.000 2.340 30 D HA 0.066 4.706 4.640 -0.000 0.000 0.217 30 D C -0.100 176.619 176.300 0.698 0.000 1.081 30 D CA 0.355 54.634 54.000 0.465 0.000 0.842 30 D CB 0.203 41.195 40.800 0.321 0.000 0.934 30 D HN 0.104 nan 8.370 nan 0.000 0.511 31 T N 1.400 116.336 114.554 0.636 0.000 2.743 31 T HA 0.110 4.460 4.350 -0.000 0.000 0.293 31 T C 0.247 175.133 174.700 0.310 0.000 0.945 31 T CA -0.378 61.996 62.100 0.457 0.000 1.030 31 T CB 2.007 71.122 68.868 0.411 0.000 0.912 31 T HN -0.006 nan 8.240 nan 0.000 0.483 32 Q N 2.664 122.407 119.800 -0.095 0.000 2.313 32 Q HA 0.237 4.577 4.340 -0.000 0.000 0.266 32 Q C -0.098 175.807 176.000 -0.158 0.000 0.989 32 Q CA -0.223 55.208 55.803 -0.621 0.000 0.890 32 Q CB 0.304 28.571 28.738 -0.786 0.000 1.200 32 Q HN 0.827 nan 8.270 nan 0.000 0.396 33 F N 2.661 122.413 119.950 -0.331 0.000 2.789 33 F HA 0.306 4.833 4.527 -0.000 0.000 0.320 33 F C -0.395 175.253 175.800 -0.254 0.000 1.079 33 F CA -0.371 57.410 58.000 -0.365 0.000 1.205 33 F CB 0.213 38.898 39.000 -0.524 0.000 1.046 33 F HN 0.190 nan 8.300 nan 0.000 0.586 34 V N 0.315 119.835 119.914 -0.658 0.000 3.159 34 V HA 0.889 5.009 4.120 -0.000 0.000 0.308 34 V C -0.862 175.095 176.094 -0.230 0.000 1.190 34 V CA -1.206 60.897 62.300 -0.329 0.000 1.037 34 V CB 1.928 33.612 31.823 -0.230 0.000 1.060 34 V HN 0.572 nan 8.190 nan 0.000 0.437 35 R N 1.103 121.563 120.500 -0.066 0.000 2.734 35 R HA 0.879 5.219 4.340 -0.000 0.000 0.271 35 R C -2.049 174.326 176.300 0.126 0.000 1.021 35 R CA -0.655 55.429 56.100 -0.027 0.000 0.893 35 R CB 1.943 32.186 30.300 -0.095 0.000 1.244 35 R HN 0.999 nan 8.270 nan 0.000 0.464 36 F N 1.025 120.963 119.950 -0.021 0.000 2.615 36 F HA 0.491 5.018 4.527 -0.000 0.000 0.312 36 F C -2.002 173.791 175.800 -0.012 0.000 1.119 36 F CA -0.642 57.376 58.000 0.029 0.000 0.979 36 F CB 2.511 41.588 39.000 0.128 0.000 1.266 36 F HN 0.800 nan 8.300 nan 0.000 0.444 37 D N 2.890 122.767 120.400 -0.871 0.000 2.855 37 D HA 0.323 4.963 4.640 -0.000 0.000 0.241 37 D C 0.051 175.884 176.300 -0.779 0.000 1.277 37 D CA -0.307 53.345 54.000 -0.580 0.000 0.918 37 D CB 2.249 42.861 40.800 -0.314 0.000 1.462 37 D HN 0.392 nan 8.370 nan 0.000 0.559 38 S N 2.275 117.736 115.700 -0.397 0.000 2.372 38 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 38 S C 0.883 175.409 174.600 -0.124 0.000 1.044 38 S CA 1.254 59.384 58.200 -0.118 0.000 1.050 38 S CB -0.135 63.146 63.200 0.136 0.000 0.901 38 S HN 0.616 nan 8.310 nan 0.000 0.447 39 D N 1.534 121.864 120.400 -0.116 0.000 2.352 39 D HA 0.319 4.959 4.640 -0.000 0.000 0.232 39 D C 0.402 176.640 176.300 -0.104 0.000 1.055 39 D CA 0.148 54.101 54.000 -0.078 0.000 0.891 39 D CB -0.239 40.527 40.800 -0.057 0.000 0.897 39 D HN 0.382 nan 8.370 nan 0.000 0.529 40 A N 0.165 122.884 122.820 -0.168 0.000 2.322 40 A HA 0.583 4.903 4.320 -0.000 0.000 0.269 40 A C 1.566 179.092 177.584 -0.096 0.000 1.094 40 A CA 0.098 52.045 52.037 -0.150 0.000 0.807 40 A CB 0.914 19.784 19.000 -0.217 0.000 1.047 40 A HN 0.117 nan 8.150 nan 0.000 0.487 41 A N 1.380 124.158 122.820 -0.070 0.000 1.865 41 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 41 A C 2.541 180.108 177.584 -0.028 0.000 1.191 41 A CA 2.595 54.607 52.037 -0.041 0.000 0.623 41 A CB -1.317 17.660 19.000 -0.039 0.000 0.826 41 A HN 1.515 nan 8.150 nan 0.000 0.444 42 S N -1.654 114.021 115.700 -0.041 0.000 2.389 42 S HA -0.335 4.135 4.470 -0.000 0.000 0.229 42 S C 1.059 175.680 174.600 0.035 0.000 1.048 42 S CA 2.240 60.429 58.200 -0.018 0.000 1.117 42 S CB -0.414 62.759 63.200 -0.045 0.000 1.020 42 S HN 0.624 nan 8.310 nan 0.000 0.430 43 Q N 0.040 119.870 119.800 0.050 0.000 2.494 43 Q HA -0.132 4.208 4.340 -0.000 0.000 0.272 43 Q C -0.295 175.911 176.000 0.343 0.000 1.145 43 Q CA 1.071 57.007 55.803 0.222 0.000 0.943 43 Q CB -1.694 27.149 28.738 0.174 0.000 1.338 43 Q HN 0.717 nan 8.270 nan 0.000 0.492 44 R N -0.719 119.954 120.500 0.287 0.000 2.867 44 R HA 0.619 4.959 4.340 -0.000 0.000 0.268 44 R C -0.092 176.422 176.300 0.356 0.000 1.014 44 R CA -1.285 54.978 56.100 0.271 0.000 0.946 44 R CB 0.884 31.262 30.300 0.130 0.000 1.208 44 R HN 0.061 nan 8.270 nan 0.000 0.477 45 M N 1.770 121.565 119.600 0.326 0.000 2.162 45 M HA 0.150 4.630 4.480 -0.000 0.000 0.356 45 M C -0.740 175.667 176.300 0.178 0.000 1.303 45 M CA 0.744 56.259 55.300 0.358 0.000 1.116 45 M CB 0.579 33.422 32.600 0.405 0.000 1.632 45 M HN 0.361 nan 8.290 nan 0.000 0.469 46 E N 6.327 126.544 120.200 0.028 0.000 2.202 46 E HA 0.518 4.868 4.350 -0.000 0.000 0.272 46 E C -2.465 173.961 176.600 -0.289 0.000 0.951 46 E CA -2.079 54.170 56.400 -0.253 0.000 0.813 46 E CB 1.105 30.698 29.700 -0.180 0.000 1.151 46 E HN 0.476 nan 8.360 nan 0.000 0.398 47 P HA 0.129 nan 4.420 nan 0.000 0.275 47 P C -0.289 176.899 177.300 -0.187 0.000 1.228 47 P CA -0.261 62.693 63.100 -0.243 0.000 0.786 47 P CB 0.883 32.396 31.700 -0.312 0.000 0.927 48 R N 0.374 120.773 120.500 -0.169 0.000 2.569 48 R HA 0.547 4.887 4.340 -0.000 0.000 0.422 48 R C -0.198 175.996 176.300 -0.177 0.000 0.980 48 R CA -0.306 55.689 56.100 -0.175 0.000 1.164 48 R CB 0.634 30.818 30.300 -0.193 0.000 1.520 48 R HN 0.582 nan 8.270 nan 0.000 0.567 49 A N 1.142 123.814 122.820 -0.246 0.000 2.549 49 A HA 0.590 4.910 4.320 -0.000 0.000 0.297 49 A C -2.227 175.160 177.584 -0.329 0.000 1.061 49 A CA -1.072 50.795 52.037 -0.284 0.000 0.690 49 A CB 1.974 20.695 19.000 -0.465 0.000 1.287 49 A HN -0.162 nan 8.150 nan 0.000 0.402 50 P HA -0.097 nan 4.420 nan 0.000 0.221 50 P C 1.200 178.496 177.300 -0.006 0.000 1.150 50 P CA 1.214 64.287 63.100 -0.045 0.000 0.800 50 P CB -0.101 31.620 31.700 0.036 0.000 0.787 51 W N -0.412 120.909 121.300 0.036 0.000 2.825 51 W HA 0.118 4.778 4.660 -0.000 0.000 0.243 51 W C 1.098 177.649 176.519 0.054 0.000 1.293 51 W CA -0.204 57.160 57.345 0.032 0.000 1.403 51 W CB -1.168 28.293 29.460 0.001 0.000 1.134 51 W HN -0.121 nan 8.180 nan 0.000 0.666 52 I N 1.336 121.681 120.570 -0.374 0.000 3.941 52 I HA 0.012 4.182 4.170 -0.000 0.000 0.321 52 I C 2.194 178.415 176.117 0.174 0.000 1.284 52 I CA 0.654 61.829 61.300 -0.208 0.000 1.226 52 I CB -0.114 37.608 38.000 -0.463 0.000 1.045 52 I HN -0.165 nan 8.210 nan 0.000 0.420 53 E N 0.024 120.314 120.200 0.150 0.000 2.118 53 E HA -0.315 4.035 4.350 -0.000 0.000 0.195 53 E C 1.796 178.572 176.600 0.294 0.000 0.992 53 E CA 1.222 57.754 56.400 0.220 0.000 0.804 53 E CB -0.221 29.509 29.700 0.050 0.000 0.741 53 E HN 0.583 nan 8.360 nan 0.000 0.458 54 Q N 0.519 120.432 119.800 0.189 0.000 2.364 54 Q HA -0.170 4.170 4.340 -0.000 0.000 0.207 54 Q C 1.706 177.808 176.000 0.170 0.000 0.970 54 Q CA 0.533 56.433 55.803 0.162 0.000 0.888 54 Q CB 0.255 29.064 28.738 0.119 0.000 0.951 54 Q HN 0.162 nan 8.270 nan 0.000 0.469 55 E N 0.030 120.304 120.200 0.125 0.000 2.037 55 E HA -0.141 4.209 4.350 -0.000 0.000 0.214 55 E C 0.739 177.380 176.600 0.069 0.000 1.041 55 E CA 1.583 57.948 56.400 -0.058 0.000 0.872 55 E CB -0.308 29.000 29.700 -0.653 0.000 0.785 55 E HN 0.453 nan 8.360 nan 0.000 0.476 56 G N -1.801 107.110 108.800 0.185 0.000 2.337 56 G HA2 0.102 4.061 3.960 -0.000 0.000 0.310 56 G HA3 0.102 4.061 3.960 -0.000 0.000 0.310 56 G C -2.519 172.563 174.900 0.304 0.000 1.534 56 G CA -0.354 44.885 45.100 0.232 0.000 0.982 56 G HN -0.140 nan 8.290 nan 0.000 0.672 57 P HA -0.109 nan 4.420 nan 0.000 0.216 57 P C 1.602 179.028 177.300 0.209 0.000 1.153 57 P CA 1.813 65.065 63.100 0.253 0.000 0.858 57 P CB 0.322 32.123 31.700 0.168 0.000 0.789 58 E N -0.901 119.392 120.200 0.154 0.000 2.038 58 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 58 E C 2.075 178.721 176.600 0.077 0.000 1.000 58 E CA 1.396 57.861 56.400 0.108 0.000 0.803 58 E CB -1.445 28.320 29.700 0.108 0.000 0.750 58 E HN 0.210 nan 8.360 nan 0.000 0.448 59 Y N -0.410 119.854 120.300 -0.060 0.000 2.053 59 Y HA -0.249 4.301 4.550 -0.000 0.000 0.277 59 Y C 2.003 177.753 175.900 -0.251 0.000 1.159 59 Y CA 2.525 60.485 58.100 -0.233 0.000 1.125 59 Y CB -0.678 37.499 38.460 -0.472 0.000 0.969 59 Y HN 0.182 nan 8.280 nan 0.000 0.492 60 W N 0.521 121.985 121.300 0.274 0.000 2.392 60 W HA -0.185 4.475 4.660 -0.000 0.000 0.279 60 W C 2.096 178.631 176.519 0.028 0.000 1.225 60 W CA 0.720 58.160 57.345 0.157 0.000 1.233 60 W CB -0.127 29.450 29.460 0.194 0.000 1.122 60 W HN 0.130 nan 8.180 nan 0.000 0.561 61 D N -0.693 119.816 120.400 0.181 0.000 2.110 61 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 61 D C 2.423 178.722 176.300 -0.001 0.000 0.975 61 D CA 1.729 55.786 54.000 0.094 0.000 0.839 61 D CB -1.114 39.734 40.800 0.080 0.000 0.996 61 D HN 0.162 nan 8.370 nan 0.000 0.464 62 G N 1.199 109.960 108.800 -0.064 0.000 2.440 62 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 62 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 62 G C 1.485 176.271 174.900 -0.191 0.000 1.154 62 G CA 0.605 45.627 45.100 -0.130 0.000 0.767 62 G HN 0.170 nan 8.290 nan 0.000 0.552 63 E N 0.289 120.337 120.200 -0.254 0.000 2.208 63 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 63 E C 2.679 179.201 176.600 -0.132 0.000 0.988 63 E CA 1.018 57.273 56.400 -0.241 0.000 0.828 63 E CB -0.517 29.005 29.700 -0.297 0.000 0.763 63 E HN 0.323 nan 8.360 nan 0.000 0.478 64 T N 0.913 115.440 114.554 -0.046 0.000 2.867 64 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 64 T C 1.931 176.543 174.700 -0.147 0.000 1.057 64 T CA 0.933 63.003 62.100 -0.049 0.000 1.136 64 T CB 0.050 68.955 68.868 0.062 0.000 0.874 64 T HN 0.109 nan 8.240 nan 0.000 0.466 65 R N 1.014 121.439 120.500 -0.125 0.000 2.070 65 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 65 R C 2.416 178.597 176.300 -0.199 0.000 1.138 65 R CA 1.453 57.474 56.100 -0.132 0.000 0.936 65 R CB -0.019 30.222 30.300 -0.099 0.000 0.839 65 R HN 0.282 nan 8.270 nan 0.000 0.429 66 K N -0.231 120.025 120.400 -0.241 0.000 2.026 66 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 66 K C 2.022 178.292 176.600 -0.550 0.000 1.048 66 K CA 1.473 57.555 56.287 -0.343 0.000 0.929 66 K CB -0.429 31.866 32.500 -0.342 0.000 0.713 66 K HN 0.069 nan 8.250 nan 0.000 0.439 67 V N 1.867 121.474 119.914 -0.512 0.000 2.469 67 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 67 V C 1.806 177.574 176.094 -0.543 0.000 1.064 67 V CA 1.828 63.829 62.300 -0.497 0.000 1.066 67 V CB -0.208 31.388 31.823 -0.379 0.000 0.667 67 V HN 0.256 nan 8.190 nan 0.000 0.461 68 K N -0.400 119.697 120.400 -0.505 0.000 2.228 68 K HA 0.081 4.400 4.320 -0.000 0.000 0.202 68 K C 2.152 178.585 176.600 -0.278 0.000 1.051 68 K CA 1.140 57.191 56.287 -0.394 0.000 0.960 68 K CB -0.295 32.052 32.500 -0.256 0.000 0.743 68 K HN 0.548 nan 8.250 nan 0.000 0.458 69 A N 0.577 123.258 122.820 -0.232 0.000 1.929 69 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 69 A C 1.502 179.012 177.584 -0.124 0.000 1.176 69 A CA 1.276 53.225 52.037 -0.147 0.000 0.628 69 A CB -0.542 18.398 19.000 -0.100 0.000 0.816 69 A HN 0.215 nan 8.150 nan 0.000 0.444 70 H N -0.443 118.418 119.070 -0.348 0.000 2.387 70 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 70 H C 2.556 177.514 175.328 -0.616 0.000 1.090 70 H CA 1.169 56.977 56.048 -0.399 0.000 1.332 70 H CB -0.544 28.978 29.762 -0.399 0.000 1.386 70 H HN 0.492 nan 8.280 nan 0.000 0.516 71 S N -0.181 115.016 115.700 -0.839 0.000 2.351 71 S HA -0.185 4.285 4.470 -0.000 0.000 0.220 71 S C 2.097 176.474 174.600 -0.371 0.000 1.035 71 S CA 1.199 58.788 58.200 -1.017 0.000 1.031 71 S CB 0.053 62.915 63.200 -0.564 0.000 0.928 71 S HN 0.315 nan 8.310 nan 0.000 0.433 72 Q N 0.610 120.274 119.800 -0.227 0.000 2.050 72 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 72 Q C 2.441 178.385 176.000 -0.094 0.000 0.980 72 Q CA 2.002 57.735 55.803 -0.116 0.000 0.840 72 Q CB -1.547 27.134 28.738 -0.095 0.000 0.898 72 Q HN 0.625 nan 8.270 nan 0.000 0.424 73 T N 0.122 114.602 114.554 -0.124 0.000 2.720 73 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 73 T C 1.512 176.158 174.700 -0.091 0.000 1.037 73 T CA 1.811 63.832 62.100 -0.131 0.000 1.144 73 T CB -0.380 68.364 68.868 -0.207 0.000 0.864 73 T HN 0.448 nan 8.240 nan 0.000 0.444 74 H N 0.953 119.977 119.070 -0.077 0.000 2.521 74 H HA 0.050 4.606 4.556 -0.000 0.000 0.286 74 H C 2.239 177.605 175.328 0.063 0.000 1.034 74 H CA 0.969 57.050 56.048 0.056 0.000 1.278 74 H CB -0.008 29.832 29.762 0.129 0.000 1.386 74 H HN 0.424 nan 8.280 nan 0.000 0.567 75 R N -0.302 120.266 120.500 0.113 0.000 2.334 75 R HA 0.129 4.469 4.340 -0.000 0.000 0.216 75 R C 0.913 177.236 176.300 0.038 0.000 0.905 75 R CA 0.311 56.465 56.100 0.091 0.000 1.064 75 R CB 0.103 30.447 30.300 0.075 0.000 1.046 75 R HN 0.090 nan 8.270 nan 0.000 0.508 76 V N 1.421 121.336 119.914 0.002 0.000 2.500 76 V HA -0.133 3.987 4.120 -0.000 0.000 0.243 76 V C 1.521 177.579 176.094 -0.059 0.000 1.039 76 V CA 1.609 63.888 62.300 -0.034 0.000 1.053 76 V CB -0.129 31.662 31.823 -0.053 0.000 0.695 76 V HN 0.256 nan 8.190 nan 0.000 0.463 77 D N 0.499 120.875 120.400 -0.039 0.000 2.092 77 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 77 D C 2.163 178.420 176.300 -0.071 0.000 0.994 77 D CA 1.399 55.362 54.000 -0.061 0.000 0.828 77 D CB -0.284 40.557 40.800 0.069 0.000 0.963 77 D HN 0.294 nan 8.370 nan 0.000 0.450 78 L N 0.596 121.847 121.223 0.046 0.000 2.081 78 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 78 L C 2.510 179.388 176.870 0.013 0.000 1.080 78 L CA 1.568 56.458 54.840 0.082 0.000 0.754 78 L CB -0.486 41.673 42.059 0.167 0.000 0.893 78 L HN 0.108 nan 8.230 nan 0.000 0.433 79 G N -1.784 107.001 108.800 -0.025 0.000 2.396 79 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.214 79 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.214 79 G C 1.541 176.359 174.900 -0.136 0.000 1.166 79 G CA 0.900 45.977 45.100 -0.040 0.000 0.793 79 G HN 0.258 nan 8.290 nan 0.000 0.533 80 T N 1.656 116.063 114.554 -0.246 0.000 2.684 80 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 80 T C 2.403 176.725 174.700 -0.630 0.000 1.036 80 T CA 0.983 62.796 62.100 -0.478 0.000 1.148 80 T CB -0.240 68.268 68.868 -0.600 0.000 0.863 80 T HN 0.125 nan 8.240 nan 0.000 0.436 81 L N 0.249 121.151 121.223 -0.536 0.000 2.141 81 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 81 L C 2.850 179.611 176.870 -0.182 0.000 1.094 81 L CA 1.105 55.626 54.840 -0.531 0.000 0.763 81 L CB -0.419 41.069 42.059 -0.952 0.000 0.908 81 L HN 0.146 nan 8.230 nan 0.000 0.437 82 R N 0.065 120.501 120.500 -0.106 0.000 2.081 82 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 82 R C 2.268 178.594 176.300 0.043 0.000 1.131 82 R CA 1.512 57.632 56.100 0.034 0.000 0.960 82 R CB -0.476 29.863 30.300 0.066 0.000 0.856 82 R HN 0.405 nan 8.270 nan 0.000 0.436 83 G N -0.276 108.507 108.800 -0.029 0.000 2.433 83 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 83 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 83 G C 0.990 175.928 174.900 0.065 0.000 1.186 83 G CA 0.552 45.658 45.100 0.010 0.000 0.779 83 G HN 0.294 nan 8.290 nan 0.000 0.543 84 Y N -0.181 119.984 120.300 -0.225 0.000 2.315 84 Y HA -0.051 4.499 4.550 -0.000 0.000 0.288 84 Y C 1.728 177.292 175.900 -0.559 0.000 1.154 84 Y CA 0.109 57.957 58.100 -0.420 0.000 1.229 84 Y CB -0.539 37.579 38.460 -0.570 0.000 0.980 84 Y HN 0.349 nan 8.280 nan 0.000 0.540 85 Y N -1.138 119.220 120.300 0.095 0.000 2.584 85 Y HA 0.206 4.756 4.550 -0.000 0.000 0.254 85 Y C 0.588 176.523 175.900 0.058 0.000 1.177 85 Y CA -1.226 56.916 58.100 0.070 0.000 1.216 85 Y CB -0.691 37.812 38.460 0.071 0.000 1.172 85 Y HN -0.080 nan 8.280 nan 0.000 0.529 86 N N 2.419 121.198 118.700 0.131 0.000 2.770 86 N HA -0.243 4.497 4.740 -0.000 0.000 0.283 86 N C -0.665 174.919 175.510 0.124 0.000 1.009 86 N CA 0.674 53.785 53.050 0.103 0.000 0.828 86 N CB -0.345 38.183 38.487 0.069 0.000 0.939 86 N HN 0.502 nan 8.380 nan 0.000 0.580 87 Q N -0.359 119.529 119.800 0.147 0.000 2.193 87 Q HA 0.465 4.805 4.340 -0.000 0.000 0.246 87 Q C 0.351 176.438 176.000 0.146 0.000 0.959 87 Q CA -0.886 55.017 55.803 0.167 0.000 0.904 87 Q CB 1.056 29.926 28.738 0.219 0.000 1.238 87 Q HN 0.507 nan 8.270 nan 0.000 0.469 88 S N -0.000 115.787 115.700 0.146 0.000 2.569 88 S HA -0.036 4.434 4.470 -0.000 0.000 0.274 88 S C 0.304 174.974 174.600 0.116 0.000 1.353 88 S CA -0.236 58.029 58.200 0.110 0.000 1.023 88 S CB 0.481 63.735 63.200 0.090 0.000 0.876 88 S HN 0.649 nan 8.310 nan 0.000 0.540 89 E N 0.748 120.996 120.200 0.081 0.000 2.481 89 E HA 0.135 4.484 4.350 -0.000 0.000 0.195 89 E C 1.745 178.379 176.600 0.057 0.000 1.047 89 E CA 0.519 56.964 56.400 0.075 0.000 0.867 89 E CB -0.162 29.570 29.700 0.054 0.000 0.858 89 E HN 0.791 nan 8.360 nan 0.000 0.513 90 A N 1.200 124.047 122.820 0.044 0.000 2.169 90 A HA 0.181 4.501 4.320 -0.000 0.000 0.212 90 A C 1.342 178.917 177.584 -0.016 0.000 1.153 90 A CA 0.481 52.528 52.037 0.016 0.000 0.756 90 A CB 0.026 19.034 19.000 0.013 0.000 0.813 90 A HN 0.201 nan 8.150 nan 0.000 0.471 91 G N -0.404 108.379 108.800 -0.028 0.000 2.377 91 G HA2 0.446 4.406 3.960 -0.000 0.000 0.299 91 G HA3 0.446 4.406 3.960 -0.000 0.000 0.299 91 G C -0.129 174.582 174.900 -0.315 0.000 1.150 91 G CA -0.111 44.884 45.100 -0.174 0.000 0.847 91 G HN 0.114 nan 8.290 nan 0.000 0.501 92 S N 0.252 115.757 115.700 -0.325 0.000 2.585 92 S HA 0.442 4.912 4.470 -0.000 0.000 0.273 92 S C -0.309 173.946 174.600 -0.575 0.000 1.339 92 S CA -0.013 58.016 58.200 -0.285 0.000 1.028 92 S CB 0.369 63.472 63.200 -0.161 0.000 0.906 92 S HN 0.680 nan 8.310 nan 0.000 0.528 93 H N -0.790 118.268 119.070 -0.020 0.000 3.017 93 H HA 0.461 5.017 4.556 -0.000 0.000 0.346 93 H C -1.072 174.215 175.328 -0.069 0.000 1.286 93 H CA -0.746 55.241 56.048 -0.102 0.000 1.120 93 H CB 1.894 31.647 29.762 -0.014 0.000 1.860 93 H HN 0.461 nan 8.280 nan 0.000 0.542 94 T N 1.937 116.471 114.554 -0.034 0.000 2.879 94 T HA 0.436 4.786 4.350 -0.000 0.000 0.290 94 T C -0.777 173.942 174.700 0.031 0.000 0.993 94 T CA -0.777 61.324 62.100 0.001 0.000 0.975 94 T CB 1.026 69.867 68.868 -0.045 0.000 0.981 94 T HN 0.472 nan 8.240 nan 0.000 0.439 95 V N 2.133 122.136 119.914 0.149 0.000 2.994 95 V HA 0.851 4.971 4.120 -0.000 0.000 0.318 95 V C -1.174 174.933 176.094 0.021 0.000 1.085 95 V CA -0.681 61.703 62.300 0.140 0.000 0.998 95 V CB 2.009 33.983 31.823 0.251 0.000 1.063 95 V HN 0.889 nan 8.190 nan 0.000 0.447 96 Q N 1.961 121.701 119.800 -0.101 0.000 2.353 96 Q HA 0.610 4.950 4.340 -0.000 0.000 0.275 96 Q C -1.210 174.735 176.000 -0.092 0.000 1.029 96 Q CA -0.626 55.158 55.803 -0.031 0.000 0.848 96 Q CB 3.106 31.848 28.738 0.007 0.000 1.390 96 Q HN 0.894 nan 8.270 nan 0.000 0.401 97 R N 2.183 122.747 120.500 0.106 0.000 2.771 97 R HA 0.723 5.063 4.340 -0.000 0.000 0.274 97 R C -1.766 174.650 176.300 0.193 0.000 0.987 97 R CA -0.695 55.522 56.100 0.194 0.000 0.908 97 R CB 1.910 32.527 30.300 0.528 0.000 1.213 97 R HN 0.642 nan 8.270 nan 0.000 0.468 98 M N 4.337 123.982 119.600 0.075 0.000 2.255 98 M HA 0.268 4.747 4.480 -0.000 0.000 0.275 98 M C -2.234 174.069 176.300 0.005 0.000 1.050 98 M CA -0.543 54.671 55.300 -0.143 0.000 0.978 98 M CB 1.619 34.100 32.600 -0.198 0.000 1.761 98 M HN 0.693 nan 8.290 nan 0.000 0.479 99 Y N 2.058 122.395 120.300 0.062 0.000 2.605 99 Y HA 1.004 5.554 4.550 -0.000 0.000 0.343 99 Y C -0.300 175.774 175.900 0.289 0.000 1.036 99 Y CA -0.505 57.740 58.100 0.241 0.000 1.065 99 Y CB 1.451 40.144 38.460 0.388 0.000 1.288 99 Y HN 0.961 nan 8.280 nan 0.000 0.481 100 G N -0.721 108.495 108.800 0.695 0.000 2.315 100 G HA2 0.483 4.442 3.960 -0.000 0.000 0.294 100 G HA3 0.483 4.442 3.960 -0.000 0.000 0.294 100 G C -1.745 173.531 174.900 0.627 0.000 1.300 100 G CA -0.452 45.020 45.100 0.620 0.000 0.843 100 G HN 1.641 nan 8.290 nan 0.000 0.527 101 c N -0.875 118.029 118.600 0.508 0.000 3.086 101 c HA 0.885 5.454 4.570 -0.000 0.000 0.311 101 c C -1.567 172.715 174.090 0.320 0.000 1.260 101 c CA -1.196 55.391 56.329 0.430 0.000 1.426 101 c CB 1.549 44.304 42.510 0.408 0.000 1.826 101 c HN 0.735 nan 8.230 nan 0.000 0.474 102 D N 1.246 121.770 120.400 0.208 0.000 2.350 102 D HA 0.666 5.306 4.640 -0.000 0.000 0.245 102 D C -0.216 176.083 176.300 -0.001 0.000 1.036 102 D CA -0.163 53.908 54.000 0.118 0.000 0.848 102 D CB 2.086 42.958 40.800 0.120 0.000 1.307 102 D HN 1.002 nan 8.370 nan 0.000 0.469 103 V N -1.132 118.815 119.914 0.054 0.000 2.769 103 V HA 0.962 5.082 4.120 -0.000 0.000 0.312 103 V C 0.678 176.829 176.094 0.095 0.000 1.061 103 V CA -0.757 61.582 62.300 0.065 0.000 0.931 103 V CB 1.518 33.393 31.823 0.087 0.000 1.010 103 V HN 0.500 nan 8.190 nan 0.000 0.433 104 G N 1.683 110.543 108.800 0.101 0.000 2.489 104 G HA2 0.343 4.303 3.960 -0.000 0.000 0.271 104 G HA3 0.343 4.303 3.960 -0.000 0.000 0.271 104 G C 0.812 175.855 174.900 0.239 0.000 1.427 104 G CA 0.190 45.356 45.100 0.112 0.000 1.057 104 G HN 0.936 nan 8.290 nan 0.000 0.532 105 S N 0.249 116.059 115.700 0.183 0.000 2.453 105 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 105 S C 1.833 176.539 174.600 0.176 0.000 1.005 105 S CA 1.331 59.658 58.200 0.212 0.000 0.949 105 S CB -0.146 63.109 63.200 0.091 0.000 0.774 105 S HN 0.762 nan 8.310 nan 0.000 0.510 106 D N -0.973 119.515 120.400 0.147 0.000 2.349 106 D HA -0.114 4.526 4.640 -0.000 0.000 0.224 106 D C -0.282 176.162 176.300 0.241 0.000 1.029 106 D CA 0.017 54.072 54.000 0.092 0.000 0.879 106 D CB -0.377 40.464 40.800 0.067 0.000 0.906 106 D HN 0.348 nan 8.370 nan 0.000 0.528 107 W N 0.893 122.228 121.300 0.059 0.000 3.834 107 W HA -0.221 4.439 4.660 -0.000 0.000 0.320 107 W C -0.021 176.536 176.519 0.064 0.000 1.201 107 W CA -0.512 56.870 57.345 0.063 0.000 0.701 107 W CB -2.554 26.923 29.460 0.029 0.000 2.264 107 W HN 0.095 nan 8.180 nan 0.000 1.413 108 R N -0.185 120.458 120.500 0.238 0.000 2.643 108 R HA 0.474 4.814 4.340 -0.000 0.000 0.272 108 R C 0.181 176.588 176.300 0.178 0.000 0.995 108 R CA -1.269 54.944 56.100 0.187 0.000 1.032 108 R CB 0.643 31.032 30.300 0.149 0.000 1.126 108 R HN -0.188 nan 8.270 nan 0.000 0.505 109 F N 2.547 122.529 119.950 0.053 0.000 2.602 109 F HA -0.073 4.454 4.527 -0.000 0.000 0.385 109 F C 0.522 176.342 175.800 0.034 0.000 1.063 109 F CA 0.625 58.648 58.000 0.038 0.000 1.233 109 F CB 0.361 39.373 39.000 0.018 0.000 1.067 109 F HN 0.357 nan 8.300 nan 0.000 0.564 110 L N 5.002 125.808 121.223 -0.696 0.000 2.588 110 L HA 0.378 4.718 4.340 -0.000 0.000 0.194 110 L C 0.231 176.521 176.870 -0.967 0.000 1.070 110 L CA 0.135 54.620 54.840 -0.591 0.000 0.852 110 L CB 0.374 42.280 42.059 -0.255 0.000 1.199 110 L HN 0.612 nan 8.230 nan 0.000 0.486 111 R N -1.184 118.653 120.500 -1.106 0.000 2.643 111 R HA 0.520 4.859 4.340 -0.000 0.000 0.269 111 R C -1.230 174.769 176.300 -0.503 0.000 1.037 111 R CA -0.329 55.318 56.100 -0.755 0.000 0.894 111 R CB 2.212 32.250 30.300 -0.437 0.000 1.238 111 R HN 0.150 nan 8.270 nan 0.000 0.459 112 G N 1.972 110.601 108.800 -0.286 0.000 2.617 112 G HA2 0.609 4.569 3.960 -0.000 0.000 0.306 112 G HA3 0.609 4.569 3.960 -0.000 0.000 0.306 112 G C -1.889 172.856 174.900 -0.259 0.000 1.360 112 G CA -0.264 44.856 45.100 0.034 0.000 0.983 112 G HN 0.356 nan 8.290 nan 0.000 0.496 113 Y N -0.282 120.175 120.300 0.262 0.000 2.536 113 Y HA 0.710 5.260 4.550 -0.000 0.000 0.347 113 Y C -0.154 175.956 175.900 0.350 0.000 1.000 113 Y CA -0.916 57.331 58.100 0.245 0.000 1.051 113 Y CB 3.009 41.584 38.460 0.191 0.000 1.259 113 Y HN 0.775 nan 8.280 nan 0.000 0.468 114 H N 1.488 120.815 119.070 0.428 0.000 3.267 114 H HA 0.302 4.858 4.556 -0.000 0.000 0.319 114 H C -1.735 173.873 175.328 0.465 0.000 1.191 114 H CA -0.590 55.725 56.048 0.445 0.000 1.562 114 H CB 0.744 30.737 29.762 0.384 0.000 2.076 114 H HN 0.682 nan 8.280 nan 0.000 0.429 115 Q N 3.678 123.601 119.800 0.205 0.000 2.451 115 Q HA 0.389 4.729 4.340 -0.000 0.000 0.281 115 Q C -1.601 174.599 176.000 0.334 0.000 1.099 115 Q CA -1.298 54.717 55.803 0.352 0.000 0.806 115 Q CB 3.104 32.014 28.738 0.288 0.000 1.419 115 Q HN 0.515 nan 8.270 nan 0.000 0.427 116 Y N -0.134 120.367 120.300 0.336 0.000 2.433 116 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 116 Y C -1.753 174.376 175.900 0.382 0.000 1.026 116 Y CA -0.424 57.904 58.100 0.380 0.000 1.037 116 Y CB 2.170 40.952 38.460 0.537 0.000 1.245 116 Y HN 0.976 nan 8.280 nan 0.000 0.443 117 A N 4.227 127.170 122.820 0.205 0.000 2.430 117 A HA 0.782 5.101 4.320 -0.000 0.000 0.300 117 A C -2.528 175.218 177.584 0.269 0.000 1.124 117 A CA -0.645 51.566 52.037 0.290 0.000 0.766 117 A CB 1.439 20.535 19.000 0.160 0.000 1.328 117 A HN 0.705 nan 8.150 nan 0.000 0.424 118 Y N 0.495 120.877 120.300 0.138 0.000 2.386 118 Y HA 0.421 4.971 4.550 -0.000 0.000 0.334 118 Y C -0.583 175.325 175.900 0.014 0.000 1.002 118 Y CA -0.912 57.209 58.100 0.033 0.000 1.068 118 Y CB 1.418 39.844 38.460 -0.057 0.000 1.203 118 Y HN 0.879 nan 8.280 nan 0.000 0.443 119 D N 4.396 124.490 120.400 -0.510 0.000 2.686 119 D HA -0.174 4.466 4.640 -0.000 0.000 0.235 119 D C 1.112 177.328 176.300 -0.140 0.000 1.160 119 D CA 2.087 55.870 54.000 -0.362 0.000 0.645 119 D CB -1.113 39.404 40.800 -0.472 0.000 1.039 119 D HN 1.307 nan 8.370 nan 0.000 0.423 120 G N -0.543 108.213 108.800 -0.074 0.000 2.179 120 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.257 120 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.257 120 G C 0.239 175.155 174.900 0.026 0.000 1.010 120 G CA 0.830 45.921 45.100 -0.016 0.000 0.736 120 G HN 0.529 nan 8.290 nan 0.000 0.513 121 K N 0.020 120.459 120.400 0.065 0.000 2.422 121 K HA 0.369 4.689 4.320 -0.000 0.000 0.251 121 K C -0.763 175.953 176.600 0.192 0.000 0.933 121 K CA -1.121 55.231 56.287 0.109 0.000 0.798 121 K CB 1.275 33.835 32.500 0.100 0.000 1.238 121 K HN 0.043 nan 8.250 nan 0.000 0.428 122 D N 1.934 122.450 120.400 0.194 0.000 2.583 122 D HA -0.128 4.512 4.640 -0.000 0.000 0.232 122 D C -0.038 176.473 176.300 0.353 0.000 1.128 122 D CA 0.858 55.011 54.000 0.256 0.000 0.859 122 D CB 0.377 41.296 40.800 0.197 0.000 1.169 122 D HN 0.447 nan 8.370 nan 0.000 0.481 123 Y N 2.744 123.215 120.300 0.285 0.000 2.763 123 Y HA 0.392 4.942 4.550 -0.000 0.000 0.230 123 Y C 0.170 176.203 175.900 0.222 0.000 1.030 123 Y CA 0.004 58.278 58.100 0.289 0.000 1.462 123 Y CB 0.435 39.160 38.460 0.442 0.000 1.299 123 Y HN 0.426 nan 8.280 nan 0.000 0.491 124 I N 0.835 121.575 120.570 0.284 0.000 2.865 124 I HA 0.700 4.870 4.170 -0.000 0.000 0.302 124 I C -1.782 174.615 176.117 0.467 0.000 1.140 124 I CA -1.129 60.267 61.300 0.160 0.000 1.021 124 I CB 2.109 40.017 38.000 -0.155 0.000 1.233 124 I HN 0.260 nan 8.210 nan 0.000 0.427 125 A N 6.511 129.632 122.820 0.500 0.000 2.408 125 A HA 0.566 4.885 4.320 -0.000 0.000 0.295 125 A C -1.462 176.423 177.584 0.502 0.000 1.040 125 A CA -0.494 51.862 52.037 0.531 0.000 0.707 125 A CB 1.434 20.639 19.000 0.342 0.000 1.235 125 A HN 0.681 nan 8.150 nan 0.000 0.418 126 L N 1.899 123.367 121.223 0.407 0.000 2.456 126 L HA 0.326 4.665 4.340 -0.000 0.000 0.272 126 L C 0.378 177.221 176.870 -0.044 0.000 1.189 126 L CA 0.724 55.467 54.840 -0.160 0.000 0.846 126 L CB 0.324 42.202 42.059 -0.301 0.000 1.111 126 L HN 0.699 nan 8.230 nan 0.000 0.475 127 K N 3.149 123.463 120.400 -0.144 0.000 2.090 127 K HA 0.157 4.477 4.320 -0.000 0.000 0.249 127 K C 0.764 177.318 176.600 -0.076 0.000 0.995 127 K CA -0.601 55.650 56.287 -0.059 0.000 0.914 127 K CB 0.971 33.439 32.500 -0.053 0.000 1.057 127 K HN 0.657 nan 8.250 nan 0.000 0.462 128 E N 1.399 121.568 120.200 -0.051 0.000 2.187 128 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 128 E C 1.086 177.662 176.600 -0.040 0.000 1.004 128 E CA 2.191 58.552 56.400 -0.065 0.000 0.813 128 E CB -0.024 29.643 29.700 -0.055 0.000 0.736 128 E HN 0.664 nan 8.360 nan 0.000 0.468 129 D N -0.413 119.960 120.400 -0.045 0.000 2.309 129 D HA -0.184 4.456 4.640 -0.000 0.000 0.212 129 D C 0.995 177.258 176.300 -0.061 0.000 0.968 129 D CA 0.866 54.842 54.000 -0.039 0.000 0.882 129 D CB -0.183 40.588 40.800 -0.047 0.000 0.918 129 D HN 0.261 nan 8.370 nan 0.000 0.503 130 L N -1.857 119.300 121.223 -0.110 0.000 4.291 130 L HA -0.313 4.027 4.340 -0.000 0.000 0.413 130 L C 1.030 177.778 176.870 -0.205 0.000 1.162 130 L CA 0.719 55.469 54.840 -0.149 0.000 0.961 130 L CB -1.635 40.387 42.059 -0.062 0.000 2.095 130 L HN 0.293 nan 8.230 nan 0.000 0.838 131 R N -0.852 119.507 120.500 -0.235 0.000 2.428 131 R HA 0.181 4.521 4.340 -0.000 0.000 0.193 131 R C 0.974 177.077 176.300 -0.328 0.000 0.852 131 R CA 0.746 56.726 56.100 -0.200 0.000 1.055 131 R CB 0.434 30.683 30.300 -0.086 0.000 1.343 131 R HN 0.386 nan 8.270 nan 0.000 0.655 132 S N -0.320 115.181 115.700 -0.330 0.000 2.690 132 S HA 0.490 4.960 4.470 -0.000 0.000 0.291 132 S C -0.950 173.356 174.600 -0.490 0.000 1.138 132 S CA -0.803 57.219 58.200 -0.296 0.000 1.013 132 S CB 1.078 64.233 63.200 -0.075 0.000 1.053 132 S HN 0.199 nan 8.310 nan 0.000 0.539 133 W N -0.184 121.155 121.300 0.064 0.000 2.781 133 W HA 0.522 5.182 4.660 -0.000 0.000 0.345 133 W C -0.637 175.905 176.519 0.038 0.000 1.085 133 W CA -0.758 56.632 57.345 0.075 0.000 1.198 133 W CB 1.817 31.318 29.460 0.068 0.000 1.423 133 W HN 0.566 nan 8.180 nan 0.000 0.532 134 T N 2.250 116.979 114.554 0.291 0.000 2.874 134 T HA 0.577 4.927 4.350 -0.000 0.000 0.321 134 T C -0.222 174.546 174.700 0.112 0.000 1.075 134 T CA -0.492 61.705 62.100 0.162 0.000 0.966 134 T CB 0.452 69.407 68.868 0.146 0.000 1.001 134 T HN 0.504 nan 8.240 nan 0.000 0.476 135 A N 2.389 125.221 122.820 0.019 0.000 2.269 135 A HA 0.727 5.047 4.320 -0.000 0.000 0.302 135 A C 1.489 179.015 177.584 -0.097 0.000 1.266 135 A CA -0.535 51.429 52.037 -0.121 0.000 0.894 135 A CB 0.191 19.067 19.000 -0.206 0.000 1.147 135 A HN 0.929 nan 8.150 nan 0.000 0.537 136 A N 2.678 125.440 122.820 -0.097 0.000 1.908 136 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 136 A C 0.994 178.562 177.584 -0.027 0.000 1.181 136 A CA 2.090 54.115 52.037 -0.020 0.000 0.627 136 A CB -0.391 18.635 19.000 0.043 0.000 0.818 136 A HN 0.888 nan 8.150 nan 0.000 0.445 137 D N -4.220 116.134 120.400 -0.077 0.000 3.076 137 D HA 0.325 4.964 4.640 -0.000 0.000 0.301 137 D C 0.794 177.017 176.300 -0.129 0.000 1.260 137 D CA -0.594 53.380 54.000 -0.044 0.000 1.027 137 D CB -0.320 40.519 40.800 0.066 0.000 1.370 137 D HN -0.091 nan 8.370 nan 0.000 0.602 138 M N -0.014 119.516 119.600 -0.118 0.000 2.156 138 M HA 0.107 4.587 4.480 -0.000 0.000 0.264 138 M C 2.069 178.178 176.300 -0.319 0.000 1.067 138 M CA 1.693 56.877 55.300 -0.194 0.000 1.131 138 M CB -1.456 31.051 32.600 -0.156 0.000 1.368 138 M HN 0.638 nan 8.290 nan 0.000 0.416 139 A N 0.499 123.133 122.820 -0.310 0.000 1.858 139 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 139 A C 2.420 179.752 177.584 -0.420 0.000 1.190 139 A CA 2.272 54.047 52.037 -0.437 0.000 0.617 139 A CB -1.098 17.696 19.000 -0.344 0.000 0.827 139 A HN 0.466 nan 8.150 nan 0.000 0.443 140 A N -1.091 121.423 122.820 -0.510 0.000 2.024 140 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 140 A C 2.086 179.262 177.584 -0.680 0.000 1.164 140 A CA 1.819 53.290 52.037 -0.942 0.000 0.643 140 A CB -0.524 17.911 19.000 -0.942 0.000 0.806 140 A HN 0.677 nan 8.150 nan 0.000 0.451 141 Q N -0.950 118.522 119.800 -0.547 0.000 2.230 141 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 141 Q C 2.341 177.804 176.000 -0.894 0.000 0.963 141 Q CA 1.732 57.150 55.803 -0.641 0.000 0.866 141 Q CB -0.229 28.221 28.738 -0.480 0.000 0.931 141 Q HN 0.925 nan 8.270 nan 0.000 0.452 142 T N -2.349 111.789 114.554 -0.693 0.000 2.737 142 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 142 T C 1.930 176.316 174.700 -0.523 0.000 1.038 142 T CA 1.686 63.433 62.100 -0.588 0.000 1.144 142 T CB -0.684 67.776 68.868 -0.679 0.000 0.866 142 T HN 0.095 nan 8.240 nan 0.000 0.434 143 T N 1.852 116.070 114.554 -0.560 0.000 2.665 143 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 143 T C 1.875 175.932 174.700 -1.072 0.000 1.035 143 T CA 1.841 63.495 62.100 -0.742 0.000 1.151 143 T CB -0.443 67.998 68.868 -0.712 0.000 0.862 143 T HN 0.596 nan 8.240 nan 0.000 0.438 144 K N 0.139 119.990 120.400 -0.916 0.000 2.034 144 K HA -0.270 4.050 4.320 -0.000 0.000 0.214 144 K C 2.230 178.589 176.600 -0.403 0.000 1.051 144 K CA 1.867 57.711 56.287 -0.738 0.000 0.931 144 K CB -0.233 31.980 32.500 -0.479 0.000 0.715 144 K HN 0.392 nan 8.250 nan 0.000 0.446 145 H N 0.542 119.418 119.070 -0.324 0.000 2.319 145 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 145 H C 2.082 177.313 175.328 -0.162 0.000 1.092 145 H CA 1.754 57.686 56.048 -0.195 0.000 1.302 145 H CB -0.350 29.306 29.762 -0.176 0.000 1.373 145 H HN 0.292 nan 8.280 nan 0.000 0.497 146 K N -0.083 120.265 120.400 -0.086 0.000 2.044 146 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 146 K C 1.809 178.465 176.600 0.094 0.000 1.049 146 K CA 1.684 57.947 56.287 -0.040 0.000 0.927 146 K CB -0.102 32.320 32.500 -0.131 0.000 0.713 146 K HN 0.198 nan 8.250 nan 0.000 0.443 147 W N 1.549 122.705 121.300 -0.240 0.000 2.584 147 W HA 0.022 4.682 4.660 -0.000 0.000 0.264 147 W C 1.643 178.090 176.519 -0.121 0.000 1.264 147 W CA 0.354 57.543 57.345 -0.260 0.000 1.306 147 W CB -0.465 28.631 29.460 -0.605 0.000 1.110 147 W HN 0.282 nan 8.180 nan 0.000 0.606 148 E N 0.254 120.514 120.200 0.101 0.000 2.047 148 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 148 E C 2.367 178.885 176.600 -0.137 0.000 0.987 148 E CA 1.468 57.896 56.400 0.048 0.000 0.799 148 E CB -0.368 29.371 29.700 0.065 0.000 0.752 148 E HN 0.102 nan 8.360 nan 0.000 0.449 149 A N 1.670 124.467 122.820 -0.038 0.000 1.858 149 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 149 A C 2.344 179.976 177.584 0.079 0.000 1.190 149 A CA 1.626 53.662 52.037 -0.002 0.000 0.617 149 A CB -0.654 18.363 19.000 0.029 0.000 0.827 149 A HN 0.271 nan 8.150 nan 0.000 0.443 150 A N -2.196 120.679 122.820 0.092 0.000 2.239 150 A HA 0.084 4.404 4.320 -0.000 0.000 0.209 150 A C 0.729 178.428 177.584 0.191 0.000 1.171 150 A CA 0.802 52.919 52.037 0.134 0.000 0.768 150 A CB -0.837 18.212 19.000 0.081 0.000 0.790 150 A HN 0.662 nan 8.150 nan 0.000 0.478 151 H N -2.356 116.758 119.070 0.073 0.000 2.820 151 H HA -0.150 4.406 4.556 -0.000 0.000 0.295 151 H C 1.201 176.565 175.328 0.058 0.000 1.187 151 H CA 0.528 56.620 56.048 0.073 0.000 1.144 151 H CB -1.944 27.839 29.762 0.035 0.000 1.354 151 H HN 0.339 nan 8.280 nan 0.000 0.395 152 V N 0.025 119.999 119.914 0.100 0.000 2.332 152 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 152 V C 2.679 178.823 176.094 0.084 0.000 1.055 152 V CA 2.214 64.520 62.300 0.010 0.000 1.038 152 V CB -0.671 31.046 31.823 -0.178 0.000 0.651 152 V HN 0.680 nan 8.190 nan 0.000 0.450 153 A N -0.457 122.498 122.820 0.225 0.000 2.019 153 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 153 A C 2.299 179.887 177.584 0.008 0.000 1.164 153 A CA 1.866 53.948 52.037 0.074 0.000 0.644 153 A CB -0.509 18.470 19.000 -0.034 0.000 0.805 153 A HN 0.666 nan 8.150 nan 0.000 0.449 154 E N -0.423 119.808 120.200 0.052 0.000 2.110 154 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 154 E C 2.130 178.736 176.600 0.010 0.000 0.988 154 E CA 1.397 57.822 56.400 0.042 0.000 0.804 154 E CB -0.168 29.598 29.700 0.109 0.000 0.745 154 E HN 0.808 nan 8.360 nan 0.000 0.458 155 Q N 0.017 119.820 119.800 0.006 0.000 2.245 155 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 155 Q C 2.212 178.193 176.000 -0.032 0.000 0.955 155 Q CA 0.418 56.208 55.803 -0.023 0.000 0.870 155 Q CB 0.146 28.856 28.738 -0.048 0.000 0.945 155 Q HN 0.287 nan 8.270 nan 0.000 0.461 156 L N 0.714 121.913 121.223 -0.040 0.000 2.056 156 L HA -0.131 4.208 4.340 -0.000 0.000 0.207 156 L C 2.515 179.385 176.870 0.001 0.000 1.078 156 L CA 1.457 56.277 54.840 -0.034 0.000 0.749 156 L CB -0.242 41.783 42.059 -0.057 0.000 0.901 156 L HN 0.120 nan 8.230 nan 0.000 0.433 157 R N -0.847 119.629 120.500 -0.040 0.000 2.096 157 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 157 R C 2.259 178.501 176.300 -0.095 0.000 1.127 157 R CA 1.235 57.283 56.100 -0.087 0.000 0.968 157 R CB -0.710 29.530 30.300 -0.101 0.000 0.861 157 R HN 0.408 nan 8.270 nan 0.000 0.440 158 A N 0.876 123.670 122.820 -0.043 0.000 1.865 158 A HA -0.249 4.070 4.320 -0.000 0.000 0.217 158 A C 2.036 179.619 177.584 -0.001 0.000 1.191 158 A CA 1.466 53.485 52.037 -0.030 0.000 0.623 158 A CB -0.809 18.190 19.000 -0.002 0.000 0.826 158 A HN 0.443 nan 8.150 nan 0.000 0.444 159 Y N 0.517 120.772 120.300 -0.075 0.000 2.109 159 Y HA -0.118 4.432 4.550 -0.000 0.000 0.285 159 Y C 2.013 177.907 175.900 -0.010 0.000 1.131 159 Y CA 1.969 60.040 58.100 -0.048 0.000 1.121 159 Y CB -0.363 38.039 38.460 -0.097 0.000 0.987 159 Y HN 0.192 nan 8.280 nan 0.000 0.495 160 L N -0.097 121.130 121.223 0.007 0.000 2.201 160 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 160 L C 1.995 178.758 176.870 -0.180 0.000 1.105 160 L CA 1.600 56.436 54.840 -0.007 0.000 0.775 160 L CB -0.437 41.730 42.059 0.181 0.000 0.913 160 L HN 0.348 nan 8.230 nan 0.000 0.440 161 E N -0.532 119.421 120.200 -0.413 0.000 2.307 161 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 161 E C 1.910 178.342 176.600 -0.281 0.000 0.975 161 E CA 0.511 56.521 56.400 -0.650 0.000 0.878 161 E CB 0.239 29.462 29.700 -0.796 0.000 0.845 161 E HN 0.470 nan 8.360 nan 0.000 0.488 162 G N 0.926 109.613 108.800 -0.188 0.000 2.549 162 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.219 162 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.219 162 G C 1.460 176.318 174.900 -0.070 0.000 1.677 162 G CA 0.666 45.707 45.100 -0.098 0.000 0.929 162 G HN 0.048 nan 8.290 nan 0.000 0.549 163 T N 0.278 114.794 114.554 -0.062 0.000 2.685 163 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 163 T C 2.291 176.962 174.700 -0.047 0.000 1.034 163 T CA 1.585 63.694 62.100 0.015 0.000 1.149 163 T CB -0.688 68.183 68.868 0.004 0.000 0.860 163 T HN 0.361 nan 8.240 nan 0.000 0.449 164 c N 0.775 119.163 118.600 -0.353 0.000 2.446 164 c HA 0.025 4.595 4.570 -0.000 0.000 0.277 164 c C 2.787 176.910 174.090 0.055 0.000 1.275 164 c CA 0.340 56.544 56.329 -0.208 0.000 1.727 164 c CB -1.228 41.121 42.510 -0.268 0.000 2.010 164 c HN 0.382 nan 8.230 nan 0.000 0.486 165 V N 0.753 120.690 119.914 0.039 0.000 2.307 165 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 165 V C 2.412 178.498 176.094 -0.014 0.000 1.045 165 V CA 2.372 64.712 62.300 0.066 0.000 1.024 165 V CB -0.748 31.145 31.823 0.117 0.000 0.651 165 V HN 0.585 nan 8.190 nan 0.000 0.449 166 E N -1.117 119.065 120.200 -0.030 0.000 2.033 166 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 166 E C 2.019 178.449 176.600 -0.284 0.000 1.011 166 E CA 2.234 58.559 56.400 -0.124 0.000 0.815 166 E CB -0.263 29.383 29.700 -0.090 0.000 0.755 166 E HN 0.693 nan 8.360 nan 0.000 0.451 167 W N 0.622 121.792 121.300 -0.217 0.000 2.381 167 W HA -0.126 4.534 4.660 -0.000 0.000 0.301 167 W C 2.216 178.398 176.519 -0.562 0.000 1.205 167 W CA 0.446 57.534 57.345 -0.428 0.000 1.285 167 W CB -0.608 28.635 29.460 -0.361 0.000 1.133 167 W HN 0.144 nan 8.180 nan 0.000 0.521 168 L N 1.253 122.455 121.223 -0.035 0.000 1.990 168 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 168 L C 2.295 179.006 176.870 -0.264 0.000 1.072 168 L CA 1.991 56.836 54.840 0.008 0.000 0.755 168 L CB -1.014 41.069 42.059 0.038 0.000 0.889 168 L HN -0.036 nan 8.230 nan 0.000 0.432 169 R N -0.891 119.376 120.500 -0.388 0.000 2.091 169 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 169 R C 2.472 178.509 176.300 -0.439 0.000 1.136 169 R CA 1.595 57.335 56.100 -0.599 0.000 0.959 169 R CB -0.543 29.541 30.300 -0.360 0.000 0.856 169 R HN 0.405 nan 8.270 nan 0.000 0.437 170 R N 0.157 120.413 120.500 -0.407 0.000 2.103 170 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 170 R C 1.799 177.975 176.300 -0.207 0.000 1.142 170 R CA 1.669 57.539 56.100 -0.384 0.000 0.960 170 R CB -0.194 29.683 30.300 -0.704 0.000 0.858 170 R HN 0.234 nan 8.270 nan 0.000 0.439 171 Y N 0.712 120.875 120.300 -0.228 0.000 2.200 171 Y HA -0.137 4.412 4.550 -0.000 0.000 0.290 171 Y C 2.228 177.780 175.900 -0.581 0.000 1.137 171 Y CA 0.805 58.721 58.100 -0.305 0.000 1.163 171 Y CB -0.639 37.672 38.460 -0.248 0.000 0.988 171 Y HN 0.033 nan 8.280 nan 0.000 0.518 172 L N -0.232 120.758 121.223 -0.388 0.000 2.017 172 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 172 L C 2.344 179.081 176.870 -0.222 0.000 1.073 172 L CA 1.561 56.131 54.840 -0.450 0.000 0.745 172 L CB -0.559 41.020 42.059 -0.800 0.000 0.894 172 L HN 0.200 nan 8.230 nan 0.000 0.432 173 E N 0.217 120.346 120.200 -0.119 0.000 2.033 173 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 173 E C 1.858 178.427 176.600 -0.052 0.000 1.011 173 E CA 1.951 58.352 56.400 0.001 0.000 0.815 173 E CB -0.293 29.410 29.700 0.004 0.000 0.755 173 E HN 0.582 nan 8.360 nan 0.000 0.451 174 N N -0.574 118.083 118.700 -0.071 0.000 2.409 174 N HA -0.045 4.694 4.740 -0.000 0.000 0.179 174 N C 1.202 176.682 175.510 -0.050 0.000 1.032 174 N CA 0.528 53.578 53.050 0.001 0.000 0.898 174 N CB 0.262 38.826 38.487 0.127 0.000 0.971 174 N HN 0.053 nan 8.380 nan 0.000 0.441 175 G N 0.561 109.136 108.800 -0.375 0.000 3.936 175 G HA2 0.042 4.002 3.960 -0.000 0.000 0.296 175 G HA3 0.042 4.002 3.960 -0.000 0.000 0.296 175 G C 0.839 175.482 174.900 -0.428 0.000 1.121 175 G CA -0.390 44.325 45.100 -0.641 0.000 0.899 175 G HN 0.062 nan 8.290 nan 0.000 0.542 176 K N 0.543 120.819 120.400 -0.206 0.000 2.097 176 K HA -0.266 4.054 4.320 -0.000 0.000 0.214 176 K C 2.006 178.560 176.600 -0.076 0.000 1.052 176 K CA 2.079 58.304 56.287 -0.103 0.000 0.932 176 K CB -0.020 32.459 32.500 -0.034 0.000 0.716 176 K HN 0.492 nan 8.250 nan 0.000 0.455 177 E N -0.948 119.216 120.200 -0.059 0.000 2.072 177 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 177 E C 1.577 178.142 176.600 -0.058 0.000 0.985 177 E CA 1.649 58.031 56.400 -0.030 0.000 0.801 177 E CB 0.142 29.840 29.700 -0.002 0.000 0.750 177 E HN 0.358 nan 8.360 nan 0.000 0.452 178 T N 0.972 115.464 114.554 -0.103 0.000 2.770 178 T HA -0.006 4.343 4.350 -0.000 0.000 0.258 178 T C 1.894 176.471 174.700 -0.205 0.000 1.039 178 T CA 0.772 62.782 62.100 -0.149 0.000 1.143 178 T CB -0.076 68.757 68.868 -0.058 0.000 0.866 178 T HN 0.118 nan 8.240 nan 0.000 0.428 179 L N 0.443 121.534 121.223 -0.219 0.000 2.209 179 L HA 0.108 4.447 4.340 -0.000 0.000 0.207 179 L C 2.277 179.185 176.870 0.062 0.000 1.094 179 L CA 1.058 55.828 54.840 -0.117 0.000 0.790 179 L CB -0.346 41.497 42.059 -0.361 0.000 0.932 179 L HN 0.233 nan 8.230 nan 0.000 0.447 180 Q N 0.379 120.200 119.800 0.035 0.000 2.222 180 Q HA 0.060 4.400 4.340 -0.000 0.000 0.206 180 Q C 0.380 176.478 176.000 0.163 0.000 0.877 180 Q CA -0.228 55.663 55.803 0.146 0.000 0.958 180 Q CB 0.391 29.196 28.738 0.113 0.000 1.075 180 Q HN 0.372 nan 8.270 nan 0.000 0.483 181 R N 0.457 121.045 120.500 0.147 0.000 2.543 181 R HA 0.298 4.638 4.340 -0.000 0.000 0.268 181 R C -0.705 175.773 176.300 0.297 0.000 1.067 181 R CA 0.002 56.200 56.100 0.162 0.000 1.142 181 R CB 0.766 31.116 30.300 0.083 0.000 1.110 181 R HN -0.150 nan 8.270 nan 0.000 0.549 182 T N -0.228 114.486 114.554 0.267 0.000 3.038 182 T HA 0.190 4.540 4.350 -0.000 0.000 0.344 182 T C -1.277 173.606 174.700 0.305 0.000 1.054 182 T CA -1.045 61.252 62.100 0.328 0.000 1.092 182 T CB 0.910 69.916 68.868 0.229 0.000 1.031 182 T HN 0.484 nan 8.240 nan 0.000 0.482 183 D N 3.146 123.769 120.400 0.372 0.000 2.352 183 D HA 0.454 5.094 4.640 -0.000 0.000 0.245 183 D C 0.592 177.031 176.300 0.232 0.000 1.224 183 D CA -0.054 54.110 54.000 0.274 0.000 0.879 183 D CB 0.934 41.895 40.800 0.269 0.000 1.057 183 D HN 0.839 nan 8.370 nan 0.000 0.491 184 A N 4.749 127.660 122.820 0.151 0.000 2.477 184 A HA 0.355 4.675 4.320 -0.000 0.000 0.246 184 A C -1.946 175.628 177.584 -0.016 0.000 1.078 184 A CA -1.007 51.055 52.037 0.041 0.000 0.770 184 A CB -0.062 18.983 19.000 0.075 0.000 1.011 184 A HN 0.334 nan 8.150 nan 0.000 0.494 185 P HA 0.122 nan 4.420 nan 0.000 0.268 185 P C -0.916 176.414 177.300 0.049 0.000 1.205 185 P CA 0.109 63.188 63.100 -0.034 0.000 0.771 185 P CB 0.483 32.020 31.700 -0.272 0.000 0.858 186 K N 1.696 122.175 120.400 0.132 0.000 2.268 186 K HA 0.328 4.648 4.320 -0.000 0.000 0.276 186 K C 0.451 177.158 176.600 0.179 0.000 1.080 186 K CA -0.382 55.982 56.287 0.128 0.000 0.910 186 K CB 0.602 33.175 32.500 0.122 0.000 1.163 186 K HN 0.487 nan 8.250 nan 0.000 0.465 187 T N 0.453 115.094 114.554 0.145 0.000 2.895 187 T HA 0.491 4.841 4.350 -0.000 0.000 0.283 187 T C -0.327 174.514 174.700 0.235 0.000 1.014 187 T CA -0.775 61.423 62.100 0.163 0.000 1.037 187 T CB 1.309 70.214 68.868 0.063 0.000 1.006 187 T HN 0.776 nan 8.240 nan 0.000 0.468 188 H N 0.712 119.877 119.070 0.158 0.000 2.917 188 H HA 0.558 5.114 4.556 -0.000 0.000 0.299 188 H C -2.071 173.419 175.328 0.270 0.000 1.418 188 H CA -1.151 54.992 56.048 0.157 0.000 1.138 188 H CB 1.454 31.273 29.762 0.095 0.000 1.830 188 H HN 0.813 nan 8.280 nan 0.000 0.514 189 M N 1.297 121.064 119.600 0.278 0.000 2.550 189 M HA 0.413 4.893 4.480 -0.000 0.000 0.292 189 M C -1.219 175.309 176.300 0.381 0.000 1.221 189 M CA -0.471 55.005 55.300 0.293 0.000 0.873 189 M CB 2.779 35.611 32.600 0.386 0.000 1.727 189 M HN 0.828 nan 8.290 nan 0.000 0.459 190 T N 0.841 115.507 114.554 0.187 0.000 2.942 190 T HA 0.500 4.850 4.350 -0.000 0.000 0.289 190 T C -1.782 172.705 174.700 -0.355 0.000 1.044 190 T CA -0.298 61.788 62.100 -0.023 0.000 1.023 190 T CB 1.000 69.840 68.868 -0.047 0.000 1.123 190 T HN 0.705 nan 8.240 nan 0.000 0.512 191 H N 2.065 120.720 119.070 -0.691 0.000 3.018 191 H HA 0.363 4.919 4.556 -0.000 0.000 0.334 191 H C -1.424 173.576 175.328 -0.547 0.000 0.983 191 H CA -0.306 55.245 56.048 -0.828 0.000 1.363 191 H CB 0.588 29.493 29.762 -1.427 0.000 1.668 191 H HN 0.817 nan 8.280 nan 0.000 0.513 192 H N 2.045 120.993 119.070 -0.204 0.000 2.679 192 H HA 0.536 5.092 4.556 -0.000 0.000 0.360 192 H C -0.481 174.789 175.328 -0.098 0.000 1.105 192 H CA -0.876 55.128 56.048 -0.074 0.000 1.196 192 H CB 1.978 31.686 29.762 -0.089 0.000 1.636 192 H HN 0.692 nan 8.280 nan 0.000 0.531 193 A N 2.741 125.623 122.820 0.104 0.000 2.404 193 A HA 0.164 4.484 4.320 -0.000 0.000 0.273 193 A C 1.095 178.672 177.584 -0.012 0.000 1.144 193 A CA -0.284 51.770 52.037 0.029 0.000 0.806 193 A CB 0.402 19.432 19.000 0.050 0.000 1.080 193 A HN 0.648 nan 8.150 nan 0.000 0.509 194 V N 2.874 122.753 119.914 -0.058 0.000 2.488 194 V HA 0.053 4.173 4.120 -0.000 0.000 0.246 194 V C 1.138 177.218 176.094 -0.023 0.000 1.046 194 V CA 2.414 64.681 62.300 -0.055 0.000 1.053 194 V CB -0.133 31.631 31.823 -0.098 0.000 0.679 194 V HN 1.260 nan 8.190 nan 0.000 0.458 195 S N -1.657 114.037 115.700 -0.009 0.000 2.672 195 S HA 0.257 4.727 4.470 -0.000 0.000 0.271 195 S C 0.452 175.092 174.600 0.067 0.000 1.171 195 S CA 0.051 58.280 58.200 0.049 0.000 0.817 195 S CB 1.053 64.330 63.200 0.127 0.000 1.150 195 S HN 0.380 nan 8.310 nan 0.000 0.478 196 D N 0.966 121.426 120.400 0.100 0.000 2.170 196 D HA -0.287 4.353 4.640 -0.000 0.000 0.193 196 D C 1.349 177.740 176.300 0.151 0.000 1.004 196 D CA 2.402 56.462 54.000 0.100 0.000 0.860 196 D CB -0.646 40.195 40.800 0.069 0.000 0.931 196 D HN 0.830 nan 8.370 nan 0.000 0.448 197 H N -0.887 118.177 119.070 -0.010 0.000 2.672 197 H HA 0.493 5.049 4.556 -0.000 0.000 0.277 197 H C -0.387 174.927 175.328 -0.024 0.000 1.074 197 H CA -0.437 55.605 56.048 -0.011 0.000 1.173 197 H CB -0.088 29.668 29.762 -0.009 0.000 1.558 197 H HN 0.224 nan 8.280 nan 0.000 0.539 198 E N 0.055 120.145 120.200 -0.184 0.000 2.392 198 E HA 0.737 5.087 4.350 -0.000 0.000 0.279 198 E C -1.524 174.967 176.600 -0.181 0.000 0.964 198 E CA -0.966 55.281 56.400 -0.256 0.000 0.777 198 E CB 2.739 32.204 29.700 -0.391 0.000 1.249 198 E HN 0.345 nan 8.360 nan 0.000 0.449 199 A N 0.984 123.656 122.820 -0.246 0.000 2.549 199 A HA 0.649 4.969 4.320 -0.000 0.000 0.297 199 A C -0.928 176.373 177.584 -0.471 0.000 1.061 199 A CA -0.683 51.170 52.037 -0.305 0.000 0.690 199 A CB 1.826 20.651 19.000 -0.292 0.000 1.287 199 A HN 0.385 nan 8.150 nan 0.000 0.402 200 T N 1.621 115.906 114.554 -0.448 0.000 2.817 200 T HA 0.501 4.851 4.350 -0.000 0.000 0.293 200 T C -0.691 173.614 174.700 -0.657 0.000 0.964 200 T CA 0.154 61.972 62.100 -0.471 0.000 1.085 200 T CB 0.569 69.252 68.868 -0.308 0.000 0.921 200 T HN 0.491 nan 8.240 nan 0.000 0.502 201 L N 3.823 124.656 121.223 -0.651 0.000 2.342 201 L HA 0.511 4.851 4.340 -0.000 0.000 0.276 201 L C -0.171 176.548 176.870 -0.251 0.000 0.997 201 L CA -0.414 54.073 54.840 -0.589 0.000 0.838 201 L CB 1.127 42.724 42.059 -0.770 0.000 1.224 201 L HN 0.515 nan 8.230 nan 0.000 0.416 202 R N 4.225 124.667 120.500 -0.098 0.000 2.393 202 R HA 0.483 4.823 4.340 -0.000 0.000 0.315 202 R C -1.376 174.967 176.300 0.071 0.000 0.952 202 R CA -0.468 55.609 56.100 -0.040 0.000 0.842 202 R CB 1.243 31.292 30.300 -0.418 0.000 1.163 202 R HN 0.713 nan 8.270 nan 0.000 0.450 203 c N 6.636 125.304 118.600 0.112 0.000 2.265 203 c HA 0.482 5.052 4.570 -0.000 0.000 0.332 203 c C -0.795 173.214 174.090 -0.136 0.000 1.248 203 c CA -0.627 55.647 56.329 -0.092 0.000 1.727 203 c CB -0.670 41.557 42.510 -0.471 0.000 2.348 203 c HN 0.872 nan 8.230 nan 0.000 0.519 204 W N 4.296 125.496 121.300 -0.167 0.000 2.417 204 W HA 0.594 5.254 4.660 -0.000 0.000 0.317 204 W C 0.045 176.567 176.519 0.006 0.000 1.121 204 W CA -0.391 56.902 57.345 -0.086 0.000 1.208 204 W CB 1.290 30.558 29.460 -0.320 0.000 1.253 204 W HN 0.870 nan 8.180 nan 0.000 0.533 205 A N 4.756 127.839 122.820 0.438 0.000 2.332 205 A HA 0.839 5.159 4.320 -0.000 0.000 0.300 205 A C -1.376 176.561 177.584 0.587 0.000 1.153 205 A CA -0.570 51.670 52.037 0.339 0.000 0.764 205 A CB 0.594 19.658 19.000 0.105 0.000 1.174 205 A HN 0.683 nan 8.150 nan 0.000 0.467 206 L N 1.070 122.584 121.223 0.485 0.000 2.333 206 L HA 0.604 4.944 4.340 -0.000 0.000 0.263 206 L C 0.804 177.862 176.870 0.312 0.000 1.014 206 L CA -0.884 54.192 54.840 0.394 0.000 0.820 206 L CB 2.054 44.265 42.059 0.253 0.000 1.352 206 L HN 0.896 nan 8.230 nan 0.000 0.421 207 S N 1.572 117.360 115.700 0.145 0.000 3.711 207 S HA -0.205 4.265 4.470 -0.000 0.000 0.374 207 S C -0.528 174.176 174.600 0.174 0.000 0.969 207 S CA 0.680 58.933 58.200 0.087 0.000 1.198 207 S CB -1.182 62.066 63.200 0.081 0.000 0.903 207 S HN 0.500 nan 8.310 nan 0.000 0.493 208 F N -0.333 119.677 119.950 0.100 0.000 2.561 208 F HA 0.858 5.385 4.527 -0.000 0.000 0.321 208 F C -0.822 175.173 175.800 0.326 0.000 1.065 208 F CA -1.504 56.545 58.000 0.081 0.000 0.934 208 F CB 0.919 39.808 39.000 -0.185 0.000 1.215 208 F HN 0.099 nan 8.300 nan 0.000 0.471 209 Y N 3.246 123.843 120.300 0.494 0.000 2.442 209 Y HA 0.541 5.091 4.550 -0.000 0.000 0.330 209 Y C -2.944 173.298 175.900 0.571 0.000 1.100 209 Y CA -2.313 56.087 58.100 0.500 0.000 1.034 209 Y CB 2.648 41.290 38.460 0.303 0.000 1.285 209 Y HN 0.544 nan 8.280 nan 0.000 0.440 210 P HA 0.205 nan 4.420 nan 0.000 0.279 210 P C -0.168 177.150 177.300 0.031 0.000 1.282 210 P CA 0.265 63.010 63.100 -0.593 0.000 0.788 210 P CB 1.268 32.628 31.700 -0.567 0.000 1.139 211 A N -0.489 122.196 122.820 -0.225 0.000 2.019 211 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 211 A C 1.158 178.806 177.584 0.106 0.000 1.164 211 A CA 1.186 53.109 52.037 -0.189 0.000 0.644 211 A CB -1.175 17.259 19.000 -0.944 0.000 0.805 211 A HN 0.550 nan 8.150 nan 0.000 0.449 212 E N -0.256 119.904 120.200 -0.067 0.000 2.606 212 E HA 0.315 4.665 4.350 -0.000 0.000 0.248 212 E C -0.668 175.899 176.600 -0.055 0.000 1.005 212 E CA 0.494 56.839 56.400 -0.091 0.000 0.946 212 E CB -0.185 29.412 29.700 -0.173 0.000 0.928 212 E HN 0.425 nan 8.360 nan 0.000 0.494 213 I N 2.805 123.356 120.570 -0.032 0.000 2.828 213 I HA 0.306 4.476 4.170 -0.000 0.000 0.295 213 I C -1.337 174.733 176.117 -0.078 0.000 1.459 213 I CA -0.151 61.101 61.300 -0.079 0.000 1.015 213 I CB 2.219 40.029 38.000 -0.316 0.000 1.345 213 I HN 0.343 nan 8.210 nan 0.000 0.449 214 T N 7.187 121.692 114.554 -0.081 0.000 2.792 214 T HA 0.611 4.961 4.350 -0.000 0.000 0.280 214 T C -1.061 173.598 174.700 -0.069 0.000 0.990 214 T CA -0.296 61.767 62.100 -0.061 0.000 0.960 214 T CB 1.265 70.104 68.868 -0.049 0.000 0.939 214 T HN 0.323 nan 8.240 nan 0.000 0.439 215 L N 3.290 124.474 121.223 -0.065 0.000 2.316 215 L HA 0.560 4.900 4.340 -0.000 0.000 0.280 215 L C -0.134 176.697 176.870 -0.063 0.000 1.006 215 L CA 0.037 54.823 54.840 -0.090 0.000 0.836 215 L CB 1.659 43.665 42.059 -0.088 0.000 1.221 215 L HN 0.633 nan 8.230 nan 0.000 0.418 216 T N 3.077 117.599 114.554 -0.055 0.000 2.848 216 T HA 0.427 4.777 4.350 -0.000 0.000 0.285 216 T C -1.160 173.583 174.700 0.071 0.000 0.995 216 T CA -0.229 61.896 62.100 0.042 0.000 0.970 216 T CB 0.688 69.592 68.868 0.059 0.000 0.976 216 T HN 0.367 nan 8.240 nan 0.000 0.441 217 W N 2.251 123.634 121.300 0.138 0.000 2.512 217 W HA 0.593 5.253 4.660 -0.000 0.000 0.335 217 W C 0.407 177.046 176.519 0.201 0.000 1.088 217 W CA -0.524 56.921 57.345 0.166 0.000 1.236 217 W CB 1.167 30.714 29.460 0.145 0.000 1.307 217 W HN 0.416 nan 8.180 nan 0.000 0.567 218 Q N 1.836 121.983 119.800 0.579 0.000 2.421 218 Q HA 0.454 4.794 4.340 -0.000 0.000 0.280 218 Q C -1.057 175.042 176.000 0.164 0.000 1.085 218 Q CA -1.322 54.681 55.803 0.332 0.000 0.807 218 Q CB 3.038 31.973 28.738 0.329 0.000 1.405 218 Q HN 0.393 nan 8.270 nan 0.000 0.419 219 R N 1.585 122.026 120.500 -0.100 0.000 2.409 219 R HA 0.196 4.536 4.340 -0.000 0.000 0.313 219 R C -0.982 175.184 176.300 -0.224 0.000 0.953 219 R CA -0.109 55.700 56.100 -0.486 0.000 0.849 219 R CB 0.584 30.451 30.300 -0.722 0.000 1.171 219 R HN 0.658 nan 8.270 nan 0.000 0.458 220 D N 3.374 123.679 120.400 -0.158 0.000 3.039 220 D HA -0.215 4.425 4.640 -0.000 0.000 0.222 220 D C 0.797 177.082 176.300 -0.025 0.000 1.179 220 D CA 2.143 56.100 54.000 -0.071 0.000 0.880 220 D CB -0.946 39.807 40.800 -0.078 0.000 1.115 220 D HN 1.035 nan 8.370 nan 0.000 0.416 221 G N -1.289 107.512 108.800 0.001 0.000 2.238 221 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 221 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 221 G C 0.040 174.943 174.900 0.006 0.000 0.996 221 G CA 0.127 45.237 45.100 0.017 0.000 0.632 221 G HN 0.354 nan 8.290 nan 0.000 0.503 222 E N 2.656 122.853 120.200 -0.006 0.000 2.360 222 E HA 0.407 4.757 4.350 -0.000 0.000 0.269 222 E C 0.516 177.133 176.600 0.028 0.000 1.022 222 E CA -0.119 56.281 56.400 -0.000 0.000 0.887 222 E CB 0.572 30.263 29.700 -0.014 0.000 0.990 222 E HN 0.601 nan 8.360 nan 0.000 0.426 223 D N 2.162 122.581 120.400 0.031 0.000 2.414 223 D HA -0.074 4.566 4.640 -0.000 0.000 0.242 223 D C -0.062 176.287 176.300 0.081 0.000 1.129 223 D CA -0.276 53.758 54.000 0.057 0.000 0.885 223 D CB 0.993 41.813 40.800 0.034 0.000 1.198 223 D HN 0.167 nan 8.370 nan 0.000 0.437 224 Q N 0.774 120.653 119.800 0.132 0.000 2.182 224 Q HA 0.130 4.470 4.340 -0.000 0.000 0.270 224 Q C 0.739 176.810 176.000 0.118 0.000 0.861 224 Q CA -0.137 55.750 55.803 0.139 0.000 1.098 224 Q CB 0.109 28.983 28.738 0.227 0.000 1.188 224 Q HN 0.567 nan 8.270 nan 0.000 0.464 225 T N -0.846 113.761 114.554 0.087 0.000 2.833 225 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 225 T C 1.313 176.043 174.700 0.049 0.000 1.054 225 T CA 1.235 63.375 62.100 0.067 0.000 1.135 225 T CB 0.065 68.959 68.868 0.043 0.000 0.869 225 T HN 0.408 nan 8.240 nan 0.000 0.466 226 Q N 0.356 120.180 119.800 0.040 0.000 2.435 226 Q HA -0.009 4.331 4.340 -0.000 0.000 0.207 226 Q C 0.949 176.964 176.000 0.025 0.000 0.956 226 Q CA 0.690 56.509 55.803 0.027 0.000 0.917 226 Q CB 0.267 29.017 28.738 0.020 0.000 0.997 226 Q HN 0.570 nan 8.270 nan 0.000 0.497 227 D N -0.335 120.087 120.400 0.037 0.000 2.503 227 D HA 0.075 4.715 4.640 -0.000 0.000 0.218 227 D C -0.394 175.915 176.300 0.015 0.000 1.183 227 D CA 0.172 54.184 54.000 0.019 0.000 0.827 227 D CB 1.034 41.846 40.800 0.020 0.000 1.034 227 D HN -0.010 nan 8.370 nan 0.000 0.510 228 T N 1.235 115.825 114.554 0.059 0.000 2.806 228 T HA 0.152 4.502 4.350 -0.000 0.000 0.290 228 T C 0.124 174.873 174.700 0.082 0.000 0.966 228 T CA -0.318 61.842 62.100 0.100 0.000 1.060 228 T CB 2.378 71.368 68.868 0.204 0.000 0.927 228 T HN -0.023 nan 8.240 nan 0.000 0.485 229 E N 3.318 123.580 120.200 0.104 0.000 2.229 229 E HA 0.365 4.715 4.350 -0.000 0.000 0.283 229 E C -1.107 175.543 176.600 0.083 0.000 1.030 229 E CA -0.463 55.997 56.400 0.099 0.000 0.836 229 E CB 0.588 30.394 29.700 0.176 0.000 1.068 229 E HN 0.477 nan 8.360 nan 0.000 0.401 230 L N 6.320 127.499 121.223 -0.074 0.000 2.349 230 L HA 0.354 4.694 4.340 -0.000 0.000 0.278 230 L C -0.381 176.264 176.870 -0.375 0.000 0.996 230 L CA -0.952 53.787 54.840 -0.167 0.000 0.825 230 L CB 1.675 43.682 42.059 -0.086 0.000 1.243 230 L HN 0.490 nan 8.230 nan 0.000 0.412 231 V N 0.928 120.423 119.914 -0.698 0.000 2.997 231 V HA 0.459 4.579 4.120 -0.000 0.000 0.311 231 V C 0.154 176.023 176.094 -0.376 0.000 1.066 231 V CA -0.810 61.096 62.300 -0.657 0.000 1.039 231 V CB 1.615 32.838 31.823 -1.000 0.000 1.081 231 V HN 0.840 nan 8.190 nan 0.000 0.467 232 E N 0.833 120.877 120.200 -0.260 0.000 2.383 232 E HA 0.178 4.528 4.350 -0.000 0.000 0.264 232 E C -0.382 176.152 176.600 -0.110 0.000 1.050 232 E CA -0.361 55.949 56.400 -0.150 0.000 0.896 232 E CB 0.807 30.437 29.700 -0.117 0.000 0.982 232 E HN 0.876 nan 8.360 nan 0.000 0.424 233 T N 4.972 119.497 114.554 -0.048 0.000 2.799 233 T HA 0.137 4.487 4.350 -0.000 0.000 0.296 233 T C 0.060 174.798 174.700 0.064 0.000 0.947 233 T CA -0.158 61.963 62.100 0.036 0.000 1.141 233 T CB 0.096 68.992 68.868 0.048 0.000 0.891 233 T HN 0.382 nan 8.240 nan 0.000 0.533 234 R N 3.911 124.481 120.500 0.117 0.000 2.720 234 R HA 0.621 4.961 4.340 -0.000 0.000 0.272 234 R C -3.012 173.432 176.300 0.240 0.000 0.991 234 R CA -2.463 53.719 56.100 0.137 0.000 1.010 234 R CB 0.777 31.121 30.300 0.073 0.000 1.141 234 R HN 0.261 nan 8.270 nan 0.000 0.494 235 P HA 0.103 nan 4.420 nan 0.000 0.285 235 P C -0.301 176.920 177.300 -0.132 0.000 1.259 235 P CA -0.240 62.802 63.100 -0.097 0.000 0.794 235 P CB 1.753 33.430 31.700 -0.039 0.000 0.940 236 A N 2.969 125.652 122.820 -0.229 0.000 2.123 236 A HA 0.331 4.651 4.320 -0.000 0.000 0.214 236 A C 1.626 179.144 177.584 -0.110 0.000 1.152 236 A CA 1.100 53.063 52.037 -0.123 0.000 0.728 236 A CB -1.173 17.750 19.000 -0.129 0.000 0.814 236 A HN 0.698 nan 8.150 nan 0.000 0.464 237 G N 0.099 108.809 108.800 -0.151 0.000 2.176 237 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.232 237 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.232 237 G C 0.173 175.007 174.900 -0.110 0.000 0.986 237 G CA 0.720 45.754 45.100 -0.109 0.000 0.643 237 G HN 0.842 nan 8.290 nan 0.000 0.522 238 D N -0.690 119.629 120.400 -0.135 0.000 2.501 238 D HA 0.449 5.089 4.640 -0.000 0.000 0.224 238 D C 1.536 177.759 176.300 -0.128 0.000 1.202 238 D CA 0.242 54.178 54.000 -0.107 0.000 0.829 238 D CB -0.269 40.481 40.800 -0.083 0.000 1.023 238 D HN 1.514 nan 8.370 nan 0.000 0.499 239 G N 0.170 108.856 108.800 -0.189 0.000 2.141 239 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 239 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 239 G C 0.366 175.120 174.900 -0.243 0.000 0.982 239 G CA 0.470 45.456 45.100 -0.189 0.000 0.662 239 G HN 0.874 nan 8.290 nan 0.000 0.527 240 T N -2.092 112.239 114.554 -0.371 0.000 2.926 240 T HA 0.833 5.183 4.350 -0.000 0.000 0.289 240 T C -0.216 173.983 174.700 -0.835 0.000 1.054 240 T CA -0.971 60.910 62.100 -0.366 0.000 1.015 240 T CB 2.390 71.176 68.868 -0.138 0.000 1.167 240 T HN 0.371 nan 8.240 nan 0.000 0.526 241 F N -0.013 119.672 119.950 -0.441 0.000 2.572 241 F HA 0.676 5.203 4.527 -0.000 0.000 0.342 241 F C 0.639 175.968 175.800 -0.785 0.000 1.064 241 F CA -0.917 56.720 58.000 -0.605 0.000 1.008 241 F CB 1.977 40.559 39.000 -0.695 0.000 1.303 241 F HN 0.577 nan 8.300 nan 0.000 0.492 242 Q N 0.582 120.266 119.800 -0.192 0.000 2.456 242 Q HA 0.634 4.974 4.340 -0.000 0.000 0.283 242 Q C -1.452 174.746 176.000 0.329 0.000 1.084 242 Q CA -1.292 54.592 55.803 0.136 0.000 0.801 242 Q CB 3.709 32.592 28.738 0.241 0.000 1.434 242 Q HN 0.513 nan 8.270 nan 0.000 0.419 243 K N 1.108 121.795 120.400 0.479 0.000 2.587 243 K HA 0.480 4.800 4.320 -0.000 0.000 0.276 243 K C -2.083 174.628 176.600 0.184 0.000 0.956 243 K CA -0.602 55.836 56.287 0.250 0.000 0.857 243 K CB 1.840 34.519 32.500 0.299 0.000 1.431 243 K HN 0.746 nan 8.250 nan 0.000 0.420 244 W N 0.892 122.083 121.300 -0.183 0.000 3.167 244 W HA 0.790 5.450 4.660 -0.000 0.000 0.324 244 W C -1.959 174.416 176.519 -0.240 0.000 1.230 244 W CA -1.043 56.066 57.345 -0.394 0.000 1.184 244 W CB 1.211 30.058 29.460 -1.022 0.000 1.414 244 W HN 0.679 nan 8.180 nan 0.000 0.551 245 A N 1.597 124.574 122.820 0.262 0.000 2.355 245 A HA 0.915 5.235 4.320 -0.000 0.000 0.317 245 A C -1.148 176.790 177.584 0.591 0.000 1.094 245 A CA -0.488 51.753 52.037 0.339 0.000 0.764 245 A CB 1.324 20.407 19.000 0.139 0.000 1.230 245 A HN 1.306 nan 8.150 nan 0.000 0.448 246 A N 1.202 124.328 122.820 0.511 0.000 2.454 246 A HA 0.878 5.198 4.320 -0.000 0.000 0.302 246 A C -0.497 177.011 177.584 -0.126 0.000 1.079 246 A CA -0.156 51.997 52.037 0.193 0.000 0.731 246 A CB 1.504 20.510 19.000 0.010 0.000 1.299 246 A HN 2.223 nan 8.150 nan 0.000 0.413 247 V N -1.404 118.186 119.914 -0.541 0.000 3.114 247 V HA 0.836 4.956 4.120 -0.000 0.000 0.308 247 V C -0.865 174.857 176.094 -0.619 0.000 1.168 247 V CA -0.848 61.074 62.300 -0.629 0.000 1.015 247 V CB 1.442 32.675 31.823 -0.984 0.000 1.050 247 V HN 0.747 nan 8.190 nan 0.000 0.433 248 V N 2.770 122.394 119.914 -0.484 0.000 2.347 248 V HA 0.479 4.599 4.120 -0.000 0.000 0.280 248 V C 0.004 175.805 176.094 -0.489 0.000 1.021 248 V CA -0.409 61.632 62.300 -0.433 0.000 0.847 248 V CB 1.477 33.131 31.823 -0.282 0.000 0.990 248 V HN 0.759 nan 8.190 nan 0.000 0.444 249 V N 8.162 127.734 119.914 -0.569 0.000 2.481 249 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 249 V C -2.232 173.700 176.094 -0.269 0.000 1.042 249 V CA -2.090 59.895 62.300 -0.525 0.000 0.928 249 V CB 1.831 33.278 31.823 -0.627 0.000 0.986 249 V HN 0.725 nan 8.190 nan 0.000 0.462 250 P HA 0.137 nan 4.420 nan 0.000 0.267 250 P C -0.239 177.042 177.300 -0.033 0.000 1.209 250 P CA 0.106 63.157 63.100 -0.082 0.000 0.763 250 P CB 0.363 32.053 31.700 -0.015 0.000 0.816 251 S N 2.525 118.210 115.700 -0.025 0.000 2.558 251 S HA 0.314 4.784 4.470 -0.000 0.000 0.288 251 S C 1.653 176.288 174.600 0.057 0.000 1.318 251 S CA 1.094 59.309 58.200 0.025 0.000 1.056 251 S CB -0.243 62.978 63.200 0.035 0.000 0.853 251 S HN 0.898 nan 8.310 nan 0.000 0.505 252 G N 2.386 111.237 108.800 0.085 0.000 2.317 252 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.227 252 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.227 252 G C 0.553 175.522 174.900 0.114 0.000 1.042 252 G CA 0.239 45.394 45.100 0.092 0.000 0.623 252 G HN 0.634 nan 8.290 nan 0.000 0.509 253 Q N 0.487 120.360 119.800 0.122 0.000 2.373 253 Q HA 0.257 4.597 4.340 -0.000 0.000 0.206 253 Q C 1.894 178.057 176.000 0.273 0.000 0.942 253 Q CA 0.621 56.532 55.803 0.181 0.000 0.953 253 Q CB 0.053 28.926 28.738 0.224 0.000 1.022 253 Q HN 0.685 nan 8.270 nan 0.000 0.502 254 E N 1.080 121.423 120.200 0.237 0.000 2.085 254 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 254 E C 1.643 178.455 176.600 0.354 0.000 0.994 254 E CA 1.478 58.057 56.400 0.298 0.000 0.801 254 E CB -0.052 29.891 29.700 0.404 0.000 0.743 254 E HN 0.490 nan 8.360 nan 0.000 0.453 255 Q N 0.198 120.157 119.800 0.265 0.000 2.500 255 Q HA -0.031 4.309 4.340 -0.000 0.000 0.213 255 Q C 1.616 177.714 176.000 0.164 0.000 0.974 255 Q CA 0.723 56.648 55.803 0.203 0.000 0.918 255 Q CB -0.035 28.783 28.738 0.135 0.000 0.980 255 Q HN 0.161 nan 8.270 nan 0.000 0.505 256 R N -0.314 120.280 120.500 0.156 0.000 2.127 256 R HA 0.049 4.389 4.340 -0.000 0.000 0.217 256 R C -0.104 176.152 176.300 -0.074 0.000 1.074 256 R CA 0.487 56.578 56.100 -0.016 0.000 0.991 256 R CB 0.149 30.330 30.300 -0.199 0.000 0.895 256 R HN 0.232 nan 8.270 nan 0.000 0.450 257 Y N 0.859 121.232 120.300 0.121 0.000 2.304 257 Y HA 0.160 4.710 4.550 -0.000 0.000 0.328 257 Y C 0.550 176.655 175.900 0.341 0.000 1.123 257 Y CA -0.390 57.830 58.100 0.199 0.000 1.218 257 Y CB 1.469 39.943 38.460 0.024 0.000 1.207 257 Y HN -0.081 nan 8.280 nan 0.000 0.495 258 T N -0.100 114.742 114.554 0.480 0.000 2.881 258 T HA 0.439 4.789 4.350 -0.000 0.000 0.290 258 T C -0.723 173.927 174.700 -0.083 0.000 1.000 258 T CA -0.880 61.322 62.100 0.170 0.000 0.978 258 T CB 0.839 69.685 68.868 -0.036 0.000 0.997 258 T HN 0.789 nan 8.240 nan 0.000 0.443 259 c N 3.940 122.226 118.600 -0.524 0.000 2.459 259 c HA 0.650 5.220 4.570 -0.000 0.000 0.374 259 c C -0.501 173.134 174.090 -0.757 0.000 1.241 259 c CA -0.137 55.655 56.329 -0.895 0.000 2.352 259 c CB -0.439 41.370 42.510 -1.169 0.000 2.490 259 c HN 1.005 nan 8.230 nan 0.000 0.583 260 H N 3.019 121.938 119.070 -0.252 0.000 2.782 260 H HA 0.503 5.059 4.556 -0.000 0.000 0.347 260 H C -1.151 174.090 175.328 -0.145 0.000 1.038 260 H CA -0.271 55.694 56.048 -0.138 0.000 1.255 260 H CB 1.753 31.469 29.762 -0.076 0.000 1.623 260 H HN 0.490 nan 8.280 nan 0.000 0.525 261 V N 3.887 123.790 119.914 -0.019 0.000 2.487 261 V HA 0.289 4.409 4.120 -0.000 0.000 0.298 261 V C -0.404 175.672 176.094 -0.030 0.000 1.028 261 V CA -0.735 61.529 62.300 -0.061 0.000 0.860 261 V CB 2.139 33.904 31.823 -0.096 0.000 0.991 261 V HN 0.689 nan 8.190 nan 0.000 0.427 262 Q N 3.288 123.066 119.800 -0.038 0.000 2.321 262 Q HA 0.678 5.018 4.340 -0.000 0.000 0.270 262 Q C -1.346 174.651 176.000 -0.004 0.000 1.032 262 Q CA -0.695 55.096 55.803 -0.019 0.000 0.784 262 Q CB 2.892 31.612 28.738 -0.031 0.000 1.264 262 Q HN 0.886 nan 8.270 nan 0.000 0.448 263 H N 0.035 119.043 119.070 -0.103 0.000 3.038 263 H HA 0.082 4.638 4.556 -0.000 0.000 0.362 263 H C 0.153 175.450 175.328 -0.052 0.000 1.167 263 H CA -0.347 55.633 56.048 -0.112 0.000 1.197 263 H CB 1.812 31.468 29.762 -0.176 0.000 1.840 263 H HN 0.751 nan 8.280 nan 0.000 0.540 264 E N 2.362 122.363 120.200 -0.331 0.000 2.187 264 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 264 E C 1.393 178.017 176.600 0.040 0.000 1.004 264 E CA 1.622 57.934 56.400 -0.147 0.000 0.813 264 E CB -0.258 29.303 29.700 -0.232 0.000 0.736 264 E HN 0.774 nan 8.360 nan 0.000 0.468 265 G N -0.106 108.835 108.800 0.235 0.000 3.124 265 G HA2 0.116 4.076 3.960 -0.000 0.000 0.212 265 G HA3 0.116 4.076 3.960 -0.000 0.000 0.212 265 G C 0.146 175.138 174.900 0.154 0.000 1.181 265 G CA -0.284 44.955 45.100 0.230 0.000 0.803 265 G HN 0.048 nan 8.290 nan 0.000 0.529 266 L N 0.581 121.874 121.223 0.116 0.000 2.294 266 L HA 0.301 4.641 4.340 -0.000 0.000 0.283 266 L C -1.276 175.620 176.870 0.044 0.000 1.015 266 L CA -1.847 53.034 54.840 0.068 0.000 0.831 266 L CB 2.434 44.525 42.059 0.053 0.000 1.217 266 L HN -0.070 nan 8.230 nan 0.000 0.420 267 P HA -0.191 nan 4.420 nan 0.000 0.218 267 P C -0.886 176.425 177.300 0.018 0.000 1.154 267 P CA 1.502 64.618 63.100 0.026 0.000 0.872 267 P CB 0.139 31.853 31.700 0.024 0.000 0.790 268 K N -2.714 117.697 120.400 0.018 0.000 2.523 268 K HA 0.499 4.819 4.320 -0.000 0.000 0.257 268 K C -3.026 173.585 176.600 0.018 0.000 0.932 268 K CA -2.349 53.947 56.287 0.015 0.000 0.812 268 K CB 0.300 32.808 32.500 0.014 0.000 1.326 268 K HN -0.243 nan 8.250 nan 0.000 0.433 269 P HA 0.128 nan 4.420 nan 0.000 0.272 269 P C -0.703 176.616 177.300 0.032 0.000 1.223 269 P CA -0.420 62.693 63.100 0.022 0.000 0.784 269 P CB 0.668 32.380 31.700 0.019 0.000 0.923 270 L N 1.297 122.533 121.223 0.022 0.000 2.357 270 L HA 0.395 4.734 4.340 -0.000 0.000 0.273 270 L C 0.667 177.542 176.870 0.008 0.000 1.080 270 L CA -0.150 54.695 54.840 0.008 0.000 0.803 270 L CB 0.993 43.040 42.059 -0.020 0.000 1.174 270 L HN 0.349 nan 8.230 nan 0.000 0.443 271 T N 3.866 118.406 114.554 -0.023 0.000 2.847 271 T HA 0.618 4.968 4.350 -0.000 0.000 0.291 271 T C -0.385 174.234 174.700 -0.135 0.000 0.998 271 T CA -0.452 61.568 62.100 -0.134 0.000 0.967 271 T CB 0.894 69.761 68.868 -0.001 0.000 0.954 271 T HN 0.257 nan 8.240 nan 0.000 0.441 272 L N 2.559 123.661 121.223 -0.202 0.000 2.323 272 L HA 0.795 5.135 4.340 -0.000 0.000 0.265 272 L C 0.050 176.910 176.870 -0.017 0.000 1.012 272 L CA -1.205 53.583 54.840 -0.087 0.000 0.820 272 L CB 2.246 44.254 42.059 -0.085 0.000 1.334 272 L HN 0.406 nan 8.230 nan 0.000 0.427 273 R N 0.275 120.828 120.500 0.089 0.000 2.764 273 R HA 0.307 4.647 4.340 -0.000 0.000 0.270 273 R C -1.883 174.580 176.300 0.272 0.000 1.014 273 R CA -0.709 55.516 56.100 0.209 0.000 0.904 273 R CB 2.343 32.730 30.300 0.145 0.000 1.236 273 R HN 0.724 nan 8.270 nan 0.000 0.466 274 W N 5.140 126.549 121.300 0.182 0.000 2.342 274 W HA 0.238 4.897 4.660 -0.000 0.000 0.310 274 W C -0.960 175.624 176.519 0.109 0.000 1.128 274 W CA 0.225 57.664 57.345 0.157 0.000 1.322 274 W CB 0.518 30.104 29.460 0.210 0.000 1.251 274 W HN 0.763 nan 8.180 nan 0.000 0.439 275 E N 0.000 119.951 120.200 -0.416 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.218 56.400 -0.302 0.000 0.976 275 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440