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_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.826 174.900 -0.123 0.000 0.946 1 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 2 S N 1.154 116.729 115.700 -0.208 0.000 2.610 2 S HA 0.755 5.224 4.470 -0.001 0.000 0.273 2 S C -0.417 173.947 174.600 -0.393 0.000 1.274 2 S CA -0.654 57.465 58.200 -0.136 0.000 1.023 2 S CB 1.061 64.217 63.200 -0.073 0.000 0.962 2 S HN 0.594 nan 8.310 nan 0.000 0.523 3 H N 0.380 119.482 119.070 0.053 0.000 2.928 3 H HA 0.639 5.195 4.556 -0.000 0.000 0.371 3 H C -0.816 174.539 175.328 0.045 0.000 1.186 3 H CA -0.628 55.434 56.048 0.024 0.000 1.134 3 H CB 2.110 31.830 29.762 -0.071 0.000 1.824 3 H HN 0.731 nan 8.280 nan 0.000 0.554 4 S N 1.313 117.132 115.700 0.197 0.000 2.546 4 S HA 0.458 4.927 4.470 -0.001 0.000 0.272 4 S C -0.613 174.126 174.600 0.231 0.000 1.140 4 S CA -0.939 57.375 58.200 0.191 0.000 0.920 4 S CB 2.337 65.624 63.200 0.145 0.000 1.083 4 S HN 0.586 nan 8.310 nan 0.000 0.476 5 M N 3.553 123.319 119.600 0.276 0.000 2.205 5 M HA 0.604 5.084 4.480 -0.001 0.000 0.344 5 M C -1.155 175.339 176.300 0.324 0.000 1.085 5 M CA -0.293 55.217 55.300 0.350 0.000 1.001 5 M CB 0.862 33.735 32.600 0.456 0.000 1.626 5 M HN 0.707 nan 8.290 nan 0.000 0.442 6 R N 3.699 124.330 120.500 0.218 0.000 2.795 6 R HA 0.529 4.868 4.340 -0.001 0.000 0.275 6 R C -1.957 174.203 176.300 -0.232 0.000 0.981 6 R CA -0.639 55.449 56.100 -0.020 0.000 0.917 6 R CB 1.730 31.868 30.300 -0.270 0.000 1.202 6 R HN 0.699 nan 8.270 nan 0.000 0.469 7 Y N 0.559 120.494 120.300 -0.609 0.000 2.442 7 Y HA 0.508 5.057 4.550 -0.001 0.000 0.344 7 Y C -0.600 174.517 175.900 -1.305 0.000 0.976 7 Y CA -0.681 56.944 58.100 -0.791 0.000 1.040 7 Y CB 1.787 39.721 38.460 -0.878 0.000 1.228 7 Y HN 0.370 nan 8.280 nan 0.000 0.451 8 F N 3.575 123.109 119.950 -0.694 0.000 2.507 8 F HA 0.650 5.177 4.527 -0.001 0.000 0.325 8 F C -1.128 174.158 175.800 -0.856 0.000 1.116 8 F CA -1.054 56.590 58.000 -0.593 0.000 0.930 8 F CB 1.158 39.985 39.000 -0.289 0.000 1.146 8 F HN 0.171 nan 8.300 nan 0.000 0.447 9 F N 0.398 120.382 119.950 0.056 0.000 2.556 9 F HA 0.653 5.179 4.527 -0.001 0.000 0.314 9 F C -0.210 175.484 175.800 -0.177 0.000 1.106 9 F CA -1.000 56.910 58.000 -0.149 0.000 0.911 9 F CB 2.461 41.453 39.000 -0.013 0.000 1.190 9 F HN 0.205 nan 8.300 nan 0.000 0.448 10 T N 1.257 115.732 114.554 -0.131 0.000 2.881 10 T HA 0.444 4.793 4.350 -0.001 0.000 0.291 10 T C -0.818 173.884 174.700 0.004 0.000 0.990 10 T CA -0.699 61.369 62.100 -0.053 0.000 0.976 10 T CB 1.581 70.412 68.868 -0.062 0.000 0.970 10 T HN 0.480 nan 8.240 nan 0.000 0.438 11 S N 2.310 118.073 115.700 0.106 0.000 2.478 11 S HA 0.694 5.164 4.470 -0.001 0.000 0.312 11 S C -0.561 174.128 174.600 0.148 0.000 1.094 11 S CA -0.549 57.774 58.200 0.204 0.000 1.081 11 S CB 0.671 64.058 63.200 0.311 0.000 1.007 11 S HN 0.506 nan 8.310 nan 0.000 0.475 12 V N 4.600 124.586 119.914 0.121 0.000 2.444 12 V HA 0.445 4.564 4.120 -0.001 0.000 0.294 12 V C 0.101 176.248 176.094 0.088 0.000 1.022 12 V CA -0.941 61.409 62.300 0.083 0.000 0.850 12 V CB 1.685 33.530 31.823 0.036 0.000 0.992 12 V HN 0.959 nan 8.190 nan 0.000 0.426 13 S N 5.100 120.856 115.700 0.094 0.000 2.576 13 S HA 0.564 5.033 4.470 -0.001 0.000 0.276 13 S C -0.085 174.537 174.600 0.038 0.000 1.339 13 S CA -0.739 57.511 58.200 0.084 0.000 1.039 13 S CB 0.701 63.969 63.200 0.114 0.000 0.902 13 S HN 0.707 nan 8.310 nan 0.000 0.516 14 R N 1.761 122.283 120.500 0.037 0.000 2.415 14 R HA 0.349 4.689 4.340 -0.001 0.000 0.292 14 R C -3.054 173.255 176.300 0.016 0.000 1.295 14 R CA -1.673 54.437 56.100 0.016 0.000 1.137 14 R CB 1.141 31.452 30.300 0.018 0.000 1.135 14 R HN 0.439 nan 8.270 nan 0.000 0.560 15 P HA 0.072 nan 4.420 nan 0.000 0.271 15 P C 0.764 178.069 177.300 0.007 0.000 1.226 15 P CA 0.672 63.779 63.100 0.012 0.000 0.765 15 P CB 1.267 32.970 31.700 0.005 0.000 0.835 16 G N 3.710 112.517 108.800 0.012 0.000 2.284 16 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.247 16 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.247 16 G C 0.773 175.679 174.900 0.009 0.000 1.012 16 G CA -0.252 44.853 45.100 0.009 0.000 0.618 16 G HN 0.537 nan 8.290 nan 0.000 0.521 17 R N 1.061 121.566 120.500 0.010 0.000 3.179 17 R HA 0.488 4.827 4.340 -0.001 0.000 0.317 17 R C 1.347 177.657 176.300 0.016 0.000 1.331 17 R CA 0.624 56.730 56.100 0.010 0.000 1.184 17 R CB -0.024 30.279 30.300 0.005 0.000 1.408 17 R HN 1.381 nan 8.270 nan 0.000 0.598 18 G N 1.604 110.416 108.800 0.019 0.000 2.593 18 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.237 18 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.237 18 G C -0.419 174.501 174.900 0.034 0.000 1.312 18 G CA -0.349 44.765 45.100 0.025 0.000 0.896 18 G HN 0.422 nan 8.290 nan 0.000 0.574 19 E N 1.016 121.240 120.200 0.041 0.000 2.422 19 E HA 0.414 4.763 4.350 -0.001 0.000 0.260 19 E C -2.340 174.301 176.600 0.068 0.000 1.108 19 E CA -0.984 55.449 56.400 0.054 0.000 0.943 19 E CB -0.425 29.310 29.700 0.058 0.000 0.961 19 E HN 0.324 nan 8.360 nan 0.000 0.443 20 P HA 0.133 nan 4.420 nan 0.000 0.271 20 P C -0.366 177.011 177.300 0.128 0.000 1.244 20 P CA -0.119 63.045 63.100 0.107 0.000 0.793 20 P CB 0.447 32.226 31.700 0.132 0.000 0.984 21 R N 1.069 121.646 120.500 0.129 0.000 2.407 21 R HA 0.509 4.848 4.340 -0.001 0.000 0.303 21 R C -1.419 175.020 176.300 0.232 0.000 0.981 21 R CA -0.583 55.601 56.100 0.140 0.000 0.905 21 R CB 0.328 30.668 30.300 0.067 0.000 1.099 21 R HN 0.384 nan 8.270 nan 0.000 0.459 22 F N 6.119 126.132 119.950 0.105 0.000 2.477 22 F HA 0.470 4.996 4.527 -0.001 0.000 0.335 22 F C -1.146 174.757 175.800 0.173 0.000 1.130 22 F CA -0.958 57.130 58.000 0.148 0.000 0.948 22 F CB 0.934 40.066 39.000 0.219 0.000 1.154 22 F HN 0.250 nan 8.300 nan 0.000 0.439 23 I N 5.447 125.772 120.570 -0.408 0.000 2.441 23 I HA 0.671 4.840 4.170 -0.001 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 1.225 39.112 38.000 -0.187 0.000 1.314 23 I HN 0.738 nan 8.210 nan 0.000 0.445 24 A N 6.376 129.067 122.820 -0.216 0.000 2.393 24 A HA 0.850 5.169 4.320 -0.001 0.000 0.306 24 A C -0.764 176.795 177.584 -0.041 0.000 1.050 24 A CA -0.520 51.457 52.037 -0.100 0.000 0.724 24 A CB 2.000 21.179 19.000 0.298 0.000 1.248 24 A HN 0.615 nan 8.150 nan 0.000 0.424 25 V N -0.576 119.276 119.914 -0.102 0.000 3.007 25 V HA 1.016 5.136 4.120 -0.001 0.000 0.311 25 V C 0.030 176.025 176.094 -0.165 0.000 1.120 25 V CA -0.051 62.176 62.300 -0.122 0.000 0.980 25 V CB 1.498 33.267 31.823 -0.090 0.000 1.033 25 V HN 1.597 nan 8.190 nan 0.000 0.429 26 G N 1.165 109.684 108.800 -0.467 0.000 2.498 26 G HA2 0.769 4.728 3.960 -0.001 0.000 0.312 26 G HA3 0.769 4.728 3.960 -0.001 0.000 0.312 26 G C -2.165 172.479 174.900 -0.426 0.000 1.230 26 G CA -0.774 43.823 45.100 -0.837 0.000 0.968 26 G HN 0.752 nan 8.290 nan 0.000 0.481 27 Y N -0.825 119.477 120.300 0.003 0.000 2.534 27 Y HA 0.551 5.101 4.550 -0.000 0.000 0.345 27 Y C -0.313 175.854 175.900 0.445 0.000 1.031 27 Y CA -0.754 57.550 58.100 0.341 0.000 1.022 27 Y CB 2.864 41.501 38.460 0.296 0.000 1.292 27 Y HN 0.413 nan 8.280 nan 0.000 0.459 28 V N 3.565 123.818 119.914 0.565 0.000 2.540 28 V HA 0.308 4.428 4.120 -0.001 0.000 0.302 28 V C -0.186 176.144 176.094 0.392 0.000 1.035 28 V CA -0.916 61.592 62.300 0.347 0.000 0.873 28 V CB 1.443 33.341 31.823 0.124 0.000 0.992 28 V HN 0.977 nan 8.190 nan 0.000 0.428 29 D N 2.842 123.437 120.400 0.325 0.000 3.793 29 D HA -0.267 4.373 4.640 -0.001 0.000 0.154 29 D C 0.641 177.139 176.300 0.331 0.000 0.841 29 D CA 2.121 56.291 54.000 0.282 0.000 0.960 29 D CB -0.193 40.794 40.800 0.311 0.000 0.443 29 D HN 0.760 nan 8.370 nan 0.000 0.401 30 D N 0.474 121.115 120.400 0.401 0.000 2.340 30 D HA 0.066 4.706 4.640 -0.001 0.000 0.217 30 D C -0.101 176.621 176.300 0.704 0.000 1.081 30 D CA 0.354 54.626 54.000 0.453 0.000 0.842 30 D CB 0.204 41.172 40.800 0.281 0.000 0.934 30 D HN 0.104 nan 8.370 nan 0.000 0.511 31 T N 1.402 116.342 114.554 0.643 0.000 2.743 31 T HA 0.110 4.459 4.350 -0.001 0.000 0.293 31 T C 0.248 175.136 174.700 0.313 0.000 0.945 31 T CA -0.376 62.002 62.100 0.463 0.000 1.030 31 T CB 2.005 71.121 68.868 0.413 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 -0.094 0.000 2.313 32 Q HA 0.238 4.577 4.340 -0.001 0.000 0.266 32 Q C -0.098 175.806 176.000 -0.159 0.000 0.989 32 Q CA -0.223 55.208 55.803 -0.620 0.000 0.890 32 Q CB 0.305 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 2.657 122.408 119.950 -0.332 0.000 2.789 33 F HA 0.306 4.832 4.527 -0.001 0.000 0.320 33 F C -0.395 175.247 175.800 -0.262 0.000 1.079 33 F CA -0.370 57.407 58.000 -0.371 0.000 1.205 33 F CB 0.213 38.893 39.000 -0.533 0.000 1.046 33 F HN 0.191 nan 8.300 nan 0.000 0.586 34 V N 0.315 119.831 119.914 -0.663 0.000 3.159 34 V HA 0.889 5.009 4.120 -0.001 0.000 0.308 34 V C -0.861 175.093 176.094 -0.234 0.000 1.190 34 V CA -1.205 60.894 62.300 -0.335 0.000 1.037 34 V CB 1.927 33.608 31.823 -0.238 0.000 1.060 34 V HN 0.572 nan 8.190 nan 0.000 0.437 35 R N 1.094 121.552 120.500 -0.070 0.000 2.734 35 R HA 0.879 5.219 4.340 -0.001 0.000 0.271 35 R C -2.050 174.324 176.300 0.124 0.000 1.021 35 R CA -0.655 55.428 56.100 -0.029 0.000 0.893 35 R CB 1.941 32.182 30.300 -0.097 0.000 1.244 35 R HN 1.000 nan 8.270 nan 0.000 0.464 36 F N 1.027 120.964 119.950 -0.022 0.000 2.615 36 F HA 0.491 5.017 4.527 -0.001 0.000 0.312 36 F C -2.004 173.789 175.800 -0.012 0.000 1.119 36 F CA -0.641 57.376 58.000 0.028 0.000 0.979 36 F CB 2.510 41.587 39.000 0.128 0.000 1.266 36 F HN 0.800 nan 8.300 nan 0.000 0.444 37 D N 2.894 122.770 120.400 -0.873 0.000 2.855 37 D HA 0.323 4.963 4.640 -0.001 0.000 0.241 37 D C 0.053 175.885 176.300 -0.779 0.000 1.277 37 D CA -0.307 53.345 54.000 -0.581 0.000 0.918 37 D CB 2.248 42.860 40.800 -0.315 0.000 1.462 37 D HN 0.392 nan 8.370 nan 0.000 0.559 38 S N 2.276 117.737 115.700 -0.398 0.000 2.372 38 S HA -0.178 4.292 4.470 -0.001 0.000 0.227 38 S C 0.883 175.409 174.600 -0.124 0.000 1.044 38 S CA 1.256 59.385 58.200 -0.118 0.000 1.050 38 S CB -0.135 63.146 63.200 0.135 0.000 0.901 38 S HN 0.616 nan 8.310 nan 0.000 0.447 39 D N 1.535 121.865 120.400 -0.116 0.000 2.352 39 D HA 0.320 4.960 4.640 -0.001 0.000 0.232 39 D C 0.402 176.639 176.300 -0.105 0.000 1.055 39 D CA 0.147 54.100 54.000 -0.078 0.000 0.891 39 D CB -0.239 40.526 40.800 -0.058 0.000 0.897 39 D HN 0.382 nan 8.370 nan 0.000 0.529 40 A N 0.165 122.883 122.820 -0.169 0.000 2.322 40 A HA 0.583 4.903 4.320 -0.001 0.000 0.269 40 A C 1.566 179.092 177.584 -0.097 0.000 1.094 40 A CA 0.098 52.045 52.037 -0.151 0.000 0.807 40 A CB 0.913 19.782 19.000 -0.218 0.000 1.047 40 A HN 0.117 nan 8.150 nan 0.000 0.487 41 A N 1.379 124.156 122.820 -0.071 0.000 1.865 41 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 41 A C 2.541 180.107 177.584 -0.029 0.000 1.191 41 A CA 2.594 54.606 52.037 -0.042 0.000 0.623 41 A CB -1.316 17.660 19.000 -0.040 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 -0.042 0.000 2.389 42 S HA -0.335 4.135 4.470 -0.001 0.000 0.229 42 S C 1.059 175.679 174.600 0.034 0.000 1.048 42 S CA 2.239 60.427 58.200 -0.019 0.000 1.117 42 S CB -0.414 62.758 63.200 -0.047 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 0.049 0.000 2.494 43 Q HA -0.132 4.208 4.340 -0.001 0.000 0.272 43 Q C -0.295 175.911 176.000 0.342 0.000 1.145 43 Q CA 1.070 57.006 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 -0.719 119.952 120.500 0.286 0.000 2.867 44 R HA 0.619 4.959 4.340 -0.001 0.000 0.268 44 R C -0.091 176.421 176.300 0.354 0.000 1.014 44 R CA -1.285 54.977 56.100 0.270 0.000 0.946 44 R CB 0.885 31.261 30.300 0.128 0.000 1.208 44 R HN 0.061 nan 8.270 nan 0.000 0.477 45 M N 1.766 121.560 119.600 0.324 0.000 2.162 45 M HA 0.150 4.630 4.480 -0.001 0.000 0.356 45 M C -0.741 175.663 176.300 0.174 0.000 1.303 45 M CA 0.743 56.256 55.300 0.355 0.000 1.116 45 M CB 0.583 33.424 32.600 0.402 0.000 1.632 45 M HN 0.362 nan 8.290 nan 0.000 0.469 46 E N 6.321 126.535 120.200 0.023 0.000 2.202 46 E HA 0.519 4.868 4.350 -0.001 0.000 0.272 46 E C -2.466 173.956 176.600 -0.297 0.000 0.951 46 E CA -2.079 54.166 56.400 -0.258 0.000 0.813 46 E CB 1.109 30.698 29.700 -0.184 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 -0.290 176.893 177.300 -0.195 0.000 1.228 47 P CA -0.262 62.687 63.100 -0.253 0.000 0.786 47 P CB 0.883 32.390 31.700 -0.322 0.000 0.927 48 R N 0.379 120.773 120.500 -0.177 0.000 2.569 48 R HA 0.548 4.887 4.340 -0.001 0.000 0.422 48 R C -0.198 175.991 176.300 -0.185 0.000 0.980 48 R CA -0.307 55.684 56.100 -0.182 0.000 1.164 48 R CB 0.633 30.814 30.300 -0.198 0.000 1.520 48 R HN 0.582 nan 8.270 nan 0.000 0.567 49 A N 1.141 123.808 122.820 -0.255 0.000 2.549 49 A HA 0.590 4.910 4.320 -0.001 0.000 0.297 49 A C -2.227 175.154 177.584 -0.340 0.000 1.061 49 A CA -1.071 50.789 52.037 -0.294 0.000 0.690 49 A CB 1.974 20.689 19.000 -0.476 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 1.200 178.491 177.300 -0.016 0.000 1.150 50 P CA 1.216 64.284 63.100 -0.053 0.000 0.800 50 P CB -0.102 31.616 31.700 0.029 0.000 0.787 51 W N -0.413 120.901 121.300 0.024 0.000 2.825 51 W HA 0.119 4.778 4.660 -0.000 0.000 0.243 51 W C 1.097 177.637 176.519 0.036 0.000 1.293 51 W CA -0.205 57.151 57.345 0.018 0.000 1.403 51 W CB -1.167 28.285 29.460 -0.012 0.000 1.134 51 W HN -0.121 nan 8.180 nan 0.000 0.666 52 I N 1.336 121.668 120.570 -0.396 0.000 3.941 52 I HA 0.012 4.182 4.170 -0.001 0.000 0.321 52 I C 2.194 178.403 176.117 0.155 0.000 1.284 52 I CA 0.653 61.811 61.300 -0.237 0.000 1.226 52 I CB -0.114 37.585 38.000 -0.502 0.000 1.045 52 I HN -0.165 nan 8.210 nan 0.000 0.420 53 E N 0.024 120.306 120.200 0.136 0.000 2.118 53 E HA -0.315 4.035 4.350 -0.001 0.000 0.195 53 E C 1.796 178.567 176.600 0.286 0.000 0.992 53 E CA 1.223 57.749 56.400 0.210 0.000 0.804 53 E CB -0.221 29.504 29.700 0.042 0.000 0.741 53 E HN 0.583 nan 8.360 nan 0.000 0.458 54 Q N 0.519 120.427 119.800 0.181 0.000 2.364 54 Q HA -0.170 4.169 4.340 -0.001 0.000 0.207 54 Q C 1.706 177.805 176.000 0.165 0.000 0.970 54 Q CA 0.533 56.429 55.803 0.156 0.000 0.888 54 Q CB 0.255 29.061 28.738 0.114 0.000 0.951 54 Q HN 0.162 nan 8.270 nan 0.000 0.469 55 E N 0.031 120.301 120.200 0.118 0.000 2.037 55 E HA -0.141 4.208 4.350 -0.001 0.000 0.214 55 E C 0.739 177.379 176.600 0.066 0.000 1.041 55 E CA 1.583 57.946 56.400 -0.062 0.000 0.872 55 E CB -0.310 28.993 29.700 -0.662 0.000 0.785 55 E HN 0.454 nan 8.360 nan 0.000 0.476 56 G N -1.825 107.084 108.800 0.182 0.000 2.337 56 G HA2 0.101 4.060 3.960 -0.001 0.000 0.310 56 G HA3 0.101 4.060 3.960 -0.001 0.000 0.310 56 G C -2.526 172.556 174.900 0.302 0.000 1.534 56 G CA -0.356 44.883 45.100 0.231 0.000 0.982 56 G HN -0.142 nan 8.290 nan 0.000 0.672 57 P HA -0.101 nan 4.420 nan 0.000 0.216 57 P C 1.546 178.971 177.300 0.208 0.000 1.150 57 P CA 1.646 64.897 63.100 0.252 0.000 0.843 57 P CB 0.398 32.198 31.700 0.167 0.000 0.787 58 E N -0.979 119.315 120.200 0.158 0.000 2.023 58 E HA -0.234 4.116 4.350 -0.001 0.000 0.196 58 E C 2.032 178.678 176.600 0.077 0.000 1.003 58 E CA 1.454 57.921 56.400 0.111 0.000 0.809 58 E CB -1.412 28.356 29.700 0.113 0.000 0.755 58 E HN 0.215 nan 8.360 nan 0.000 0.449 59 Y N -0.601 119.663 120.300 -0.060 0.000 2.053 59 Y HA -0.253 4.297 4.550 -0.001 0.000 0.277 59 Y C 2.104 177.852 175.900 -0.253 0.000 1.159 59 Y CA 2.514 60.475 58.100 -0.233 0.000 1.125 59 Y CB -0.704 37.472 38.460 -0.473 0.000 0.969 59 Y HN 0.166 nan 8.280 nan 0.000 0.492 60 W N 0.526 121.989 121.300 0.271 0.000 2.392 60 W HA -0.184 4.475 4.660 -0.001 0.000 0.279 60 W C 2.092 178.626 176.519 0.025 0.000 1.225 60 W CA 0.722 58.159 57.345 0.154 0.000 1.233 60 W CB -0.125 29.449 29.460 0.190 0.000 1.122 60 W HN 0.129 nan 8.180 nan 0.000 0.561 61 D N -0.693 119.814 120.400 0.180 0.000 2.110 61 D HA -0.085 4.555 4.640 -0.001 0.000 0.202 61 D C 2.423 178.722 176.300 -0.002 0.000 0.975 61 D CA 1.729 55.785 54.000 0.093 0.000 0.839 61 D CB -1.113 39.734 40.800 0.079 0.000 0.996 61 D HN 0.162 nan 8.370 nan 0.000 0.464 62 G N 1.197 109.958 108.800 -0.064 0.000 2.440 62 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 62 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 62 G C 1.485 176.271 174.900 -0.191 0.000 1.154 62 G CA 0.603 45.625 45.100 -0.130 0.000 0.767 62 G HN 0.170 nan 8.290 nan 0.000 0.552 63 E N 0.289 120.336 120.200 -0.255 0.000 2.208 63 E HA -0.059 4.290 4.350 -0.001 0.000 0.193 63 E C 2.679 179.199 176.600 -0.133 0.000 0.988 63 E CA 1.014 57.269 56.400 -0.242 0.000 0.828 63 E CB -0.514 29.007 29.700 -0.299 0.000 0.763 63 E HN 0.323 nan 8.360 nan 0.000 0.478 64 T N 0.913 115.439 114.554 -0.047 0.000 2.867 64 T HA -0.095 4.255 4.350 -0.001 0.000 0.268 64 T C 1.931 176.543 174.700 -0.148 0.000 1.057 64 T CA 0.931 63.001 62.100 -0.051 0.000 1.136 64 T CB 0.050 68.955 68.868 0.060 0.000 0.874 64 T HN 0.109 nan 8.240 nan 0.000 0.466 65 R N 1.016 121.440 120.500 -0.126 0.000 2.070 65 R HA -0.040 4.300 4.340 -0.001 0.000 0.232 65 R C 2.416 178.595 176.300 -0.201 0.000 1.138 65 R CA 1.454 57.474 56.100 -0.133 0.000 0.936 65 R CB -0.019 30.221 30.300 -0.100 0.000 0.839 65 R HN 0.282 nan 8.270 nan 0.000 0.429 66 K N -0.231 120.023 120.400 -0.243 0.000 2.026 66 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 66 K C 2.022 178.290 176.600 -0.554 0.000 1.048 66 K CA 1.473 57.551 56.287 -0.348 0.000 0.929 66 K CB -0.428 31.864 32.500 -0.347 0.000 0.713 66 K HN 0.070 nan 8.250 nan 0.000 0.439 67 V N 1.866 121.474 119.914 -0.510 0.000 2.469 67 V HA -0.271 3.849 4.120 -0.001 0.000 0.251 67 V C 1.805 177.574 176.094 -0.543 0.000 1.064 67 V CA 1.827 63.831 62.300 -0.493 0.000 1.066 67 V CB -0.208 31.390 31.823 -0.376 0.000 0.667 67 V HN 0.256 nan 8.190 nan 0.000 0.461 68 K N -0.397 119.699 120.400 -0.506 0.000 2.228 68 K HA 0.080 4.400 4.320 -0.001 0.000 0.202 68 K C 2.152 178.585 176.600 -0.279 0.000 1.051 68 K CA 1.141 57.190 56.287 -0.395 0.000 0.960 68 K CB -0.296 32.050 32.500 -0.257 0.000 0.743 68 K HN 0.548 nan 8.250 nan 0.000 0.458 69 A N 0.581 123.260 122.820 -0.235 0.000 1.929 69 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 69 A C 1.505 179.013 177.584 -0.126 0.000 1.176 69 A CA 1.279 53.227 52.037 -0.149 0.000 0.628 69 A CB -0.542 18.396 19.000 -0.103 0.000 0.816 69 A HN 0.215 nan 8.150 nan 0.000 0.444 70 H N -0.444 118.417 119.070 -0.348 0.000 2.387 70 H HA -0.054 4.501 4.556 -0.001 0.000 0.299 70 H C 2.558 177.516 175.328 -0.617 0.000 1.090 70 H CA 1.169 56.977 56.048 -0.399 0.000 1.332 70 H CB -0.544 28.979 29.762 -0.399 0.000 1.386 70 H HN 0.492 nan 8.280 nan 0.000 0.516 71 S N -0.180 115.016 115.700 -0.840 0.000 2.351 71 S HA -0.184 4.285 4.470 -0.001 0.000 0.220 71 S C 2.097 176.474 174.600 -0.372 0.000 1.035 71 S CA 1.201 58.789 58.200 -1.020 0.000 1.031 71 S CB 0.054 62.915 63.200 -0.565 0.000 0.928 71 S HN 0.315 nan 8.310 nan 0.000 0.433 72 Q N 0.609 120.273 119.800 -0.227 0.000 2.050 72 Q HA -0.064 4.276 4.340 -0.001 0.000 0.202 72 Q C 2.441 178.385 176.000 -0.093 0.000 0.980 72 Q CA 2.000 57.734 55.803 -0.116 0.000 0.840 72 Q CB -1.546 27.135 28.738 -0.095 0.000 0.898 72 Q HN 0.625 nan 8.270 nan 0.000 0.424 73 T N 0.121 114.601 114.554 -0.123 0.000 2.720 73 T HA -0.168 4.181 4.350 -0.001 0.000 0.268 73 T C 1.512 176.158 174.700 -0.090 0.000 1.037 73 T CA 1.810 63.832 62.100 -0.130 0.000 1.144 73 T CB -0.380 68.365 68.868 -0.204 0.000 0.864 73 T HN 0.448 nan 8.240 nan 0.000 0.444 74 H N 0.954 119.978 119.070 -0.077 0.000 2.521 74 H HA 0.050 4.606 4.556 -0.001 0.000 0.286 74 H C 2.238 177.604 175.328 0.064 0.000 1.034 74 H CA 0.968 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 -0.303 120.265 120.500 0.113 0.000 2.334 75 R HA 0.130 4.469 4.340 -0.001 0.000 0.216 75 R C 0.911 177.234 176.300 0.039 0.000 0.905 75 R CA 0.310 56.465 56.100 0.091 0.000 1.064 75 R CB 0.104 30.449 30.300 0.075 0.000 1.046 75 R HN 0.090 nan 8.270 nan 0.000 0.508 76 V N 1.417 121.333 119.914 0.002 0.000 2.500 76 V HA -0.133 3.987 4.120 -0.001 0.000 0.243 76 V C 1.520 177.579 176.094 -0.058 0.000 1.039 76 V CA 1.605 63.885 62.300 -0.034 0.000 1.053 76 V CB -0.127 31.665 31.823 -0.053 0.000 0.695 76 V HN 0.255 nan 8.190 nan 0.000 0.463 77 D N 0.500 120.877 120.400 -0.039 0.000 2.092 77 D HA -0.181 4.459 4.640 -0.001 0.000 0.193 77 D C 2.163 178.420 176.300 -0.071 0.000 0.994 77 D CA 1.400 55.363 54.000 -0.060 0.000 0.828 77 D CB -0.284 40.558 40.800 0.070 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 -0.165 4.174 4.340 -0.001 0.000 0.212 78 L C 2.510 179.388 176.870 0.013 0.000 1.080 78 L CA 1.567 56.456 54.840 0.083 0.000 0.754 78 L CB -0.485 41.674 42.059 0.168 0.000 0.893 78 L HN 0.108 nan 8.230 nan 0.000 0.433 79 G N -1.783 107.002 108.800 -0.024 0.000 2.396 79 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.214 79 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.214 79 G C 1.540 176.359 174.900 -0.136 0.000 1.166 79 G CA 0.900 45.976 45.100 -0.039 0.000 0.793 79 G HN 0.257 nan 8.290 nan 0.000 0.533 80 T N 1.658 116.065 114.554 -0.245 0.000 2.684 80 T HA -0.084 4.266 4.350 -0.001 0.000 0.267 80 T C 2.403 176.725 174.700 -0.630 0.000 1.036 80 T CA 0.983 62.797 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 0.250 121.152 121.223 -0.535 0.000 2.141 81 L HA -0.030 4.309 4.340 -0.001 0.000 0.209 81 L C 2.850 179.611 176.870 -0.181 0.000 1.094 81 L CA 1.105 55.627 54.840 -0.530 0.000 0.763 81 L CB -0.419 41.070 42.059 -0.950 0.000 0.908 81 L HN 0.146 nan 8.230 nan 0.000 0.437 82 R N 0.064 120.501 120.500 -0.106 0.000 2.081 82 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 82 R C 2.268 178.594 176.300 0.043 0.000 1.131 82 R CA 1.510 57.630 56.100 0.034 0.000 0.960 82 R CB -0.475 29.865 30.300 0.066 0.000 0.856 82 R HN 0.405 nan 8.270 nan 0.000 0.436 83 G N -0.277 108.506 108.800 -0.029 0.000 2.433 83 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.216 83 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.216 83 G C 0.989 175.928 174.900 0.065 0.000 1.186 83 G CA 0.550 45.656 45.100 0.010 0.000 0.779 83 G HN 0.294 nan 8.290 nan 0.000 0.543 84 Y N -0.184 119.981 120.300 -0.225 0.000 2.315 84 Y HA -0.053 4.496 4.550 -0.001 0.000 0.288 84 Y C 1.806 177.371 175.900 -0.558 0.000 1.154 84 Y CA 0.139 57.988 58.100 -0.419 0.000 1.229 84 Y CB -0.538 37.581 38.460 -0.569 0.000 0.980 84 Y HN 0.353 nan 8.280 nan 0.000 0.540 85 Y N -1.092 119.266 120.300 0.096 0.000 2.531 85 Y HA 0.177 4.727 4.550 -0.001 0.000 0.249 85 Y C 0.923 176.858 175.900 0.059 0.000 1.168 85 Y CA -0.661 57.481 58.100 0.070 0.000 1.226 85 Y CB -0.511 37.992 38.460 0.072 0.000 1.177 85 Y HN 0.040 nan 8.280 nan 0.000 0.527 86 N N 1.547 120.329 118.700 0.136 0.000 2.714 86 N HA -0.243 4.496 4.740 -0.001 0.000 0.252 86 N C -0.653 174.931 175.510 0.123 0.000 1.014 86 N CA 0.391 53.503 53.050 0.104 0.000 0.735 86 N CB -0.402 38.130 38.487 0.076 0.000 0.924 86 N HN 0.489 nan 8.380 nan 0.000 0.540 87 Q N -0.254 119.636 119.800 0.151 0.000 2.212 87 Q HA 0.384 4.723 4.340 -0.001 0.000 0.238 87 Q C 0.390 176.480 176.000 0.150 0.000 0.955 87 Q CA -0.402 55.504 55.803 0.171 0.000 0.906 87 Q CB 0.992 29.863 28.738 0.223 0.000 1.215 87 Q HN 0.487 nan 8.270 nan 0.000 0.478 88 S N 0.006 115.796 115.700 0.150 0.000 2.568 88 S HA -0.032 4.438 4.470 -0.001 0.000 0.282 88 S C 0.680 175.352 174.600 0.120 0.000 1.338 88 S CA -0.440 57.827 58.200 0.112 0.000 1.045 88 S CB 0.921 64.174 63.200 0.088 0.000 0.873 88 S HN 0.719 nan 8.310 nan 0.000 0.516 89 E N 1.734 121.984 120.200 0.083 0.000 2.268 89 E HA 0.024 4.373 4.350 -0.001 0.000 0.195 89 E C 1.922 178.558 176.600 0.059 0.000 0.995 89 E CA 1.152 57.596 56.400 0.074 0.000 0.836 89 E CB -0.525 29.205 29.700 0.051 0.000 0.763 89 E HN 0.843 nan 8.360 nan 0.000 0.491 90 A N -0.072 122.774 122.820 0.045 0.000 2.167 90 A HA 0.235 4.554 4.320 -0.001 0.000 0.214 90 A C 1.344 178.919 177.584 -0.016 0.000 1.151 90 A CA 0.689 52.736 52.037 0.017 0.000 0.735 90 A CB -0.230 18.778 19.000 0.014 0.000 0.802 90 A HN 0.219 nan 8.150 nan 0.000 0.467 91 G N -0.466 108.317 108.800 -0.028 0.000 2.377 91 G HA2 0.446 4.405 3.960 -0.001 0.000 0.299 91 G HA3 0.446 4.405 3.960 -0.001 0.000 0.299 91 G C -0.126 174.585 174.900 -0.315 0.000 1.150 91 G CA -0.117 44.879 45.100 -0.174 0.000 0.847 91 G HN 0.117 nan 8.290 nan 0.000 0.501 92 S N 0.254 115.759 115.700 -0.325 0.000 2.585 92 S HA 0.442 4.912 4.470 -0.001 0.000 0.273 92 S C -0.309 173.947 174.600 -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 -0.790 118.269 119.070 -0.019 0.000 3.017 93 H HA 0.461 5.017 4.556 -0.001 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 1.938 116.472 114.554 -0.033 0.000 2.879 94 T HA 0.435 4.785 4.350 -0.001 0.000 0.290 94 T C -0.776 173.943 174.700 0.031 0.000 0.993 94 T CA -0.777 61.324 62.100 0.001 0.000 0.975 94 T CB 1.024 69.865 68.868 -0.045 0.000 0.981 94 T HN 0.472 nan 8.240 nan 0.000 0.439 95 V N 2.134 122.138 119.914 0.150 0.000 2.994 95 V HA 0.851 4.971 4.120 -0.001 0.000 0.318 95 V C -1.173 174.934 176.094 0.022 0.000 1.085 95 V CA -0.681 61.703 62.300 0.141 0.000 0.998 95 V CB 2.009 33.983 31.823 0.252 0.000 1.063 95 V HN 0.889 nan 8.190 nan 0.000 0.447 96 Q N 1.958 121.698 119.800 -0.101 0.000 2.353 96 Q HA 0.609 4.949 4.340 -0.001 0.000 0.275 96 Q C -1.211 174.735 176.000 -0.091 0.000 1.029 96 Q CA -0.625 55.160 55.803 -0.031 0.000 0.848 96 Q CB 3.104 31.846 28.738 0.007 0.000 1.390 96 Q HN 0.894 nan 8.270 nan 0.000 0.401 97 R N 2.188 122.752 120.500 0.107 0.000 2.771 97 R HA 0.723 5.063 4.340 -0.001 0.000 0.274 97 R C -1.765 174.651 176.300 0.194 0.000 0.987 97 R CA -0.695 55.522 56.100 0.195 0.000 0.908 97 R CB 1.909 32.527 30.300 0.529 0.000 1.213 97 R HN 0.642 nan 8.270 nan 0.000 0.468 98 M N 4.340 123.986 119.600 0.076 0.000 2.255 98 M HA 0.268 4.747 4.480 -0.001 0.000 0.275 98 M C -2.233 174.070 176.300 0.006 0.000 1.050 98 M CA -0.544 54.671 55.300 -0.142 0.000 0.978 98 M CB 1.619 34.102 32.600 -0.197 0.000 1.761 98 M HN 0.693 nan 8.290 nan 0.000 0.479 99 Y N 2.059 122.397 120.300 0.063 0.000 2.605 99 Y HA 1.004 5.554 4.550 -0.001 0.000 0.343 99 Y C -0.300 175.775 175.900 0.291 0.000 1.036 99 Y CA -0.505 57.740 58.100 0.243 0.000 1.065 99 Y CB 1.450 40.143 38.460 0.389 0.000 1.288 99 Y HN 0.961 nan 8.280 nan 0.000 0.481 100 G N -0.723 108.495 108.800 0.697 0.000 2.315 100 G HA2 0.483 4.442 3.960 -0.001 0.000 0.294 100 G HA3 0.483 4.442 3.960 -0.001 0.000 0.294 100 G C -1.745 173.533 174.900 0.630 0.000 1.300 100 G CA -0.452 45.021 45.100 0.622 0.000 0.843 100 G HN 1.641 nan 8.290 nan 0.000 0.527 101 c N -0.877 118.030 118.600 0.511 0.000 3.086 101 c HA 0.885 5.454 4.570 -0.001 0.000 0.311 101 c C -1.567 172.718 174.090 0.326 0.000 1.260 101 c CA -1.196 55.394 56.329 0.435 0.000 1.426 101 c CB 1.549 44.307 42.510 0.414 0.000 1.826 101 c HN 0.735 nan 8.230 nan 0.000 0.474 102 D N 1.248 121.777 120.400 0.215 0.000 2.350 102 D HA 0.657 5.297 4.640 -0.001 0.000 0.245 102 D C -0.270 176.037 176.300 0.012 0.000 1.036 102 D CA -0.167 53.910 54.000 0.127 0.000 0.848 102 D CB 2.085 42.961 40.800 0.126 0.000 1.307 102 D HN 1.008 nan 8.370 nan 0.000 0.469 103 V N -1.104 118.853 119.914 0.072 0.000 2.680 103 V HA 0.951 5.070 4.120 -0.001 0.000 0.309 103 V C 0.633 176.796 176.094 0.115 0.000 1.052 103 V CA -0.818 61.537 62.300 0.091 0.000 0.908 103 V CB 1.491 33.397 31.823 0.139 0.000 1.001 103 V HN 0.492 nan 8.190 nan 0.000 0.431 104 G N 1.822 110.684 108.800 0.103 0.000 2.653 104 G HA2 0.354 4.314 3.960 -0.001 0.000 0.265 104 G HA3 0.354 4.314 3.960 -0.001 0.000 0.265 104 G C 0.783 175.799 174.900 0.193 0.000 1.237 104 G CA 0.153 45.311 45.100 0.097 0.000 0.946 104 G HN 0.963 nan 8.290 nan 0.000 0.522 105 S N -0.018 115.768 115.700 0.143 0.000 2.469 105 S HA -0.110 4.360 4.470 -0.001 0.000 0.238 105 S C 1.769 176.462 174.600 0.155 0.000 0.998 105 S CA 1.390 59.698 58.200 0.180 0.000 0.957 105 S CB -0.169 63.080 63.200 0.081 0.000 0.764 105 S HN 0.757 nan 8.310 nan 0.000 0.514 106 D N -0.962 119.510 120.400 0.120 0.000 2.324 106 D HA -0.094 4.546 4.640 -0.001 0.000 0.235 106 D C -0.211 176.190 176.300 0.169 0.000 1.095 106 D CA -0.116 53.916 54.000 0.053 0.000 0.871 106 D CB -0.554 40.270 40.800 0.040 0.000 0.906 106 D HN 0.322 nan 8.370 nan 0.000 0.522 107 W N 0.867 122.201 121.300 0.057 0.000 4.973 107 W HA -0.250 4.409 4.660 -0.001 0.000 0.350 107 W C 0.034 176.589 176.519 0.061 0.000 1.280 107 W CA -0.430 56.951 57.345 0.060 0.000 0.854 107 W CB -2.585 26.889 29.460 0.023 0.000 2.367 107 W HN 0.133 nan 8.180 nan 0.000 1.511 108 R N -0.238 120.412 120.500 0.249 0.000 2.643 108 R HA 0.456 4.796 4.340 -0.001 0.000 0.272 108 R C 0.210 176.626 176.300 0.193 0.000 0.995 108 R CA -1.284 54.934 56.100 0.198 0.000 1.032 108 R CB 0.599 30.987 30.300 0.146 0.000 1.126 108 R HN -0.188 nan 8.270 nan 0.000 0.505 109 F N 2.546 122.536 119.950 0.066 0.000 2.602 109 F HA -0.075 4.452 4.527 -0.000 0.000 0.385 109 F C 0.530 176.355 175.800 0.042 0.000 1.063 109 F CA 0.626 58.655 58.000 0.049 0.000 1.233 109 F CB 0.359 39.375 39.000 0.027 0.000 1.067 109 F HN 0.357 nan 8.300 nan 0.000 0.564 110 L N 5.003 125.814 121.223 -0.687 0.000 2.586 110 L HA 0.378 4.718 4.340 -0.001 0.000 0.204 110 L C 0.231 176.524 176.870 -0.962 0.000 1.053 110 L CA 0.135 54.623 54.840 -0.585 0.000 0.856 110 L CB 0.374 42.284 42.059 -0.249 0.000 1.192 110 L HN 0.612 nan 8.230 nan 0.000 0.484 111 R N -1.185 118.655 120.500 -1.101 0.000 2.643 111 R HA 0.520 4.859 4.340 -0.001 0.000 0.269 111 R C -1.231 174.770 176.300 -0.499 0.000 1.037 111 R CA -0.329 55.321 56.100 -0.751 0.000 0.894 111 R CB 2.213 32.253 30.300 -0.433 0.000 1.238 111 R HN 0.149 nan 8.270 nan 0.000 0.459 112 G N 1.971 110.602 108.800 -0.283 0.000 2.617 112 G HA2 0.610 4.569 3.960 -0.001 0.000 0.306 112 G HA3 0.610 4.569 3.960 -0.001 0.000 0.306 112 G C -1.890 172.856 174.900 -0.256 0.000 1.360 112 G CA -0.264 44.859 45.100 0.037 0.000 0.983 112 G HN 0.356 nan 8.290 nan 0.000 0.496 113 Y N -0.281 120.178 120.300 0.265 0.000 2.536 113 Y HA 0.710 5.260 4.550 -0.001 0.000 0.347 113 Y C -0.155 175.956 175.900 0.351 0.000 1.000 113 Y CA -0.915 57.333 58.100 0.247 0.000 1.051 113 Y CB 3.012 41.587 38.460 0.193 0.000 1.259 113 Y HN 0.775 nan 8.280 nan 0.000 0.468 114 H N 1.490 120.817 119.070 0.430 0.000 3.267 114 H HA 0.302 4.858 4.556 -0.001 0.000 0.319 114 H C -1.735 173.873 175.328 0.467 0.000 1.191 114 H CA -0.590 55.726 56.048 0.447 0.000 1.562 114 H CB 0.745 30.738 29.762 0.385 0.000 2.076 114 H HN 0.682 nan 8.280 nan 0.000 0.429 115 Q N 3.679 123.602 119.800 0.205 0.000 2.451 115 Q HA 0.389 4.729 4.340 -0.001 0.000 0.281 115 Q C -1.602 174.599 176.000 0.335 0.000 1.099 115 Q CA -1.298 54.717 55.803 0.353 0.000 0.806 115 Q CB 3.104 32.015 28.738 0.289 0.000 1.419 115 Q HN 0.515 nan 8.270 nan 0.000 0.427 116 Y N -0.134 120.368 120.300 0.337 0.000 2.433 116 Y HA 0.663 5.212 4.550 -0.001 0.000 0.337 116 Y C -1.755 174.374 175.900 0.383 0.000 1.026 116 Y CA -0.424 57.904 58.100 0.381 0.000 1.037 116 Y CB 2.169 40.951 38.460 0.537 0.000 1.245 116 Y HN 0.976 nan 8.280 nan 0.000 0.443 117 A N 4.227 127.171 122.820 0.206 0.000 2.430 117 A HA 0.782 5.101 4.320 -0.001 0.000 0.300 117 A C -2.528 175.218 177.584 0.270 0.000 1.124 117 A CA -0.646 51.566 52.037 0.291 0.000 0.766 117 A CB 1.441 20.537 19.000 0.161 0.000 1.328 117 A HN 0.706 nan 8.150 nan 0.000 0.424 118 Y N 0.491 120.874 120.300 0.138 0.000 2.386 118 Y HA 0.421 4.971 4.550 -0.001 0.000 0.334 118 Y C -0.584 175.325 175.900 0.015 0.000 1.002 118 Y CA -0.909 57.211 58.100 0.034 0.000 1.068 118 Y CB 1.420 39.846 38.460 -0.056 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 -0.509 0.000 2.686 119 D HA -0.174 4.466 4.640 -0.001 0.000 0.235 119 D C 1.112 177.329 176.300 -0.139 0.000 1.160 119 D CA 2.088 55.871 54.000 -0.361 0.000 0.645 119 D CB -1.112 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 -0.544 108.212 108.800 -0.073 0.000 2.179 120 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.257 120 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.257 120 G C 0.240 175.156 174.900 0.027 0.000 1.010 120 G CA 0.831 45.922 45.100 -0.015 0.000 0.736 120 G HN 0.529 nan 8.290 nan 0.000 0.513 121 K N 0.020 120.460 120.400 0.066 0.000 2.422 121 K HA 0.369 4.689 4.320 -0.001 0.000 0.251 121 K C -0.761 175.955 176.600 0.193 0.000 0.933 121 K CA -1.120 55.232 56.287 0.109 0.000 0.798 121 K CB 1.273 33.834 32.500 0.100 0.000 1.238 121 K HN 0.043 nan 8.250 nan 0.000 0.428 122 D N 1.932 122.448 120.400 0.194 0.000 2.583 122 D HA -0.128 4.511 4.640 -0.001 0.000 0.232 122 D C -0.039 176.473 176.300 0.354 0.000 1.128 122 D CA 0.859 55.013 54.000 0.257 0.000 0.859 122 D CB 0.377 41.295 40.800 0.198 0.000 1.169 122 D HN 0.447 nan 8.370 nan 0.000 0.481 123 Y N 2.744 123.216 120.300 0.286 0.000 2.763 123 Y HA 0.393 4.942 4.550 -0.001 0.000 0.230 123 Y C 0.169 176.202 175.900 0.222 0.000 1.030 123 Y CA 0.003 58.277 58.100 0.290 0.000 1.462 123 Y CB 0.436 39.161 38.460 0.443 0.000 1.299 123 Y HN 0.426 nan 8.280 nan 0.000 0.491 124 I N 0.836 121.577 120.570 0.285 0.000 2.865 124 I HA 0.700 4.870 4.170 -0.001 0.000 0.302 124 I C -1.783 174.615 176.117 0.468 0.000 1.140 124 I CA -1.129 60.268 61.300 0.161 0.000 1.021 124 I CB 2.110 40.018 38.000 -0.154 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 0.501 0.000 2.408 125 A HA 0.566 4.885 4.320 -0.001 0.000 0.295 125 A C -1.463 176.423 177.584 0.503 0.000 1.040 125 A CA -0.494 51.862 52.037 0.532 0.000 0.707 125 A CB 1.434 20.639 19.000 0.343 0.000 1.235 125 A HN 0.681 nan 8.150 nan 0.000 0.418 126 L N 1.942 123.410 121.223 0.408 0.000 2.456 126 L HA 0.327 4.667 4.340 -0.001 0.000 0.272 126 L C 0.412 177.257 176.870 -0.043 0.000 1.189 126 L CA 0.730 55.474 54.840 -0.159 0.000 0.846 126 L CB 0.318 42.198 42.059 -0.299 0.000 1.111 126 L HN 0.717 nan 8.230 nan 0.000 0.475 127 K N 2.873 123.188 120.400 -0.143 0.000 2.148 127 K HA 0.147 4.467 4.320 -0.001 0.000 0.239 127 K C 0.696 177.251 176.600 -0.075 0.000 1.018 127 K CA -0.536 55.717 56.287 -0.057 0.000 0.923 127 K CB 0.857 33.326 32.500 -0.052 0.000 1.117 127 K HN 0.677 nan 8.250 nan 0.000 0.477 128 E N 1.171 121.341 120.200 -0.049 0.000 2.209 128 E HA -0.237 4.112 4.350 -0.001 0.000 0.196 128 E C 0.658 177.237 176.600 -0.036 0.000 0.993 128 E CA 1.916 58.280 56.400 -0.060 0.000 0.819 128 E CB 0.047 29.716 29.700 -0.051 0.000 0.745 128 E HN 0.597 nan 8.360 nan 0.000 0.477 129 D N -0.733 119.641 120.400 -0.044 0.000 2.349 129 D HA -0.081 4.558 4.640 -0.001 0.000 0.224 129 D C 0.712 176.977 176.300 -0.059 0.000 1.029 129 D CA 0.195 54.176 54.000 -0.033 0.000 0.879 129 D CB -0.215 40.563 40.800 -0.037 0.000 0.906 129 D HN 0.226 nan 8.370 nan 0.000 0.528 130 L N -1.308 119.853 121.223 -0.103 0.000 3.839 130 L HA -0.328 4.011 4.340 -0.001 0.000 0.416 130 L C 0.899 177.656 176.870 -0.188 0.000 1.195 130 L CA 0.551 55.304 54.840 -0.145 0.000 0.946 130 L CB -1.752 40.272 42.059 -0.058 0.000 1.891 130 L HN 0.277 nan 8.230 nan 0.000 0.963 131 R N -1.354 119.010 120.500 -0.227 0.000 2.663 131 R HA 0.175 4.514 4.340 -0.001 0.000 0.199 131 R C 0.965 177.093 176.300 -0.286 0.000 0.870 131 R CA 0.682 56.668 56.100 -0.190 0.000 1.040 131 R CB 0.492 30.741 30.300 -0.084 0.000 1.524 131 R HN 0.432 nan 8.270 nan 0.000 0.643 132 S N -0.543 114.975 115.700 -0.303 0.000 2.758 132 S HA 0.545 5.014 4.470 -0.001 0.000 0.292 132 S C -0.977 173.303 174.600 -0.534 0.000 1.131 132 S CA -0.774 57.256 58.200 -0.284 0.000 0.997 132 S CB 1.124 64.283 63.200 -0.069 0.000 1.111 132 S HN 0.199 nan 8.310 nan 0.000 0.552 133 W N -0.554 120.785 121.300 0.065 0.000 2.864 133 W HA 0.531 5.191 4.660 -0.000 0.000 0.343 133 W C -0.826 175.717 176.519 0.039 0.000 1.109 133 W CA -0.720 56.671 57.345 0.075 0.000 1.192 133 W CB 1.851 31.352 29.460 0.069 0.000 1.426 133 W HN 0.564 nan 8.180 nan 0.000 0.529 134 T N 2.239 116.968 114.554 0.292 0.000 2.874 134 T HA 0.583 4.932 4.350 -0.001 0.000 0.321 134 T C -0.220 174.548 174.700 0.113 0.000 1.075 134 T CA -0.479 61.719 62.100 0.163 0.000 0.966 134 T CB 0.467 69.423 68.868 0.146 0.000 1.001 134 T HN 0.505 nan 8.240 nan 0.000 0.476 135 A N 2.391 125.223 122.820 0.020 0.000 2.269 135 A HA 0.726 5.046 4.320 -0.001 0.000 0.302 135 A C 1.490 179.016 177.584 -0.096 0.000 1.266 135 A CA -0.535 51.430 52.037 -0.120 0.000 0.894 135 A CB 0.190 19.066 19.000 -0.206 0.000 1.147 135 A HN 0.930 nan 8.150 nan 0.000 0.537 136 A N 2.679 125.442 122.820 -0.096 0.000 1.908 136 A HA 0.069 4.389 4.320 -0.001 0.000 0.218 136 A C 0.994 178.562 177.584 -0.026 0.000 1.181 136 A CA 2.091 54.117 52.037 -0.019 0.000 0.627 136 A CB -0.391 18.635 19.000 0.044 0.000 0.818 136 A HN 0.888 nan 8.150 nan 0.000 0.445 137 D N -4.222 116.132 120.400 -0.077 0.000 3.076 137 D HA 0.325 4.964 4.640 -0.001 0.000 0.301 137 D C 0.794 177.016 176.300 -0.129 0.000 1.260 137 D CA -0.594 53.380 54.000 -0.044 0.000 1.027 137 D CB -0.321 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 -0.014 119.515 119.600 -0.118 0.000 2.156 138 M HA 0.108 4.588 4.480 -0.001 0.000 0.264 138 M C 2.069 178.177 176.300 -0.319 0.000 1.067 138 M CA 1.692 56.876 55.300 -0.194 0.000 1.131 138 M CB -1.455 31.051 32.600 -0.155 0.000 1.368 138 M HN 0.638 nan 8.290 nan 0.000 0.416 139 A N 0.496 123.130 122.820 -0.310 0.000 1.858 139 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 139 A C 2.420 179.752 177.584 -0.420 0.000 1.190 139 A CA 2.267 54.042 52.037 -0.437 0.000 0.617 139 A CB -1.096 17.697 19.000 -0.345 0.000 0.827 139 A HN 0.466 nan 8.150 nan 0.000 0.443 140 A N -1.089 121.425 122.820 -0.510 0.000 2.024 140 A HA -0.234 4.086 4.320 -0.001 0.000 0.220 140 A C 2.086 179.262 177.584 -0.680 0.000 1.164 140 A CA 1.818 53.290 52.037 -0.943 0.000 0.643 140 A CB -0.524 17.912 19.000 -0.941 0.000 0.806 140 A HN 0.677 nan 8.150 nan 0.000 0.451 141 Q N -0.949 118.523 119.800 -0.547 0.000 2.230 141 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 141 Q C 2.340 177.803 176.000 -0.894 0.000 0.963 141 Q CA 1.730 57.148 55.803 -0.641 0.000 0.866 141 Q CB -0.228 28.222 28.738 -0.480 0.000 0.931 141 Q HN 0.925 nan 8.270 nan 0.000 0.452 142 T N -2.355 111.783 114.554 -0.693 0.000 2.737 142 T HA -0.134 4.215 4.350 -0.001 0.000 0.265 142 T C 1.930 176.316 174.700 -0.523 0.000 1.038 142 T CA 1.685 63.432 62.100 -0.588 0.000 1.144 142 T CB -0.685 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 1.855 116.073 114.554 -0.560 0.000 2.665 143 T HA -0.119 4.231 4.350 -0.001 0.000 0.268 143 T C 1.875 175.933 174.700 -1.071 0.000 1.035 143 T CA 1.843 63.498 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 0.597 nan 8.240 nan 0.000 0.438 144 K N 0.139 119.991 120.400 -0.915 0.000 2.034 144 K HA -0.270 4.050 4.320 -0.001 0.000 0.214 144 K C 2.231 178.590 176.600 -0.402 0.000 1.051 144 K CA 1.865 57.710 56.287 -0.737 0.000 0.931 144 K CB -0.233 31.980 32.500 -0.478 0.000 0.715 144 K HN 0.392 nan 8.250 nan 0.000 0.446 145 H N 0.546 119.422 119.070 -0.323 0.000 2.319 145 H HA -0.120 4.436 4.556 -0.001 0.000 0.299 145 H C 2.082 177.313 175.328 -0.161 0.000 1.092 145 H CA 1.755 57.687 56.048 -0.194 0.000 1.302 145 H CB -0.351 29.305 29.762 -0.176 0.000 1.373 145 H HN 0.292 nan 8.280 nan 0.000 0.497 146 K N -0.084 120.265 120.400 -0.085 0.000 2.044 146 K HA -0.181 4.139 4.320 -0.001 0.000 0.210 146 K C 1.808 178.465 176.600 0.095 0.000 1.049 146 K CA 1.685 57.948 56.287 -0.040 0.000 0.927 146 K CB -0.102 32.321 32.500 -0.130 0.000 0.713 146 K HN 0.198 nan 8.250 nan 0.000 0.443 147 W N 1.547 122.704 121.300 -0.239 0.000 2.584 147 W HA 0.023 4.682 4.660 -0.001 0.000 0.264 147 W C 1.643 178.090 176.519 -0.120 0.000 1.264 147 W CA 0.351 57.541 57.345 -0.259 0.000 1.306 147 W CB -0.465 28.632 29.460 -0.604 0.000 1.110 147 W HN 0.282 nan 8.180 nan 0.000 0.606 148 E N 0.257 120.518 120.200 0.101 0.000 2.047 148 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 148 E C 2.367 178.885 176.600 -0.136 0.000 0.987 148 E CA 1.470 57.899 56.400 0.048 0.000 0.799 148 E CB -0.368 29.372 29.700 0.066 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 -0.037 0.000 1.858 149 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 149 A C 2.344 179.976 177.584 0.080 0.000 1.190 149 A CA 1.625 53.661 52.037 -0.002 0.000 0.617 149 A CB -0.654 18.364 19.000 0.030 0.000 0.827 149 A HN 0.271 nan 8.150 nan 0.000 0.443 150 A N -2.197 120.679 122.820 0.093 0.000 2.239 150 A HA 0.084 4.404 4.320 -0.001 0.000 0.209 150 A C 0.729 178.428 177.584 0.192 0.000 1.171 150 A CA 0.802 52.920 52.037 0.135 0.000 0.768 150 A CB -0.836 18.213 19.000 0.082 0.000 0.790 150 A HN 0.662 nan 8.150 nan 0.000 0.478 151 H N -2.357 116.758 119.070 0.074 0.000 2.820 151 H HA -0.150 4.406 4.556 -0.001 0.000 0.295 151 H C 1.202 176.565 175.328 0.060 0.000 1.187 151 H CA 0.529 56.621 56.048 0.074 0.000 1.144 151 H CB -1.945 27.838 29.762 0.036 0.000 1.354 151 H HN 0.339 nan 8.280 nan 0.000 0.395 152 V N 0.048 120.022 119.914 0.101 0.000 2.332 152 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 152 V C 2.672 178.817 176.094 0.085 0.000 1.055 152 V CA 2.212 64.518 62.300 0.011 0.000 1.038 152 V CB -0.659 31.058 31.823 -0.176 0.000 0.651 152 V HN 0.680 nan 8.190 nan 0.000 0.450 153 A N -0.559 122.397 122.820 0.227 0.000 2.070 153 A HA -0.264 4.056 4.320 -0.001 0.000 0.220 153 A C 2.267 179.857 177.584 0.009 0.000 1.159 153 A CA 1.856 53.938 52.037 0.076 0.000 0.656 153 A CB -0.489 18.491 19.000 -0.033 0.000 0.800 153 A HN 0.675 nan 8.150 nan 0.000 0.453 154 E N -0.281 119.951 120.200 0.053 0.000 2.072 154 E HA -0.241 4.108 4.350 -0.001 0.000 0.191 154 E C 2.019 178.625 176.600 0.010 0.000 0.985 154 E CA 1.415 57.842 56.400 0.045 0.000 0.801 154 E CB -0.115 29.652 29.700 0.113 0.000 0.750 154 E HN 0.783 nan 8.360 nan 0.000 0.452 155 Q N -0.183 119.620 119.800 0.004 0.000 2.269 155 Q HA -0.048 4.291 4.340 -0.001 0.000 0.201 155 Q C 2.169 178.153 176.000 -0.027 0.000 0.946 155 Q CA 0.375 56.166 55.803 -0.020 0.000 0.877 155 Q CB 0.152 28.864 28.738 -0.042 0.000 0.963 155 Q HN 0.223 nan 8.270 nan 0.000 0.472 156 L N 0.636 121.836 121.223 -0.039 0.000 2.046 156 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 156 L C 2.253 179.125 176.870 0.003 0.000 1.077 156 L CA 1.670 56.491 54.840 -0.032 0.000 0.747 156 L CB -0.219 41.807 42.059 -0.055 0.000 0.896 156 L HN 0.109 nan 8.230 nan 0.000 0.432 157 R N -0.954 119.523 120.500 -0.037 0.000 2.096 157 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 157 R C 2.264 178.508 176.300 -0.093 0.000 1.127 157 R CA 1.234 57.283 56.100 -0.084 0.000 0.968 157 R CB -0.713 29.528 30.300 -0.098 0.000 0.861 157 R HN 0.421 nan 8.270 nan 0.000 0.440 158 A N 0.879 123.674 122.820 -0.041 0.000 1.865 158 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 158 A C 2.036 179.621 177.584 0.002 0.000 1.191 158 A CA 1.469 53.490 52.037 -0.027 0.000 0.623 158 A CB -0.810 18.190 19.000 0.000 0.000 0.826 158 A HN 0.444 nan 8.150 nan 0.000 0.444 159 Y N 0.516 120.772 120.300 -0.072 0.000 2.109 159 Y HA -0.117 4.432 4.550 -0.001 0.000 0.285 159 Y C 2.013 177.909 175.900 -0.007 0.000 1.131 159 Y CA 1.968 60.041 58.100 -0.045 0.000 1.121 159 Y CB -0.363 38.041 38.460 -0.094 0.000 0.987 159 Y HN 0.192 nan 8.280 nan 0.000 0.495 160 L N -0.098 121.131 121.223 0.010 0.000 2.201 160 L HA -0.156 4.184 4.340 -0.001 0.000 0.212 160 L C 1.996 178.761 176.870 -0.175 0.000 1.105 160 L CA 1.600 56.438 54.840 -0.003 0.000 0.775 160 L CB -0.437 41.733 42.059 0.185 0.000 0.913 160 L HN 0.347 nan 8.230 nan 0.000 0.440 161 E N -0.531 119.424 120.200 -0.408 0.000 2.307 161 E HA 0.035 4.384 4.350 -0.001 0.000 0.195 161 E C 1.910 178.345 176.600 -0.275 0.000 0.975 161 E CA 0.511 56.525 56.400 -0.645 0.000 0.878 161 E CB 0.239 29.464 29.700 -0.792 0.000 0.845 161 E HN 0.470 nan 8.360 nan 0.000 0.488 162 G N 0.924 109.614 108.800 -0.183 0.000 2.549 162 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.219 162 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.219 162 G C 1.460 176.322 174.900 -0.063 0.000 1.677 162 G CA 0.664 45.708 45.100 -0.093 0.000 0.929 162 G HN 0.048 nan 8.290 nan 0.000 0.549 163 T N 0.281 114.801 114.554 -0.057 0.000 2.685 163 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 163 T C 2.291 176.965 174.700 -0.043 0.000 1.034 163 T CA 1.585 63.697 62.100 0.020 0.000 1.149 163 T CB -0.688 68.185 68.868 0.009 0.000 0.860 163 T HN 0.361 nan 8.240 nan 0.000 0.449 164 c N 0.777 119.167 118.600 -0.350 0.000 2.446 164 c HA 0.024 4.593 4.570 -0.001 0.000 0.277 164 c C 2.787 176.910 174.090 0.055 0.000 1.275 164 c CA 0.344 56.548 56.329 -0.208 0.000 1.727 164 c CB -1.228 41.121 42.510 -0.267 0.000 2.010 164 c HN 0.382 nan 8.230 nan 0.000 0.486 165 V N 0.751 120.693 119.914 0.045 0.000 2.307 165 V HA -0.180 3.940 4.120 -0.001 0.000 0.245 165 V C 2.412 178.508 176.094 0.003 0.000 1.045 165 V CA 2.372 64.721 62.300 0.081 0.000 1.024 165 V CB -0.748 31.155 31.823 0.134 0.000 0.651 165 V HN 0.586 nan 8.190 nan 0.000 0.449 166 E N -1.117 119.073 120.200 -0.017 0.000 2.033 166 E HA -0.297 4.053 4.350 -0.001 0.000 0.199 166 E C 2.019 178.454 176.600 -0.276 0.000 1.011 166 E CA 2.233 58.566 56.400 -0.111 0.000 0.815 166 E CB -0.263 29.389 29.700 -0.080 0.000 0.755 166 E HN 0.693 nan 8.360 nan 0.000 0.451 167 W N 0.624 121.796 121.300 -0.213 0.000 2.381 167 W HA -0.127 4.533 4.660 -0.001 0.000 0.301 167 W C 2.217 178.371 176.519 -0.609 0.000 1.205 167 W CA 0.448 57.536 57.345 -0.428 0.000 1.285 167 W CB -0.609 28.644 29.460 -0.345 0.000 1.133 167 W HN 0.145 nan 8.180 nan 0.000 0.521 168 L N 1.253 122.423 121.223 -0.089 0.000 1.990 168 L HA -0.222 4.118 4.340 -0.001 0.000 0.213 168 L C 2.294 178.983 176.870 -0.302 0.000 1.072 168 L CA 1.991 56.796 54.840 -0.058 0.000 0.755 168 L CB -1.015 41.058 42.059 0.022 0.000 0.889 168 L HN -0.036 nan 8.230 nan 0.000 0.432 169 R N -0.891 119.384 120.500 -0.375 0.000 2.091 169 R HA -0.181 4.158 4.340 -0.001 0.000 0.238 169 R C 2.473 178.508 176.300 -0.442 0.000 1.136 169 R CA 1.597 57.371 56.100 -0.545 0.000 0.959 169 R CB -0.543 29.600 30.300 -0.261 0.000 0.856 169 R HN 0.406 nan 8.270 nan 0.000 0.437 170 R N 0.174 120.423 120.500 -0.419 0.000 2.103 170 R HA -0.200 4.140 4.340 -0.001 0.000 0.242 170 R C 1.804 177.962 176.300 -0.236 0.000 1.142 170 R CA 1.676 57.536 56.100 -0.400 0.000 0.960 170 R CB -0.191 29.685 30.300 -0.706 0.000 0.858 170 R HN 0.235 nan 8.270 nan 0.000 0.439 171 Y N 0.701 120.857 120.300 -0.239 0.000 2.200 171 Y HA -0.119 4.430 4.550 -0.001 0.000 0.290 171 Y C 2.204 177.723 175.900 -0.636 0.000 1.137 171 Y CA 0.756 58.652 58.100 -0.340 0.000 1.163 171 Y CB -0.621 37.666 38.460 -0.289 0.000 0.988 171 Y HN 0.038 nan 8.280 nan 0.000 0.518 172 L N -0.320 120.635 121.223 -0.447 0.000 2.191 172 L HA -0.187 4.153 4.340 -0.001 0.000 0.212 172 L C 2.083 178.760 176.870 -0.321 0.000 1.103 172 L CA 1.366 55.877 54.840 -0.549 0.000 0.769 172 L CB -0.376 41.122 42.059 -0.934 0.000 0.908 172 L HN 0.278 nan 8.230 nan 0.000 0.438 173 E N -0.100 119.975 120.200 -0.210 0.000 2.042 173 E HA -0.112 4.238 4.350 -0.001 0.000 0.189 173 E C 1.778 178.333 176.600 -0.074 0.000 0.974 173 E CA 0.933 57.305 56.400 -0.046 0.000 0.806 173 E CB -0.142 29.559 29.700 0.001 0.000 0.769 173 E HN 0.567 nan 8.360 nan 0.000 0.451 174 N N 0.527 119.177 118.700 -0.083 0.000 2.084 174 N HA -0.101 4.639 4.740 -0.001 0.000 0.190 174 N C 1.589 177.065 175.510 -0.056 0.000 1.030 174 N CA 0.903 53.948 53.050 -0.008 0.000 0.849 174 N CB -0.070 38.480 38.487 0.106 0.000 1.012 174 N HN 0.062 nan 8.380 nan 0.000 0.423 175 G N 0.944 109.536 108.800 -0.347 0.000 3.440 175 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.263 175 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.263 175 G C 0.916 175.542 174.900 -0.456 0.000 1.236 175 G CA -0.336 44.369 45.100 -0.658 0.000 0.927 175 G HN 0.169 nan 8.290 nan 0.000 0.530 176 K N 0.472 120.738 120.400 -0.222 0.000 2.097 176 K HA -0.259 4.061 4.320 -0.001 0.000 0.214 176 K C 2.066 178.618 176.600 -0.080 0.000 1.052 176 K CA 2.008 58.226 56.287 -0.114 0.000 0.932 176 K CB -0.036 32.441 32.500 -0.038 0.000 0.716 176 K HN 0.511 nan 8.250 nan 0.000 0.455 177 E N -0.946 119.217 120.200 -0.062 0.000 2.107 177 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 177 E C 1.451 178.020 176.600 -0.053 0.000 0.982 177 E CA 1.540 57.923 56.400 -0.028 0.000 0.809 177 E CB 0.173 29.873 29.700 -0.001 0.000 0.756 177 E HN 0.328 nan 8.360 nan 0.000 0.459 178 T N 0.912 115.406 114.554 -0.100 0.000 2.814 178 T HA 0.027 4.377 4.350 -0.001 0.000 0.254 178 T C 1.836 176.430 174.700 -0.176 0.000 1.037 178 T CA 0.673 62.688 62.100 -0.142 0.000 1.143 178 T CB -0.056 68.775 68.868 -0.062 0.000 0.866 178 T HN 0.124 nan 8.240 nan 0.000 0.431 179 L N 0.503 121.601 121.223 -0.208 0.000 2.341 179 L HA 0.139 4.479 4.340 -0.001 0.000 0.214 179 L C 1.895 178.794 176.870 0.047 0.000 1.115 179 L CA 0.974 55.744 54.840 -0.117 0.000 0.820 179 L CB -0.255 41.575 42.059 -0.382 0.000 0.944 179 L HN 0.243 nan 8.230 nan 0.000 0.452 180 Q N 0.550 120.375 119.800 0.041 0.000 2.201 180 Q HA 0.126 4.465 4.340 -0.001 0.000 0.236 180 Q C 0.081 176.179 176.000 0.163 0.000 0.857 180 Q CA -0.240 55.652 55.803 0.149 0.000 1.025 180 Q CB 0.590 29.402 28.738 0.124 0.000 1.124 180 Q HN 0.389 nan 8.270 nan 0.000 0.473 181 R N -0.091 120.512 120.500 0.172 0.000 2.596 181 R HA 0.528 4.868 4.340 -0.001 0.000 0.267 181 R C -0.698 175.797 176.300 0.325 0.000 1.026 181 R CA -0.300 55.910 56.100 0.183 0.000 1.087 181 R CB 1.077 31.438 30.300 0.100 0.000 1.132 181 R HN -0.107 nan 8.270 nan 0.000 0.531 182 T N -0.536 114.192 114.554 0.290 0.000 2.985 182 T HA 0.220 4.569 4.350 -0.001 0.000 0.315 182 T C -1.276 173.619 174.700 0.325 0.000 1.001 182 T CA -1.096 61.222 62.100 0.364 0.000 1.016 182 T CB 1.200 70.228 68.868 0.267 0.000 0.993 182 T HN 0.506 nan 8.240 nan 0.000 0.454 183 D N 3.045 123.673 120.400 0.379 0.000 2.325 183 D HA 0.483 5.123 4.640 -0.001 0.000 0.251 183 D C 0.683 177.116 176.300 0.222 0.000 1.196 183 D CA -0.090 54.068 54.000 0.264 0.000 0.866 183 D CB 1.078 42.031 40.800 0.255 0.000 1.101 183 D HN 0.889 nan 8.370 nan 0.000 0.476 184 A N 4.649 127.555 122.820 0.144 0.000 2.483 184 A HA 0.348 4.667 4.320 -0.001 0.000 0.238 184 A C -1.987 175.587 177.584 -0.015 0.000 1.070 184 A CA -0.933 51.132 52.037 0.047 0.000 0.770 184 A CB -0.168 18.872 19.000 0.067 0.000 1.008 184 A HN 0.368 nan 8.150 nan 0.000 0.497 185 P HA 0.163 nan 4.420 nan 0.000 0.271 185 P C -0.985 176.345 177.300 0.049 0.000 1.216 185 P CA 0.014 63.093 63.100 -0.035 0.000 0.776 185 P CB 0.518 32.054 31.700 -0.273 0.000 0.881 186 K N 1.680 122.159 120.400 0.131 0.000 2.268 186 K HA 0.331 4.651 4.320 -0.001 0.000 0.276 186 K C 0.442 177.149 176.600 0.178 0.000 1.080 186 K CA -0.368 55.995 56.287 0.128 0.000 0.910 186 K CB 0.580 33.153 32.500 0.122 0.000 1.163 186 K HN 0.484 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 4.840 4.350 -0.001 0.000 0.283 187 T C -0.326 174.515 174.700 0.235 0.000 1.014 187 T CA -0.775 61.422 62.100 0.162 0.000 1.037 187 T CB 1.309 70.214 68.868 0.062 0.000 1.006 187 T HN 0.775 nan 8.240 nan 0.000 0.468 188 H N 0.758 119.922 119.070 0.157 0.000 2.917 188 H HA 0.548 5.103 4.556 -0.000 0.000 0.299 188 H C -2.042 173.447 175.328 0.269 0.000 1.418 188 H CA -1.152 54.989 56.048 0.156 0.000 1.138 188 H CB 1.463 31.281 29.762 0.094 0.000 1.830 188 H HN 0.837 nan 8.280 nan 0.000 0.514 189 M N 1.282 121.048 119.600 0.277 0.000 2.550 189 M HA 0.480 4.960 4.480 -0.001 0.000 0.292 189 M C -1.472 175.055 176.300 0.378 0.000 1.221 189 M CA -0.301 55.173 55.300 0.291 0.000 0.873 189 M CB 2.642 35.473 32.600 0.384 0.000 1.727 189 M HN 0.752 nan 8.290 nan 0.000 0.459 190 T N 1.654 116.315 114.554 0.177 0.000 2.912 190 T HA 0.498 4.848 4.350 -0.001 0.000 0.288 190 T C -1.565 172.911 174.700 -0.372 0.000 1.030 190 T CA -0.383 61.691 62.100 -0.043 0.000 1.020 190 T CB 1.004 69.843 68.868 -0.049 0.000 1.056 190 T HN 0.581 nan 8.240 nan 0.000 0.480 191 H N 1.764 120.415 119.070 -0.699 0.000 2.924 191 H HA 0.376 4.931 4.556 -0.001 0.000 0.333 191 H C -1.365 173.635 175.328 -0.547 0.000 0.979 191 H CA -0.343 55.208 56.048 -0.828 0.000 1.326 191 H CB 0.626 29.555 29.762 -1.388 0.000 1.600 191 H HN 0.765 nan 8.280 nan 0.000 0.520 192 H N 2.170 121.111 119.070 -0.214 0.000 2.679 192 H HA 0.533 5.089 4.556 -0.000 0.000 0.360 192 H C -0.499 174.768 175.328 -0.103 0.000 1.105 192 H CA -0.888 55.112 56.048 -0.081 0.000 1.196 192 H CB 1.966 31.673 29.762 -0.092 0.000 1.636 192 H HN 0.706 nan 8.280 nan 0.000 0.531 193 A N 2.743 125.623 122.820 0.101 0.000 2.404 193 A HA 0.163 4.483 4.320 -0.001 0.000 0.273 193 A C 1.096 178.672 177.584 -0.013 0.000 1.144 193 A CA -0.284 51.770 52.037 0.027 0.000 0.806 193 A CB 0.400 19.429 19.000 0.048 0.000 1.080 193 A HN 0.648 nan 8.150 nan 0.000 0.509 194 V N 2.876 122.755 119.914 -0.059 0.000 2.488 194 V HA 0.053 4.173 4.120 -0.001 0.000 0.246 194 V C 1.138 177.218 176.094 -0.023 0.000 1.046 194 V CA 2.415 64.682 62.300 -0.055 0.000 1.053 194 V CB -0.134 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 -1.658 114.036 115.700 -0.010 0.000 2.672 195 S HA 0.257 4.727 4.470 -0.001 0.000 0.271 195 S C 0.452 175.092 174.600 0.066 0.000 1.171 195 S CA 0.050 58.279 58.200 0.048 0.000 0.817 195 S CB 1.053 64.329 63.200 0.127 0.000 1.150 195 S HN 0.381 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 -0.001 0.000 0.193 196 D C 1.349 177.739 176.300 0.151 0.000 1.004 196 D CA 2.402 56.462 54.000 0.099 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 -0.886 118.178 119.070 -0.011 0.000 2.672 197 H HA 0.493 5.049 4.556 -0.001 0.000 0.277 197 H C -0.388 174.926 175.328 -0.024 0.000 1.074 197 H CA -0.437 55.604 56.048 -0.011 0.000 1.173 197 H CB -0.089 29.667 29.762 -0.010 0.000 1.558 197 H HN 0.224 nan 8.280 nan 0.000 0.539 198 E N 0.056 120.146 120.200 -0.184 0.000 2.392 198 E HA 0.737 5.087 4.350 -0.001 0.000 0.279 198 E C -1.523 174.968 176.600 -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 32.205 29.700 -0.390 0.000 1.249 198 E HN 0.345 nan 8.360 nan 0.000 0.449 199 A N 0.985 123.659 122.820 -0.245 0.000 2.549 199 A HA 0.649 4.969 4.320 -0.001 0.000 0.297 199 A C -0.928 176.377 177.584 -0.466 0.000 1.061 199 A CA -0.683 51.172 52.037 -0.303 0.000 0.690 199 A CB 1.827 20.653 19.000 -0.290 0.000 1.287 199 A HN 0.385 nan 8.150 nan 0.000 0.402 200 T N 1.615 115.902 114.554 -0.445 0.000 2.817 200 T HA 0.502 4.852 4.350 -0.001 0.000 0.293 200 T C -0.694 173.617 174.700 -0.649 0.000 0.964 200 T CA 0.153 61.973 62.100 -0.466 0.000 1.085 200 T CB 0.573 69.257 68.868 -0.306 0.000 0.921 200 T HN 0.492 nan 8.240 nan 0.000 0.502 201 L N 3.817 124.655 121.223 -0.642 0.000 2.342 201 L HA 0.511 4.851 4.340 -0.001 0.000 0.276 201 L C -0.173 176.548 176.870 -0.248 0.000 0.997 201 L CA -0.414 54.078 54.840 -0.579 0.000 0.838 201 L CB 1.128 42.731 42.059 -0.760 0.000 1.224 201 L HN 0.515 nan 8.230 nan 0.000 0.416 202 R N 4.224 124.666 120.500 -0.097 0.000 2.393 202 R HA 0.482 4.822 4.340 -0.001 0.000 0.315 202 R C -1.374 174.969 176.300 0.072 0.000 0.952 202 R CA -0.467 55.609 56.100 -0.039 0.000 0.842 202 R CB 1.241 31.290 30.300 -0.417 0.000 1.163 202 R HN 0.713 nan 8.270 nan 0.000 0.450 203 c N 6.639 125.307 118.600 0.113 0.000 2.265 203 c HA 0.481 5.051 4.570 -0.001 0.000 0.332 203 c C -0.794 173.214 174.090 -0.136 0.000 1.248 203 c CA -0.627 55.647 56.329 -0.092 0.000 1.727 203 c CB -0.672 41.556 42.510 -0.470 0.000 2.348 203 c HN 0.872 nan 8.230 nan 0.000 0.519 204 W N 4.290 125.490 121.300 -0.167 0.000 2.417 204 W HA 0.594 5.254 4.660 -0.000 0.000 0.317 204 W C 0.044 176.566 176.519 0.005 0.000 1.121 204 W CA -0.392 56.902 57.345 -0.086 0.000 1.208 204 W CB 1.292 30.559 29.460 -0.321 0.000 1.253 204 W HN 0.869 nan 8.180 nan 0.000 0.533 205 A N 4.750 127.833 122.820 0.437 0.000 2.332 205 A HA 0.839 5.158 4.320 -0.001 0.000 0.300 205 A C -1.377 176.559 177.584 0.586 0.000 1.153 205 A CA -0.570 51.671 52.037 0.339 0.000 0.764 205 A CB 0.595 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 1.069 122.582 121.223 0.484 0.000 2.333 206 L HA 0.604 4.944 4.340 -0.001 0.000 0.263 206 L C 0.804 177.861 176.870 0.311 0.000 1.014 206 L CA -0.883 54.192 54.840 0.393 0.000 0.820 206 L CB 2.054 44.265 42.059 0.253 0.000 1.352 206 L HN 0.897 nan 8.230 nan 0.000 0.421 207 S N 1.573 117.360 115.700 0.145 0.000 3.711 207 S HA -0.205 4.264 4.470 -0.001 0.000 0.374 207 S C -0.529 174.175 174.600 0.174 0.000 0.969 207 S CA 0.680 58.932 58.200 0.086 0.000 1.198 207 S CB -1.182 62.066 63.200 0.080 0.000 0.903 207 S HN 0.500 nan 8.310 nan 0.000 0.493 208 F N -0.339 119.670 119.950 0.099 0.000 2.561 208 F HA 0.855 5.382 4.527 0.000 0.000 0.321 208 F C -0.829 175.166 175.800 0.325 0.000 1.065 208 F CA -1.508 56.540 58.000 0.080 0.000 0.934 208 F CB 0.927 39.816 39.000 -0.185 0.000 1.215 208 F HN 0.098 nan 8.300 nan 0.000 0.471 209 Y N 3.376 123.972 120.300 0.494 0.000 2.442 209 Y HA 0.528 5.078 4.550 -0.000 0.000 0.330 209 Y C -2.931 173.311 175.900 0.570 0.000 1.100 209 Y CA -2.324 56.075 58.100 0.499 0.000 1.034 209 Y CB 2.600 41.240 38.460 0.301 0.000 1.285 209 Y HN 0.551 nan 8.280 nan 0.000 0.440 210 P HA 0.186 nan 4.420 nan 0.000 0.279 210 P C -0.209 177.124 177.300 0.056 0.000 1.282 210 P CA 0.150 62.947 63.100 -0.505 0.000 0.788 210 P CB 1.184 32.563 31.700 -0.534 0.000 1.139 211 A N -0.801 121.859 122.820 -0.266 0.000 2.216 211 A HA -0.067 4.253 4.320 -0.001 0.000 0.214 211 A C 1.054 178.640 177.584 0.003 0.000 1.160 211 A CA 0.844 52.728 52.037 -0.254 0.000 0.725 211 A CB -0.904 17.486 19.000 -1.016 0.000 0.784 211 A HN 0.419 nan 8.150 nan 0.000 0.472 212 E N -0.112 120.040 120.200 -0.080 0.000 2.417 212 E HA 0.371 4.721 4.350 -0.001 0.000 0.261 212 E C -0.872 175.703 176.600 -0.041 0.000 1.000 212 E CA 0.461 56.803 56.400 -0.097 0.000 0.919 212 E CB 0.468 30.059 29.700 -0.182 0.000 0.955 212 E HN 0.476 nan 8.360 nan 0.000 0.455 213 I N 1.971 122.521 120.570 -0.033 0.000 2.828 213 I HA 0.143 4.312 4.170 -0.001 0.000 0.295 213 I C -1.270 174.801 176.117 -0.076 0.000 1.459 213 I CA -0.135 61.117 61.300 -0.079 0.000 1.015 213 I CB 2.151 39.976 38.000 -0.292 0.000 1.345 213 I HN 0.219 nan 8.210 nan 0.000 0.449 214 T N 7.186 121.691 114.554 -0.081 0.000 2.792 214 T HA 0.611 4.960 4.350 -0.001 0.000 0.280 214 T C -1.055 173.604 174.700 -0.069 0.000 0.990 214 T CA -0.315 61.748 62.100 -0.061 0.000 0.960 214 T CB 1.306 70.145 68.868 -0.049 0.000 0.939 214 T HN 0.299 nan 8.240 nan 0.000 0.439 215 L N 3.281 124.465 121.223 -0.065 0.000 2.316 215 L HA 0.561 4.901 4.340 -0.001 0.000 0.280 215 L C -0.138 176.694 176.870 -0.063 0.000 1.006 215 L CA 0.036 54.822 54.840 -0.090 0.000 0.836 215 L CB 1.663 43.669 42.059 -0.088 0.000 1.221 215 L HN 0.634 nan 8.230 nan 0.000 0.418 216 T N 3.078 117.599 114.554 -0.055 0.000 2.848 216 T HA 0.428 4.777 4.350 -0.001 0.000 0.285 216 T C -1.160 173.583 174.700 0.071 0.000 0.995 216 T CA -0.228 61.897 62.100 0.042 0.000 0.970 216 T CB 0.688 69.591 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 5.252 4.660 -0.002 0.000 0.335 217 W C 0.406 177.046 176.519 0.202 0.000 1.088 217 W CA -0.525 56.920 57.345 0.167 0.000 1.236 217 W CB 1.168 30.715 29.460 0.145 0.000 1.307 217 W HN 0.416 nan 8.180 nan 0.000 0.567 218 Q N 1.836 121.984 119.800 0.579 0.000 2.421 218 Q HA 0.453 4.793 4.340 -0.001 0.000 0.280 218 Q C -1.057 175.042 176.000 0.164 0.000 1.085 218 Q CA -1.321 54.681 55.803 0.332 0.000 0.807 218 Q CB 3.038 31.974 28.738 0.329 0.000 1.405 218 Q HN 0.392 nan 8.270 nan 0.000 0.419 219 R N 1.587 122.027 120.500 -0.099 0.000 2.409 219 R HA 0.196 4.536 4.340 -0.001 0.000 0.313 219 R C -0.981 175.184 176.300 -0.224 0.000 0.953 219 R CA -0.108 55.700 56.100 -0.486 0.000 0.849 219 R CB 0.584 30.450 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 -0.001 0.000 0.222 220 D C 0.797 177.082 176.300 -0.025 0.000 1.179 220 D CA 2.141 56.099 54.000 -0.071 0.000 0.880 220 D CB -0.948 39.805 40.800 -0.079 0.000 1.115 220 D HN 1.035 nan 8.370 nan 0.000 0.416 221 G N -1.288 107.513 108.800 0.001 0.000 2.238 221 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.217 221 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.217 221 G C 0.040 174.943 174.900 0.006 0.000 0.996 221 G CA 0.128 45.238 45.100 0.017 0.000 0.632 221 G HN 0.354 nan 8.290 nan 0.000 0.503 222 E N 2.657 122.853 120.200 -0.006 0.000 2.360 222 E HA 0.408 4.757 4.350 -0.001 0.000 0.269 222 E C 0.516 177.133 176.600 0.028 0.000 1.022 222 E CA -0.120 56.280 56.400 -0.000 0.000 0.887 222 E CB 0.572 30.264 29.700 -0.014 0.000 0.990 222 E HN 0.601 nan 8.360 nan 0.000 0.426 223 D N 2.159 122.578 120.400 0.031 0.000 2.414 223 D HA -0.073 4.566 4.640 -0.001 0.000 0.242 223 D C -0.061 176.287 176.300 0.081 0.000 1.129 223 D CA -0.277 53.758 54.000 0.057 0.000 0.885 223 D CB 0.994 41.814 40.800 0.034 0.000 1.198 223 D HN 0.167 nan 8.370 nan 0.000 0.437 224 Q N 0.768 120.647 119.800 0.133 0.000 2.182 224 Q HA 0.130 4.470 4.340 -0.001 0.000 0.270 224 Q C 0.738 176.809 176.000 0.118 0.000 0.861 224 Q CA -0.137 55.750 55.803 0.140 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 -0.844 113.762 114.554 0.087 0.000 2.833 225 T HA -0.178 4.172 4.350 -0.001 0.000 0.269 225 T C 1.313 176.043 174.700 0.049 0.000 1.054 225 T CA 1.237 63.378 62.100 0.067 0.000 1.135 225 T CB 0.065 68.959 68.868 0.044 0.000 0.869 225 T HN 0.408 nan 8.240 nan 0.000 0.466 226 Q N 0.356 120.181 119.800 0.040 0.000 2.435 226 Q HA -0.009 4.330 4.340 -0.001 0.000 0.207 226 Q C 0.950 176.966 176.000 0.026 0.000 0.956 226 Q CA 0.690 56.510 55.803 0.027 0.000 0.917 226 Q CB 0.266 29.016 28.738 0.020 0.000 0.997 226 Q HN 0.570 nan 8.270 nan 0.000 0.497 227 D N -0.338 120.084 120.400 0.037 0.000 2.503 227 D HA 0.075 4.714 4.640 -0.001 0.000 0.218 227 D C -0.393 175.916 176.300 0.016 0.000 1.183 227 D CA 0.173 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 1.234 115.824 114.554 0.060 0.000 2.806 228 T HA 0.152 4.502 4.350 -0.001 0.000 0.290 228 T C 0.123 174.872 174.700 0.083 0.000 0.966 228 T CA -0.318 61.842 62.100 0.100 0.000 1.060 228 T CB 2.380 71.371 68.868 0.204 0.000 0.927 228 T HN -0.023 nan 8.240 nan 0.000 0.485 229 E N 3.317 123.580 120.200 0.104 0.000 2.229 229 E HA 0.365 4.715 4.350 -0.001 0.000 0.283 229 E C -1.108 175.542 176.600 0.084 0.000 1.030 229 E CA -0.463 55.997 56.400 0.100 0.000 0.836 229 E CB 0.588 30.394 29.700 0.177 0.000 1.068 229 E HN 0.477 nan 8.360 nan 0.000 0.401 230 L N 6.319 127.498 121.223 -0.074 0.000 2.349 230 L HA 0.354 4.694 4.340 -0.001 0.000 0.278 230 L C -0.382 176.263 176.870 -0.375 0.000 0.996 230 L CA -0.952 53.788 54.840 -0.167 0.000 0.825 230 L CB 1.675 43.683 42.059 -0.085 0.000 1.243 230 L HN 0.490 nan 8.230 nan 0.000 0.412 231 V N 0.927 120.423 119.914 -0.697 0.000 2.997 231 V HA 0.460 4.580 4.120 -0.001 0.000 0.311 231 V C 0.153 176.021 176.094 -0.377 0.000 1.066 231 V CA -0.811 61.094 62.300 -0.657 0.000 1.039 231 V CB 1.616 32.840 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 -0.001 0.000 0.264 232 E C -0.382 176.152 176.600 -0.111 0.000 1.050 232 E CA -0.361 55.949 56.400 -0.151 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 4.977 119.502 114.554 -0.049 0.000 2.799 233 T HA 0.136 4.485 4.350 -0.001 0.000 0.296 233 T C 0.061 174.799 174.700 0.063 0.000 0.947 233 T CA -0.155 61.966 62.100 0.035 0.000 1.141 233 T CB 0.094 68.991 68.868 0.047 0.000 0.891 233 T HN 0.382 nan 8.240 nan 0.000 0.533 234 R N 3.917 124.486 120.500 0.115 0.000 2.720 234 R HA 0.622 4.961 4.340 -0.001 0.000 0.272 234 R C -3.012 173.431 176.300 0.238 0.000 0.991 234 R CA -2.462 53.719 56.100 0.135 0.000 1.010 234 R CB 0.778 31.121 30.300 0.072 0.000 1.141 234 R HN 0.261 nan 8.270 nan 0.000 0.494 235 P HA 0.104 nan 4.420 nan 0.000 0.285 235 P C -0.303 176.916 177.300 -0.135 0.000 1.259 235 P CA -0.242 62.798 63.100 -0.099 0.000 0.794 235 P CB 1.755 33.430 31.700 -0.042 0.000 0.940 236 A N 2.964 125.646 122.820 -0.231 0.000 2.123 236 A HA 0.331 4.651 4.320 -0.001 0.000 0.214 236 A C 1.625 179.141 177.584 -0.113 0.000 1.152 236 A CA 1.099 53.060 52.037 -0.126 0.000 0.728 236 A CB -1.173 17.749 19.000 -0.131 0.000 0.814 236 A HN 0.698 nan 8.150 nan 0.000 0.464 237 G N 0.100 108.807 108.800 -0.154 0.000 2.176 237 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.232 237 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.232 237 G C 0.171 175.002 174.900 -0.115 0.000 0.986 237 G CA 0.719 45.751 45.100 -0.113 0.000 0.643 237 G HN 0.843 nan 8.290 nan 0.000 0.522 238 D N -0.698 119.618 120.400 -0.140 0.000 2.501 238 D HA 0.449 5.089 4.640 -0.001 0.000 0.224 238 D C 1.535 177.755 176.300 -0.134 0.000 1.202 238 D CA 0.240 54.173 54.000 -0.112 0.000 0.829 238 D CB -0.269 40.479 40.800 -0.087 0.000 1.023 238 D HN 1.513 nan 8.370 nan 0.000 0.499 239 G N 0.170 108.854 108.800 -0.194 0.000 2.141 239 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.242 239 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.242 239 G C 0.366 175.118 174.900 -0.247 0.000 0.982 239 G CA 0.471 45.455 45.100 -0.194 0.000 0.662 239 G HN 0.874 nan 8.290 nan 0.000 0.527 240 T N -2.095 112.235 114.554 -0.374 0.000 2.926 240 T HA 0.833 5.183 4.350 -0.001 0.000 0.289 240 T C -0.216 173.983 174.700 -0.836 0.000 1.054 240 T CA -0.971 60.908 62.100 -0.368 0.000 1.015 240 T CB 2.391 71.175 68.868 -0.139 0.000 1.167 240 T HN 0.372 nan 8.240 nan 0.000 0.526 241 F N -0.015 119.669 119.950 -0.443 0.000 2.572 241 F HA 0.676 5.203 4.527 -0.000 0.000 0.342 241 F C 0.638 175.966 175.800 -0.786 0.000 1.064 241 F CA -0.917 56.719 58.000 -0.606 0.000 1.008 241 F CB 1.977 40.559 39.000 -0.696 0.000 1.303 241 F HN 0.577 nan 8.300 nan 0.000 0.492 242 Q N 0.580 120.264 119.800 -0.193 0.000 2.456 242 Q HA 0.634 4.973 4.340 -0.001 0.000 0.283 242 Q C -1.453 174.744 176.000 0.328 0.000 1.084 242 Q CA -1.292 54.592 55.803 0.135 0.000 0.801 242 Q CB 3.711 32.593 28.738 0.240 0.000 1.434 242 Q HN 0.513 nan 8.270 nan 0.000 0.419 243 K N 1.109 121.795 120.400 0.478 0.000 2.587 243 K HA 0.480 4.800 4.320 -0.001 0.000 0.276 243 K C -2.083 174.628 176.600 0.184 0.000 0.956 243 K CA -0.602 55.835 56.287 0.250 0.000 0.857 243 K CB 1.840 34.519 32.500 0.298 0.000 1.431 243 K HN 0.746 nan 8.250 nan 0.000 0.420 244 W N 0.894 122.084 121.300 -0.183 0.000 3.167 244 W HA 0.790 5.449 4.660 -0.001 0.000 0.324 244 W C -1.958 174.418 176.519 -0.240 0.000 1.230 244 W CA -1.043 56.065 57.345 -0.394 0.000 1.184 244 W CB 1.211 30.057 29.460 -1.022 0.000 1.414 244 W HN 0.679 nan 8.180 nan 0.000 0.551 245 A N 1.600 124.577 122.820 0.262 0.000 2.355 245 A HA 0.915 5.235 4.320 -0.001 0.000 0.317 245 A C -1.146 176.794 177.584 0.592 0.000 1.094 245 A CA -0.488 51.752 52.037 0.339 0.000 0.764 245 A CB 1.323 20.406 19.000 0.139 0.000 1.230 245 A HN 1.304 nan 8.150 nan 0.000 0.448 246 A N 1.202 124.330 122.820 0.512 0.000 2.454 246 A HA 0.878 5.198 4.320 -0.001 0.000 0.302 246 A C -0.498 177.011 177.584 -0.125 0.000 1.079 246 A CA -0.156 51.998 52.037 0.194 0.000 0.731 246 A CB 1.504 20.511 19.000 0.011 0.000 1.299 246 A HN 2.223 nan 8.150 nan 0.000 0.413 247 V N -1.402 118.189 119.914 -0.539 0.000 3.114 247 V HA 0.836 4.955 4.120 -0.001 0.000 0.308 247 V C -0.866 174.858 176.094 -0.617 0.000 1.168 247 V CA -0.848 61.076 62.300 -0.628 0.000 1.015 247 V CB 1.441 32.674 31.823 -0.983 0.000 1.050 247 V HN 0.747 nan 8.190 nan 0.000 0.433 248 V N 2.780 122.405 119.914 -0.481 0.000 2.347 248 V HA 0.479 4.598 4.120 -0.001 0.000 0.280 248 V C 0.005 175.808 176.094 -0.486 0.000 1.021 248 V CA -0.409 61.633 62.300 -0.430 0.000 0.847 248 V CB 1.479 33.133 31.823 -0.280 0.000 0.990 248 V HN 0.759 nan 8.190 nan 0.000 0.444 249 V N 8.167 127.741 119.914 -0.566 0.000 2.481 249 V HA 0.344 4.463 4.120 -0.001 0.000 0.286 249 V C -2.233 173.701 176.094 -0.267 0.000 1.042 249 V CA -2.093 59.893 62.300 -0.522 0.000 0.928 249 V CB 1.832 33.280 31.823 -0.624 0.000 0.986 249 V HN 0.725 nan 8.190 nan 0.000 0.462 250 P HA 0.136 nan 4.420 nan 0.000 0.267 250 P C -0.238 177.042 177.300 -0.034 0.000 1.209 250 P CA 0.107 63.158 63.100 -0.081 0.000 0.763 250 P CB 0.361 32.051 31.700 -0.015 0.000 0.816 251 S N 2.528 118.212 115.700 -0.026 0.000 2.558 251 S HA 0.313 4.783 4.470 -0.001 0.000 0.288 251 S C 1.654 176.287 174.600 0.055 0.000 1.318 251 S CA 1.092 59.306 58.200 0.023 0.000 1.056 251 S CB -0.239 62.981 63.200 0.034 0.000 0.853 251 S HN 0.897 nan 8.310 nan 0.000 0.505 252 G N 2.350 111.199 108.800 0.082 0.000 2.317 252 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.227 252 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.227 252 G C 0.578 175.545 174.900 0.112 0.000 1.042 252 G CA 0.238 45.392 45.100 0.090 0.000 0.623 252 G HN 0.638 nan 8.290 nan 0.000 0.509 253 Q N 0.472 120.343 119.800 0.118 0.000 2.415 253 Q HA 0.220 4.560 4.340 -0.001 0.000 0.206 253 Q C 1.862 178.024 176.000 0.269 0.000 0.946 253 Q CA 0.677 56.586 55.803 0.176 0.000 0.951 253 Q CB 0.057 28.918 28.738 0.205 0.000 1.026 253 Q HN 0.643 nan 8.270 nan 0.000 0.510 254 E N 1.178 121.515 120.200 0.228 0.000 2.118 254 E HA -0.234 4.116 4.350 -0.001 0.000 0.195 254 E C 1.918 178.722 176.600 0.339 0.000 0.992 254 E CA 1.192 57.765 56.400 0.289 0.000 0.804 254 E CB -0.053 29.877 29.700 0.384 0.000 0.741 254 E HN 0.388 nan 8.360 nan 0.000 0.458 255 Q N 0.677 120.627 119.800 0.250 0.000 2.439 255 Q HA -0.118 4.221 4.340 -0.001 0.000 0.211 255 Q C 1.457 177.554 176.000 0.161 0.000 0.978 255 Q CA 1.106 57.024 55.803 0.191 0.000 0.897 255 Q CB -0.202 28.611 28.738 0.124 0.000 0.956 255 Q HN 0.309 nan 8.270 nan 0.000 0.483 256 R N -0.527 120.067 120.500 0.156 0.000 2.153 256 R HA 0.064 4.403 4.340 -0.001 0.000 0.218 256 R C 0.072 176.307 176.300 -0.109 0.000 1.072 256 R CA 0.455 56.539 56.100 -0.026 0.000 0.990 256 R CB 0.071 30.258 30.300 -0.189 0.000 0.889 256 R HN 0.219 nan 8.270 nan 0.000 0.452 257 Y N 0.711 121.083 120.300 0.120 0.000 2.323 257 Y HA 0.197 4.747 4.550 0.001 0.000 0.331 257 Y C 0.515 176.619 175.900 0.340 0.000 1.092 257 Y CA -0.583 57.637 58.100 0.199 0.000 1.150 257 Y CB 1.707 40.181 38.460 0.024 0.000 1.200 257 Y HN -0.109 nan 8.280 nan 0.000 0.472 258 T N -0.279 114.563 114.554 0.480 0.000 2.881 258 T HA 0.442 4.792 4.350 -0.001 0.000 0.290 258 T C -0.729 173.921 174.700 -0.083 0.000 1.000 258 T CA -0.846 61.355 62.100 0.170 0.000 0.978 258 T CB 0.848 69.695 68.868 -0.036 0.000 0.997 258 T HN 0.791 nan 8.240 nan 0.000 0.443 259 c N 3.934 122.220 118.600 -0.524 0.000 2.459 259 c HA 0.651 5.221 4.570 -0.001 0.000 0.374 259 c C -0.502 173.133 174.090 -0.758 0.000 1.241 259 c CA -0.136 55.655 56.329 -0.896 0.000 2.352 259 c CB -0.436 41.372 42.510 -1.169 0.000 2.490 259 c HN 1.005 nan 8.230 nan 0.000 0.583 260 H N 3.007 121.926 119.070 -0.252 0.000 2.782 260 H HA 0.503 5.059 4.556 0.000 0.000 0.347 260 H C -1.152 174.089 175.328 -0.145 0.000 1.038 260 H CA -0.271 55.695 56.048 -0.138 0.000 1.255 260 H CB 1.755 31.471 29.762 -0.076 0.000 1.623 260 H HN 0.490 nan 8.280 nan 0.000 0.525 261 V N 3.886 123.789 119.914 -0.019 0.000 2.487 261 V HA 0.289 4.408 4.120 -0.001 0.000 0.298 261 V C -0.404 175.673 176.094 -0.029 0.000 1.028 261 V CA -0.735 61.529 62.300 -0.061 0.000 0.860 261 V CB 2.137 33.903 31.823 -0.096 0.000 0.991 261 V HN 0.688 nan 8.190 nan 0.000 0.427 262 Q N 3.288 123.065 119.800 -0.037 0.000 2.321 262 Q HA 0.678 5.018 4.340 -0.001 0.000 0.270 262 Q C -1.346 174.652 176.000 -0.004 0.000 1.032 262 Q CA -0.696 55.096 55.803 -0.018 0.000 0.784 262 Q CB 2.893 31.613 28.738 -0.031 0.000 1.264 262 Q HN 0.887 nan 8.270 nan 0.000 0.448 263 H N 0.034 119.043 119.070 -0.102 0.000 3.038 263 H HA 0.082 4.638 4.556 -0.001 0.000 0.362 263 H C 0.154 175.451 175.328 -0.050 0.000 1.167 263 H CA -0.347 55.635 56.048 -0.111 0.000 1.197 263 H CB 1.811 31.467 29.762 -0.176 0.000 1.840 263 H HN 0.751 nan 8.280 nan 0.000 0.540 264 E N 2.364 122.367 120.200 -0.329 0.000 2.187 264 E HA -0.160 4.189 4.350 -0.001 0.000 0.199 264 E C 1.392 178.018 176.600 0.043 0.000 1.004 264 E CA 1.625 57.939 56.400 -0.144 0.000 0.813 264 E CB -0.259 29.304 29.700 -0.228 0.000 0.736 264 E HN 0.774 nan 8.360 nan 0.000 0.468 265 G N -0.108 108.835 108.800 0.237 0.000 3.181 265 G HA2 0.117 4.076 3.960 -0.001 0.000 0.219 265 G HA3 0.117 4.076 3.960 -0.001 0.000 0.219 265 G C 0.146 175.140 174.900 0.155 0.000 1.182 265 G CA -0.284 44.955 45.100 0.232 0.000 0.791 265 G HN 0.048 nan 8.290 nan 0.000 0.537 266 L N 0.584 121.877 121.223 0.118 0.000 2.294 266 L HA 0.301 4.640 4.340 -0.001 0.000 0.283 266 L C -1.275 175.622 176.870 0.046 0.000 1.015 266 L CA -1.846 53.035 54.840 0.069 0.000 0.831 266 L CB 2.432 44.524 42.059 0.054 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 -0.885 176.427 177.300 0.020 0.000 1.154 267 P CA 1.504 64.620 63.100 0.028 0.000 0.872 267 P CB 0.138 31.853 31.700 0.026 0.000 0.790 268 K N -2.717 117.695 120.400 0.020 0.000 2.523 268 K HA 0.499 4.819 4.320 -0.001 0.000 0.257 268 K C -3.026 173.585 176.600 0.019 0.000 0.932 268 K CA -2.350 53.947 56.287 0.016 0.000 0.812 268 K CB 0.301 32.810 32.500 0.015 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 -0.704 176.616 177.300 0.032 0.000 1.223 269 P CA -0.420 62.694 63.100 0.022 0.000 0.784 269 P CB 0.668 32.380 31.700 0.020 0.000 0.923 270 L N 1.295 122.531 121.223 0.022 0.000 2.357 270 L HA 0.395 4.735 4.340 -0.001 0.000 0.273 270 L C 0.666 177.541 176.870 0.009 0.000 1.080 270 L CA -0.153 54.692 54.840 0.008 0.000 0.803 270 L CB 0.998 43.045 42.059 -0.020 0.000 1.174 270 L HN 0.348 nan 8.230 nan 0.000 0.443 271 T N 3.869 118.409 114.554 -0.023 0.000 2.847 271 T HA 0.618 4.968 4.350 -0.001 0.000 0.291 271 T C -0.384 174.235 174.700 -0.135 0.000 0.998 271 T CA -0.452 61.568 62.100 -0.134 0.000 0.967 271 T CB 0.892 69.759 68.868 -0.001 0.000 0.954 271 T HN 0.257 nan 8.240 nan 0.000 0.441 272 L N 2.562 123.664 121.223 -0.202 0.000 2.323 272 L HA 0.794 5.134 4.340 -0.001 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 2.247 44.254 42.059 -0.086 0.000 1.334 272 L HN 0.406 nan 8.230 nan 0.000 0.427 273 R N 0.279 120.831 120.500 0.088 0.000 2.764 273 R HA 0.307 4.646 4.340 -0.001 0.000 0.270 273 R C -1.882 174.580 176.300 0.270 0.000 1.014 273 R CA -0.709 55.516 56.100 0.208 0.000 0.904 273 R CB 2.344 32.731 30.300 0.144 0.000 1.236 273 R HN 0.724 nan 8.270 nan 0.000 0.466 274 W N 5.149 126.557 121.300 0.179 0.000 2.342 274 W HA 0.237 4.896 4.660 -0.001 0.000 0.310 274 W C -0.958 175.625 176.519 0.107 0.000 1.128 274 W CA 0.226 57.663 57.345 0.154 0.000 1.322 274 W CB 0.517 30.098 29.460 0.202 0.000 1.251 274 W HN 0.763 nan 8.180 nan 0.000 0.439 275 E N 0.000 119.950 120.200 -0.417 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.218 56.400 -0.302 0.000 0.976 275 E CB 0.000 29.647 29.700 -0.089 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440