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 3mgt_1_J 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.838 174.900 -0.103 0.000 0.946 1 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 2 S N -0.670 114.922 115.700 -0.179 0.000 2.624 2 S HA 0.753 5.223 4.470 -0.001 0.000 0.263 2 S C -0.356 173.979 174.600 -0.441 0.000 1.287 2 S CA -0.261 57.846 58.200 -0.156 0.000 0.990 2 S CB 1.126 64.276 63.200 -0.083 0.000 0.950 2 S HN 0.763 nan 8.310 nan 0.000 0.561 3 H N -0.599 118.451 119.070 -0.033 0.000 3.008 3 H HA 0.650 5.206 4.556 -0.001 0.000 0.354 3 H C -0.830 174.472 175.328 -0.044 0.000 1.252 3 H CA -0.527 55.479 56.048 -0.070 0.000 1.117 3 H CB 1.974 31.619 29.762 -0.194 0.000 1.857 3 H HN 0.912 nan 8.280 nan 0.000 0.547 4 S N 0.935 116.708 115.700 0.122 0.000 2.588 4 S HA 0.663 5.132 4.470 -0.001 0.000 0.275 4 S C -0.732 173.939 174.600 0.118 0.000 1.130 4 S CA -0.948 57.314 58.200 0.104 0.000 0.855 4 S CB 2.861 66.109 63.200 0.079 0.000 1.116 4 S HN 0.601 nan 8.310 nan 0.000 0.472 5 M N 2.130 121.812 119.600 0.137 0.000 2.327 5 M HA 0.615 5.095 4.480 -0.001 0.000 0.298 5 M C -1.671 174.690 176.300 0.102 0.000 1.065 5 M CA -0.382 55.009 55.300 0.151 0.000 0.916 5 M CB 1.599 34.328 32.600 0.215 0.000 1.630 5 M HN 0.791 nan 8.290 nan 0.000 0.442 6 R N 3.643 124.125 120.500 -0.030 0.000 2.628 6 R HA 0.460 4.800 4.340 -0.001 0.000 0.288 6 R C -2.071 173.902 176.300 -0.546 0.000 0.980 6 R CA -0.612 55.311 56.100 -0.294 0.000 0.891 6 R CB 1.889 31.876 30.300 -0.521 0.000 1.188 6 R HN 0.704 nan 8.270 nan 0.000 0.450 7 Y N 1.381 121.343 120.300 -0.565 0.000 2.377 7 Y HA 0.479 5.029 4.550 -0.001 0.000 0.339 7 Y C -0.298 174.937 175.900 -1.108 0.000 1.011 7 Y CA -0.578 57.060 58.100 -0.770 0.000 1.093 7 Y CB 1.505 39.496 38.460 -0.782 0.000 1.201 7 Y HN 0.367 nan 8.280 nan 0.000 0.455 8 F N 3.510 123.122 119.950 -0.563 0.000 2.482 8 F HA 0.569 5.095 4.527 -0.001 0.000 0.331 8 F C -1.119 174.264 175.800 -0.695 0.000 1.115 8 F CA -1.169 56.564 58.000 -0.444 0.000 0.955 8 F CB 1.007 39.885 39.000 -0.203 0.000 1.136 8 F HN 0.210 nan 8.300 nan 0.000 0.452 9 F N 0.837 120.846 119.950 0.098 0.000 2.493 9 F HA 0.578 5.104 4.527 -0.001 0.000 0.329 9 F C -0.084 175.699 175.800 -0.028 0.000 1.126 9 F CA -0.869 57.095 58.000 -0.060 0.000 0.937 9 F CB 2.213 41.225 39.000 0.020 0.000 1.146 9 F HN 0.217 nan 8.300 nan 0.000 0.442 10 T N 1.524 116.074 114.554 -0.007 0.000 2.809 10 T HA 0.378 4.727 4.350 -0.001 0.000 0.284 10 T C -0.650 174.108 174.700 0.098 0.000 0.992 10 T CA -0.702 61.436 62.100 0.065 0.000 0.957 10 T CB 1.463 70.338 68.868 0.012 0.000 0.942 10 T HN 0.503 nan 8.240 nan 0.000 0.439 11 S N 2.792 118.653 115.700 0.270 0.000 2.456 11 S HA 0.658 5.128 4.470 -0.001 0.000 0.316 11 S C -0.636 174.117 174.600 0.256 0.000 1.089 11 S CA -0.550 57.859 58.200 0.347 0.000 1.101 11 S CB 0.411 63.920 63.200 0.515 0.000 0.995 11 S HN 0.489 nan 8.310 nan 0.000 0.468 12 V N 5.265 125.300 119.914 0.201 0.000 2.409 12 V HA 0.429 4.548 4.120 -0.001 0.000 0.290 12 V C 0.228 176.407 176.094 0.141 0.000 1.017 12 V CA -0.908 61.481 62.300 0.149 0.000 0.841 12 V CB 1.427 33.306 31.823 0.092 0.000 1.003 12 V HN 0.980 nan 8.190 nan 0.000 0.426 13 S N 5.291 121.083 115.700 0.153 0.000 2.564 13 S HA 0.447 4.917 4.470 -0.001 0.000 0.278 13 S C 0.098 174.755 174.600 0.096 0.000 1.333 13 S CA -0.475 57.807 58.200 0.136 0.000 1.048 13 S CB 0.584 63.886 63.200 0.170 0.000 0.900 13 S HN 0.712 nan 8.310 nan 0.000 0.505 14 R N 2.117 122.665 120.500 0.080 0.000 2.748 14 R HA 0.296 4.636 4.340 -0.001 0.000 0.283 14 R C -2.918 173.411 176.300 0.050 0.000 1.507 14 R CA -1.758 54.376 56.100 0.055 0.000 1.666 14 R CB 0.743 31.072 30.300 0.048 0.000 1.237 14 R HN 0.484 nan 8.270 nan 0.000 0.633 15 P HA -0.077 nan 4.420 nan 0.000 0.260 15 P C 0.927 178.247 177.300 0.034 0.000 1.172 15 P CA 1.267 64.396 63.100 0.049 0.000 0.760 15 P CB 0.690 32.423 31.700 0.055 0.000 0.773 16 G N 3.486 112.304 108.800 0.030 0.000 2.212 16 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.266 16 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.266 16 G C 0.900 175.812 174.900 0.020 0.000 0.978 16 G CA -0.020 45.094 45.100 0.023 0.000 0.632 16 G HN 0.575 nan 8.290 nan 0.000 0.537 17 R N 0.250 120.764 120.500 0.024 0.000 2.546 17 R HA 0.468 4.807 4.340 -0.001 0.000 0.320 17 R C 1.368 177.683 176.300 0.025 0.000 1.021 17 R CA 0.622 56.735 56.100 0.021 0.000 1.088 17 R CB 0.456 30.768 30.300 0.020 0.000 1.278 17 R HN 1.358 nan 8.270 nan 0.000 0.557 18 G N 1.456 110.273 108.800 0.028 0.000 2.545 18 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.216 18 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.216 18 G C -0.769 174.155 174.900 0.040 0.000 1.314 18 G CA -0.799 44.319 45.100 0.030 0.000 0.906 18 G HN 0.214 nan 8.290 nan 0.000 0.563 19 E N 2.009 122.234 120.200 0.042 0.000 2.534 19 E HA 0.363 4.713 4.350 -0.001 0.000 0.264 19 E C -1.776 174.867 176.600 0.072 0.000 0.981 19 E CA -0.393 56.041 56.400 0.056 0.000 0.948 19 E CB 0.189 29.924 29.700 0.058 0.000 0.934 19 E HN 0.373 nan 8.360 nan 0.000 0.459 20 P HA 0.089 nan 4.420 nan 0.000 0.271 20 P C -0.687 176.701 177.300 0.147 0.000 1.216 20 P CA -0.254 62.917 63.100 0.118 0.000 0.776 20 P CB 0.552 32.335 31.700 0.139 0.000 0.881 21 R N 2.719 123.304 120.500 0.141 0.000 2.491 21 R HA 0.410 4.750 4.340 -0.001 0.000 0.283 21 R C -1.321 175.127 176.300 0.247 0.000 1.072 21 R CA 0.146 56.335 56.100 0.149 0.000 1.048 21 R CB -0.583 29.769 30.300 0.087 0.000 0.983 21 R HN 0.409 nan 8.270 nan 0.000 0.450 22 F N 6.357 126.363 119.950 0.093 0.000 2.562 22 F HA 0.528 5.054 4.527 -0.001 0.000 0.319 22 F C -1.454 174.434 175.800 0.146 0.000 1.154 22 F CA -0.998 57.076 58.000 0.124 0.000 0.931 22 F CB 1.133 40.230 39.000 0.161 0.000 1.198 22 F HN 0.292 nan 8.300 nan 0.000 0.444 23 I N 5.375 125.636 120.570 -0.515 0.000 2.509 23 I HA 0.688 4.857 4.170 -0.001 0.000 0.293 23 I C -0.622 175.143 176.117 -0.588 0.000 1.020 23 I CA -0.812 60.245 61.300 -0.406 0.000 1.088 23 I CB 1.391 39.273 38.000 -0.196 0.000 1.267 23 I HN 0.760 nan 8.210 nan 0.000 0.430 24 A N 6.269 128.884 122.820 -0.343 0.000 2.356 24 A HA 0.848 5.167 4.320 -0.001 0.000 0.310 24 A C -0.769 176.713 177.584 -0.171 0.000 1.075 24 A CA -0.544 51.322 52.037 -0.285 0.000 0.746 24 A CB 1.938 20.916 19.000 -0.037 0.000 1.221 24 A HN 0.630 nan 8.150 nan 0.000 0.443 25 V N -0.378 119.412 119.914 -0.208 0.000 2.841 25 V HA 0.992 5.111 4.120 -0.001 0.000 0.310 25 V C -0.017 175.990 176.094 -0.145 0.000 1.090 25 V CA -0.089 62.136 62.300 -0.125 0.000 0.930 25 V CB 1.540 33.363 31.823 -0.001 0.000 1.014 25 V HN 1.540 nan 8.190 nan 0.000 0.425 26 G N 2.151 110.729 108.800 -0.369 0.000 2.513 26 G HA2 0.702 4.662 3.960 -0.001 0.000 0.317 26 G HA3 0.702 4.662 3.960 -0.001 0.000 0.317 26 G C -1.962 172.746 174.900 -0.319 0.000 1.277 26 G CA -0.642 44.079 45.100 -0.632 0.000 0.955 26 G HN 0.692 nan 8.290 nan 0.000 0.484 27 Y N 0.465 120.778 120.300 0.022 0.000 2.485 27 Y HA 0.534 5.084 4.550 -0.001 0.000 0.345 27 Y C -0.051 176.038 175.900 0.315 0.000 0.998 27 Y CA -0.771 57.501 58.100 0.287 0.000 1.059 27 Y CB 2.893 41.501 38.460 0.248 0.000 1.234 27 Y HN 0.357 nan 8.280 nan 0.000 0.461 28 V N 4.375 124.558 119.914 0.448 0.000 2.384 28 V HA 0.264 4.383 4.120 -0.001 0.000 0.287 28 V C -0.217 176.065 176.094 0.312 0.000 1.020 28 V CA -0.727 61.722 62.300 0.248 0.000 0.850 28 V CB 0.856 32.711 31.823 0.053 0.000 0.987 28 V HN 0.976 nan 8.190 nan 0.000 0.436 29 D N 3.454 124.005 120.400 0.252 0.000 3.740 29 D HA -0.245 4.394 4.640 -0.001 0.000 0.147 29 D C 0.546 177.029 176.300 0.304 0.000 0.885 29 D CA 1.919 56.056 54.000 0.229 0.000 1.051 29 D CB -0.303 40.644 40.800 0.245 0.000 0.480 29 D HN 0.713 nan 8.370 nan 0.000 0.469 30 D N 0.681 121.300 120.400 0.366 0.000 2.427 30 D HA 0.155 4.794 4.640 -0.001 0.000 0.224 30 D C -0.290 176.463 176.300 0.756 0.000 1.157 30 D CA 0.387 54.676 54.000 0.483 0.000 0.828 30 D CB 0.244 41.201 40.800 0.261 0.000 0.974 30 D HN 0.056 nan 8.370 nan 0.000 0.498 31 T N 0.934 115.887 114.554 0.664 0.000 2.815 31 T HA 0.160 4.510 4.350 -0.001 0.000 0.289 31 T C -0.005 174.870 174.700 0.293 0.000 1.000 31 T CA -0.573 61.815 62.100 0.479 0.000 0.958 31 T CB 2.457 71.579 68.868 0.422 0.000 0.944 31 T HN -0.035 nan 8.240 nan 0.000 0.442 32 Q N 2.488 122.206 119.800 -0.137 0.000 2.352 32 Q HA 0.276 4.615 4.340 -0.001 0.000 0.260 32 Q C -0.186 175.731 176.000 -0.137 0.000 0.976 32 Q CA -0.010 55.413 55.803 -0.634 0.000 0.881 32 Q CB 0.351 28.560 28.738 -0.881 0.000 1.235 32 Q HN 0.820 nan 8.270 nan 0.000 0.419 33 F N 1.981 121.730 119.950 -0.335 0.000 2.856 33 F HA 0.288 4.814 4.527 -0.001 0.000 0.338 33 F C -0.534 175.130 175.800 -0.226 0.000 1.005 33 F CA -0.325 57.462 58.000 -0.355 0.000 1.155 33 F CB 0.219 38.929 39.000 -0.482 0.000 1.010 33 F HN 0.195 nan 8.300 nan 0.000 0.587 34 V N 0.776 120.197 119.914 -0.821 0.000 3.078 34 V HA 0.913 5.033 4.120 -0.001 0.000 0.311 34 V C -0.864 175.053 176.094 -0.294 0.000 1.138 34 V CA -1.132 60.906 62.300 -0.437 0.000 1.007 34 V CB 1.928 33.498 31.823 -0.422 0.000 1.045 34 V HN 0.616 nan 8.190 nan 0.000 0.432 35 R N 1.645 122.077 120.500 -0.114 0.000 2.680 35 R HA 0.832 5.171 4.340 -0.001 0.000 0.269 35 R C -2.107 174.238 176.300 0.076 0.000 1.026 35 R CA -0.630 55.430 56.100 -0.066 0.000 0.889 35 R CB 1.884 32.117 30.300 -0.112 0.000 1.241 35 R HN 0.951 nan 8.270 nan 0.000 0.463 36 F N 1.404 121.310 119.950 -0.075 0.000 2.581 36 F HA 0.514 5.040 4.527 -0.001 0.000 0.311 36 F C -1.780 173.996 175.800 -0.039 0.000 1.113 36 F CA -0.608 57.381 58.000 -0.018 0.000 0.935 36 F CB 2.487 41.529 39.000 0.070 0.000 1.232 36 F HN 0.763 nan 8.300 nan 0.000 0.445 37 D N 2.470 122.382 120.400 -0.813 0.000 2.696 37 D HA 0.211 4.850 4.640 -0.001 0.000 0.251 37 D C 0.394 176.269 176.300 -0.708 0.000 1.188 37 D CA -0.096 53.587 54.000 -0.527 0.000 0.876 37 D CB 2.095 42.715 40.800 -0.301 0.000 1.334 37 D HN 0.499 nan 8.370 nan 0.000 0.540 38 S N 2.398 117.934 115.700 -0.273 0.000 2.469 38 S HA -0.139 4.330 4.470 -0.001 0.000 0.238 38 S C 0.835 175.391 174.600 -0.074 0.000 0.998 38 S CA 0.786 58.961 58.200 -0.042 0.000 0.957 38 S CB 0.069 63.431 63.200 0.270 0.000 0.764 38 S HN 0.410 nan 8.310 nan 0.000 0.514 39 D N 1.613 121.949 120.400 -0.107 0.000 2.360 39 D HA 0.462 5.101 4.640 -0.001 0.000 0.210 39 D C 0.816 177.054 176.300 -0.103 0.000 1.047 39 D CA 0.420 54.376 54.000 -0.072 0.000 0.854 39 D CB 0.270 41.041 40.800 -0.047 0.000 0.936 39 D HN 0.572 nan 8.370 nan 0.000 0.514 40 A N 0.340 123.056 122.820 -0.173 0.000 2.313 40 A HA 0.575 4.894 4.320 -0.001 0.000 0.261 40 A C 1.515 179.025 177.584 -0.124 0.000 1.090 40 A CA 0.290 52.231 52.037 -0.160 0.000 0.807 40 A CB 0.608 19.478 19.000 -0.216 0.000 1.055 40 A HN 0.117 nan 8.150 nan 0.000 0.492 41 A N 0.335 123.099 122.820 -0.094 0.000 1.929 41 A HA 0.006 4.325 4.320 -0.001 0.000 0.216 41 A C 2.421 179.972 177.584 -0.055 0.000 1.176 41 A CA 2.077 54.076 52.037 -0.063 0.000 0.628 41 A CB -1.181 17.788 19.000 -0.052 0.000 0.816 41 A HN 1.634 nan 8.150 nan 0.000 0.444 42 S N -1.497 114.160 115.700 -0.073 0.000 2.370 42 S HA -0.224 4.245 4.470 -0.001 0.000 0.226 42 S C 0.923 175.524 174.600 0.001 0.000 1.033 42 S CA 1.378 59.550 58.200 -0.047 0.000 1.011 42 S CB -0.394 62.764 63.200 -0.071 0.000 0.852 42 S HN 0.556 nan 8.310 nan 0.000 0.457 43 Q N 0.343 120.137 119.800 -0.010 0.000 2.487 43 Q HA -0.128 4.211 4.340 -0.001 0.000 0.279 43 Q C -0.499 175.698 176.000 0.327 0.000 1.228 43 Q CA 0.998 56.891 55.803 0.150 0.000 0.873 43 Q CB -1.647 27.174 28.738 0.139 0.000 1.260 43 Q HN 0.773 nan 8.270 nan 0.000 0.471 44 R N -0.669 119.995 120.500 0.273 0.000 2.771 44 R HA 0.559 4.898 4.340 -0.001 0.000 0.274 44 R C -0.123 176.396 176.300 0.366 0.000 0.987 44 R CA -1.241 55.026 56.100 0.280 0.000 0.908 44 R CB 1.016 31.374 30.300 0.097 0.000 1.213 44 R HN 0.073 nan 8.270 nan 0.000 0.468 45 M N 1.873 121.677 119.600 0.340 0.000 2.239 45 M HA 0.083 4.562 4.480 -0.001 0.000 0.348 45 M C -0.728 175.643 176.300 0.118 0.000 1.239 45 M CA 1.140 56.636 55.300 0.327 0.000 1.114 45 M CB 0.361 33.168 32.600 0.345 0.000 1.641 45 M HN 0.392 nan 8.290 nan 0.000 0.453 46 E N 6.202 126.407 120.200 0.007 0.000 2.256 46 E HA 0.504 4.854 4.350 -0.001 0.000 0.267 46 E C -2.538 173.920 176.600 -0.236 0.000 0.892 46 E CA -2.125 54.096 56.400 -0.298 0.000 0.775 46 E CB 1.456 31.027 29.700 -0.214 0.000 1.207 46 E HN 0.467 nan 8.360 nan 0.000 0.420 47 P HA 0.100 nan 4.420 nan 0.000 0.271 47 P C -0.265 176.951 177.300 -0.141 0.000 1.216 47 P CA -0.198 62.852 63.100 -0.083 0.000 0.776 47 P CB 0.930 32.554 31.700 -0.126 0.000 0.881 48 R N 0.830 121.241 120.500 -0.149 0.000 2.549 48 R HA 0.473 4.812 4.340 -0.001 0.000 0.361 48 R C 0.100 176.280 176.300 -0.201 0.000 0.969 48 R CA -0.256 55.740 56.100 -0.175 0.000 1.158 48 R CB 0.832 31.018 30.300 -0.189 0.000 1.456 48 R HN 0.533 nan 8.270 nan 0.000 0.540 49 A N 1.030 123.669 122.820 -0.302 0.000 2.475 49 A HA 0.637 4.956 4.320 -0.001 0.000 0.301 49 A C -2.239 175.056 177.584 -0.482 0.000 1.059 49 A CA -1.352 50.413 52.037 -0.454 0.000 0.710 49 A CB 2.010 20.508 19.000 -0.836 0.000 1.288 49 A HN -0.198 nan 8.150 nan 0.000 0.408 50 P HA -0.127 nan 4.420 nan 0.000 0.216 50 P C 1.304 178.549 177.300 -0.090 0.000 1.153 50 P CA 1.505 64.532 63.100 -0.121 0.000 0.848 50 P CB -0.101 31.607 31.700 0.012 0.000 0.787 51 W N -1.302 120.022 121.300 0.039 0.000 2.848 51 W HA 0.122 4.781 4.660 -0.001 0.000 0.241 51 W C 0.846 177.395 176.519 0.049 0.000 1.289 51 W CA -0.042 57.324 57.345 0.035 0.000 1.396 51 W CB -1.065 28.401 29.460 0.010 0.000 1.138 51 W HN -0.048 nan 8.180 nan 0.000 0.677 52 I N 0.910 121.320 120.570 -0.267 0.000 4.181 52 I HA 0.068 4.237 4.170 -0.001 0.000 0.331 52 I C 2.047 178.268 176.117 0.173 0.000 1.312 52 I CA 0.345 61.576 61.300 -0.115 0.000 1.146 52 I CB -0.097 37.703 38.000 -0.333 0.000 1.074 52 I HN -0.188 nan 8.210 nan 0.000 0.402 53 E N 0.099 120.372 120.200 0.122 0.000 2.204 53 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 53 E C 1.001 177.758 176.600 0.261 0.000 0.990 53 E CA 0.751 57.264 56.400 0.189 0.000 0.821 53 E CB 0.077 29.799 29.700 0.037 0.000 0.750 53 E HN 0.436 nan 8.360 nan 0.000 0.477 54 Q N 0.548 120.469 119.800 0.201 0.000 2.280 54 Q HA 0.093 4.433 4.340 -0.001 0.000 0.201 54 Q C -0.219 175.889 176.000 0.179 0.000 0.890 54 Q CA 0.158 56.068 55.803 0.177 0.000 0.947 54 Q CB 0.492 29.303 28.738 0.122 0.000 1.081 54 Q HN 0.114 nan 8.270 nan 0.000 0.502 55 E N 0.667 120.971 120.200 0.174 0.000 2.392 55 E HA 0.248 4.597 4.350 -0.001 0.000 0.264 55 E C 0.334 177.024 176.600 0.151 0.000 1.024 55 E CA 0.165 56.563 56.400 -0.004 0.000 0.903 55 E CB 0.505 29.893 29.700 -0.520 0.000 0.963 55 E HN 0.280 nan 8.360 nan 0.000 0.432 56 G N 4.067 112.950 108.800 0.137 0.000 2.771 56 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.242 56 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.242 56 G C -1.448 173.637 174.900 0.309 0.000 1.233 56 G CA -0.609 44.615 45.100 0.207 0.000 0.858 56 G HN 0.581 nan 8.290 nan 0.000 0.591 57 P HA -0.111 nan 4.420 nan 0.000 0.220 57 P C 1.345 178.786 177.300 0.234 0.000 1.148 57 P CA 0.904 64.178 63.100 0.291 0.000 0.803 57 P CB 0.249 32.062 31.700 0.189 0.000 0.782 58 E N -0.134 120.174 120.200 0.180 0.000 2.051 58 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 58 E C 2.048 178.714 176.600 0.111 0.000 0.991 58 E CA 1.116 57.596 56.400 0.133 0.000 0.799 58 E CB -0.750 29.024 29.700 0.123 0.000 0.748 58 E HN 0.206 nan 8.360 nan 0.000 0.449 59 Y N -0.239 120.049 120.300 -0.019 0.000 2.070 59 Y HA -0.261 4.289 4.550 -0.001 0.000 0.280 59 Y C 2.170 177.961 175.900 -0.182 0.000 1.148 59 Y CA 2.551 60.545 58.100 -0.176 0.000 1.125 59 Y CB -0.858 37.413 38.460 -0.315 0.000 0.975 59 Y HN 0.063 nan 8.280 nan 0.000 0.492 60 W N 0.735 122.153 121.300 0.195 0.000 2.363 60 W HA -0.175 4.485 4.660 -0.001 0.000 0.296 60 W C 2.106 178.611 176.519 -0.022 0.000 1.212 60 W CA 0.927 58.319 57.345 0.078 0.000 1.260 60 W CB -0.274 29.277 29.460 0.151 0.000 1.131 60 W HN 0.115 nan 8.180 nan 0.000 0.530 61 D N -0.577 119.944 120.400 0.201 0.000 2.117 61 D HA -0.115 4.524 4.640 -0.001 0.000 0.198 61 D C 2.392 178.697 176.300 0.008 0.000 0.982 61 D CA 1.789 55.850 54.000 0.102 0.000 0.828 61 D CB -1.093 39.760 40.800 0.088 0.000 0.967 61 D HN 0.176 nan 8.370 nan 0.000 0.464 62 G N 1.087 109.849 108.800 -0.063 0.000 2.433 62 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.216 62 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.216 62 G C 1.502 176.288 174.900 -0.190 0.000 1.186 62 G CA 0.570 45.589 45.100 -0.135 0.000 0.779 62 G HN 0.139 nan 8.290 nan 0.000 0.543 63 E N 0.511 120.532 120.200 -0.299 0.000 2.110 63 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 63 E C 2.759 179.280 176.600 -0.131 0.000 0.988 63 E CA 1.382 57.613 56.400 -0.281 0.000 0.804 63 E CB -0.872 28.594 29.700 -0.389 0.000 0.745 63 E HN 0.361 nan 8.360 nan 0.000 0.458 64 T N 1.226 115.762 114.554 -0.030 0.000 2.708 64 T HA -0.164 4.186 4.350 -0.001 0.000 0.266 64 T C 1.949 176.593 174.700 -0.094 0.000 1.037 64 T CA 1.488 63.579 62.100 -0.015 0.000 1.146 64 T CB -0.116 68.797 68.868 0.076 0.000 0.865 64 T HN 0.178 nan 8.240 nan 0.000 0.435 65 R N 1.265 121.724 120.500 -0.069 0.000 2.082 65 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 65 R C 2.331 178.573 176.300 -0.097 0.000 1.136 65 R CA 1.687 57.745 56.100 -0.072 0.000 0.935 65 R CB -0.130 30.140 30.300 -0.051 0.000 0.842 65 R HN 0.315 nan 8.270 nan 0.000 0.430 66 K N -0.132 120.203 120.400 -0.109 0.000 2.063 66 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 66 K C 2.037 178.583 176.600 -0.090 0.000 1.048 66 K CA 1.505 57.745 56.287 -0.078 0.000 0.928 66 K CB -0.338 32.095 32.500 -0.112 0.000 0.713 66 K HN 0.091 nan 8.250 nan 0.000 0.442 67 V N 1.805 121.570 119.914 -0.249 0.000 2.490 67 V HA -0.245 3.874 4.120 -0.001 0.000 0.250 67 V C 1.826 177.709 176.094 -0.352 0.000 1.061 67 V CA 1.727 63.833 62.300 -0.323 0.000 1.064 67 V CB -0.215 31.389 31.823 -0.366 0.000 0.670 67 V HN 0.265 nan 8.190 nan 0.000 0.461 68 K N -0.197 119.990 120.400 -0.354 0.000 2.097 68 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 68 K C 2.249 178.727 176.600 -0.204 0.000 1.050 68 K CA 1.336 57.441 56.287 -0.303 0.000 0.938 68 K CB -0.365 32.029 32.500 -0.177 0.000 0.718 68 K HN 0.549 nan 8.250 nan 0.000 0.442 69 A N 0.999 123.748 122.820 -0.118 0.000 1.877 69 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 69 A C 1.702 179.223 177.584 -0.104 0.000 1.186 69 A CA 1.566 53.550 52.037 -0.088 0.000 0.620 69 A CB -0.776 18.194 19.000 -0.051 0.000 0.822 69 A HN 0.260 nan 8.150 nan 0.000 0.443 70 H N -0.431 118.500 119.070 -0.232 0.000 2.319 70 H HA -0.130 4.425 4.556 -0.001 0.000 0.297 70 H C 2.654 177.736 175.328 -0.409 0.000 1.097 70 H CA 1.830 57.741 56.048 -0.228 0.000 1.285 70 H CB -0.413 29.226 29.762 -0.205 0.000 1.368 70 H HN 0.500 nan 8.280 nan 0.000 0.495 71 S N -0.438 114.832 115.700 -0.716 0.000 2.359 71 S HA -0.227 4.242 4.470 -0.001 0.000 0.223 71 S C 2.115 176.451 174.600 -0.440 0.000 1.039 71 S CA 1.431 58.921 58.200 -1.182 0.000 1.042 71 S CB -0.070 62.611 63.200 -0.864 0.000 0.915 71 S HN 0.375 nan 8.310 nan 0.000 0.439 72 Q N 0.313 119.965 119.800 -0.246 0.000 2.079 72 Q HA -0.052 4.288 4.340 -0.001 0.000 0.200 72 Q C 2.409 178.358 176.000 -0.084 0.000 0.974 72 Q CA 1.784 57.513 55.803 -0.124 0.000 0.840 72 Q CB -1.325 27.355 28.738 -0.097 0.000 0.898 72 Q HN 0.609 nan 8.270 nan 0.000 0.430 73 T N 0.656 115.155 114.554 -0.093 0.000 2.720 73 T HA -0.157 4.193 4.350 -0.001 0.000 0.268 73 T C 1.644 176.316 174.700 -0.047 0.000 1.037 73 T CA 1.243 63.293 62.100 -0.083 0.000 1.144 73 T CB -0.308 68.484 68.868 -0.125 0.000 0.864 73 T HN 0.414 nan 8.240 nan 0.000 0.444 74 H N 0.578 119.600 119.070 -0.080 0.000 2.353 74 H HA 0.007 4.562 4.556 -0.001 0.000 0.300 74 H C 2.715 178.055 175.328 0.021 0.000 1.090 74 H CA 1.471 57.536 56.048 0.028 0.000 1.327 74 H CB -0.045 29.772 29.762 0.092 0.000 1.383 74 H HN 0.228 nan 8.280 nan 0.000 0.508 75 R N 0.874 121.432 120.500 0.097 0.000 2.105 75 R HA -0.113 4.226 4.340 -0.001 0.000 0.239 75 R C 2.244 178.552 176.300 0.013 0.000 1.135 75 R CA 1.218 57.352 56.100 0.057 0.000 0.967 75 R CB -0.059 30.253 30.300 0.020 0.000 0.861 75 R HN 0.048 nan 8.270 nan 0.000 0.442 76 V N 1.208 121.109 119.914 -0.021 0.000 2.323 76 V HA -0.203 3.916 4.120 -0.001 0.000 0.244 76 V C 1.647 177.684 176.094 -0.094 0.000 1.041 76 V CA 1.937 64.203 62.300 -0.058 0.000 1.025 76 V CB -0.441 31.342 31.823 -0.068 0.000 0.656 76 V HN 0.350 nan 8.190 nan 0.000 0.451 77 D N 0.331 120.673 120.400 -0.097 0.000 2.123 77 D HA -0.169 4.471 4.640 -0.001 0.000 0.196 77 D C 2.162 178.357 176.300 -0.174 0.000 0.992 77 D CA 1.232 55.135 54.000 -0.162 0.000 0.833 77 D CB -0.303 40.404 40.800 -0.155 0.000 0.954 77 D HN 0.332 nan 8.370 nan 0.000 0.455 78 L N 0.684 121.873 121.223 -0.056 0.000 2.013 78 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 78 L C 2.647 179.463 176.870 -0.090 0.000 1.073 78 L CA 1.681 56.514 54.840 -0.011 0.000 0.753 78 L CB -0.855 41.258 42.059 0.090 0.000 0.890 78 L HN 0.109 nan 8.230 nan 0.000 0.432 79 G N -0.990 107.753 108.800 -0.094 0.000 2.459 79 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 79 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 79 G C 1.542 176.304 174.900 -0.229 0.000 1.183 79 G CA 1.346 46.373 45.100 -0.121 0.000 0.776 79 G HN 0.320 nan 8.290 nan 0.000 0.552 80 T N 1.413 115.777 114.554 -0.318 0.000 2.684 80 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 80 T C 2.432 176.637 174.700 -0.826 0.000 1.036 80 T CA 1.156 62.916 62.100 -0.566 0.000 1.148 80 T CB -0.261 68.259 68.868 -0.579 0.000 0.863 80 T HN 0.138 nan 8.240 nan 0.000 0.436 81 L N 0.327 121.164 121.223 -0.643 0.000 2.141 81 L HA -0.025 4.315 4.340 -0.001 0.000 0.209 81 L C 2.906 179.606 176.870 -0.285 0.000 1.094 81 L CA 1.086 55.572 54.840 -0.589 0.000 0.763 81 L CB -0.425 41.083 42.059 -0.919 0.000 0.908 81 L HN 0.133 nan 8.230 nan 0.000 0.437 82 R N 0.137 120.499 120.500 -0.231 0.000 2.096 82 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 82 R C 2.173 178.436 176.300 -0.061 0.000 1.127 82 R CA 1.519 57.555 56.100 -0.106 0.000 0.968 82 R CB -0.417 29.822 30.300 -0.102 0.000 0.861 82 R HN 0.432 nan 8.270 nan 0.000 0.440 83 G N -0.349 108.361 108.800 -0.150 0.000 2.404 83 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.215 83 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.215 83 G C 1.004 175.892 174.900 -0.020 0.000 1.174 83 G CA 0.379 45.417 45.100 -0.103 0.000 0.780 83 G HN 0.273 nan 8.290 nan 0.000 0.537 84 Y N 0.002 120.201 120.300 -0.169 0.000 2.193 84 Y HA -0.107 4.442 4.550 -0.001 0.000 0.285 84 Y C 2.038 177.721 175.900 -0.361 0.000 1.166 84 Y CA 0.368 58.280 58.100 -0.313 0.000 1.181 84 Y CB -0.714 37.458 38.460 -0.479 0.000 0.976 84 Y HN 0.335 nan 8.280 nan 0.000 0.520 85 Y N -0.815 119.557 120.300 0.121 0.000 2.485 85 Y HA 0.175 4.724 4.550 -0.001 0.000 0.260 85 Y C 0.374 176.314 175.900 0.066 0.000 1.173 85 Y CA -0.707 57.454 58.100 0.102 0.000 1.252 85 Y CB -0.712 37.834 38.460 0.144 0.000 1.123 85 Y HN 0.048 nan 8.280 nan 0.000 0.524 86 N N 1.631 120.415 118.700 0.140 0.000 2.688 86 N HA -0.231 4.508 4.740 -0.001 0.000 0.258 86 N C -0.725 174.847 175.510 0.103 0.000 1.016 86 N CA 0.468 53.574 53.050 0.093 0.000 0.747 86 N CB -0.635 37.898 38.487 0.077 0.000 0.895 86 N HN 0.494 nan 8.380 nan 0.000 0.543 87 Q N -0.327 119.528 119.800 0.092 0.000 2.248 87 Q HA 0.521 4.861 4.340 -0.001 0.000 0.263 87 Q C 0.203 176.248 176.000 0.075 0.000 1.007 87 Q CA -0.787 55.069 55.803 0.089 0.000 0.877 87 Q CB 1.532 30.295 28.738 0.042 0.000 1.315 87 Q HN 0.305 nan 8.270 nan 0.000 0.454 88 S N 0.020 115.783 115.700 0.106 0.000 2.572 88 S HA -0.091 4.379 4.470 -0.001 0.000 0.267 88 S C 0.658 175.318 174.600 0.100 0.000 1.361 88 S CA 0.198 58.454 58.200 0.094 0.000 1.009 88 S CB 0.658 63.917 63.200 0.098 0.000 0.888 88 S HN 0.750 nan 8.310 nan 0.000 0.553 89 E N 1.318 121.563 120.200 0.074 0.000 2.472 89 E HA 0.272 4.621 4.350 -0.001 0.000 0.196 89 E C 1.264 177.910 176.600 0.077 0.000 1.033 89 E CA 0.423 56.864 56.400 0.068 0.000 0.886 89 E CB -0.103 29.621 29.700 0.041 0.000 0.944 89 E HN 0.713 nan 8.360 nan 0.000 0.492 90 A N 0.314 123.180 122.820 0.076 0.000 2.308 90 A HA 0.324 4.643 4.320 -0.001 0.000 0.217 90 A C 1.039 178.661 177.584 0.062 0.000 1.216 90 A CA 0.310 52.383 52.037 0.059 0.000 0.864 90 A CB 0.354 19.379 19.000 0.041 0.000 0.902 90 A HN 0.189 nan 8.150 nan 0.000 0.499 91 G N -0.200 108.662 108.800 0.104 0.000 2.348 91 G HA2 0.426 4.385 3.960 -0.001 0.000 0.312 91 G HA3 0.426 4.385 3.960 -0.001 0.000 0.312 91 G C -0.102 174.825 174.900 0.045 0.000 1.126 91 G CA 0.020 45.153 45.100 0.055 0.000 0.865 91 G HN 0.160 nan 8.290 nan 0.000 0.474 92 S N 0.984 116.622 115.700 -0.103 0.000 2.548 92 S HA 0.464 4.934 4.470 -0.001 0.000 0.277 92 S C -0.318 174.084 174.600 -0.331 0.000 1.315 92 S CA -0.321 57.829 58.200 -0.084 0.000 1.050 92 S CB 0.210 63.369 63.200 -0.067 0.000 0.918 92 S HN 0.642 nan 8.310 nan 0.000 0.497 93 H N 0.626 119.711 119.070 0.025 0.000 2.946 93 H HA 0.518 5.073 4.556 -0.001 0.000 0.365 93 H C -0.730 174.618 175.328 0.033 0.000 1.197 93 H CA -0.598 55.440 56.048 -0.016 0.000 1.131 93 H CB 1.967 31.751 29.762 0.037 0.000 1.849 93 H HN 0.515 nan 8.280 nan 0.000 0.555 94 T N 1.608 116.219 114.554 0.095 0.000 2.812 94 T HA 0.482 4.831 4.350 -0.001 0.000 0.282 94 T C -0.800 174.048 174.700 0.247 0.000 0.990 94 T CA -0.712 61.469 62.100 0.135 0.000 0.960 94 T CB 1.118 70.019 68.868 0.054 0.000 0.948 94 T HN 0.208 nan 8.240 nan 0.000 0.438 95 V N 3.874 123.993 119.914 0.342 0.000 2.459 95 V HA 0.486 4.605 4.120 -0.001 0.000 0.295 95 V C -0.356 175.977 176.094 0.398 0.000 1.029 95 V CA -0.776 61.778 62.300 0.423 0.000 0.874 95 V CB 1.706 33.796 31.823 0.445 0.000 0.985 95 V HN 0.833 nan 8.190 nan 0.000 0.438 96 Q N 3.610 123.629 119.800 0.364 0.000 2.375 96 Q HA 0.699 5.038 4.340 -0.001 0.000 0.271 96 Q C -0.782 175.360 176.000 0.237 0.000 1.074 96 Q CA -0.778 55.209 55.803 0.306 0.000 0.808 96 Q CB 3.264 32.135 28.738 0.223 0.000 1.327 96 Q HN 0.649 nan 8.270 nan 0.000 0.441 97 R N 2.313 122.944 120.500 0.219 0.000 2.621 97 R HA 0.587 4.927 4.340 -0.001 0.000 0.284 97 R C -1.666 174.760 176.300 0.210 0.000 0.998 97 R CA -0.567 55.509 56.100 -0.040 0.000 0.895 97 R CB 1.663 31.821 30.300 -0.236 0.000 1.195 97 R HN 0.599 nan 8.270 nan 0.000 0.450 98 M N 5.240 124.904 119.600 0.106 0.000 2.393 98 M HA 0.368 4.848 4.480 -0.001 0.000 0.299 98 M C -2.074 174.332 176.300 0.177 0.000 1.103 98 M CA -0.645 54.699 55.300 0.073 0.000 0.910 98 M CB 1.833 34.481 32.600 0.081 0.000 1.659 98 M HN 0.735 nan 8.290 nan 0.000 0.445 99 Y N 1.562 121.982 120.300 0.200 0.000 2.625 99 Y HA 0.929 5.478 4.550 -0.002 0.000 0.338 99 Y C -0.515 175.606 175.900 0.369 0.000 1.123 99 Y CA -0.403 57.907 58.100 0.350 0.000 1.046 99 Y CB 1.061 39.825 38.460 0.507 0.000 1.299 99 Y HN 0.988 nan 8.280 nan 0.000 0.464 100 G N -0.611 108.630 108.800 0.735 0.000 2.345 100 G HA2 0.466 4.425 3.960 -0.001 0.000 0.285 100 G HA3 0.466 4.425 3.960 -0.001 0.000 0.285 100 G C -1.598 173.623 174.900 0.534 0.000 1.297 100 G CA -0.427 45.022 45.100 0.582 0.000 0.875 100 G HN 1.764 nan 8.290 nan 0.000 0.506 101 c N -0.967 117.874 118.600 0.402 0.000 2.994 101 c HA 0.882 5.451 4.570 -0.001 0.000 0.305 101 c C -1.307 172.915 174.090 0.220 0.000 1.251 101 c CA -1.244 55.286 56.329 0.334 0.000 1.478 101 c CB 1.667 44.372 42.510 0.325 0.000 1.922 101 c HN 0.774 nan 8.230 nan 0.000 0.472 102 D N 1.163 121.624 120.400 0.102 0.000 2.198 102 D HA 0.657 5.296 4.640 -0.001 0.000 0.247 102 D C -0.072 176.181 176.300 -0.078 0.000 1.010 102 D CA -0.071 53.947 54.000 0.029 0.000 0.880 102 D CB 2.110 42.932 40.800 0.036 0.000 1.209 102 D HN 0.929 nan 8.370 nan 0.000 0.451 103 V N -1.603 118.304 119.914 -0.011 0.000 2.864 103 V HA 0.929 5.048 4.120 -0.001 0.000 0.314 103 V C 0.617 176.744 176.094 0.055 0.000 1.073 103 V CA -0.855 61.453 62.300 0.013 0.000 0.956 103 V CB 1.497 33.353 31.823 0.056 0.000 1.023 103 V HN 0.502 nan 8.190 nan 0.000 0.435 104 G N 1.111 109.960 108.800 0.082 0.000 2.588 104 G HA2 0.367 4.326 3.960 -0.001 0.000 0.278 104 G HA3 0.367 4.326 3.960 -0.001 0.000 0.278 104 G C 0.787 175.816 174.900 0.215 0.000 1.307 104 G CA 0.128 45.286 45.100 0.096 0.000 1.016 104 G HN 1.002 nan 8.290 nan 0.000 0.503 105 S N -0.084 115.710 115.700 0.156 0.000 2.469 105 S HA -0.105 4.364 4.470 -0.001 0.000 0.238 105 S C 1.452 176.177 174.600 0.208 0.000 0.998 105 S CA 1.631 59.949 58.200 0.196 0.000 0.957 105 S CB -0.161 63.086 63.200 0.079 0.000 0.764 105 S HN 0.733 nan 8.310 nan 0.000 0.514 106 D N -1.967 118.532 120.400 0.165 0.000 2.369 106 D HA 0.061 4.701 4.640 -0.001 0.000 0.211 106 D C -0.162 176.256 176.300 0.197 0.000 1.077 106 D CA -0.270 53.753 54.000 0.038 0.000 0.842 106 D CB -0.263 40.544 40.800 0.013 0.000 0.947 106 D HN 0.321 nan 8.370 nan 0.000 0.509 107 W N 1.238 122.562 121.300 0.039 0.000 2.525 107 W HA -0.229 4.429 4.660 -0.002 0.000 0.288 107 W C -0.218 176.322 176.519 0.035 0.000 1.125 107 W CA -0.480 56.887 57.345 0.037 0.000 0.538 107 W CB -2.467 26.995 29.460 0.002 0.000 2.165 107 W HN 0.201 nan 8.180 nan 0.000 1.258 108 R N 0.200 120.841 120.500 0.235 0.000 2.536 108 R HA 0.575 4.914 4.340 -0.001 0.000 0.279 108 R C 0.322 176.721 176.300 0.165 0.000 1.001 108 R CA -1.042 55.165 56.100 0.177 0.000 1.027 108 R CB 0.643 31.022 30.300 0.132 0.000 1.096 108 R HN -0.080 nan 8.270 nan 0.000 0.502 109 F N 2.032 122.011 119.950 0.048 0.000 2.623 109 F HA -0.106 4.420 4.527 -0.001 0.000 0.386 109 F C 0.376 176.193 175.800 0.028 0.000 1.068 109 F CA 0.205 58.224 58.000 0.031 0.000 1.265 109 F CB 0.601 39.608 39.000 0.011 0.000 1.026 109 F HN 0.575 nan 8.300 nan 0.000 0.568 110 L N 5.435 126.137 121.223 -0.868 0.000 2.614 110 L HA 0.438 4.777 4.340 -0.001 0.000 0.185 110 L C -0.116 176.216 176.870 -0.896 0.000 1.098 110 L CA 0.709 55.177 54.840 -0.620 0.000 0.852 110 L CB -0.020 41.865 42.059 -0.290 0.000 1.213 110 L HN 0.643 nan 8.230 nan 0.000 0.491 111 R N -1.379 118.517 120.500 -1.008 0.000 2.740 111 R HA 0.673 5.012 4.340 -0.001 0.000 0.273 111 R C -0.910 175.086 176.300 -0.507 0.000 0.998 111 R CA -0.435 55.247 56.100 -0.698 0.000 0.900 111 R CB 1.431 31.465 30.300 -0.444 0.000 1.223 111 R HN 0.172 nan 8.270 nan 0.000 0.466 112 G N 0.920 109.608 108.800 -0.186 0.000 2.481 112 G HA2 0.673 4.632 3.960 -0.001 0.000 0.315 112 G HA3 0.673 4.632 3.960 -0.001 0.000 0.315 112 G C -1.623 173.130 174.900 -0.244 0.000 1.231 112 G CA -0.400 44.751 45.100 0.084 0.000 0.968 112 G HN 0.364 nan 8.290 nan 0.000 0.482 113 Y N -0.730 119.743 120.300 0.287 0.000 2.524 113 Y HA 0.660 5.209 4.550 -0.001 0.000 0.347 113 Y C -0.276 175.883 175.900 0.431 0.000 1.005 113 Y CA -0.871 57.402 58.100 0.288 0.000 1.025 113 Y CB 2.977 41.575 38.460 0.229 0.000 1.275 113 Y HN 0.833 nan 8.280 nan 0.000 0.460 114 H N 1.859 121.205 119.070 0.461 0.000 3.222 114 H HA 0.423 4.978 4.556 -0.001 0.000 0.315 114 H C -1.708 173.935 175.328 0.525 0.000 1.116 114 H CA -0.496 55.845 56.048 0.489 0.000 1.511 114 H CB 0.910 30.919 29.762 0.411 0.000 2.059 114 H HN 0.701 nan 8.280 nan 0.000 0.420 115 Q N 3.560 123.491 119.800 0.217 0.000 2.522 115 Q HA 0.366 4.705 4.340 -0.001 0.000 0.285 115 Q C -1.809 174.349 176.000 0.264 0.000 0.982 115 Q CA -1.125 54.909 55.803 0.385 0.000 0.805 115 Q CB 2.257 31.221 28.738 0.376 0.000 1.457 115 Q HN 0.424 nan 8.270 nan 0.000 0.394 116 Y N -0.424 120.075 120.300 0.331 0.000 2.570 116 Y HA 0.849 5.398 4.550 -0.001 0.000 0.345 116 Y C -0.526 175.573 175.900 0.332 0.000 1.014 116 Y CA -0.414 57.881 58.100 0.326 0.000 1.063 116 Y CB 2.813 41.484 38.460 0.352 0.000 1.272 116 Y HN 0.916 nan 8.280 nan 0.000 0.477 117 A N 1.318 124.415 122.820 0.463 0.000 2.498 117 A HA 0.697 5.017 4.320 -0.001 0.000 0.298 117 A C -2.514 175.314 177.584 0.407 0.000 1.075 117 A CA -0.645 51.628 52.037 0.393 0.000 0.714 117 A CB 1.282 20.443 19.000 0.268 0.000 1.299 117 A HN 0.609 nan 8.150 nan 0.000 0.407 118 Y N 1.215 121.632 120.300 0.196 0.000 2.326 118 Y HA 0.436 4.985 4.550 -0.001 0.000 0.329 118 Y C -0.259 175.687 175.900 0.076 0.000 0.973 118 Y CA -0.990 57.171 58.100 0.102 0.000 1.162 118 Y CB 1.095 39.562 38.460 0.012 0.000 1.147 118 Y HN 0.882 nan 8.280 nan 0.000 0.456 119 D N 4.562 124.767 120.400 -0.324 0.000 2.751 119 D HA -0.187 4.452 4.640 -0.001 0.000 0.233 119 D C 1.146 177.384 176.300 -0.103 0.000 1.149 119 D CA 1.997 55.823 54.000 -0.290 0.000 0.682 119 D CB -1.143 39.377 40.800 -0.467 0.000 1.068 119 D HN 1.276 nan 8.370 nan 0.000 0.429 120 G N -0.342 108.455 108.800 -0.005 0.000 2.176 120 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.253 120 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.253 120 G C 0.182 175.118 174.900 0.060 0.000 0.979 120 G CA 0.798 45.915 45.100 0.028 0.000 0.641 120 G HN 0.761 nan 8.290 nan 0.000 0.530 121 K N 0.320 120.775 120.400 0.092 0.000 2.371 121 K HA 0.620 4.939 4.320 -0.001 0.000 0.251 121 K C -0.863 175.860 176.600 0.204 0.000 0.934 121 K CA -1.048 55.313 56.287 0.124 0.000 0.798 121 K CB 1.813 34.370 32.500 0.095 0.000 1.204 121 K HN -0.121 nan 8.250 nan 0.000 0.427 122 D N 2.224 122.739 120.400 0.191 0.000 2.772 122 D HA -0.145 4.494 4.640 -0.001 0.000 0.227 122 D C -0.267 176.207 176.300 0.291 0.000 1.114 122 D CA 0.783 54.921 54.000 0.231 0.000 0.832 122 D CB 0.187 41.090 40.800 0.172 0.000 1.154 122 D HN 0.635 nan 8.370 nan 0.000 0.514 123 Y N 3.401 123.832 120.300 0.217 0.000 2.453 123 Y HA 0.345 4.894 4.550 -0.001 0.000 0.273 123 Y C 0.415 176.391 175.900 0.127 0.000 1.130 123 Y CA 0.129 58.341 58.100 0.188 0.000 1.271 123 Y CB 0.561 39.154 38.460 0.223 0.000 1.253 123 Y HN 0.427 nan 8.280 nan 0.000 0.512 124 I N 0.864 121.585 120.570 0.251 0.000 2.769 124 I HA 0.683 4.852 4.170 -0.001 0.000 0.298 124 I C -1.730 174.660 176.117 0.456 0.000 1.128 124 I CA -1.071 60.325 61.300 0.160 0.000 1.031 124 I CB 2.047 39.996 38.000 -0.084 0.000 1.235 124 I HN 0.207 nan 8.210 nan 0.000 0.423 125 A N 6.421 129.542 122.820 0.501 0.000 2.455 125 A HA 0.603 4.922 4.320 -0.001 0.000 0.300 125 A C -1.621 176.296 177.584 0.555 0.000 1.040 125 A CA -0.529 51.836 52.037 0.547 0.000 0.697 125 A CB 1.556 20.769 19.000 0.355 0.000 1.265 125 A HN 0.644 nan 8.150 nan 0.000 0.407 126 L N 2.084 123.574 121.223 0.446 0.000 2.410 126 L HA 0.297 4.636 4.340 -0.001 0.000 0.273 126 L C 0.516 177.362 176.870 -0.039 0.000 1.144 126 L CA 0.537 55.285 54.840 -0.152 0.000 0.863 126 L CB 0.010 41.935 42.059 -0.223 0.000 1.140 126 L HN 0.704 nan 8.230 nan 0.000 0.463 127 K N 3.280 123.599 120.400 -0.134 0.000 2.149 127 K HA 0.012 4.331 4.320 -0.001 0.000 0.245 127 K C 0.881 177.440 176.600 -0.068 0.000 1.024 127 K CA 0.018 56.275 56.287 -0.050 0.000 0.899 127 K CB 0.587 33.058 32.500 -0.049 0.000 1.038 127 K HN 0.743 nan 8.250 nan 0.000 0.496 128 E N 1.195 121.371 120.200 -0.040 0.000 2.153 128 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 128 E C 0.966 177.544 176.600 -0.037 0.000 0.988 128 E CA 1.832 58.199 56.400 -0.055 0.000 0.811 128 E CB 0.062 29.735 29.700 -0.045 0.000 0.746 128 E HN 0.599 nan 8.360 nan 0.000 0.466 129 D N 0.417 120.794 120.400 -0.040 0.000 2.350 129 D HA -0.196 4.443 4.640 -0.001 0.000 0.216 129 D C 0.964 177.231 176.300 -0.055 0.000 0.968 129 D CA 0.575 54.556 54.000 -0.032 0.000 0.894 129 D CB -0.462 40.319 40.800 -0.031 0.000 0.909 129 D HN 0.412 nan 8.370 nan 0.000 0.520 130 L N -1.625 119.540 121.223 -0.097 0.000 3.717 130 L HA -0.294 4.045 4.340 -0.001 0.000 0.414 130 L C 0.948 177.716 176.870 -0.171 0.000 1.228 130 L CA 0.486 55.244 54.840 -0.138 0.000 0.918 130 L CB -1.699 40.318 42.059 -0.070 0.000 1.865 130 L HN 0.210 nan 8.230 nan 0.000 0.922 131 R N -1.581 118.801 120.500 -0.197 0.000 2.676 131 R HA 0.177 4.516 4.340 -0.001 0.000 0.241 131 R C 0.650 176.839 176.300 -0.185 0.000 0.964 131 R CA 0.716 56.730 56.100 -0.143 0.000 1.054 131 R CB 0.943 31.209 30.300 -0.057 0.000 1.603 131 R HN 0.450 nan 8.270 nan 0.000 0.577 132 S N -0.879 114.662 115.700 -0.265 0.000 2.715 132 S HA 0.621 5.090 4.470 -0.001 0.000 0.307 132 S C -1.177 173.188 174.600 -0.392 0.000 1.119 132 S CA -0.823 57.261 58.200 -0.193 0.000 0.937 132 S CB 1.456 64.634 63.200 -0.036 0.000 1.150 132 S HN 0.179 nan 8.310 nan 0.000 0.521 133 W N -0.034 121.310 121.300 0.073 0.000 2.819 133 W HA 0.548 5.208 4.660 0.000 0.000 0.337 133 W C -0.634 175.905 176.519 0.033 0.000 1.077 133 W CA -0.576 56.815 57.345 0.078 0.000 1.226 133 W CB 2.121 31.619 29.460 0.064 0.000 1.419 133 W HN 0.535 nan 8.180 nan 0.000 0.502 134 T N 2.795 117.522 114.554 0.288 0.000 2.753 134 T HA 0.587 4.937 4.350 -0.001 0.000 0.297 134 T C -0.185 174.576 174.700 0.102 0.000 0.981 134 T CA -0.361 61.834 62.100 0.158 0.000 0.956 134 T CB 0.470 69.422 68.868 0.140 0.000 0.936 134 T HN 0.463 nan 8.240 nan 0.000 0.463 135 A N 2.489 125.309 122.820 -0.001 0.000 2.260 135 A HA 0.754 5.074 4.320 -0.001 0.000 0.314 135 A C 1.354 178.865 177.584 -0.122 0.000 1.257 135 A CA -0.545 51.407 52.037 -0.141 0.000 0.871 135 A CB 0.509 19.366 19.000 -0.239 0.000 1.166 135 A HN 0.920 nan 8.150 nan 0.000 0.522 136 A N 2.498 125.226 122.820 -0.153 0.000 1.858 136 A HA 0.128 4.447 4.320 -0.001 0.000 0.216 136 A C 0.972 178.522 177.584 -0.056 0.000 1.190 136 A CA 2.127 54.128 52.037 -0.061 0.000 0.617 136 A CB -0.381 18.613 19.000 -0.009 0.000 0.827 136 A HN 0.911 nan 8.150 nan 0.000 0.443 137 D N -4.345 115.988 120.400 -0.112 0.000 3.158 137 D HA 0.261 4.900 4.640 -0.001 0.000 0.314 137 D C 0.739 176.950 176.300 -0.148 0.000 1.308 137 D CA -0.590 53.370 54.000 -0.068 0.000 1.001 137 D CB -0.370 40.453 40.800 0.037 0.000 1.389 137 D HN -0.082 nan 8.370 nan 0.000 0.595 138 M N 0.023 119.551 119.600 -0.119 0.000 2.175 138 M HA 0.074 4.553 4.480 -0.001 0.000 0.264 138 M C 1.990 178.109 176.300 -0.302 0.000 1.063 138 M CA 1.620 56.815 55.300 -0.175 0.000 1.119 138 M CB -1.351 31.175 32.600 -0.124 0.000 1.377 138 M HN 0.646 nan 8.290 nan 0.000 0.415 139 A N -0.030 122.586 122.820 -0.339 0.000 1.898 139 A HA 0.063 4.382 4.320 -0.001 0.000 0.216 139 A C 2.379 179.627 177.584 -0.560 0.000 1.181 139 A CA 1.826 53.548 52.037 -0.525 0.000 0.620 139 A CB -0.784 17.869 19.000 -0.577 0.000 0.819 139 A HN 0.457 nan 8.150 nan 0.000 0.442 140 A N -0.826 121.616 122.820 -0.629 0.000 1.969 140 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 140 A C 2.071 179.230 177.584 -0.708 0.000 1.169 140 A CA 1.555 52.995 52.037 -0.996 0.000 0.635 140 A CB -0.466 17.906 19.000 -1.047 0.000 0.810 140 A HN 0.628 nan 8.150 nan 0.000 0.445 141 Q N -0.863 118.604 119.800 -0.554 0.000 2.167 141 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 141 Q C 2.073 177.602 176.000 -0.785 0.000 0.970 141 Q CA 1.757 57.196 55.803 -0.607 0.000 0.855 141 Q CB -0.268 28.228 28.738 -0.403 0.000 0.911 141 Q HN 0.680 nan 8.270 nan 0.000 0.438 142 T N 0.069 114.284 114.554 -0.566 0.000 2.674 142 T HA -0.154 4.196 4.350 -0.001 0.000 0.265 142 T C 1.885 176.297 174.700 -0.480 0.000 1.039 142 T CA 1.773 63.606 62.100 -0.446 0.000 1.150 142 T CB -0.438 68.084 68.868 -0.577 0.000 0.864 142 T HN 0.323 nan 8.240 nan 0.000 0.427 143 T N 1.591 115.783 114.554 -0.604 0.000 2.788 143 T HA -0.072 4.277 4.350 -0.001 0.000 0.268 143 T C 1.946 176.060 174.700 -0.977 0.000 1.044 143 T CA 1.196 62.843 62.100 -0.754 0.000 1.139 143 T CB -0.187 68.197 68.868 -0.807 0.000 0.867 143 T HN 0.397 nan 8.240 nan 0.000 0.454 144 K N 0.182 120.064 120.400 -0.864 0.000 2.044 144 K HA -0.230 4.089 4.320 -0.001 0.000 0.210 144 K C 2.221 178.528 176.600 -0.487 0.000 1.049 144 K CA 1.602 57.443 56.287 -0.743 0.000 0.927 144 K CB -0.134 32.002 32.500 -0.607 0.000 0.713 144 K HN 0.441 nan 8.250 nan 0.000 0.443 145 H N 0.544 119.448 119.070 -0.277 0.000 2.326 145 H HA -0.060 4.495 4.556 -0.001 0.000 0.301 145 H C 2.065 177.312 175.328 -0.136 0.000 1.081 145 H CA 1.255 57.204 56.048 -0.165 0.000 1.334 145 H CB -0.201 29.473 29.762 -0.147 0.000 1.385 145 H HN 0.219 nan 8.280 nan 0.000 0.504 146 K N -0.024 120.342 120.400 -0.057 0.000 2.052 146 K HA -0.217 4.102 4.320 -0.001 0.000 0.215 146 K C 2.059 178.739 176.600 0.132 0.000 1.053 146 K CA 1.861 58.153 56.287 0.008 0.000 0.934 146 K CB -0.138 32.343 32.500 -0.030 0.000 0.717 146 K HN 0.270 nan 8.250 nan 0.000 0.450 147 W N 1.143 122.292 121.300 -0.251 0.000 2.518 147 W HA -0.007 4.652 4.660 -0.002 0.000 0.273 147 W C 1.731 178.170 176.519 -0.132 0.000 1.247 147 W CA 0.399 57.580 57.345 -0.273 0.000 1.288 147 W CB -0.509 28.586 29.460 -0.609 0.000 1.107 147 W HN 0.245 nan 8.180 nan 0.000 0.586 148 E N 0.117 120.380 120.200 0.104 0.000 2.072 148 E HA -0.096 4.254 4.350 -0.001 0.000 0.190 148 E C 2.325 178.856 176.600 -0.114 0.000 0.982 148 E CA 1.399 57.858 56.400 0.098 0.000 0.803 148 E CB -0.402 29.373 29.700 0.124 0.000 0.755 148 E HN 0.093 nan 8.360 nan 0.000 0.453 149 A N 0.973 123.733 122.820 -0.099 0.000 2.067 149 A HA 0.060 4.379 4.320 -0.001 0.000 0.219 149 A C 2.084 179.510 177.584 -0.264 0.000 1.158 149 A CA 1.320 53.247 52.037 -0.184 0.000 0.661 149 A CB -0.122 18.838 19.000 -0.067 0.000 0.801 149 A HN 0.235 nan 8.150 nan 0.000 0.452 150 A N -1.665 121.065 122.820 -0.149 0.000 2.423 150 A HA 0.339 4.658 4.320 -0.001 0.000 0.246 150 A C 0.431 178.029 177.584 0.024 0.000 1.278 150 A CA 0.030 52.038 52.037 -0.049 0.000 0.903 150 A CB -0.488 18.511 19.000 -0.002 0.000 0.997 150 A HN 0.554 nan 8.150 nan 0.000 0.510 151 H N -1.221 117.897 119.070 0.080 0.000 2.626 151 H HA -0.144 4.412 4.556 -0.001 0.000 0.317 151 H C 1.200 176.570 175.328 0.070 0.000 1.140 151 H CA 0.630 56.729 56.048 0.086 0.000 1.134 151 H CB -2.041 27.748 29.762 0.045 0.000 1.486 151 H HN 0.297 nan 8.280 nan 0.000 0.417 152 V N -0.051 119.951 119.914 0.146 0.000 2.407 152 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 152 V C 2.647 178.830 176.094 0.149 0.000 1.055 152 V CA 2.076 64.401 62.300 0.041 0.000 1.049 152 V CB -0.578 31.136 31.823 -0.182 0.000 0.662 152 V HN 0.723 nan 8.190 nan 0.000 0.455 153 A N -0.179 122.847 122.820 0.343 0.000 1.933 153 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 153 A C 2.114 179.717 177.584 0.032 0.000 1.175 153 A CA 1.922 54.047 52.037 0.148 0.000 0.628 153 A CB -0.489 18.529 19.000 0.029 0.000 0.814 153 A HN 0.536 nan 8.150 nan 0.000 0.444 154 E N 0.012 120.257 120.200 0.074 0.000 2.085 154 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 154 E C 2.256 178.854 176.600 -0.004 0.000 0.994 154 E CA 1.880 58.298 56.400 0.030 0.000 0.801 154 E CB -0.250 29.481 29.700 0.051 0.000 0.743 154 E HN 0.782 nan 8.360 nan 0.000 0.453 155 Q N -0.322 119.474 119.800 -0.006 0.000 2.083 155 Q HA -0.035 4.305 4.340 -0.001 0.000 0.198 155 Q C 2.299 178.277 176.000 -0.037 0.000 0.969 155 Q CA 0.813 56.597 55.803 -0.032 0.000 0.838 155 Q CB -0.062 28.639 28.738 -0.062 0.000 0.900 155 Q HN 0.276 nan 8.270 nan 0.000 0.436 156 L N 0.392 121.572 121.223 -0.072 0.000 2.083 156 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 156 L C 2.679 179.558 176.870 0.014 0.000 1.083 156 L CA 1.124 55.919 54.840 -0.075 0.000 0.752 156 L CB -0.326 41.613 42.059 -0.201 0.000 0.899 156 L HN 0.194 nan 8.230 nan 0.000 0.433 157 R N 0.179 120.658 120.500 -0.035 0.000 2.081 157 R HA -0.198 4.141 4.340 -0.001 0.000 0.235 157 R C 2.335 178.585 176.300 -0.084 0.000 1.131 157 R CA 1.494 57.552 56.100 -0.070 0.000 0.960 157 R CB -0.257 29.991 30.300 -0.087 0.000 0.856 157 R HN 0.342 nan 8.270 nan 0.000 0.436 158 A N 0.229 123.025 122.820 -0.040 0.000 1.883 158 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 158 A C 2.056 179.644 177.584 0.006 0.000 1.186 158 A CA 1.589 53.608 52.037 -0.031 0.000 0.624 158 A CB -1.006 17.991 19.000 -0.005 0.000 0.822 158 A HN 0.665 nan 8.150 nan 0.000 0.444 159 Y N 0.423 120.690 120.300 -0.055 0.000 2.145 159 Y HA -0.134 4.416 4.550 -0.001 0.000 0.286 159 Y C 1.905 177.823 175.900 0.030 0.000 1.145 159 Y CA 1.903 59.997 58.100 -0.009 0.000 1.148 159 Y CB -0.324 38.116 38.460 -0.033 0.000 0.981 159 Y HN 0.197 nan 8.280 nan 0.000 0.507 160 L N 0.083 121.269 121.223 -0.061 0.000 2.141 160 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 160 L C 2.098 178.850 176.870 -0.197 0.000 1.094 160 L CA 1.658 56.451 54.840 -0.078 0.000 0.763 160 L CB -0.402 41.736 42.059 0.131 0.000 0.908 160 L HN 0.302 nan 8.230 nan 0.000 0.437 161 E N -0.708 119.253 120.200 -0.398 0.000 2.400 161 E HA 0.032 4.381 4.350 -0.001 0.000 0.195 161 E C 1.619 178.071 176.600 -0.246 0.000 1.012 161 E CA 0.481 56.516 56.400 -0.607 0.000 0.875 161 E CB 0.330 29.601 29.700 -0.715 0.000 0.859 161 E HN 0.509 nan 8.360 nan 0.000 0.498 162 G N 0.839 109.540 108.800 -0.165 0.000 2.754 162 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.210 162 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.210 162 G C 1.314 176.193 174.900 -0.036 0.000 2.092 162 G CA 0.622 45.679 45.100 -0.072 0.000 0.766 162 G HN 0.157 nan 8.290 nan 0.000 0.745 163 T N -0.413 114.141 114.554 0.001 0.000 2.699 163 T HA -0.256 4.093 4.350 -0.001 0.000 0.268 163 T C 2.374 177.121 174.700 0.078 0.000 1.036 163 T CA 2.494 64.680 62.100 0.144 0.000 1.147 163 T CB -0.925 68.091 68.868 0.248 0.000 0.862 163 T HN 0.377 nan 8.240 nan 0.000 0.446 164 c N 0.624 119.025 118.600 -0.332 0.000 2.398 164 c HA -0.045 4.524 4.570 -0.001 0.000 0.276 164 c C 2.739 176.854 174.090 0.042 0.000 1.222 164 c CA 1.190 57.391 56.329 -0.213 0.000 1.746 164 c CB -1.376 40.873 42.510 -0.434 0.000 2.039 164 c HN 0.523 nan 8.230 nan 0.000 0.470 165 V N 0.889 120.823 119.914 0.032 0.000 2.307 165 V HA -0.199 3.921 4.120 -0.001 0.000 0.245 165 V C 2.410 178.510 176.094 0.009 0.000 1.045 165 V CA 2.435 64.777 62.300 0.071 0.000 1.024 165 V CB -0.969 30.928 31.823 0.123 0.000 0.651 165 V HN 0.598 nan 8.190 nan 0.000 0.449 166 E N -0.874 119.328 120.200 0.003 0.000 2.065 166 E HA -0.289 4.060 4.350 -0.001 0.000 0.201 166 E C 2.007 178.443 176.600 -0.272 0.000 1.016 166 E CA 2.271 58.606 56.400 -0.109 0.000 0.818 166 E CB -0.257 29.398 29.700 -0.075 0.000 0.749 166 E HN 0.727 nan 8.360 nan 0.000 0.453 167 W N 0.251 121.436 121.300 -0.192 0.000 2.523 167 W HA 0.025 4.684 4.660 -0.001 0.000 0.278 167 W C 2.049 178.174 176.519 -0.657 0.000 1.236 167 W CA -0.140 56.943 57.345 -0.437 0.000 1.306 167 W CB -0.377 28.899 29.460 -0.306 0.000 1.101 167 W HN 0.100 nan 8.180 nan 0.000 0.577 168 L N 1.424 122.585 121.223 -0.104 0.000 2.013 168 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 168 L C 2.290 178.952 176.870 -0.346 0.000 1.073 168 L CA 1.963 56.730 54.840 -0.121 0.000 0.753 168 L CB -0.930 41.096 42.059 -0.055 0.000 0.890 168 L HN -0.039 nan 8.230 nan 0.000 0.432 169 R N -0.877 119.414 120.500 -0.348 0.000 2.083 169 R HA -0.194 4.146 4.340 -0.001 0.000 0.237 169 R C 2.473 178.563 176.300 -0.351 0.000 1.137 169 R CA 1.720 57.589 56.100 -0.385 0.000 0.951 169 R CB -0.572 29.657 30.300 -0.117 0.000 0.851 169 R HN 0.409 nan 8.270 nan 0.000 0.434 170 R N 0.281 120.531 120.500 -0.416 0.000 2.091 170 R HA -0.182 4.158 4.340 -0.001 0.000 0.238 170 R C 1.975 178.125 176.300 -0.249 0.000 1.136 170 R CA 1.648 57.509 56.100 -0.398 0.000 0.959 170 R CB -0.214 29.689 30.300 -0.662 0.000 0.856 170 R HN 0.227 nan 8.270 nan 0.000 0.437 171 Y N 0.980 121.168 120.300 -0.187 0.000 2.145 171 Y HA -0.170 4.380 4.550 -0.001 0.000 0.286 171 Y C 2.317 177.860 175.900 -0.594 0.000 1.145 171 Y CA 0.910 58.820 58.100 -0.317 0.000 1.148 171 Y CB -0.870 37.398 38.460 -0.320 0.000 0.981 171 Y HN 0.014 nan 8.280 nan 0.000 0.507 172 L N -0.156 120.804 121.223 -0.437 0.000 2.081 172 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 172 L C 2.228 178.920 176.870 -0.297 0.000 1.080 172 L CA 1.677 56.189 54.840 -0.547 0.000 0.754 172 L CB -0.537 40.932 42.059 -0.984 0.000 0.893 172 L HN 0.287 nan 8.230 nan 0.000 0.433 173 E N -0.052 120.048 120.200 -0.167 0.000 2.028 173 E HA -0.152 4.198 4.350 -0.001 0.000 0.190 173 E C 1.921 178.476 176.600 -0.075 0.000 0.984 173 E CA 1.165 57.545 56.400 -0.032 0.000 0.800 173 E CB -0.147 29.560 29.700 0.010 0.000 0.758 173 E HN 0.552 nan 8.360 nan 0.000 0.448 174 N N -0.033 118.618 118.700 -0.081 0.000 2.166 174 N HA -0.097 4.642 4.740 -0.001 0.000 0.186 174 N C 1.378 176.858 175.510 -0.050 0.000 1.019 174 N CA 0.840 53.891 53.050 0.002 0.000 0.856 174 N CB 0.036 38.610 38.487 0.145 0.000 0.993 174 N HN 0.066 nan 8.380 nan 0.000 0.426 175 G N 1.063 109.630 108.800 -0.387 0.000 3.805 175 G HA2 0.027 3.986 3.960 -0.001 0.000 0.290 175 G HA3 0.027 3.986 3.960 -0.001 0.000 0.290 175 G C 1.006 175.618 174.900 -0.481 0.000 1.077 175 G CA -0.382 44.302 45.100 -0.693 0.000 0.852 175 G HN 0.272 nan 8.290 nan 0.000 0.531 176 K N 0.385 120.638 120.400 -0.245 0.000 2.160 176 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 176 K C 1.704 178.257 176.600 -0.079 0.000 1.047 176 K CA 1.653 57.863 56.287 -0.128 0.000 0.930 176 K CB -0.120 32.361 32.500 -0.033 0.000 0.720 176 K HN 0.346 nan 8.250 nan 0.000 0.450 177 E N 0.227 120.390 120.200 -0.061 0.000 2.153 177 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 177 E C 0.979 177.563 176.600 -0.027 0.000 0.988 177 E CA 1.630 58.020 56.400 -0.016 0.000 0.811 177 E CB 0.136 29.845 29.700 0.014 0.000 0.746 177 E HN 0.522 nan 8.360 nan 0.000 0.466 178 T N 0.138 114.642 114.554 -0.083 0.000 3.004 178 T HA 0.110 4.459 4.350 -0.001 0.000 0.243 178 T C 1.762 176.383 174.700 -0.130 0.000 1.020 178 T CA 0.234 62.279 62.100 -0.090 0.000 1.145 178 T CB 0.062 68.936 68.868 0.010 0.000 0.876 178 T HN 0.085 nan 8.240 nan 0.000 0.449 179 L N 0.801 121.909 121.223 -0.193 0.000 2.341 179 L HA 0.175 4.515 4.340 -0.001 0.000 0.214 179 L C 1.908 178.822 176.870 0.073 0.000 1.115 179 L CA 0.903 55.692 54.840 -0.085 0.000 0.820 179 L CB -0.297 41.571 42.059 -0.318 0.000 0.944 179 L HN 0.210 nan 8.230 nan 0.000 0.452 180 Q N 0.703 120.528 119.800 0.041 0.000 2.189 180 Q HA 0.127 4.467 4.340 -0.001 0.000 0.221 180 Q C 0.121 176.215 176.000 0.157 0.000 0.848 180 Q CA -0.234 55.653 55.803 0.140 0.000 1.007 180 Q CB 0.528 29.336 28.738 0.116 0.000 1.116 180 Q HN 0.433 nan 8.270 nan 0.000 0.481 181 R N -0.162 120.436 120.500 0.163 0.000 2.500 181 R HA 0.459 4.799 4.340 -0.001 0.000 0.277 181 R C -0.888 175.578 176.300 0.277 0.000 1.026 181 R CA -0.235 55.967 56.100 0.170 0.000 1.058 181 R CB 0.975 31.340 30.300 0.107 0.000 1.078 181 R HN -0.274 nan 8.270 nan 0.000 0.509 182 T N 2.025 116.723 114.554 0.240 0.000 2.833 182 T HA 0.185 4.535 4.350 -0.001 0.000 0.297 182 T C -1.394 173.474 174.700 0.280 0.000 1.015 182 T CA -0.794 61.484 62.100 0.296 0.000 0.963 182 T CB 1.168 70.171 68.868 0.224 0.000 0.955 182 T HN 0.490 nan 8.240 nan 0.000 0.449 183 D N 3.015 123.628 120.400 0.356 0.000 2.428 183 D HA 0.475 5.114 4.640 -0.001 0.000 0.221 183 D C 0.297 176.726 176.300 0.215 0.000 1.123 183 D CA -0.264 53.894 54.000 0.264 0.000 0.869 183 D CB 0.835 41.792 40.800 0.262 0.000 1.032 183 D HN 0.700 nan 8.370 nan 0.000 0.506 184 A N 4.206 127.113 122.820 0.146 0.000 2.511 184 A HA 0.351 4.670 4.320 -0.001 0.000 0.242 184 A C -2.014 175.575 177.584 0.009 0.000 1.069 184 A CA -0.929 51.136 52.037 0.045 0.000 0.763 184 A CB -0.114 18.938 19.000 0.086 0.000 1.001 184 A HN 0.307 nan 8.150 nan 0.000 0.498 185 P HA 0.149 nan 4.420 nan 0.000 0.268 185 P C -0.793 176.571 177.300 0.107 0.000 1.205 185 P CA -0.068 63.074 63.100 0.069 0.000 0.771 185 P CB 0.454 32.095 31.700 -0.098 0.000 0.858 186 K N 1.828 122.332 120.400 0.173 0.000 2.248 186 K HA 0.392 4.711 4.320 -0.001 0.000 0.281 186 K C 0.359 177.088 176.600 0.214 0.000 1.054 186 K CA -0.082 56.299 56.287 0.157 0.000 0.903 186 K CB 0.126 32.712 32.500 0.142 0.000 1.077 186 K HN 0.475 nan 8.250 nan 0.000 0.474 187 T N 0.905 115.570 114.554 0.184 0.000 2.888 187 T HA 0.671 5.021 4.350 -0.001 0.000 0.284 187 T C -0.403 174.469 174.700 0.286 0.000 1.017 187 T CA -0.809 61.416 62.100 0.208 0.000 1.022 187 T CB 1.259 70.191 68.868 0.108 0.000 1.013 187 T HN 0.738 nan 8.240 nan 0.000 0.465 188 H N 0.975 120.174 119.070 0.216 0.000 2.932 188 H HA 0.588 5.144 4.556 -0.001 0.000 0.307 188 H C -1.984 173.552 175.328 0.346 0.000 1.391 188 H CA -1.247 54.926 56.048 0.209 0.000 1.130 188 H CB 1.670 31.512 29.762 0.132 0.000 1.836 188 H HN 0.772 nan 8.280 nan 0.000 0.522 189 M N 1.976 121.807 119.600 0.385 0.000 2.464 189 M HA 0.395 4.875 4.480 -0.001 0.000 0.308 189 M C -1.039 175.601 176.300 0.566 0.000 1.127 189 M CA -0.505 55.060 55.300 0.442 0.000 0.913 189 M CB 2.294 35.220 32.600 0.543 0.000 1.689 189 M HN 0.900 nan 8.290 nan 0.000 0.445 190 T N -0.573 114.219 114.554 0.398 0.000 2.908 190 T HA 0.506 4.855 4.350 -0.001 0.000 0.290 190 T C -1.115 173.465 174.700 -0.200 0.000 1.034 190 T CA -0.658 61.568 62.100 0.209 0.000 1.010 190 T CB 1.543 70.572 68.868 0.269 0.000 1.068 190 T HN 0.755 nan 8.240 nan 0.000 0.481 191 H N 1.678 120.352 119.070 -0.660 0.000 2.744 191 H HA 0.368 4.923 4.556 -0.001 0.000 0.339 191 H C -1.367 173.498 175.328 -0.771 0.000 1.004 191 H CA -0.467 55.051 56.048 -0.884 0.000 1.257 191 H CB 1.030 29.872 29.762 -1.534 0.000 1.552 191 H HN 0.743 nan 8.280 nan 0.000 0.522 192 H N 2.603 121.400 119.070 -0.454 0.000 2.759 192 H HA 0.328 4.884 4.556 -0.001 0.000 0.354 192 H C -0.608 174.522 175.328 -0.329 0.000 1.074 192 H CA -0.537 55.363 56.048 -0.247 0.000 1.226 192 H CB 1.992 31.655 29.762 -0.166 0.000 1.648 192 H HN 0.713 nan 8.280 nan 0.000 0.529 193 A N 3.187 125.974 122.820 -0.055 0.000 2.396 193 A HA 0.238 4.558 4.320 -0.001 0.000 0.279 193 A C 1.263 178.790 177.584 -0.095 0.000 1.165 193 A CA -0.351 51.627 52.037 -0.099 0.000 0.824 193 A CB 0.108 19.100 19.000 -0.013 0.000 1.100 193 A HN 0.575 nan 8.150 nan 0.000 0.516 194 V N 2.674 122.496 119.914 -0.153 0.000 2.343 194 V HA -0.120 3.999 4.120 -0.001 0.000 0.247 194 V C 1.480 177.525 176.094 -0.082 0.000 1.051 194 V CA 2.426 64.648 62.300 -0.130 0.000 1.036 194 V CB -0.739 30.977 31.823 -0.178 0.000 0.654 194 V HN 1.140 nan 8.190 nan 0.000 0.451 195 S N -1.233 114.417 115.700 -0.085 0.000 2.930 195 S HA 0.166 4.636 4.470 -0.001 0.000 0.306 195 S C 0.260 174.866 174.600 0.010 0.000 1.238 195 S CA 0.073 58.272 58.200 -0.002 0.000 1.000 195 S CB 0.863 64.118 63.200 0.091 0.000 1.342 195 S HN 0.305 nan 8.310 nan 0.000 0.575 196 D N 0.468 120.919 120.400 0.085 0.000 2.340 196 D HA -0.039 4.600 4.640 -0.001 0.000 0.220 196 D C 1.009 177.379 176.300 0.117 0.000 1.039 196 D CA 0.915 54.964 54.000 0.081 0.000 0.866 196 D CB -0.544 40.301 40.800 0.076 0.000 0.913 196 D HN 0.822 nan 8.370 nan 0.000 0.523 197 H N -1.389 117.672 119.070 -0.014 0.000 3.233 197 H HA 0.466 5.021 4.556 -0.001 0.000 0.263 197 H C -0.432 174.879 175.328 -0.030 0.000 1.168 197 H CA -0.342 55.698 56.048 -0.014 0.000 1.159 197 H CB 0.628 30.383 29.762 -0.012 0.000 1.593 197 H HN 0.051 nan 8.280 nan 0.000 0.580 198 E N 0.303 120.237 120.200 -0.444 0.000 2.412 198 E HA 0.721 5.070 4.350 -0.001 0.000 0.279 198 E C -1.590 174.825 176.600 -0.308 0.000 0.984 198 E CA -0.964 55.183 56.400 -0.422 0.000 0.788 198 E CB 2.899 32.246 29.700 -0.589 0.000 1.277 198 E HN 0.357 nan 8.360 nan 0.000 0.455 199 A N 0.902 123.513 122.820 -0.348 0.000 2.549 199 A HA 0.622 4.941 4.320 -0.001 0.000 0.297 199 A C -0.974 176.286 177.584 -0.541 0.000 1.061 199 A CA -0.652 51.100 52.037 -0.476 0.000 0.690 199 A CB 1.859 20.450 19.000 -0.681 0.000 1.287 199 A HN 0.380 nan 8.150 nan 0.000 0.402 200 T N 2.091 116.331 114.554 -0.524 0.000 2.780 200 T HA 0.453 4.802 4.350 -0.001 0.000 0.294 200 T C -0.550 173.803 174.700 -0.579 0.000 0.949 200 T CA 0.073 61.894 62.100 -0.466 0.000 1.074 200 T CB 0.372 69.058 68.868 -0.303 0.000 0.910 200 T HN 0.405 nan 8.240 nan 0.000 0.501 201 L N 4.238 125.108 121.223 -0.588 0.000 2.265 201 L HA 0.484 4.823 4.340 -0.001 0.000 0.289 201 L C 0.177 176.891 176.870 -0.259 0.000 1.033 201 L CA -0.308 54.230 54.840 -0.503 0.000 0.814 201 L CB 0.815 42.454 42.059 -0.700 0.000 1.203 201 L HN 0.508 nan 8.230 nan 0.000 0.423 202 R N 3.842 124.299 120.500 -0.072 0.000 2.343 202 R HA 0.453 4.792 4.340 -0.001 0.000 0.320 202 R C -1.263 175.130 176.300 0.155 0.000 0.956 202 R CA -0.441 55.644 56.100 -0.026 0.000 0.836 202 R CB 1.128 31.220 30.300 -0.347 0.000 1.151 202 R HN 0.708 nan 8.270 nan 0.000 0.450 203 c N 6.434 125.191 118.600 0.261 0.000 2.285 203 c HA 0.517 5.086 4.570 -0.001 0.000 0.335 203 c C -0.951 173.117 174.090 -0.036 0.000 1.267 203 c CA -0.613 55.785 56.329 0.114 0.000 1.762 203 c CB -0.492 41.950 42.510 -0.114 0.000 2.365 203 c HN 0.882 nan 8.230 nan 0.000 0.527 204 W N 4.211 125.469 121.300 -0.070 0.000 2.520 204 W HA 0.614 5.273 4.660 -0.001 0.000 0.323 204 W C -0.043 176.503 176.519 0.044 0.000 1.062 204 W CA -0.391 56.932 57.345 -0.037 0.000 1.215 204 W CB 1.441 30.664 29.460 -0.395 0.000 1.340 204 W HN 0.894 nan 8.180 nan 0.000 0.516 205 A N 4.652 127.724 122.820 0.420 0.000 2.319 205 A HA 0.869 5.188 4.320 -0.001 0.000 0.310 205 A C -1.366 176.582 177.584 0.607 0.000 1.152 205 A CA -0.564 51.705 52.037 0.387 0.000 0.783 205 A CB 0.585 19.689 19.000 0.173 0.000 1.184 205 A HN 0.699 nan 8.150 nan 0.000 0.474 206 L N 1.251 122.775 121.223 0.502 0.000 2.354 206 L HA 0.599 4.939 4.340 -0.001 0.000 0.264 206 L C 0.934 177.963 176.870 0.264 0.000 1.008 206 L CA -0.788 54.276 54.840 0.374 0.000 0.819 206 L CB 2.045 44.272 42.059 0.280 0.000 1.339 206 L HN 0.922 nan 8.230 nan 0.000 0.420 207 S N 1.457 117.202 115.700 0.074 0.000 3.614 207 S HA -0.213 4.256 4.470 -0.001 0.000 0.360 207 S C -0.342 174.323 174.600 0.109 0.000 1.023 207 S CA 0.775 58.995 58.200 0.033 0.000 1.114 207 S CB -1.246 61.993 63.200 0.064 0.000 0.907 207 S HN 0.485 nan 8.310 nan 0.000 0.470 208 F N -0.486 119.549 119.950 0.142 0.000 2.483 208 F HA 0.859 5.386 4.527 -0.001 0.000 0.329 208 F C -0.570 175.447 175.800 0.361 0.000 1.064 208 F CA -1.402 56.655 58.000 0.095 0.000 0.986 208 F CB 0.765 39.646 39.000 -0.199 0.000 1.218 208 F HN 0.140 nan 8.300 nan 0.000 0.484 209 Y N 1.695 122.299 120.300 0.506 0.000 2.480 209 Y HA 0.491 5.041 4.550 -0.001 0.000 0.329 209 Y C -3.027 173.189 175.900 0.527 0.000 1.127 209 Y CA -2.297 56.115 58.100 0.519 0.000 1.037 209 Y CB 2.267 40.938 38.460 0.352 0.000 1.320 209 Y HN 0.445 nan 8.280 nan 0.000 0.446 210 P HA 0.283 nan 4.420 nan 0.000 0.286 210 P C -0.086 177.149 177.300 -0.107 0.000 1.293 210 P CA 0.539 63.194 63.100 -0.741 0.000 0.770 210 P CB 0.750 32.080 31.700 -0.616 0.000 1.206 211 A N -0.882 121.646 122.820 -0.487 0.000 1.972 211 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 211 A C 1.048 178.589 177.584 -0.073 0.000 1.169 211 A CA 1.129 52.840 52.037 -0.542 0.000 0.635 211 A CB -1.287 17.017 19.000 -1.161 0.000 0.810 211 A HN 0.583 nan 8.150 nan 0.000 0.446 212 E N -0.132 119.968 120.200 -0.166 0.000 2.585 212 E HA 0.289 4.639 4.350 -0.001 0.000 0.252 212 E C -0.534 175.994 176.600 -0.120 0.000 0.981 212 E CA 0.605 56.914 56.400 -0.152 0.000 0.943 212 E CB -0.144 29.433 29.700 -0.205 0.000 0.923 212 E HN 0.415 nan 8.360 nan 0.000 0.486 213 I N 3.084 123.583 120.570 -0.119 0.000 2.908 213 I HA 0.276 4.445 4.170 -0.001 0.000 0.300 213 I C -1.314 174.725 176.117 -0.129 0.000 1.385 213 I CA -0.441 60.766 61.300 -0.155 0.000 1.004 213 I CB 2.313 40.086 38.000 -0.378 0.000 1.309 213 I HN 0.398 nan 8.210 nan 0.000 0.449 214 T N 6.685 121.168 114.554 -0.118 0.000 2.815 214 T HA 0.535 4.884 4.350 -0.001 0.000 0.289 214 T C -1.090 173.557 174.700 -0.088 0.000 1.000 214 T CA -0.271 61.776 62.100 -0.089 0.000 0.958 214 T CB 1.100 69.926 68.868 -0.070 0.000 0.944 214 T HN 0.255 nan 8.240 nan 0.000 0.442 215 L N 3.684 124.858 121.223 -0.082 0.000 2.343 215 L HA 0.749 5.088 4.340 -0.001 0.000 0.278 215 L C -0.287 176.545 176.870 -0.064 0.000 0.996 215 L CA 0.091 54.878 54.840 -0.089 0.000 0.831 215 L CB 1.702 43.711 42.059 -0.084 0.000 1.232 215 L HN 0.664 nan 8.230 nan 0.000 0.413 216 T N 3.347 117.852 114.554 -0.081 0.000 2.916 216 T HA 0.536 4.885 4.350 -0.001 0.000 0.305 216 T C -1.770 172.930 174.700 -0.001 0.000 1.119 216 T CA -0.270 61.826 62.100 -0.006 0.000 1.008 216 T CB 0.650 69.521 68.868 0.005 0.000 1.129 216 T HN 0.450 nan 8.240 nan 0.000 0.480 217 W N 2.503 123.889 121.300 0.144 0.000 2.520 217 W HA 0.644 5.303 4.660 -0.001 0.000 0.323 217 W C 0.153 176.784 176.519 0.187 0.000 1.062 217 W CA -0.540 56.930 57.345 0.209 0.000 1.215 217 W CB 1.562 31.132 29.460 0.183 0.000 1.340 217 W HN 0.498 nan 8.180 nan 0.000 0.516 218 Q N 2.410 122.539 119.800 0.549 0.000 2.394 218 Q HA 0.510 4.849 4.340 -0.001 0.000 0.273 218 Q C -0.808 175.331 176.000 0.231 0.000 1.089 218 Q CA -1.304 54.681 55.803 0.303 0.000 0.812 218 Q CB 3.044 31.899 28.738 0.197 0.000 1.353 218 Q HN 0.358 nan 8.270 nan 0.000 0.438 219 R N 1.633 122.129 120.500 -0.008 0.000 2.360 219 R HA 0.163 4.502 4.340 -0.001 0.000 0.318 219 R C -1.035 175.174 176.300 -0.153 0.000 0.950 219 R CA -0.195 55.717 56.100 -0.313 0.000 0.837 219 R CB 0.626 30.589 30.300 -0.562 0.000 1.165 219 R HN 0.653 nan 8.270 nan 0.000 0.458 220 D N 3.481 123.812 120.400 -0.115 0.000 2.811 220 D HA -0.195 4.445 4.640 -0.001 0.000 0.231 220 D C 0.742 177.037 176.300 -0.009 0.000 1.157 220 D CA 2.040 56.013 54.000 -0.045 0.000 0.716 220 D CB -0.984 39.781 40.800 -0.058 0.000 1.077 220 D HN 1.064 nan 8.370 nan 0.000 0.428 221 G N -0.296 108.518 108.800 0.023 0.000 2.159 221 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.256 221 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.256 221 G C 0.037 174.934 174.900 -0.006 0.000 0.977 221 G CA 0.583 45.697 45.100 0.024 0.000 0.652 221 G HN 0.748 nan 8.290 nan 0.000 0.531 222 E N 0.338 120.533 120.200 -0.007 0.000 2.179 222 E HA 0.589 4.938 4.350 -0.001 0.000 0.275 222 E C 0.012 176.619 176.600 0.010 0.000 0.945 222 E CA -0.167 56.227 56.400 -0.010 0.000 0.792 222 E CB 1.135 30.826 29.700 -0.014 0.000 1.125 222 E HN 0.462 nan 8.360 nan 0.000 0.397 223 D N 3.362 123.765 120.400 0.004 0.000 2.455 223 D HA 0.012 4.651 4.640 -0.001 0.000 0.241 223 D C 0.194 176.531 176.300 0.061 0.000 1.138 223 D CA -0.227 53.790 54.000 0.028 0.000 0.877 223 D CB 0.522 nan 40.800 nan 0.000 1.187 223 D HN 0.478 nan 8.370 nan 0.000 0.451 224 Q N 1.483 121.352 119.800 0.115 0.000 2.341 224 Q HA 0.125 4.465 4.340 -0.001 0.000 0.325 224 Q C 1.769 177.831 176.000 0.104 0.000 0.920 224 Q CA -0.002 55.876 55.803 0.124 0.000 1.065 224 Q CB 0.051 28.910 28.738 0.202 0.000 1.218 224 Q HN 0.760 nan 8.270 nan 0.000 0.434 225 T N 0.268 114.863 114.554 0.070 0.000 2.635 225 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 225 T C 1.585 176.309 174.700 0.040 0.000 1.040 225 T CA 1.487 63.617 62.100 0.051 0.000 1.156 225 T CB 0.147 69.031 68.868 0.027 0.000 0.863 225 T HN 0.223 nan 8.240 nan 0.000 0.430 226 Q N 0.795 120.615 119.800 0.032 0.000 2.436 226 Q HA 0.013 4.353 4.340 -0.001 0.000 0.209 226 Q C 0.841 176.856 176.000 0.024 0.000 0.965 226 Q CA 0.853 56.670 55.803 0.023 0.000 0.910 226 Q CB 0.214 28.962 28.738 0.017 0.000 0.980 226 Q HN 0.530 nan 8.270 nan 0.000 0.491 227 D N -0.738 119.685 120.400 0.037 0.000 2.720 227 D HA 0.129 4.768 4.640 -0.001 0.000 0.285 227 D C -0.653 175.663 176.300 0.028 0.000 1.359 227 D CA 0.086 54.102 54.000 0.028 0.000 0.818 227 D CB 0.951 41.771 40.800 0.034 0.000 1.108 227 D HN -0.055 nan 8.370 nan 0.000 0.474 228 T N 0.784 115.368 114.554 0.050 0.000 2.807 228 T HA 0.179 4.528 4.350 -0.001 0.000 0.279 228 T C -0.211 174.524 174.700 0.059 0.000 0.993 228 T CA -0.517 61.630 62.100 0.079 0.000 0.970 228 T CB 2.711 71.678 68.868 0.166 0.000 0.950 228 T HN -0.032 nan 8.240 nan 0.000 0.441 229 E N 3.133 123.377 120.200 0.074 0.000 2.089 229 E HA 0.385 4.734 4.350 -0.001 0.000 0.284 229 E C -1.235 175.378 176.600 0.023 0.000 1.023 229 E CA -0.637 55.803 56.400 0.068 0.000 0.819 229 E CB 0.448 30.235 29.700 0.145 0.000 1.076 229 E HN 0.286 nan 8.360 nan 0.000 0.396 230 L N 6.537 127.698 121.223 -0.104 0.000 2.325 230 L HA 0.329 4.668 4.340 -0.001 0.000 0.281 230 L C -0.781 175.861 176.870 -0.381 0.000 1.004 230 L CA -0.848 53.862 54.840 -0.217 0.000 0.823 230 L CB 1.545 43.542 42.059 -0.102 0.000 1.236 230 L HN 0.378 nan 8.230 nan 0.000 0.415 231 V N 1.590 121.090 119.914 -0.691 0.000 2.904 231 V HA 0.513 4.632 4.120 -0.001 0.000 0.305 231 V C 0.262 176.146 176.094 -0.350 0.000 1.067 231 V CA -0.838 61.092 62.300 -0.616 0.000 1.044 231 V CB 1.309 32.546 31.823 -0.976 0.000 1.050 231 V HN 0.913 nan 8.190 nan 0.000 0.475 232 E N 1.672 121.738 120.200 -0.224 0.000 2.415 232 E HA 0.105 4.454 4.350 -0.001 0.000 0.263 232 E C -0.066 176.489 176.600 -0.075 0.000 0.995 232 E CA -0.307 56.021 56.400 -0.121 0.000 0.915 232 E CB 0.524 30.176 29.700 -0.080 0.000 0.951 232 E HN 0.889 nan 8.360 nan 0.000 0.449 233 T N 5.430 119.976 114.554 -0.014 0.000 2.905 233 T HA 0.002 4.351 4.350 -0.001 0.000 0.299 233 T C 0.093 174.873 174.700 0.134 0.000 1.024 233 T CA 0.419 62.577 62.100 0.096 0.000 1.151 233 T CB 0.036 68.971 68.868 0.111 0.000 0.987 233 T HN 0.484 nan 8.240 nan 0.000 0.535 234 R N 3.092 123.712 120.500 0.200 0.000 2.744 234 R HA 0.569 4.908 4.340 -0.001 0.000 0.279 234 R C -3.315 173.099 176.300 0.190 0.000 0.977 234 R CA -2.504 53.703 56.100 0.179 0.000 0.906 234 R CB 1.537 31.897 30.300 0.100 0.000 1.197 234 R HN 0.254 nan 8.270 nan 0.000 0.463 235 P HA 0.088 nan 4.420 nan 0.000 0.276 235 P C -0.000 177.201 177.300 -0.164 0.000 1.235 235 P CA -0.139 62.831 63.100 -0.215 0.000 0.772 235 P CB 1.657 33.260 31.700 -0.161 0.000 0.871 236 A N 3.342 126.015 122.820 -0.244 0.000 2.016 236 A HA 0.261 4.580 4.320 -0.001 0.000 0.217 236 A C 1.693 179.207 177.584 -0.117 0.000 1.162 236 A CA 1.532 53.490 52.037 -0.132 0.000 0.662 236 A CB -1.199 17.722 19.000 -0.131 0.000 0.812 236 A HN 0.682 nan 8.150 nan 0.000 0.450 237 G N -0.209 108.492 108.800 -0.165 0.000 2.218 237 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 237 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 237 G C 0.309 175.141 174.900 -0.113 0.000 0.994 237 G CA 0.689 45.719 45.100 -0.117 0.000 0.637 237 G HN 0.784 nan 8.290 nan 0.000 0.505 238 D N 0.168 120.491 120.400 -0.129 0.000 2.424 238 D HA 0.440 5.080 4.640 -0.001 0.000 0.220 238 D C 1.614 177.841 176.300 -0.121 0.000 1.150 238 D CA 0.307 54.246 54.000 -0.102 0.000 0.831 238 D CB -0.284 40.470 40.800 -0.077 0.000 0.981 238 D HN 1.582 nan 8.370 nan 0.000 0.500 239 G N 0.212 108.905 108.800 -0.179 0.000 2.157 239 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.248 239 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.248 239 G C 0.429 175.199 174.900 -0.216 0.000 0.979 239 G CA 0.505 45.498 45.100 -0.180 0.000 0.650 239 G HN 0.812 nan 8.290 nan 0.000 0.529 240 T N -1.940 112.434 114.554 -0.300 0.000 2.938 240 T HA 0.841 5.190 4.350 -0.001 0.000 0.285 240 T C -0.235 174.073 174.700 -0.653 0.000 1.028 240 T CA -0.925 61.025 62.100 -0.249 0.000 1.005 240 T CB 2.314 71.120 68.868 -0.104 0.000 1.157 240 T HN 0.417 nan 8.240 nan 0.000 0.550 241 F N -0.219 119.470 119.950 -0.435 0.000 2.618 241 F HA 0.656 5.183 4.527 -0.000 0.000 0.332 241 F C 0.352 175.616 175.800 -0.895 0.000 1.061 241 F CA -0.963 56.669 58.000 -0.612 0.000 0.974 241 F CB 2.242 40.908 39.000 -0.556 0.000 1.310 241 F HN 0.592 nan 8.300 nan 0.000 0.491 242 Q N 0.783 120.488 119.800 -0.158 0.000 2.456 242 Q HA 0.666 5.005 4.340 -0.001 0.000 0.283 242 Q C -1.503 174.720 176.000 0.370 0.000 1.084 242 Q CA -1.344 54.557 55.803 0.163 0.000 0.801 242 Q CB 3.811 32.706 28.738 0.261 0.000 1.434 242 Q HN 0.532 nan 8.270 nan 0.000 0.419 243 K N 1.304 121.984 120.400 0.465 0.000 2.598 243 K HA 0.446 4.766 4.320 -0.001 0.000 0.271 243 K C -2.070 174.614 176.600 0.141 0.000 0.947 243 K CA -0.584 55.824 56.287 0.202 0.000 0.854 243 K CB 1.880 34.510 32.500 0.218 0.000 1.401 243 K HN 0.772 nan 8.250 nan 0.000 0.415 244 W N 1.164 122.374 121.300 -0.150 0.000 3.107 244 W HA 0.806 5.465 4.660 -0.001 0.000 0.331 244 W C -1.891 174.507 176.519 -0.201 0.000 1.204 244 W CA -1.054 56.082 57.345 -0.348 0.000 1.184 244 W CB 1.310 30.172 29.460 -0.996 0.000 1.421 244 W HN 0.668 nan 8.180 nan 0.000 0.544 245 A N 1.604 124.612 122.820 0.313 0.000 2.371 245 A HA 0.896 5.215 4.320 -0.001 0.000 0.311 245 A C -1.182 176.797 177.584 0.658 0.000 1.068 245 A CA -0.557 51.721 52.037 0.403 0.000 0.744 245 A CB 1.329 20.500 19.000 0.285 0.000 1.239 245 A HN 1.232 nan 8.150 nan 0.000 0.435 246 A N 1.190 124.307 122.820 0.496 0.000 2.413 246 A HA 0.866 5.185 4.320 -0.001 0.000 0.307 246 A C -0.401 177.085 177.584 -0.164 0.000 1.087 246 A CA -0.188 51.937 52.037 0.146 0.000 0.750 246 A CB 1.441 20.479 19.000 0.064 0.000 1.296 246 A HN 2.198 nan 8.150 nan 0.000 0.423 247 V N -0.995 118.588 119.914 -0.551 0.000 3.007 247 V HA 0.797 4.916 4.120 -0.001 0.000 0.311 247 V C -0.623 175.133 176.094 -0.564 0.000 1.120 247 V CA -0.870 61.078 62.300 -0.586 0.000 0.980 247 V CB 1.406 32.698 31.823 -0.886 0.000 1.033 247 V HN 0.678 nan 8.190 nan 0.000 0.429 248 V N 3.217 122.886 119.914 -0.409 0.000 2.385 248 V HA 0.451 4.570 4.120 -0.001 0.000 0.269 248 V C -0.027 175.816 176.094 -0.418 0.000 1.043 248 V CA -0.212 61.867 62.300 -0.369 0.000 0.906 248 V CB 1.307 32.993 31.823 -0.228 0.000 0.995 248 V HN 0.735 nan 8.190 nan 0.000 0.467 249 V N 8.325 127.946 119.914 -0.489 0.000 2.384 249 V HA 0.387 4.506 4.120 -0.001 0.000 0.287 249 V C -2.303 173.662 176.094 -0.216 0.000 1.020 249 V CA -2.064 59.970 62.300 -0.444 0.000 0.850 249 V CB 1.887 33.329 31.823 -0.636 0.000 0.987 249 V HN 0.712 nan 8.190 nan 0.000 0.436 250 P HA 0.169 nan 4.420 nan 0.000 0.271 250 P C -0.088 177.209 177.300 -0.005 0.000 1.216 250 P CA -0.094 62.985 63.100 -0.035 0.000 0.776 250 P CB 0.394 32.113 31.700 0.033 0.000 0.881 251 S N 2.089 117.787 115.700 -0.003 0.000 2.810 251 S HA 0.196 4.665 4.470 -0.001 0.000 0.329 251 S C 1.578 176.209 174.600 0.052 0.000 1.231 251 S CA 1.186 59.403 58.200 0.028 0.000 1.042 251 S CB -1.016 62.212 63.200 0.047 0.000 0.756 251 S HN 0.963 nan 8.310 nan 0.000 0.504 252 G N 2.917 111.756 108.800 0.065 0.000 2.159 252 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.256 252 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.256 252 G C 0.286 175.244 174.900 0.096 0.000 0.977 252 G CA 0.372 45.518 45.100 0.076 0.000 0.652 252 G HN 0.710 nan 8.290 nan 0.000 0.531 253 Q N -0.771 119.101 119.800 0.119 0.000 2.194 253 Q HA 0.298 4.638 4.340 -0.001 0.000 0.214 253 Q C 1.729 177.889 176.000 0.266 0.000 0.838 253 Q CA 0.178 56.085 55.803 0.173 0.000 0.972 253 Q CB 0.346 29.205 28.738 0.203 0.000 1.131 253 Q HN 0.511 nan 8.270 nan 0.000 0.498 254 E N 1.664 121.993 120.200 0.215 0.000 2.070 254 E HA -0.291 4.058 4.350 -0.001 0.000 0.197 254 E C 1.787 178.593 176.600 0.344 0.000 1.004 254 E CA 1.990 58.547 56.400 0.261 0.000 0.805 254 E CB -0.058 29.800 29.700 0.263 0.000 0.744 254 E HN 0.447 nan 8.360 nan 0.000 0.451 255 Q N 0.432 120.388 119.800 0.259 0.000 2.364 255 Q HA -0.100 4.240 4.340 -0.001 0.000 0.209 255 Q C 1.610 177.719 176.000 0.183 0.000 0.977 255 Q CA 1.306 57.235 55.803 0.210 0.000 0.885 255 Q CB -0.123 28.698 28.738 0.139 0.000 0.941 255 Q HN 0.146 nan 8.270 nan 0.000 0.464 256 R N -0.817 119.788 120.500 0.174 0.000 2.189 256 R HA 0.035 4.374 4.340 -0.001 0.000 0.218 256 R C -0.161 176.136 176.300 -0.005 0.000 1.074 256 R CA 0.489 56.604 56.100 0.025 0.000 0.991 256 R CB 0.061 30.285 30.300 -0.125 0.000 0.883 256 R HN 0.282 nan 8.270 nan 0.000 0.457 257 Y N 0.502 120.913 120.300 0.185 0.000 2.334 257 Y HA 0.201 4.751 4.550 -0.001 0.000 0.328 257 Y C 0.549 176.713 175.900 0.440 0.000 1.130 257 Y CA -0.546 57.737 58.100 0.305 0.000 1.163 257 Y CB 1.735 40.308 38.460 0.188 0.000 1.207 257 Y HN -0.111 nan 8.280 nan 0.000 0.471 258 T N -0.793 114.128 114.554 0.612 0.000 2.886 258 T HA 0.436 4.786 4.350 -0.001 0.000 0.292 258 T C -1.019 173.629 174.700 -0.086 0.000 1.012 258 T CA -0.863 61.381 62.100 0.239 0.000 0.982 258 T CB 0.962 69.851 68.868 0.035 0.000 1.018 258 T HN 0.782 nan 8.240 nan 0.000 0.451 259 c N 4.471 122.667 118.600 -0.673 0.000 2.330 259 c HA 0.591 5.161 4.570 -0.001 0.000 0.344 259 c C -0.290 173.397 174.090 -0.671 0.000 1.273 259 c CA -0.322 55.398 56.329 -1.015 0.000 1.879 259 c CB -0.828 40.906 42.510 -1.293 0.000 2.376 259 c HN 0.994 nan 8.230 nan 0.000 0.534 260 H N 4.330 123.204 119.070 -0.326 0.000 2.505 260 H HA 0.524 5.080 4.556 -0.001 0.000 0.338 260 H C -0.930 174.300 175.328 -0.162 0.000 1.057 260 H CA -0.417 55.526 56.048 -0.175 0.000 1.202 260 H CB 1.766 31.464 29.762 -0.108 0.000 1.466 260 H HN 0.495 nan 8.280 nan 0.000 0.499 261 V N 4.150 124.041 119.914 -0.038 0.000 2.407 261 V HA 0.208 4.327 4.120 -0.001 0.000 0.291 261 V C -0.369 175.708 176.094 -0.029 0.000 1.018 261 V CA -0.784 61.480 62.300 -0.059 0.000 0.842 261 V CB 1.735 33.511 31.823 -0.079 0.000 0.996 261 V HN 0.732 nan 8.190 nan 0.000 0.426 262 Q N 3.432 123.211 119.800 -0.035 0.000 2.331 262 Q HA 0.735 5.074 4.340 -0.001 0.000 0.267 262 Q C -1.071 174.925 176.000 -0.006 0.000 1.006 262 Q CA -0.649 55.142 55.803 -0.020 0.000 0.818 262 Q CB 2.666 31.384 28.738 -0.035 0.000 1.276 262 Q HN 0.888 nan 8.270 nan 0.000 0.450 263 H N -0.166 118.843 119.070 -0.102 0.000 3.079 263 H HA 0.052 4.607 4.556 -0.000 0.000 0.356 263 H C 0.124 175.418 175.328 -0.057 0.000 1.221 263 H CA -0.380 55.599 56.048 -0.115 0.000 1.185 263 H CB 1.657 31.319 29.762 -0.167 0.000 1.882 263 H HN 0.761 nan 8.280 nan 0.000 0.543 264 E N 2.390 122.272 120.200 -0.530 0.000 2.187 264 E HA -0.165 4.185 4.350 -0.001 0.000 0.199 264 E C 1.380 177.996 176.600 0.027 0.000 1.004 264 E CA 1.706 57.960 56.400 -0.243 0.000 0.813 264 E CB -0.322 29.183 29.700 -0.324 0.000 0.736 264 E HN 0.795 nan 8.360 nan 0.000 0.468 265 G N 0.305 109.299 108.800 0.323 0.000 2.813 265 G HA2 0.064 4.023 3.960 -0.001 0.000 0.209 265 G HA3 0.064 4.023 3.960 -0.001 0.000 0.209 265 G C 0.516 175.524 174.900 0.180 0.000 1.150 265 G CA -0.275 44.999 45.100 0.292 0.000 0.785 265 G HN 0.067 nan 8.290 nan 0.000 0.535 266 L N 0.888 122.206 121.223 0.158 0.000 2.276 266 L HA 0.276 4.615 4.340 -0.001 0.000 0.286 266 L C -1.082 175.821 176.870 0.056 0.000 1.061 266 L CA -1.744 53.149 54.840 0.088 0.000 0.807 266 L CB 1.911 44.013 42.059 0.071 0.000 1.177 266 L HN -0.074 nan 8.230 nan 0.000 0.429 267 P HA -0.116 nan 4.420 nan 0.000 0.215 267 P C -0.580 176.733 177.300 0.022 0.000 1.157 267 P CA 1.451 64.569 63.100 0.030 0.000 0.874 267 P CB 0.242 31.959 31.700 0.027 0.000 0.790 268 K N -1.535 118.877 120.400 0.021 0.000 2.469 268 K HA 0.436 4.756 4.320 -0.001 0.000 0.254 268 K C -2.827 173.782 176.600 0.016 0.000 0.939 268 K CA -2.441 53.855 56.287 0.016 0.000 0.812 268 K CB 1.332 33.840 32.500 0.013 0.000 1.301 268 K HN -0.254 nan 8.250 nan 0.000 0.433 269 P HA -0.044 nan 4.420 nan 0.000 0.264 269 P C -0.741 176.565 177.300 0.009 0.000 1.179 269 P CA 0.242 63.352 63.100 0.016 0.000 0.763 269 P CB 0.407 32.123 31.700 0.026 0.000 0.806 270 L N 2.361 123.579 121.223 -0.008 0.000 2.357 270 L HA 0.375 4.714 4.340 -0.001 0.000 0.273 270 L C 0.557 177.374 176.870 -0.089 0.000 1.080 270 L CA -0.048 54.770 54.840 -0.037 0.000 0.803 270 L CB 0.918 42.952 42.059 -0.041 0.000 1.174 270 L HN 0.283 nan 8.230 nan 0.000 0.443 271 T N 4.152 118.635 114.554 -0.120 0.000 2.864 271 T HA 0.538 4.887 4.350 -0.001 0.000 0.310 271 T C -0.307 174.276 174.700 -0.194 0.000 1.040 271 T CA -0.418 61.533 62.100 -0.249 0.000 0.977 271 T CB 0.582 69.351 68.868 -0.165 0.000 0.976 271 T HN 0.256 nan 8.240 nan 0.000 0.459 272 L N 3.148 124.222 121.223 -0.249 0.000 2.325 272 L HA 0.734 5.074 4.340 -0.001 0.000 0.278 272 L C 0.267 177.103 176.870 -0.057 0.000 1.023 272 L CA -1.013 53.753 54.840 -0.123 0.000 0.811 272 L CB 1.740 43.733 42.059 -0.109 0.000 1.249 272 L HN 0.351 nan 8.230 nan 0.000 0.431 273 R N 2.063 122.600 120.500 0.063 0.000 2.604 273 R HA 0.226 4.565 4.340 -0.001 0.000 0.281 273 R C -1.531 174.917 176.300 0.246 0.000 1.020 273 R CA -0.649 55.564 56.100 0.188 0.000 0.899 273 R CB 2.197 32.574 30.300 0.129 0.000 1.205 273 R HN 0.711 nan 8.270 nan 0.000 0.450 274 W N 6.258 127.666 121.300 0.179 0.000 2.368 274 W HA 0.117 4.776 4.660 -0.002 0.000 0.316 274 W C -0.653 175.914 176.519 0.079 0.000 1.375 274 W CA 0.792 58.216 57.345 0.132 0.000 1.261 274 W CB 0.454 30.009 29.460 0.159 0.000 1.298 274 W HN 0.809 nan 8.180 nan 0.000 0.539 275 E N 0.000 119.964 120.200 -0.393 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.246 56.400 -0.257 0.000 0.976 275 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440