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 1of2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQHAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 4.055 3.960 0.159 0.000 0.244 1 G C 0.000 174.701 174.900 -0.331 0.000 0.946 1 G CA 0.000 44.995 45.100 -0.176 0.000 0.502 2 S N 0.903 116.365 115.700 -0.397 0.000 2.541 2 S HA 0.732 5.297 4.470 0.159 0.000 0.283 2 S C -0.776 173.496 174.600 -0.546 0.000 1.196 2 S CA -0.483 57.520 58.200 -0.328 0.000 1.062 2 S CB 0.575 63.685 63.200 -0.149 0.000 1.009 2 S HN 0.341 nan 8.310 nan 0.000 0.502 3 H N 0.639 119.725 119.070 0.027 0.000 2.928 3 H HA 0.565 5.216 4.556 0.158 0.000 0.371 3 H C -0.647 174.717 175.328 0.060 0.000 1.186 3 H CA -0.671 55.401 56.048 0.039 0.000 1.134 3 H CB 1.786 31.563 29.762 0.026 0.000 1.824 3 H HN 0.662 nan 8.280 nan 0.000 0.554 4 S N 1.054 116.884 115.700 0.217 0.000 2.570 4 S HA 0.670 5.235 4.470 0.159 0.000 0.286 4 S C -0.615 174.086 174.600 0.168 0.000 1.099 4 S CA -0.920 57.380 58.200 0.166 0.000 0.913 4 S CB 2.665 65.934 63.200 0.115 0.000 1.085 4 S HN 0.596 nan 8.310 nan 0.000 0.480 5 M N 2.371 122.061 119.600 0.150 0.000 2.326 5 M HA 0.630 5.205 4.480 0.159 0.000 0.306 5 M C -1.547 174.764 176.300 0.019 0.000 1.054 5 M CA -0.377 55.002 55.300 0.131 0.000 0.922 5 M CB 1.537 34.246 32.600 0.182 0.000 1.632 5 M HN 0.771 nan 8.290 nan 0.000 0.436 6 R N 3.654 124.090 120.500 -0.106 0.000 2.604 6 R HA 0.407 4.842 4.340 0.159 0.000 0.281 6 R C -2.140 173.795 176.300 -0.607 0.000 1.020 6 R CA -0.586 55.287 56.100 -0.378 0.000 0.899 6 R CB 1.831 31.841 30.300 -0.483 0.000 1.205 6 R HN 0.687 nan 8.270 nan 0.000 0.450 7 Y N 2.094 122.062 120.300 -0.553 0.000 2.328 7 Y HA 0.457 5.094 4.550 0.145 0.000 0.337 7 Y C -0.127 175.289 175.900 -0.808 0.000 0.966 7 Y CA -0.554 57.180 58.100 -0.610 0.000 1.136 7 Y CB 1.164 39.178 38.460 -0.743 0.000 1.170 7 Y HN 0.365 nan 8.280 nan 0.000 0.470 8 F N 2.472 122.232 119.950 -0.317 0.000 2.450 8 F HA 0.567 5.173 4.527 0.132 0.000 0.332 8 F C -0.376 175.119 175.800 -0.508 0.000 1.093 8 F CA -0.813 57.031 58.000 -0.260 0.000 1.003 8 F CB 1.287 40.233 39.000 -0.091 0.000 1.151 8 F HN 0.475 nan 8.300 nan 0.000 0.474 9 H N -0.612 118.549 119.070 0.151 0.000 2.771 9 H HA 0.639 5.267 4.556 0.121 0.000 0.361 9 H C -1.084 174.280 175.328 0.060 0.000 1.108 9 H CA -1.128 54.947 56.048 0.045 0.000 1.201 9 H CB 1.938 31.808 29.762 0.181 0.000 1.681 9 H HN 0.434 nan 8.280 nan 0.000 0.534 10 T N 1.970 116.572 114.554 0.080 0.000 2.937 10 T HA 0.478 4.924 4.350 0.159 0.000 0.297 10 T C -0.562 174.233 174.700 0.160 0.000 0.991 10 T CA -0.790 61.377 62.100 0.112 0.000 0.990 10 T CB 1.149 70.045 68.868 0.046 0.000 0.991 10 T HN 0.538 nan 8.240 nan 0.000 0.440 11 S N 2.056 117.910 115.700 0.257 0.000 2.454 11 S HA 0.703 5.269 4.470 0.159 0.000 0.306 11 S C -0.421 174.289 174.600 0.183 0.000 1.100 11 S CA -0.704 57.664 58.200 0.281 0.000 1.087 11 S CB 1.337 64.730 63.200 0.322 0.000 1.019 11 S HN 0.525 nan 8.310 nan 0.000 0.480 12 V N 3.376 123.379 119.914 0.148 0.000 2.443 12 V HA 0.416 4.632 4.120 0.159 0.000 0.293 12 V C 0.226 176.382 176.094 0.104 0.000 1.021 12 V CA -0.893 61.471 62.300 0.106 0.000 0.848 12 V CB 1.535 33.396 31.823 0.064 0.000 0.998 12 V HN 0.985 nan 8.190 nan 0.000 0.424 13 S N 4.837 120.606 115.700 0.115 0.000 2.593 13 S HA 0.640 5.205 4.470 0.159 0.000 0.269 13 S C 0.100 174.744 174.600 0.073 0.000 1.334 13 S CA -0.757 57.507 58.200 0.105 0.000 1.015 13 S CB 0.675 63.957 63.200 0.135 0.000 0.912 13 S HN 0.919 nan 8.310 nan 0.000 0.541 14 R N -0.818 119.719 120.500 0.062 0.000 2.928 14 R HA 0.366 4.801 4.340 0.159 0.000 0.248 14 R C -3.489 172.835 176.300 0.039 0.000 1.796 14 R CA -1.555 54.569 56.100 0.041 0.000 1.477 14 R CB -0.142 30.177 30.300 0.032 0.000 1.484 14 R HN 0.328 nan 8.270 nan 0.000 0.623 15 P HA 0.020 nan 4.420 nan 0.000 0.264 15 P C 0.950 178.266 177.300 0.027 0.000 1.183 15 P CA 1.663 64.787 63.100 0.039 0.000 0.763 15 P CB 0.869 32.597 31.700 0.047 0.000 0.807 16 G N 2.960 111.773 108.800 0.023 0.000 2.179 16 G HA2 -0.296 3.760 3.960 0.159 0.000 0.260 16 G HA3 -0.296 3.760 3.960 0.159 0.000 0.260 16 G C 0.575 175.484 174.900 0.016 0.000 0.977 16 G CA -0.192 44.919 45.100 0.017 0.000 0.641 16 G HN 0.592 nan 8.290 nan 0.000 0.533 17 R N -0.137 120.374 120.500 0.019 0.000 2.668 17 R HA 0.490 4.925 4.340 0.159 0.000 0.435 17 R C 1.105 177.419 176.300 0.022 0.000 1.059 17 R CA 0.355 56.466 56.100 0.018 0.000 1.073 17 R CB 0.684 30.993 30.300 0.016 0.000 1.401 17 R HN 1.484 nan 8.270 nan 0.000 0.590 18 G N 1.480 110.293 108.800 0.023 0.000 2.568 18 G HA2 -0.261 3.794 3.960 0.159 0.000 0.222 18 G HA3 -0.261 3.794 3.960 0.159 0.000 0.222 18 G C -0.653 174.267 174.900 0.033 0.000 1.321 18 G CA -0.707 44.408 45.100 0.025 0.000 0.893 18 G HN 0.281 nan 8.290 nan 0.000 0.569 19 E N 1.643 121.866 120.200 0.037 0.000 2.373 19 E HA 0.383 4.828 4.350 0.159 0.000 0.263 19 E C -2.134 174.505 176.600 0.065 0.000 1.073 19 E CA -1.259 55.168 56.400 0.046 0.000 0.894 19 E CB 0.538 30.264 29.700 0.044 0.000 1.008 19 E HN 0.267 nan 8.360 nan 0.000 0.420 20 P HA -0.059 nan 4.420 nan 0.000 0.264 20 P C -0.524 176.859 177.300 0.137 0.000 1.183 20 P CA 0.175 63.338 63.100 0.105 0.000 0.763 20 P CB 0.401 32.172 31.700 0.118 0.000 0.807 21 R N 3.051 123.628 120.500 0.129 0.000 2.449 21 R HA 0.258 4.694 4.340 0.159 0.000 0.296 21 R C -1.089 175.352 176.300 0.235 0.000 1.047 21 R CA 0.278 56.465 56.100 0.145 0.000 1.018 21 R CB -0.599 29.752 30.300 0.085 0.000 0.962 21 R HN 0.350 nan 8.270 nan 0.000 0.428 22 F N 6.318 126.336 119.950 0.113 0.000 2.477 22 F HA 0.555 5.108 4.527 0.043 0.000 0.335 22 F C -1.198 174.715 175.800 0.188 0.000 1.130 22 F CA -1.051 57.044 58.000 0.158 0.000 0.948 22 F CB 0.923 40.037 39.000 0.190 0.000 1.154 22 F HN 0.409 nan 8.300 nan 0.000 0.439 23 I N 5.115 125.400 120.570 -0.475 0.000 2.499 23 I HA 0.390 4.655 4.170 0.159 0.000 0.288 23 I C -0.646 175.144 176.117 -0.545 0.000 1.048 23 I CA -0.567 60.506 61.300 -0.378 0.000 1.062 23 I CB 2.419 40.328 38.000 -0.152 0.000 1.238 23 I HN 0.597 nan 8.210 nan 0.000 0.426 24 T N 6.132 120.448 114.554 -0.395 0.000 2.912 24 T HA 0.772 5.217 4.350 0.159 0.000 0.299 24 T C -1.125 173.512 174.700 -0.104 0.000 1.052 24 T CA -0.505 61.426 62.100 -0.282 0.000 0.996 24 T CB 1.363 70.069 68.868 -0.270 0.000 1.070 24 T HN 0.426 nan 8.240 nan 0.000 0.465 25 V N 1.515 121.399 119.914 -0.051 0.000 2.962 25 V HA 1.041 5.256 4.120 0.159 0.000 0.313 25 V C 0.172 176.291 176.094 0.042 0.000 1.099 25 V CA -0.811 61.477 62.300 -0.019 0.000 0.971 25 V CB 1.690 33.524 31.823 0.019 0.000 1.028 25 V HN 1.128 nan 8.190 nan 0.000 0.430 26 G N 1.456 110.153 108.800 -0.173 0.000 2.461 26 G HA2 0.692 4.747 3.960 0.159 0.000 0.323 26 G HA3 0.692 4.747 3.960 0.159 0.000 0.323 26 G C -1.846 172.941 174.900 -0.189 0.000 1.229 26 G CA -0.637 44.295 45.100 -0.280 0.000 0.941 26 G HN 0.680 nan 8.290 nan 0.000 0.477 27 Y N 0.636 121.066 120.300 0.217 0.000 2.446 27 Y HA 0.503 5.143 4.550 0.150 0.000 0.345 27 Y C 0.024 176.186 175.900 0.437 0.000 0.984 27 Y CA -0.846 57.510 58.100 0.427 0.000 1.058 27 Y CB 2.886 41.551 38.460 0.341 0.000 1.220 27 Y HN 0.334 nan 8.280 nan 0.000 0.455 28 V N 4.397 124.637 119.914 0.544 0.000 2.370 28 V HA 0.231 4.446 4.120 0.159 0.000 0.283 28 V C -0.130 176.185 176.094 0.369 0.000 1.023 28 V CA -0.706 61.778 62.300 0.305 0.000 0.857 28 V CB 0.815 32.679 31.823 0.068 0.000 0.985 28 V HN 0.979 nan 8.190 nan 0.000 0.443 29 D N 3.423 124.008 120.400 0.307 0.000 3.574 29 D HA -0.237 4.498 4.640 0.159 0.000 0.153 29 D C 0.418 176.913 176.300 0.326 0.000 0.965 29 D CA 1.789 55.959 54.000 0.284 0.000 1.047 29 D CB -0.282 40.714 40.800 0.326 0.000 0.492 29 D HN 0.719 nan 8.370 nan 0.000 0.492 30 D N 0.750 121.366 120.400 0.361 0.000 2.491 30 D HA 0.155 4.890 4.640 0.159 0.000 0.228 30 D C -0.334 176.408 176.300 0.736 0.000 1.183 30 D CA 0.342 54.608 54.000 0.443 0.000 0.827 30 D CB 0.182 41.108 40.800 0.210 0.000 0.989 30 D HN 0.043 nan 8.370 nan 0.000 0.494 31 T N 1.491 116.464 114.554 0.699 0.000 2.772 31 T HA 0.280 4.725 4.350 0.159 0.000 0.288 31 T C 0.066 174.989 174.700 0.373 0.000 0.994 31 T CA -0.632 61.789 62.100 0.537 0.000 0.951 31 T CB 1.717 70.882 68.868 0.495 0.000 0.933 31 T HN 0.001 nan 8.240 nan 0.000 0.447 32 L N 4.968 126.217 121.223 0.044 0.000 2.416 32 L HA 0.436 4.871 4.340 0.159 0.000 0.272 32 L C 0.258 177.080 176.870 -0.080 0.000 1.161 32 L CA 0.316 54.913 54.840 -0.404 0.000 0.845 32 L CB -0.086 41.694 42.059 -0.464 0.000 1.119 32 L HN 0.748 nan 8.230 nan 0.000 0.464 33 F N 4.758 124.534 119.950 -0.290 0.000 2.856 33 F HA 0.495 5.121 4.527 0.164 0.000 0.338 33 F C -0.399 175.289 175.800 -0.187 0.000 1.005 33 F CA 0.109 57.915 58.000 -0.324 0.000 1.155 33 F CB -0.210 38.504 39.000 -0.476 0.000 1.010 33 F HN 0.262 nan 8.300 nan 0.000 0.587 34 V N 0.838 120.318 119.914 -0.724 0.000 3.130 34 V HA 0.937 5.152 4.120 0.159 0.000 0.310 34 V C -1.175 174.773 176.094 -0.243 0.000 1.158 34 V CA -1.082 60.998 62.300 -0.368 0.000 1.029 34 V CB 1.949 33.612 31.823 -0.266 0.000 1.057 34 V HN 0.615 nan 8.190 nan 0.000 0.436 35 R N 1.538 121.982 120.500 -0.094 0.000 2.643 35 R HA 0.824 5.259 4.340 0.159 0.000 0.269 35 R C -1.968 174.383 176.300 0.085 0.000 1.037 35 R CA -0.533 55.541 56.100 -0.043 0.000 0.894 35 R CB 1.485 31.729 30.300 -0.093 0.000 1.238 35 R HN 0.994 nan 8.270 nan 0.000 0.459 36 F N 1.559 121.467 119.950 -0.069 0.000 2.569 36 F HA 0.561 5.183 4.527 0.158 0.000 0.312 36 F C -1.555 174.215 175.800 -0.050 0.000 1.109 36 F CA -0.678 57.310 58.000 -0.019 0.000 0.919 36 F CB 2.387 41.429 39.000 0.070 0.000 1.211 36 F HN 0.731 nan 8.300 nan 0.000 0.446 37 D N 2.655 122.808 120.400 -0.411 0.000 2.620 37 D HA 0.181 4.916 4.640 0.159 0.000 0.252 37 D C 0.486 176.556 176.300 -0.383 0.000 1.207 37 D CA -0.052 53.801 54.000 -0.246 0.000 0.884 37 D CB 2.133 42.825 40.800 -0.180 0.000 1.262 37 D HN 0.548 nan 8.370 nan 0.000 0.552 38 S N 2.424 118.099 115.700 -0.042 0.000 2.442 38 S HA -0.142 4.423 4.470 0.159 0.000 0.236 38 S C 0.810 175.397 174.600 -0.022 0.000 1.007 38 S CA 0.745 58.984 58.200 0.065 0.000 0.965 38 S CB 0.089 63.484 63.200 0.324 0.000 0.773 38 S HN 0.368 nan 8.310 nan 0.000 0.504 39 D N 1.968 122.341 120.400 -0.045 0.000 2.328 39 D HA 0.460 5.195 4.640 0.159 0.000 0.221 39 D C 0.738 176.992 176.300 -0.076 0.000 1.072 39 D CA 0.332 54.308 54.000 -0.040 0.000 0.850 39 D CB 0.187 40.974 40.800 -0.021 0.000 0.922 39 D HN 0.596 nan 8.370 nan 0.000 0.516 40 A N 0.359 123.099 122.820 -0.134 0.000 2.346 40 A HA 0.531 4.947 4.320 0.159 0.000 0.252 40 A C 1.623 179.147 177.584 -0.100 0.000 1.089 40 A CA 0.266 52.224 52.037 -0.133 0.000 0.797 40 A CB 0.587 19.470 19.000 -0.195 0.000 1.047 40 A HN 0.145 nan 8.150 nan 0.000 0.494 41 A N 0.447 123.220 122.820 -0.077 0.000 1.873 41 A HA 0.133 4.549 4.320 0.159 0.000 0.215 41 A C 1.564 179.123 177.584 -0.043 0.000 1.186 41 A CA 2.036 54.043 52.037 -0.050 0.000 0.616 41 A CB -0.402 18.572 19.000 -0.042 0.000 0.823 41 A HN 1.314 nan 8.150 nan 0.000 0.442 42 S N 1.031 116.700 115.700 -0.051 0.000 2.130 42 S HA 0.450 5.016 4.470 0.159 0.000 0.165 42 S C -2.870 171.701 174.600 -0.049 0.000 1.677 42 S CA -1.583 56.599 58.200 -0.031 0.000 1.227 42 S CB 0.314 63.504 63.200 -0.017 0.000 1.115 42 S HN 0.267 nan 8.310 nan 0.000 0.452 43 P HA 0.243 nan 4.420 nan 0.000 0.264 43 P C -0.559 176.708 177.300 -0.054 0.000 1.193 43 P CA -0.035 62.927 63.100 -0.231 0.000 0.763 43 P CB 0.446 31.892 31.700 -0.423 0.000 0.810 44 R N 1.031 121.479 120.500 -0.087 0.000 2.808 44 R HA 0.303 4.738 4.340 0.159 0.000 0.272 44 R C -0.240 176.183 176.300 0.205 0.000 0.995 44 R CA -0.940 55.249 56.100 0.148 0.000 0.917 44 R CB 2.120 32.455 30.300 0.058 0.000 1.217 44 R HN 0.503 nan 8.270 nan 0.000 0.471 45 E N 1.802 122.244 120.200 0.403 0.000 2.344 45 E HA 0.034 4.480 4.350 0.159 0.000 0.270 45 E C -0.932 175.706 176.600 0.064 0.000 1.021 45 E CA 0.209 56.808 56.400 0.332 0.000 0.887 45 E CB 0.807 30.738 29.700 0.385 0.000 0.997 45 E HN 0.349 nan 8.360 nan 0.000 0.429 46 E N 4.782 124.942 120.200 -0.067 0.000 2.256 46 E HA 0.353 4.798 4.350 0.159 0.000 0.267 46 E C -2.374 174.051 176.600 -0.290 0.000 0.892 46 E CA -2.355 53.860 56.400 -0.309 0.000 0.775 46 E CB 1.911 31.476 29.700 -0.225 0.000 1.207 46 E HN 0.454 nan 8.360 nan 0.000 0.420 47 P HA 0.129 nan 4.420 nan 0.000 0.275 47 P C -0.193 177.000 177.300 -0.179 0.000 1.228 47 P CA -0.245 62.738 63.100 -0.195 0.000 0.786 47 P CB 1.037 32.615 31.700 -0.203 0.000 0.927 48 R N 0.202 120.601 120.500 -0.168 0.000 2.541 48 R HA 0.454 4.890 4.340 0.159 0.000 0.332 48 R C 0.040 176.217 176.300 -0.204 0.000 0.951 48 R CA -0.159 55.835 56.100 -0.177 0.000 1.136 48 R CB 0.832 31.026 30.300 -0.176 0.000 1.449 48 R HN 0.577 nan 8.270 nan 0.000 0.531 49 A N 1.250 123.878 122.820 -0.321 0.000 2.435 49 A HA 0.610 5.026 4.320 0.159 0.000 0.304 49 A C -2.081 175.218 177.584 -0.475 0.000 1.064 49 A CA -1.271 50.488 52.037 -0.462 0.000 0.727 49 A CB 1.801 20.296 19.000 -0.842 0.000 1.284 49 A HN -0.188 nan 8.150 nan 0.000 0.415 50 P HA -0.128 nan 4.420 nan 0.000 0.220 50 P C 1.160 178.425 177.300 -0.059 0.000 1.148 50 P CA 1.338 64.367 63.100 -0.119 0.000 0.803 50 P CB -0.120 31.575 31.700 -0.009 0.000 0.782 51 W N -0.934 120.384 121.300 0.031 0.000 2.937 51 W HA 0.160 4.914 4.660 0.156 0.000 0.245 51 W C 1.138 177.677 176.519 0.034 0.000 1.306 51 W CA -0.292 57.066 57.345 0.022 0.000 1.470 51 W CB -1.119 28.338 29.460 -0.006 0.000 1.132 51 W HN -0.137 nan 8.180 nan 0.000 0.675 52 I N 1.448 121.927 120.570 -0.153 0.000 3.783 52 I HA 0.006 4.271 4.170 0.159 0.000 0.310 52 I C 2.140 178.365 176.117 0.180 0.000 1.274 52 I CA 0.805 62.102 61.300 -0.005 0.000 1.294 52 I CB -0.173 37.776 38.000 -0.085 0.000 1.051 52 I HN -0.170 nan 8.210 nan 0.000 0.435 53 E N 0.389 120.674 120.200 0.141 0.000 2.204 53 E HA -0.286 4.160 4.350 0.159 0.000 0.195 53 E C 1.842 178.581 176.600 0.231 0.000 0.990 53 E CA 1.315 57.838 56.400 0.206 0.000 0.821 53 E CB -0.127 29.615 29.700 0.070 0.000 0.750 53 E HN 0.685 nan 8.360 nan 0.000 0.477 54 Q N 0.942 120.838 119.800 0.159 0.000 2.437 54 Q HA -0.050 4.386 4.340 0.159 0.000 0.210 54 Q C 0.007 176.069 176.000 0.104 0.000 0.972 54 Q CA 0.522 56.402 55.803 0.129 0.000 0.903 54 Q CB 0.039 28.840 28.738 0.106 0.000 0.967 54 Q HN 0.035 nan 8.270 nan 0.000 0.486 55 E N 1.952 122.175 120.200 0.038 0.000 2.384 55 E HA 0.160 4.605 4.350 0.159 0.000 0.266 55 E C 0.316 176.942 176.600 0.044 0.000 1.012 55 E CA 0.528 56.834 56.400 -0.158 0.000 0.901 55 E CB 0.741 29.901 29.700 -0.900 0.000 0.967 55 E HN 0.369 nan 8.360 nan 0.000 0.435 56 G N 3.066 111.911 108.800 0.075 0.000 2.588 56 G HA2 0.152 4.207 3.960 0.159 0.000 0.278 56 G HA3 0.152 4.207 3.960 0.159 0.000 0.278 56 G C -1.560 173.491 174.900 0.252 0.000 1.307 56 G CA -0.909 44.296 45.100 0.174 0.000 1.016 56 G HN 0.292 nan 8.290 nan 0.000 0.503 57 P HA -0.117 nan 4.420 nan 0.000 0.215 57 P C 1.873 179.316 177.300 0.239 0.000 1.153 57 P CA 1.535 64.816 63.100 0.302 0.000 0.853 57 P CB 0.122 31.941 31.700 0.198 0.000 0.788 58 E N -0.292 120.008 120.200 0.167 0.000 2.118 58 E HA -0.254 4.191 4.350 0.159 0.000 0.195 58 E C 2.045 178.701 176.600 0.094 0.000 0.992 58 E CA 1.498 57.971 56.400 0.122 0.000 0.804 58 E CB -1.595 28.171 29.700 0.109 0.000 0.741 58 E HN 0.338 nan 8.360 nan 0.000 0.458 59 Y N 0.335 120.586 120.300 -0.080 0.000 2.145 59 Y HA -0.178 4.469 4.550 0.162 0.000 0.286 59 Y C 2.044 177.778 175.900 -0.276 0.000 1.145 59 Y CA 2.215 60.161 58.100 -0.257 0.000 1.148 59 Y CB -0.562 37.633 38.460 -0.442 0.000 0.981 59 Y HN -0.011 nan 8.280 nan 0.000 0.507 60 W N 0.733 122.176 121.300 0.237 0.000 2.402 60 W HA -0.138 4.614 4.660 0.153 0.000 0.286 60 W C 2.047 178.584 176.519 0.029 0.000 1.221 60 W CA 0.712 58.132 57.345 0.124 0.000 1.257 60 W CB -0.217 29.340 29.460 0.162 0.000 1.120 60 W HN 0.066 nan 8.180 nan 0.000 0.551 61 D N -0.056 120.472 120.400 0.214 0.000 2.117 61 D HA -0.156 4.580 4.640 0.159 0.000 0.198 61 D C 2.033 178.347 176.300 0.024 0.000 0.982 61 D CA 1.214 55.284 54.000 0.116 0.000 0.828 61 D CB -0.534 40.323 40.800 0.095 0.000 0.967 61 D HN 0.156 nan 8.370 nan 0.000 0.464 62 R N 0.787 121.258 120.500 -0.049 0.000 2.092 62 R HA -0.105 4.330 4.340 0.159 0.000 0.231 62 R C 1.868 178.063 176.300 -0.175 0.000 1.119 62 R CA 0.996 57.024 56.100 -0.120 0.000 0.970 62 R CB 0.180 30.381 30.300 -0.165 0.000 0.864 62 R HN 0.051 nan 8.270 nan 0.000 0.440 63 E N -0.265 119.796 120.200 -0.232 0.000 2.072 63 E HA -0.126 4.320 4.350 0.159 0.000 0.191 63 E C 1.908 178.446 176.600 -0.104 0.000 0.985 63 E CA 1.667 57.932 56.400 -0.224 0.000 0.801 63 E CB -0.200 29.357 29.700 -0.238 0.000 0.750 63 E HN 0.360 nan 8.360 nan 0.000 0.452 64 T N 1.366 115.924 114.554 0.006 0.000 2.777 64 T HA -0.174 4.271 4.350 0.159 0.000 0.266 64 T C 1.944 176.606 174.700 -0.063 0.000 1.040 64 T CA 1.439 63.565 62.100 0.043 0.000 1.141 64 T CB -0.131 68.839 68.868 0.169 0.000 0.868 64 T HN 0.212 nan 8.240 nan 0.000 0.444 65 Q N 0.340 120.108 119.800 -0.054 0.000 2.061 65 Q HA -0.096 4.340 4.340 0.159 0.000 0.204 65 Q C 2.274 178.190 176.000 -0.139 0.000 0.984 65 Q CA 1.456 57.213 55.803 -0.078 0.000 0.846 65 Q CB -0.318 28.384 28.738 -0.060 0.000 0.902 65 Q HN 0.520 nan 8.270 nan 0.000 0.421 66 I N -0.025 120.447 120.570 -0.163 0.000 2.163 66 I HA -0.385 3.880 4.170 0.159 0.000 0.243 66 I C 2.480 178.457 176.117 -0.233 0.000 1.085 66 I CA 0.942 62.129 61.300 -0.188 0.000 1.347 66 I CB -0.299 37.583 38.000 -0.196 0.000 1.044 66 I HN 0.426 nan 8.210 nan 0.000 0.408 67 C N 0.721 119.832 119.300 -0.314 0.000 2.429 67 C HA -0.166 4.390 4.460 0.159 0.000 0.277 67 C C 2.752 177.368 174.990 -0.623 0.000 1.262 67 C CA 0.926 59.633 59.018 -0.519 0.000 1.733 67 C CB -0.956 26.117 27.740 -1.112 0.000 2.010 67 C HN 0.429 nan 8.230 nan 0.000 0.483 68 K N 1.014 121.133 120.400 -0.469 0.000 2.097 68 K HA -0.069 4.346 4.320 0.159 0.000 0.205 68 K C 2.215 178.664 176.600 -0.251 0.000 1.050 68 K CA 1.517 57.649 56.287 -0.259 0.000 0.938 68 K CB -0.290 32.165 32.500 -0.076 0.000 0.718 68 K HN 0.479 nan 8.250 nan 0.000 0.442 69 A N 1.590 124.274 122.820 -0.227 0.000 1.930 69 A HA -0.177 4.239 4.320 0.159 0.000 0.217 69 A C 2.022 179.459 177.584 -0.246 0.000 1.175 69 A CA 1.568 53.488 52.037 -0.194 0.000 0.627 69 A CB -0.255 18.654 19.000 -0.152 0.000 0.815 69 A HN 0.097 nan 8.150 nan 0.000 0.443 70 K N 0.592 120.800 120.400 -0.320 0.000 2.057 70 K HA 0.021 4.436 4.320 0.159 0.000 0.207 70 K C 1.967 178.211 176.600 -0.593 0.000 1.049 70 K CA 1.741 57.810 56.287 -0.363 0.000 0.931 70 K CB -0.699 31.643 32.500 -0.264 0.000 0.714 70 K HN 0.286 nan 8.250 nan 0.000 0.440 71 A N 0.962 123.216 122.820 -0.944 0.000 1.883 71 A HA -0.278 4.137 4.320 0.159 0.000 0.217 71 A C 2.241 179.609 177.584 -0.360 0.000 1.186 71 A CA 2.146 53.637 52.037 -0.910 0.000 0.624 71 A CB -0.848 17.736 19.000 -0.693 0.000 0.822 71 A HN 0.675 nan 8.150 nan 0.000 0.444 72 Q N -0.952 118.698 119.800 -0.251 0.000 2.119 72 Q HA -0.143 4.293 4.340 0.159 0.000 0.201 72 Q C 1.858 177.789 176.000 -0.115 0.000 0.972 72 Q CA 2.048 57.768 55.803 -0.137 0.000 0.847 72 Q CB -0.486 28.188 28.738 -0.107 0.000 0.903 72 Q HN 0.511 nan 8.270 nan 0.000 0.433 73 T N 1.228 115.702 114.554 -0.132 0.000 2.746 73 T HA -0.131 4.314 4.350 0.159 0.000 0.267 73 T C 1.088 175.751 174.700 -0.061 0.000 1.039 73 T CA 1.399 63.448 62.100 -0.085 0.000 1.142 73 T CB -0.370 68.451 68.868 -0.078 0.000 0.866 73 T HN 0.374 nan 8.240 nan 0.000 0.444 74 D N 0.540 120.895 120.400 -0.075 0.000 2.144 74 D HA -0.054 4.682 4.640 0.159 0.000 0.199 74 D C 2.219 178.516 176.300 -0.006 0.000 0.984 74 D CA 0.745 54.740 54.000 -0.009 0.000 0.834 74 D CB -0.228 40.588 40.800 0.027 0.000 0.955 74 D HN 0.285 nan 8.370 nan 0.000 0.465 75 R N 0.536 121.017 120.500 -0.031 0.000 2.073 75 R HA -0.172 4.263 4.340 0.159 0.000 0.234 75 R C 2.008 178.289 176.300 -0.030 0.000 1.134 75 R CA 1.533 57.625 56.100 -0.014 0.000 0.952 75 R CB -0.034 30.253 30.300 -0.023 0.000 0.850 75 R HN -0.004 nan 8.270 nan 0.000 0.433 76 E N 0.686 120.857 120.200 -0.049 0.000 2.072 76 E HA -0.170 4.276 4.350 0.159 0.000 0.191 76 E C 1.401 177.942 176.600 -0.098 0.000 0.985 76 E CA 1.882 58.243 56.400 -0.064 0.000 0.801 76 E CB -0.134 29.530 29.700 -0.060 0.000 0.750 76 E HN 0.313 nan 8.360 nan 0.000 0.452 77 D N -0.079 120.262 120.400 -0.098 0.000 2.178 77 D HA -0.137 4.599 4.640 0.159 0.000 0.201 77 D C 1.942 178.118 176.300 -0.207 0.000 0.980 77 D CA 0.686 54.590 54.000 -0.161 0.000 0.842 77 D CB -0.125 40.612 40.800 -0.105 0.000 0.948 77 D HN 0.265 nan 8.370 nan 0.000 0.472 78 L N 0.286 121.443 121.223 -0.110 0.000 2.093 78 L HA -0.114 4.321 4.340 0.159 0.000 0.208 78 L C 2.572 179.367 176.870 -0.126 0.000 1.085 78 L CA 1.040 55.833 54.840 -0.078 0.000 0.755 78 L CB -0.114 41.966 42.059 0.035 0.000 0.904 78 L HN -0.058 nan 8.230 nan 0.000 0.435 79 R N -0.925 119.508 120.500 -0.113 0.000 2.081 79 R HA -0.123 4.313 4.340 0.159 0.000 0.235 79 R C 2.255 178.440 176.300 -0.192 0.000 1.131 79 R CA 1.814 57.845 56.100 -0.115 0.000 0.960 79 R CB -0.664 29.587 30.300 -0.081 0.000 0.856 79 R HN 0.316 nan 8.270 nan 0.000 0.436 80 T N 1.822 116.210 114.554 -0.277 0.000 2.684 80 T HA -0.107 4.338 4.350 0.159 0.000 0.267 80 T C 1.882 176.184 174.700 -0.664 0.000 1.036 80 T CA 1.126 62.947 62.100 -0.464 0.000 1.148 80 T CB -0.188 68.350 68.868 -0.549 0.000 0.863 80 T HN 0.133 nan 8.240 nan 0.000 0.436 81 L N 0.460 121.313 121.223 -0.618 0.000 2.127 81 L HA -0.069 4.367 4.340 0.159 0.000 0.211 81 L C 2.399 179.114 176.870 -0.258 0.000 1.089 81 L CA 0.916 55.394 54.840 -0.604 0.000 0.757 81 L CB -0.629 40.855 42.059 -0.959 0.000 0.899 81 L HN 0.276 nan 8.230 nan 0.000 0.434 82 L N -0.834 120.268 121.223 -0.201 0.000 2.046 82 L HA -0.196 4.239 4.340 0.159 0.000 0.208 82 L C 2.852 179.707 176.870 -0.025 0.000 1.077 82 L CA 1.255 56.046 54.840 -0.081 0.000 0.747 82 L CB -0.503 41.508 42.059 -0.081 0.000 0.896 82 L HN 0.214 nan 8.230 nan 0.000 0.432 83 R N -0.938 119.521 120.500 -0.069 0.000 2.070 83 R HA -0.179 4.256 4.340 0.159 0.000 0.233 83 R C 2.365 178.715 176.300 0.084 0.000 1.137 83 R CA 1.476 57.577 56.100 0.002 0.000 0.945 83 R CB -0.572 29.727 30.300 -0.002 0.000 0.845 83 R HN 0.231 nan 8.270 nan 0.000 0.430 84 Y N -0.465 119.736 120.300 -0.166 0.000 2.256 84 Y HA -0.202 4.445 4.550 0.162 0.000 0.288 84 Y C 1.509 177.185 175.900 -0.373 0.000 1.155 84 Y CA 0.758 58.677 58.100 -0.301 0.000 1.203 84 Y CB -0.539 37.655 38.460 -0.443 0.000 0.980 84 Y HN 0.126 nan 8.280 nan 0.000 0.530 85 Y N -0.153 120.222 120.300 0.125 0.000 2.555 85 Y HA 0.188 4.829 4.550 0.151 0.000 0.259 85 Y C 0.346 176.292 175.900 0.076 0.000 1.179 85 Y CA -0.770 57.395 58.100 0.107 0.000 1.230 85 Y CB -0.449 38.103 38.460 0.154 0.000 1.146 85 Y HN 0.071 nan 8.280 nan 0.000 0.526 86 N N 1.403 120.191 118.700 0.146 0.000 2.725 86 N HA -0.234 4.601 4.740 0.159 0.000 0.251 86 N C -0.569 175.006 175.510 0.108 0.000 1.031 86 N CA 0.764 53.874 53.050 0.099 0.000 0.720 86 N CB -1.193 37.342 38.487 0.080 0.000 0.930 86 N HN 0.549 nan 8.380 nan 0.000 0.543 87 Q N -0.200 119.665 119.800 0.109 0.000 2.215 87 Q HA 0.472 4.907 4.340 0.159 0.000 0.256 87 Q C 0.291 176.336 176.000 0.074 0.000 0.972 87 Q CA -0.530 55.335 55.803 0.103 0.000 0.889 87 Q CB 1.586 30.383 28.738 0.098 0.000 1.281 87 Q HN 0.279 nan 8.270 nan 0.000 0.456 88 S N 0.389 116.144 115.700 0.093 0.000 2.593 88 S HA 0.005 4.570 4.470 0.159 0.000 0.269 88 S C 0.495 175.149 174.600 0.090 0.000 1.334 88 S CA -0.118 58.130 58.200 0.080 0.000 1.015 88 S CB 0.618 63.867 63.200 0.081 0.000 0.912 88 S HN 0.648 nan 8.310 nan 0.000 0.541 89 E N 1.697 121.936 120.200 0.066 0.000 2.502 89 E HA 0.077 4.523 4.350 0.159 0.000 0.194 89 E C 1.560 178.209 176.600 0.081 0.000 1.062 89 E CA 0.389 56.828 56.400 0.065 0.000 0.867 89 E CB -0.049 29.674 29.700 0.040 0.000 0.888 89 E HN 0.699 nan 8.360 nan 0.000 0.510 90 A N 0.919 123.791 122.820 0.087 0.000 1.984 90 A HA 0.171 4.586 4.320 0.159 0.000 0.214 90 A C 1.377 178.999 177.584 0.063 0.000 1.173 90 A CA 0.734 52.809 52.037 0.064 0.000 0.673 90 A CB 0.055 19.083 19.000 0.047 0.000 0.830 90 A HN 0.222 nan 8.150 nan 0.000 0.453 91 G N -0.754 108.102 108.800 0.093 0.000 2.462 91 G HA2 0.426 4.481 3.960 0.159 0.000 0.319 91 G HA3 0.426 4.481 3.960 0.159 0.000 0.319 91 G C -0.165 174.735 174.900 -0.001 0.000 1.171 91 G CA 0.284 45.386 45.100 0.002 0.000 0.920 91 G HN 0.268 nan 8.290 nan 0.000 0.499 92 S N -0.234 115.388 115.700 -0.131 0.000 2.523 92 S HA 0.434 4.999 4.470 0.159 0.000 0.275 92 S C -0.276 174.128 174.600 -0.328 0.000 1.281 92 S CA -0.620 57.518 58.200 -0.103 0.000 1.050 92 S CB 0.005 63.160 63.200 -0.076 0.000 0.937 92 S HN 0.558 nan 8.310 nan 0.000 0.492 93 H N 1.918 120.982 119.070 -0.010 0.000 2.907 93 H HA 0.481 5.128 4.556 0.152 0.000 0.361 93 H C -0.708 174.608 175.328 -0.021 0.000 1.194 93 H CA -0.749 55.258 56.048 -0.068 0.000 1.152 93 H CB 1.991 31.743 29.762 -0.017 0.000 1.867 93 H HN 0.519 nan 8.280 nan 0.000 0.561 94 T N 2.212 116.792 114.554 0.043 0.000 2.848 94 T HA 0.298 4.743 4.350 0.159 0.000 0.285 94 T C -0.826 173.973 174.700 0.166 0.000 0.995 94 T CA -0.625 61.518 62.100 0.072 0.000 0.970 94 T CB 1.411 70.278 68.868 -0.002 0.000 0.976 94 T HN 0.162 nan 8.240 nan 0.000 0.441 95 L N 3.757 125.111 121.223 0.217 0.000 2.343 95 L HA 0.545 4.980 4.340 0.159 0.000 0.278 95 L C -0.757 176.243 176.870 0.216 0.000 0.996 95 L CA -0.177 54.816 54.840 0.256 0.000 0.831 95 L CB 1.487 43.692 42.059 0.243 0.000 1.232 95 L HN 0.627 nan 8.230 nan 0.000 0.413 96 Q N 4.147 124.068 119.800 0.201 0.000 2.345 96 Q HA 0.534 4.969 4.340 0.159 0.000 0.268 96 Q C -1.023 175.029 176.000 0.087 0.000 1.054 96 Q CA -0.664 55.241 55.803 0.169 0.000 0.835 96 Q CB 2.525 31.357 28.738 0.156 0.000 1.339 96 Q HN 0.651 nan 8.270 nan 0.000 0.447 97 N N 2.314 121.055 118.700 0.069 0.000 2.287 97 N HA 0.393 5.228 4.740 0.159 0.000 0.289 97 N C -1.770 173.836 175.510 0.159 0.000 1.066 97 N CA -0.351 52.631 53.050 -0.113 0.000 0.841 97 N CB 1.759 39.995 38.487 -0.418 0.000 1.599 97 N HN 0.503 nan 8.380 nan 0.000 0.476 98 M N 3.928 123.556 119.600 0.047 0.000 2.465 98 M HA 0.409 4.984 4.480 0.159 0.000 0.316 98 M C -1.890 174.437 176.300 0.046 0.000 1.121 98 M CA -0.444 54.828 55.300 -0.046 0.000 0.934 98 M CB 1.393 33.910 32.600 -0.138 0.000 1.692 98 M HN 0.661 nan 8.290 nan 0.000 0.444 99 Y N 1.291 121.591 120.300 0.001 0.000 2.638 99 Y HA 0.899 5.520 4.550 0.119 0.000 0.335 99 Y C -0.669 175.361 175.900 0.217 0.000 1.155 99 Y CA -0.317 57.877 58.100 0.155 0.000 1.046 99 Y CB 1.092 39.676 38.460 0.207 0.000 1.303 99 Y HN 0.998 nan 8.280 nan 0.000 0.460 100 G N -0.520 108.603 108.800 0.538 0.000 2.341 100 G HA2 0.468 4.524 3.960 0.159 0.000 0.293 100 G HA3 0.468 4.524 3.960 0.159 0.000 0.293 100 G C -1.616 173.558 174.900 0.456 0.000 1.298 100 G CA -0.445 44.897 45.100 0.404 0.000 0.868 100 G HN 1.741 nan 8.290 nan 0.000 0.540 101 c N -1.032 117.773 118.600 0.341 0.000 2.994 101 c HA 0.887 5.552 4.570 0.159 0.000 0.305 101 c C -1.321 172.923 174.090 0.256 0.000 1.251 101 c CA -1.247 55.257 56.329 0.292 0.000 1.478 101 c CB 1.677 44.290 42.510 0.173 0.000 1.922 101 c HN 0.747 nan 8.230 nan 0.000 0.472 102 D N 1.111 121.652 120.400 0.235 0.000 2.248 102 D HA 0.669 5.404 4.640 0.159 0.000 0.246 102 D C -0.111 176.256 176.300 0.112 0.000 1.027 102 D CA -0.062 54.048 54.000 0.183 0.000 0.853 102 D CB 2.101 43.022 40.800 0.201 0.000 1.243 102 D HN 0.918 nan 8.370 nan 0.000 0.462 103 V N -1.148 118.827 119.914 0.102 0.000 2.864 103 V HA 0.974 5.189 4.120 0.159 0.000 0.314 103 V C 0.522 176.647 176.094 0.051 0.000 1.073 103 V CA -0.828 61.514 62.300 0.071 0.000 0.956 103 V CB 1.597 33.465 31.823 0.074 0.000 1.023 103 V HN 0.474 nan 8.190 nan 0.000 0.435 104 G N 1.212 110.029 108.800 0.029 0.000 2.543 104 G HA2 0.567 4.622 3.960 0.159 0.000 0.290 104 G HA3 0.567 4.622 3.960 0.159 0.000 0.290 104 G C -1.827 173.083 174.900 0.016 0.000 1.310 104 G CA -1.225 43.880 45.100 0.007 0.000 1.025 104 G HN 0.634 nan 8.290 nan 0.000 0.502 105 P HA -0.063 nan 4.420 nan 0.000 0.218 105 P C 0.864 178.178 177.300 0.023 0.000 1.148 105 P CA 1.455 64.561 63.100 0.011 0.000 0.822 105 P CB 0.147 31.843 31.700 -0.007 0.000 0.784 106 D N -2.171 118.236 120.400 0.011 0.000 2.336 106 D HA 0.154 4.890 4.640 0.159 0.000 0.228 106 D C 1.303 177.605 176.300 0.002 0.000 1.120 106 D CA 0.147 54.150 54.000 0.004 0.000 0.839 106 D CB -1.053 39.745 40.800 -0.004 0.000 0.932 106 D HN 0.188 nan 8.370 nan 0.000 0.509 107 G N 0.483 109.292 108.800 0.015 0.000 2.162 107 G HA2 -0.360 3.696 3.960 0.159 0.000 0.260 107 G HA3 -0.360 3.696 3.960 0.159 0.000 0.260 107 G C 0.263 175.163 174.900 -0.000 0.000 0.976 107 G CA 0.006 45.111 45.100 0.008 0.000 0.655 107 G HN 0.479 nan 8.290 nan 0.000 0.533 108 R N -0.670 119.830 120.500 0.000 0.000 2.490 108 R HA 0.552 4.987 4.340 0.159 0.000 0.278 108 R C 0.609 176.911 176.300 0.003 0.000 1.069 108 R CA -0.946 55.151 56.100 -0.005 0.000 1.080 108 R CB 0.810 31.105 30.300 -0.008 0.000 1.030 108 R HN 0.215 nan 8.270 nan 0.000 0.491 109 L N 2.908 124.130 121.223 -0.002 0.000 2.601 109 L HA -0.103 4.333 4.340 0.159 0.000 0.277 109 L C 0.343 177.212 176.870 -0.002 0.000 1.219 109 L CA 0.992 55.833 54.840 0.002 0.000 0.915 109 L CB 0.232 42.284 42.059 -0.010 0.000 1.160 109 L HN 0.687 nan 8.230 nan 0.000 0.494 110 L N 4.104 125.332 121.223 0.008 0.000 2.362 110 L HA 0.314 4.750 4.340 0.159 0.000 0.204 110 L C 0.822 177.675 176.870 -0.027 0.000 1.060 110 L CA 0.046 54.886 54.840 -0.000 0.000 0.827 110 L CB 0.100 42.171 42.059 0.020 0.000 1.027 110 L HN 0.692 nan 8.230 nan 0.000 0.474 111 R N -0.817 119.662 120.500 -0.035 0.000 2.604 111 R HA 0.459 4.894 4.340 0.159 0.000 0.261 111 R C -1.234 174.943 176.300 -0.205 0.000 1.080 111 R CA -0.347 55.656 56.100 -0.162 0.000 0.917 111 R CB 1.650 31.805 30.300 -0.240 0.000 1.252 111 R HN 0.011 nan 8.270 nan 0.000 0.456 112 G N 1.850 110.477 108.800 -0.289 0.000 2.454 112 G HA2 0.639 4.695 3.960 0.159 0.000 0.329 112 G HA3 0.639 4.695 3.960 0.159 0.000 0.329 112 G C -1.722 172.954 174.900 -0.373 0.000 1.177 112 G CA -0.346 44.657 45.100 -0.162 0.000 0.951 112 G HN 0.391 nan 8.290 nan 0.000 0.485 113 Y N -0.254 120.155 120.300 0.182 0.000 2.492 113 Y HA 0.541 5.184 4.550 0.156 0.000 0.346 113 Y C -0.324 175.775 175.900 0.332 0.000 0.997 113 Y CA -0.953 57.270 58.100 0.205 0.000 1.025 113 Y CB 2.767 41.320 38.460 0.155 0.000 1.263 113 Y HN 0.623 nan 8.280 nan 0.000 0.454 114 H N 3.728 123.023 119.070 0.376 0.000 3.287 114 H HA 0.263 4.936 4.556 0.194 0.000 0.330 114 H C -1.847 173.755 175.328 0.457 0.000 1.064 114 H CA -0.529 55.760 56.048 0.402 0.000 1.544 114 H CB 1.463 31.418 29.762 0.321 0.000 1.918 114 H HN 0.936 nan 8.280 nan 0.000 0.477 115 Q N 3.937 123.911 119.800 0.290 0.000 2.377 115 Q HA 0.397 4.832 4.340 0.159 0.000 0.279 115 Q C -1.595 174.575 176.000 0.284 0.000 1.049 115 Q CA -1.093 54.957 55.803 0.412 0.000 0.825 115 Q CB 2.701 31.649 28.738 0.350 0.000 1.401 115 Q HN 0.525 nan 8.270 nan 0.000 0.404 116 H N 0.000 119.288 119.070 0.362 0.000 2.621 116 H HA 0.851 5.575 4.556 0.280 0.000 0.360 116 H C -1.169 174.359 175.328 0.334 0.000 1.163 116 H CA -0.098 56.153 56.048 0.338 0.000 1.194 116 H CB 2.307 32.316 29.762 0.413 0.000 1.649 116 H HN 0.847 nan 8.280 nan 0.000 0.532 117 A N 2.006 125.054 122.820 0.380 0.000 2.414 117 A HA 0.495 4.910 4.320 0.159 0.000 0.306 117 A C -1.991 175.787 177.584 0.323 0.000 1.054 117 A CA -0.599 51.640 52.037 0.337 0.000 0.724 117 A CB 0.982 20.119 19.000 0.228 0.000 1.267 117 A HN 0.587 nan 8.150 nan 0.000 0.418 118 Y N 1.524 121.906 120.300 0.137 0.000 2.341 118 Y HA 0.435 5.064 4.550 0.132 0.000 0.338 118 Y C -0.144 175.775 175.900 0.032 0.000 0.965 118 Y CA -0.838 57.283 58.100 0.035 0.000 1.108 118 Y CB 1.026 39.452 38.460 -0.056 0.000 1.180 118 Y HN 0.889 nan 8.280 nan 0.000 0.458 119 D N 4.452 124.638 120.400 -0.355 0.000 2.708 119 D HA -0.184 4.551 4.640 0.159 0.000 0.236 119 D C 1.152 177.376 176.300 -0.128 0.000 1.146 119 D CA 1.855 55.659 54.000 -0.326 0.000 0.662 119 D CB -1.189 39.305 40.800 -0.511 0.000 1.059 119 D HN 1.225 nan 8.370 nan 0.000 0.428 120 G N -0.850 107.929 108.800 -0.035 0.000 2.179 120 G HA2 -0.354 3.701 3.960 0.159 0.000 0.260 120 G HA3 -0.354 3.701 3.960 0.159 0.000 0.260 120 G C 0.254 175.180 174.900 0.043 0.000 0.977 120 G CA 0.805 45.910 45.100 0.008 0.000 0.641 120 G HN 0.506 nan 8.290 nan 0.000 0.533 121 K N 0.590 121.032 120.400 0.070 0.000 2.259 121 K HA 0.429 4.844 4.320 0.159 0.000 0.249 121 K C -0.801 175.915 176.600 0.192 0.000 0.942 121 K CA -1.161 55.192 56.287 0.110 0.000 0.816 121 K CB 1.326 33.881 32.500 0.093 0.000 1.155 121 K HN 0.013 nan 8.250 nan 0.000 0.428 122 D N 1.510 122.023 120.400 0.189 0.000 2.648 122 D HA -0.140 4.595 4.640 0.159 0.000 0.229 122 D C 0.016 176.503 176.300 0.311 0.000 1.119 122 D CA 0.909 55.050 54.000 0.234 0.000 0.850 122 D CB 0.278 41.185 40.800 0.179 0.000 1.169 122 D HN 0.510 nan 8.370 nan 0.000 0.489 123 Y N 2.958 123.391 120.300 0.222 0.000 2.808 123 Y HA 0.387 5.041 4.550 0.173 0.000 0.244 123 Y C 0.118 176.114 175.900 0.160 0.000 1.033 123 Y CA -0.025 58.202 58.100 0.211 0.000 1.415 123 Y CB 0.619 39.226 38.460 0.244 0.000 1.420 123 Y HN 0.417 nan 8.280 nan 0.000 0.484 124 I N 1.006 121.719 120.570 0.239 0.000 2.722 124 I HA 0.673 4.938 4.170 0.159 0.000 0.295 124 I C -1.803 174.596 176.117 0.469 0.000 1.161 124 I CA -1.027 60.372 61.300 0.164 0.000 1.032 124 I CB 2.012 39.930 38.000 -0.137 0.000 1.244 124 I HN 0.218 nan 8.210 nan 0.000 0.421 125 A N 6.640 129.765 122.820 0.509 0.000 2.374 125 A HA 0.635 5.050 4.320 0.159 0.000 0.305 125 A C -1.422 176.529 177.584 0.612 0.000 1.053 125 A CA -0.551 51.823 52.037 0.562 0.000 0.726 125 A CB 1.540 20.759 19.000 0.365 0.000 1.229 125 A HN 0.652 nan 8.150 nan 0.000 0.431 126 L N 2.384 123.914 121.223 0.511 0.000 2.499 126 L HA 0.165 4.600 4.340 0.159 0.000 0.273 126 L C 0.163 177.014 176.870 -0.033 0.000 1.195 126 L CA 0.277 55.048 54.840 -0.114 0.000 0.882 126 L CB -0.094 41.853 42.059 -0.186 0.000 1.133 126 L HN 0.716 nan 8.230 nan 0.000 0.483 127 N N 3.161 121.773 118.700 -0.147 0.000 2.424 127 N HA -0.005 4.830 4.740 0.159 0.000 0.257 127 N C 0.739 176.184 175.510 -0.108 0.000 1.250 127 N CA -0.153 52.852 53.050 -0.074 0.000 0.946 127 N CB 0.529 38.974 38.487 -0.071 0.000 1.175 127 N HN 0.704 nan 8.380 nan 0.000 0.477 128 E N 0.271 120.422 120.200 -0.082 0.000 2.209 128 E HA -0.221 4.225 4.350 0.159 0.000 0.196 128 E C 0.331 176.862 176.600 -0.114 0.000 0.993 128 E CA 1.145 57.476 56.400 -0.114 0.000 0.819 128 E CB 0.084 29.730 29.700 -0.089 0.000 0.745 128 E HN 0.555 nan 8.360 nan 0.000 0.477 129 D N 0.412 120.751 120.400 -0.103 0.000 2.310 129 D HA -0.210 4.526 4.640 0.159 0.000 0.212 129 D C 1.106 177.331 176.300 -0.125 0.000 0.965 129 D CA 0.640 54.580 54.000 -0.100 0.000 0.879 129 D CB -0.461 40.287 40.800 -0.087 0.000 0.921 129 D HN 0.403 nan 8.370 nan 0.000 0.510 130 L N -0.414 120.709 121.223 -0.167 0.000 3.843 130 L HA -0.256 4.180 4.340 0.159 0.000 0.411 130 L C 0.664 177.395 176.870 -0.232 0.000 1.205 130 L CA 0.638 55.359 54.840 -0.198 0.000 0.945 130 L CB -2.712 39.273 42.059 -0.124 0.000 1.929 130 L HN 0.399 nan 8.230 nan 0.000 0.934 131 S N -3.517 112.025 115.700 -0.263 0.000 2.661 131 S HA 0.279 4.845 4.470 0.159 0.000 0.275 131 S C 0.343 174.783 174.600 -0.266 0.000 1.075 131 S CA 0.297 58.366 58.200 -0.219 0.000 1.251 131 S CB 1.032 64.163 63.200 -0.116 0.000 1.167 131 S HN 0.552 nan 8.310 nan 0.000 0.648 132 S N -0.452 115.031 115.700 -0.361 0.000 2.661 132 S HA 0.833 5.399 4.470 0.159 0.000 0.285 132 S C -1.835 172.512 174.600 -0.422 0.000 1.138 132 S CA -0.917 57.117 58.200 -0.278 0.000 0.855 132 S CB 0.806 63.959 63.200 -0.079 0.000 1.136 132 S HN 0.457 nan 8.310 nan 0.000 0.484 133 W N 0.072 121.412 121.300 0.067 0.000 2.781 133 W HA 0.609 5.358 4.660 0.149 0.000 0.345 133 W C -0.643 175.908 176.519 0.055 0.000 1.085 133 W CA -0.604 56.792 57.345 0.086 0.000 1.198 133 W CB 2.373 31.890 29.460 0.096 0.000 1.423 133 W HN 0.601 nan 8.180 nan 0.000 0.532 134 T N 2.500 117.256 114.554 0.337 0.000 2.809 134 T HA 0.610 5.056 4.350 0.159 0.000 0.296 134 T C -0.291 174.503 174.700 0.157 0.000 1.015 134 T CA -0.431 61.788 62.100 0.197 0.000 0.954 134 T CB 0.606 69.569 68.868 0.157 0.000 0.950 134 T HN 0.475 nan 8.240 nan 0.000 0.450 135 A N 2.165 125.017 122.820 0.054 0.000 2.301 135 A HA 0.767 5.183 4.320 0.159 0.000 0.312 135 A C 1.264 178.814 177.584 -0.056 0.000 1.182 135 A CA -0.588 51.400 52.037 -0.083 0.000 0.826 135 A CB 0.584 19.482 19.000 -0.171 0.000 1.134 135 A HN 0.927 nan 8.150 nan 0.000 0.501 136 A N 1.827 124.602 122.820 -0.075 0.000 2.072 136 A HA 0.389 4.804 4.320 0.159 0.000 0.216 136 A C 0.517 178.106 177.584 0.008 0.000 1.156 136 A CA 1.510 53.552 52.037 0.008 0.000 0.701 136 A CB -0.305 18.737 19.000 0.070 0.000 0.816 136 A HN 0.970 nan 8.150 nan 0.000 0.458 137 D N -4.846 115.528 120.400 -0.044 0.000 2.779 137 D HA 0.203 4.938 4.640 0.159 0.000 0.331 137 D C 0.551 176.789 176.300 -0.103 0.000 1.331 137 D CA 0.290 54.280 54.000 -0.016 0.000 0.866 137 D CB -0.205 40.656 40.800 0.100 0.000 1.409 137 D HN -0.054 nan 8.370 nan 0.000 0.486 138 T N -3.140 111.356 114.554 -0.097 0.000 2.995 138 T HA 0.100 4.546 4.350 0.159 0.000 0.269 138 T C 1.813 176.346 174.700 -0.278 0.000 1.091 138 T CA 1.191 63.192 62.100 -0.164 0.000 1.128 138 T CB -0.528 68.263 68.868 -0.127 0.000 0.891 138 T HN 0.578 nan 8.240 nan 0.000 0.492 139 A N 2.086 124.720 122.820 -0.310 0.000 1.855 139 A HA 0.382 4.798 4.320 0.159 0.000 0.215 139 A C 2.840 180.180 177.584 -0.406 0.000 1.191 139 A CA 1.657 53.425 52.037 -0.450 0.000 0.613 139 A CB -1.457 17.183 19.000 -0.600 0.000 0.829 139 A HN 0.708 nan 8.150 nan 0.000 0.442 140 A N -0.779 121.751 122.820 -0.482 0.000 2.019 140 A HA -0.204 4.211 4.320 0.159 0.000 0.219 140 A C 2.059 179.307 177.584 -0.560 0.000 1.164 140 A CA 1.635 53.149 52.037 -0.871 0.000 0.644 140 A CB -0.569 17.745 19.000 -1.144 0.000 0.805 140 A HN 0.677 nan 8.150 nan 0.000 0.449 141 Q N -0.658 118.902 119.800 -0.398 0.000 2.226 141 Q HA -0.128 4.308 4.340 0.159 0.000 0.204 141 Q C 1.800 177.594 176.000 -0.343 0.000 0.975 141 Q CA 1.044 56.660 55.803 -0.313 0.000 0.866 141 Q CB -0.240 28.364 28.738 -0.222 0.000 0.915 141 Q HN 0.611 nan 8.270 nan 0.000 0.440 142 I N 0.319 120.632 120.570 -0.428 0.000 2.226 142 I HA -0.212 4.053 4.170 0.159 0.000 0.245 142 I C 2.130 178.011 176.117 -0.394 0.000 1.100 142 I CA 1.471 62.502 61.300 -0.450 0.000 1.374 142 I CB -1.507 36.036 38.000 -0.762 0.000 1.057 142 I HN 0.167 nan 8.210 nan 0.000 0.413 143 T N 0.459 114.751 114.554 -0.436 0.000 2.708 143 T HA -0.260 4.185 4.350 0.159 0.000 0.266 143 T C 1.877 176.078 174.700 -0.832 0.000 1.037 143 T CA 1.673 63.383 62.100 -0.650 0.000 1.146 143 T CB -0.241 68.178 68.868 -0.749 0.000 0.865 143 T HN 0.389 nan 8.240 nan 0.000 0.435 144 Q N 0.670 120.070 119.800 -0.667 0.000 2.096 144 Q HA -0.165 4.271 4.340 0.159 0.000 0.204 144 Q C 2.456 178.281 176.000 -0.292 0.000 0.982 144 Q CA 1.479 56.959 55.803 -0.538 0.000 0.850 144 Q CB -0.033 28.506 28.738 -0.332 0.000 0.901 144 Q HN 0.436 nan 8.270 nan 0.000 0.422 145 R N -0.030 120.334 120.500 -0.227 0.000 2.073 145 R HA -0.099 4.337 4.340 0.159 0.000 0.234 145 R C 2.429 178.686 176.300 -0.072 0.000 1.134 145 R CA 1.662 57.690 56.100 -0.120 0.000 0.952 145 R CB -0.063 30.161 30.300 -0.125 0.000 0.850 145 R HN 0.196 nan 8.270 nan 0.000 0.433 146 K N -0.600 119.737 120.400 -0.105 0.000 2.057 146 K HA -0.173 4.242 4.320 0.159 0.000 0.207 146 K C 1.818 178.508 176.600 0.150 0.000 1.049 146 K CA 1.262 57.549 56.287 0.000 0.000 0.931 146 K CB -0.087 32.404 32.500 -0.015 0.000 0.714 146 K HN 0.241 nan 8.250 nan 0.000 0.440 147 W N 1.722 122.909 121.300 -0.189 0.000 2.436 147 W HA -0.022 4.709 4.660 0.119 0.000 0.284 147 W C 1.770 178.265 176.519 -0.040 0.000 1.225 147 W CA 0.407 57.638 57.345 -0.190 0.000 1.271 147 W CB -0.530 28.633 29.460 -0.495 0.000 1.114 147 W HN 0.206 nan 8.180 nan 0.000 0.559 148 E N -0.162 120.145 120.200 0.179 0.000 2.107 148 E HA -0.095 4.350 4.350 0.159 0.000 0.191 148 E C 2.334 179.004 176.600 0.117 0.000 0.982 148 E CA 1.283 57.794 56.400 0.185 0.000 0.809 148 E CB -0.323 29.465 29.700 0.145 0.000 0.756 148 E HN 0.092 nan 8.360 nan 0.000 0.459 149 A N 1.138 124.006 122.820 0.081 0.000 1.969 149 A HA -0.032 4.383 4.320 0.159 0.000 0.218 149 A C 2.193 179.810 177.584 0.054 0.000 1.169 149 A CA 1.523 53.592 52.037 0.054 0.000 0.635 149 A CB -0.278 18.743 19.000 0.034 0.000 0.810 149 A HN 0.255 nan 8.150 nan 0.000 0.445 150 A N -1.569 121.293 122.820 0.069 0.000 2.307 150 A HA 0.346 4.762 4.320 0.159 0.000 0.218 150 A C 0.967 178.572 177.584 0.034 0.000 1.228 150 A CA 0.109 52.170 52.037 0.041 0.000 0.857 150 A CB -0.290 18.728 19.000 0.030 0.000 0.897 150 A HN 0.426 nan 8.150 nan 0.000 0.495 151 R N -1.224 119.318 120.500 0.070 0.000 3.416 151 R HA -0.165 4.271 4.340 0.159 0.000 0.263 151 R C 0.715 177.044 176.300 0.048 0.000 1.053 151 R CA 0.513 56.656 56.100 0.072 0.000 0.705 151 R CB -2.403 27.919 30.300 0.037 0.000 1.124 151 R HN 0.355 nan 8.270 nan 0.000 0.444 152 V N -0.255 119.696 119.914 0.062 0.000 2.343 152 V HA -0.317 3.898 4.120 0.159 0.000 0.247 152 V C 2.654 178.773 176.094 0.042 0.000 1.051 152 V CA 2.370 64.645 62.300 -0.042 0.000 1.036 152 V CB -0.476 31.187 31.823 -0.267 0.000 0.654 152 V HN 0.696 nan 8.190 nan 0.000 0.451 153 A N -0.076 122.864 122.820 0.201 0.000 1.908 153 A HA -0.266 4.150 4.320 0.159 0.000 0.218 153 A C 2.118 179.662 177.584 -0.066 0.000 1.181 153 A CA 2.099 54.124 52.037 -0.021 0.000 0.627 153 A CB -0.507 18.399 19.000 -0.157 0.000 0.818 153 A HN 0.561 nan 8.150 nan 0.000 0.445 154 E N -0.059 120.129 120.200 -0.020 0.000 2.110 154 E HA -0.190 4.255 4.350 0.159 0.000 0.193 154 E C 2.253 178.837 176.600 -0.027 0.000 0.988 154 E CA 1.589 57.973 56.400 -0.026 0.000 0.804 154 E CB -0.247 29.448 29.700 -0.007 0.000 0.745 154 E HN 0.771 nan 8.360 nan 0.000 0.458 155 Q N -0.095 119.684 119.800 -0.036 0.000 2.079 155 Q HA -0.081 4.355 4.340 0.159 0.000 0.200 155 Q C 2.273 178.253 176.000 -0.033 0.000 0.974 155 Q CA 0.953 56.731 55.803 -0.042 0.000 0.840 155 Q CB -0.122 28.569 28.738 -0.077 0.000 0.898 155 Q HN 0.291 nan 8.270 nan 0.000 0.430 156 L N 0.402 121.582 121.223 -0.072 0.000 2.083 156 L HA -0.189 4.246 4.340 0.159 0.000 0.209 156 L C 2.705 179.596 176.870 0.035 0.000 1.083 156 L CA 1.127 55.940 54.840 -0.045 0.000 0.752 156 L CB -0.400 41.573 42.059 -0.143 0.000 0.899 156 L HN 0.213 nan 8.230 nan 0.000 0.433 157 R N 0.412 120.901 120.500 -0.018 0.000 2.096 157 R HA -0.191 4.244 4.340 0.159 0.000 0.235 157 R C 2.253 178.561 176.300 0.013 0.000 1.127 157 R CA 1.478 57.570 56.100 -0.013 0.000 0.968 157 R CB -0.199 30.074 30.300 -0.045 0.000 0.861 157 R HN 0.341 nan 8.270 nan 0.000 0.440 158 A N 0.083 122.918 122.820 0.026 0.000 1.930 158 A HA -0.203 4.212 4.320 0.159 0.000 0.217 158 A C 1.977 179.600 177.584 0.065 0.000 1.175 158 A CA 1.214 53.272 52.037 0.035 0.000 0.627 158 A CB -0.787 18.234 19.000 0.034 0.000 0.815 158 A HN 0.632 nan 8.150 nan 0.000 0.443 159 Y N 0.475 120.776 120.300 0.002 0.000 2.163 159 Y HA -0.120 4.531 4.550 0.168 0.000 0.288 159 Y C 1.877 177.825 175.900 0.080 0.000 1.136 159 Y CA 1.867 59.987 58.100 0.034 0.000 1.147 159 Y CB -0.322 38.136 38.460 -0.004 0.000 0.987 159 Y HN 0.190 nan 8.280 nan 0.000 0.509 160 L N 0.023 121.225 121.223 -0.035 0.000 2.093 160 L HA -0.151 4.284 4.340 0.159 0.000 0.208 160 L C 2.206 179.024 176.870 -0.087 0.000 1.085 160 L CA 1.608 56.407 54.840 -0.068 0.000 0.755 160 L CB -0.430 41.691 42.059 0.104 0.000 0.904 160 L HN 0.264 nan 8.230 nan 0.000 0.435 161 E N -0.540 119.626 120.200 -0.056 0.000 2.371 161 E HA -0.027 4.418 4.350 0.159 0.000 0.194 161 E C 1.678 178.248 176.600 -0.050 0.000 1.012 161 E CA 0.561 56.935 56.400 -0.043 0.000 0.860 161 E CB 0.202 29.885 29.700 -0.028 0.000 0.811 161 E HN 0.536 nan 8.360 nan 0.000 0.502 162 G N 0.961 109.718 108.800 -0.071 0.000 2.529 162 G HA2 -0.068 3.988 3.960 0.159 0.000 0.220 162 G HA3 -0.068 3.988 3.960 0.159 0.000 0.220 162 G C 1.089 175.959 174.900 -0.050 0.000 1.976 162 G CA -0.178 44.896 45.100 -0.043 0.000 0.789 162 G HN -0.003 nan 8.290 nan 0.000 0.695 163 E N -0.523 119.647 120.200 -0.049 0.000 2.085 163 E HA -0.164 4.281 4.350 0.159 0.000 0.194 163 E C 2.465 179.085 176.600 0.033 0.000 0.994 163 E CA 1.057 57.517 56.400 0.100 0.000 0.801 163 E CB -0.249 29.561 29.700 0.182 0.000 0.743 163 E HN 0.332 nan 8.360 nan 0.000 0.453 164 c N 0.298 118.665 118.600 -0.389 0.000 2.413 164 c HA -0.147 4.518 4.570 0.159 0.000 0.277 164 c C 2.700 176.807 174.090 0.028 0.000 1.228 164 c CA 0.910 57.131 56.329 -0.180 0.000 1.731 164 c CB -0.785 41.563 42.510 -0.270 0.000 2.042 164 c HN 0.216 nan 8.230 nan 0.000 0.468 165 V N 0.520 120.422 119.914 -0.020 0.000 2.358 165 V HA -0.167 4.048 4.120 0.159 0.000 0.246 165 V C 2.365 178.441 176.094 -0.030 0.000 1.047 165 V CA 2.368 64.665 62.300 -0.004 0.000 1.035 165 V CB -0.764 31.048 31.823 -0.018 0.000 0.658 165 V HN 0.602 nan 8.190 nan 0.000 0.452 166 E N -1.134 119.043 120.200 -0.037 0.000 2.072 166 E HA -0.234 4.211 4.350 0.159 0.000 0.191 166 E C 2.021 178.475 176.600 -0.244 0.000 0.985 166 E CA 1.713 58.035 56.400 -0.131 0.000 0.801 166 E CB -0.192 29.431 29.700 -0.129 0.000 0.750 166 E HN 0.713 nan 8.360 nan 0.000 0.452 167 W N 0.463 121.639 121.300 -0.206 0.000 2.453 167 W HA -0.012 4.748 4.660 0.167 0.000 0.289 167 W C 2.066 178.172 176.519 -0.689 0.000 1.215 167 W CA 0.027 57.111 57.345 -0.435 0.000 1.297 167 W CB -0.414 28.898 29.460 -0.247 0.000 1.113 167 W HN 0.102 nan 8.180 nan 0.000 0.551 168 L N 1.101 122.265 121.223 -0.098 0.000 2.079 168 L HA -0.157 4.278 4.340 0.159 0.000 0.210 168 L C 2.294 179.068 176.870 -0.160 0.000 1.081 168 L CA 1.914 56.721 54.840 -0.054 0.000 0.752 168 L CB -0.742 41.353 42.059 0.060 0.000 0.896 168 L HN -0.072 nan 8.230 nan 0.000 0.433 169 R N -0.965 119.428 120.500 -0.178 0.000 2.090 169 R HA -0.102 4.333 4.340 0.159 0.000 0.228 169 R C 2.539 178.700 176.300 -0.232 0.000 1.110 169 R CA 1.322 57.314 56.100 -0.180 0.000 0.973 169 R CB -0.272 29.938 30.300 -0.151 0.000 0.869 169 R HN 0.374 nan 8.270 nan 0.000 0.440 170 R N -0.424 119.883 120.500 -0.321 0.000 2.073 170 R HA -0.194 4.242 4.340 0.159 0.000 0.234 170 R C 1.657 177.850 176.300 -0.178 0.000 1.134 170 R CA 1.758 57.674 56.100 -0.307 0.000 0.952 170 R CB -0.317 29.702 30.300 -0.469 0.000 0.850 170 R HN 0.222 nan 8.270 nan 0.000 0.433 171 Y N 0.997 121.199 120.300 -0.162 0.000 2.181 171 Y HA -0.166 4.477 4.550 0.156 0.000 0.288 171 Y C 2.251 177.776 175.900 -0.625 0.000 1.146 171 Y CA 0.825 58.707 58.100 -0.362 0.000 1.164 171 Y CB -0.779 37.439 38.460 -0.404 0.000 0.982 171 Y HN 0.063 nan 8.280 nan 0.000 0.515 172 L N -0.371 120.643 121.223 -0.348 0.000 2.083 172 L HA -0.209 4.226 4.340 0.159 0.000 0.209 172 L C 2.501 179.173 176.870 -0.330 0.000 1.083 172 L CA 1.730 56.314 54.840 -0.427 0.000 0.752 172 L CB -0.385 41.428 42.059 -0.411 0.000 0.899 172 L HN 0.141 nan 8.230 nan 0.000 0.433 173 E N 0.543 120.603 120.200 -0.234 0.000 2.028 173 E HA -0.179 4.266 4.350 0.159 0.000 0.190 173 E C 1.911 178.427 176.600 -0.139 0.000 0.984 173 E CA 1.378 57.681 56.400 -0.162 0.000 0.800 173 E CB -0.067 29.556 29.700 -0.128 0.000 0.758 173 E HN 0.285 nan 8.360 nan 0.000 0.448 174 N N -0.161 118.469 118.700 -0.117 0.000 2.223 174 N HA -0.062 4.774 4.740 0.159 0.000 0.185 174 N C 1.237 176.711 175.510 -0.060 0.000 1.016 174 N CA 1.396 54.430 53.050 -0.027 0.000 0.863 174 N CB -0.377 38.170 38.487 0.100 0.000 0.983 174 N HN 0.284 nan 8.380 nan 0.000 0.429 175 G N 0.706 109.296 108.800 -0.350 0.000 3.523 175 G HA2 -0.003 4.053 3.960 0.159 0.000 0.270 175 G HA3 -0.003 4.053 3.960 0.159 0.000 0.270 175 G C 1.112 175.808 174.900 -0.340 0.000 1.134 175 G CA -0.292 44.483 45.100 -0.541 0.000 0.825 175 G HN 0.379 nan 8.290 nan 0.000 0.534 176 K N 0.367 120.642 120.400 -0.208 0.000 2.360 176 K HA -0.045 4.370 4.320 0.159 0.000 0.201 176 K C 1.656 178.212 176.600 -0.073 0.000 1.046 176 K CA 1.175 57.377 56.287 -0.142 0.000 0.945 176 K CB 0.013 32.453 32.500 -0.099 0.000 0.750 176 K HN 0.388 nan 8.250 nan 0.000 0.464 177 E N 1.475 121.647 120.200 -0.047 0.000 2.077 177 E HA -0.194 4.251 4.350 0.159 0.000 0.193 177 E C 1.465 178.057 176.600 -0.012 0.000 0.989 177 E CA 2.150 58.544 56.400 -0.010 0.000 0.800 177 E CB 0.081 29.790 29.700 0.015 0.000 0.746 177 E HN 0.615 nan 8.360 nan 0.000 0.452 178 T N -1.682 112.853 114.554 -0.031 0.000 3.071 178 T HA 0.113 4.559 4.350 0.159 0.000 0.239 178 T C 2.070 176.721 174.700 -0.083 0.000 0.997 178 T CA 0.032 62.098 62.100 -0.056 0.000 1.134 178 T CB -0.426 68.435 68.868 -0.011 0.000 0.928 178 T HN 0.079 nan 8.240 nan 0.000 0.453 179 L N 0.815 121.976 121.223 -0.105 0.000 2.201 179 L HA 0.074 4.510 4.340 0.159 0.000 0.212 179 L C 2.173 179.080 176.870 0.062 0.000 1.105 179 L CA 1.157 55.964 54.840 -0.055 0.000 0.775 179 L CB -0.541 41.348 42.059 -0.283 0.000 0.913 179 L HN 0.342 nan 8.230 nan 0.000 0.440 180 Q N 0.019 119.829 119.800 0.016 0.000 2.201 180 Q HA 0.185 4.621 4.340 0.159 0.000 0.236 180 Q C -0.006 176.058 176.000 0.107 0.000 0.857 180 Q CA -0.075 55.781 55.803 0.089 0.000 1.025 180 Q CB 0.631 29.384 28.738 0.024 0.000 1.124 180 Q HN 0.229 nan 8.270 nan 0.000 0.473 181 R N 0.738 121.316 120.500 0.130 0.000 2.502 181 R HA 0.585 5.020 4.340 0.159 0.000 0.300 181 R C -1.529 174.920 176.300 0.249 0.000 0.984 181 R CA -0.271 55.913 56.100 0.140 0.000 0.882 181 R CB 1.367 31.715 30.300 0.080 0.000 1.180 181 R HN 0.110 nan 8.270 nan 0.000 0.444 182 A N 3.995 126.972 122.820 0.262 0.000 2.274 182 A HA 0.329 4.745 4.320 0.159 0.000 0.309 182 A C -0.912 176.862 177.584 0.317 0.000 1.226 182 A CA -0.684 51.573 52.037 0.366 0.000 0.853 182 A CB 0.699 19.875 19.000 0.292 0.000 1.146 182 A HN 0.722 nan 8.150 nan 0.000 0.518 183 D N 4.872 125.492 120.400 0.367 0.000 2.317 183 D HA 0.351 5.087 4.640 0.159 0.000 0.234 183 D C -2.421 173.990 176.300 0.185 0.000 1.112 183 D CA -0.949 53.199 54.000 0.246 0.000 0.840 183 D CB 1.499 42.433 40.800 0.223 0.000 1.078 183 D HN 0.323 nan 8.370 nan 0.000 0.486 184 P HA 0.155 nan 4.420 nan 0.000 0.272 184 P C -2.552 174.739 177.300 -0.015 0.000 1.223 184 P CA -1.285 61.820 63.100 0.008 0.000 0.784 184 P CB 0.011 31.753 31.700 0.070 0.000 0.923 185 P HA 0.162 nan 4.420 nan 0.000 0.271 185 P C -0.531 176.829 177.300 0.099 0.000 1.216 185 P CA 0.064 63.201 63.100 0.061 0.000 0.776 185 P CB 0.577 32.203 31.700 -0.123 0.000 0.881 186 K N 1.410 121.908 120.400 0.164 0.000 2.258 186 K HA 0.425 4.840 4.320 0.159 0.000 0.284 186 K C 0.500 177.231 176.600 0.218 0.000 1.051 186 K CA -0.245 56.135 56.287 0.155 0.000 0.923 186 K CB 0.580 33.164 32.500 0.140 0.000 1.046 186 K HN 0.500 nan 8.250 nan 0.000 0.474 187 T N 0.243 114.919 114.554 0.202 0.000 2.893 187 T HA 0.555 5.001 4.350 0.159 0.000 0.291 187 T C -0.757 174.136 174.700 0.322 0.000 1.028 187 T CA -0.962 61.278 62.100 0.233 0.000 0.995 187 T CB 1.423 70.356 68.868 0.109 0.000 1.051 187 T HN 0.817 nan 8.240 nan 0.000 0.470 188 H N -0.941 118.245 119.070 0.194 0.000 2.987 188 H HA 0.562 5.214 4.556 0.159 0.000 0.316 188 H C -2.179 173.350 175.328 0.334 0.000 1.380 188 H CA -0.925 55.243 56.048 0.199 0.000 1.160 188 H CB 0.847 30.690 29.762 0.136 0.000 1.865 188 H HN 0.584 nan 8.280 nan 0.000 0.521 189 V N 2.195 122.316 119.914 0.344 0.000 2.417 189 V HA 0.422 4.637 4.120 0.159 0.000 0.291 189 V C 0.568 176.953 176.094 0.485 0.000 1.024 189 V CA -0.155 62.388 62.300 0.404 0.000 0.861 189 V CB 1.325 33.445 31.823 0.495 0.000 0.985 189 V HN 1.012 nan 8.190 nan 0.000 0.436 190 T N 0.651 115.423 114.554 0.364 0.000 2.952 190 T HA 0.532 4.977 4.350 0.159 0.000 0.286 190 T C -0.615 173.837 174.700 -0.413 0.000 1.024 190 T CA -0.635 61.537 62.100 0.120 0.000 1.029 190 T CB 1.853 70.844 68.868 0.207 0.000 1.094 190 T HN 0.722 nan 8.240 nan 0.000 0.515 191 H N 0.871 119.327 119.070 -1.022 0.000 2.658 191 H HA 0.274 4.926 4.556 0.159 0.000 0.337 191 H C -1.193 173.529 175.328 -1.009 0.000 1.009 191 H CA -0.582 54.743 56.048 -1.205 0.000 1.231 191 H CB 0.889 29.468 29.762 -1.971 0.000 1.508 191 H HN 0.764 nan 8.280 nan 0.000 0.517 192 H N 5.719 124.436 119.070 -0.588 0.000 2.866 192 H HA 0.218 4.870 4.556 0.159 0.000 0.287 192 H C -2.593 172.507 175.328 -0.379 0.000 1.106 192 H CA -1.878 53.962 56.048 -0.347 0.000 1.396 192 H CB 1.231 30.841 29.762 -0.253 0.000 1.469 192 H HN 0.442 nan 8.280 nan 0.000 0.500 193 P HA -0.038 nan 4.420 nan 0.000 0.259 193 P C 0.767 178.003 177.300 -0.107 0.000 1.163 193 P CA 0.543 63.555 63.100 -0.146 0.000 0.760 193 P CB 0.885 32.558 31.700 -0.046 0.000 0.762 194 I N 1.068 121.568 120.570 -0.117 0.000 2.556 194 I HA -0.023 4.242 4.170 0.159 0.000 0.251 194 I C 1.235 177.315 176.117 -0.062 0.000 1.105 194 I CA 1.015 62.265 61.300 -0.083 0.000 1.436 194 I CB 0.083 38.032 38.000 -0.085 0.000 1.139 194 I HN 0.426 nan 8.210 nan 0.000 0.438 195 S N -0.822 114.837 115.700 -0.069 0.000 2.752 195 S HA 0.133 4.698 4.470 0.159 0.000 0.284 195 S C 0.132 174.652 174.600 -0.134 0.000 1.189 195 S CA -0.307 57.842 58.200 -0.086 0.000 0.835 195 S CB 0.986 64.157 63.200 -0.049 0.000 1.192 195 S HN 0.258 nan 8.310 nan 0.000 0.506 196 D N 0.169 120.419 120.400 -0.250 0.000 2.263 196 D HA -0.175 4.561 4.640 0.159 0.000 0.208 196 D C 1.095 177.235 176.300 -0.267 0.000 0.971 196 D CA 1.415 55.242 54.000 -0.289 0.000 0.867 196 D CB -0.628 39.959 40.800 -0.355 0.000 0.929 196 D HN 0.670 nan 8.370 nan 0.000 0.492 197 H N 0.523 119.585 119.070 -0.013 0.000 2.520 197 H HA 0.221 4.872 4.556 0.159 0.000 0.279 197 H C 0.766 176.078 175.328 -0.028 0.000 0.990 197 H CA 0.728 56.767 56.048 -0.014 0.000 1.288 197 H CB 0.674 30.426 29.762 -0.015 0.000 1.446 197 H HN 0.541 nan 8.280 nan 0.000 0.538 198 E N -0.221 120.003 120.200 0.040 0.000 2.445 198 E HA 0.720 5.166 4.350 0.159 0.000 0.279 198 E C -1.478 175.046 176.600 -0.126 0.000 1.018 198 E CA -1.339 55.038 56.400 -0.039 0.000 0.816 198 E CB 2.417 32.092 29.700 -0.041 0.000 1.356 198 E HN 0.032 nan 8.360 nan 0.000 0.462 199 A N 0.594 123.275 122.820 -0.231 0.000 2.594 199 A HA 0.615 5.031 4.320 0.159 0.000 0.295 199 A C -1.001 176.303 177.584 -0.466 0.000 1.071 199 A CA -0.732 51.064 52.037 -0.400 0.000 0.685 199 A CB 2.029 20.621 19.000 -0.681 0.000 1.285 199 A HN 0.449 nan 8.150 nan 0.000 0.405 200 T N 2.112 116.399 114.554 -0.446 0.000 2.771 200 T HA 0.503 4.949 4.350 0.159 0.000 0.291 200 T C -0.223 174.189 174.700 -0.480 0.000 0.954 200 T CA 0.075 61.942 62.100 -0.387 0.000 1.045 200 T CB 0.042 68.774 68.868 -0.226 0.000 0.917 200 T HN 0.400 nan 8.240 nan 0.000 0.484 201 L N 4.037 124.930 121.223 -0.551 0.000 2.257 201 L HA 0.511 4.947 4.340 0.159 0.000 0.290 201 L C 0.569 177.303 176.870 -0.227 0.000 1.044 201 L CA -0.611 53.943 54.840 -0.477 0.000 0.810 201 L CB 0.932 42.541 42.059 -0.751 0.000 1.193 201 L HN 0.415 nan 8.230 nan 0.000 0.425 202 R N 3.029 123.541 120.500 0.021 0.000 2.343 202 R HA 0.375 4.811 4.340 0.159 0.000 0.320 202 R C -1.089 175.329 176.300 0.197 0.000 0.956 202 R CA -0.429 55.683 56.100 0.019 0.000 0.836 202 R CB 1.398 31.521 30.300 -0.294 0.000 1.151 202 R HN 0.676 nan 8.270 nan 0.000 0.450 203 c N 6.759 125.540 118.600 0.302 0.000 2.285 203 c HA 0.524 5.189 4.570 0.159 0.000 0.335 203 c C -0.891 173.182 174.090 -0.028 0.000 1.267 203 c CA -0.663 55.727 56.329 0.103 0.000 1.762 203 c CB -0.601 41.776 42.510 -0.222 0.000 2.365 203 c HN 0.879 nan 8.230 nan 0.000 0.527 204 W N 4.147 125.414 121.300 -0.056 0.000 2.496 204 W HA 0.617 5.372 4.660 0.159 0.000 0.327 204 W C -0.022 176.538 176.519 0.067 0.000 1.086 204 W CA -0.443 56.912 57.345 0.017 0.000 1.222 204 W CB 1.343 30.688 29.460 -0.192 0.000 1.304 204 W HN 0.895 nan 8.180 nan 0.000 0.547 205 A N 4.142 127.204 122.820 0.403 0.000 2.357 205 A HA 0.848 5.263 4.320 0.159 0.000 0.295 205 A C -1.463 176.467 177.584 0.576 0.000 1.121 205 A CA -0.581 51.659 52.037 0.338 0.000 0.742 205 A CB 0.444 19.483 19.000 0.065 0.000 1.181 205 A HN 0.671 nan 8.150 nan 0.000 0.454 206 L N 1.322 122.842 121.223 0.495 0.000 2.370 206 L HA 0.762 5.197 4.340 0.159 0.000 0.266 206 L C 1.138 178.197 176.870 0.316 0.000 1.002 206 L CA -0.199 54.882 54.840 0.402 0.000 0.818 206 L CB 2.156 44.395 42.059 0.301 0.000 1.325 206 L HN 1.261 nan 8.230 nan 0.000 0.418 207 G N 1.586 110.473 108.800 0.144 0.000 2.147 207 G HA2 -0.286 3.769 3.960 0.159 0.000 0.244 207 G HA3 -0.286 3.769 3.960 0.159 0.000 0.244 207 G C -0.291 174.690 174.900 0.135 0.000 1.005 207 G CA 0.441 45.594 45.100 0.089 0.000 0.713 207 G HN 0.558 nan 8.290 nan 0.000 0.515 208 F N -1.118 118.895 119.950 0.106 0.000 2.432 208 F HA 0.859 5.481 4.527 0.159 0.000 0.329 208 F C -0.256 175.729 175.800 0.308 0.000 1.076 208 F CA -2.630 55.394 58.000 0.040 0.000 1.018 208 F CB 1.229 40.051 39.000 -0.296 0.000 1.201 208 F HN 0.173 nan 8.300 nan 0.000 0.489 209 Y N 3.569 124.111 120.300 0.404 0.000 2.441 209 Y HA 0.512 5.156 4.550 0.157 0.000 0.334 209 Y C -2.885 173.328 175.900 0.522 0.000 1.061 209 Y CA -2.441 55.934 58.100 0.458 0.000 1.032 209 Y CB 2.396 41.040 38.460 0.306 0.000 1.266 209 Y HN 0.519 nan 8.280 nan 0.000 0.441 210 P HA 0.199 nan 4.420 nan 0.000 0.286 210 P C -0.043 177.213 177.300 -0.072 0.000 1.293 210 P CA 0.415 63.107 63.100 -0.680 0.000 0.770 210 P CB 0.851 32.196 31.700 -0.591 0.000 1.206 211 A N -0.968 121.580 122.820 -0.454 0.000 1.972 211 A HA -0.129 4.286 4.320 0.159 0.000 0.219 211 A C 1.140 178.699 177.584 -0.041 0.000 1.169 211 A CA 1.195 52.914 52.037 -0.529 0.000 0.635 211 A CB -1.237 17.075 19.000 -1.147 0.000 0.810 211 A HN 0.595 nan 8.150 nan 0.000 0.446 212 E N -0.110 120.012 120.200 -0.130 0.000 2.480 212 E HA 0.351 4.797 4.350 0.159 0.000 0.258 212 E C -0.519 176.034 176.600 -0.078 0.000 0.984 212 E CA 0.500 56.830 56.400 -0.117 0.000 0.930 212 E CB -0.040 29.558 29.700 -0.170 0.000 0.936 212 E HN 0.423 nan 8.360 nan 0.000 0.466 213 I N 2.819 123.345 120.570 -0.073 0.000 2.882 213 I HA 0.321 4.586 4.170 0.159 0.000 0.298 213 I C -1.406 174.650 176.117 -0.101 0.000 1.462 213 I CA -0.357 60.879 61.300 -0.108 0.000 1.000 213 I CB 2.206 40.038 38.000 -0.281 0.000 1.340 213 I HN 0.470 nan 8.210 nan 0.000 0.462 214 T N 6.666 121.161 114.554 -0.097 0.000 2.812 214 T HA 0.599 5.044 4.350 0.159 0.000 0.282 214 T C -0.842 173.812 174.700 -0.076 0.000 0.990 214 T CA -0.446 61.611 62.100 -0.072 0.000 0.960 214 T CB 1.229 70.065 68.868 -0.053 0.000 0.948 214 T HN 0.282 nan 8.240 nan 0.000 0.438 215 L N 4.014 125.197 121.223 -0.067 0.000 2.376 215 L HA 0.692 5.128 4.340 0.159 0.000 0.275 215 L C -0.063 176.781 176.870 -0.043 0.000 0.987 215 L CA -0.776 54.018 54.840 -0.077 0.000 0.828 215 L CB 1.989 44.003 42.059 -0.075 0.000 1.249 215 L HN 0.806 nan 8.230 nan 0.000 0.409 216 T N -2.151 112.370 114.554 -0.054 0.000 2.916 216 T HA 0.511 4.957 4.350 0.159 0.000 0.305 216 T C -1.267 173.440 174.700 0.011 0.000 1.119 216 T CA -0.731 61.386 62.100 0.029 0.000 1.008 216 T CB 1.433 70.330 68.868 0.049 0.000 1.129 216 T HN 0.347 nan 8.240 nan 0.000 0.480 217 W N 1.254 122.646 121.300 0.155 0.000 2.496 217 W HA 0.594 5.349 4.660 0.159 0.000 0.327 217 W C 0.410 177.052 176.519 0.204 0.000 1.086 217 W CA -0.493 56.978 57.345 0.210 0.000 1.222 217 W CB 1.611 31.188 29.460 0.195 0.000 1.304 217 W HN 0.660 nan 8.180 nan 0.000 0.547 218 Q N 1.818 121.934 119.800 0.526 0.000 2.359 218 Q HA 0.589 5.024 4.340 0.159 0.000 0.275 218 Q C -0.826 175.302 176.000 0.213 0.000 1.082 218 Q CA -1.401 54.579 55.803 0.294 0.000 0.849 218 Q CB 2.749 31.597 28.738 0.183 0.000 1.377 218 Q HN 0.377 nan 8.270 nan 0.000 0.452 219 R N 1.337 121.826 120.500 -0.017 0.000 2.451 219 R HA 0.141 4.576 4.340 0.159 0.000 0.307 219 R C -1.076 175.128 176.300 -0.160 0.000 0.965 219 R CA -0.231 55.679 56.100 -0.316 0.000 0.865 219 R CB 0.722 30.692 30.300 -0.550 0.000 1.174 219 R HN 0.657 nan 8.270 nan 0.000 0.455 220 D N 4.040 124.367 120.400 -0.123 0.000 2.706 220 D HA -0.228 4.508 4.640 0.159 0.000 0.230 220 D C 0.623 176.915 176.300 -0.014 0.000 1.184 220 D CA 1.765 55.739 54.000 -0.043 0.000 0.628 220 D CB -0.819 39.950 40.800 -0.051 0.000 1.019 220 D HN 1.107 nan 8.370 nan 0.000 0.415 221 G N -0.068 108.740 108.800 0.014 0.000 2.176 221 G HA2 -0.332 3.724 3.960 0.159 0.000 0.253 221 G HA3 -0.332 3.724 3.960 0.159 0.000 0.253 221 G C 0.060 174.948 174.900 -0.020 0.000 0.979 221 G CA 0.509 45.613 45.100 0.007 0.000 0.641 221 G HN 0.559 nan 8.290 nan 0.000 0.530 222 E N 1.305 121.496 120.200 -0.014 0.000 2.158 222 E HA 0.476 4.922 4.350 0.159 0.000 0.271 222 E C -0.072 176.535 176.600 0.012 0.000 0.911 222 E CA -0.809 55.584 56.400 -0.012 0.000 0.767 222 E CB 0.555 30.247 29.700 -0.014 0.000 1.120 222 E HN 0.199 nan 8.360 nan 0.000 0.405 223 D N 3.238 123.643 120.400 0.009 0.000 2.506 223 D HA -0.036 4.699 4.640 0.159 0.000 0.234 223 D C -0.171 176.173 176.300 0.072 0.000 1.143 223 D CA 0.659 54.685 54.000 0.042 0.000 0.871 223 D CB 0.833 41.644 40.800 0.017 0.000 1.190 223 D HN 0.460 nan 8.370 nan 0.000 0.459 224 Q N 1.389 121.265 119.800 0.127 0.000 2.354 224 Q HA 0.100 4.536 4.340 0.159 0.000 0.372 224 Q C -0.110 175.959 176.000 0.114 0.000 0.923 224 Q CA -0.075 55.807 55.803 0.131 0.000 1.123 224 Q CB 0.543 29.402 28.738 0.201 0.000 1.298 224 Q HN 0.271 nan 8.270 nan 0.000 0.419 225 T N 1.154 115.756 114.554 0.081 0.000 3.418 225 T HA 0.050 4.495 4.350 0.159 0.000 0.239 225 T C 1.214 175.941 174.700 0.043 0.000 0.905 225 T CA 0.117 62.256 62.100 0.064 0.000 0.929 225 T CB -0.126 68.770 68.868 0.046 0.000 1.121 225 T HN 0.447 nan 8.240 nan 0.000 0.608 226 Q N -1.085 118.742 119.800 0.045 0.000 2.210 226 Q HA 0.225 4.660 4.340 0.159 0.000 0.252 226 Q C 0.284 176.304 176.000 0.032 0.000 0.811 226 Q CA -0.114 55.708 55.803 0.032 0.000 0.953 226 Q CB 0.364 29.117 28.738 0.024 0.000 1.136 226 Q HN 0.096 nan 8.270 nan 0.000 0.491 227 D N 1.308 121.735 120.400 0.045 0.000 2.369 227 D HA 0.085 4.820 4.640 0.159 0.000 0.211 227 D C -0.352 175.971 176.300 0.038 0.000 1.077 227 D CA 0.390 54.410 54.000 0.034 0.000 0.842 227 D CB 0.792 41.614 40.800 0.037 0.000 0.947 227 D HN 0.069 nan 8.370 nan 0.000 0.509 228 T N 1.120 115.718 114.554 0.073 0.000 2.749 228 T HA 0.120 4.565 4.350 0.159 0.000 0.295 228 T C 0.123 174.874 174.700 0.085 0.000 0.936 228 T CA -0.369 61.798 62.100 0.111 0.000 1.060 228 T CB 1.456 70.434 68.868 0.183 0.000 0.904 228 T HN -0.016 nan 8.240 nan 0.000 0.500 229 E N 3.503 123.764 120.200 0.101 0.000 2.152 229 E HA 0.281 4.726 4.350 0.159 0.000 0.285 229 E C -1.086 175.550 176.600 0.061 0.000 1.043 229 E CA -0.653 55.798 56.400 0.086 0.000 0.839 229 E CB 0.381 30.171 29.700 0.151 0.000 1.069 229 E HN 0.289 nan 8.360 nan 0.000 0.399 230 L N 6.859 128.045 121.223 -0.062 0.000 2.319 230 L HA 0.266 4.701 4.340 0.159 0.000 0.281 230 L C -0.603 176.074 176.870 -0.322 0.000 1.005 230 L CA -0.818 53.930 54.840 -0.153 0.000 0.828 230 L CB 1.443 43.462 42.059 -0.066 0.000 1.227 230 L HN 0.422 nan 8.230 nan 0.000 0.415 231 V N 1.651 121.186 119.914 -0.631 0.000 2.953 231 V HA 0.431 4.646 4.120 0.159 0.000 0.304 231 V C 0.405 176.292 176.094 -0.346 0.000 1.073 231 V CA -0.797 61.134 62.300 -0.616 0.000 1.064 231 V CB 1.059 32.258 31.823 -1.040 0.000 1.047 231 V HN 0.890 nan 8.190 nan 0.000 0.478 232 E N 1.673 121.731 120.200 -0.236 0.000 2.414 232 E HA 0.098 4.544 4.350 0.159 0.000 0.263 232 E C -0.076 176.466 176.600 -0.096 0.000 1.000 232 E CA -0.256 56.064 56.400 -0.135 0.000 0.914 232 E CB 0.547 30.190 29.700 -0.095 0.000 0.948 232 E HN 0.907 nan 8.360 nan 0.000 0.444 233 T N 5.274 119.809 114.554 -0.031 0.000 2.934 233 T HA 0.050 4.495 4.350 0.159 0.000 0.306 233 T C 0.100 174.859 174.700 0.098 0.000 1.042 233 T CA 0.277 62.416 62.100 0.066 0.000 1.145 233 T CB 0.106 69.016 68.868 0.069 0.000 0.982 233 T HN 0.451 nan 8.240 nan 0.000 0.544 234 R N 3.016 123.616 120.500 0.167 0.000 2.744 234 R HA 0.567 5.002 4.340 0.159 0.000 0.279 234 R C -3.294 173.117 176.300 0.185 0.000 0.977 234 R CA -2.488 53.704 56.100 0.153 0.000 0.906 234 R CB 1.502 31.846 30.300 0.074 0.000 1.197 234 R HN 0.272 nan 8.270 nan 0.000 0.463 235 P HA 0.090 nan 4.420 nan 0.000 0.281 235 P C -0.017 177.190 177.300 -0.155 0.000 1.252 235 P CA -0.151 62.831 63.100 -0.197 0.000 0.778 235 P CB 1.694 33.303 31.700 -0.151 0.000 0.895 236 A N 3.327 126.006 122.820 -0.235 0.000 2.067 236 A HA 0.271 4.686 4.320 0.159 0.000 0.217 236 A C 1.685 179.200 177.584 -0.115 0.000 1.156 236 A CA 1.388 53.348 52.037 -0.129 0.000 0.683 236 A CB -1.229 17.696 19.000 -0.125 0.000 0.808 236 A HN 0.692 nan 8.150 nan 0.000 0.455 237 G N -0.147 108.556 108.800 -0.163 0.000 2.179 237 G HA2 -0.228 3.827 3.960 0.159 0.000 0.220 237 G HA3 -0.228 3.827 3.960 0.159 0.000 0.220 237 G C 0.075 174.911 174.900 -0.107 0.000 0.990 237 G CA 0.676 45.707 45.100 -0.115 0.000 0.646 237 G HN 0.909 nan 8.290 nan 0.000 0.517 238 D N -0.522 119.804 120.400 -0.124 0.000 2.788 238 D HA 0.369 5.105 4.640 0.159 0.000 0.289 238 D C 1.113 177.352 176.300 -0.103 0.000 1.340 238 D CA 0.242 54.187 54.000 -0.092 0.000 0.831 238 D CB -0.208 40.552 40.800 -0.067 0.000 1.103 238 D HN 1.039 nan 8.370 nan 0.000 0.476 239 R N -1.121 119.295 120.500 -0.140 0.000 3.385 239 R HA -0.241 4.195 4.340 0.159 0.000 0.368 239 R C -0.326 175.874 176.300 -0.167 0.000 0.508 239 R CA 1.798 57.834 56.100 -0.106 0.000 1.497 239 R CB -2.745 27.513 30.300 -0.069 0.000 1.814 239 R HN 0.350 nan 8.270 nan 0.000 0.356 240 T N -1.324 113.101 114.554 -0.216 0.000 2.824 240 T HA 0.664 5.110 4.350 0.159 0.000 0.277 240 T C 0.131 174.445 174.700 -0.644 0.000 0.975 240 T CA -0.309 61.657 62.100 -0.224 0.000 0.966 240 T CB 0.833 69.647 68.868 -0.089 0.000 1.054 240 T HN 0.218 nan 8.240 nan 0.000 0.533 241 F N -0.456 119.217 119.950 -0.461 0.000 2.611 241 F HA 0.590 5.211 4.527 0.156 0.000 0.324 241 F C 0.433 175.743 175.800 -0.818 0.000 1.061 241 F CA -1.082 56.554 58.000 -0.607 0.000 0.954 241 F CB 2.340 40.957 39.000 -0.637 0.000 1.301 241 F HN 0.561 nan 8.300 nan 0.000 0.482 242 Q N 0.943 120.680 119.800 -0.106 0.000 2.451 242 Q HA 0.659 5.094 4.340 0.159 0.000 0.281 242 Q C -1.442 174.785 176.000 0.379 0.000 1.099 242 Q CA -1.324 54.604 55.803 0.209 0.000 0.806 242 Q CB 3.807 32.687 28.738 0.237 0.000 1.419 242 Q HN 0.525 nan 8.270 nan 0.000 0.427 243 K N 1.173 121.849 120.400 0.461 0.000 2.587 243 K HA 0.461 4.877 4.320 0.159 0.000 0.276 243 K C -2.016 174.699 176.600 0.193 0.000 0.956 243 K CA -0.590 55.830 56.287 0.221 0.000 0.857 243 K CB 1.953 34.592 32.500 0.232 0.000 1.431 243 K HN 0.771 nan 8.250 nan 0.000 0.420 244 W N 0.741 121.989 121.300 -0.087 0.000 3.062 244 W HA 0.818 5.575 4.660 0.162 0.000 0.336 244 W C -1.963 174.459 176.519 -0.161 0.000 1.224 244 W CA -1.082 56.105 57.345 -0.264 0.000 1.159 244 W CB 1.354 30.354 29.460 -0.767 0.000 1.454 244 W HN 0.680 nan 8.180 nan 0.000 0.569 245 A N 1.363 124.414 122.820 0.385 0.000 2.374 245 A HA 0.870 5.285 4.320 0.159 0.000 0.305 245 A C -1.390 176.569 177.584 0.624 0.000 1.053 245 A CA -0.531 51.765 52.037 0.431 0.000 0.726 245 A CB 1.323 20.485 19.000 0.269 0.000 1.229 245 A HN 1.311 nan 8.150 nan 0.000 0.431 246 A N 1.328 124.442 122.820 0.489 0.000 2.386 246 A HA 0.825 5.240 4.320 0.159 0.000 0.311 246 A C -0.523 177.013 177.584 -0.080 0.000 1.068 246 A CA -0.283 51.848 52.037 0.157 0.000 0.743 246 A CB 1.413 20.445 19.000 0.054 0.000 1.258 246 A HN 2.144 nan 8.150 nan 0.000 0.429 247 V N 0.019 119.658 119.914 -0.458 0.000 2.789 247 V HA 0.764 4.979 4.120 0.159 0.000 0.311 247 V C -0.375 175.424 176.094 -0.492 0.000 1.073 247 V CA -0.899 61.119 62.300 -0.469 0.000 0.921 247 V CB 1.242 32.672 31.823 -0.655 0.000 1.009 247 V HN 0.659 nan 8.190 nan 0.000 0.426 248 V N 4.735 124.454 119.914 -0.325 0.000 2.461 248 V HA 0.578 4.793 4.120 0.159 0.000 0.275 248 V C 0.404 176.298 176.094 -0.333 0.000 1.047 248 V CA 0.066 62.187 62.300 -0.298 0.000 0.955 248 V CB 1.108 32.828 31.823 -0.171 0.000 0.988 248 V HN 1.099 nan 8.190 nan 0.000 0.471 249 V N 3.926 123.602 119.914 -0.396 0.000 2.864 249 V HA 0.778 4.994 4.120 0.159 0.000 0.314 249 V C -2.839 173.165 176.094 -0.150 0.000 1.073 249 V CA -2.854 59.230 62.300 -0.359 0.000 0.956 249 V CB 2.148 33.529 31.823 -0.737 0.000 1.023 249 V HN 0.657 nan 8.190 nan 0.000 0.435 250 P HA 0.302 nan 4.420 nan 0.000 0.275 250 P C -0.182 177.140 177.300 0.037 0.000 1.227 250 P CA 0.122 63.234 63.100 0.021 0.000 0.781 250 P CB 0.593 32.326 31.700 0.056 0.000 0.906 251 S N 1.773 117.503 115.700 0.050 0.000 2.563 251 S HA 0.294 4.860 4.470 0.159 0.000 0.294 251 S C 1.635 176.287 174.600 0.086 0.000 1.279 251 S CA 1.085 59.327 58.200 0.071 0.000 1.069 251 S CB -0.640 62.600 63.200 0.067 0.000 0.828 251 S HN 0.931 nan 8.310 nan 0.000 0.497 252 G N 2.826 111.688 108.800 0.103 0.000 2.253 252 G HA2 -0.261 3.795 3.960 0.159 0.000 0.251 252 G HA3 -0.261 3.795 3.960 0.159 0.000 0.251 252 G C 0.333 175.307 174.900 0.124 0.000 0.998 252 G CA 0.274 45.437 45.100 0.104 0.000 0.621 252 G HN 0.695 nan 8.290 nan 0.000 0.524 253 E N 0.319 120.604 120.200 0.142 0.000 2.444 253 E HA 0.252 4.697 4.350 0.159 0.000 0.191 253 E C 1.569 178.342 176.600 0.289 0.000 1.041 253 E CA 0.107 56.621 56.400 0.191 0.000 0.883 253 E CB 0.133 29.957 29.700 0.207 0.000 1.024 253 E HN 0.573 nan 8.360 nan 0.000 0.470 254 E N 0.817 121.168 120.200 0.251 0.000 2.204 254 E HA -0.166 4.279 4.350 0.159 0.000 0.195 254 E C 1.590 178.425 176.600 0.391 0.000 0.990 254 E CA 0.872 57.449 56.400 0.295 0.000 0.821 254 E CB 0.129 30.040 29.700 0.352 0.000 0.750 254 E HN 0.119 nan 8.360 nan 0.000 0.477 255 Q N -0.135 119.845 119.800 0.300 0.000 2.444 255 Q HA 0.053 4.488 4.340 0.159 0.000 0.206 255 Q C 1.431 177.554 176.000 0.204 0.000 0.948 255 Q CA 0.434 56.382 55.803 0.241 0.000 0.946 255 Q CB 0.180 29.011 28.738 0.155 0.000 1.027 255 Q HN 0.309 nan 8.270 nan 0.000 0.513 256 R N -0.632 119.988 120.500 0.201 0.000 2.235 256 R HA -0.010 4.425 4.340 0.159 0.000 0.213 256 R C -0.018 176.272 176.300 -0.017 0.000 1.059 256 R CA 0.455 56.578 56.100 0.038 0.000 0.997 256 R CB 0.164 30.405 30.300 -0.098 0.000 0.884 256 R HN 0.135 nan 8.270 nan 0.000 0.462 257 Y N 0.679 121.095 120.300 0.193 0.000 2.330 257 Y HA 0.205 4.851 4.550 0.159 0.000 0.336 257 Y C 0.513 176.677 175.900 0.440 0.000 1.036 257 Y CA -0.722 57.564 58.100 0.310 0.000 1.125 257 Y CB 1.644 40.227 38.460 0.205 0.000 1.194 257 Y HN -0.112 nan 8.280 nan 0.000 0.469 258 T N -0.509 114.378 114.554 0.556 0.000 2.863 258 T HA 0.478 4.923 4.350 0.159 0.000 0.285 258 T C -0.822 173.868 174.700 -0.017 0.000 1.009 258 T CA -0.866 61.377 62.100 0.238 0.000 0.989 258 T CB 1.215 70.142 68.868 0.098 0.000 1.004 258 T HN 0.758 nan 8.240 nan 0.000 0.455 259 c N 4.002 122.260 118.600 -0.570 0.000 2.341 259 c HA 0.593 5.258 4.570 0.159 0.000 0.338 259 c C -0.425 173.252 174.090 -0.688 0.000 1.257 259 c CA -0.379 55.417 56.329 -0.889 0.000 1.883 259 c CB -0.615 41.156 42.510 -1.231 0.000 2.334 259 c HN 0.995 nan 8.230 nan 0.000 0.524 260 H N 4.320 123.227 119.070 -0.273 0.000 2.589 260 H HA 0.497 5.148 4.556 0.159 0.000 0.335 260 H C -0.889 174.354 175.328 -0.142 0.000 1.019 260 H CA -0.291 55.669 56.048 -0.147 0.000 1.213 260 H CB 1.763 31.474 29.762 -0.086 0.000 1.472 260 H HN 0.511 nan 8.280 nan 0.000 0.508 261 V N 4.407 124.295 119.914 -0.043 0.000 2.409 261 V HA 0.215 4.430 4.120 0.159 0.000 0.291 261 V C -0.193 175.888 176.094 -0.023 0.000 1.020 261 V CA -0.814 61.451 62.300 -0.059 0.000 0.848 261 V CB 1.843 33.616 31.823 -0.083 0.000 0.990 261 V HN 0.702 nan 8.190 nan 0.000 0.430 262 Q N 4.388 124.172 119.800 -0.028 0.000 2.333 262 Q HA 0.588 5.023 4.340 0.159 0.000 0.268 262 Q C -1.077 174.923 176.000 -0.001 0.000 1.007 262 Q CA -0.545 55.250 55.803 -0.014 0.000 0.810 262 Q CB 2.641 31.363 28.738 -0.027 0.000 1.264 262 Q HN 0.817 nan 8.270 nan 0.000 0.452 263 H N 1.355 120.373 119.070 -0.088 0.000 3.046 263 H HA 0.030 4.681 4.556 0.159 0.000 0.363 263 H C 0.017 175.326 175.328 -0.032 0.000 1.203 263 H CA -0.208 55.786 56.048 -0.090 0.000 1.169 263 H CB 1.951 31.631 29.762 -0.138 0.000 1.851 263 H HN 0.899 nan 8.280 nan 0.000 0.546 264 E N 1.917 121.893 120.200 -0.373 0.000 2.338 264 E HA -0.037 4.408 4.350 0.159 0.000 0.197 264 E C 1.076 177.716 176.600 0.066 0.000 1.007 264 E CA 1.131 57.447 56.400 -0.139 0.000 0.849 264 E CB -0.098 29.480 29.700 -0.203 0.000 0.774 264 E HN 0.648 nan 8.360 nan 0.000 0.506 265 G N 1.034 110.023 108.800 0.315 0.000 2.920 265 G HA2 0.119 4.174 3.960 0.159 0.000 0.208 265 G HA3 0.119 4.174 3.960 0.159 0.000 0.208 265 G C 0.410 175.420 174.900 0.183 0.000 1.159 265 G CA -0.254 45.015 45.100 0.283 0.000 0.784 265 G HN 0.090 nan 8.290 nan 0.000 0.535 266 L N 0.417 121.734 121.223 0.156 0.000 2.309 266 L HA 0.318 4.753 4.340 0.159 0.000 0.282 266 L C -1.101 175.805 176.870 0.061 0.000 1.036 266 L CA -1.916 52.979 54.840 0.092 0.000 0.806 266 L CB 1.909 44.013 42.059 0.076 0.000 1.220 266 L HN -0.097 nan 8.230 nan 0.000 0.429 267 P HA -0.118 nan 4.420 nan 0.000 0.212 267 P C -0.424 176.892 177.300 0.027 0.000 1.178 267 P CA 1.416 64.537 63.100 0.034 0.000 0.915 267 P CB 0.212 31.930 31.700 0.030 0.000 0.788 268 K N -1.116 119.299 120.400 0.026 0.000 2.267 268 K HA 0.432 4.847 4.320 0.159 0.000 0.246 268 K C -2.575 174.039 176.600 0.023 0.000 0.954 268 K CA -2.366 53.934 56.287 0.022 0.000 0.824 268 K CB 0.718 33.230 32.500 0.020 0.000 1.167 268 K HN -0.110 nan 8.250 nan 0.000 0.431 269 P HA 0.008 nan 4.420 nan 0.000 0.265 269 P C -0.526 176.785 177.300 0.019 0.000 1.187 269 P CA 0.211 63.325 63.100 0.023 0.000 0.766 269 P CB 0.440 32.160 31.700 0.033 0.000 0.820 270 L N 1.905 123.127 121.223 -0.001 0.000 2.379 270 L HA 0.439 4.874 4.340 0.159 0.000 0.269 270 L C 0.672 177.493 176.870 -0.083 0.000 1.084 270 L CA -0.153 54.670 54.840 -0.029 0.000 0.802 270 L CB 1.098 43.136 42.059 -0.035 0.000 1.175 270 L HN 0.303 nan 8.230 nan 0.000 0.448 271 T N 3.219 117.704 114.554 -0.116 0.000 2.881 271 T HA 0.654 5.099 4.350 0.159 0.000 0.291 271 T C -0.737 173.857 174.700 -0.177 0.000 0.990 271 T CA -0.420 61.528 62.100 -0.252 0.000 0.976 271 T CB 1.233 70.007 68.868 -0.156 0.000 0.970 271 T HN 0.119 nan 8.240 nan 0.000 0.438 272 L N 2.907 123.994 121.223 -0.225 0.000 2.370 272 L HA 0.738 5.174 4.340 0.159 0.000 0.266 272 L C 0.158 177.014 176.870 -0.023 0.000 1.002 272 L CA -0.811 53.971 54.840 -0.097 0.000 0.818 272 L CB 1.931 43.936 42.059 -0.090 0.000 1.325 272 L HN 0.414 nan 8.230 nan 0.000 0.418 273 R N 0.024 120.581 120.500 0.095 0.000 2.837 273 R HA 0.330 4.765 4.340 0.159 0.000 0.271 273 R C -1.355 175.135 176.300 0.316 0.000 0.993 273 R CA -0.798 55.444 56.100 0.236 0.000 0.931 273 R CB 2.154 32.567 30.300 0.188 0.000 1.206 273 R HN 0.757 nan 8.270 nan 0.000 0.474 274 W N 2.962 124.388 121.300 0.211 0.000 2.295 274 W HA -0.018 4.737 4.660 0.159 0.000 0.335 274 W C -1.058 175.515 176.519 0.089 0.000 1.351 274 W CA 0.611 58.050 57.345 0.157 0.000 1.273 274 W CB 0.607 30.163 29.460 0.160 0.000 1.214 274 W HN 0.565 nan 8.180 nan 0.000 0.563 275 E N 6.625 126.533 120.200 -0.487 0.000 2.675 275 E HA 0.192 4.637 4.350 0.159 0.000 0.236 275 E C -1.865 174.129 176.600 -1.010 0.000 1.059 275 E CA -1.599 54.441 56.400 -0.601 0.000 0.775 275 E CB 0.960 30.512 29.700 -0.245 0.000 1.356 275 E HN 0.285 nan 8.360 nan 0.000 0.403 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.427 63.100 -1.122 0.000 0.800 276 P CB 0.000 31.324 31.700 -0.627 0.000 0.726