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 1vyh_1_E DATA FIRST_RESID 6 DATA SEQUENCE SNPAAIPHAA EDIQGDDRWM SQHNRFVLDC KDKEPDVLFV GDSMVQLMQQ DATA SEQUENCE YEIWRELFSP LHALNFGIGG DTTRHVLWRL KNGELENIKP KVIVVWVGTN DATA SEQUENCE NHENTAEEVA GGIEAIVQLI NTRQPQAKII VLGLLPRGEK PNPLRQKNAK DATA SEQUENCE VNQLLKVSLP KLANVQLLDT DGGFVHSDGA ISCHDMFDFL HLTGGGYAKI DATA SEQUENCE CKPLHELIMQ LLEETPEE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.601 174.600 0.002 0.000 1.055 6 S CA 0.000 58.203 58.200 0.004 0.000 1.107 6 S CB 0.000 63.203 63.200 0.005 0.000 0.593 7 N N 6.076 124.778 118.700 0.004 0.000 2.429 7 N HA 0.121 4.861 4.740 0.000 0.000 0.271 7 N C -0.871 174.638 175.510 -0.003 0.000 1.272 7 N CA -1.295 51.756 53.050 0.001 0.000 0.921 7 N CB 0.848 39.339 38.487 0.006 0.000 1.128 7 N HN 0.383 nan 8.380 nan 0.000 0.481 8 P HA -0.228 nan 4.420 nan 0.000 0.216 8 P C 0.781 178.065 177.300 -0.027 0.000 1.154 8 P CA 1.415 64.499 63.100 -0.027 0.000 0.865 8 P CB -0.018 31.660 31.700 -0.036 0.000 0.789 9 A N -0.600 122.210 122.820 -0.017 0.000 2.239 9 A HA 0.206 4.526 4.320 0.000 0.000 0.209 9 A C 2.013 179.600 177.584 0.006 0.000 1.171 9 A CA 1.280 53.309 52.037 -0.014 0.000 0.768 9 A CB -0.903 18.093 19.000 -0.006 0.000 0.790 9 A HN 0.269 nan 8.150 nan 0.000 0.478 10 A N -0.872 121.957 122.820 0.014 0.000 2.538 10 A HA 0.527 4.847 4.320 0.000 0.000 0.269 10 A C 0.268 177.877 177.584 0.041 0.000 1.231 10 A CA -0.274 51.782 52.037 0.031 0.000 0.948 10 A CB -0.059 18.958 19.000 0.029 0.000 1.110 10 A HN 0.313 nan 8.150 nan 0.000 0.529 11 I N 3.065 123.657 120.570 0.035 0.000 2.301 11 I HA 0.228 4.398 4.170 0.000 0.000 0.292 11 I C -2.132 174.047 176.117 0.104 0.000 1.046 11 I CA -2.206 59.127 61.300 0.055 0.000 1.282 11 I CB 1.437 39.454 38.000 0.027 0.000 1.409 11 I HN 0.101 nan 8.210 nan 0.000 0.484 12 P HA -0.021 nan 4.420 nan 0.000 0.267 12 P C -0.773 176.764 177.300 0.395 0.000 1.200 12 P CA 0.349 63.608 63.100 0.266 0.000 0.772 12 P CB 0.568 32.408 31.700 0.234 0.000 0.855 13 H N 0.469 119.709 119.070 0.283 0.000 3.163 13 H HA 0.413 4.969 4.556 0.000 0.000 0.322 13 H C -1.687 173.405 175.328 -0.395 0.000 1.047 13 H CA -0.605 55.442 56.048 -0.002 0.000 1.418 13 H CB 1.264 30.961 29.762 -0.108 0.000 2.016 13 H HN 0.491 nan 8.280 nan 0.000 0.454 14 A N 3.372 125.256 122.820 -1.560 0.000 2.354 14 A HA 0.644 4.964 4.320 0.000 0.000 0.269 14 A C 0.265 176.937 177.584 -1.521 0.000 1.109 14 A CA 0.036 51.008 52.037 -1.774 0.000 0.800 14 A CB 0.320 17.982 19.000 -2.231 0.000 1.045 14 A HN 0.777 nan 8.150 nan 0.000 0.489 15 A N 2.806 124.635 122.820 -1.652 0.000 2.438 15 A HA 0.409 4.729 4.320 0.000 0.000 0.280 15 A C 0.228 177.300 177.584 -0.853 0.000 1.160 15 A CA -0.127 51.188 52.037 -1.203 0.000 0.821 15 A CB -0.432 17.508 19.000 -1.767 0.000 1.101 15 A HN 0.836 nan 8.150 nan 0.000 0.515 16 E N 2.135 122.055 120.200 -0.467 0.000 2.344 16 E HA 0.079 4.429 4.350 0.000 0.000 0.270 16 E C 0.022 176.495 176.600 -0.211 0.000 1.021 16 E CA -0.004 56.229 56.400 -0.277 0.000 0.887 16 E CB 0.749 30.356 29.700 -0.155 0.000 0.997 16 E HN 0.741 nan 8.360 nan 0.000 0.429 17 D N 4.503 124.818 120.400 -0.142 0.000 2.343 17 D HA 0.013 4.653 4.640 0.000 0.000 0.255 17 D C 0.393 176.656 176.300 -0.061 0.000 1.187 17 D CA -0.190 53.761 54.000 -0.083 0.000 0.875 17 D CB 0.746 41.527 40.800 -0.031 0.000 1.136 17 D HN 0.466 nan 8.370 nan 0.000 0.469 18 I N 0.226 120.763 120.570 -0.055 0.000 4.082 18 I HA 0.101 4.271 4.170 0.000 0.000 0.337 18 I C 1.905 178.005 176.117 -0.028 0.000 1.352 18 I CA -0.389 60.887 61.300 -0.040 0.000 1.097 18 I CB 0.145 38.121 38.000 -0.040 0.000 1.048 18 I HN 0.256 nan 8.210 nan 0.000 0.393 19 Q N 1.677 121.461 119.800 -0.026 0.000 2.324 19 Q HA 0.310 4.650 4.340 0.000 0.000 0.207 19 Q C 1.768 177.758 176.000 -0.016 0.000 0.928 19 Q CA 1.080 56.872 55.803 -0.019 0.000 0.890 19 Q CB 0.536 29.264 28.738 -0.017 0.000 1.001 19 Q HN 0.687 nan 8.270 nan 0.000 0.517 20 G N 1.236 110.027 108.800 -0.015 0.000 2.480 20 G HA2 -0.195 3.765 3.960 0.000 0.000 0.193 20 G HA3 -0.195 3.765 3.960 0.000 0.000 0.193 20 G C 0.320 175.213 174.900 -0.012 0.000 1.004 20 G CA 0.297 45.389 45.100 -0.013 0.000 0.696 20 G HN 0.420 nan 8.290 nan 0.000 0.478 21 D N 1.112 121.506 120.400 -0.012 0.000 2.340 21 D HA 0.278 4.918 4.640 0.000 0.000 0.217 21 D C 0.698 176.992 176.300 -0.010 0.000 1.081 21 D CA 0.425 54.418 54.000 -0.013 0.000 0.842 21 D CB -0.232 40.559 40.800 -0.016 0.000 0.934 21 D HN 0.410 nan 8.370 nan 0.000 0.511 22 D N 0.132 120.532 120.400 -0.001 0.000 2.704 22 D HA -0.267 4.373 4.640 0.000 0.000 0.232 22 D C 0.941 177.249 176.300 0.013 0.000 1.183 22 D CA 0.551 54.559 54.000 0.012 0.000 0.647 22 D CB -0.583 40.220 40.800 0.006 0.000 1.013 22 D HN 0.251 nan 8.370 nan 0.000 0.415 23 R N -0.463 120.051 120.500 0.023 0.000 2.127 23 R HA 0.048 4.388 4.340 0.000 0.000 0.217 23 R C 1.822 178.125 176.300 0.006 0.000 1.074 23 R CA 1.217 57.316 56.100 -0.001 0.000 0.991 23 R CB -0.175 30.126 30.300 0.002 0.000 0.895 23 R HN 0.593 nan 8.270 nan 0.000 0.450 24 W N 0.476 121.704 121.300 -0.120 0.000 2.378 24 W HA -0.160 4.500 4.660 0.000 0.000 0.313 24 W C 1.637 178.080 176.519 -0.128 0.000 1.197 24 W CA 1.319 58.579 57.345 -0.141 0.000 1.304 24 W CB 0.019 29.375 29.460 -0.174 0.000 1.148 24 W HN -0.042 nan 8.180 nan 0.000 0.494 25 M N 0.111 119.773 119.600 0.104 0.000 2.394 25 M HA -0.145 4.335 4.480 0.000 0.000 0.264 25 M C 2.070 178.282 176.300 -0.147 0.000 1.073 25 M CA 1.222 56.513 55.300 -0.015 0.000 1.111 25 M CB -1.225 31.459 32.600 0.141 0.000 1.401 25 M HN -0.046 nan 8.290 nan 0.000 0.448 26 S N 0.641 116.254 115.700 -0.145 0.000 2.359 26 S HA -0.222 4.248 4.470 0.000 0.000 0.223 26 S C 1.865 176.266 174.600 -0.332 0.000 1.039 26 S CA 1.477 59.565 58.200 -0.188 0.000 1.042 26 S CB -0.185 62.928 63.200 -0.145 0.000 0.915 26 S HN 0.524 nan 8.310 nan 0.000 0.439 27 Q N -0.716 118.813 119.800 -0.451 0.000 2.079 27 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 27 Q C 2.128 177.427 176.000 -1.168 0.000 0.974 27 Q CA 1.550 56.895 55.803 -0.763 0.000 0.840 27 Q CB -0.193 28.128 28.738 -0.694 0.000 0.898 27 Q HN 0.677 nan 8.270 nan 0.000 0.430 28 H N 0.884 119.371 119.070 -0.972 0.000 2.352 28 H HA -0.106 4.450 4.556 0.000 0.000 0.299 28 H C 1.567 176.591 175.328 -0.506 0.000 1.097 28 H CA 2.074 57.656 56.048 -0.777 0.000 1.311 28 H CB -0.030 29.358 29.762 -0.624 0.000 1.377 28 H HN 0.181 nan 8.280 nan 0.000 0.504 29 N N 0.525 118.873 118.700 -0.586 0.000 2.084 29 N HA -0.152 4.588 4.740 0.000 0.000 0.190 29 N C 2.075 177.345 175.510 -0.399 0.000 1.030 29 N CA 1.281 54.042 53.050 -0.481 0.000 0.849 29 N CB -0.502 37.821 38.487 -0.274 0.000 1.012 29 N HN 0.389 nan 8.380 nan 0.000 0.423 30 R N 0.131 120.385 120.500 -0.410 0.000 2.119 30 R HA -0.145 4.195 4.340 0.000 0.000 0.246 30 R C 2.068 178.277 176.300 -0.151 0.000 1.146 30 R CA 1.491 57.422 56.100 -0.281 0.000 0.962 30 R CB -0.365 29.744 30.300 -0.317 0.000 0.863 30 R HN 0.295 nan 8.270 nan 0.000 0.442 31 F N -0.413 119.289 119.950 -0.414 0.000 2.113 31 F HA -0.194 4.333 4.527 0.000 0.000 0.297 31 F C 2.443 177.948 175.800 -0.492 0.000 1.103 31 F CA 0.491 58.091 58.000 -0.666 0.000 1.248 31 F CB -0.282 38.089 39.000 -1.049 0.000 0.999 31 F HN -0.114 nan 8.300 nan 0.000 0.475 32 V N 0.692 120.460 119.914 -0.243 0.000 2.287 32 V HA -0.319 3.801 4.120 0.000 0.000 0.248 32 V C 2.253 178.291 176.094 -0.093 0.000 1.053 32 V CA 1.721 63.915 62.300 -0.177 0.000 1.027 32 V CB -0.813 30.837 31.823 -0.288 0.000 0.646 32 V HN 0.308 nan 8.190 nan 0.000 0.447 33 L N 0.230 121.387 121.223 -0.110 0.000 2.042 33 L HA -0.201 4.139 4.340 0.000 0.000 0.210 33 L C 2.127 178.996 176.870 -0.002 0.000 1.076 33 L CA 2.143 56.951 54.840 -0.055 0.000 0.749 33 L CB -0.723 41.297 42.059 -0.066 0.000 0.893 33 L HN 0.256 nan 8.230 nan 0.000 0.432 34 D N -1.059 119.350 120.400 0.016 0.000 2.178 34 D HA -0.178 4.462 4.640 0.000 0.000 0.201 34 D C 2.203 178.588 176.300 0.142 0.000 0.980 34 D CA 1.344 55.398 54.000 0.090 0.000 0.842 34 D CB -0.202 40.678 40.800 0.135 0.000 0.948 34 D HN 0.468 nan 8.370 nan 0.000 0.472 35 C N 0.359 119.740 119.300 0.135 0.000 2.456 35 C HA -0.019 4.441 4.460 0.000 0.000 0.279 35 C C 2.420 177.468 174.990 0.097 0.000 1.427 35 C CA 0.218 59.337 59.018 0.168 0.000 1.778 35 C CB -0.597 27.244 27.740 0.168 0.000 1.842 35 C HN 0.345 nan 8.230 nan 0.000 0.531 36 K N 1.244 121.680 120.400 0.059 0.000 2.103 36 K HA -0.110 4.210 4.320 0.000 0.000 0.204 36 K C 0.628 177.254 176.600 0.043 0.000 1.052 36 K CA 2.205 58.515 56.287 0.039 0.000 0.945 36 K CB 0.045 32.555 32.500 0.016 0.000 0.722 36 K HN 0.585 nan 8.250 nan 0.000 0.443 37 D N -1.441 118.990 120.400 0.051 0.000 2.497 37 D HA 0.123 4.763 4.640 0.000 0.000 0.256 37 D C -0.190 176.146 176.300 0.061 0.000 1.273 37 D CA -0.454 53.575 54.000 0.048 0.000 0.812 37 D CB 0.235 41.057 40.800 0.035 0.000 1.190 37 D HN -0.140 nan 8.370 nan 0.000 0.524 38 K N 1.339 121.788 120.400 0.081 0.000 2.117 38 K HA 0.448 4.768 4.320 0.000 0.000 0.240 38 K C 0.359 177.013 176.600 0.090 0.000 1.031 38 K CA -0.288 56.056 56.287 0.094 0.000 0.909 38 K CB 0.544 33.118 32.500 0.123 0.000 1.097 38 K HN 0.351 nan 8.250 nan 0.000 0.492 39 E N 0.614 120.870 120.200 0.093 0.000 2.759 39 E HA 0.284 4.634 4.350 0.000 0.000 0.318 39 E C -2.596 174.054 176.600 0.082 0.000 1.093 39 E CA -1.563 54.882 56.400 0.076 0.000 0.762 39 E CB 0.882 30.614 29.700 0.055 0.000 1.543 39 E HN 0.193 nan 8.360 nan 0.000 0.381 40 P HA 0.383 nan 4.420 nan 0.000 0.281 40 P C -0.268 177.065 177.300 0.055 0.000 1.264 40 P CA -0.399 62.759 63.100 0.097 0.000 0.824 40 P CB 1.388 33.133 31.700 0.076 0.000 1.092 41 D N -0.988 119.453 120.400 0.069 0.000 2.277 41 D HA 0.075 4.715 4.640 0.000 0.000 0.209 41 D C 0.191 176.506 176.300 0.024 0.000 0.970 41 D CA 1.009 55.023 54.000 0.023 0.000 0.874 41 D CB 0.315 41.120 40.800 0.009 0.000 0.982 41 D HN 0.059 nan 8.370 nan 0.000 0.504 42 V N 1.423 121.375 119.914 0.064 0.000 2.735 42 V HA 0.421 4.541 4.120 0.000 0.000 0.310 42 V C -0.589 175.547 176.094 0.070 0.000 1.061 42 V CA -0.853 61.479 62.300 0.052 0.000 0.913 42 V CB 3.168 35.066 31.823 0.125 0.000 1.005 42 V HN -0.026 nan 8.190 nan 0.000 0.428 43 L N 4.244 125.457 121.223 -0.016 0.000 2.441 43 L HA 0.607 4.947 4.340 0.000 0.000 0.270 43 L C -1.827 175.028 176.870 -0.024 0.000 0.973 43 L CA -0.244 54.549 54.840 -0.080 0.000 0.842 43 L CB 1.655 43.572 42.059 -0.238 0.000 1.239 43 L HN 0.558 nan 8.230 nan 0.000 0.406 44 F N 4.695 124.563 119.950 -0.136 0.000 2.404 44 F HA 0.474 5.001 4.527 0.000 0.000 0.354 44 F C 0.509 176.277 175.800 -0.053 0.000 1.122 44 F CA -0.676 57.306 58.000 -0.029 0.000 1.080 44 F CB 1.710 40.767 39.000 0.095 0.000 1.131 44 F HN 0.206 nan 8.300 nan 0.000 0.471 45 V N 0.898 120.912 119.914 0.167 0.000 2.815 45 V HA 1.101 5.221 4.120 0.000 0.000 0.314 45 V C -0.079 176.154 176.094 0.232 0.000 1.064 45 V CA -0.195 62.215 62.300 0.183 0.000 0.952 45 V CB 1.163 33.079 31.823 0.155 0.000 1.020 45 V HN 1.092 nan 8.190 nan 0.000 0.439 46 G N 3.540 112.478 108.800 0.231 0.000 2.334 46 G HA2 0.294 4.254 3.960 0.000 0.000 0.249 46 G HA3 0.294 4.254 3.960 0.000 0.000 0.249 46 G C -1.159 173.846 174.900 0.175 0.000 1.327 46 G CA 0.139 45.368 45.100 0.215 0.000 0.979 46 G HN 1.332 nan 8.290 nan 0.000 0.471 47 D N -0.965 119.497 120.400 0.104 0.000 2.560 47 D HA 0.531 5.171 4.640 0.000 0.000 0.277 47 D C 2.058 178.381 176.300 0.038 0.000 1.194 47 D CA 0.969 55.012 54.000 0.071 0.000 1.092 47 D CB 0.068 40.880 40.800 0.020 0.000 1.169 47 D HN 0.749 nan 8.370 nan 0.000 0.607 48 S N -0.663 115.062 115.700 0.042 0.000 2.380 48 S HA -0.276 4.194 4.470 0.000 0.000 0.229 48 S C 1.976 176.606 174.600 0.050 0.000 1.043 48 S CA 1.445 59.689 58.200 0.073 0.000 1.038 48 S CB -0.681 62.635 63.200 0.193 0.000 0.872 48 S HN 0.453 nan 8.310 nan 0.000 0.456 49 M N 1.219 120.744 119.600 -0.124 0.000 2.149 49 M HA -0.022 4.458 4.480 0.000 0.000 0.261 49 M C 2.303 178.610 176.300 0.012 0.000 1.064 49 M CA 1.047 56.183 55.300 -0.274 0.000 1.102 49 M CB -1.673 30.177 32.600 -1.250 0.000 1.369 49 M HN 0.274 nan 8.290 nan 0.000 0.408 50 V N -0.054 119.883 119.914 0.038 0.000 2.323 50 V HA -0.229 3.891 4.120 0.000 0.000 0.244 50 V C 2.503 178.621 176.094 0.040 0.000 1.041 50 V CA 1.735 64.158 62.300 0.204 0.000 1.025 50 V CB -0.830 31.140 31.823 0.246 0.000 0.656 50 V HN 0.493 nan 8.190 nan 0.000 0.451 51 Q N -0.608 119.200 119.800 0.013 0.000 2.050 51 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 51 Q C 2.295 178.216 176.000 -0.131 0.000 0.980 51 Q CA 1.499 57.265 55.803 -0.061 0.000 0.840 51 Q CB -0.092 28.646 28.738 -0.000 0.000 0.898 51 Q HN 0.421 nan 8.270 nan 0.000 0.424 52 L N 0.527 121.727 121.223 -0.037 0.000 2.201 52 L HA -0.143 4.197 4.340 0.000 0.000 0.212 52 L C 2.264 179.019 176.870 -0.191 0.000 1.105 52 L CA 1.360 56.174 54.840 -0.043 0.000 0.775 52 L CB -0.762 41.415 42.059 0.196 0.000 0.913 52 L HN 0.540 nan 8.230 nan 0.000 0.440 53 M N -0.728 118.711 119.600 -0.268 0.000 2.149 53 M HA -0.316 4.164 4.480 0.000 0.000 0.261 53 M C 2.144 178.280 176.300 -0.273 0.000 1.064 53 M CA 1.760 56.788 55.300 -0.453 0.000 1.102 53 M CB -0.064 32.471 32.600 -0.107 0.000 1.369 53 M HN 0.261 nan 8.290 nan 0.000 0.408 54 Q N -0.335 119.117 119.800 -0.581 0.000 2.234 54 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 54 Q C 1.705 177.463 176.000 -0.403 0.000 0.980 54 Q CA 1.294 56.573 55.803 -0.873 0.000 0.869 54 Q CB 0.148 28.269 28.738 -1.028 0.000 0.912 54 Q HN 0.455 nan 8.270 nan 0.000 0.436 55 Q N -1.030 118.558 119.800 -0.352 0.000 2.436 55 Q HA 0.008 4.348 4.340 0.000 0.000 0.209 55 Q C -0.508 175.295 176.000 -0.328 0.000 0.965 55 Q CA 0.750 56.339 55.803 -0.356 0.000 0.910 55 Q CB 0.186 28.642 28.738 -0.470 0.000 0.980 55 Q HN 0.407 nan 8.270 nan 0.000 0.491 56 Y N -0.243 120.019 120.300 -0.063 0.000 2.419 56 Y HA 0.112 4.662 4.550 0.000 0.000 0.328 56 Y C 1.516 177.459 175.900 0.072 0.000 1.162 56 Y CA -0.818 57.287 58.100 0.009 0.000 1.174 56 Y CB 1.152 39.609 38.460 -0.005 0.000 1.228 56 Y HN -0.119 nan 8.280 nan 0.000 0.473 57 E N 1.715 122.076 120.200 0.270 0.000 2.265 57 E HA -0.196 4.154 4.350 0.000 0.000 0.196 57 E C 1.849 178.549 176.600 0.165 0.000 0.996 57 E CA 0.896 57.399 56.400 0.171 0.000 0.832 57 E CB -0.090 29.684 29.700 0.122 0.000 0.756 57 E HN 0.795 nan 8.360 nan 0.000 0.491 58 I N -0.225 120.463 120.570 0.197 0.000 2.614 58 I HA -0.184 3.986 4.170 0.000 0.000 0.258 58 I C 2.134 178.370 176.117 0.199 0.000 1.189 58 I CA 0.840 62.231 61.300 0.151 0.000 1.462 58 I CB -0.084 38.013 38.000 0.161 0.000 1.092 58 I HN 0.180 nan 8.210 nan 0.000 0.442 59 W N 3.097 124.470 121.300 0.122 0.000 2.407 59 W HA -0.213 4.447 4.660 0.000 0.000 0.305 59 W C 2.389 178.965 176.519 0.094 0.000 1.196 59 W CA 1.802 59.248 57.345 0.167 0.000 1.311 59 W CB -0.304 29.193 29.460 0.062 0.000 1.135 59 W HN 0.244 nan 8.180 nan 0.000 0.514 60 R N 0.657 121.323 120.500 0.278 0.000 2.323 60 R HA -0.028 4.312 4.340 0.000 0.000 0.198 60 R C 1.701 178.000 176.300 -0.003 0.000 0.988 60 R CA 1.527 57.711 56.100 0.139 0.000 1.041 60 R CB -0.564 29.835 30.300 0.165 0.000 0.926 60 R HN 0.189 nan 8.270 nan 0.000 0.476 61 E N -0.284 119.890 120.200 -0.043 0.000 2.216 61 E HA 0.003 4.353 4.350 0.000 0.000 0.192 61 E C 0.788 177.237 176.600 -0.252 0.000 0.973 61 E CA 0.445 56.776 56.400 -0.115 0.000 0.851 61 E CB 0.347 29.992 29.700 -0.091 0.000 0.804 61 E HN 0.319 nan 8.360 nan 0.000 0.477 62 L N -1.686 119.298 121.223 -0.399 0.000 2.641 62 L HA 0.176 4.516 4.340 0.000 0.000 0.207 62 L C 1.086 177.538 176.870 -0.697 0.000 1.049 62 L CA 0.716 55.123 54.840 -0.721 0.000 0.866 62 L CB 0.097 41.467 42.059 -1.149 0.000 1.264 62 L HN 0.087 nan 8.230 nan 0.000 0.483 63 F N -1.920 117.774 119.950 -0.425 0.000 2.694 63 F HA 0.215 4.742 4.527 0.000 0.000 0.292 63 F C 2.377 177.863 175.800 -0.523 0.000 1.121 63 F CA 0.251 57.919 58.000 -0.554 0.000 1.352 63 F CB -0.642 37.680 39.000 -1.131 0.000 1.107 63 F HN -0.184 nan 8.300 nan 0.000 0.597 64 S N 1.403 116.891 115.700 -0.354 0.000 2.365 64 S HA -0.129 4.341 4.470 0.000 0.000 0.225 64 S C -0.440 174.099 174.600 -0.101 0.000 1.039 64 S CA 1.816 59.942 58.200 -0.124 0.000 1.033 64 S CB -1.189 62.000 63.200 -0.018 0.000 0.887 64 S HN 0.231 nan 8.310 nan 0.000 0.447 65 P HA 0.105 nan 4.420 nan 0.000 0.245 65 P C 0.641 177.982 177.300 0.068 0.000 1.212 65 P CA 0.488 63.552 63.100 -0.061 0.000 0.774 65 P CB 0.020 31.701 31.700 -0.031 0.000 0.999 66 L N -1.354 119.925 121.223 0.093 0.000 2.591 66 L HA 0.137 4.477 4.340 0.000 0.000 0.228 66 L C -0.096 176.989 176.870 0.358 0.000 1.133 66 L CA 0.316 55.283 54.840 0.212 0.000 0.880 66 L CB -1.890 40.264 42.059 0.159 0.000 1.033 66 L HN 0.097 nan 8.230 nan 0.000 0.450 67 H N -1.588 117.513 119.070 0.052 0.000 2.969 67 H HA -0.004 4.552 4.556 0.000 0.000 0.347 67 H C 0.167 175.551 175.328 0.093 0.000 1.235 67 H CA 0.355 56.444 56.048 0.068 0.000 1.179 67 H CB -1.664 28.129 29.762 0.050 0.000 1.578 67 H HN 0.315 nan 8.280 nan 0.000 0.431 68 A N 2.140 125.075 122.820 0.192 0.000 2.350 68 A HA 0.768 5.088 4.320 0.000 0.000 0.324 68 A C -0.213 177.540 177.584 0.282 0.000 1.118 68 A CA -0.772 51.405 52.037 0.233 0.000 0.783 68 A CB 1.406 20.522 19.000 0.194 0.000 1.236 68 A HN 0.313 nan 8.150 nan 0.000 0.457 69 L N 1.959 123.307 121.223 0.208 0.000 2.334 69 L HA 0.470 4.811 4.340 0.000 0.000 0.273 69 L C -0.492 176.421 176.870 0.070 0.000 1.013 69 L CA -0.867 54.047 54.840 0.123 0.000 0.816 69 L CB 1.967 44.018 42.059 -0.013 0.000 1.278 69 L HN 0.790 nan 8.230 nan 0.000 0.431 70 N N 2.581 121.295 118.700 0.024 0.000 2.483 70 N HA 0.295 5.035 4.740 0.000 0.000 0.267 70 N C -0.822 174.637 175.510 -0.085 0.000 0.998 70 N CA -0.316 52.681 53.050 -0.089 0.000 0.918 70 N CB 0.812 39.039 38.487 -0.434 0.000 1.215 70 N HN 0.443 nan 8.380 nan 0.000 0.500 71 F N 1.229 120.902 119.950 -0.461 0.000 2.916 71 F HA 0.312 4.839 4.527 0.000 0.000 0.294 71 F C 1.591 177.223 175.800 -0.278 0.000 1.189 71 F CA -0.966 56.483 58.000 -0.918 0.000 1.369 71 F CB 0.774 39.445 39.000 -0.548 0.000 0.961 71 F HN 0.393 nan 8.300 nan 0.000 0.508 72 G N 1.418 110.246 108.800 0.047 0.000 2.415 72 G HA2 0.589 4.549 3.960 0.000 0.000 0.269 72 G HA3 0.589 4.549 3.960 0.000 0.000 0.269 72 G C -0.757 174.282 174.900 0.232 0.000 1.209 72 G CA -0.245 44.947 45.100 0.153 0.000 0.835 72 G HN 0.259 nan 8.290 nan 0.000 0.534 73 I N 0.920 121.612 120.570 0.202 0.000 2.582 73 I HA 0.358 4.528 4.170 0.000 0.000 0.292 73 I C 0.819 177.012 176.117 0.126 0.000 1.066 73 I CA -1.004 60.384 61.300 0.147 0.000 1.053 73 I CB 2.317 40.385 38.000 0.113 0.000 1.241 73 I HN 0.607 nan 8.210 nan 0.000 0.421 74 G N 2.689 111.542 108.800 0.089 0.000 2.398 74 G HA2 0.399 4.359 3.960 0.000 0.000 0.246 74 G HA3 0.399 4.359 3.960 0.000 0.000 0.246 74 G C 0.963 175.919 174.900 0.093 0.000 1.289 74 G CA 0.552 45.701 45.100 0.081 0.000 0.869 74 G HN 1.186 nan 8.290 nan 0.000 0.543 75 G N 1.977 110.835 108.800 0.097 0.000 2.184 75 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 75 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 75 G C 0.319 175.260 174.900 0.070 0.000 0.975 75 G CA 0.471 45.620 45.100 0.082 0.000 0.642 75 G HN 0.850 nan 8.290 nan 0.000 0.536 76 D N 1.044 121.508 120.400 0.106 0.000 2.443 76 D HA 0.481 5.121 4.640 0.000 0.000 0.239 76 D C 1.303 177.789 176.300 0.310 0.000 1.136 76 D CA 1.252 55.370 54.000 0.196 0.000 0.879 76 D CB 0.906 41.868 40.800 0.270 0.000 1.195 76 D HN 0.487 nan 8.370 nan 0.000 0.443 77 T N -1.858 113.061 114.554 0.607 0.000 2.889 77 T HA 0.351 4.701 4.350 0.000 0.000 0.278 77 T C 1.621 176.430 174.700 0.182 0.000 0.995 77 T CA 0.043 62.291 62.100 0.248 0.000 0.966 77 T CB 0.977 69.894 68.868 0.082 0.000 1.237 77 T HN 0.387 nan 8.240 nan 0.000 0.591 78 T N -0.302 114.306 114.554 0.090 0.000 2.665 78 T HA -0.164 4.186 4.350 0.000 0.000 0.268 78 T C 1.976 176.729 174.700 0.088 0.000 1.035 78 T CA 1.019 63.175 62.100 0.093 0.000 1.151 78 T CB -0.564 68.340 68.868 0.060 0.000 0.862 78 T HN 0.623 nan 8.240 nan 0.000 0.438 79 R N 0.579 121.074 120.500 -0.008 0.000 2.103 79 R HA -0.125 4.215 4.340 0.000 0.000 0.242 79 R C 2.451 178.783 176.300 0.054 0.000 1.142 79 R CA 2.035 58.121 56.100 -0.024 0.000 0.960 79 R CB -0.555 29.663 30.300 -0.137 0.000 0.858 79 R HN 0.690 nan 8.270 nan 0.000 0.439 80 H N -0.617 118.565 119.070 0.187 0.000 2.307 80 H HA -0.051 4.505 4.556 0.000 0.000 0.303 80 H C 2.247 177.798 175.328 0.372 0.000 1.073 80 H CA 1.229 57.424 56.048 0.245 0.000 1.338 80 H CB -0.113 29.791 29.762 0.236 0.000 1.389 80 H HN -0.098 nan 8.280 nan 0.000 0.503 81 V N 1.054 121.223 119.914 0.425 0.000 2.324 81 V HA -0.274 3.846 4.120 0.000 0.000 0.250 81 V C 2.410 178.681 176.094 0.296 0.000 1.060 81 V CA 1.653 64.157 62.300 0.340 0.000 1.042 81 V CB -0.587 31.392 31.823 0.260 0.000 0.650 81 V HN 0.345 nan 8.190 nan 0.000 0.450 82 L N -1.778 119.597 121.223 0.253 0.000 1.956 82 L HA -0.280 4.060 4.340 0.000 0.000 0.216 82 L C 2.300 179.316 176.870 0.243 0.000 1.073 82 L CA 2.685 57.648 54.840 0.205 0.000 0.762 82 L CB -0.615 41.544 42.059 0.166 0.000 0.889 82 L HN 0.533 nan 8.230 nan 0.000 0.433 83 W N 0.867 122.237 121.300 0.118 0.000 2.304 83 W HA -0.293 4.367 4.660 0.000 0.000 0.315 83 W C 2.890 179.454 176.519 0.074 0.000 1.233 83 W CA 1.871 59.277 57.345 0.101 0.000 1.261 83 W CB -0.146 29.384 29.460 0.116 0.000 1.150 83 W HN -0.007 nan 8.180 nan 0.000 0.494 84 R N -0.320 120.484 120.500 0.506 0.000 2.094 84 R HA -0.217 4.123 4.340 0.000 0.000 0.239 84 R C 2.193 178.580 176.300 0.146 0.000 1.137 84 R CA 2.145 58.391 56.100 0.244 0.000 0.943 84 R CB -1.168 29.294 30.300 0.269 0.000 0.850 84 R HN 0.350 nan 8.270 nan 0.000 0.433 85 L N 0.620 121.947 121.223 0.172 0.000 2.056 85 L HA -0.156 4.184 4.340 0.000 0.000 0.207 85 L C 2.594 179.493 176.870 0.049 0.000 1.078 85 L CA 1.268 56.193 54.840 0.142 0.000 0.749 85 L CB -0.384 41.759 42.059 0.140 0.000 0.901 85 L HN 0.105 nan 8.230 nan 0.000 0.433 86 K N 0.129 120.515 120.400 -0.024 0.000 2.097 86 K HA -0.092 4.228 4.320 0.000 0.000 0.206 86 K C 0.828 177.314 176.600 -0.189 0.000 1.049 86 K CA 0.935 57.156 56.287 -0.109 0.000 0.933 86 K CB -0.078 32.325 32.500 -0.161 0.000 0.717 86 K HN 0.351 nan 8.250 nan 0.000 0.442 87 N N -0.074 118.446 118.700 -0.301 0.000 2.455 87 N HA 0.049 4.789 4.740 0.000 0.000 0.258 87 N C 0.284 175.782 175.510 -0.019 0.000 1.158 87 N CA 0.508 53.367 53.050 -0.318 0.000 0.893 87 N CB 1.260 39.243 38.487 -0.841 0.000 1.173 87 N HN 0.352 nan 8.380 nan 0.000 0.503 88 G N 0.726 109.545 108.800 0.033 0.000 2.154 88 G HA2 -0.196 3.764 3.960 0.000 0.000 0.186 88 G HA3 -0.196 3.764 3.960 0.000 0.000 0.186 88 G C 0.442 175.421 174.900 0.131 0.000 1.000 88 G CA -0.445 44.698 45.100 0.071 0.000 0.664 88 G HN 0.380 nan 8.290 nan 0.000 0.513 89 E N -0.450 119.874 120.200 0.206 0.000 2.445 89 E HA 0.335 4.685 4.350 0.000 0.000 0.189 89 E C 1.445 178.234 176.600 0.315 0.000 1.069 89 E CA 0.061 56.641 56.400 0.300 0.000 0.871 89 E CB 0.156 30.093 29.700 0.396 0.000 0.991 89 E HN 0.537 nan 8.360 nan 0.000 0.481 90 L N 0.940 122.273 121.223 0.183 0.000 3.229 90 L HA 0.191 4.531 4.340 0.000 0.000 0.286 90 L C -0.064 176.860 176.870 0.090 0.000 1.239 90 L CA -0.034 54.883 54.840 0.129 0.000 1.035 90 L CB 0.599 42.713 42.059 0.092 0.000 1.408 90 L HN -0.042 nan 8.230 nan 0.000 0.593 91 E N 0.731 120.988 120.200 0.095 0.000 2.214 91 E HA 0.311 4.661 4.350 0.000 0.000 0.274 91 E C 0.024 176.664 176.600 0.066 0.000 0.977 91 E CA -0.356 56.083 56.400 0.064 0.000 0.827 91 E CB 1.277 31.006 29.700 0.049 0.000 1.130 91 E HN 0.155 nan 8.360 nan 0.000 0.394 92 N N -0.221 118.507 118.700 0.047 0.000 2.624 92 N HA -0.261 4.479 4.740 0.000 0.000 0.222 92 N C 0.946 176.484 175.510 0.047 0.000 0.908 92 N CA 1.940 55.016 53.050 0.043 0.000 1.919 92 N CB -2.017 36.496 38.487 0.044 0.000 0.893 92 N HN 0.671 nan 8.380 nan 0.000 0.549 93 I N -0.474 120.133 120.570 0.062 0.000 2.836 93 I HA 0.255 4.425 4.170 0.000 0.000 0.285 93 I C 0.427 176.562 176.117 0.031 0.000 1.174 93 I CA 0.294 61.626 61.300 0.053 0.000 1.405 93 I CB 0.460 38.500 38.000 0.066 0.000 1.385 93 I HN -0.064 nan 8.210 nan 0.000 0.594 94 K N 4.324 124.735 120.400 0.018 0.000 3.029 94 K HA 0.385 4.705 4.320 0.000 0.000 0.169 94 K C -2.601 173.996 176.600 -0.005 0.000 1.090 94 K CA -1.317 54.974 56.287 0.006 0.000 0.883 94 K CB 0.855 33.358 32.500 0.004 0.000 1.080 94 K HN 0.500 nan 8.250 nan 0.000 0.613 95 P HA 0.070 nan 4.420 nan 0.000 0.267 95 P C 0.434 177.718 177.300 -0.028 0.000 1.200 95 P CA -0.046 63.040 63.100 -0.022 0.000 0.772 95 P CB 1.276 32.949 31.700 -0.045 0.000 0.855 96 K N 0.547 120.930 120.400 -0.029 0.000 2.116 96 K HA 0.080 4.400 4.320 0.000 0.000 0.203 96 K C 0.343 176.915 176.600 -0.046 0.000 1.052 96 K CA 0.911 57.177 56.287 -0.034 0.000 0.952 96 K CB 0.192 32.672 32.500 -0.034 0.000 0.729 96 K HN 0.279 nan 8.250 nan 0.000 0.446 97 V N 1.346 121.226 119.914 -0.057 0.000 2.789 97 V HA 0.405 4.525 4.120 0.000 0.000 0.311 97 V C -0.683 175.341 176.094 -0.117 0.000 1.073 97 V CA -0.865 61.383 62.300 -0.087 0.000 0.921 97 V CB 2.165 33.927 31.823 -0.102 0.000 1.009 97 V HN 0.038 nan 8.190 nan 0.000 0.426 98 I N 3.372 123.861 120.570 -0.135 0.000 2.498 98 I HA 0.529 4.699 4.170 0.000 0.000 0.290 98 I C -0.987 175.005 176.117 -0.209 0.000 1.032 98 I CA -0.888 60.318 61.300 -0.157 0.000 1.073 98 I CB 2.386 40.330 38.000 -0.094 0.000 1.251 98 I HN 0.293 nan 8.210 nan 0.000 0.426 99 V N 7.037 126.764 119.914 -0.311 0.000 2.384 99 V HA 0.374 4.494 4.120 0.000 0.000 0.287 99 V C -0.075 175.953 176.094 -0.111 0.000 1.020 99 V CA -0.657 61.443 62.300 -0.334 0.000 0.850 99 V CB 1.856 33.212 31.823 -0.778 0.000 0.987 99 V HN 0.368 nan 8.190 nan 0.000 0.436 100 V N 4.563 124.464 119.914 -0.022 0.000 2.472 100 V HA 0.502 4.622 4.120 0.000 0.000 0.290 100 V C -0.888 175.343 176.094 0.229 0.000 1.037 100 V CA -0.418 61.944 62.300 0.103 0.000 0.908 100 V CB 1.878 33.750 31.823 0.081 0.000 0.985 100 V HN 0.912 nan 8.190 nan 0.000 0.454 101 W N 5.949 127.294 121.300 0.076 0.000 2.534 101 W HA 0.705 5.365 4.660 0.000 0.000 0.292 101 W C -1.558 175.025 176.519 0.106 0.000 1.027 101 W CA -0.875 56.526 57.345 0.094 0.000 1.304 101 W CB 1.306 30.843 29.460 0.129 0.000 1.187 101 W HN 0.360 nan 8.180 nan 0.000 0.356 102 V N 3.014 123.115 119.914 0.311 0.000 3.049 102 V HA 0.938 5.058 4.120 0.000 0.000 0.309 102 V C 0.350 176.524 176.094 0.134 0.000 1.148 102 V CA -0.265 62.130 62.300 0.158 0.000 0.990 102 V CB 1.425 33.343 31.823 0.158 0.000 1.039 102 V HN 0.591 nan 8.190 nan 0.000 0.430 103 G N 1.229 110.066 108.800 0.063 0.000 3.134 103 G HA2 -0.207 3.753 3.960 0.000 0.000 0.195 103 G HA3 -0.207 3.753 3.960 0.000 0.000 0.195 103 G C 1.046 175.929 174.900 -0.028 0.000 1.054 103 G CA 0.892 46.015 45.100 0.037 0.000 0.828 103 G HN 1.062 nan 8.290 nan 0.000 0.462 104 T N 0.669 115.199 114.554 -0.040 0.000 3.025 104 T HA -0.009 4.341 4.350 0.000 0.000 0.270 104 T C 1.591 176.168 174.700 -0.204 0.000 1.126 104 T CA 1.856 63.903 62.100 -0.088 0.000 1.105 104 T CB -0.423 68.400 68.868 -0.076 0.000 0.884 104 T HN 0.324 nan 8.240 nan 0.000 0.522 105 N N 1.439 120.021 118.700 -0.197 0.000 2.230 105 N HA 0.106 4.846 4.740 0.000 0.000 0.202 105 N C 0.264 175.526 175.510 -0.414 0.000 1.119 105 N CA -0.046 52.827 53.050 -0.295 0.000 0.851 105 N CB 0.070 38.523 38.487 -0.057 0.000 0.990 105 N HN 0.401 nan 8.380 nan 0.000 0.497 106 N N 1.503 120.014 118.700 -0.315 0.000 2.878 106 N HA 0.001 4.741 4.740 0.000 0.000 0.282 106 N C -0.444 174.952 175.510 -0.190 0.000 1.284 106 N CA 0.095 53.033 53.050 -0.186 0.000 1.053 106 N CB -0.099 38.340 38.487 -0.081 0.000 1.382 106 N HN 0.386 nan 8.380 nan 0.000 0.529 107 H N 0.457 119.539 119.070 0.020 0.000 2.836 107 H HA -0.002 4.554 4.556 0.000 0.000 0.368 107 H C 0.787 176.117 175.328 0.004 0.000 1.164 107 H CA 0.278 56.333 56.048 0.011 0.000 1.425 107 H CB 0.618 30.386 29.762 0.010 0.000 1.414 107 H HN 0.267 nan 8.280 nan 0.000 0.614 108 E N -1.251 119.019 120.200 0.117 0.000 4.155 108 E HA -0.215 4.135 4.350 0.000 0.000 0.367 108 E C -0.649 175.963 176.600 0.020 0.000 0.631 108 E CA 0.509 56.938 56.400 0.050 0.000 1.351 108 E CB -0.833 28.886 29.700 0.033 0.000 1.759 108 E HN 0.604 nan 8.360 nan 0.000 0.401 109 N N 1.086 119.797 118.700 0.018 0.000 2.284 109 N HA 0.190 4.930 4.740 0.000 0.000 0.300 109 N C -0.287 175.230 175.510 0.013 0.000 1.047 109 N CA 0.118 53.171 53.050 0.005 0.000 0.821 109 N CB 1.759 40.243 38.487 -0.006 0.000 1.337 109 N HN 0.155 nan 8.380 nan 0.000 0.482 110 T N -1.363 113.197 114.554 0.011 0.000 2.903 110 T HA 0.195 4.545 4.350 0.000 0.000 0.314 110 T C 1.520 176.229 174.700 0.014 0.000 1.078 110 T CA -0.040 62.069 62.100 0.014 0.000 1.114 110 T CB 0.723 69.597 68.868 0.010 0.000 0.987 110 T HN 0.504 nan 8.240 nan 0.000 0.548 111 A N 2.215 125.045 122.820 0.017 0.000 1.917 111 A HA -0.141 4.179 4.320 0.000 0.000 0.219 111 A C 2.202 179.796 177.584 0.017 0.000 1.182 111 A CA 2.211 54.259 52.037 0.018 0.000 0.633 111 A CB -1.152 17.861 19.000 0.021 0.000 0.819 111 A HN 0.972 nan 8.150 nan 0.000 0.448 112 E N 0.055 120.263 120.200 0.014 0.000 2.033 112 E HA -0.202 4.148 4.350 0.000 0.000 0.199 112 E C 1.951 178.559 176.600 0.013 0.000 1.011 112 E CA 1.728 58.136 56.400 0.013 0.000 0.815 112 E CB -0.360 29.346 29.700 0.010 0.000 0.755 112 E HN 0.763 nan 8.360 nan 0.000 0.451 113 E N 0.049 120.256 120.200 0.010 0.000 2.065 113 E HA -0.233 4.117 4.350 0.000 0.000 0.201 113 E C 2.163 178.770 176.600 0.012 0.000 1.016 113 E CA 1.681 58.087 56.400 0.009 0.000 0.818 113 E CB -0.252 29.450 29.700 0.004 0.000 0.749 113 E HN 0.078 nan 8.360 nan 0.000 0.453 114 V N 1.393 121.315 119.914 0.013 0.000 2.287 114 V HA -0.319 3.801 4.120 0.000 0.000 0.248 114 V C 2.364 178.474 176.094 0.028 0.000 1.053 114 V CA 1.972 64.283 62.300 0.018 0.000 1.027 114 V CB -0.872 30.962 31.823 0.017 0.000 0.646 114 V HN 0.361 nan 8.190 nan 0.000 0.447 115 A N 0.532 123.368 122.820 0.027 0.000 1.933 115 A HA -0.070 4.250 4.320 0.000 0.000 0.218 115 A C 2.438 180.039 177.584 0.028 0.000 1.175 115 A CA 1.858 53.913 52.037 0.030 0.000 0.628 115 A CB -1.238 17.777 19.000 0.025 0.000 0.814 115 A HN 0.541 nan 8.150 nan 0.000 0.444 116 G N -0.367 108.447 108.800 0.023 0.000 2.440 116 G HA2 -0.037 3.923 3.960 0.000 0.000 0.218 116 G HA3 -0.037 3.923 3.960 0.000 0.000 0.218 116 G C 1.544 176.461 174.900 0.028 0.000 1.154 116 G CA 1.376 46.489 45.100 0.022 0.000 0.767 116 G HN 0.711 nan 8.290 nan 0.000 0.552 117 G N 1.425 110.243 108.800 0.030 0.000 2.545 117 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 117 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 117 G C 1.742 176.672 174.900 0.051 0.000 1.218 117 G CA 1.069 46.193 45.100 0.040 0.000 0.787 117 G HN 0.399 nan 8.290 nan 0.000 0.571 118 I N 0.916 121.519 120.570 0.055 0.000 2.113 118 I HA -0.280 3.890 4.170 0.000 0.000 0.242 118 I C 2.764 178.911 176.117 0.049 0.000 1.064 118 I CA 2.076 63.413 61.300 0.062 0.000 1.320 118 I CB -0.920 37.117 38.000 0.063 0.000 1.028 118 I HN 0.341 nan 8.210 nan 0.000 0.406 119 E N 1.160 121.383 120.200 0.038 0.000 2.070 119 E HA -0.245 4.105 4.350 0.000 0.000 0.197 119 E C 2.344 178.963 176.600 0.032 0.000 1.004 119 E CA 1.635 58.053 56.400 0.029 0.000 0.805 119 E CB -0.301 29.413 29.700 0.023 0.000 0.744 119 E HN 0.579 nan 8.360 nan 0.000 0.451 120 A N 1.061 123.902 122.820 0.036 0.000 1.883 120 A HA -0.219 4.101 4.320 0.000 0.000 0.217 120 A C 2.232 179.843 177.584 0.045 0.000 1.186 120 A CA 1.451 53.511 52.037 0.038 0.000 0.624 120 A CB -0.750 18.274 19.000 0.041 0.000 0.822 120 A HN 0.167 nan 8.150 nan 0.000 0.444 121 I N -0.443 120.161 120.570 0.057 0.000 2.113 121 I HA -0.298 3.872 4.170 0.000 0.000 0.242 121 I C 2.415 178.562 176.117 0.051 0.000 1.064 121 I CA 1.715 63.056 61.300 0.067 0.000 1.320 121 I CB -0.460 37.591 38.000 0.084 0.000 1.028 121 I HN 0.189 nan 8.210 nan 0.000 0.406 122 V N -0.067 119.871 119.914 0.041 0.000 2.287 122 V HA -0.367 3.753 4.120 0.000 0.000 0.248 122 V C 2.446 178.553 176.094 0.022 0.000 1.053 122 V CA 2.102 64.418 62.300 0.027 0.000 1.027 122 V CB -0.768 31.066 31.823 0.018 0.000 0.646 122 V HN 0.439 nan 8.190 nan 0.000 0.447 123 Q N -0.701 119.113 119.800 0.023 0.000 2.029 123 Q HA -0.297 4.043 4.340 0.000 0.000 0.209 123 Q C 2.193 178.205 176.000 0.020 0.000 0.999 123 Q CA 2.591 58.405 55.803 0.019 0.000 0.857 123 Q CB -0.467 28.283 28.738 0.020 0.000 0.926 123 Q HN 0.565 nan 8.270 nan 0.000 0.415 124 L N -0.111 121.129 121.223 0.027 0.000 2.012 124 L HA -0.197 4.143 4.340 0.000 0.000 0.210 124 L C 1.955 178.841 176.870 0.026 0.000 1.073 124 L CA 1.595 56.452 54.840 0.028 0.000 0.748 124 L CB -0.294 41.788 42.059 0.038 0.000 0.891 124 L HN 0.318 nan 8.230 nan 0.000 0.431 125 I N 0.414 121.001 120.570 0.029 0.000 2.127 125 I HA -0.353 3.817 4.170 0.000 0.000 0.241 125 I C 2.033 178.158 176.117 0.012 0.000 1.075 125 I CA 1.990 63.304 61.300 0.023 0.000 1.334 125 I CB -0.691 37.321 38.000 0.019 0.000 1.040 125 I HN 0.532 nan 8.210 nan 0.000 0.405 126 N N -0.361 118.344 118.700 0.008 0.000 2.521 126 N HA -0.074 4.666 4.740 0.000 0.000 0.188 126 N C 1.239 176.752 175.510 0.005 0.000 1.146 126 N CA 0.899 53.951 53.050 0.003 0.000 0.893 126 N CB -0.053 38.432 38.487 -0.002 0.000 0.975 126 N HN 0.305 nan 8.380 nan 0.000 0.451 127 T N 1.074 115.633 114.554 0.009 0.000 2.781 127 T HA 0.061 4.411 4.350 0.000 0.000 0.252 127 T C 1.830 176.535 174.700 0.009 0.000 1.039 127 T CA 0.697 62.802 62.100 0.008 0.000 1.147 127 T CB -0.003 68.871 68.868 0.010 0.000 0.865 127 T HN 0.163 nan 8.240 nan 0.000 0.423 128 R N 0.845 121.353 120.500 0.013 0.000 2.189 128 R HA 0.143 4.483 4.340 0.000 0.000 0.218 128 R C 0.733 177.041 176.300 0.013 0.000 1.074 128 R CA 0.839 56.948 56.100 0.015 0.000 0.991 128 R CB 0.258 30.571 30.300 0.022 0.000 0.883 128 R HN 0.205 nan 8.270 nan 0.000 0.457 129 Q N -0.572 119.233 119.800 0.009 0.000 2.719 129 Q HA 0.183 4.523 4.340 0.000 0.000 0.376 129 Q C -2.138 173.861 176.000 -0.002 0.000 0.856 129 Q CA -1.428 54.377 55.803 0.004 0.000 1.038 129 Q CB 1.501 30.240 28.738 0.001 0.000 1.418 129 Q HN 0.175 nan 8.270 nan 0.000 0.395 130 P HA -0.225 nan 4.420 nan 0.000 0.218 130 P C 1.189 178.484 177.300 -0.009 0.000 1.146 130 P CA 1.345 64.442 63.100 -0.004 0.000 0.813 130 P CB 0.353 32.052 31.700 -0.003 0.000 0.778 131 Q N 0.381 120.175 119.800 -0.010 0.000 2.389 131 Q HA 0.069 4.409 4.340 0.000 0.000 0.204 131 Q C 0.669 176.657 176.000 -0.019 0.000 0.944 131 Q CA 0.458 56.252 55.803 -0.014 0.000 0.908 131 Q CB -0.664 28.067 28.738 -0.012 0.000 1.002 131 Q HN 0.082 nan 8.270 nan 0.000 0.493 132 A N 1.529 124.336 122.820 -0.021 0.000 2.331 132 A HA 0.460 4.780 4.320 0.000 0.000 0.283 132 A C -0.641 176.923 177.584 -0.034 0.000 1.142 132 A CA -0.532 51.487 52.037 -0.030 0.000 0.812 132 A CB 0.432 19.413 19.000 -0.032 0.000 1.074 132 A HN 0.221 nan 8.150 nan 0.000 0.497 133 K N 1.788 122.162 120.400 -0.043 0.000 2.227 133 K HA 0.525 4.845 4.320 0.000 0.000 0.280 133 K C -1.114 175.449 176.600 -0.062 0.000 1.041 133 K CA 0.146 56.404 56.287 -0.048 0.000 0.905 133 K CB 1.380 33.850 32.500 -0.049 0.000 1.068 133 K HN 0.616 nan 8.250 nan 0.000 0.470 134 I N 4.267 124.803 120.570 -0.057 0.000 2.377 134 I HA 0.322 4.492 4.170 0.000 0.000 0.293 134 I C -0.360 175.709 176.117 -0.079 0.000 0.987 134 I CA -0.666 60.594 61.300 -0.067 0.000 1.185 134 I CB 1.184 39.158 38.000 -0.044 0.000 1.341 134 I HN 0.392 nan 8.210 nan 0.000 0.455 135 I N 6.502 127.006 120.570 -0.110 0.000 2.404 135 I HA 0.346 4.516 4.170 0.000 0.000 0.293 135 I C -0.603 175.448 176.117 -0.111 0.000 0.992 135 I CA -0.773 60.456 61.300 -0.118 0.000 1.149 135 I CB 1.815 39.722 38.000 -0.155 0.000 1.315 135 I HN 0.158 nan 8.210 nan 0.000 0.446 136 V N 7.323 127.183 119.914 -0.090 0.000 2.347 136 V HA 0.341 4.461 4.120 0.000 0.000 0.280 136 V C 0.184 176.194 176.094 -0.139 0.000 1.021 136 V CA -0.592 61.666 62.300 -0.070 0.000 0.847 136 V CB 1.397 33.207 31.823 -0.022 0.000 0.990 136 V HN 0.487 nan 8.190 nan 0.000 0.444 137 L N 4.299 125.372 121.223 -0.251 0.000 2.380 137 L HA 0.462 4.802 4.340 0.000 0.000 0.273 137 L C 1.248 177.926 176.870 -0.321 0.000 1.138 137 L CA 0.146 54.674 54.840 -0.521 0.000 0.832 137 L CB 0.826 42.126 42.059 -1.265 0.000 1.124 137 L HN 0.777 nan 8.230 nan 0.000 0.454 138 G N 3.597 112.278 108.800 -0.198 0.000 2.606 138 G HA2 0.291 4.251 3.960 0.000 0.000 0.252 138 G HA3 0.291 4.251 3.960 0.000 0.000 0.252 138 G C -0.105 174.910 174.900 0.191 0.000 1.206 138 G CA -0.780 44.322 45.100 0.003 0.000 0.861 138 G HN 0.423 nan 8.290 nan 0.000 0.561 139 L N 0.731 122.094 121.223 0.233 0.000 2.455 139 L HA 0.152 4.492 4.340 0.000 0.000 0.272 139 L C 0.527 177.546 176.870 0.247 0.000 1.174 139 L CA 0.019 55.032 54.840 0.289 0.000 0.869 139 L CB 0.439 42.596 42.059 0.163 0.000 1.130 139 L HN 0.256 nan 8.230 nan 0.000 0.474 140 L N 4.625 126.023 121.223 0.291 0.000 2.421 140 L HA 0.401 4.741 4.340 0.000 0.000 0.263 140 L C -1.909 175.040 176.870 0.132 0.000 1.122 140 L CA -1.977 53.004 54.840 0.234 0.000 0.804 140 L CB 0.693 42.927 42.059 0.291 0.000 1.150 140 L HN 0.385 nan 8.230 nan 0.000 0.457 141 P HA 0.166 nan 4.420 nan 0.000 0.271 141 P C -1.309 176.009 177.300 0.030 0.000 1.233 141 P CA -0.208 62.940 63.100 0.080 0.000 0.789 141 P CB 0.456 32.220 31.700 0.108 0.000 0.951 142 R N -0.830 119.680 120.500 0.016 0.000 2.734 142 R HA 0.750 5.090 4.340 0.000 0.000 0.271 142 R C -0.762 175.537 176.300 -0.000 0.000 1.021 142 R CA -0.895 55.202 56.100 -0.004 0.000 0.893 142 R CB 0.906 31.196 30.300 -0.016 0.000 1.244 142 R HN 0.735 nan 8.270 nan 0.000 0.464 143 G N 0.761 109.570 108.800 0.015 0.000 2.692 143 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 143 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 143 G C 0.100 174.859 174.900 -0.235 0.000 1.243 143 G CA 0.065 45.135 45.100 -0.050 0.000 0.782 143 G HN 0.856 nan 8.290 nan 0.000 0.625 144 E N 0.257 120.139 120.200 -0.530 0.000 2.017 144 E HA -0.077 4.273 4.350 0.000 0.000 0.193 144 E C 1.038 177.423 176.600 -0.358 0.000 0.997 144 E CA 1.404 57.309 56.400 -0.824 0.000 0.804 144 E CB -0.027 29.137 29.700 -0.894 0.000 0.757 144 E HN 0.572 nan 8.360 nan 0.000 0.448 145 K N 0.651 120.913 120.400 -0.230 0.000 2.281 145 K HA 0.389 4.709 4.320 0.000 0.000 0.242 145 K C -2.599 173.954 176.600 -0.079 0.000 0.971 145 K CA -2.261 53.951 56.287 -0.125 0.000 0.834 145 K CB 1.438 33.876 32.500 -0.103 0.000 1.181 145 K HN -0.089 nan 8.250 nan 0.000 0.435 146 P HA -0.096 nan 4.420 nan 0.000 0.266 146 P C -1.035 176.252 177.300 -0.022 0.000 1.186 146 P CA 0.336 63.421 63.100 -0.024 0.000 0.767 146 P CB 0.307 31.999 31.700 -0.014 0.000 0.820 147 N N 0.983 119.677 118.700 -0.011 0.000 3.322 147 N HA 0.138 4.878 4.740 0.000 0.000 0.233 147 N C -2.930 172.584 175.510 0.005 0.000 1.399 147 N CA -1.668 51.379 53.050 -0.006 0.000 0.894 147 N CB 0.310 38.790 38.487 -0.011 0.000 1.440 147 N HN -0.050 nan 8.380 nan 0.000 0.503 148 P HA -0.085 nan 4.420 nan 0.000 0.218 148 P C 1.340 178.657 177.300 0.027 0.000 1.147 148 P CA 1.256 64.365 63.100 0.016 0.000 0.827 148 P CB 0.282 31.991 31.700 0.016 0.000 0.778 149 L N -1.907 119.336 121.223 0.033 0.000 2.162 149 L HA 0.017 4.357 4.340 0.000 0.000 0.205 149 L C 2.641 179.535 176.870 0.040 0.000 1.086 149 L CA 0.780 55.649 54.840 0.049 0.000 0.778 149 L CB -0.564 41.536 42.059 0.069 0.000 0.928 149 L HN -0.142 nan 8.230 nan 0.000 0.446 150 R N 0.236 120.754 120.500 0.030 0.000 2.117 150 R HA -0.222 4.118 4.340 0.000 0.000 0.243 150 R C 2.321 178.639 176.300 0.031 0.000 1.143 150 R CA 1.685 57.803 56.100 0.030 0.000 0.968 150 R CB -0.118 30.195 30.300 0.021 0.000 0.863 150 R HN 0.441 nan 8.270 nan 0.000 0.444 151 Q N -0.050 119.765 119.800 0.026 0.000 2.046 151 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 151 Q C 2.039 178.055 176.000 0.028 0.000 0.975 151 Q CA 1.719 57.536 55.803 0.024 0.000 0.836 151 Q CB -0.002 28.747 28.738 0.019 0.000 0.896 151 Q HN 0.164 nan 8.270 nan 0.000 0.428 152 K N 0.480 120.899 120.400 0.032 0.000 1.987 152 K HA -0.227 4.093 4.320 0.000 0.000 0.216 152 K C 1.734 178.354 176.600 0.035 0.000 1.051 152 K CA 1.874 58.180 56.287 0.033 0.000 0.942 152 K CB -0.043 32.481 32.500 0.040 0.000 0.722 152 K HN 0.103 nan 8.250 nan 0.000 0.444 153 N N 0.624 119.348 118.700 0.041 0.000 2.060 153 N HA -0.232 4.509 4.740 0.000 0.000 0.195 153 N C 1.619 177.159 175.510 0.050 0.000 1.028 153 N CA 1.668 54.748 53.050 0.051 0.000 0.861 153 N CB -0.719 37.805 38.487 0.061 0.000 1.029 153 N HN 0.398 nan 8.380 nan 0.000 0.428 154 A N 0.940 123.786 122.820 0.043 0.000 1.859 154 A HA -0.253 4.067 4.320 0.000 0.000 0.217 154 A C 2.182 179.784 177.584 0.030 0.000 1.198 154 A CA 2.071 54.129 52.037 0.036 0.000 0.629 154 A CB -0.757 18.261 19.000 0.029 0.000 0.830 154 A HN 0.328 nan 8.150 nan 0.000 0.446 155 K N -0.698 119.718 120.400 0.026 0.000 2.044 155 K HA -0.134 4.186 4.320 0.000 0.000 0.210 155 K C 1.856 178.470 176.600 0.024 0.000 1.049 155 K CA 1.699 57.999 56.287 0.022 0.000 0.927 155 K CB -0.411 32.101 32.500 0.020 0.000 0.713 155 K HN 0.233 nan 8.250 nan 0.000 0.443 156 V N 2.247 122.179 119.914 0.030 0.000 2.252 156 V HA -0.364 3.756 4.120 0.000 0.000 0.249 156 V C 1.950 178.064 176.094 0.034 0.000 1.056 156 V CA 2.172 64.493 62.300 0.035 0.000 1.022 156 V CB -0.639 31.211 31.823 0.045 0.000 0.641 156 V HN 0.455 nan 8.190 nan 0.000 0.445 157 N N -0.241 118.481 118.700 0.037 0.000 2.104 157 N HA -0.247 4.493 4.740 0.000 0.000 0.190 157 N C 1.896 177.416 175.510 0.017 0.000 1.024 157 N CA 1.819 54.887 53.050 0.029 0.000 0.853 157 N CB -0.364 38.142 38.487 0.031 0.000 1.008 157 N HN 0.611 nan 8.380 nan 0.000 0.424 158 Q N 0.924 120.734 119.800 0.017 0.000 1.985 158 Q HA -0.075 4.265 4.340 0.000 0.000 0.207 158 Q C 2.217 178.222 176.000 0.010 0.000 0.996 158 Q CA 1.464 57.273 55.803 0.011 0.000 0.851 158 Q CB -0.144 28.601 28.738 0.011 0.000 0.921 158 Q HN 0.309 nan 8.270 nan 0.000 0.418 159 L N 0.152 121.382 121.223 0.013 0.000 2.127 159 L HA -0.215 4.125 4.340 0.000 0.000 0.211 159 L C 2.439 179.315 176.870 0.010 0.000 1.089 159 L CA 0.972 55.819 54.840 0.011 0.000 0.757 159 L CB -0.683 41.385 42.059 0.014 0.000 0.899 159 L HN 0.399 nan 8.230 nan 0.000 0.434 160 L N -0.065 121.166 121.223 0.013 0.000 2.056 160 L HA -0.206 4.134 4.340 0.000 0.000 0.207 160 L C 2.714 179.585 176.870 0.003 0.000 1.078 160 L CA 1.296 56.142 54.840 0.011 0.000 0.749 160 L CB -0.427 41.641 42.059 0.015 0.000 0.901 160 L HN 0.279 nan 8.230 nan 0.000 0.433 161 K N -0.312 120.088 120.400 0.000 0.000 2.152 161 K HA -0.168 4.152 4.320 0.000 0.000 0.206 161 K C 1.919 178.517 176.600 -0.005 0.000 1.048 161 K CA 1.115 57.398 56.287 -0.005 0.000 0.933 161 K CB 0.138 32.634 32.500 -0.007 0.000 0.721 161 K HN 0.112 nan 8.250 nan 0.000 0.447 162 V N 0.345 120.259 119.914 -0.001 0.000 2.379 162 V HA -0.161 3.959 4.120 0.000 0.000 0.243 162 V C 2.118 178.211 176.094 -0.000 0.000 1.035 162 V CA 2.005 64.305 62.300 -0.001 0.000 1.035 162 V CB 0.249 32.073 31.823 0.001 0.000 0.673 162 V HN 0.482 nan 8.190 nan 0.000 0.457 163 S N -0.990 114.711 115.700 0.002 0.000 2.501 163 S HA 0.104 4.574 4.470 0.000 0.000 0.220 163 S C 1.808 176.409 174.600 0.002 0.000 0.997 163 S CA 0.547 58.749 58.200 0.003 0.000 0.919 163 S CB -0.189 63.015 63.200 0.007 0.000 0.778 163 S HN 0.467 nan 8.310 nan 0.000 0.523 164 L N 0.951 122.173 121.223 -0.001 0.000 2.209 164 L HA 0.165 4.505 4.340 0.000 0.000 0.207 164 L C -1.089 175.777 176.870 -0.008 0.000 1.094 164 L CA 0.416 55.254 54.840 -0.004 0.000 0.790 164 L CB -1.109 40.946 42.059 -0.007 0.000 0.932 164 L HN 0.254 nan 8.230 nan 0.000 0.447 165 P HA -0.047 nan 4.420 nan 0.000 0.242 165 P C 0.131 177.426 177.300 -0.008 0.000 1.197 165 P CA 0.783 63.876 63.100 -0.010 0.000 0.765 165 P CB 0.063 31.756 31.700 -0.011 0.000 0.936 166 K N 0.003 120.399 120.400 -0.005 0.000 2.440 166 K HA 0.402 4.722 4.320 0.000 0.000 0.252 166 K C -0.128 176.470 176.600 -0.004 0.000 1.044 166 K CA -0.956 55.329 56.287 -0.004 0.000 0.962 166 K CB -0.089 32.410 32.500 -0.002 0.000 1.269 166 K HN -0.283 nan 8.250 nan 0.000 0.505 167 L N -0.764 120.458 121.223 -0.003 0.000 0.762 167 L HA -0.228 4.112 4.340 0.000 0.000 0.363 167 L C -0.560 176.307 176.870 -0.006 0.000 1.004 167 L CA 0.407 55.246 54.840 -0.002 0.000 1.223 167 L CB -0.946 41.113 42.059 -0.000 0.000 0.295 167 L HN 0.910 nan 8.230 nan 0.000 0.182 168 A N 3.725 126.541 122.820 -0.006 0.000 2.331 168 A HA 0.696 5.016 4.320 0.000 0.000 0.283 168 A C 0.726 178.303 177.584 -0.012 0.000 1.142 168 A CA 0.211 52.243 52.037 -0.009 0.000 0.812 168 A CB 0.219 19.215 19.000 -0.008 0.000 1.074 168 A HN 1.097 nan 8.150 nan 0.000 0.497 169 N N -0.586 118.104 118.700 -0.016 0.000 2.708 169 N HA -0.131 4.609 4.740 0.000 0.000 0.255 169 N C -0.784 174.711 175.510 -0.026 0.000 1.046 169 N CA 1.335 54.372 53.050 -0.022 0.000 0.715 169 N CB -1.780 36.694 38.487 -0.023 0.000 0.895 169 N HN 0.911 nan 8.380 nan 0.000 0.545 170 V N -1.161 118.738 119.914 -0.025 0.000 2.851 170 V HA 0.651 4.771 4.120 0.000 0.000 0.307 170 V C -0.136 175.939 176.094 -0.031 0.000 1.129 170 V CA -1.098 61.185 62.300 -0.028 0.000 0.932 170 V CB 2.427 34.239 31.823 -0.019 0.000 1.024 170 V HN 0.316 nan 8.190 nan 0.000 0.426 171 Q N 3.145 122.921 119.800 -0.041 0.000 2.389 171 Q HA 0.822 5.162 4.340 0.000 0.000 0.277 171 Q C -1.338 174.631 176.000 -0.050 0.000 1.082 171 Q CA -0.993 54.785 55.803 -0.042 0.000 0.810 171 Q CB 2.980 31.691 28.738 -0.045 0.000 1.374 171 Q HN 0.654 nan 8.270 nan 0.000 0.422 172 L N 2.444 123.640 121.223 -0.045 0.000 2.305 172 L HA 0.479 4.819 4.340 0.000 0.000 0.281 172 L C -1.416 175.413 176.870 -0.068 0.000 1.085 172 L CA -0.612 54.197 54.840 -0.053 0.000 0.813 172 L CB 1.249 43.287 42.059 -0.035 0.000 1.157 172 L HN 0.727 nan 8.230 nan 0.000 0.436 173 L N 5.482 126.646 121.223 -0.099 0.000 2.324 173 L HA 0.464 4.804 4.340 0.000 0.000 0.274 173 L C -0.893 175.901 176.870 -0.126 0.000 1.012 173 L CA -0.051 54.724 54.840 -0.107 0.000 0.859 173 L CB 0.795 42.782 42.059 -0.120 0.000 1.224 173 L HN 0.698 nan 8.230 nan 0.000 0.429 174 D N 3.789 124.138 120.400 -0.086 0.000 2.479 174 D HA 0.171 4.811 4.640 0.000 0.000 0.218 174 D C -0.595 175.663 176.300 -0.070 0.000 1.131 174 D CA -0.073 53.885 54.000 -0.070 0.000 0.916 174 D CB 0.657 41.435 40.800 -0.036 0.000 1.022 174 D HN 0.601 nan 8.370 nan 0.000 0.515 175 T N 2.708 117.208 114.554 -0.089 0.000 2.930 175 T HA 0.153 4.503 4.350 0.000 0.000 0.306 175 T C -0.041 174.611 174.700 -0.080 0.000 1.045 175 T CA -0.126 61.923 62.100 -0.085 0.000 1.134 175 T CB 0.924 69.742 68.868 -0.084 0.000 0.961 175 T HN 0.299 nan 8.240 nan 0.000 0.545 176 D N 0.873 121.203 120.400 -0.117 0.000 2.476 176 D HA 0.458 5.098 4.640 0.000 0.000 0.251 176 D C 0.365 176.489 176.300 -0.295 0.000 1.291 176 D CA -0.228 53.660 54.000 -0.187 0.000 0.939 176 D CB 0.736 41.470 40.800 -0.111 0.000 1.221 176 D HN 0.654 nan 8.370 nan 0.000 0.567 177 G N 1.125 109.598 108.800 -0.545 0.000 2.634 177 G HA2 0.389 4.349 3.960 0.000 0.000 0.255 177 G HA3 0.389 4.349 3.960 0.000 0.000 0.255 177 G C 0.926 175.405 174.900 -0.703 0.000 1.205 177 G CA -0.533 44.158 45.100 -0.681 0.000 0.884 177 G HN 0.469 nan 8.290 nan 0.000 0.549 178 G N -0.573 107.948 108.800 -0.465 0.000 3.263 178 G HA2 0.190 4.150 3.960 0.000 0.000 0.246 178 G HA3 0.190 4.150 3.960 0.000 0.000 0.246 178 G C 0.805 175.560 174.900 -0.241 0.000 0.982 178 G CA -0.380 44.517 45.100 -0.338 0.000 1.897 178 G HN 0.531 nan 8.290 nan 0.000 0.624 179 F N -0.142 119.747 119.950 -0.102 0.000 2.171 179 F HA -0.031 4.496 4.527 0.000 0.000 0.300 179 F C 1.116 176.906 175.800 -0.017 0.000 1.090 179 F CA 0.119 58.099 58.000 -0.033 0.000 1.293 179 F CB 0.307 39.311 39.000 0.007 0.000 1.013 179 F HN 0.002 nan 8.300 nan 0.000 0.486 180 V N -0.050 119.932 119.914 0.113 0.000 2.398 180 V HA 0.216 4.337 4.120 0.000 0.000 0.286 180 V C -0.424 175.657 176.094 -0.023 0.000 1.026 180 V CA -0.898 61.454 62.300 0.087 0.000 0.868 180 V CB 1.133 32.998 31.823 0.070 0.000 0.982 180 V HN 0.014 nan 8.190 nan 0.000 0.443 181 H N 1.518 120.613 119.070 0.041 0.000 2.417 181 H HA 0.329 4.885 4.556 0.000 0.000 0.325 181 H C 1.479 176.814 175.328 0.012 0.000 1.549 181 H CA 0.222 56.285 56.048 0.024 0.000 1.476 181 H CB 0.596 30.371 29.762 0.021 0.000 1.732 181 H HN 0.588 nan 8.280 nan 0.000 0.695 182 S N -0.134 115.657 115.700 0.152 0.000 2.383 182 S HA -0.161 4.309 4.470 0.000 0.000 0.227 182 S C 1.082 175.716 174.600 0.057 0.000 1.026 182 S CA 1.554 59.798 58.200 0.074 0.000 0.981 182 S CB -0.372 62.863 63.200 0.059 0.000 0.818 182 S HN 0.769 nan 8.310 nan 0.000 0.472 183 D N 0.640 121.077 120.400 0.062 0.000 2.363 183 D HA 0.262 4.902 4.640 0.000 0.000 0.226 183 D C 1.173 177.489 176.300 0.026 0.000 1.020 183 D CA 0.610 54.628 54.000 0.029 0.000 0.892 183 D CB -0.801 40.004 40.800 0.009 0.000 0.900 183 D HN 0.385 nan 8.370 nan 0.000 0.531 184 G N -0.874 107.955 108.800 0.049 0.000 2.147 184 G HA2 -0.113 3.847 3.960 0.000 0.000 0.244 184 G HA3 -0.113 3.847 3.960 0.000 0.000 0.244 184 G C 0.291 175.205 174.900 0.023 0.000 1.005 184 G CA 0.016 45.137 45.100 0.035 0.000 0.713 184 G HN 0.847 nan 8.290 nan 0.000 0.515 185 A N -0.138 122.706 122.820 0.040 0.000 2.312 185 A HA 0.815 5.135 4.320 0.000 0.000 0.326 185 A C 0.322 177.958 177.584 0.086 0.000 1.172 185 A CA -0.678 51.360 52.037 0.001 0.000 0.821 185 A CB 0.800 19.775 19.000 -0.042 0.000 1.166 185 A HN 0.692 nan 8.150 nan 0.000 0.493 186 I N 2.179 122.766 120.570 0.028 0.000 2.315 186 I HA 0.198 4.368 4.170 0.000 0.000 0.291 186 I C 0.780 177.006 176.117 0.180 0.000 1.006 186 I CA -0.180 61.199 61.300 0.133 0.000 1.265 186 I CB 1.445 39.501 38.000 0.094 0.000 1.387 186 I HN 0.632 nan 8.210 nan 0.000 0.475 187 S N 5.059 120.894 115.700 0.225 0.000 2.548 187 S HA 0.048 4.518 4.470 0.000 0.000 0.277 187 S C 1.309 176.081 174.600 0.286 0.000 1.315 187 S CA -0.906 57.407 58.200 0.188 0.000 1.050 187 S CB 0.732 63.962 63.200 0.049 0.000 0.918 187 S HN 0.860 nan 8.310 nan 0.000 0.497 188 C N 4.302 123.815 119.300 0.355 0.000 2.460 188 C HA 0.144 4.604 4.460 0.000 0.000 0.291 188 C C 1.610 176.806 174.990 0.343 0.000 1.493 188 C CA 0.010 59.175 59.018 0.245 0.000 1.748 188 C CB -2.233 25.588 27.740 0.136 0.000 1.656 188 C HN 0.936 nan 8.230 nan 0.000 0.576 189 H N 0.365 119.508 119.070 0.122 0.000 2.551 189 H HA 0.151 4.707 4.556 0.000 0.000 0.266 189 H C 1.367 176.764 175.328 0.116 0.000 0.977 189 H CA 1.062 57.179 56.048 0.115 0.000 1.163 189 H CB -0.159 29.671 29.762 0.112 0.000 1.381 189 H HN 0.613 nan 8.280 nan 0.000 0.581 190 D N -0.914 119.617 120.400 0.218 0.000 2.482 190 D HA 0.135 4.775 4.640 0.000 0.000 0.251 190 D C 0.134 176.361 176.300 -0.123 0.000 1.073 190 D CA 0.336 54.387 54.000 0.085 0.000 0.892 190 D CB 1.061 41.942 40.800 0.136 0.000 1.202 190 D HN 0.201 nan 8.370 nan 0.000 0.496 191 M N 1.292 120.841 119.600 -0.084 0.000 2.035 191 M HA 0.178 4.658 4.480 0.000 0.000 0.286 191 M C -0.164 175.998 176.300 -0.229 0.000 0.907 191 M CA -0.640 54.518 55.300 -0.237 0.000 0.935 191 M CB 1.901 34.380 32.600 -0.203 0.000 1.557 191 M HN -0.163 nan 8.290 nan 0.000 0.426 192 F N 0.342 120.241 119.950 -0.084 0.000 2.502 192 F HA 0.042 4.569 4.527 0.000 0.000 0.298 192 F C 1.012 176.626 175.800 -0.311 0.000 1.111 192 F CA 0.632 58.548 58.000 -0.139 0.000 1.445 192 F CB -0.438 38.540 39.000 -0.038 0.000 1.081 192 F HN 0.495 nan 8.300 nan 0.000 0.558 193 D N -1.609 118.577 120.400 -0.357 0.000 2.563 193 D HA 0.060 4.700 4.640 0.000 0.000 0.237 193 D C 0.303 176.402 176.300 -0.335 0.000 1.282 193 D CA -0.899 52.916 54.000 -0.308 0.000 0.816 193 D CB -1.418 39.404 40.800 0.037 0.000 1.066 193 D HN 0.346 nan 8.370 nan 0.000 0.501 194 F N -0.381 119.502 119.950 -0.112 0.000 3.074 194 F HA -0.276 4.251 4.527 0.000 0.000 0.289 194 F C 0.592 176.275 175.800 -0.194 0.000 0.863 194 F CA 0.187 58.112 58.000 -0.126 0.000 1.121 194 F CB -1.314 37.653 39.000 -0.055 0.000 1.169 194 F HN 0.270 nan 8.300 nan 0.000 0.570 195 L N -1.464 119.630 121.223 -0.215 0.000 1.665 195 L HA 0.357 4.697 4.340 0.000 0.000 0.152 195 L C 0.424 176.949 176.870 -0.574 0.000 1.320 195 L CA 0.789 55.409 54.840 -0.366 0.000 1.147 195 L CB 0.048 41.864 42.059 -0.404 0.000 2.398 195 L HN 0.072 nan 8.230 nan 0.000 0.483 196 H N 1.173 119.973 119.070 -0.450 0.000 2.525 196 H HA 0.608 5.164 4.556 0.000 0.000 0.339 196 H C -0.452 174.478 175.328 -0.663 0.000 1.109 196 H CA -0.347 55.396 56.048 -0.508 0.000 1.352 196 H CB 0.776 30.268 29.762 -0.449 0.000 1.461 196 H HN 0.131 nan 8.280 nan 0.000 0.533 197 L N 1.745 122.795 121.223 -0.287 0.000 2.439 197 L HA 0.236 4.576 4.340 0.000 0.000 0.261 197 L C 1.107 178.032 176.870 0.092 0.000 1.153 197 L CA -0.569 54.080 54.840 -0.319 0.000 0.808 197 L CB 0.830 42.453 42.059 -0.726 0.000 1.126 197 L HN 0.761 nan 8.230 nan 0.000 0.460 198 T N -1.694 112.913 114.554 0.089 0.000 2.849 198 T HA 0.287 4.637 4.350 0.000 0.000 0.276 198 T C 1.282 175.883 174.700 -0.164 0.000 0.971 198 T CA -0.155 62.077 62.100 0.219 0.000 0.949 198 T CB 1.277 70.261 68.868 0.193 0.000 1.093 198 T HN 0.662 nan 8.240 nan 0.000 0.545 199 G N 0.311 108.883 108.800 -0.381 0.000 2.529 199 G HA2 -0.101 3.859 3.960 0.000 0.000 0.219 199 G HA3 -0.101 3.859 3.960 0.000 0.000 0.219 199 G C 1.630 176.471 174.900 -0.097 0.000 1.177 199 G CA 0.968 45.790 45.100 -0.464 0.000 0.773 199 G HN 1.096 nan 8.290 nan 0.000 0.573 200 G N 0.896 109.703 108.800 0.012 0.000 2.529 200 G HA2 -0.047 3.913 3.960 0.000 0.000 0.219 200 G HA3 -0.047 3.913 3.960 0.000 0.000 0.219 200 G C 1.843 176.827 174.900 0.139 0.000 1.177 200 G CA 1.577 46.730 45.100 0.088 0.000 0.773 200 G HN 0.713 nan 8.290 nan 0.000 0.573 201 G N -0.096 108.778 108.800 0.125 0.000 2.491 201 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 201 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 201 G C 1.656 176.683 174.900 0.213 0.000 1.180 201 G CA 1.082 46.286 45.100 0.174 0.000 0.774 201 G HN 0.481 nan 8.290 nan 0.000 0.562 202 Y N 1.226 121.602 120.300 0.127 0.000 2.256 202 Y HA -0.036 4.514 4.550 0.000 0.000 0.288 202 Y C 3.122 179.146 175.900 0.205 0.000 1.155 202 Y CA 0.879 59.097 58.100 0.197 0.000 1.203 202 Y CB -0.013 38.522 38.460 0.124 0.000 0.980 202 Y HN 0.290 nan 8.280 nan 0.000 0.530 203 A N -0.053 122.934 122.820 0.278 0.000 2.014 203 A HA -0.152 4.168 4.320 0.000 0.000 0.218 203 A C 2.081 179.763 177.584 0.162 0.000 1.163 203 A CA 1.260 53.416 52.037 0.198 0.000 0.652 203 A CB -0.349 18.728 19.000 0.128 0.000 0.808 203 A HN 0.379 nan 8.150 nan 0.000 0.449 204 K N -0.579 119.921 120.400 0.166 0.000 2.148 204 K HA -0.052 4.268 4.320 0.000 0.000 0.204 204 K C 1.360 178.014 176.600 0.089 0.000 1.050 204 K CA 1.021 57.357 56.287 0.083 0.000 0.942 204 K CB -0.142 32.356 32.500 -0.004 0.000 0.724 204 K HN 0.369 nan 8.250 nan 0.000 0.446 205 I N 0.292 120.983 120.570 0.202 0.000 2.585 205 I HA -0.147 4.023 4.170 0.000 0.000 0.254 205 I C 2.180 178.433 176.117 0.228 0.000 1.129 205 I CA 0.672 62.089 61.300 0.194 0.000 1.455 205 I CB -0.954 37.220 38.000 0.290 0.000 1.111 205 I HN 0.133 nan 8.210 nan 0.000 0.433 206 C N 0.486 119.977 119.300 0.319 0.000 2.500 206 C HA -0.050 4.410 4.460 0.000 0.000 0.279 206 C C 2.776 177.942 174.990 0.293 0.000 1.288 206 C CA 0.143 59.414 59.018 0.422 0.000 1.710 206 C CB -0.479 27.556 27.740 0.491 0.000 2.052 206 C HN 0.440 nan 8.230 nan 0.000 0.488 207 K N 1.115 121.615 120.400 0.166 0.000 2.030 207 K HA -0.224 4.096 4.320 0.000 0.000 0.222 207 K C -0.488 176.186 176.600 0.122 0.000 1.056 207 K CA 2.566 58.911 56.287 0.098 0.000 0.957 207 K CB -1.523 31.011 32.500 0.056 0.000 0.727 207 K HN 0.340 nan 8.250 nan 0.000 0.452 208 P HA -0.168 nan 4.420 nan 0.000 0.216 208 P C 1.752 179.102 177.300 0.084 0.000 1.153 208 P CA 1.033 64.170 63.100 0.061 0.000 0.848 208 P CB -0.128 31.584 31.700 0.019 0.000 0.787 209 L N -0.131 121.172 121.223 0.133 0.000 2.012 209 L HA -0.186 4.154 4.340 0.000 0.000 0.210 209 L C 2.837 179.843 176.870 0.226 0.000 1.073 209 L CA 1.908 56.839 54.840 0.152 0.000 0.748 209 L CB -1.724 40.464 42.059 0.215 0.000 0.891 209 L HN 0.061 nan 8.230 nan 0.000 0.431 210 H N -0.105 119.102 119.070 0.228 0.000 2.290 210 H HA -0.237 4.319 4.556 0.000 0.000 0.298 210 H C 2.066 177.417 175.328 0.038 0.000 1.087 210 H CA 2.061 58.184 56.048 0.126 0.000 1.291 210 H CB -0.049 29.621 29.762 -0.152 0.000 1.369 210 H HN 0.664 nan 8.280 nan 0.000 0.492 211 E N 0.288 120.516 120.200 0.047 0.000 2.160 211 E HA -0.163 4.187 4.350 0.000 0.000 0.195 211 E C 2.371 178.923 176.600 -0.080 0.000 0.991 211 E CA 1.023 57.402 56.400 -0.034 0.000 0.810 211 E CB -0.153 29.578 29.700 0.051 0.000 0.742 211 E HN 0.395 nan 8.360 nan 0.000 0.466 212 L N 1.055 122.250 121.223 -0.046 0.000 2.023 212 L HA -0.058 4.282 4.340 0.000 0.000 0.205 212 L C 2.242 179.062 176.870 -0.083 0.000 1.073 212 L CA 1.514 56.320 54.840 -0.056 0.000 0.745 212 L CB -0.509 41.524 42.059 -0.044 0.000 0.900 212 L HN 0.208 nan 8.230 nan 0.000 0.435 213 I N -0.776 119.745 120.570 -0.082 0.000 2.118 213 I HA -0.386 3.784 4.170 0.000 0.000 0.241 213 I C 2.567 178.609 176.117 -0.126 0.000 1.070 213 I CA 1.826 63.073 61.300 -0.088 0.000 1.327 213 I CB -0.469 37.516 38.000 -0.025 0.000 1.034 213 I HN 0.296 nan 8.210 nan 0.000 0.405 214 M N -0.342 119.123 119.600 -0.226 0.000 2.143 214 M HA -0.326 4.154 4.480 0.000 0.000 0.258 214 M C 2.371 178.598 176.300 -0.122 0.000 1.071 214 M CA 1.975 57.145 55.300 -0.215 0.000 1.088 214 M CB -0.974 31.430 32.600 -0.327 0.000 1.360 214 M HN 0.363 nan 8.290 nan 0.000 0.404 215 Q N 0.166 119.903 119.800 -0.104 0.000 1.975 215 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 215 Q C 2.074 178.037 176.000 -0.062 0.000 0.990 215 Q CA 1.342 57.103 55.803 -0.070 0.000 0.845 215 Q CB -0.119 28.584 28.738 -0.060 0.000 0.913 215 Q HN 0.310 nan 8.270 nan 0.000 0.420 216 L N 0.356 121.540 121.223 -0.065 0.000 2.081 216 L HA -0.220 4.120 4.340 0.000 0.000 0.212 216 L C 2.163 179.001 176.870 -0.054 0.000 1.080 216 L CA 1.630 56.435 54.840 -0.058 0.000 0.754 216 L CB -1.080 40.940 42.059 -0.065 0.000 0.893 216 L HN 0.361 nan 8.230 nan 0.000 0.433 217 L N -0.242 120.945 121.223 -0.059 0.000 2.044 217 L HA -0.144 4.196 4.340 0.000 0.000 0.205 217 L C 2.769 179.611 176.870 -0.045 0.000 1.075 217 L CA 1.401 56.211 54.840 -0.050 0.000 0.747 217 L CB -0.755 41.273 42.059 -0.051 0.000 0.903 217 L HN 0.324 nan 8.230 nan 0.000 0.435 218 E N 0.487 120.659 120.200 -0.048 0.000 2.463 218 E HA -0.157 4.193 4.350 0.000 0.000 0.201 218 E C 1.931 178.511 176.600 -0.034 0.000 1.045 218 E CA 1.244 57.621 56.400 -0.039 0.000 0.872 218 E CB -1.060 28.616 29.700 -0.040 0.000 0.797 218 E HN 0.675 nan 8.360 nan 0.000 0.538 219 E N 0.055 120.234 120.200 -0.036 0.000 2.028 219 E HA 0.051 4.401 4.350 0.000 0.000 0.191 219 E C 1.341 177.925 176.600 -0.028 0.000 0.988 219 E CA 1.337 57.719 56.400 -0.031 0.000 0.799 219 E CB -0.179 29.501 29.700 -0.033 0.000 0.755 219 E HN 0.513 nan 8.360 nan 0.000 0.447 220 T N 0.171 114.707 114.554 -0.029 0.000 3.071 220 T HA 0.498 4.848 4.350 0.000 0.000 0.311 220 T C -2.512 172.171 174.700 -0.028 0.000 1.042 220 T CA -0.447 61.638 62.100 -0.026 0.000 1.028 220 T CB 2.233 71.087 68.868 -0.023 0.000 1.068 220 T HN 0.208 nan 8.240 nan 0.000 0.451 221 P HA 0.328 nan 4.420 nan 0.000 0.291 221 P C -0.130 177.153 177.300 -0.028 0.000 1.388 221 P CA -0.088 62.993 63.100 -0.031 0.000 1.061 221 P CB 0.770 32.451 31.700 -0.031 0.000 1.534 222 E N 1.200 121.386 120.200 -0.023 0.000 1.998 222 E HA 0.400 4.750 4.350 0.000 0.000 0.257 222 E C 0.087 176.676 176.600 -0.019 0.000 1.038 222 E CA -0.031 56.357 56.400 -0.020 0.000 0.869 222 E CB 0.348 30.038 29.700 -0.016 0.000 1.135 222 E HN 0.277 nan 8.360 nan 0.000 0.430 223 E N 0.000 120.188 120.200 -0.021 0.000 2.725 223 E HA 0.000 4.350 4.350 0.000 0.000 0.291 223 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 223 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440