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_N 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 0.000 174.599 174.600 -0.002 0.000 1.055 6 S CA 0.000 58.201 58.200 0.002 0.000 1.107 6 S CB 0.000 63.202 63.200 0.003 0.000 0.593 7 N N 5.486 124.186 118.700 0.000 0.000 2.416 7 N HA 0.155 4.895 4.740 0.000 0.000 0.265 7 N C -1.143 174.361 175.510 -0.009 0.000 1.195 7 N CA -1.632 51.415 53.050 -0.004 0.000 0.943 7 N CB 0.882 39.370 38.487 0.001 0.000 1.115 7 N HN 0.287 nan 8.380 nan 0.000 0.481 8 P HA -0.192 nan 4.420 nan 0.000 0.216 8 P C 0.868 178.142 177.300 -0.043 0.000 1.150 8 P CA 1.125 64.202 63.100 -0.039 0.000 0.843 8 P CB 0.034 31.703 31.700 -0.052 0.000 0.787 9 A N -0.138 122.662 122.820 -0.033 0.000 2.178 9 A HA 0.112 4.432 4.320 0.000 0.000 0.218 9 A C 2.079 179.659 177.584 -0.006 0.000 1.157 9 A CA 1.551 53.569 52.037 -0.031 0.000 0.689 9 A CB -0.972 18.015 19.000 -0.022 0.000 0.787 9 A HN 0.279 nan 8.150 nan 0.000 0.465 10 A N -0.923 121.901 122.820 0.006 0.000 2.538 10 A HA 0.541 4.861 4.320 0.000 0.000 0.269 10 A C 0.281 177.888 177.584 0.039 0.000 1.231 10 A CA -0.310 51.744 52.037 0.027 0.000 0.948 10 A CB -0.015 19.000 19.000 0.025 0.000 1.110 10 A HN 0.323 nan 8.150 nan 0.000 0.529 11 I N 2.766 123.355 120.570 0.033 0.000 2.304 11 I HA 0.254 4.425 4.170 0.000 0.000 0.291 11 I C -2.200 173.983 176.117 0.109 0.000 1.018 11 I CA -2.332 59.002 61.300 0.056 0.000 1.260 11 I CB 1.588 39.607 38.000 0.032 0.000 1.390 11 I HN 0.079 nan 8.210 nan 0.000 0.475 12 P HA -0.036 nan 4.420 nan 0.000 0.267 12 P C -0.762 176.782 177.300 0.406 0.000 1.200 12 P CA 0.448 63.718 63.100 0.282 0.000 0.772 12 P CB 0.532 32.378 31.700 0.243 0.000 0.855 13 H N 0.459 119.715 119.070 0.310 0.000 3.174 13 H HA 0.395 4.951 4.556 0.000 0.000 0.307 13 H C -1.657 173.496 175.328 -0.292 0.000 1.116 13 H CA -0.617 55.457 56.048 0.043 0.000 1.489 13 H CB 1.037 30.774 29.762 -0.041 0.000 2.104 13 H HN 0.492 nan 8.280 nan 0.000 0.414 14 A N 3.514 125.581 122.820 -1.255 0.000 2.401 14 A HA 0.609 4.929 4.320 0.000 0.000 0.259 14 A C 0.399 177.114 177.584 -1.447 0.000 1.103 14 A CA 0.094 51.114 52.037 -1.694 0.000 0.789 14 A CB 0.158 17.972 19.000 -1.976 0.000 1.035 14 A HN 0.786 nan 8.150 nan 0.000 0.491 15 A N 3.016 124.824 122.820 -1.686 0.000 2.438 15 A HA 0.393 4.713 4.320 0.000 0.000 0.280 15 A C 0.313 177.381 177.584 -0.861 0.000 1.160 15 A CA -0.155 51.121 52.037 -1.268 0.000 0.821 15 A CB -0.367 17.560 19.000 -1.789 0.000 1.101 15 A HN 0.858 nan 8.150 nan 0.000 0.515 16 E N 1.698 121.596 120.200 -0.503 0.000 2.344 16 E HA 0.163 4.513 4.350 0.000 0.000 0.270 16 E C -0.246 176.226 176.600 -0.214 0.000 1.021 16 E CA 0.018 56.241 56.400 -0.294 0.000 0.887 16 E CB 0.566 30.159 29.700 -0.179 0.000 0.997 16 E HN 0.755 nan 8.360 nan 0.000 0.429 17 D N 3.449 123.764 120.400 -0.142 0.000 2.343 17 D HA 0.037 4.677 4.640 0.000 0.000 0.255 17 D C 0.475 176.738 176.300 -0.061 0.000 1.187 17 D CA -0.192 53.758 54.000 -0.083 0.000 0.875 17 D CB 0.541 41.321 40.800 -0.033 0.000 1.136 17 D HN 0.469 nan 8.370 nan 0.000 0.469 18 I N -0.463 120.075 120.570 -0.053 0.000 4.018 18 I HA 0.172 4.342 4.170 0.000 0.000 0.337 18 I C 1.512 177.615 176.117 -0.024 0.000 1.327 18 I CA -0.255 61.023 61.300 -0.037 0.000 1.100 18 I CB -0.009 37.971 38.000 -0.034 0.000 1.025 18 I HN 0.339 nan 8.210 nan 0.000 0.396 19 Q N 1.641 121.428 119.800 -0.022 0.000 2.259 19 Q HA 0.283 4.623 4.340 0.000 0.000 0.201 19 Q C 1.763 177.755 176.000 -0.012 0.000 0.938 19 Q CA 1.123 56.917 55.803 -0.014 0.000 0.872 19 Q CB 0.493 29.225 28.738 -0.010 0.000 0.971 19 Q HN 0.730 nan 8.270 nan 0.000 0.494 20 G N 1.187 109.979 108.800 -0.013 0.000 2.380 20 G HA2 -0.206 3.754 3.960 0.000 0.000 0.197 20 G HA3 -0.206 3.754 3.960 0.000 0.000 0.197 20 G C 0.360 175.254 174.900 -0.010 0.000 1.001 20 G CA 0.322 45.415 45.100 -0.012 0.000 0.668 20 G HN 0.444 nan 8.290 nan 0.000 0.483 21 D N 1.082 121.476 120.400 -0.010 0.000 2.339 21 D HA 0.268 4.908 4.640 0.000 0.000 0.217 21 D C 0.764 177.058 176.300 -0.010 0.000 1.050 21 D CA 0.392 54.385 54.000 -0.011 0.000 0.856 21 D CB -0.173 40.619 40.800 -0.013 0.000 0.922 21 D HN 0.185 nan 8.370 nan 0.000 0.518 22 D N 0.521 120.919 120.400 -0.002 0.000 2.704 22 D HA -0.234 4.406 4.640 0.000 0.000 0.232 22 D C 0.798 177.103 176.300 0.008 0.000 1.183 22 D CA 0.324 54.329 54.000 0.008 0.000 0.647 22 D CB -0.571 40.230 40.800 0.002 0.000 1.013 22 D HN 0.357 nan 8.370 nan 0.000 0.415 23 R N -1.003 119.508 120.500 0.019 0.000 2.140 23 R HA -0.024 4.317 4.340 0.000 0.000 0.213 23 R C 1.964 178.267 176.300 0.005 0.000 1.059 23 R CA 0.962 57.059 56.100 -0.004 0.000 1.000 23 R CB -0.076 30.224 30.300 0.000 0.000 0.910 23 R HN 0.471 nan 8.270 nan 0.000 0.455 24 W N 0.961 122.191 121.300 -0.116 0.000 2.379 24 W HA -0.143 4.517 4.660 0.000 0.000 0.307 24 W C 1.910 178.361 176.519 -0.114 0.000 1.200 24 W CA 1.184 58.449 57.345 -0.134 0.000 1.297 24 W CB -0.008 29.338 29.460 -0.190 0.000 1.140 24 W HN -0.099 nan 8.180 nan 0.000 0.507 25 M N 0.061 119.701 119.600 0.066 0.000 2.159 25 M HA -0.195 4.286 4.480 0.000 0.000 0.263 25 M C 2.162 178.367 176.300 -0.157 0.000 1.063 25 M CA 1.615 56.887 55.300 -0.046 0.000 1.110 25 M CB -1.277 31.375 32.600 0.085 0.000 1.374 25 M HN -0.037 nan 8.290 nan 0.000 0.411 26 S N 0.353 115.965 115.700 -0.147 0.000 2.359 26 S HA -0.207 4.263 4.470 0.000 0.000 0.224 26 S C 1.792 176.198 174.600 -0.322 0.000 1.035 26 S CA 1.383 59.473 58.200 -0.183 0.000 1.018 26 S CB -0.141 62.976 63.200 -0.137 0.000 0.876 26 S HN 0.527 nan 8.310 nan 0.000 0.448 27 Q N -0.633 118.909 119.800 -0.430 0.000 2.079 27 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 27 Q C 2.081 177.475 176.000 -1.010 0.000 0.974 27 Q CA 1.634 57.007 55.803 -0.717 0.000 0.840 27 Q CB -0.250 28.100 28.738 -0.647 0.000 0.898 27 Q HN 0.688 nan 8.270 nan 0.000 0.430 28 H N 1.089 119.661 119.070 -0.829 0.000 2.319 28 H HA -0.106 4.450 4.556 0.000 0.000 0.299 28 H C 1.667 176.742 175.328 -0.422 0.000 1.092 28 H CA 1.941 57.622 56.048 -0.612 0.000 1.302 28 H CB 0.011 29.439 29.762 -0.557 0.000 1.373 28 H HN 0.177 nan 8.280 nan 0.000 0.497 29 N N 0.595 119.028 118.700 -0.444 0.000 2.069 29 N HA -0.157 4.584 4.740 0.000 0.000 0.191 29 N C 2.089 177.369 175.510 -0.383 0.000 1.031 29 N CA 1.127 53.953 53.050 -0.374 0.000 0.852 29 N CB -0.434 37.939 38.487 -0.190 0.000 1.018 29 N HN 0.384 nan 8.380 nan 0.000 0.423 30 R N 0.080 120.324 120.500 -0.427 0.000 2.119 30 R HA -0.130 4.210 4.340 0.000 0.000 0.246 30 R C 2.190 178.321 176.300 -0.282 0.000 1.146 30 R CA 1.403 57.285 56.100 -0.363 0.000 0.962 30 R CB -0.343 29.684 30.300 -0.456 0.000 0.863 30 R HN 0.303 nan 8.270 nan 0.000 0.442 31 F N -0.680 119.014 119.950 -0.427 0.000 2.146 31 F HA -0.192 4.336 4.527 0.000 0.000 0.298 31 F C 2.455 177.915 175.800 -0.566 0.000 1.096 31 F CA 0.406 57.989 58.000 -0.696 0.000 1.275 31 F CB -0.255 38.025 39.000 -1.200 0.000 1.008 31 F HN -0.143 nan 8.300 nan 0.000 0.480 32 V N 0.893 120.590 119.914 -0.361 0.000 2.343 32 V HA -0.310 3.810 4.120 0.000 0.000 0.247 32 V C 2.303 178.322 176.094 -0.126 0.000 1.051 32 V CA 1.653 63.793 62.300 -0.267 0.000 1.036 32 V CB -0.613 31.010 31.823 -0.333 0.000 0.654 32 V HN 0.384 nan 8.190 nan 0.000 0.451 33 L N -0.125 121.022 121.223 -0.128 0.000 2.012 33 L HA -0.246 4.094 4.340 0.000 0.000 0.210 33 L C 2.367 179.238 176.870 0.001 0.000 1.073 33 L CA 2.242 57.046 54.840 -0.060 0.000 0.748 33 L CB -0.575 41.440 42.059 -0.074 0.000 0.891 33 L HN 0.341 nan 8.230 nan 0.000 0.431 34 D N -0.532 119.890 120.400 0.036 0.000 2.182 34 D HA -0.211 4.429 4.640 0.000 0.000 0.201 34 D C 2.201 178.605 176.300 0.175 0.000 0.986 34 D CA 1.248 55.336 54.000 0.145 0.000 0.847 34 D CB -0.206 40.771 40.800 0.296 0.000 0.942 34 D HN 0.452 nan 8.370 nan 0.000 0.467 35 C N 0.370 119.755 119.300 0.142 0.000 2.448 35 C HA -0.014 4.446 4.460 0.000 0.000 0.280 35 C C 2.415 177.455 174.990 0.084 0.000 1.398 35 C CA 0.444 59.554 59.018 0.153 0.000 1.774 35 C CB -0.625 27.183 27.740 0.113 0.000 1.888 35 C HN 0.342 nan 8.230 nan 0.000 0.519 36 K N 0.811 121.241 120.400 0.050 0.000 2.167 36 K HA -0.079 4.241 4.320 0.000 0.000 0.203 36 K C 0.604 177.226 176.600 0.036 0.000 1.052 36 K CA 2.195 58.500 56.287 0.031 0.000 0.956 36 K CB 0.000 32.506 32.500 0.010 0.000 0.735 36 K HN 0.585 nan 8.250 nan 0.000 0.451 37 D N -0.990 119.438 120.400 0.047 0.000 2.516 37 D HA 0.107 4.747 4.640 0.000 0.000 0.241 37 D C -0.231 176.101 176.300 0.053 0.000 1.246 37 D CA -0.446 53.579 54.000 0.042 0.000 0.808 37 D CB 0.285 41.103 40.800 0.030 0.000 1.147 37 D HN -0.061 nan 8.370 nan 0.000 0.527 38 K N 1.090 121.535 120.400 0.075 0.000 2.179 38 K HA 0.407 4.727 4.320 0.000 0.000 0.238 38 K C 0.290 176.929 176.600 0.065 0.000 1.033 38 K CA -0.348 55.987 56.287 0.080 0.000 0.926 38 K CB 0.944 33.513 32.500 0.115 0.000 1.151 38 K HN 0.259 nan 8.250 nan 0.000 0.492 39 E N 0.833 121.066 120.200 0.055 0.000 2.829 39 E HA 0.228 4.579 4.350 0.000 0.000 0.350 39 E C -2.677 173.939 176.600 0.026 0.000 1.119 39 E CA -1.437 54.983 56.400 0.033 0.000 0.764 39 E CB 0.836 30.543 29.700 0.012 0.000 1.576 39 E HN 0.267 nan 8.360 nan 0.000 0.379 40 P HA 0.366 nan 4.420 nan 0.000 0.281 40 P C -0.151 177.169 177.300 0.033 0.000 1.264 40 P CA -0.314 62.820 63.100 0.056 0.000 0.824 40 P CB 1.529 33.252 31.700 0.038 0.000 1.092 41 D N -0.847 119.592 120.400 0.065 0.000 2.216 41 D HA 0.061 4.701 4.640 0.000 0.000 0.208 41 D C 0.321 176.631 176.300 0.017 0.000 0.960 41 D CA 1.116 55.141 54.000 0.042 0.000 0.861 41 D CB 0.302 41.153 40.800 0.084 0.000 0.985 41 D HN 0.078 nan 8.370 nan 0.000 0.493 42 V N 1.369 121.303 119.914 0.033 0.000 2.735 42 V HA 0.429 4.550 4.120 0.000 0.000 0.310 42 V C -0.485 175.597 176.094 -0.021 0.000 1.061 42 V CA -0.820 61.472 62.300 -0.012 0.000 0.913 42 V CB 3.199 35.041 31.823 0.031 0.000 1.005 42 V HN -0.018 nan 8.190 nan 0.000 0.428 43 L N 3.913 125.060 121.223 -0.126 0.000 2.439 43 L HA 0.606 4.946 4.340 0.000 0.000 0.270 43 L C -1.776 174.987 176.870 -0.178 0.000 0.972 43 L CA -0.308 54.434 54.840 -0.163 0.000 0.836 43 L CB 1.801 43.722 42.059 -0.231 0.000 1.255 43 L HN 0.565 nan 8.230 nan 0.000 0.404 44 F N 4.448 124.295 119.950 -0.171 0.000 2.404 44 F HA 0.463 4.990 4.527 0.000 0.000 0.354 44 F C 0.397 176.160 175.800 -0.063 0.000 1.122 44 F CA -0.550 57.414 58.000 -0.060 0.000 1.080 44 F CB 1.688 40.713 39.000 0.043 0.000 1.131 44 F HN 0.114 nan 8.300 nan 0.000 0.471 45 V N 0.979 120.982 119.914 0.148 0.000 2.815 45 V HA 1.079 5.199 4.120 0.000 0.000 0.314 45 V C 0.085 176.316 176.094 0.228 0.000 1.064 45 V CA -0.436 61.967 62.300 0.171 0.000 0.952 45 V CB 0.996 32.912 31.823 0.155 0.000 1.020 45 V HN 1.039 nan 8.190 nan 0.000 0.439 46 G N 2.965 111.898 108.800 0.222 0.000 2.334 46 G HA2 0.285 4.245 3.960 0.000 0.000 0.249 46 G HA3 0.285 4.245 3.960 0.000 0.000 0.249 46 G C -1.314 173.698 174.900 0.186 0.000 1.327 46 G CA 0.068 45.300 45.100 0.221 0.000 0.979 46 G HN 1.115 nan 8.290 nan 0.000 0.471 47 D N -0.716 119.753 120.400 0.117 0.000 2.530 47 D HA 0.509 5.149 4.640 0.000 0.000 0.282 47 D C 2.127 178.459 176.300 0.054 0.000 1.204 47 D CA 0.906 54.956 54.000 0.083 0.000 1.093 47 D CB -0.157 40.651 40.800 0.013 0.000 1.154 47 D HN 0.818 nan 8.370 nan 0.000 0.593 48 S N -0.614 115.118 115.700 0.053 0.000 2.389 48 S HA -0.284 4.186 4.470 0.000 0.000 0.231 48 S C 1.960 176.597 174.600 0.062 0.000 1.052 48 S CA 1.547 59.800 58.200 0.088 0.000 1.053 48 S CB -0.692 62.623 63.200 0.192 0.000 0.886 48 S HN 0.455 nan 8.310 nan 0.000 0.456 49 M N 1.251 120.763 119.600 -0.146 0.000 2.149 49 M HA -0.001 4.479 4.480 0.000 0.000 0.261 49 M C 2.322 178.665 176.300 0.071 0.000 1.064 49 M CA 1.002 56.114 55.300 -0.313 0.000 1.102 49 M CB -1.793 29.912 32.600 -1.492 0.000 1.369 49 M HN 0.270 nan 8.290 nan 0.000 0.408 50 V N 0.349 120.323 119.914 0.101 0.000 2.283 50 V HA -0.254 3.866 4.120 0.000 0.000 0.243 50 V C 2.589 178.734 176.094 0.084 0.000 1.039 50 V CA 2.024 64.484 62.300 0.267 0.000 1.016 50 V CB -0.832 31.161 31.823 0.282 0.000 0.650 50 V HN 0.527 nan 8.190 nan 0.000 0.449 51 Q N -0.672 119.161 119.800 0.056 0.000 2.084 51 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 51 Q C 2.263 178.208 176.000 -0.093 0.000 0.978 51 Q CA 1.589 57.379 55.803 -0.022 0.000 0.844 51 Q CB -0.104 28.660 28.738 0.043 0.000 0.898 51 Q HN 0.458 nan 8.270 nan 0.000 0.426 52 L N 0.473 121.709 121.223 0.022 0.000 2.201 52 L HA -0.125 4.216 4.340 0.000 0.000 0.212 52 L C 2.346 179.155 176.870 -0.101 0.000 1.105 52 L CA 1.151 56.015 54.840 0.041 0.000 0.775 52 L CB -0.642 41.602 42.059 0.308 0.000 0.913 52 L HN 0.554 nan 8.230 nan 0.000 0.440 53 M N -0.522 118.923 119.600 -0.258 0.000 2.149 53 M HA -0.322 4.159 4.480 0.000 0.000 0.261 53 M C 2.164 178.286 176.300 -0.295 0.000 1.064 53 M CA 1.788 56.744 55.300 -0.574 0.000 1.102 53 M CB -0.076 32.384 32.600 -0.233 0.000 1.369 53 M HN 0.262 nan 8.290 nan 0.000 0.408 54 Q N -0.242 119.196 119.800 -0.603 0.000 2.181 54 Q HA -0.243 4.097 4.340 0.000 0.000 0.205 54 Q C 1.758 177.474 176.000 -0.474 0.000 0.980 54 Q CA 1.507 56.719 55.803 -0.985 0.000 0.862 54 Q CB 0.102 28.200 28.738 -1.066 0.000 0.905 54 Q HN 0.452 nan 8.270 nan 0.000 0.429 55 Q N -0.902 118.663 119.800 -0.392 0.000 2.435 55 Q HA 0.003 4.343 4.340 0.000 0.000 0.207 55 Q C -0.496 175.253 176.000 -0.419 0.000 0.956 55 Q CA 0.723 56.272 55.803 -0.424 0.000 0.917 55 Q CB 0.228 28.633 28.738 -0.556 0.000 0.997 55 Q HN 0.406 nan 8.270 nan 0.000 0.497 56 Y N -0.086 120.165 120.300 -0.083 0.000 2.387 56 Y HA 0.137 4.687 4.550 0.000 0.000 0.330 56 Y C 1.557 177.489 175.900 0.052 0.000 1.133 56 Y CA -0.765 57.329 58.100 -0.009 0.000 1.152 56 Y CB 1.052 39.513 38.460 0.002 0.000 1.215 56 Y HN -0.092 nan 8.280 nan 0.000 0.466 57 E N 1.513 121.846 120.200 0.223 0.000 2.187 57 E HA -0.242 4.108 4.350 0.000 0.000 0.199 57 E C 1.943 178.626 176.600 0.139 0.000 1.004 57 E CA 1.611 58.096 56.400 0.142 0.000 0.813 57 E CB -0.136 29.624 29.700 0.100 0.000 0.736 57 E HN 0.816 nan 8.360 nan 0.000 0.468 58 I N -0.828 119.841 120.570 0.165 0.000 2.830 58 I HA -0.142 4.028 4.170 0.000 0.000 0.263 58 I C 2.162 178.357 176.117 0.129 0.000 1.230 58 I CA 0.793 62.154 61.300 0.102 0.000 1.480 58 I CB -0.140 37.922 38.000 0.104 0.000 1.095 58 I HN 0.124 nan 8.210 nan 0.000 0.455 59 W N 3.384 124.720 121.300 0.060 0.000 2.407 59 W HA -0.191 4.469 4.660 0.000 0.000 0.305 59 W C 2.329 178.879 176.519 0.051 0.000 1.196 59 W CA 1.901 59.311 57.345 0.107 0.000 1.311 59 W CB -0.263 29.217 29.460 0.032 0.000 1.135 59 W HN 0.290 nan 8.180 nan 0.000 0.514 60 R N 0.475 121.127 120.500 0.254 0.000 2.307 60 R HA 0.007 4.347 4.340 0.000 0.000 0.199 60 R C 1.719 178.004 176.300 -0.026 0.000 1.000 60 R CA 1.470 57.641 56.100 0.119 0.000 1.023 60 R CB -0.657 29.736 30.300 0.156 0.000 0.908 60 R HN 0.170 nan 8.270 nan 0.000 0.473 61 E N -0.380 119.779 120.200 -0.068 0.000 2.276 61 E HA 0.020 4.370 4.350 0.000 0.000 0.193 61 E C 0.796 177.238 176.600 -0.264 0.000 0.983 61 E CA 0.274 56.594 56.400 -0.133 0.000 0.861 61 E CB 0.349 29.986 29.700 -0.104 0.000 0.817 61 E HN 0.290 nan 8.360 nan 0.000 0.485 62 L N -1.426 119.555 121.223 -0.404 0.000 2.586 62 L HA 0.182 4.522 4.340 0.000 0.000 0.204 62 L C 1.143 177.624 176.870 -0.648 0.000 1.053 62 L CA 0.977 55.404 54.840 -0.688 0.000 0.856 62 L CB -0.033 41.372 42.059 -1.090 0.000 1.192 62 L HN 0.073 nan 8.230 nan 0.000 0.484 63 F N -1.977 117.708 119.950 -0.442 0.000 2.622 63 F HA 0.221 4.748 4.527 0.000 0.000 0.288 63 F C 2.505 177.972 175.800 -0.555 0.000 1.120 63 F CA 0.451 58.109 58.000 -0.570 0.000 1.423 63 F CB -0.772 37.544 39.000 -1.140 0.000 1.127 63 F HN -0.156 nan 8.300 nan 0.000 0.588 64 S N 0.971 116.438 115.700 -0.388 0.000 2.365 64 S HA -0.140 4.330 4.470 0.000 0.000 0.225 64 S C -0.652 173.829 174.600 -0.198 0.000 1.039 64 S CA 1.813 59.908 58.200 -0.175 0.000 1.033 64 S CB -1.065 62.111 63.200 -0.039 0.000 0.887 64 S HN 0.159 nan 8.310 nan 0.000 0.447 65 P HA 0.125 nan 4.420 nan 0.000 0.245 65 P C 0.494 177.556 177.300 -0.396 0.000 1.212 65 P CA 0.373 63.289 63.100 -0.305 0.000 0.774 65 P CB 0.104 31.699 31.700 -0.174 0.000 0.999 66 L N -1.977 119.105 121.223 -0.234 0.000 2.592 66 L HA 0.146 4.486 4.340 0.000 0.000 0.227 66 L C -0.173 176.716 176.870 0.033 0.000 1.127 66 L CA 0.217 55.017 54.840 -0.065 0.000 0.884 66 L CB -1.907 40.183 42.059 0.052 0.000 1.065 66 L HN 0.139 nan 8.230 nan 0.000 0.457 67 H N -1.599 117.495 119.070 0.040 0.000 2.935 67 H HA -0.004 4.552 4.556 0.000 0.000 0.341 67 H C 0.200 175.568 175.328 0.066 0.000 1.161 67 H CA 0.425 56.505 56.048 0.052 0.000 1.135 67 H CB -1.526 28.258 29.762 0.038 0.000 1.605 67 H HN 0.342 nan 8.280 nan 0.000 0.409 68 A N 2.221 125.128 122.820 0.144 0.000 2.350 68 A HA 0.771 5.092 4.320 0.000 0.000 0.324 68 A C -0.170 177.552 177.584 0.229 0.000 1.118 68 A CA -0.770 51.370 52.037 0.172 0.000 0.783 68 A CB 1.362 20.431 19.000 0.115 0.000 1.236 68 A HN 0.320 nan 8.150 nan 0.000 0.457 69 L N 1.920 123.226 121.223 0.138 0.000 2.334 69 L HA 0.473 4.813 4.340 0.000 0.000 0.273 69 L C -0.375 176.485 176.870 -0.017 0.000 1.013 69 L CA -0.870 53.973 54.840 0.005 0.000 0.816 69 L CB 1.882 43.751 42.059 -0.316 0.000 1.278 69 L HN 0.785 nan 8.230 nan 0.000 0.431 70 N N 2.554 121.231 118.700 -0.038 0.000 2.524 70 N HA 0.294 5.034 4.740 0.000 0.000 0.261 70 N C -0.878 174.584 175.510 -0.080 0.000 0.998 70 N CA -0.309 52.697 53.050 -0.074 0.000 0.915 70 N CB 0.819 39.113 38.487 -0.321 0.000 1.187 70 N HN 0.470 nan 8.380 nan 0.000 0.507 71 F N 1.234 120.914 119.950 -0.450 0.000 2.983 71 F HA 0.312 4.839 4.527 0.000 0.000 0.307 71 F C 1.527 177.024 175.800 -0.504 0.000 1.218 71 F CA -0.952 56.340 58.000 -1.180 0.000 1.323 71 F CB 0.895 39.355 39.000 -0.900 0.000 0.989 71 F HN 0.387 nan 8.300 nan 0.000 0.509 72 G N 1.616 110.438 108.800 0.037 0.000 2.372 72 G HA2 0.599 4.559 3.960 0.000 0.000 0.283 72 G HA3 0.599 4.559 3.960 0.000 0.000 0.283 72 G C -0.666 174.394 174.900 0.266 0.000 1.177 72 G CA -0.299 44.899 45.100 0.164 0.000 0.842 72 G HN 0.234 nan 8.290 nan 0.000 0.503 73 I N 1.287 122.006 120.570 0.249 0.000 2.545 73 I HA 0.377 4.547 4.170 0.000 0.000 0.292 73 I C 0.894 177.121 176.117 0.183 0.000 1.040 73 I CA -1.063 60.367 61.300 0.217 0.000 1.068 73 I CB 2.170 40.312 38.000 0.237 0.000 1.251 73 I HN 0.584 nan 8.210 nan 0.000 0.424 74 G N 2.523 111.407 108.800 0.140 0.000 2.441 74 G HA2 0.383 4.343 3.960 0.000 0.000 0.243 74 G HA3 0.383 4.343 3.960 0.000 0.000 0.243 74 G C 0.986 175.971 174.900 0.143 0.000 1.281 74 G CA 0.501 45.677 45.100 0.127 0.000 0.854 74 G HN 1.187 nan 8.290 nan 0.000 0.560 75 G N 1.854 110.735 108.800 0.135 0.000 2.189 75 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 75 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 75 G C 0.315 175.314 174.900 0.165 0.000 0.975 75 G CA 0.535 45.711 45.100 0.127 0.000 0.644 75 G HN 0.820 nan 8.290 nan 0.000 0.537 76 D N 1.066 121.596 120.400 0.217 0.000 2.423 76 D HA 0.500 5.140 4.640 0.000 0.000 0.238 76 D C 1.292 177.787 176.300 0.324 0.000 1.142 76 D CA 1.203 55.433 54.000 0.384 0.000 0.884 76 D CB 0.968 41.999 40.800 0.385 0.000 1.199 76 D HN 0.521 nan 8.370 nan 0.000 0.438 77 T N -2.800 111.971 114.554 0.361 0.000 2.919 77 T HA 0.386 4.736 4.350 0.000 0.000 0.282 77 T C 1.536 176.270 174.700 0.057 0.000 1.020 77 T CA -0.115 62.008 62.100 0.039 0.000 0.994 77 T CB 0.954 69.719 68.868 -0.172 0.000 1.180 77 T HN 0.362 nan 8.240 nan 0.000 0.566 78 T N -0.332 114.232 114.554 0.017 0.000 2.684 78 T HA -0.177 4.173 4.350 0.000 0.000 0.267 78 T C 1.944 176.687 174.700 0.071 0.000 1.036 78 T CA 0.935 63.070 62.100 0.059 0.000 1.148 78 T CB -0.601 68.288 68.868 0.035 0.000 0.863 78 T HN 0.599 nan 8.240 nan 0.000 0.436 79 R N 0.753 121.243 120.500 -0.015 0.000 2.103 79 R HA -0.153 4.187 4.340 0.000 0.000 0.242 79 R C 2.431 178.819 176.300 0.146 0.000 1.142 79 R CA 2.146 58.258 56.100 0.019 0.000 0.960 79 R CB -0.741 29.507 30.300 -0.086 0.000 0.858 79 R HN 0.706 nan 8.270 nan 0.000 0.439 80 H N -0.406 118.765 119.070 0.168 0.000 2.276 80 H HA -0.071 4.485 4.556 0.000 0.000 0.301 80 H C 2.317 177.864 175.328 0.365 0.000 1.073 80 H CA 1.230 57.398 56.048 0.198 0.000 1.311 80 H CB -0.049 29.801 29.762 0.146 0.000 1.379 80 H HN -0.080 nan 8.280 nan 0.000 0.494 81 V N 1.190 121.360 119.914 0.427 0.000 2.332 81 V HA -0.274 3.846 4.120 0.000 0.000 0.248 81 V C 2.481 178.763 176.094 0.312 0.000 1.055 81 V CA 1.574 64.086 62.300 0.353 0.000 1.038 81 V CB -0.602 31.377 31.823 0.260 0.000 0.651 81 V HN 0.344 nan 8.190 nan 0.000 0.450 82 L N -1.686 119.698 121.223 0.268 0.000 1.956 82 L HA -0.275 4.065 4.340 0.000 0.000 0.216 82 L C 2.317 179.340 176.870 0.255 0.000 1.073 82 L CA 2.689 57.659 54.840 0.216 0.000 0.762 82 L CB -0.565 41.600 42.059 0.177 0.000 0.889 82 L HN 0.530 nan 8.230 nan 0.000 0.433 83 W N 0.920 122.306 121.300 0.143 0.000 2.290 83 W HA -0.300 4.360 4.660 0.000 0.000 0.323 83 W C 2.873 179.459 176.519 0.113 0.000 1.260 83 W CA 1.966 59.387 57.345 0.127 0.000 1.266 83 W CB -0.173 29.373 29.460 0.143 0.000 1.149 83 W HN 0.002 nan 8.180 nan 0.000 0.482 84 R N -0.341 120.512 120.500 0.588 0.000 2.096 84 R HA -0.221 4.120 4.340 0.000 0.000 0.240 84 R C 2.233 178.659 176.300 0.210 0.000 1.139 84 R CA 2.052 58.382 56.100 0.384 0.000 0.952 84 R CB -1.216 29.345 30.300 0.435 0.000 0.854 84 R HN 0.352 nan 8.270 nan 0.000 0.436 85 L N 0.668 122.004 121.223 0.189 0.000 2.046 85 L HA -0.169 4.171 4.340 0.000 0.000 0.208 85 L C 2.688 179.580 176.870 0.037 0.000 1.077 85 L CA 1.324 56.242 54.840 0.129 0.000 0.747 85 L CB -0.444 41.694 42.059 0.130 0.000 0.896 85 L HN 0.204 nan 8.230 nan 0.000 0.432 86 K N 0.205 120.585 120.400 -0.033 0.000 2.097 86 K HA -0.114 4.206 4.320 0.000 0.000 0.206 86 K C 0.893 177.364 176.600 -0.214 0.000 1.049 86 K CA 0.970 57.183 56.287 -0.124 0.000 0.933 86 K CB 0.055 32.453 32.500 -0.170 0.000 0.717 86 K HN 0.357 nan 8.250 nan 0.000 0.442 87 N N -0.074 118.419 118.700 -0.344 0.000 2.455 87 N HA 0.048 4.788 4.740 0.000 0.000 0.258 87 N C 0.089 175.574 175.510 -0.041 0.000 1.158 87 N CA 0.624 53.457 53.050 -0.362 0.000 0.893 87 N CB 1.255 39.175 38.487 -0.944 0.000 1.173 87 N HN 0.377 nan 8.380 nan 0.000 0.503 88 G N 0.809 109.610 108.800 0.002 0.000 2.143 88 G HA2 -0.202 3.758 3.960 0.000 0.000 0.175 88 G HA3 -0.202 3.758 3.960 0.000 0.000 0.175 88 G C 0.425 175.352 174.900 0.045 0.000 1.004 88 G CA -0.445 44.671 45.100 0.026 0.000 0.671 88 G HN 0.385 nan 8.290 nan 0.000 0.512 89 E N -0.524 119.735 120.200 0.099 0.000 2.445 89 E HA 0.337 4.687 4.350 0.000 0.000 0.189 89 E C 1.393 178.112 176.600 0.198 0.000 1.069 89 E CA 0.039 56.503 56.400 0.106 0.000 0.871 89 E CB 0.115 29.889 29.700 0.124 0.000 0.991 89 E HN 0.540 nan 8.360 nan 0.000 0.481 90 L N 0.987 122.285 121.223 0.124 0.000 3.358 90 L HA 0.212 4.552 4.340 0.000 0.000 0.301 90 L C -0.209 176.704 176.870 0.072 0.000 1.276 90 L CA -0.025 54.880 54.840 0.108 0.000 1.028 90 L CB 0.596 42.705 42.059 0.082 0.000 1.421 90 L HN -0.046 nan 8.230 nan 0.000 0.604 91 E N 0.536 120.777 120.200 0.069 0.000 2.191 91 E HA 0.355 4.705 4.350 0.000 0.000 0.274 91 E C -0.123 176.507 176.600 0.050 0.000 0.948 91 E CA -0.428 55.999 56.400 0.045 0.000 0.802 91 E CB 1.506 31.223 29.700 0.028 0.000 1.137 91 E HN 0.110 nan 8.360 nan 0.000 0.397 92 N N -0.390 118.332 118.700 0.036 0.000 2.292 92 N HA -0.233 4.507 4.740 0.000 0.000 0.219 92 N C 0.833 176.365 175.510 0.037 0.000 1.011 92 N CA 1.939 55.009 53.050 0.034 0.000 2.776 92 N CB -1.861 36.646 38.487 0.035 0.000 0.819 92 N HN 0.724 nan 8.380 nan 0.000 0.457 93 I N -0.392 120.211 120.570 0.053 0.000 2.882 93 I HA 0.286 4.456 4.170 0.000 0.000 0.286 93 I C 0.222 176.356 176.117 0.029 0.000 1.139 93 I CA 0.254 61.582 61.300 0.047 0.000 1.379 93 I CB 0.607 38.649 38.000 0.069 0.000 1.410 93 I HN -0.053 nan 8.210 nan 0.000 0.594 94 K N 4.743 125.153 120.400 0.015 0.000 3.098 94 K HA 0.399 4.719 4.320 0.000 0.000 0.170 94 K C -2.593 174.004 176.600 -0.005 0.000 1.106 94 K CA -1.302 54.988 56.287 0.005 0.000 0.864 94 K CB 0.854 33.356 32.500 0.002 0.000 1.047 94 K HN 0.523 nan 8.250 nan 0.000 0.609 95 P HA 0.088 nan 4.420 nan 0.000 0.268 95 P C 0.484 177.768 177.300 -0.026 0.000 1.208 95 P CA -0.101 62.985 63.100 -0.023 0.000 0.777 95 P CB 1.323 32.995 31.700 -0.047 0.000 0.875 96 K N 0.409 120.794 120.400 -0.026 0.000 2.116 96 K HA 0.098 4.418 4.320 0.000 0.000 0.203 96 K C 0.445 177.018 176.600 -0.044 0.000 1.052 96 K CA 0.863 57.133 56.287 -0.028 0.000 0.952 96 K CB 0.181 32.669 32.500 -0.021 0.000 0.729 96 K HN 0.213 nan 8.250 nan 0.000 0.446 97 V N 1.171 121.048 119.914 -0.062 0.000 2.735 97 V HA 0.394 4.514 4.120 0.000 0.000 0.310 97 V C -0.967 175.043 176.094 -0.141 0.000 1.061 97 V CA -0.863 61.379 62.300 -0.096 0.000 0.913 97 V CB 2.050 33.809 31.823 -0.107 0.000 1.005 97 V HN 0.047 nan 8.190 nan 0.000 0.428 98 I N 4.020 124.500 120.570 -0.151 0.000 2.465 98 I HA 0.520 4.690 4.170 0.000 0.000 0.291 98 I C -0.838 175.137 176.117 -0.235 0.000 1.014 98 I CA -0.905 60.285 61.300 -0.184 0.000 1.093 98 I CB 2.253 40.193 38.000 -0.100 0.000 1.267 98 I HN 0.224 nan 8.210 nan 0.000 0.431 99 V N 6.939 126.634 119.914 -0.366 0.000 2.370 99 V HA 0.366 4.486 4.120 0.000 0.000 0.283 99 V C -0.088 175.933 176.094 -0.122 0.000 1.023 99 V CA -0.640 61.442 62.300 -0.363 0.000 0.857 99 V CB 1.799 33.119 31.823 -0.837 0.000 0.985 99 V HN 0.379 nan 8.190 nan 0.000 0.443 100 V N 4.717 124.620 119.914 -0.018 0.000 2.435 100 V HA 0.481 4.602 4.120 0.000 0.000 0.290 100 V C -0.887 175.347 176.094 0.232 0.000 1.030 100 V CA -0.468 61.897 62.300 0.108 0.000 0.881 100 V CB 1.865 33.740 31.823 0.086 0.000 0.983 100 V HN 0.906 nan 8.190 nan 0.000 0.445 101 W N 6.048 127.403 121.300 0.091 0.000 2.538 101 W HA 0.724 5.385 4.660 0.000 0.000 0.291 101 W C -1.492 175.095 176.519 0.114 0.000 1.020 101 W CA -0.891 56.520 57.345 0.111 0.000 1.375 101 W CB 1.370 30.924 29.460 0.157 0.000 1.247 101 W HN 0.352 nan 8.180 nan 0.000 0.377 102 V N 3.185 123.287 119.914 0.313 0.000 3.049 102 V HA 0.916 5.036 4.120 0.000 0.000 0.309 102 V C 0.344 176.511 176.094 0.122 0.000 1.148 102 V CA -0.225 62.166 62.300 0.152 0.000 0.990 102 V CB 1.488 33.400 31.823 0.148 0.000 1.039 102 V HN 0.551 nan 8.190 nan 0.000 0.430 103 G N 1.338 110.164 108.800 0.044 0.000 3.211 103 G HA2 -0.195 3.765 3.960 0.000 0.000 0.202 103 G HA3 -0.195 3.765 3.960 0.000 0.000 0.202 103 G C 0.974 175.848 174.900 -0.043 0.000 1.035 103 G CA 0.651 45.762 45.100 0.018 0.000 0.846 103 G HN 0.851 nan 8.290 nan 0.000 0.464 104 T N 0.664 115.186 114.554 -0.054 0.000 3.025 104 T HA 0.004 4.354 4.350 0.000 0.000 0.270 104 T C 1.712 176.300 174.700 -0.186 0.000 1.126 104 T CA 1.721 63.769 62.100 -0.086 0.000 1.105 104 T CB -0.394 68.423 68.868 -0.086 0.000 0.884 104 T HN 0.296 nan 8.240 nan 0.000 0.522 105 N N 1.326 119.893 118.700 -0.221 0.000 2.336 105 N HA 0.102 4.842 4.740 0.000 0.000 0.189 105 N C 0.350 175.513 175.510 -0.579 0.000 1.113 105 N CA 0.041 52.867 53.050 -0.372 0.000 0.858 105 N CB 0.013 38.429 38.487 -0.118 0.000 0.970 105 N HN 0.390 nan 8.380 nan 0.000 0.471 106 N N 1.423 119.890 118.700 -0.388 0.000 3.091 106 N HA -0.003 4.737 4.740 0.000 0.000 0.301 106 N C -0.607 174.767 175.510 -0.227 0.000 1.325 106 N CA 0.037 52.933 53.050 -0.256 0.000 1.143 106 N CB -0.086 38.328 38.487 -0.122 0.000 1.450 106 N HN 0.393 nan 8.380 nan 0.000 0.542 107 H N 0.364 119.426 119.070 -0.013 0.000 2.836 107 H HA -0.021 4.535 4.556 0.000 0.000 0.368 107 H C 0.978 176.292 175.328 -0.024 0.000 1.164 107 H CA 0.085 56.124 56.048 -0.016 0.000 1.425 107 H CB 0.705 30.459 29.762 -0.014 0.000 1.414 107 H HN 0.304 nan 8.280 nan 0.000 0.614 108 E N -0.640 119.616 120.200 0.093 0.000 4.129 108 E HA -0.251 4.100 4.350 0.000 0.000 0.354 108 E C -0.918 175.681 176.600 -0.002 0.000 0.673 108 E CA 0.397 56.814 56.400 0.028 0.000 1.347 108 E CB -0.575 29.131 29.700 0.010 0.000 1.722 108 E HN 0.768 nan 8.360 nan 0.000 0.410 109 N N 1.021 119.719 118.700 -0.003 0.000 2.238 109 N HA 0.209 4.950 4.740 0.000 0.000 0.302 109 N C -0.428 175.082 175.510 -0.000 0.000 1.072 109 N CA 0.207 53.249 53.050 -0.012 0.000 0.792 109 N CB 1.783 40.253 38.487 -0.028 0.000 1.425 109 N HN 0.186 nan 8.380 nan 0.000 0.478 110 T N -1.834 112.720 114.554 0.000 0.000 2.900 110 T HA 0.259 4.609 4.350 0.000 0.000 0.307 110 T C 1.552 176.256 174.700 0.007 0.000 1.065 110 T CA -0.273 61.830 62.100 0.006 0.000 1.105 110 T CB 0.900 69.770 68.868 0.004 0.000 0.979 110 T HN 0.528 nan 8.240 nan 0.000 0.544 111 A N 1.831 124.658 122.820 0.012 0.000 1.903 111 A HA -0.183 4.137 4.320 0.000 0.000 0.219 111 A C 2.190 179.782 177.584 0.014 0.000 1.191 111 A CA 2.213 54.260 52.037 0.015 0.000 0.638 111 A CB -1.180 17.831 19.000 0.019 0.000 0.823 111 A HN 0.979 nan 8.150 nan 0.000 0.451 112 E N -0.147 120.060 120.200 0.011 0.000 2.048 112 E HA -0.235 4.115 4.350 0.000 0.000 0.202 112 E C 1.965 178.570 176.600 0.009 0.000 1.021 112 E CA 1.893 58.300 56.400 0.010 0.000 0.825 112 E CB -0.332 29.372 29.700 0.008 0.000 0.756 112 E HN 0.775 nan 8.360 nan 0.000 0.454 113 E N -0.054 120.149 120.200 0.005 0.000 2.070 113 E HA -0.210 4.140 4.350 0.000 0.000 0.197 113 E C 2.158 178.761 176.600 0.004 0.000 1.004 113 E CA 1.491 57.892 56.400 0.001 0.000 0.805 113 E CB -0.133 29.563 29.700 -0.006 0.000 0.744 113 E HN 0.053 nan 8.360 nan 0.000 0.451 114 V N 1.270 121.186 119.914 0.004 0.000 2.287 114 V HA -0.333 3.787 4.120 0.000 0.000 0.248 114 V C 2.318 178.425 176.094 0.022 0.000 1.053 114 V CA 1.965 64.270 62.300 0.009 0.000 1.027 114 V CB -0.852 30.976 31.823 0.008 0.000 0.646 114 V HN 0.376 nan 8.190 nan 0.000 0.447 115 A N 0.474 123.308 122.820 0.024 0.000 1.908 115 A HA -0.133 4.187 4.320 0.000 0.000 0.218 115 A C 2.452 180.052 177.584 0.026 0.000 1.181 115 A CA 2.071 54.125 52.037 0.028 0.000 0.627 115 A CB -1.350 17.665 19.000 0.025 0.000 0.818 115 A HN 0.551 nan 8.150 nan 0.000 0.445 116 G N -0.534 108.278 108.800 0.020 0.000 2.476 116 G HA2 -0.060 3.901 3.960 0.000 0.000 0.218 116 G HA3 -0.060 3.901 3.960 0.000 0.000 0.218 116 G C 1.570 176.485 174.900 0.025 0.000 1.164 116 G CA 1.437 46.549 45.100 0.019 0.000 0.768 116 G HN 0.756 nan 8.290 nan 0.000 0.560 117 G N 1.257 110.072 108.800 0.025 0.000 2.514 117 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 117 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 117 G C 1.776 176.704 174.900 0.047 0.000 1.198 117 G CA 1.125 46.244 45.100 0.033 0.000 0.780 117 G HN 0.431 nan 8.290 nan 0.000 0.565 118 I N 0.877 121.478 120.570 0.051 0.000 2.118 118 I HA -0.231 3.940 4.170 0.000 0.000 0.241 118 I C 2.741 178.888 176.117 0.050 0.000 1.070 118 I CA 1.830 63.166 61.300 0.061 0.000 1.327 118 I CB -0.456 37.583 38.000 0.066 0.000 1.034 118 I HN 0.268 nan 8.210 nan 0.000 0.405 119 E N 0.705 120.929 120.200 0.039 0.000 2.065 119 E HA -0.328 4.022 4.350 0.000 0.000 0.201 119 E C 2.341 178.960 176.600 0.033 0.000 1.016 119 E CA 1.668 58.086 56.400 0.031 0.000 0.818 119 E CB -0.364 29.351 29.700 0.025 0.000 0.749 119 E HN 0.595 nan 8.360 nan 0.000 0.453 120 A N 0.923 123.764 122.820 0.036 0.000 1.908 120 A HA -0.200 4.120 4.320 0.000 0.000 0.218 120 A C 2.197 179.808 177.584 0.046 0.000 1.181 120 A CA 1.276 53.335 52.037 0.038 0.000 0.627 120 A CB -0.650 18.374 19.000 0.039 0.000 0.818 120 A HN 0.174 nan 8.150 nan 0.000 0.445 121 I N -0.322 120.282 120.570 0.057 0.000 2.127 121 I HA -0.272 3.898 4.170 0.000 0.000 0.241 121 I C 2.404 178.553 176.117 0.053 0.000 1.075 121 I CA 1.611 62.952 61.300 0.068 0.000 1.334 121 I CB -0.413 37.638 38.000 0.085 0.000 1.040 121 I HN 0.191 nan 8.210 nan 0.000 0.405 122 V N 0.102 120.042 119.914 0.044 0.000 2.287 122 V HA -0.358 3.762 4.120 0.000 0.000 0.248 122 V C 2.425 178.534 176.094 0.025 0.000 1.053 122 V CA 2.067 64.386 62.300 0.031 0.000 1.027 122 V CB -0.844 30.994 31.823 0.024 0.000 0.646 122 V HN 0.440 nan 8.190 nan 0.000 0.447 123 Q N -0.532 119.283 119.800 0.025 0.000 2.045 123 Q HA -0.277 4.063 4.340 0.000 0.000 0.206 123 Q C 2.187 178.200 176.000 0.021 0.000 0.991 123 Q CA 2.498 58.313 55.803 0.021 0.000 0.851 123 Q CB -0.441 28.310 28.738 0.021 0.000 0.911 123 Q HN 0.606 nan 8.270 nan 0.000 0.418 124 L N 0.004 121.244 121.223 0.028 0.000 2.012 124 L HA -0.198 4.142 4.340 0.000 0.000 0.210 124 L C 1.982 178.868 176.870 0.027 0.000 1.073 124 L CA 1.662 56.519 54.840 0.029 0.000 0.748 124 L CB -0.357 41.725 42.059 0.038 0.000 0.891 124 L HN 0.340 nan 8.230 nan 0.000 0.431 125 I N 0.373 120.962 120.570 0.031 0.000 2.099 125 I HA -0.362 3.808 4.170 0.000 0.000 0.239 125 I C 1.958 178.084 176.117 0.016 0.000 1.066 125 I CA 2.174 63.490 61.300 0.027 0.000 1.324 125 I CB -0.661 37.355 38.000 0.026 0.000 1.037 125 I HN 0.600 nan 8.210 nan 0.000 0.401 126 N N -0.827 117.880 118.700 0.011 0.000 2.521 126 N HA -0.095 4.645 4.740 0.000 0.000 0.188 126 N C 1.324 176.838 175.510 0.007 0.000 1.146 126 N CA 0.739 53.793 53.050 0.006 0.000 0.893 126 N CB 0.130 38.618 38.487 0.002 0.000 0.975 126 N HN 0.116 nan 8.380 nan 0.000 0.451 127 T N 0.106 114.666 114.554 0.010 0.000 2.866 127 T HA 0.105 4.456 4.350 0.000 0.000 0.250 127 T C 1.703 176.409 174.700 0.009 0.000 1.033 127 T CA 0.607 62.712 62.100 0.009 0.000 1.145 127 T CB 0.004 68.878 68.868 0.010 0.000 0.866 127 T HN 0.134 nan 8.240 nan 0.000 0.434 128 R N 0.757 121.265 120.500 0.013 0.000 2.193 128 R HA 0.160 4.501 4.340 0.000 0.000 0.213 128 R C 0.523 176.831 176.300 0.014 0.000 1.055 128 R CA 0.844 56.953 56.100 0.014 0.000 0.995 128 R CB 0.323 30.635 30.300 0.020 0.000 0.893 128 R HN 0.191 nan 8.270 nan 0.000 0.459 129 Q N -0.466 119.340 119.800 0.011 0.000 2.928 129 Q HA 0.186 4.526 4.340 0.000 0.000 0.353 129 Q C -2.165 173.835 176.000 0.001 0.000 0.870 129 Q CA -1.513 54.294 55.803 0.007 0.000 0.963 129 Q CB 1.564 30.306 28.738 0.007 0.000 1.419 129 Q HN 0.166 nan 8.270 nan 0.000 0.396 130 P HA -0.210 nan 4.420 nan 0.000 0.219 130 P C 1.138 178.435 177.300 -0.006 0.000 1.146 130 P CA 1.313 64.412 63.100 -0.002 0.000 0.808 130 P CB 0.406 32.105 31.700 -0.001 0.000 0.779 131 Q N 0.346 120.142 119.800 -0.007 0.000 2.432 131 Q HA 0.093 4.433 4.340 0.000 0.000 0.205 131 Q C 0.689 176.680 176.000 -0.015 0.000 0.945 131 Q CA 0.377 56.174 55.803 -0.010 0.000 0.924 131 Q CB -0.741 27.992 28.738 -0.009 0.000 1.016 131 Q HN 0.070 nan 8.270 nan 0.000 0.503 132 A N 1.957 124.767 122.820 -0.017 0.000 2.363 132 A HA 0.376 4.696 4.320 0.000 0.000 0.270 132 A C -0.390 177.176 177.584 -0.030 0.000 1.121 132 A CA -0.471 51.551 52.037 -0.026 0.000 0.800 132 A CB 0.361 19.344 19.000 -0.028 0.000 1.052 132 A HN 0.219 nan 8.150 nan 0.000 0.493 133 K N 2.374 122.751 120.400 -0.039 0.000 2.227 133 K HA 0.498 4.818 4.320 0.000 0.000 0.280 133 K C -1.129 175.437 176.600 -0.057 0.000 1.041 133 K CA 0.020 56.282 56.287 -0.042 0.000 0.905 133 K CB 1.357 33.832 32.500 -0.041 0.000 1.068 133 K HN 0.602 nan 8.250 nan 0.000 0.470 134 I N 3.965 124.504 120.570 -0.051 0.000 2.377 134 I HA 0.333 4.503 4.170 0.000 0.000 0.293 134 I C -0.077 175.999 176.117 -0.068 0.000 0.987 134 I CA -0.710 60.554 61.300 -0.061 0.000 1.185 134 I CB 1.311 39.288 38.000 -0.038 0.000 1.341 134 I HN 0.387 nan 8.210 nan 0.000 0.455 135 I N 6.541 127.053 120.570 -0.097 0.000 2.339 135 I HA 0.325 4.495 4.170 0.000 0.000 0.290 135 I C -0.648 175.416 176.117 -0.088 0.000 0.994 135 I CA -0.755 60.485 61.300 -0.101 0.000 1.191 135 I CB 1.706 39.621 38.000 -0.142 0.000 1.343 135 I HN 0.189 nan 8.210 nan 0.000 0.458 136 V N 7.674 127.550 119.914 -0.063 0.000 2.347 136 V HA 0.322 4.442 4.120 0.000 0.000 0.280 136 V C 0.240 176.279 176.094 -0.093 0.000 1.021 136 V CA -0.590 61.686 62.300 -0.040 0.000 0.847 136 V CB 1.548 33.373 31.823 0.005 0.000 0.990 136 V HN 0.505 nan 8.190 nan 0.000 0.444 137 L N 4.361 125.473 121.223 -0.185 0.000 2.367 137 L HA 0.422 4.762 4.340 0.000 0.000 0.275 137 L C 1.272 178.027 176.870 -0.191 0.000 1.129 137 L CA 0.172 54.771 54.840 -0.403 0.000 0.839 137 L CB 0.776 42.154 42.059 -1.136 0.000 1.133 137 L HN 0.792 nan 8.230 nan 0.000 0.453 138 G N 3.829 112.569 108.800 -0.100 0.000 2.594 138 G HA2 0.326 4.286 3.960 0.000 0.000 0.243 138 G HA3 0.326 4.286 3.960 0.000 0.000 0.243 138 G C -0.186 174.849 174.900 0.225 0.000 1.229 138 G CA -0.724 44.412 45.100 0.059 0.000 0.843 138 G HN 0.462 nan 8.290 nan 0.000 0.578 139 L N 0.422 121.793 121.223 0.247 0.000 2.416 139 L HA 0.243 4.583 4.340 0.000 0.000 0.272 139 L C 0.458 177.478 176.870 0.251 0.000 1.161 139 L CA -0.263 54.756 54.840 0.298 0.000 0.845 139 L CB 0.585 42.749 42.059 0.174 0.000 1.119 139 L HN 0.231 nan 8.230 nan 0.000 0.464 140 L N 3.819 125.209 121.223 0.278 0.000 2.379 140 L HA 0.443 4.783 4.340 0.000 0.000 0.269 140 L C -1.960 174.981 176.870 0.118 0.000 1.084 140 L CA -2.033 52.938 54.840 0.218 0.000 0.802 140 L CB 0.805 43.010 42.059 0.244 0.000 1.175 140 L HN 0.348 nan 8.230 nan 0.000 0.448 141 P HA 0.055 nan 4.420 nan 0.000 0.270 141 P C -1.215 176.103 177.300 0.030 0.000 1.216 141 P CA 0.085 63.236 63.100 0.085 0.000 0.788 141 P CB 0.405 32.182 31.700 0.128 0.000 0.883 142 R N -0.368 120.148 120.500 0.026 0.000 2.716 142 R HA 0.739 5.079 4.340 0.000 0.000 0.271 142 R C -0.749 175.564 176.300 0.022 0.000 1.028 142 R CA -0.876 55.227 56.100 0.005 0.000 0.883 142 R CB 0.833 31.119 30.300 -0.023 0.000 1.250 142 R HN 0.720 nan 8.270 nan 0.000 0.465 143 G N 0.724 109.546 108.800 0.037 0.000 2.721 143 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 143 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 143 G C 0.152 174.997 174.900 -0.091 0.000 1.236 143 G CA 0.134 45.213 45.100 -0.036 0.000 0.786 143 G HN 0.894 nan 8.290 nan 0.000 0.616 144 E N 0.276 120.232 120.200 -0.406 0.000 2.031 144 E HA -0.069 4.281 4.350 0.000 0.000 0.193 144 E C 1.044 177.540 176.600 -0.173 0.000 0.994 144 E CA 1.376 57.465 56.400 -0.518 0.000 0.800 144 E CB -0.040 29.078 29.700 -0.970 0.000 0.752 144 E HN 0.584 nan 8.360 nan 0.000 0.447 145 K N 0.778 121.085 120.400 -0.156 0.000 2.267 145 K HA 0.396 4.716 4.320 0.000 0.000 0.246 145 K C -2.619 173.953 176.600 -0.047 0.000 0.954 145 K CA -2.298 53.944 56.287 -0.075 0.000 0.824 145 K CB 1.488 33.939 32.500 -0.081 0.000 1.167 145 K HN -0.121 nan 8.250 nan 0.000 0.431 146 P HA -0.095 nan 4.420 nan 0.000 0.266 146 P C -1.011 176.279 177.300 -0.016 0.000 1.186 146 P CA 0.312 63.409 63.100 -0.006 0.000 0.767 146 P CB 0.342 32.044 31.700 0.003 0.000 0.820 147 N N 0.899 119.594 118.700 -0.008 0.000 3.127 147 N HA 0.157 4.897 4.740 0.000 0.000 0.239 147 N C -2.841 172.668 175.510 -0.001 0.000 1.407 147 N CA -1.666 51.377 53.050 -0.012 0.000 0.891 147 N CB 0.616 39.088 38.487 -0.024 0.000 1.447 147 N HN -0.044 nan 8.380 nan 0.000 0.507 148 P HA -0.136 nan 4.420 nan 0.000 0.218 148 P C 1.393 178.703 177.300 0.017 0.000 1.150 148 P CA 1.340 64.444 63.100 0.006 0.000 0.841 148 P CB 0.251 31.952 31.700 0.002 0.000 0.784 149 L N -1.882 119.352 121.223 0.019 0.000 2.162 149 L HA 0.012 4.352 4.340 0.000 0.000 0.205 149 L C 2.678 179.569 176.870 0.035 0.000 1.086 149 L CA 0.838 55.699 54.840 0.035 0.000 0.778 149 L CB -0.575 41.512 42.059 0.046 0.000 0.928 149 L HN -0.173 nan 8.230 nan 0.000 0.446 150 R N 0.046 120.563 120.500 0.028 0.000 2.117 150 R HA -0.246 4.094 4.340 0.000 0.000 0.243 150 R C 2.338 178.660 176.300 0.037 0.000 1.143 150 R CA 1.695 57.817 56.100 0.036 0.000 0.968 150 R CB -0.172 30.147 30.300 0.033 0.000 0.863 150 R HN 0.315 nan 8.270 nan 0.000 0.444 151 Q N 0.373 120.190 119.800 0.029 0.000 2.046 151 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 151 Q C 1.935 177.953 176.000 0.029 0.000 0.975 151 Q CA 1.816 57.635 55.803 0.026 0.000 0.836 151 Q CB 0.034 28.783 28.738 0.020 0.000 0.896 151 Q HN 0.116 nan 8.270 nan 0.000 0.428 152 K N -0.012 120.406 120.400 0.031 0.000 1.978 152 K HA -0.214 4.106 4.320 0.000 0.000 0.214 152 K C 1.708 178.330 176.600 0.037 0.000 1.049 152 K CA 1.853 58.160 56.287 0.032 0.000 0.939 152 K CB -0.162 32.359 32.500 0.036 0.000 0.721 152 K HN 0.139 nan 8.250 nan 0.000 0.441 153 N N 0.634 119.360 118.700 0.044 0.000 2.060 153 N HA -0.226 4.514 4.740 0.000 0.000 0.195 153 N C 1.632 177.177 175.510 0.058 0.000 1.028 153 N CA 1.684 54.767 53.050 0.056 0.000 0.861 153 N CB -0.728 37.798 38.487 0.065 0.000 1.029 153 N HN 0.416 nan 8.380 nan 0.000 0.428 154 A N 0.964 123.815 122.820 0.051 0.000 1.873 154 A HA -0.242 4.078 4.320 0.000 0.000 0.218 154 A C 2.169 179.776 177.584 0.038 0.000 1.193 154 A CA 1.920 53.984 52.037 0.046 0.000 0.629 154 A CB -0.692 18.331 19.000 0.039 0.000 0.826 154 A HN 0.300 nan 8.150 nan 0.000 0.447 155 K N -0.670 119.749 120.400 0.033 0.000 2.032 155 K HA -0.119 4.201 4.320 0.000 0.000 0.209 155 K C 1.913 178.530 176.600 0.030 0.000 1.048 155 K CA 1.598 57.901 56.287 0.027 0.000 0.927 155 K CB -0.377 32.137 32.500 0.023 0.000 0.712 155 K HN 0.305 nan 8.250 nan 0.000 0.441 156 V N 2.036 121.972 119.914 0.036 0.000 2.282 156 V HA -0.330 3.790 4.120 0.000 0.000 0.249 156 V C 1.772 177.891 176.094 0.042 0.000 1.057 156 V CA 2.145 64.469 62.300 0.039 0.000 1.032 156 V CB -0.762 31.089 31.823 0.048 0.000 0.645 156 V HN 0.389 nan 8.190 nan 0.000 0.447 157 N N 0.160 118.889 118.700 0.048 0.000 2.094 157 N HA -0.240 4.500 4.740 0.000 0.000 0.191 157 N C 1.814 177.342 175.510 0.030 0.000 1.023 157 N CA 1.863 54.938 53.050 0.043 0.000 0.857 157 N CB -0.544 37.972 38.487 0.048 0.000 1.013 157 N HN 0.689 nan 8.380 nan 0.000 0.426 158 Q N 0.755 120.571 119.800 0.027 0.000 2.014 158 Q HA -0.053 4.288 4.340 0.000 0.000 0.207 158 Q C 1.967 177.977 176.000 0.018 0.000 0.993 158 Q CA 1.475 57.290 55.803 0.020 0.000 0.850 158 Q CB -0.486 28.264 28.738 0.019 0.000 0.916 158 Q HN 0.385 nan 8.270 nan 0.000 0.417 159 L N -0.102 121.133 121.223 0.019 0.000 2.079 159 L HA -0.213 4.127 4.340 0.000 0.000 0.210 159 L C 2.413 179.293 176.870 0.017 0.000 1.081 159 L CA 0.973 55.823 54.840 0.017 0.000 0.752 159 L CB -0.392 41.678 42.059 0.019 0.000 0.896 159 L HN 0.376 nan 8.230 nan 0.000 0.433 160 L N -0.552 120.684 121.223 0.021 0.000 2.072 160 L HA -0.222 4.118 4.340 0.000 0.000 0.205 160 L C 2.615 179.493 176.870 0.013 0.000 1.079 160 L CA 1.250 56.102 54.840 0.020 0.000 0.752 160 L CB -0.488 41.588 42.059 0.028 0.000 0.906 160 L HN 0.249 nan 8.230 nan 0.000 0.436 161 K N -0.015 120.393 120.400 0.012 0.000 2.113 161 K HA -0.185 4.135 4.320 0.000 0.000 0.208 161 K C 1.878 178.481 176.600 0.005 0.000 1.047 161 K CA 1.432 57.722 56.287 0.006 0.000 0.928 161 K CB 0.057 32.561 32.500 0.006 0.000 0.716 161 K HN 0.080 nan 8.250 nan 0.000 0.446 162 V N 0.059 119.978 119.914 0.007 0.000 2.379 162 V HA -0.150 3.971 4.120 0.000 0.000 0.243 162 V C 2.197 178.295 176.094 0.006 0.000 1.035 162 V CA 1.901 64.204 62.300 0.006 0.000 1.035 162 V CB 0.062 31.889 31.823 0.007 0.000 0.673 162 V HN 0.542 nan 8.190 nan 0.000 0.457 163 S N -0.983 114.722 115.700 0.008 0.000 2.501 163 S HA 0.090 4.561 4.470 0.000 0.000 0.220 163 S C 1.817 176.421 174.600 0.007 0.000 0.997 163 S CA 0.626 58.831 58.200 0.008 0.000 0.919 163 S CB -0.167 63.040 63.200 0.011 0.000 0.778 163 S HN 0.472 nan 8.310 nan 0.000 0.523 164 L N 1.451 122.678 121.223 0.006 0.000 2.209 164 L HA 0.170 4.510 4.340 0.000 0.000 0.207 164 L C -0.759 176.111 176.870 -0.000 0.000 1.094 164 L CA 0.308 55.151 54.840 0.004 0.000 0.790 164 L CB -0.765 41.296 42.059 0.004 0.000 0.932 164 L HN 0.268 nan 8.230 nan 0.000 0.447 165 P HA -0.104 nan 4.420 nan 0.000 0.230 165 P C 0.491 177.790 177.300 -0.002 0.000 1.158 165 P CA 0.974 64.072 63.100 -0.003 0.000 0.769 165 P CB 0.120 31.818 31.700 -0.004 0.000 0.807 166 K N -0.391 120.009 120.400 0.000 0.000 2.440 166 K HA 0.340 4.660 4.320 0.000 0.000 0.252 166 K C -0.162 176.438 176.600 0.001 0.000 1.044 166 K CA -0.712 55.576 56.287 0.001 0.000 0.962 166 K CB -0.089 32.413 32.500 0.002 0.000 1.269 166 K HN -0.268 nan 8.250 nan 0.000 0.505 167 L N -0.638 120.586 121.223 0.001 0.000 0.809 167 L HA -0.207 4.133 4.340 0.000 0.000 0.364 167 L C -0.715 176.154 176.870 -0.001 0.000 1.004 167 L CA 0.675 55.516 54.840 0.002 0.000 1.222 167 L CB -1.214 40.847 42.059 0.004 0.000 0.271 167 L HN 0.787 nan 8.230 nan 0.000 0.176 168 A N 4.382 127.201 122.820 -0.001 0.000 2.409 168 A HA 0.593 4.913 4.320 0.000 0.000 0.262 168 A C 0.763 178.342 177.584 -0.007 0.000 1.113 168 A CA 0.276 52.311 52.037 -0.004 0.000 0.790 168 A CB 0.012 19.010 19.000 -0.004 0.000 1.046 168 A HN 1.192 nan 8.150 nan 0.000 0.496 169 N N -0.253 118.440 118.700 -0.011 0.000 2.671 169 N HA -0.143 4.597 4.740 0.000 0.000 0.261 169 N C -0.625 174.874 175.510 -0.019 0.000 1.053 169 N CA 1.255 54.296 53.050 -0.016 0.000 0.732 169 N CB -1.996 36.481 38.487 -0.017 0.000 0.887 169 N HN 0.875 nan 8.380 nan 0.000 0.546 170 V N -1.308 118.596 119.914 -0.017 0.000 2.888 170 V HA 0.630 4.750 4.120 0.000 0.000 0.309 170 V C -0.204 175.878 176.094 -0.020 0.000 1.114 170 V CA -1.102 61.187 62.300 -0.019 0.000 0.940 170 V CB 2.490 34.307 31.823 -0.011 0.000 1.021 170 V HN 0.330 nan 8.190 nan 0.000 0.426 171 Q N 3.222 123.005 119.800 -0.027 0.000 2.359 171 Q HA 0.777 5.117 4.340 0.000 0.000 0.274 171 Q C -1.296 174.685 176.000 -0.031 0.000 1.074 171 Q CA -0.944 54.843 55.803 -0.027 0.000 0.810 171 Q CB 3.142 31.861 28.738 -0.032 0.000 1.342 171 Q HN 0.754 nan 8.270 nan 0.000 0.427 172 L N 2.051 123.259 121.223 -0.025 0.000 2.292 172 L HA 0.489 4.829 4.340 0.000 0.000 0.284 172 L C -1.363 175.483 176.870 -0.040 0.000 1.065 172 L CA -0.573 54.250 54.840 -0.028 0.000 0.806 172 L CB 1.042 43.093 42.059 -0.012 0.000 1.175 172 L HN 0.697 nan 8.230 nan 0.000 0.431 173 L N 5.013 126.198 121.223 -0.062 0.000 2.301 173 L HA 0.446 4.786 4.340 0.000 0.000 0.278 173 L C -0.835 175.990 176.870 -0.076 0.000 1.022 173 L CA -0.056 54.743 54.840 -0.068 0.000 0.854 173 L CB 0.785 42.793 42.059 -0.084 0.000 1.226 173 L HN 0.719 nan 8.230 nan 0.000 0.429 174 D N 3.388 123.763 120.400 -0.042 0.000 2.494 174 D HA 0.153 4.793 4.640 0.000 0.000 0.217 174 D C -0.403 175.885 176.300 -0.020 0.000 1.153 174 D CA -0.051 53.937 54.000 -0.021 0.000 0.954 174 D CB 0.451 41.251 40.800 -0.001 0.000 1.034 174 D HN 0.489 nan 8.370 nan 0.000 0.518 175 T N 2.749 117.286 114.554 -0.027 0.000 2.919 175 T HA 0.161 4.511 4.350 0.000 0.000 0.302 175 T C -0.195 174.503 174.700 -0.003 0.000 1.031 175 T CA -0.100 61.989 62.100 -0.019 0.000 1.127 175 T CB 0.755 69.618 68.868 -0.007 0.000 0.952 175 T HN 0.252 nan 8.240 nan 0.000 0.540 176 D N 1.525 121.893 120.400 -0.055 0.000 2.389 176 D HA 0.425 5.065 4.640 0.000 0.000 0.256 176 D C 0.396 176.541 176.300 -0.258 0.000 1.239 176 D CA -0.218 53.715 54.000 -0.111 0.000 0.925 176 D CB 0.472 41.238 40.800 -0.055 0.000 1.145 176 D HN 0.612 nan 8.370 nan 0.000 0.542 177 G N 0.866 109.353 108.800 -0.522 0.000 2.634 177 G HA2 0.398 4.358 3.960 0.000 0.000 0.255 177 G HA3 0.398 4.358 3.960 0.000 0.000 0.255 177 G C 0.945 175.363 174.900 -0.803 0.000 1.205 177 G CA -0.467 44.193 45.100 -0.733 0.000 0.884 177 G HN 0.430 nan 8.290 nan 0.000 0.549 178 G N -0.540 107.937 108.800 -0.539 0.000 3.325 178 G HA2 0.181 4.141 3.960 0.000 0.000 0.242 178 G HA3 0.181 4.141 3.960 0.000 0.000 0.242 178 G C 0.784 175.564 174.900 -0.200 0.000 1.120 178 G CA -0.352 44.537 45.100 -0.351 0.000 1.778 178 G HN 0.522 nan 8.290 nan 0.000 0.610 179 F N 0.044 119.985 119.950 -0.015 0.000 2.234 179 F HA -0.020 4.507 4.527 0.000 0.000 0.299 179 F C 1.232 177.078 175.800 0.076 0.000 1.087 179 F CA 0.071 58.097 58.000 0.043 0.000 1.340 179 F CB 0.215 39.244 39.000 0.048 0.000 1.031 179 F HN 0.070 nan 8.300 nan 0.000 0.500 180 V N -1.092 118.941 119.914 0.198 0.000 2.398 180 V HA 0.330 4.450 4.120 0.000 0.000 0.286 180 V C -0.481 175.649 176.094 0.059 0.000 1.026 180 V CA -1.108 61.284 62.300 0.154 0.000 0.868 180 V CB 0.855 32.748 31.823 0.116 0.000 0.982 180 V HN -0.020 nan 8.190 nan 0.000 0.443 181 H N 1.924 121.035 119.070 0.069 0.000 2.417 181 H HA 0.382 4.938 4.556 0.000 0.000 0.325 181 H C 1.590 176.937 175.328 0.032 0.000 1.549 181 H CA 0.594 56.669 56.048 0.044 0.000 1.476 181 H CB 0.914 30.702 29.762 0.043 0.000 1.732 181 H HN 0.650 nan 8.280 nan 0.000 0.695 182 S N -0.016 115.785 115.700 0.169 0.000 2.356 182 S HA -0.168 4.302 4.470 0.000 0.000 0.223 182 S C 1.313 175.962 174.600 0.080 0.000 1.032 182 S CA 1.598 59.852 58.200 0.090 0.000 1.005 182 S CB -0.307 62.938 63.200 0.075 0.000 0.867 182 S HN 0.815 nan 8.310 nan 0.000 0.449 183 D N 0.532 120.987 120.400 0.091 0.000 2.352 183 D HA 0.129 4.769 4.640 0.000 0.000 0.232 183 D C 1.084 177.420 176.300 0.059 0.000 1.055 183 D CA 0.757 54.791 54.000 0.058 0.000 0.891 183 D CB -0.844 39.978 40.800 0.037 0.000 0.897 183 D HN 0.411 nan 8.370 nan 0.000 0.529 184 G N -0.663 108.187 108.800 0.084 0.000 2.160 184 G HA2 -0.122 3.839 3.960 0.000 0.000 0.251 184 G HA3 -0.122 3.839 3.960 0.000 0.000 0.251 184 G C 0.347 175.295 174.900 0.080 0.000 1.008 184 G CA 0.199 45.344 45.100 0.075 0.000 0.724 184 G HN 0.867 nan 8.290 nan 0.000 0.514 185 A N -0.358 122.525 122.820 0.104 0.000 2.306 185 A HA 0.820 5.140 4.320 0.000 0.000 0.314 185 A C 0.241 177.934 177.584 0.183 0.000 1.164 185 A CA -0.600 51.499 52.037 0.102 0.000 0.822 185 A CB 0.815 19.853 19.000 0.065 0.000 1.130 185 A HN 0.686 nan 8.150 nan 0.000 0.496 186 I N 1.765 122.458 120.570 0.206 0.000 2.321 186 I HA 0.186 4.356 4.170 0.000 0.000 0.291 186 I C 0.711 177.019 176.117 0.319 0.000 0.998 186 I CA -0.143 61.323 61.300 0.276 0.000 1.227 186 I CB 1.678 39.834 38.000 0.260 0.000 1.368 186 I HN 0.578 nan 8.210 nan 0.000 0.466 187 S N 4.437 120.288 115.700 0.252 0.000 2.548 187 S HA 0.039 4.509 4.470 0.000 0.000 0.277 187 S C 1.257 175.927 174.600 0.116 0.000 1.315 187 S CA -0.895 57.415 58.200 0.182 0.000 1.050 187 S CB 0.537 63.800 63.200 0.104 0.000 0.918 187 S HN 0.878 nan 8.310 nan 0.000 0.497 188 C N 4.258 123.580 119.300 0.036 0.000 2.460 188 C HA 0.097 4.557 4.460 0.000 0.000 0.291 188 C C 1.638 176.698 174.990 0.118 0.000 1.493 188 C CA 0.158 59.073 59.018 -0.171 0.000 1.748 188 C CB -2.064 25.543 27.740 -0.222 0.000 1.656 188 C HN 0.923 nan 8.230 nan 0.000 0.576 189 H N -0.025 119.044 119.070 -0.002 0.000 2.551 189 H HA 0.150 4.706 4.556 0.000 0.000 0.266 189 H C 1.406 176.770 175.328 0.061 0.000 0.977 189 H CA 1.236 57.308 56.048 0.040 0.000 1.163 189 H CB -0.097 29.698 29.762 0.054 0.000 1.381 189 H HN 0.528 nan 8.280 nan 0.000 0.581 190 D N -1.035 119.455 120.400 0.151 0.000 2.470 190 D HA 0.162 4.802 4.640 0.000 0.000 0.238 190 D C -0.048 176.199 176.300 -0.088 0.000 1.054 190 D CA 0.363 54.420 54.000 0.095 0.000 0.896 190 D CB 0.855 41.788 40.800 0.220 0.000 1.118 190 D HN 0.152 nan 8.370 nan 0.000 0.497 191 M N 1.003 120.523 119.600 -0.133 0.000 2.060 191 M HA 0.173 4.653 4.480 0.000 0.000 0.275 191 M C -0.247 175.809 176.300 -0.407 0.000 0.919 191 M CA -0.596 54.531 55.300 -0.288 0.000 0.970 191 M CB 1.723 34.142 32.600 -0.303 0.000 1.670 191 M HN -0.120 nan 8.290 nan 0.000 0.440 192 F N 0.523 120.344 119.950 -0.215 0.000 2.546 192 F HA 0.026 4.553 4.527 0.000 0.000 0.298 192 F C 1.196 176.810 175.800 -0.310 0.000 1.120 192 F CA 0.744 58.599 58.000 -0.241 0.000 1.456 192 F CB -0.197 38.740 39.000 -0.105 0.000 1.088 192 F HN 0.492 nan 8.300 nan 0.000 0.572 193 D N -1.110 118.843 120.400 -0.744 0.000 2.582 193 D HA 0.000 4.640 4.640 0.000 0.000 0.246 193 D C 0.263 176.453 176.300 -0.183 0.000 1.334 193 D CA -0.598 53.174 54.000 -0.380 0.000 0.805 193 D CB -1.085 39.551 40.800 -0.273 0.000 1.087 193 D HN 0.308 nan 8.370 nan 0.000 0.499 194 F N -0.260 119.565 119.950 -0.209 0.000 3.074 194 F HA -0.263 4.264 4.527 0.000 0.000 0.289 194 F C 0.699 176.362 175.800 -0.229 0.000 0.863 194 F CA 0.555 58.456 58.000 -0.166 0.000 1.121 194 F CB -1.572 37.375 39.000 -0.088 0.000 1.169 194 F HN 0.290 nan 8.300 nan 0.000 0.570 195 L N -1.533 119.531 121.223 -0.266 0.000 1.906 195 L HA 0.382 4.722 4.340 0.000 0.000 0.169 195 L C 0.564 177.124 176.870 -0.517 0.000 1.261 195 L CA 0.741 55.352 54.840 -0.381 0.000 1.110 195 L CB -0.015 41.760 42.059 -0.475 0.000 2.318 195 L HN 0.081 nan 8.230 nan 0.000 0.489 196 H N 1.079 119.888 119.070 -0.435 0.000 2.582 196 H HA 0.575 5.132 4.556 0.000 0.000 0.345 196 H C -0.490 174.584 175.328 -0.423 0.000 1.104 196 H CA -0.340 55.469 56.048 -0.398 0.000 1.390 196 H CB 0.731 30.277 29.762 -0.359 0.000 1.461 196 H HN 0.127 nan 8.280 nan 0.000 0.551 197 L N 1.903 123.025 121.223 -0.168 0.000 2.418 197 L HA 0.205 4.546 4.340 0.000 0.000 0.265 197 L C 1.113 178.049 176.870 0.110 0.000 1.143 197 L CA -0.481 54.202 54.840 -0.262 0.000 0.809 197 L CB 0.849 42.452 42.059 -0.761 0.000 1.124 197 L HN 0.771 nan 8.230 nan 0.000 0.456 198 T N -1.360 113.232 114.554 0.063 0.000 2.810 198 T HA 0.278 4.628 4.350 0.000 0.000 0.277 198 T C 1.321 175.854 174.700 -0.278 0.000 0.973 198 T CA -0.174 61.945 62.100 0.032 0.000 0.949 198 T CB 1.159 70.061 68.868 0.056 0.000 1.075 198 T HN 0.659 nan 8.240 nan 0.000 0.537 199 G N 0.346 108.901 108.800 -0.408 0.000 2.553 199 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 199 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 199 G C 1.649 176.511 174.900 -0.063 0.000 1.195 199 G CA 0.985 45.888 45.100 -0.328 0.000 0.779 199 G HN 1.104 nan 8.290 nan 0.000 0.577 200 G N 0.931 109.730 108.800 -0.002 0.000 2.529 200 G HA2 -0.073 3.888 3.960 0.000 0.000 0.219 200 G HA3 -0.073 3.888 3.960 0.000 0.000 0.219 200 G C 1.848 176.821 174.900 0.123 0.000 1.177 200 G CA 1.616 46.758 45.100 0.070 0.000 0.773 200 G HN 0.740 nan 8.290 nan 0.000 0.573 201 G N -0.056 108.804 108.800 0.101 0.000 2.514 201 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 201 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 201 G C 1.650 176.661 174.900 0.184 0.000 1.198 201 G CA 1.134 46.318 45.100 0.140 0.000 0.780 201 G HN 0.492 nan 8.290 nan 0.000 0.565 202 Y N 1.334 121.696 120.300 0.104 0.000 2.256 202 Y HA -0.085 4.465 4.550 0.000 0.000 0.288 202 Y C 3.199 179.209 175.900 0.184 0.000 1.155 202 Y CA 0.865 59.069 58.100 0.173 0.000 1.203 202 Y CB -0.104 38.424 38.460 0.112 0.000 0.980 202 Y HN 0.293 nan 8.280 nan 0.000 0.530 203 A N 0.210 123.191 122.820 0.269 0.000 1.908 203 A HA -0.254 4.066 4.320 0.000 0.000 0.218 203 A C 2.090 179.769 177.584 0.159 0.000 1.181 203 A CA 1.992 54.135 52.037 0.177 0.000 0.627 203 A CB -0.495 18.573 19.000 0.114 0.000 0.818 203 A HN 0.421 nan 8.150 nan 0.000 0.445 204 K N -0.706 119.802 120.400 0.180 0.000 2.148 204 K HA 0.019 4.339 4.320 0.000 0.000 0.204 204 K C 1.625 178.308 176.600 0.139 0.000 1.050 204 K CA 1.050 57.407 56.287 0.117 0.000 0.942 204 K CB -0.104 32.432 32.500 0.060 0.000 0.724 204 K HN 0.393 nan 8.250 nan 0.000 0.446 205 I N 0.226 120.948 120.570 0.252 0.000 2.480 205 I HA -0.190 3.980 4.170 0.000 0.000 0.251 205 I C 2.034 178.289 176.117 0.231 0.000 1.124 205 I CA 0.968 62.410 61.300 0.236 0.000 1.444 205 I CB -0.512 37.679 38.000 0.318 0.000 1.098 205 I HN 0.221 nan 8.210 nan 0.000 0.428 206 C N 0.417 119.894 119.300 0.296 0.000 2.505 206 C HA -0.052 4.409 4.460 0.000 0.000 0.279 206 C C 2.780 177.896 174.990 0.210 0.000 1.316 206 C CA 0.102 59.327 59.018 0.345 0.000 1.720 206 C CB -0.513 27.464 27.740 0.395 0.000 2.050 206 C HN 0.428 nan 8.230 nan 0.000 0.493 207 K N 1.324 121.794 120.400 0.117 0.000 2.015 207 K HA -0.220 4.100 4.320 0.000 0.000 0.220 207 K C -0.562 176.104 176.600 0.110 0.000 1.055 207 K CA 2.460 58.788 56.287 0.070 0.000 0.951 207 K CB -1.350 31.173 32.500 0.038 0.000 0.725 207 K HN 0.335 nan 8.250 nan 0.000 0.449 208 P HA -0.165 nan 4.420 nan 0.000 0.216 208 P C 1.732 179.083 177.300 0.085 0.000 1.153 208 P CA 0.999 64.137 63.100 0.064 0.000 0.848 208 P CB -0.129 31.590 31.700 0.032 0.000 0.787 209 L N 0.008 121.312 121.223 0.136 0.000 1.989 209 L HA -0.188 4.153 4.340 0.000 0.000 0.211 209 L C 2.821 179.830 176.870 0.232 0.000 1.071 209 L CA 1.946 56.891 54.840 0.174 0.000 0.749 209 L CB -1.777 40.443 42.059 0.268 0.000 0.890 209 L HN 0.045 nan 8.230 nan 0.000 0.431 210 H N -0.304 118.868 119.070 0.170 0.000 2.290 210 H HA -0.244 4.312 4.556 0.000 0.000 0.298 210 H C 2.100 177.432 175.328 0.007 0.000 1.087 210 H CA 2.187 58.258 56.048 0.040 0.000 1.291 210 H CB -0.079 29.558 29.762 -0.209 0.000 1.369 210 H HN 0.599 nan 8.280 nan 0.000 0.492 211 E N 0.080 120.274 120.200 -0.011 0.000 2.130 211 E HA -0.177 4.174 4.350 0.000 0.000 0.196 211 E C 2.439 178.981 176.600 -0.098 0.000 0.998 211 E CA 1.132 57.485 56.400 -0.079 0.000 0.806 211 E CB -0.040 29.677 29.700 0.029 0.000 0.738 211 E HN 0.385 nan 8.360 nan 0.000 0.459 212 L N 0.850 122.044 121.223 -0.047 0.000 2.023 212 L HA -0.094 4.246 4.340 0.000 0.000 0.205 212 L C 2.164 178.992 176.870 -0.070 0.000 1.073 212 L CA 1.410 56.221 54.840 -0.048 0.000 0.745 212 L CB -0.488 41.554 42.059 -0.029 0.000 0.900 212 L HN 0.164 nan 8.230 nan 0.000 0.435 213 I N -0.768 119.765 120.570 -0.062 0.000 2.087 213 I HA -0.409 3.761 4.170 0.000 0.000 0.240 213 I C 2.572 178.627 176.117 -0.105 0.000 1.054 213 I CA 1.973 63.234 61.300 -0.065 0.000 1.311 213 I CB -0.406 37.599 38.000 0.008 0.000 1.024 213 I HN 0.319 nan 8.210 nan 0.000 0.402 214 M N -0.458 119.024 119.600 -0.196 0.000 2.116 214 M HA -0.340 4.140 4.480 0.000 0.000 0.255 214 M C 2.364 178.596 176.300 -0.114 0.000 1.075 214 M CA 2.046 57.228 55.300 -0.196 0.000 1.087 214 M CB -1.008 31.397 32.600 -0.326 0.000 1.340 214 M HN 0.350 nan 8.290 nan 0.000 0.402 215 Q N 0.047 119.787 119.800 -0.100 0.000 2.002 215 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 215 Q C 2.038 178.005 176.000 -0.054 0.000 0.988 215 Q CA 1.374 57.138 55.803 -0.066 0.000 0.843 215 Q CB -0.180 28.524 28.738 -0.056 0.000 0.908 215 Q HN 0.280 nan 8.270 nan 0.000 0.420 216 L N 0.255 121.444 121.223 -0.056 0.000 2.081 216 L HA -0.217 4.123 4.340 0.000 0.000 0.212 216 L C 2.070 178.915 176.870 -0.042 0.000 1.080 216 L CA 1.662 56.474 54.840 -0.048 0.000 0.754 216 L CB -1.001 41.026 42.059 -0.054 0.000 0.893 216 L HN 0.329 nan 8.230 nan 0.000 0.433 217 L N -0.590 120.606 121.223 -0.045 0.000 2.072 217 L HA -0.152 4.188 4.340 0.000 0.000 0.205 217 L C 2.746 179.598 176.870 -0.029 0.000 1.079 217 L CA 1.363 56.184 54.840 -0.033 0.000 0.752 217 L CB -0.907 41.135 42.059 -0.029 0.000 0.906 217 L HN 0.352 nan 8.230 nan 0.000 0.436 218 E N 0.613 120.792 120.200 -0.035 0.000 2.401 218 E HA -0.184 4.166 4.350 0.000 0.000 0.199 218 E C 1.976 178.562 176.600 -0.024 0.000 1.023 218 E CA 1.331 57.714 56.400 -0.029 0.000 0.859 218 E CB -1.021 28.659 29.700 -0.033 0.000 0.780 218 E HN 0.680 nan 8.360 nan 0.000 0.523 219 E N 0.033 120.217 120.200 -0.026 0.000 2.028 219 E HA 0.044 4.394 4.350 0.000 0.000 0.191 219 E C 1.353 177.941 176.600 -0.019 0.000 0.988 219 E CA 1.351 57.737 56.400 -0.023 0.000 0.799 219 E CB -0.208 29.477 29.700 -0.025 0.000 0.755 219 E HN 0.511 nan 8.360 nan 0.000 0.447 220 T N 0.171 114.714 114.554 -0.018 0.000 3.071 220 T HA 0.502 4.852 4.350 0.000 0.000 0.311 220 T C -2.510 172.181 174.700 -0.015 0.000 1.042 220 T CA -0.437 61.653 62.100 -0.015 0.000 1.028 220 T CB 2.252 71.111 68.868 -0.015 0.000 1.068 220 T HN 0.210 nan 8.240 nan 0.000 0.451 221 P HA 0.318 nan 4.420 nan 0.000 0.291 221 P C -0.145 177.147 177.300 -0.013 0.000 1.388 221 P CA -0.092 63.001 63.100 -0.012 0.000 1.061 221 P CB 0.805 32.499 31.700 -0.011 0.000 1.534 222 E N 1.318 121.511 120.200 -0.012 0.000 1.998 222 E HA 0.399 4.749 4.350 0.000 0.000 0.257 222 E C -0.088 176.505 176.600 -0.012 0.000 1.038 222 E CA 0.005 56.398 56.400 -0.012 0.000 0.869 222 E CB 0.362 30.056 29.700 -0.010 0.000 1.135 222 E HN 0.256 nan 8.360 nan 0.000 0.430 223 E N 0.000 120.192 120.200 -0.014 0.000 2.725 223 E HA 0.000 4.350 4.350 0.000 0.000 0.291 223 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 223 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440