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 1nut_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRIPVVLLAC GSFNPITNMH LRMFEVARDH LHQTGMYQVI QGIISPVNDT DATA SEQUENCE YGKKDLAASH HRVAMARLAL QTSDWIRVDP WESEQAQWME TVKVLRHHHS DATA SEQUENCE KLLXXXXXXX XXXXXXXXXX XXXAVPELKL LCGADVLKTF QTPNLWKDAH DATA SEQUENCE IQEIVEKFGL VCVGRVSHDP KGYIAESPIL RMHQHNIHLA KEPVQNEISA DATA SEQUENCE TYIRRALGQG QSVKYLIPDA VITYIKDHGL YT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.561 174.600 -0.065 0.000 1.055 3 S CA 0.000 58.170 58.200 -0.051 0.000 1.107 3 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 4 R N 0.091 120.552 120.500 -0.065 0.000 2.459 4 R HA 0.599 4.930 4.340 -0.015 0.000 0.281 4 R C -0.544 175.737 176.300 -0.032 0.000 1.050 4 R CA -0.545 55.509 56.100 -0.077 0.000 1.055 4 R CB 0.565 30.821 30.300 -0.073 0.000 1.045 4 R HN 0.538 nan 8.270 nan 0.000 0.495 5 I N 4.367 124.918 120.570 -0.032 0.000 2.471 5 I HA 0.113 4.274 4.170 -0.015 0.000 0.286 5 I C -1.949 174.258 176.117 0.150 0.000 1.079 5 I CA -1.979 59.361 61.300 0.067 0.000 1.398 5 I CB 0.965 39.034 38.000 0.114 0.000 1.403 5 I HN 0.232 nan 8.210 nan 0.000 0.530 6 P HA 0.181 nan 4.420 nan 0.000 0.276 6 P C -0.901 176.488 177.300 0.148 0.000 1.230 6 P CA -0.101 63.069 63.100 0.118 0.000 0.776 6 P CB 0.963 32.712 31.700 0.080 0.000 0.888 7 V N 4.011 124.012 119.914 0.145 0.000 2.789 7 V HA 0.394 4.505 4.120 -0.015 0.000 0.311 7 V C -0.208 175.963 176.094 0.127 0.000 1.073 7 V CA -0.722 61.651 62.300 0.120 0.000 0.921 7 V CB 2.643 34.501 31.823 0.057 0.000 1.009 7 V HN 0.190 nan 8.190 nan 0.000 0.426 8 V N 5.330 125.320 119.914 0.127 0.000 2.495 8 V HA 0.521 4.632 4.120 -0.015 0.000 0.298 8 V C -0.408 175.768 176.094 0.137 0.000 1.031 8 V CA -0.544 61.843 62.300 0.145 0.000 0.871 8 V CB 1.838 33.731 31.823 0.116 0.000 0.988 8 V HN 0.627 nan 8.190 nan 0.000 0.432 9 L N 5.399 126.737 121.223 0.192 0.000 2.295 9 L HA 0.584 4.915 4.340 -0.015 0.000 0.285 9 L C -0.717 176.241 176.870 0.146 0.000 1.035 9 L CA -0.577 54.356 54.840 0.156 0.000 0.806 9 L CB 1.581 43.768 42.059 0.213 0.000 1.214 9 L HN 0.456 nan 8.230 nan 0.000 0.426 10 L N 3.913 125.166 121.223 0.049 0.000 2.325 10 L HA 0.753 5.084 4.340 -0.015 0.000 0.281 10 L C -0.356 176.527 176.870 0.022 0.000 1.004 10 L CA -0.180 54.671 54.840 0.019 0.000 0.823 10 L CB 1.473 43.501 42.059 -0.053 0.000 1.236 10 L HN 0.623 nan 8.230 nan 0.000 0.415 11 A N 5.031 127.918 122.820 0.112 0.000 2.273 11 A HA 0.672 4.983 4.320 -0.015 0.000 0.315 11 A C -0.445 177.308 177.584 0.281 0.000 1.256 11 A CA -0.460 51.667 52.037 0.150 0.000 0.851 11 A CB 0.425 19.553 19.000 0.212 0.000 1.172 11 A HN 0.795 nan 8.150 nan 0.000 0.508 12 C N 1.425 120.847 119.300 0.202 0.000 2.358 12 C HA 1.016 5.467 4.460 -0.015 0.000 0.354 12 C C 1.004 176.028 174.990 0.056 0.000 1.183 12 C CA 0.811 59.949 59.018 0.200 0.000 2.150 12 C CB 1.030 28.834 27.740 0.107 0.000 2.361 12 C HN 1.492 nan 8.230 nan 0.000 0.535 13 G N 0.835 109.587 108.800 -0.081 0.000 2.359 13 G HA2 0.242 4.193 3.960 -0.015 0.000 0.293 13 G HA3 0.242 4.193 3.960 -0.015 0.000 0.293 13 G C 0.238 174.835 174.900 -0.504 0.000 1.300 13 G CA 0.249 45.046 45.100 -0.506 0.000 0.888 13 G HN 0.519 nan 8.290 nan 0.000 0.541 14 S N -0.968 114.419 115.700 -0.522 0.000 2.362 14 S HA 0.205 4.666 4.470 -0.015 0.000 0.221 14 S C 0.797 175.327 174.600 -0.117 0.000 1.032 14 S CA 1.265 59.340 58.200 -0.209 0.000 0.973 14 S CB -0.398 62.755 63.200 -0.077 0.000 0.849 14 S HN 1.194 nan 8.310 nan 0.000 0.465 15 F N 1.732 121.626 119.950 -0.093 0.000 2.797 15 F HA -0.173 4.345 4.527 -0.015 0.000 0.273 15 F C 0.453 176.291 175.800 0.063 0.000 1.020 15 F CA 0.193 58.141 58.000 -0.087 0.000 0.961 15 F CB -2.006 36.922 39.000 -0.120 0.000 1.020 15 F HN 0.292 nan 8.300 nan 0.000 0.840 16 N N 1.769 120.580 118.700 0.186 0.000 2.818 16 N HA 0.228 4.959 4.740 -0.015 0.000 0.301 16 N C -2.691 172.862 175.510 0.071 0.000 1.821 16 N CA -1.356 51.823 53.050 0.216 0.000 0.930 16 N CB 1.364 39.959 38.487 0.180 0.000 1.263 16 N HN 0.105 nan 8.380 nan 0.000 0.487 17 P HA 0.256 nan 4.420 nan 0.000 0.284 17 P C 0.007 177.466 177.300 0.265 0.000 1.287 17 P CA -0.623 62.587 63.100 0.183 0.000 0.824 17 P CB 1.921 33.702 31.700 0.135 0.000 1.180 18 I N 0.751 121.498 120.570 0.296 0.000 2.692 18 I HA 0.108 4.269 4.170 -0.015 0.000 0.284 18 I C 0.430 176.738 176.117 0.318 0.000 1.159 18 I CA 0.557 62.132 61.300 0.458 0.000 1.423 18 I CB 0.672 38.802 38.000 0.217 0.000 1.380 18 I HN 0.488 nan 8.210 nan 0.000 0.580 19 T N 2.508 117.261 114.554 0.332 0.000 2.926 19 T HA 0.340 4.681 4.350 -0.015 0.000 0.289 19 T C 0.802 175.524 174.700 0.036 0.000 1.054 19 T CA -0.851 61.268 62.100 0.031 0.000 1.015 19 T CB 1.320 70.074 68.868 -0.190 0.000 1.167 19 T HN 0.580 nan 8.240 nan 0.000 0.526 20 N N 0.167 118.878 118.700 0.019 0.000 2.289 20 N HA -0.098 4.633 4.740 -0.015 0.000 0.184 20 N C 2.286 177.821 175.510 0.042 0.000 1.016 20 N CA 1.886 54.963 53.050 0.045 0.000 0.872 20 N CB -0.799 37.719 38.487 0.051 0.000 0.973 20 N HN 0.834 nan 8.380 nan 0.000 0.433 21 M N -0.136 119.448 119.600 -0.028 0.000 2.200 21 M HA -0.029 4.442 4.480 -0.015 0.000 0.265 21 M C 2.066 178.402 176.300 0.059 0.000 1.066 21 M CA 1.620 56.907 55.300 -0.022 0.000 1.127 21 M CB -1.737 30.805 32.600 -0.097 0.000 1.379 21 M HN 0.290 nan 8.290 nan 0.000 0.420 22 H N 0.229 119.392 119.070 0.155 0.000 2.387 22 H HA 0.006 4.555 4.556 -0.012 0.000 0.299 22 H C 2.039 177.538 175.328 0.285 0.000 1.090 22 H CA 1.633 57.829 56.048 0.246 0.000 1.332 22 H CB -0.123 29.866 29.762 0.379 0.000 1.386 22 H HN 0.569 nan 8.280 nan 0.000 0.516 23 L N -0.070 121.339 121.223 0.310 0.000 2.072 23 L HA -0.105 4.226 4.340 -0.015 0.000 0.205 23 L C 2.616 179.640 176.870 0.256 0.000 1.079 23 L CA 0.760 55.739 54.840 0.231 0.000 0.752 23 L CB -0.170 41.943 42.059 0.091 0.000 0.906 23 L HN 0.110 nan 8.230 nan 0.000 0.436 24 R N 0.789 121.403 120.500 0.189 0.000 2.105 24 R HA -0.204 4.127 4.340 -0.015 0.000 0.239 24 R C 2.260 178.670 176.300 0.184 0.000 1.135 24 R CA 1.663 57.861 56.100 0.164 0.000 0.967 24 R CB -0.540 29.824 30.300 0.107 0.000 0.861 24 R HN 0.285 nan 8.270 nan 0.000 0.442 25 M N -0.833 118.875 119.600 0.180 0.000 2.106 25 M HA -0.209 4.262 4.480 -0.015 0.000 0.259 25 M C 1.336 177.686 176.300 0.083 0.000 1.068 25 M CA 1.892 57.249 55.300 0.097 0.000 1.100 25 M CB -0.189 32.448 32.600 0.061 0.000 1.351 25 M HN 0.203 nan 8.290 nan 0.000 0.404 26 F N 0.808 120.836 119.950 0.130 0.000 2.113 26 F HA -0.188 4.331 4.527 -0.014 0.000 0.297 26 F C 2.561 178.588 175.800 0.378 0.000 1.103 26 F CA 1.415 59.542 58.000 0.212 0.000 1.248 26 F CB -0.526 38.489 39.000 0.025 0.000 0.999 26 F HN 0.175 nan 8.300 nan 0.000 0.475 27 E N 0.118 120.627 120.200 0.516 0.000 2.077 27 E HA -0.156 4.186 4.350 -0.015 0.000 0.193 27 E C 2.570 179.285 176.600 0.191 0.000 0.989 27 E CA 1.273 57.902 56.400 0.381 0.000 0.800 27 E CB -0.893 28.975 29.700 0.280 0.000 0.746 27 E HN 0.231 nan 8.360 nan 0.000 0.452 28 V N 1.712 121.719 119.914 0.155 0.000 2.343 28 V HA -0.247 3.864 4.120 -0.015 0.000 0.247 28 V C 2.471 178.614 176.094 0.083 0.000 1.051 28 V CA 1.819 64.177 62.300 0.095 0.000 1.036 28 V CB -0.855 31.010 31.823 0.070 0.000 0.654 28 V HN 0.253 nan 8.190 nan 0.000 0.451 29 A N 0.013 122.878 122.820 0.076 0.000 1.902 29 A HA -0.263 4.049 4.320 -0.015 0.000 0.217 29 A C 2.399 179.992 177.584 0.014 0.000 1.181 29 A CA 2.116 54.181 52.037 0.047 0.000 0.623 29 A CB -0.566 18.434 19.000 -0.001 0.000 0.818 29 A HN 0.504 nan 8.150 nan 0.000 0.443 30 R N -0.419 120.067 120.500 -0.024 0.000 2.073 30 R HA -0.169 4.162 4.340 -0.015 0.000 0.234 30 R C 1.484 177.535 176.300 -0.416 0.000 1.134 30 R CA 1.883 57.787 56.100 -0.327 0.000 0.952 30 R CB -0.368 29.591 30.300 -0.569 0.000 0.850 30 R HN 0.413 nan 8.270 nan 0.000 0.433 31 D N -0.671 119.620 120.400 -0.182 0.000 2.144 31 D HA -0.183 4.448 4.640 -0.015 0.000 0.199 31 D C 1.720 178.010 176.300 -0.017 0.000 0.984 31 D CA 1.473 55.423 54.000 -0.083 0.000 0.834 31 D CB -0.353 40.449 40.800 0.004 0.000 0.955 31 D HN 0.437 nan 8.370 nan 0.000 0.465 32 H N 0.429 119.473 119.070 -0.043 0.000 2.293 32 H HA 0.008 4.556 4.556 -0.013 0.000 0.300 32 H C 2.188 177.526 175.328 0.018 0.000 1.082 32 H CA 1.305 57.354 56.048 0.001 0.000 1.308 32 H CB -0.387 29.380 29.762 0.007 0.000 1.375 32 H HN 0.036 nan 8.280 nan 0.000 0.495 33 L N -0.568 120.615 121.223 -0.066 0.000 2.083 33 L HA -0.219 4.112 4.340 -0.015 0.000 0.209 33 L C 2.401 179.336 176.870 0.108 0.000 1.083 33 L CA 1.723 56.536 54.840 -0.045 0.000 0.752 33 L CB -0.604 41.384 42.059 -0.117 0.000 0.899 33 L HN 0.543 nan 8.230 nan 0.000 0.433 34 H N -0.974 118.074 119.070 -0.037 0.000 2.389 34 H HA -0.171 4.377 4.556 -0.014 0.000 0.299 34 H C 2.272 177.563 175.328 -0.061 0.000 1.081 34 H CA 0.779 56.802 56.048 -0.040 0.000 1.345 34 H CB 0.219 29.943 29.762 -0.063 0.000 1.393 34 H HN 0.368 nan 8.280 nan 0.000 0.520 35 Q N 0.036 119.858 119.800 0.037 0.000 2.291 35 Q HA -0.107 4.224 4.340 -0.015 0.000 0.205 35 Q C 2.329 178.293 176.000 -0.059 0.000 0.970 35 Q CA 1.651 57.438 55.803 -0.026 0.000 0.876 35 Q CB 0.187 28.894 28.738 -0.053 0.000 0.935 35 Q HN 0.526 nan 8.270 nan 0.000 0.455 36 T N -4.082 110.424 114.554 -0.079 0.000 3.072 36 T HA 0.050 4.391 4.350 -0.015 0.000 0.266 36 T C 1.564 176.237 174.700 -0.045 0.000 1.127 36 T CA 0.736 62.807 62.100 -0.049 0.000 1.107 36 T CB -0.054 68.832 68.868 0.030 0.000 0.910 36 T HN 0.435 nan 8.240 nan 0.000 0.513 37 G N 2.040 110.816 108.800 -0.041 0.000 2.184 37 G HA2 -0.356 3.595 3.960 -0.015 0.000 0.264 37 G HA3 -0.356 3.595 3.960 -0.015 0.000 0.264 37 G C 0.785 175.610 174.900 -0.124 0.000 0.975 37 G CA 0.688 45.746 45.100 -0.069 0.000 0.642 37 G HN 0.796 nan 8.290 nan 0.000 0.536 38 M N -2.230 117.243 119.600 -0.211 0.000 2.313 38 M HA 0.621 5.093 4.480 -0.015 0.000 0.273 38 M C 0.079 176.042 176.300 -0.562 0.000 1.049 38 M CA -0.223 54.837 55.300 -0.400 0.000 1.004 38 M CB 0.472 32.764 32.600 -0.512 0.000 1.461 38 M HN 0.059 nan 8.290 nan 0.000 0.514 39 Y N 1.101 121.397 120.300 -0.007 0.000 2.536 39 Y HA 0.618 5.159 4.550 -0.014 0.000 0.347 39 Y C -0.599 175.336 175.900 0.059 0.000 1.000 39 Y CA -1.026 57.085 58.100 0.018 0.000 1.051 39 Y CB 1.619 40.079 38.460 -0.001 0.000 1.259 39 Y HN 0.124 nan 8.280 nan 0.000 0.468 40 Q N 1.530 121.469 119.800 0.231 0.000 2.337 40 Q HA 0.589 4.920 4.340 -0.015 0.000 0.264 40 Q C -2.050 174.092 176.000 0.237 0.000 1.007 40 Q CA -0.617 55.279 55.803 0.155 0.000 0.727 40 Q CB 1.380 30.123 28.738 0.008 0.000 1.256 40 Q HN 0.604 nan 8.270 nan 0.000 0.467 41 V N 6.970 127.109 119.914 0.374 0.000 2.439 41 V HA 0.081 4.192 4.120 -0.015 0.000 0.271 41 V C 1.158 177.319 176.094 0.112 0.000 1.040 41 V CA 0.242 62.621 62.300 0.132 0.000 1.002 41 V CB 0.321 32.072 31.823 -0.120 0.000 1.000 41 V HN 0.889 nan 8.190 nan 0.000 0.477 42 I N 1.534 122.192 120.570 0.146 0.000 3.854 42 I HA 0.406 4.567 4.170 -0.015 0.000 0.312 42 I C 0.589 176.846 176.117 0.234 0.000 1.273 42 I CA 0.407 61.795 61.300 0.147 0.000 1.298 42 I CB 0.316 38.381 38.000 0.108 0.000 1.071 42 I HN 0.671 nan 8.210 nan 0.000 0.428 43 Q N 0.682 120.680 119.800 0.329 0.000 2.594 43 Q HA 0.579 4.910 4.340 -0.015 0.000 0.278 43 Q C -1.583 174.646 176.000 0.383 0.000 0.961 43 Q CA -0.639 55.377 55.803 0.356 0.000 0.844 43 Q CB 2.222 31.055 28.738 0.160 0.000 1.475 43 Q HN 0.311 nan 8.270 nan 0.000 0.389 44 G N 2.278 111.152 108.800 0.124 0.000 2.566 44 G HA2 0.718 4.670 3.960 -0.015 0.000 0.311 44 G HA3 0.718 4.670 3.960 -0.015 0.000 0.311 44 G C -1.179 173.596 174.900 -0.208 0.000 1.322 44 G CA -0.482 44.604 45.100 -0.023 0.000 0.969 44 G HN 0.505 nan 8.290 nan 0.000 0.490 45 I N 2.699 123.251 120.570 -0.030 0.000 2.447 45 I HA 0.304 4.465 4.170 -0.015 0.000 0.287 45 I C -0.643 175.422 176.117 -0.087 0.000 1.023 45 I CA -0.851 60.358 61.300 -0.151 0.000 1.083 45 I CB 2.148 40.026 38.000 -0.204 0.000 1.245 45 I HN 0.115 nan 8.210 nan 0.000 0.434 46 I N 4.619 125.033 120.570 -0.259 0.000 2.315 46 I HA 0.185 4.346 4.170 -0.015 0.000 0.291 46 I C 0.351 176.322 176.117 -0.243 0.000 1.006 46 I CA 0.102 61.197 61.300 -0.341 0.000 1.265 46 I CB 1.415 39.021 38.000 -0.657 0.000 1.387 46 I HN 0.468 nan 8.210 nan 0.000 0.475 47 S N 8.991 124.650 115.700 -0.067 0.000 2.532 47 S HA 0.489 4.950 4.470 -0.015 0.000 0.256 47 S C -2.515 172.209 174.600 0.206 0.000 1.298 47 S CA -1.372 56.870 58.200 0.069 0.000 1.166 47 S CB 0.574 63.847 63.200 0.122 0.000 1.022 47 S HN 0.253 nan 8.310 nan 0.000 0.480 48 P HA 0.036 nan 4.420 nan 0.000 0.268 48 P C -0.091 177.312 177.300 0.171 0.000 1.204 48 P CA -0.213 63.061 63.100 0.289 0.000 0.768 48 P CB 0.599 32.403 31.700 0.173 0.000 0.842 49 V N 3.915 123.915 119.914 0.143 0.000 2.963 49 V HA 0.020 4.131 4.120 -0.015 0.000 0.306 49 V C 0.804 176.973 176.094 0.124 0.000 1.077 49 V CA -0.284 62.077 62.300 0.101 0.000 1.124 49 V CB 0.393 32.223 31.823 0.012 0.000 0.987 49 V HN 0.602 nan 8.190 nan 0.000 0.487 50 N N 3.583 122.371 118.700 0.148 0.000 2.416 50 N HA -0.029 4.702 4.740 -0.015 0.000 0.246 50 N C 0.505 176.113 175.510 0.164 0.000 1.260 50 N CA 0.006 53.130 53.050 0.124 0.000 0.897 50 N CB 0.892 39.459 38.487 0.134 0.000 1.110 50 N HN 0.702 nan 8.380 nan 0.000 0.439 51 D N 0.639 121.100 120.400 0.102 0.000 2.264 51 D HA -0.110 4.521 4.640 -0.015 0.000 0.208 51 D C 1.510 177.864 176.300 0.090 0.000 0.966 51 D CA 1.223 55.277 54.000 0.091 0.000 0.864 51 D CB -0.099 40.731 40.800 0.049 0.000 0.933 51 D HN 0.725 nan 8.370 nan 0.000 0.499 52 T N -2.146 112.475 114.554 0.111 0.000 3.085 52 T HA -0.142 4.200 4.350 -0.015 0.000 0.263 52 T C 0.975 175.722 174.700 0.078 0.000 1.127 52 T CA -0.213 61.939 62.100 0.087 0.000 1.103 52 T CB -0.507 68.422 68.868 0.101 0.000 0.921 52 T HN 0.024 nan 8.240 nan 0.000 0.510 53 Y N 3.009 123.309 120.300 -0.001 0.000 2.578 53 Y HA 0.384 4.924 4.550 -0.016 0.000 0.339 53 Y C 1.249 177.015 175.900 -0.223 0.000 1.231 53 Y CA 0.371 58.350 58.100 -0.202 0.000 1.461 53 Y CB -0.287 38.055 38.460 -0.196 0.000 1.323 53 Y HN 0.590 nan 8.280 nan 0.000 0.590 54 G N 5.005 112.914 108.800 -1.486 0.000 2.625 54 G HA2 -0.347 3.604 3.960 -0.015 0.000 0.311 54 G HA3 -0.347 3.604 3.960 -0.015 0.000 0.311 54 G C 0.552 175.128 174.900 -0.540 0.000 1.324 54 G CA 0.591 44.969 45.100 -1.204 0.000 0.918 54 G HN 0.830 nan 8.290 nan 0.000 0.556 55 K N -0.031 120.122 120.400 -0.411 0.000 2.078 55 K HA 0.090 4.401 4.320 -0.015 0.000 0.203 55 K C 1.390 177.896 176.600 -0.155 0.000 1.043 55 K CA 0.618 56.767 56.287 -0.230 0.000 0.960 55 K CB 0.003 32.392 32.500 -0.186 0.000 0.761 55 K HN 0.410 nan 8.250 nan 0.000 0.448 56 K N 2.266 122.583 120.400 -0.138 0.000 2.550 56 K HA -0.098 4.213 4.320 -0.015 0.000 0.280 56 K C -0.493 176.086 176.600 -0.036 0.000 0.987 56 K CA 0.350 56.600 56.287 -0.062 0.000 1.048 56 K CB 0.266 32.748 32.500 -0.030 0.000 0.879 56 K HN 0.026 nan 8.250 nan 0.000 0.491 57 D N 4.191 124.588 120.400 -0.005 0.000 2.365 57 D HA 0.151 4.782 4.640 -0.015 0.000 0.237 57 D C -0.499 175.835 176.300 0.056 0.000 1.190 57 D CA -0.245 53.763 54.000 0.014 0.000 0.867 57 D CB 0.317 41.124 40.800 0.012 0.000 1.050 57 D HN 0.230 nan 8.370 nan 0.000 0.491 58 L N 2.230 123.495 121.223 0.070 0.000 2.379 58 L HA 0.621 4.952 4.340 -0.015 0.000 0.269 58 L C 0.969 177.903 176.870 0.107 0.000 1.084 58 L CA -1.486 53.423 54.840 0.116 0.000 0.802 58 L CB 1.145 43.279 42.059 0.124 0.000 1.175 58 L HN 0.351 nan 8.230 nan 0.000 0.448 59 A N 1.408 124.308 122.820 0.133 0.000 2.507 59 A HA 0.449 4.760 4.320 -0.015 0.000 0.235 59 A C 0.551 178.207 177.584 0.122 0.000 1.070 59 A CA 0.074 52.150 52.037 0.065 0.000 0.768 59 A CB 0.100 19.091 19.000 -0.015 0.000 1.011 59 A HN 0.857 nan 8.150 nan 0.000 0.502 60 A N 1.243 124.150 122.820 0.147 0.000 2.561 60 A HA 0.358 4.669 4.320 -0.015 0.000 0.234 60 A C 1.634 179.260 177.584 0.071 0.000 1.055 60 A CA 0.479 52.562 52.037 0.077 0.000 0.756 60 A CB -0.281 18.715 19.000 -0.007 0.000 0.986 60 A HN 2.022 nan 8.150 nan 0.000 0.505 61 S N 1.052 116.781 115.700 0.048 0.000 2.419 61 S HA -0.280 4.181 4.470 -0.015 0.000 0.235 61 S C 1.655 176.252 174.600 -0.006 0.000 1.019 61 S CA 1.836 60.059 58.200 0.039 0.000 0.982 61 S CB -0.748 62.470 63.200 0.030 0.000 0.789 61 S HN 1.012 nan 8.310 nan 0.000 0.490 62 H N 1.614 120.608 119.070 -0.126 0.000 2.352 62 H HA -0.143 4.404 4.556 -0.015 0.000 0.299 62 H C 2.143 177.372 175.328 -0.165 0.000 1.097 62 H CA 2.396 58.334 56.048 -0.183 0.000 1.311 62 H CB -0.345 29.240 29.762 -0.294 0.000 1.377 62 H HN 0.513 nan 8.280 nan 0.000 0.504 63 H N -0.059 119.018 119.070 0.012 0.000 2.395 63 H HA 0.041 4.588 4.556 -0.015 0.000 0.299 63 H C 2.455 177.681 175.328 -0.171 0.000 1.070 63 H CA 1.255 57.270 56.048 -0.055 0.000 1.356 63 H CB -0.051 29.780 29.762 0.115 0.000 1.401 63 H HN 0.388 nan 8.280 nan 0.000 0.524 64 R N 0.130 120.667 120.500 0.061 0.000 2.092 64 R HA -0.056 4.275 4.340 -0.015 0.000 0.231 64 R C 2.412 178.672 176.300 -0.066 0.000 1.119 64 R CA 0.907 57.035 56.100 0.047 0.000 0.970 64 R CB -0.153 30.223 30.300 0.127 0.000 0.864 64 R HN 0.058 nan 8.270 nan 0.000 0.440 65 V N 0.917 120.758 119.914 -0.122 0.000 2.358 65 V HA -0.217 3.894 4.120 -0.015 0.000 0.246 65 V C 2.403 178.340 176.094 -0.263 0.000 1.047 65 V CA 1.933 64.127 62.300 -0.175 0.000 1.035 65 V CB -0.546 31.176 31.823 -0.169 0.000 0.658 65 V HN 0.395 nan 8.190 nan 0.000 0.452 66 A N -0.581 122.010 122.820 -0.381 0.000 1.902 66 A HA -0.229 4.082 4.320 -0.015 0.000 0.217 66 A C 2.235 179.515 177.584 -0.506 0.000 1.181 66 A CA 2.142 53.883 52.037 -0.494 0.000 0.623 66 A CB -0.463 18.098 19.000 -0.733 0.000 0.818 66 A HN 0.486 nan 8.150 nan 0.000 0.443 67 M N -0.597 118.695 119.600 -0.513 0.000 2.159 67 M HA -0.144 4.327 4.480 -0.015 0.000 0.263 67 M C 2.527 178.711 176.300 -0.194 0.000 1.063 67 M CA 1.386 56.489 55.300 -0.328 0.000 1.110 67 M CB -0.428 32.077 32.600 -0.158 0.000 1.374 67 M HN 0.497 nan 8.290 nan 0.000 0.411 68 A N 0.389 123.093 122.820 -0.193 0.000 1.898 68 A HA -0.191 4.121 4.320 -0.015 0.000 0.216 68 A C 2.148 179.604 177.584 -0.214 0.000 1.181 68 A CA 1.819 53.729 52.037 -0.212 0.000 0.620 68 A CB -0.736 18.095 19.000 -0.283 0.000 0.819 68 A HN 0.472 nan 8.150 nan 0.000 0.442 69 R N -0.255 120.119 120.500 -0.210 0.000 2.083 69 R HA -0.114 4.217 4.340 -0.015 0.000 0.237 69 R C 1.953 178.167 176.300 -0.143 0.000 1.137 69 R CA 1.808 57.803 56.100 -0.176 0.000 0.951 69 R CB -0.455 29.747 30.300 -0.162 0.000 0.851 69 R HN 0.507 nan 8.270 nan 0.000 0.434 70 L N 0.207 121.346 121.223 -0.140 0.000 2.046 70 L HA -0.100 4.231 4.340 -0.015 0.000 0.208 70 L C 2.749 179.576 176.870 -0.073 0.000 1.077 70 L CA 1.242 56.031 54.840 -0.084 0.000 0.747 70 L CB -0.539 41.482 42.059 -0.063 0.000 0.896 70 L HN 0.344 nan 8.230 nan 0.000 0.432 71 A N -0.021 122.744 122.820 -0.091 0.000 1.933 71 A HA -0.126 4.185 4.320 -0.015 0.000 0.218 71 A C 2.095 179.616 177.584 -0.104 0.000 1.175 71 A CA 1.355 53.346 52.037 -0.077 0.000 0.628 71 A CB -0.591 18.363 19.000 -0.076 0.000 0.814 71 A HN 0.416 nan 8.150 nan 0.000 0.444 72 L N -0.816 120.317 121.223 -0.150 0.000 2.591 72 L HA 0.009 4.340 4.340 -0.015 0.000 0.228 72 L C 2.270 179.059 176.870 -0.136 0.000 1.133 72 L CA 0.168 54.896 54.840 -0.187 0.000 0.880 72 L CB -0.136 41.764 42.059 -0.266 0.000 1.033 72 L HN 0.337 nan 8.230 nan 0.000 0.450 73 Q N 0.716 120.461 119.800 -0.091 0.000 2.181 73 Q HA -0.170 4.161 4.340 -0.015 0.000 0.205 73 Q C 2.012 177.987 176.000 -0.043 0.000 0.980 73 Q CA 2.037 57.804 55.803 -0.059 0.000 0.862 73 Q CB -0.192 28.525 28.738 -0.036 0.000 0.905 73 Q HN 0.493 nan 8.270 nan 0.000 0.429 74 T N -3.087 111.444 114.554 -0.038 0.000 3.235 74 T HA 0.266 4.607 4.350 -0.015 0.000 0.251 74 T C 0.419 175.112 174.700 -0.011 0.000 1.060 74 T CA 0.134 62.226 62.100 -0.012 0.000 0.949 74 T CB 0.135 69.006 68.868 0.005 0.000 1.020 74 T HN 0.071 nan 8.240 nan 0.000 0.564 75 S N 1.811 117.477 115.700 -0.057 0.000 2.475 75 S HA 0.393 4.854 4.470 -0.015 0.000 0.298 75 S C 0.365 174.950 174.600 -0.024 0.000 1.119 75 S CA -0.660 57.499 58.200 -0.068 0.000 1.085 75 S CB 1.079 64.120 63.200 -0.267 0.000 1.028 75 S HN 0.468 nan 8.310 nan 0.000 0.489 76 D N 3.275 123.740 120.400 0.109 0.000 2.363 76 D HA 0.085 4.716 4.640 -0.015 0.000 0.214 76 D C 0.890 177.319 176.300 0.215 0.000 1.093 76 D CA -0.147 53.931 54.000 0.129 0.000 0.837 76 D CB -0.152 40.732 40.800 0.140 0.000 0.948 76 D HN 0.742 nan 8.370 nan 0.000 0.507 77 W N 0.039 121.310 121.300 -0.048 0.000 1.952 77 W HA 0.391 5.040 4.660 -0.017 0.000 0.236 77 W C -0.889 175.573 176.519 -0.095 0.000 0.880 77 W CA -0.499 56.819 57.345 -0.045 0.000 1.095 77 W CB -0.113 29.342 29.460 -0.008 0.000 0.933 77 W HN -0.250 nan 8.180 nan 0.000 0.553 78 I N 4.243 124.327 120.570 -0.810 0.000 2.377 78 I HA 0.460 4.621 4.170 -0.015 0.000 0.293 78 I C 0.226 176.014 176.117 -0.549 0.000 0.987 78 I CA -0.858 59.880 61.300 -0.937 0.000 1.185 78 I CB 1.654 38.820 38.000 -1.389 0.000 1.341 78 I HN -0.137 nan 8.210 nan 0.000 0.455 79 R N 4.721 124.962 120.500 -0.431 0.000 2.837 79 R HA 0.785 5.116 4.340 -0.015 0.000 0.271 79 R C -1.688 174.433 176.300 -0.299 0.000 0.993 79 R CA -0.809 55.113 56.100 -0.297 0.000 0.931 79 R CB 2.090 32.284 30.300 -0.176 0.000 1.206 79 R HN 0.362 nan 8.270 nan 0.000 0.474 80 V N 1.199 120.968 119.914 -0.241 0.000 2.567 80 V HA 0.314 4.426 4.120 -0.015 0.000 0.289 80 V C -0.977 175.047 176.094 -0.118 0.000 1.049 80 V CA -0.228 61.939 62.300 -0.221 0.000 0.969 80 V CB 1.509 33.197 31.823 -0.225 0.000 0.995 80 V HN 0.871 nan 8.190 nan 0.000 0.471 81 D N 7.052 127.413 120.400 -0.065 0.000 2.505 81 D HA 0.449 5.080 4.640 -0.015 0.000 0.250 81 D C -2.055 174.308 176.300 0.105 0.000 1.164 81 D CA -1.599 52.437 54.000 0.060 0.000 0.870 81 D CB 2.635 43.530 40.800 0.158 0.000 1.160 81 D HN 0.419 nan 8.370 nan 0.000 0.549 82 P HA -0.026 nan 4.420 nan 0.000 0.241 82 P C 1.541 178.898 177.300 0.096 0.000 1.191 82 P CA -0.063 63.073 63.100 0.061 0.000 0.771 82 P CB 0.186 31.890 31.700 0.007 0.000 0.929 83 W N 2.803 124.097 121.300 -0.010 0.000 2.290 83 W HA -0.266 4.385 4.660 -0.016 0.000 0.328 83 W C 2.356 178.798 176.519 -0.128 0.000 1.272 83 W CA 2.721 60.009 57.345 -0.095 0.000 1.262 83 W CB -0.694 28.654 29.460 -0.188 0.000 1.151 83 W HN 0.054 nan 8.180 nan 0.000 0.473 84 E N -0.195 120.057 120.200 0.086 0.000 2.085 84 E HA -0.278 4.063 4.350 -0.015 0.000 0.194 84 E C 2.198 178.656 176.600 -0.238 0.000 0.994 84 E CA 2.331 58.634 56.400 -0.163 0.000 0.801 84 E CB -0.519 29.265 29.700 0.139 0.000 0.743 84 E HN 0.327 nan 8.360 nan 0.000 0.453 85 S N -0.323 115.316 115.700 -0.101 0.000 2.481 85 S HA -0.065 4.397 4.470 -0.015 0.000 0.231 85 S C 1.426 175.947 174.600 -0.130 0.000 0.996 85 S CA 0.797 58.953 58.200 -0.073 0.000 0.942 85 S CB -0.056 63.137 63.200 -0.011 0.000 0.768 85 S HN 0.317 nan 8.310 nan 0.000 0.520 86 E N 0.634 120.704 120.200 -0.217 0.000 2.478 86 E HA 0.107 4.449 4.350 -0.015 0.000 0.194 86 E C 0.098 176.517 176.600 -0.302 0.000 1.045 86 E CA -0.027 56.242 56.400 -0.217 0.000 0.868 86 E CB 0.128 29.712 29.700 -0.193 0.000 0.885 86 E HN 0.483 nan 8.360 nan 0.000 0.505 87 Q N 0.051 119.587 119.800 -0.441 0.000 2.394 87 Q HA 0.144 4.475 4.340 -0.015 0.000 0.248 87 Q C 1.016 176.876 176.000 -0.233 0.000 0.992 87 Q CA 0.112 55.651 55.803 -0.440 0.000 0.888 87 Q CB 0.933 29.296 28.738 -0.625 0.000 1.257 87 Q HN 0.127 nan 8.270 nan 0.000 0.462 88 A N 2.632 125.347 122.820 -0.176 0.000 1.927 88 A HA -0.214 4.097 4.320 -0.015 0.000 0.220 88 A C 0.764 178.312 177.584 -0.061 0.000 1.185 88 A CA 2.158 54.137 52.037 -0.097 0.000 0.639 88 A CB -0.104 18.852 19.000 -0.074 0.000 0.820 88 A HN 0.759 nan 8.150 nan 0.000 0.451 89 Q N -4.286 115.475 119.800 -0.065 0.000 2.553 89 Q HA 0.447 4.779 4.340 -0.015 0.000 0.293 89 Q C -0.739 175.282 176.000 0.034 0.000 1.038 89 Q CA -1.173 54.641 55.803 0.017 0.000 0.777 89 Q CB 0.549 29.318 28.738 0.051 0.000 1.487 89 Q HN 0.353 nan 8.270 nan 0.000 0.426 90 W N 2.379 123.668 121.300 -0.019 0.000 2.377 90 W HA 0.181 4.832 4.660 -0.015 0.000 0.341 90 W C -0.873 175.638 176.519 -0.013 0.000 1.240 90 W CA 0.479 57.828 57.345 0.007 0.000 1.311 90 W CB 0.504 30.027 29.460 0.106 0.000 1.175 90 W HN 0.721 nan 8.180 nan 0.000 0.571 91 M N 4.681 123.615 119.600 -1.110 0.000 2.464 91 M HA 0.275 4.746 4.480 -0.015 0.000 0.308 91 M C -0.515 174.868 176.300 -1.528 0.000 1.127 91 M CA -0.618 54.074 55.300 -1.013 0.000 0.913 91 M CB 1.615 33.926 32.600 -0.482 0.000 1.689 91 M HN 0.520 nan 8.290 nan 0.000 0.445 92 E N 1.281 120.829 120.200 -1.087 0.000 2.398 92 E HA 0.059 4.400 4.350 -0.015 0.000 0.263 92 E C 0.633 177.025 176.600 -0.347 0.000 1.046 92 E CA 0.060 56.032 56.400 -0.713 0.000 0.908 92 E CB 0.814 30.351 29.700 -0.270 0.000 0.963 92 E HN 0.695 nan 8.360 nan 0.000 0.431 93 T N 1.315 115.796 114.554 -0.121 0.000 2.653 93 T HA -0.212 4.129 4.350 -0.015 0.000 0.268 93 T C 1.797 176.462 174.700 -0.058 0.000 1.035 93 T CA 1.169 63.277 62.100 0.012 0.000 1.154 93 T CB -0.107 68.925 68.868 0.273 0.000 0.862 93 T HN 0.305 nan 8.240 nan 0.000 0.441 94 V N 1.364 121.220 119.914 -0.097 0.000 2.392 94 V HA -0.228 3.883 4.120 -0.015 0.000 0.249 94 V C 2.286 178.263 176.094 -0.195 0.000 1.059 94 V CA 1.834 64.017 62.300 -0.195 0.000 1.051 94 V CB -0.417 31.205 31.823 -0.336 0.000 0.658 94 V HN 0.516 nan 8.190 nan 0.000 0.455 95 K N -0.824 119.473 120.400 -0.173 0.000 2.148 95 K HA -0.074 4.237 4.320 -0.015 0.000 0.204 95 K C 1.910 178.508 176.600 -0.003 0.000 1.050 95 K CA 1.395 57.637 56.287 -0.076 0.000 0.942 95 K CB -0.224 32.234 32.500 -0.070 0.000 0.724 95 K HN 0.445 nan 8.250 nan 0.000 0.446 96 V N 1.751 121.667 119.914 0.004 0.000 2.453 96 V HA -0.195 3.916 4.120 -0.015 0.000 0.247 96 V C 2.163 178.279 176.094 0.036 0.000 1.048 96 V CA 1.389 63.765 62.300 0.127 0.000 1.049 96 V CB -0.400 31.524 31.823 0.169 0.000 0.672 96 V HN 0.240 nan 8.190 nan 0.000 0.457 97 L N -0.465 120.654 121.223 -0.173 0.000 2.046 97 L HA -0.188 4.143 4.340 -0.015 0.000 0.208 97 L C 2.809 179.476 176.870 -0.339 0.000 1.077 97 L CA 1.754 56.313 54.840 -0.468 0.000 0.747 97 L CB -0.534 40.803 42.059 -1.204 0.000 0.896 97 L HN 0.222 nan 8.230 nan 0.000 0.432 98 R N -1.231 119.161 120.500 -0.180 0.000 2.091 98 R HA -0.232 4.100 4.340 -0.015 0.000 0.238 98 R C 2.316 178.620 176.300 0.006 0.000 1.136 98 R CA 1.735 57.890 56.100 0.091 0.000 0.959 98 R CB -0.627 29.730 30.300 0.095 0.000 0.856 98 R HN 0.402 nan 8.270 nan 0.000 0.437 99 H N 0.157 119.087 119.070 -0.234 0.000 2.290 99 H HA -0.130 4.417 4.556 -0.015 0.000 0.298 99 H C 1.906 176.922 175.328 -0.520 0.000 1.087 99 H CA 1.910 57.638 56.048 -0.534 0.000 1.291 99 H CB -0.099 28.956 29.762 -1.177 0.000 1.369 99 H HN 0.260 nan 8.280 nan 0.000 0.492 100 H N -1.521 117.342 119.070 -0.345 0.000 2.457 100 H HA -0.102 4.446 4.556 -0.014 0.000 0.294 100 H C 2.098 177.327 175.328 -0.165 0.000 1.064 100 H CA 1.447 57.324 56.048 -0.284 0.000 1.330 100 H CB -0.296 29.407 29.762 -0.098 0.000 1.395 100 H HN 0.596 nan 8.280 nan 0.000 0.541 101 H N 0.691 119.745 119.070 -0.027 0.000 2.357 101 H HA -0.059 4.488 4.556 -0.015 0.000 0.301 101 H C 2.232 177.531 175.328 -0.049 0.000 1.082 101 H CA 1.775 57.863 56.048 0.067 0.000 1.342 101 H CB 0.203 30.129 29.762 0.274 0.000 1.389 101 H HN 0.029 nan 8.280 nan 0.000 0.511 102 S N 0.169 115.780 115.700 -0.148 0.000 2.383 102 S HA -0.180 4.281 4.470 -0.015 0.000 0.229 102 S C 2.008 176.431 174.600 -0.294 0.000 1.030 102 S CA 1.395 59.460 58.200 -0.226 0.000 1.002 102 S CB -0.214 62.854 63.200 -0.221 0.000 0.829 102 S HN 0.456 nan 8.310 nan 0.000 0.467 103 K N 1.058 121.227 120.400 -0.387 0.000 2.103 103 K HA -0.016 4.295 4.320 -0.015 0.000 0.207 103 K C 1.689 178.172 176.600 -0.195 0.000 1.048 103 K CA 1.014 57.109 56.287 -0.321 0.000 0.930 103 K CB -0.226 32.050 32.500 -0.374 0.000 0.716 103 K HN 0.313 nan 8.250 nan 0.000 0.444 104 L N 1.249 122.359 121.223 -0.189 0.000 2.551 104 L HA -0.008 4.324 4.340 -0.015 0.000 0.228 104 L C 0.931 177.702 176.870 -0.165 0.000 1.153 104 L CA 0.138 54.891 54.840 -0.146 0.000 0.851 104 L CB -0.204 41.777 42.059 -0.130 0.000 0.959 104 L HN 0.167 nan 8.230 nan 0.000 0.451 127 V N 2.732 122.659 119.914 0.021 0.000 2.481 127 V HA 0.515 4.626 4.120 -0.015 0.000 0.286 127 V C -1.572 174.556 176.094 0.057 0.000 1.042 127 V CA -1.307 61.006 62.300 0.020 0.000 0.928 127 V CB 1.362 33.190 31.823 0.008 0.000 0.986 127 V HN 0.652 nan 8.190 nan 0.000 0.462 128 P HA 0.249 nan 4.420 nan 0.000 0.272 128 P C -0.581 176.800 177.300 0.136 0.000 1.230 128 P CA -0.459 62.697 63.100 0.093 0.000 0.788 128 P CB 0.962 32.712 31.700 0.083 0.000 0.949 129 E N 0.486 120.778 120.200 0.153 0.000 2.229 129 E HA 0.282 4.623 4.350 -0.015 0.000 0.283 129 E C -0.558 176.152 176.600 0.183 0.000 1.030 129 E CA -0.781 55.724 56.400 0.176 0.000 0.836 129 E CB 0.819 30.619 29.700 0.167 0.000 1.068 129 E HN 0.257 nan 8.360 nan 0.000 0.401 130 L N 4.172 125.552 121.223 0.262 0.000 2.264 130 L HA 0.278 4.609 4.340 -0.015 0.000 0.289 130 L C -0.913 176.107 176.870 0.251 0.000 1.044 130 L CA 0.015 55.010 54.840 0.259 0.000 0.807 130 L CB 0.326 42.597 42.059 0.354 0.000 1.192 130 L HN 0.334 nan 8.230 nan 0.000 0.425 131 K N 5.011 125.496 120.400 0.143 0.000 2.316 131 K HA 0.442 4.753 4.320 -0.015 0.000 0.251 131 K C -1.271 175.364 176.600 0.058 0.000 0.934 131 K CA -1.141 55.215 56.287 0.116 0.000 0.802 131 K CB 2.462 35.002 32.500 0.066 0.000 1.171 131 K HN 0.436 nan 8.250 nan 0.000 0.426 132 L N 3.391 124.645 121.223 0.052 0.000 2.367 132 L HA 0.228 4.559 4.340 -0.015 0.000 0.275 132 L C -0.986 175.877 176.870 -0.011 0.000 1.129 132 L CA -0.334 54.514 54.840 0.015 0.000 0.839 132 L CB 0.477 42.557 42.059 0.035 0.000 1.133 132 L HN 0.497 nan 8.230 nan 0.000 0.453 133 L N 7.112 128.297 121.223 -0.064 0.000 2.296 133 L HA 0.741 5.072 4.340 -0.015 0.000 0.286 133 L C -0.518 176.281 176.870 -0.119 0.000 1.023 133 L CA -0.106 54.652 54.840 -0.138 0.000 0.812 133 L CB 0.965 42.830 42.059 -0.323 0.000 1.223 133 L HN 0.932 nan 8.230 nan 0.000 0.421 134 C N 1.638 120.876 119.300 -0.103 0.000 3.320 134 C HA 0.941 5.392 4.460 -0.015 0.000 0.335 134 C C 0.423 175.356 174.990 -0.094 0.000 1.430 134 C CA -0.330 58.635 59.018 -0.089 0.000 1.271 134 C CB 0.980 28.670 27.740 -0.085 0.000 1.609 134 C HN 1.132 nan 8.230 nan 0.000 0.457 135 G N -0.167 108.577 108.800 -0.093 0.000 2.504 135 G HA2 0.568 4.519 3.960 -0.015 0.000 0.288 135 G HA3 0.568 4.519 3.960 -0.015 0.000 0.288 135 G C 0.928 175.733 174.900 -0.159 0.000 1.182 135 G CA -0.031 45.007 45.100 -0.104 0.000 0.894 135 G HN 1.890 nan 8.290 nan 0.000 0.521 136 A N 0.331 123.052 122.820 -0.165 0.000 2.070 136 A HA -0.082 4.230 4.320 -0.015 0.000 0.220 136 A C 2.006 179.381 177.584 -0.348 0.000 1.159 136 A CA 2.049 53.992 52.037 -0.157 0.000 0.656 136 A CB -0.358 18.612 19.000 -0.050 0.000 0.800 136 A HN 0.740 nan 8.150 nan 0.000 0.453 137 D N 0.031 120.062 120.400 -0.614 0.000 2.178 137 D HA -0.114 4.517 4.640 -0.015 0.000 0.202 137 D C 1.747 177.863 176.300 -0.307 0.000 0.974 137 D CA 1.486 55.083 54.000 -0.671 0.000 0.841 137 D CB -0.794 39.743 40.800 -0.438 0.000 0.953 137 D HN 0.257 nan 8.370 nan 0.000 0.478 138 V N 0.822 120.579 119.914 -0.262 0.000 2.427 138 V HA -0.189 3.922 4.120 -0.015 0.000 0.248 138 V C 2.600 178.388 176.094 -0.511 0.000 1.051 138 V CA 1.020 63.170 62.300 -0.249 0.000 1.048 138 V CB -0.560 31.154 31.823 -0.182 0.000 0.666 138 V HN 0.132 nan 8.190 nan 0.000 0.456 139 L N 0.410 121.334 121.223 -0.498 0.000 2.131 139 L HA -0.152 4.179 4.340 -0.015 0.000 0.210 139 L C 2.348 178.868 176.870 -0.585 0.000 1.092 139 L CA 2.003 56.465 54.840 -0.631 0.000 0.759 139 L CB -0.707 41.239 42.059 -0.187 0.000 0.903 139 L HN 0.241 nan 8.230 nan 0.000 0.435 140 K N -1.136 118.942 120.400 -0.537 0.000 2.211 140 K HA -0.139 4.172 4.320 -0.015 0.000 0.203 140 K C 1.867 178.254 176.600 -0.355 0.000 1.050 140 K CA 1.481 57.328 56.287 -0.735 0.000 0.945 140 K CB -0.117 32.017 32.500 -0.611 0.000 0.732 140 K HN 0.601 nan 8.250 nan 0.000 0.451 141 T N -1.519 112.896 114.554 -0.231 0.000 3.007 141 T HA -0.082 4.259 4.350 -0.015 0.000 0.270 141 T C 1.510 176.331 174.700 0.203 0.000 1.107 141 T CA 0.432 62.557 62.100 0.042 0.000 1.118 141 T CB -0.348 68.662 68.868 0.235 0.000 0.889 141 T HN 0.021 nan 8.240 nan 0.000 0.506 142 F N 2.205 122.070 119.950 -0.141 0.000 2.250 142 F HA 0.031 4.552 4.527 -0.011 0.000 0.301 142 F C 2.572 178.349 175.800 -0.038 0.000 1.077 142 F CA 0.442 58.273 58.000 -0.282 0.000 1.348 142 F CB -0.922 37.840 39.000 -0.398 0.000 1.040 142 F HN 0.348 nan 8.300 nan 0.000 0.509 143 Q N -0.869 119.009 119.800 0.129 0.000 2.245 143 Q HA -0.037 4.294 4.340 -0.015 0.000 0.201 143 Q C 0.648 176.710 176.000 0.103 0.000 0.955 143 Q CA 0.700 56.551 55.803 0.080 0.000 0.870 143 Q CB -0.325 28.411 28.738 -0.004 0.000 0.945 143 Q HN 0.163 nan 8.270 nan 0.000 0.461 144 T N 3.581 118.218 114.554 0.138 0.000 2.871 144 T HA 0.065 4.406 4.350 -0.015 0.000 0.296 144 T C -2.354 172.424 174.700 0.130 0.000 0.998 144 T CA -0.849 61.325 62.100 0.123 0.000 1.162 144 T CB 0.420 69.369 68.868 0.135 0.000 0.947 144 T HN -0.010 nan 8.240 nan 0.000 0.536 145 P HA 0.110 nan 4.420 nan 0.000 0.263 145 P C 0.300 177.639 177.300 0.065 0.000 1.195 145 P CA 0.001 63.142 63.100 0.068 0.000 0.762 145 P CB 0.233 31.959 31.700 0.044 0.000 0.799 146 N N 0.557 119.298 118.700 0.068 0.000 2.741 146 N HA -0.190 4.542 4.740 -0.015 0.000 0.250 146 N C 0.298 175.835 175.510 0.046 0.000 1.115 146 N CA 0.484 53.563 53.050 0.049 0.000 0.724 146 N CB -1.428 37.073 38.487 0.023 0.000 1.090 146 N HN 0.307 nan 8.380 nan 0.000 0.558 147 L N -1.670 119.609 121.223 0.094 0.000 2.262 147 L HA 0.323 4.654 4.340 -0.015 0.000 0.197 147 L C 0.171 177.020 176.870 -0.034 0.000 1.073 147 L CA 1.259 56.116 54.840 0.029 0.000 0.800 147 L CB 0.131 42.264 42.059 0.124 0.000 0.987 147 L HN 0.242 nan 8.230 nan 0.000 0.470 148 W N 0.657 122.028 121.300 0.118 0.000 2.689 148 W HA 0.482 5.132 4.660 -0.017 0.000 0.340 148 W C -0.210 176.319 176.519 0.017 0.000 1.060 148 W CA -0.720 56.698 57.345 0.123 0.000 1.218 148 W CB 0.862 30.425 29.460 0.172 0.000 1.410 148 W HN -0.287 nan 8.180 nan 0.000 0.528 149 K N 2.245 122.738 120.400 0.154 0.000 2.276 149 K HA 0.042 4.353 4.320 -0.015 0.000 0.283 149 K C 0.482 177.095 176.600 0.021 0.000 1.044 149 K CA -0.432 55.825 56.287 -0.050 0.000 0.944 149 K CB 1.109 33.361 32.500 -0.413 0.000 1.012 149 K HN 0.437 nan 8.250 nan 0.000 0.472 150 D N 2.336 122.742 120.400 0.011 0.000 2.172 150 D HA -0.223 4.408 4.640 -0.015 0.000 0.196 150 D C 1.674 177.972 176.300 -0.004 0.000 0.999 150 D CA 1.567 55.565 54.000 -0.004 0.000 0.856 150 D CB -0.004 40.795 40.800 -0.002 0.000 0.934 150 D HN 0.693 nan 8.370 nan 0.000 0.453 151 A N 0.337 123.162 122.820 0.008 0.000 1.972 151 A HA -0.194 4.117 4.320 -0.015 0.000 0.219 151 A C 1.877 179.557 177.584 0.161 0.000 1.169 151 A CA 1.302 53.374 52.037 0.058 0.000 0.635 151 A CB -0.824 18.214 19.000 0.063 0.000 0.810 151 A HN 0.421 nan 8.150 nan 0.000 0.446 152 H N -0.862 118.238 119.070 0.050 0.000 2.363 152 H HA 0.030 4.577 4.556 -0.015 0.000 0.301 152 H C 1.993 177.311 175.328 -0.016 0.000 1.074 152 H CA 1.057 57.156 56.048 0.086 0.000 1.354 152 H CB -0.037 29.852 29.762 0.212 0.000 1.397 152 H HN 0.433 nan 8.280 nan 0.000 0.516 153 I N 0.876 121.441 120.570 -0.009 0.000 2.163 153 I HA -0.311 3.850 4.170 -0.015 0.000 0.243 153 I C 2.743 178.685 176.117 -0.292 0.000 1.085 153 I CA 1.309 62.360 61.300 -0.415 0.000 1.347 153 I CB -0.323 37.321 38.000 -0.592 0.000 1.044 153 I HN 0.359 nan 8.210 nan 0.000 0.408 154 Q N 1.001 120.703 119.800 -0.164 0.000 2.050 154 Q HA -0.283 4.049 4.340 -0.015 0.000 0.202 154 Q C 2.194 178.076 176.000 -0.195 0.000 0.980 154 Q CA 1.894 57.586 55.803 -0.186 0.000 0.840 154 Q CB -0.063 28.619 28.738 -0.093 0.000 0.898 154 Q HN 0.488 nan 8.270 nan 0.000 0.424 155 E N 0.047 120.208 120.200 -0.066 0.000 2.110 155 E HA -0.186 4.155 4.350 -0.015 0.000 0.193 155 E C 2.020 178.652 176.600 0.054 0.000 0.988 155 E CA 0.986 57.372 56.400 -0.024 0.000 0.804 155 E CB -0.083 29.661 29.700 0.073 0.000 0.745 155 E HN 0.440 nan 8.360 nan 0.000 0.458 156 I N 0.629 121.247 120.570 0.080 0.000 2.142 156 I HA -0.249 3.913 4.170 -0.015 0.000 0.240 156 I C 2.533 178.688 176.117 0.062 0.000 1.078 156 I CA 1.283 62.679 61.300 0.160 0.000 1.343 156 I CB -0.211 37.809 38.000 0.033 0.000 1.046 156 I HN 0.171 nan 8.210 nan 0.000 0.405 157 V N -2.055 117.794 119.914 -0.109 0.000 2.719 157 V HA -0.136 3.975 4.120 -0.015 0.000 0.252 157 V C 2.077 178.053 176.094 -0.198 0.000 1.065 157 V CA 1.603 63.824 62.300 -0.132 0.000 1.086 157 V CB -0.546 31.179 31.823 -0.163 0.000 0.700 157 V HN 0.507 nan 8.190 nan 0.000 0.467 158 E N 0.218 120.217 120.200 -0.336 0.000 2.075 158 E HA -0.077 4.264 4.350 -0.015 0.000 0.190 158 E C 1.990 178.469 176.600 -0.202 0.000 0.969 158 E CA 0.433 56.639 56.400 -0.324 0.000 0.815 158 E CB 0.121 29.519 29.700 -0.503 0.000 0.776 158 E HN 0.424 nan 8.360 nan 0.000 0.457 159 K N -0.521 119.696 120.400 -0.306 0.000 2.314 159 K HA 0.054 4.365 4.320 -0.015 0.000 0.198 159 K C 1.297 177.424 176.600 -0.789 0.000 1.045 159 K CA 0.574 56.518 56.287 -0.572 0.000 0.988 159 K CB 0.216 32.233 32.500 -0.804 0.000 0.783 159 K HN 0.170 nan 8.250 nan 0.000 0.484 160 F N -0.102 119.807 119.950 -0.069 0.000 2.495 160 F HA 0.362 4.880 4.527 -0.015 0.000 0.271 160 F C 1.041 176.849 175.800 0.013 0.000 0.889 160 F CA 0.495 58.477 58.000 -0.030 0.000 1.129 160 F CB 0.036 39.020 39.000 -0.027 0.000 1.169 160 F HN 0.070 nan 8.300 nan 0.000 0.781 161 G N 0.678 109.603 108.800 0.208 0.000 2.428 161 G HA2 0.299 4.250 3.960 -0.015 0.000 0.681 161 G HA3 0.299 4.250 3.960 -0.015 0.000 0.681 161 G C -2.403 172.575 174.900 0.130 0.000 1.340 161 G CA -1.068 44.117 45.100 0.143 0.000 0.915 161 G HN 0.229 nan 8.290 nan 0.000 0.645 162 L N 0.371 121.655 121.223 0.102 0.000 2.410 162 L HA 0.799 5.130 4.340 -0.015 0.000 0.270 162 L C -0.417 176.511 176.870 0.097 0.000 0.983 162 L CA -0.835 54.051 54.840 0.077 0.000 0.822 162 L CB 2.319 44.412 42.059 0.057 0.000 1.285 162 L HN 0.755 nan 8.230 nan 0.000 0.409 163 V N 3.702 123.651 119.914 0.058 0.000 2.350 163 V HA 0.391 4.502 4.120 -0.015 0.000 0.285 163 V C -0.479 175.598 176.094 -0.028 0.000 1.014 163 V CA -0.645 61.683 62.300 0.045 0.000 0.831 163 V CB 1.444 33.271 31.823 0.007 0.000 1.000 163 V HN 0.881 nan 8.190 nan 0.000 0.433 164 C N 6.764 126.037 119.300 -0.045 0.000 2.322 164 C HA 0.780 5.231 4.460 -0.015 0.000 0.324 164 C C -0.015 174.923 174.990 -0.088 0.000 1.284 164 C CA -0.252 58.723 59.018 -0.071 0.000 1.606 164 C CB 0.529 28.233 27.740 -0.060 0.000 2.251 164 C HN 0.692 nan 8.230 nan 0.000 0.502 165 V N 6.490 126.356 119.914 -0.080 0.000 2.481 165 V HA 0.542 4.653 4.120 -0.015 0.000 0.286 165 V C 1.302 177.363 176.094 -0.054 0.000 1.042 165 V CA 0.189 62.449 62.300 -0.066 0.000 0.928 165 V CB 1.301 33.098 31.823 -0.044 0.000 0.986 165 V HN 1.157 nan 8.190 nan 0.000 0.462 166 G N 4.723 113.496 108.800 -0.044 0.000 2.491 166 G HA2 0.382 4.333 3.960 -0.015 0.000 0.238 166 G HA3 0.382 4.333 3.960 -0.015 0.000 0.238 166 G C -0.194 174.708 174.900 0.003 0.000 1.277 166 G CA -0.304 44.783 45.100 -0.021 0.000 0.851 166 G HN 0.683 nan 8.290 nan 0.000 0.573 167 R N 0.540 121.066 120.500 0.043 0.000 2.651 167 R HA 0.331 4.662 4.340 -0.015 0.000 0.278 167 R C -0.890 175.507 176.300 0.161 0.000 1.010 167 R CA -0.962 55.194 56.100 0.095 0.000 0.896 167 R CB 2.368 32.718 30.300 0.085 0.000 1.211 167 R HN 0.375 nan 8.270 nan 0.000 0.456 168 V N 2.421 122.402 119.914 0.110 0.000 2.694 168 V HA 0.084 4.196 4.120 -0.015 0.000 0.306 168 V C 1.384 177.509 176.094 0.052 0.000 1.054 168 V CA 2.262 64.600 62.300 0.064 0.000 1.161 168 V CB 0.738 32.579 31.823 0.029 0.000 0.916 168 V HN 1.221 nan 8.190 nan 0.000 0.490 169 S N 2.439 118.122 115.700 -0.029 0.000 2.659 169 S HA -0.220 4.241 4.470 -0.015 0.000 0.264 169 S C 0.160 174.589 174.600 -0.285 0.000 1.310 169 S CA 1.211 59.320 58.200 -0.152 0.000 1.262 169 S CB -1.906 nan 63.200 nan 0.000 1.548 169 S HN 0.981 nan 8.310 nan 0.000 0.657 170 H N 0.284 119.366 119.070 0.020 0.000 2.492 170 H HA 0.648 5.196 4.556 -0.014 0.000 0.345 170 H C -0.722 174.500 175.328 -0.176 0.000 1.136 170 H CA -0.294 55.773 56.048 0.032 0.000 1.202 170 H CB 1.567 31.410 29.762 0.134 0.000 1.524 170 H HN 0.317 nan 8.280 nan 0.000 0.506 171 D N 3.205 123.364 120.400 -0.403 0.000 2.456 171 D HA 0.238 4.870 4.640 -0.015 0.000 0.287 171 D C -1.900 173.868 176.300 -0.886 0.000 1.186 171 D CA -2.182 51.519 54.000 -0.499 0.000 0.916 171 D CB 0.917 41.504 40.800 -0.355 0.000 1.029 171 D HN 0.258 nan 8.370 nan 0.000 0.498 172 P HA -0.227 nan 4.420 nan 0.000 0.216 172 P C 1.066 178.240 177.300 -0.209 0.000 1.154 172 P CA 1.366 64.283 63.100 -0.305 0.000 0.865 172 P CB 0.290 31.926 31.700 -0.106 0.000 0.789 173 K N -1.025 119.267 120.400 -0.181 0.000 2.063 173 K HA -0.094 4.217 4.320 -0.015 0.000 0.208 173 K C 2.360 178.907 176.600 -0.089 0.000 1.048 173 K CA 1.697 57.924 56.287 -0.101 0.000 0.928 173 K CB -1.048 31.403 32.500 -0.081 0.000 0.713 173 K HN 0.196 nan 8.250 nan 0.000 0.442 174 G N 0.262 108.965 108.800 -0.162 0.000 2.402 174 G HA2 -0.217 3.734 3.960 -0.015 0.000 0.216 174 G HA3 -0.217 3.734 3.960 -0.015 0.000 0.216 174 G C 1.105 176.033 174.900 0.047 0.000 1.162 174 G CA 0.563 45.614 45.100 -0.081 0.000 0.777 174 G HN 0.164 nan 8.290 nan 0.000 0.539 175 Y N 0.852 121.164 120.300 0.020 0.000 2.165 175 Y HA -0.011 4.529 4.550 -0.017 0.000 0.286 175 Y C 2.712 178.628 175.900 0.026 0.000 1.155 175 Y CA 0.020 58.136 58.100 0.027 0.000 1.164 175 Y CB -0.824 37.650 38.460 0.024 0.000 0.978 175 Y HN 0.157 nan 8.280 nan 0.000 0.513 176 I N -0.368 120.299 120.570 0.163 0.000 2.252 176 I HA -0.277 3.885 4.170 -0.015 0.000 0.245 176 I C 2.545 178.697 176.117 0.058 0.000 1.102 176 I CA 1.246 62.600 61.300 0.089 0.000 1.385 176 I CB -0.627 37.395 38.000 0.038 0.000 1.064 176 I HN 0.140 nan 8.210 nan 0.000 0.414 177 A N 0.260 123.107 122.820 0.044 0.000 2.015 177 A HA -0.176 4.135 4.320 -0.015 0.000 0.219 177 A C 2.036 179.645 177.584 0.041 0.000 1.163 177 A CA 1.437 53.493 52.037 0.030 0.000 0.646 177 A CB -0.467 18.543 19.000 0.017 0.000 0.806 177 A HN 0.476 nan 8.150 nan 0.000 0.448 178 E N -0.425 119.815 120.200 0.067 0.000 2.479 178 E HA 0.091 4.432 4.350 -0.015 0.000 0.193 178 E C -0.007 176.630 176.600 0.062 0.000 1.049 178 E CA 0.050 56.490 56.400 0.067 0.000 0.870 178 E CB 0.228 29.982 29.700 0.090 0.000 0.944 178 E HN 0.337 nan 8.360 nan 0.000 0.492 179 S N 0.921 116.657 115.700 0.061 0.000 2.530 179 S HA 0.241 4.702 4.470 -0.015 0.000 0.322 179 S C -2.151 172.465 174.600 0.027 0.000 1.085 179 S CA -2.030 56.198 58.200 0.046 0.000 1.096 179 S CB 1.084 64.318 63.200 0.057 0.000 0.988 179 S HN -0.206 nan 8.310 nan 0.000 0.466 180 P HA -0.045 nan 4.420 nan 0.000 0.218 180 P C 1.136 178.441 177.300 0.009 0.000 1.148 180 P CA 1.005 64.110 63.100 0.009 0.000 0.822 180 P CB 0.107 31.813 31.700 0.009 0.000 0.784 181 I N -1.631 118.949 120.570 0.017 0.000 2.286 181 I HA -0.176 3.985 4.170 -0.015 0.000 0.245 181 I C 2.211 178.377 176.117 0.083 0.000 1.104 181 I CA 1.194 62.526 61.300 0.054 0.000 1.397 181 I CB -0.568 37.431 38.000 -0.001 0.000 1.072 181 I HN -0.100 nan 8.210 nan 0.000 0.417 182 L N 0.222 121.457 121.223 0.020 0.000 2.056 182 L HA -0.166 4.165 4.340 -0.015 0.000 0.207 182 L C 2.773 179.642 176.870 -0.002 0.000 1.078 182 L CA 1.175 56.024 54.840 0.016 0.000 0.749 182 L CB -0.641 41.441 42.059 0.039 0.000 0.901 182 L HN 0.217 nan 8.230 nan 0.000 0.433 183 R N 0.464 120.962 120.500 -0.003 0.000 2.083 183 R HA -0.222 4.109 4.340 -0.015 0.000 0.237 183 R C 2.413 178.674 176.300 -0.064 0.000 1.137 183 R CA 1.778 57.864 56.100 -0.023 0.000 0.951 183 R CB -0.236 30.059 30.300 -0.009 0.000 0.851 183 R HN 0.274 nan 8.270 nan 0.000 0.434 184 M N -0.191 119.349 119.600 -0.099 0.000 2.213 184 M HA -0.159 4.312 4.480 -0.015 0.000 0.263 184 M C 0.352 176.422 176.300 -0.384 0.000 1.062 184 M CA 1.696 56.859 55.300 -0.228 0.000 1.105 184 M CB 0.136 32.549 32.600 -0.311 0.000 1.385 184 M HN 0.252 nan 8.290 nan 0.000 0.417 185 H N 0.057 119.028 119.070 -0.165 0.000 2.469 185 H HA 0.130 4.677 4.556 -0.015 0.000 0.286 185 H C 1.217 176.145 175.328 -0.666 0.000 1.106 185 H CA 0.130 55.903 56.048 -0.458 0.000 1.055 185 H CB -0.062 29.551 29.762 -0.248 0.000 1.618 185 H HN 0.665 nan 8.280 nan 0.000 0.559 186 Q N 0.828 120.415 119.800 -0.354 0.000 2.297 186 Q HA -0.164 4.168 4.340 -0.015 0.000 0.208 186 Q C 1.380 177.221 176.000 -0.266 0.000 0.981 186 Q CA 1.319 56.983 55.803 -0.232 0.000 0.876 186 Q CB -0.471 28.211 28.738 -0.093 0.000 0.921 186 Q HN 0.626 nan 8.270 nan 0.000 0.446 187 H N 0.166 119.229 119.070 -0.012 0.000 2.491 187 H HA 0.028 4.576 4.556 -0.014 0.000 0.290 187 H C 0.417 175.700 175.328 -0.074 0.000 1.050 187 H CA 1.123 57.165 56.048 -0.010 0.000 1.309 187 H CB -0.311 29.475 29.762 0.039 0.000 1.392 187 H HN 0.497 nan 8.280 nan 0.000 0.554 188 N N 0.397 118.937 118.700 -0.267 0.000 2.268 188 N HA 0.222 4.953 4.740 -0.015 0.000 0.204 188 N C -0.461 174.850 175.510 -0.333 0.000 1.124 188 N CA -0.165 52.794 53.050 -0.151 0.000 0.838 188 N CB 0.639 39.115 38.487 -0.019 0.000 0.994 188 N HN 0.195 nan 8.380 nan 0.000 0.489 189 I N 1.313 121.619 120.570 -0.439 0.000 2.382 189 I HA 0.193 4.354 4.170 -0.015 0.000 0.286 189 I C -0.578 175.275 176.117 -0.440 0.000 1.002 189 I CA -0.680 60.433 61.300 -0.312 0.000 1.135 189 I CB 1.044 38.961 38.000 -0.138 0.000 1.288 189 I HN 0.075 nan 8.210 nan 0.000 0.448 190 H N 7.400 126.474 119.070 0.006 0.000 2.541 190 H HA 0.420 4.967 4.556 -0.016 0.000 0.316 190 H C -0.638 174.617 175.328 -0.121 0.000 1.043 190 H CA -0.643 55.418 56.048 0.022 0.000 1.232 190 H CB 1.688 31.501 29.762 0.085 0.000 1.406 190 H HN 0.371 nan 8.280 nan 0.000 0.469 191 L N 2.993 124.152 121.223 -0.106 0.000 2.260 191 L HA 0.487 4.818 4.340 -0.015 0.000 0.289 191 L C 0.546 177.118 176.870 -0.497 0.000 1.057 191 L CA -0.594 54.123 54.840 -0.206 0.000 0.811 191 L CB 0.789 42.781 42.059 -0.112 0.000 1.184 191 L HN 0.529 nan 8.230 nan 0.000 0.429 192 A N 4.430 126.983 122.820 -0.444 0.000 2.337 192 A HA 0.937 5.248 4.320 -0.015 0.000 0.331 192 A C -0.755 176.735 177.584 -0.157 0.000 1.137 192 A CA -0.587 51.187 52.037 -0.439 0.000 0.807 192 A CB 1.732 20.564 19.000 -0.281 0.000 1.250 192 A HN 0.725 nan 8.150 nan 0.000 0.468 193 K N 0.205 120.565 120.400 -0.068 0.000 2.625 193 K HA 0.601 4.912 4.320 -0.015 0.000 0.284 193 K C -1.252 175.356 176.600 0.014 0.000 0.984 193 K CA -0.583 55.691 56.287 -0.022 0.000 0.865 193 K CB 0.923 33.407 32.500 -0.027 0.000 1.468 193 K HN 0.823 nan 8.250 nan 0.000 0.407 194 E N -0.125 120.086 120.200 0.018 0.000 2.340 194 E HA 0.494 4.836 4.350 -0.015 0.000 0.273 194 E C -2.259 174.353 176.600 0.020 0.000 0.891 194 E CA -2.326 54.090 56.400 0.027 0.000 0.757 194 E CB 1.808 31.529 29.700 0.035 0.000 1.231 194 E HN 0.348 nan 8.360 nan 0.000 0.439 195 P HA 0.066 nan 4.420 nan 0.000 0.286 195 P C -1.015 176.292 177.300 0.013 0.000 1.577 195 P CA 0.190 63.299 63.100 0.015 0.000 0.805 195 P CB -0.045 31.664 31.700 0.015 0.000 1.706 196 V N 0.438 120.361 119.914 0.015 0.000 2.444 196 V HA 0.222 4.333 4.120 -0.015 0.000 0.294 196 V C 0.204 176.305 176.094 0.011 0.000 1.022 196 V CA -0.675 61.633 62.300 0.014 0.000 0.850 196 V CB 1.965 33.800 31.823 0.020 0.000 0.992 196 V HN -0.017 nan 8.190 nan 0.000 0.426 197 Q N 4.006 123.810 119.800 0.006 0.000 2.423 197 Q HA 0.253 4.585 4.340 -0.015 0.000 0.235 197 Q C -0.106 175.894 176.000 0.000 0.000 1.100 197 Q CA 0.020 55.825 55.803 0.002 0.000 0.908 197 Q CB 0.181 28.917 28.738 -0.003 0.000 1.312 197 Q HN 0.696 nan 8.270 nan 0.000 0.497 198 N N 3.508 122.210 118.700 0.003 0.000 2.918 198 N HA 0.075 4.807 4.740 -0.015 0.000 0.270 198 N C -1.413 174.093 175.510 -0.007 0.000 1.536 198 N CA -0.261 52.789 53.050 0.000 0.000 0.877 198 N CB 0.707 39.200 38.487 0.010 0.000 1.190 198 N HN 0.394 nan 8.380 nan 0.000 0.492 199 E N 2.126 122.317 120.200 -0.015 0.000 2.026 199 E HA 0.241 4.583 4.350 -0.015 0.000 0.253 199 E C -0.203 176.374 176.600 -0.038 0.000 1.056 199 E CA -0.167 56.222 56.400 -0.018 0.000 0.927 199 E CB 0.720 30.413 29.700 -0.012 0.000 1.172 199 E HN 0.523 nan 8.360 nan 0.000 0.445 200 I N 2.018 122.568 120.570 -0.033 0.000 2.362 200 I HA 0.107 4.268 4.170 -0.015 0.000 0.289 200 I C 0.418 176.527 176.117 -0.014 0.000 0.994 200 I CA -0.598 60.687 61.300 -0.024 0.000 1.158 200 I CB 1.429 39.420 38.000 -0.014 0.000 1.315 200 I HN 0.153 nan 8.210 nan 0.000 0.451 201 S N 4.593 120.314 115.700 0.035 0.000 2.525 201 S HA 0.542 5.003 4.470 -0.015 0.000 0.290 201 S C 0.904 175.538 174.600 0.056 0.000 1.152 201 S CA -0.380 57.844 58.200 0.039 0.000 1.072 201 S CB 2.002 65.237 63.200 0.058 0.000 1.027 201 S HN 0.715 nan 8.310 nan 0.000 0.500 202 A N 3.001 125.832 122.820 0.019 0.000 2.019 202 A HA 0.001 4.312 4.320 -0.015 0.000 0.219 202 A C 2.091 179.662 177.584 -0.022 0.000 1.164 202 A CA 2.032 54.069 52.037 -0.000 0.000 0.644 202 A CB -1.672 17.361 19.000 0.054 0.000 0.805 202 A HN 0.891 nan 8.150 nan 0.000 0.449 203 T N -1.439 113.127 114.554 0.020 0.000 2.684 203 T HA -0.204 4.137 4.350 -0.015 0.000 0.267 203 T C 1.786 176.493 174.700 0.012 0.000 1.036 203 T CA 1.770 63.879 62.100 0.015 0.000 1.148 203 T CB -0.449 68.444 68.868 0.041 0.000 0.863 203 T HN 0.629 nan 8.240 nan 0.000 0.436 204 Y N 1.906 122.184 120.300 -0.037 0.000 2.145 204 Y HA -0.145 4.405 4.550 -0.001 0.000 0.286 204 Y C 2.046 177.914 175.900 -0.052 0.000 1.145 204 Y CA 0.821 58.901 58.100 -0.034 0.000 1.148 204 Y CB -0.500 37.944 38.460 -0.027 0.000 0.981 204 Y HN 0.058 nan 8.280 nan 0.000 0.507 205 I N 0.835 121.311 120.570 -0.157 0.000 2.118 205 I HA -0.353 3.808 4.170 -0.015 0.000 0.241 205 I C 2.465 178.381 176.117 -0.336 0.000 1.070 205 I CA 1.778 62.926 61.300 -0.254 0.000 1.327 205 I CB -1.403 36.513 38.000 -0.140 0.000 1.034 205 I HN 0.321 nan 8.210 nan 0.000 0.405 206 R N -0.014 120.298 120.500 -0.314 0.000 2.091 206 R HA -0.188 4.143 4.340 -0.015 0.000 0.238 206 R C 2.394 178.584 176.300 -0.182 0.000 1.136 206 R CA 1.484 57.400 56.100 -0.306 0.000 0.959 206 R CB -0.430 29.733 30.300 -0.228 0.000 0.856 206 R HN 0.346 nan 8.270 nan 0.000 0.437 207 R N 0.848 121.229 120.500 -0.198 0.000 2.073 207 R HA -0.123 4.208 4.340 -0.015 0.000 0.234 207 R C 2.219 178.390 176.300 -0.216 0.000 1.134 207 R CA 1.592 57.594 56.100 -0.163 0.000 0.952 207 R CB -0.277 29.940 30.300 -0.139 0.000 0.850 207 R HN 0.226 nan 8.270 nan 0.000 0.433 208 A N 1.049 123.625 122.820 -0.406 0.000 1.877 208 A HA -0.141 4.171 4.320 -0.015 0.000 0.216 208 A C 2.220 179.693 177.584 -0.186 0.000 1.186 208 A CA 1.384 53.204 52.037 -0.363 0.000 0.620 208 A CB -0.634 18.006 19.000 -0.599 0.000 0.822 208 A HN 0.374 nan 8.150 nan 0.000 0.443 209 L N -0.680 120.443 121.223 -0.167 0.000 2.083 209 L HA -0.147 4.184 4.340 -0.015 0.000 0.209 209 L C 2.778 179.634 176.870 -0.023 0.000 1.083 209 L CA 1.094 55.893 54.840 -0.067 0.000 0.752 209 L CB -0.695 41.346 42.059 -0.031 0.000 0.899 209 L HN 0.506 nan 8.230 nan 0.000 0.433 210 G N -1.188 107.596 108.800 -0.026 0.000 2.448 210 G HA2 -0.223 3.728 3.960 -0.015 0.000 0.219 210 G HA3 -0.223 3.728 3.960 -0.015 0.000 0.219 210 G C 1.419 176.310 174.900 -0.015 0.000 1.127 210 G CA 0.226 45.325 45.100 -0.001 0.000 0.766 210 G HN 0.424 nan 8.290 nan 0.000 0.552 211 Q N -0.627 119.152 119.800 -0.036 0.000 2.280 211 Q HA 0.296 4.627 4.340 -0.015 0.000 0.201 211 Q C 1.608 177.596 176.000 -0.021 0.000 0.890 211 Q CA 0.206 55.993 55.803 -0.026 0.000 0.947 211 Q CB 0.518 29.236 28.738 -0.033 0.000 1.081 211 Q HN 0.448 nan 8.270 nan 0.000 0.502 212 G N 1.127 109.914 108.800 -0.022 0.000 2.148 212 G HA2 -0.305 3.646 3.960 -0.015 0.000 0.254 212 G HA3 -0.305 3.646 3.960 -0.015 0.000 0.254 212 G C -0.003 174.887 174.900 -0.016 0.000 0.981 212 G CA 0.091 45.182 45.100 -0.015 0.000 0.670 212 G HN 0.337 nan 8.290 nan 0.000 0.528 213 Q N -0.001 119.782 119.800 -0.028 0.000 2.256 213 Q HA 0.574 4.905 4.340 -0.015 0.000 0.232 213 Q C 0.603 176.589 176.000 -0.023 0.000 0.965 213 Q CA 0.110 55.902 55.803 -0.019 0.000 0.908 213 Q CB 1.247 29.973 28.738 -0.021 0.000 1.209 213 Q HN 0.299 nan 8.270 nan 0.000 0.489 214 S N -0.159 115.541 115.700 -0.000 0.000 2.565 214 S HA 0.232 4.693 4.470 -0.015 0.000 0.274 214 S C 0.283 174.884 174.600 0.001 0.000 1.309 214 S CA -0.628 57.570 58.200 -0.005 0.000 1.043 214 S CB 0.600 63.807 63.200 0.012 0.000 0.939 214 S HN 0.510 nan 8.310 nan 0.000 0.504 215 V N 1.914 121.814 119.914 -0.023 0.000 3.166 215 V HA 0.487 4.598 4.120 -0.015 0.000 0.332 215 V C 0.368 176.440 176.094 -0.037 0.000 1.434 215 V CA -0.634 61.663 62.300 -0.005 0.000 1.121 215 V CB -0.815 30.987 31.823 -0.035 0.000 1.062 215 V HN 0.788 nan 8.190 nan 0.000 0.489 216 K N 0.716 121.049 120.400 -0.111 0.000 2.436 216 K HA 0.147 4.458 4.320 -0.015 0.000 0.275 216 K C 0.198 176.629 176.600 -0.282 0.000 0.999 216 K CA 0.444 56.524 56.287 -0.346 0.000 0.980 216 K CB 0.030 32.192 32.500 -0.563 0.000 0.919 216 K HN 0.417 nan 8.250 nan 0.000 0.484 217 Y N 0.236 120.555 120.300 0.032 0.000 4.936 217 Y HA -0.299 4.241 4.550 -0.017 0.000 0.260 217 Y C 0.551 176.469 175.900 0.030 0.000 0.928 217 Y CA 0.784 58.902 58.100 0.030 0.000 1.869 217 Y CB -1.980 36.496 38.460 0.027 0.000 1.344 217 Y HN 0.561 nan 8.280 nan 0.000 0.521 218 L N -0.465 120.818 121.223 0.101 0.000 2.500 218 L HA 0.317 4.648 4.340 -0.015 0.000 0.219 218 L C 1.009 177.905 176.870 0.044 0.000 1.057 218 L CA 0.686 55.574 54.840 0.080 0.000 0.854 218 L CB 0.453 42.566 42.059 0.090 0.000 1.078 218 L HN 0.276 nan 8.230 nan 0.000 0.480 219 I N -3.933 116.650 120.570 0.023 0.000 2.934 219 I HA 0.575 4.736 4.170 -0.015 0.000 0.306 219 I C -2.754 173.369 176.117 0.010 0.000 1.110 219 I CA -2.561 58.751 61.300 0.019 0.000 1.019 219 I CB 1.959 39.968 38.000 0.015 0.000 1.227 219 I HN -0.281 nan 8.210 nan 0.000 0.434 220 P HA 0.090 nan 4.420 nan 0.000 0.267 220 P C -0.313 176.984 177.300 -0.005 0.000 1.200 220 P CA 0.103 63.210 63.100 0.012 0.000 0.772 220 P CB 0.506 32.214 31.700 0.013 0.000 0.855 221 D N 2.129 122.519 120.400 -0.018 0.000 2.149 221 D HA -0.180 4.451 4.640 -0.015 0.000 0.198 221 D C 1.871 178.175 176.300 0.007 0.000 0.990 221 D CA 1.862 55.844 54.000 -0.030 0.000 0.839 221 D CB -0.480 40.306 40.800 -0.024 0.000 0.948 221 D HN 0.381 nan 8.370 nan 0.000 0.460 222 A N 0.422 123.255 122.820 0.021 0.000 1.969 222 A HA -0.100 4.211 4.320 -0.015 0.000 0.218 222 A C 2.494 180.122 177.584 0.075 0.000 1.169 222 A CA 0.920 52.983 52.037 0.043 0.000 0.635 222 A CB -0.428 18.587 19.000 0.026 0.000 0.810 222 A HN 0.158 nan 8.150 nan 0.000 0.445 223 V N 0.046 119.995 119.914 0.058 0.000 2.453 223 V HA -0.196 3.915 4.120 -0.015 0.000 0.247 223 V C 2.357 178.532 176.094 0.135 0.000 1.048 223 V CA 1.674 64.029 62.300 0.091 0.000 1.049 223 V CB -0.595 31.265 31.823 0.061 0.000 0.672 223 V HN 0.568 nan 8.190 nan 0.000 0.457 224 I N 0.185 120.801 120.570 0.077 0.000 2.226 224 I HA -0.244 3.917 4.170 -0.015 0.000 0.245 224 I C 2.540 178.706 176.117 0.080 0.000 1.100 224 I CA 1.816 63.154 61.300 0.063 0.000 1.374 224 I CB -0.663 37.337 38.000 -0.001 0.000 1.057 224 I HN 0.311 nan 8.210 nan 0.000 0.413 225 T N -0.123 114.480 114.554 0.080 0.000 2.746 225 T HA -0.260 4.081 4.350 -0.015 0.000 0.267 225 T C 1.789 176.560 174.700 0.119 0.000 1.039 225 T CA 1.579 63.724 62.100 0.074 0.000 1.142 225 T CB -0.457 68.453 68.868 0.069 0.000 0.866 225 T HN 0.349 nan 8.240 nan 0.000 0.444 226 Y N 1.370 121.718 120.300 0.080 0.000 2.181 226 Y HA -0.056 4.485 4.550 -0.015 0.000 0.288 226 Y C 2.044 178.041 175.900 0.162 0.000 1.146 226 Y CA 0.908 59.105 58.100 0.161 0.000 1.164 226 Y CB -0.411 38.116 38.460 0.112 0.000 0.982 226 Y HN 0.162 nan 8.280 nan 0.000 0.515 227 I N 0.317 121.046 120.570 0.266 0.000 2.226 227 I HA -0.331 3.830 4.170 -0.015 0.000 0.245 227 I C 2.557 178.696 176.117 0.036 0.000 1.100 227 I CA 1.856 63.258 61.300 0.171 0.000 1.374 227 I CB -0.412 37.731 38.000 0.240 0.000 1.057 227 I HN 0.183 nan 8.210 nan 0.000 0.413 228 K N 0.944 121.357 120.400 0.021 0.000 2.001 228 K HA -0.211 4.100 4.320 -0.015 0.000 0.208 228 K C 1.685 178.222 176.600 -0.105 0.000 1.048 228 K CA 1.881 58.151 56.287 -0.030 0.000 0.932 228 K CB -0.056 32.431 32.500 -0.021 0.000 0.715 228 K HN 0.150 nan 8.250 nan 0.000 0.437 229 D N 0.103 120.408 120.400 -0.158 0.000 2.182 229 D HA -0.151 4.481 4.640 -0.015 0.000 0.201 229 D C 1.210 177.191 176.300 -0.531 0.000 0.986 229 D CA 1.127 54.931 54.000 -0.327 0.000 0.847 229 D CB -0.047 40.524 40.800 -0.382 0.000 0.942 229 D HN 0.431 nan 8.370 nan 0.000 0.467 230 H N -1.130 117.734 119.070 -0.344 0.000 2.542 230 H HA 0.296 4.843 4.556 -0.015 0.000 0.283 230 H C 0.966 176.134 175.328 -0.267 0.000 1.059 230 H CA 0.404 56.234 56.048 -0.363 0.000 1.162 230 H CB 0.693 30.069 29.762 -0.643 0.000 1.539 230 H HN 0.054 nan 8.280 nan 0.000 0.543 231 G N 2.096 110.822 108.800 -0.123 0.000 2.366 231 G HA2 -0.283 3.668 3.960 -0.015 0.000 0.299 231 G HA3 -0.283 3.668 3.960 -0.015 0.000 0.299 231 G C 0.158 174.990 174.900 -0.114 0.000 1.020 231 G CA 0.188 45.233 45.100 -0.092 0.000 1.026 231 G HN 0.277 nan 8.290 nan 0.000 0.512 232 L N -1.327 119.808 121.223 -0.147 0.000 2.439 232 L HA 0.504 4.835 4.340 -0.015 0.000 0.259 232 L C 1.350 178.122 176.870 -0.163 0.000 1.129 232 L CA -1.167 53.493 54.840 -0.301 0.000 0.803 232 L CB 0.526 42.294 42.059 -0.485 0.000 1.161 232 L HN 0.330 nan 8.230 nan 0.000 0.462 233 Y N -1.002 119.295 120.300 -0.005 0.000 3.825 233 Y HA -0.249 4.294 4.550 -0.011 0.000 0.221 233 Y C 0.836 176.727 175.900 -0.016 0.000 1.195 233 Y CA 0.349 58.446 58.100 -0.005 0.000 1.699 233 Y CB -2.837 35.619 38.460 -0.006 0.000 1.531 233 Y HN 0.637 nan 8.280 nan 0.000 0.640 234 T N 0.000 114.583 114.554 0.049 0.000 3.816 234 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 234 T CA 0.000 62.118 62.100 0.030 0.000 1.349 234 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 234 T HN 0.000 nan 8.240 nan 0.000 0.658