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 1nur_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 YTK 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 0.000 174.563 174.600 -0.062 0.000 1.055 3 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 3 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 4 R N -0.087 120.379 120.500 -0.057 0.000 2.643 4 R HA 0.691 5.022 4.340 -0.015 0.000 0.272 4 R C -0.737 175.554 176.300 -0.016 0.000 0.995 4 R CA -0.732 55.332 56.100 -0.060 0.000 1.032 4 R CB 0.843 31.110 30.300 -0.055 0.000 1.126 4 R HN 0.560 nan 8.270 nan 0.000 0.505 5 I N 3.461 124.031 120.570 -0.001 0.000 2.396 5 I HA 0.166 4.327 4.170 -0.015 0.000 0.289 5 I C -2.003 174.213 176.117 0.166 0.000 1.056 5 I CA -2.087 59.269 61.300 0.093 0.000 1.365 5 I CB 1.124 39.215 38.000 0.151 0.000 1.407 5 I HN 0.212 nan 8.210 nan 0.000 0.509 6 P HA 0.198 nan 4.420 nan 0.000 0.275 6 P C -0.934 176.450 177.300 0.139 0.000 1.227 6 P CA -0.122 63.046 63.100 0.114 0.000 0.781 6 P CB 1.000 32.745 31.700 0.075 0.000 0.906 7 V N 3.627 123.620 119.914 0.131 0.000 2.841 7 V HA 0.393 4.504 4.120 -0.015 0.000 0.310 7 V C -0.255 175.908 176.094 0.115 0.000 1.090 7 V CA -0.719 61.643 62.300 0.104 0.000 0.930 7 V CB 2.652 34.495 31.823 0.034 0.000 1.014 7 V HN 0.191 nan 8.190 nan 0.000 0.425 8 V N 5.109 125.093 119.914 0.116 0.000 2.555 8 V HA 0.536 4.647 4.120 -0.015 0.000 0.302 8 V C -0.436 175.738 176.094 0.133 0.000 1.038 8 V CA -0.562 61.819 62.300 0.135 0.000 0.887 8 V CB 1.867 33.750 31.823 0.100 0.000 0.991 8 V HN 0.629 nan 8.190 nan 0.000 0.434 9 L N 5.316 126.657 121.223 0.196 0.000 2.307 9 L HA 0.607 4.938 4.340 -0.015 0.000 0.284 9 L C -0.744 176.221 176.870 0.159 0.000 1.023 9 L CA -0.595 54.350 54.840 0.175 0.000 0.810 9 L CB 1.628 43.850 42.059 0.272 0.000 1.231 9 L HN 0.465 nan 8.230 nan 0.000 0.423 10 L N 3.721 124.977 121.223 0.054 0.000 2.333 10 L HA 0.808 5.139 4.340 -0.015 0.000 0.280 10 L C -0.439 176.440 176.870 0.015 0.000 1.004 10 L CA -0.134 54.718 54.840 0.019 0.000 0.820 10 L CB 1.584 43.610 42.059 -0.056 0.000 1.247 10 L HN 0.636 nan 8.230 nan 0.000 0.416 11 A N 4.849 127.725 122.820 0.092 0.000 2.304 11 A HA 0.705 5.016 4.320 -0.015 0.000 0.314 11 A C -0.630 177.106 177.584 0.255 0.000 1.187 11 A CA -0.471 51.640 52.037 0.122 0.000 0.810 11 A CB 0.648 19.739 19.000 0.152 0.000 1.183 11 A HN 0.797 nan 8.150 nan 0.000 0.487 12 C N 1.315 120.729 119.300 0.189 0.000 2.358 12 C HA 1.026 5.477 4.460 -0.015 0.000 0.354 12 C C 0.922 175.956 174.990 0.072 0.000 1.183 12 C CA 0.769 59.904 59.018 0.195 0.000 2.150 12 C CB 1.065 28.866 27.740 0.102 0.000 2.361 12 C HN 1.542 nan 8.230 nan 0.000 0.535 13 G N 0.656 109.447 108.800 -0.014 0.000 2.356 13 G HA2 0.268 4.219 3.960 -0.015 0.000 0.300 13 G HA3 0.268 4.219 3.960 -0.015 0.000 0.300 13 G C 0.251 174.965 174.900 -0.310 0.000 1.331 13 G CA 0.293 45.170 45.100 -0.372 0.000 0.905 13 G HN 0.876 nan 8.290 nan 0.000 0.587 14 S N -1.091 114.411 115.700 -0.330 0.000 2.446 14 S HA 0.217 4.678 4.470 -0.015 0.000 0.225 14 S C 1.036 175.635 174.600 -0.001 0.000 1.016 14 S CA 1.009 59.165 58.200 -0.073 0.000 0.943 14 S CB -0.349 62.865 63.200 0.023 0.000 0.786 14 S HN 1.512 nan 8.310 nan 0.000 0.508 15 F N 2.104 122.026 119.950 -0.046 0.000 2.738 15 F HA -0.172 4.346 4.527 -0.014 0.000 0.232 15 F C 0.428 176.282 175.800 0.090 0.000 1.025 15 F CA 0.323 58.306 58.000 -0.028 0.000 0.895 15 F CB -2.065 36.899 39.000 -0.060 0.000 0.839 15 F HN 0.328 nan 8.300 nan 0.000 0.850 16 N N 1.780 120.589 118.700 0.182 0.000 2.818 16 N HA 0.328 5.059 4.740 -0.015 0.000 0.301 16 N C -2.591 172.965 175.510 0.078 0.000 1.821 16 N CA -1.858 51.330 53.050 0.231 0.000 0.930 16 N CB 1.022 39.631 38.487 0.204 0.000 1.263 16 N HN 0.094 nan 8.380 nan 0.000 0.487 17 P HA 0.289 nan 4.420 nan 0.000 0.286 17 P C 0.004 177.461 177.300 0.262 0.000 1.292 17 P CA -0.739 62.470 63.100 0.182 0.000 0.842 17 P CB 1.768 33.545 31.700 0.130 0.000 1.207 18 I N 0.819 121.584 120.570 0.325 0.000 2.752 18 I HA 0.100 4.261 4.170 -0.015 0.000 0.287 18 I C 0.422 176.742 176.117 0.339 0.000 1.188 18 I CA 0.604 62.208 61.300 0.508 0.000 1.427 18 I CB 0.640 38.820 38.000 0.299 0.000 1.365 18 I HN 0.494 nan 8.210 nan 0.000 0.585 19 T N 2.434 117.193 114.554 0.342 0.000 2.910 19 T HA 0.348 4.689 4.350 -0.015 0.000 0.287 19 T C 0.825 175.547 174.700 0.038 0.000 1.050 19 T CA -0.811 61.304 62.100 0.025 0.000 1.011 19 T CB 1.278 70.017 68.868 -0.214 0.000 1.195 19 T HN 0.594 nan 8.240 nan 0.000 0.540 20 N N -0.077 118.632 118.700 0.015 0.000 2.166 20 N HA -0.066 4.665 4.740 -0.015 0.000 0.186 20 N C 1.727 177.264 175.510 0.045 0.000 1.019 20 N CA 1.162 54.239 53.050 0.045 0.000 0.856 20 N CB -0.555 37.961 38.487 0.050 0.000 0.993 20 N HN 0.686 nan 8.380 nan 0.000 0.426 21 M N 0.099 119.683 119.600 -0.026 0.000 2.117 21 M HA -0.172 4.299 4.480 -0.015 0.000 0.262 21 M C 1.478 177.812 176.300 0.057 0.000 1.065 21 M CA 1.534 56.819 55.300 -0.025 0.000 1.114 21 M CB -0.162 32.373 32.600 -0.109 0.000 1.361 21 M HN 0.185 nan 8.290 nan 0.000 0.408 22 H N 0.495 119.650 119.070 0.143 0.000 2.387 22 H HA -0.088 4.460 4.556 -0.013 0.000 0.299 22 H C 2.122 177.622 175.328 0.286 0.000 1.090 22 H CA 1.613 57.796 56.048 0.225 0.000 1.332 22 H CB -0.676 29.311 29.762 0.375 0.000 1.386 22 H HN 0.430 nan 8.280 nan 0.000 0.516 23 L N 0.066 121.494 121.223 0.342 0.000 2.072 23 L HA -0.095 4.236 4.340 -0.015 0.000 0.205 23 L C 2.771 179.805 176.870 0.273 0.000 1.079 23 L CA 0.856 55.861 54.840 0.275 0.000 0.752 23 L CB -0.246 41.888 42.059 0.124 0.000 0.906 23 L HN 0.087 nan 8.230 nan 0.000 0.436 24 R N 0.639 121.256 120.500 0.195 0.000 2.091 24 R HA -0.182 4.149 4.340 -0.015 0.000 0.238 24 R C 2.228 178.636 176.300 0.179 0.000 1.136 24 R CA 1.745 57.943 56.100 0.163 0.000 0.959 24 R CB -0.369 29.995 30.300 0.106 0.000 0.856 24 R HN 0.208 nan 8.270 nan 0.000 0.437 25 M N -0.846 118.853 119.600 0.164 0.000 2.106 25 M HA -0.176 4.295 4.480 -0.015 0.000 0.259 25 M C 1.796 178.144 176.300 0.080 0.000 1.068 25 M CA 1.784 57.133 55.300 0.082 0.000 1.100 25 M CB -0.338 32.273 32.600 0.017 0.000 1.351 25 M HN 0.130 nan 8.290 nan 0.000 0.404 26 F N 0.539 120.569 119.950 0.134 0.000 2.102 26 F HA -0.210 4.308 4.527 -0.014 0.000 0.298 26 F C 2.616 178.635 175.800 0.366 0.000 1.105 26 F CA 1.262 59.388 58.000 0.210 0.000 1.239 26 F CB -0.388 38.632 39.000 0.033 0.000 0.991 26 F HN 0.107 nan 8.300 nan 0.000 0.474 27 E N 0.089 120.596 120.200 0.512 0.000 2.051 27 E HA -0.158 4.183 4.350 -0.015 0.000 0.192 27 E C 2.549 179.264 176.600 0.192 0.000 0.991 27 E CA 1.332 57.955 56.400 0.371 0.000 0.799 27 E CB -0.897 28.970 29.700 0.277 0.000 0.748 27 E HN 0.239 nan 8.360 nan 0.000 0.449 28 V N 1.725 121.733 119.914 0.156 0.000 2.343 28 V HA -0.232 3.879 4.120 -0.015 0.000 0.247 28 V C 2.470 178.617 176.094 0.088 0.000 1.051 28 V CA 1.731 64.090 62.300 0.098 0.000 1.036 28 V CB -0.862 31.004 31.823 0.072 0.000 0.654 28 V HN 0.243 nan 8.190 nan 0.000 0.451 29 A N 0.114 122.986 122.820 0.086 0.000 1.877 29 A HA -0.263 4.048 4.320 -0.015 0.000 0.216 29 A C 2.409 180.009 177.584 0.027 0.000 1.186 29 A CA 2.130 54.202 52.037 0.059 0.000 0.620 29 A CB -0.565 18.447 19.000 0.021 0.000 0.822 29 A HN 0.493 nan 8.150 nan 0.000 0.443 30 R N -0.450 120.047 120.500 -0.005 0.000 2.073 30 R HA -0.168 4.163 4.340 -0.015 0.000 0.234 30 R C 1.479 177.533 176.300 -0.409 0.000 1.134 30 R CA 1.874 57.785 56.100 -0.315 0.000 0.952 30 R CB -0.356 29.617 30.300 -0.545 0.000 0.850 30 R HN 0.427 nan 8.270 nan 0.000 0.433 31 D N -0.717 119.580 120.400 -0.171 0.000 2.144 31 D HA -0.180 4.451 4.640 -0.015 0.000 0.199 31 D C 1.707 178.001 176.300 -0.011 0.000 0.984 31 D CA 1.430 55.383 54.000 -0.078 0.000 0.834 31 D CB -0.351 40.455 40.800 0.010 0.000 0.955 31 D HN 0.435 nan 8.370 nan 0.000 0.465 32 H N 0.550 119.595 119.070 -0.041 0.000 2.293 32 H HA 0.002 4.550 4.556 -0.013 0.000 0.300 32 H C 2.181 177.522 175.328 0.023 0.000 1.082 32 H CA 1.333 57.384 56.048 0.005 0.000 1.308 32 H CB -0.417 29.351 29.762 0.011 0.000 1.375 32 H HN 0.031 nan 8.280 nan 0.000 0.495 33 L N -0.572 120.599 121.223 -0.087 0.000 2.079 33 L HA -0.219 4.112 4.340 -0.015 0.000 0.210 33 L C 2.399 179.336 176.870 0.112 0.000 1.081 33 L CA 1.706 56.510 54.840 -0.061 0.000 0.752 33 L CB -0.591 41.388 42.059 -0.134 0.000 0.896 33 L HN 0.543 nan 8.230 nan 0.000 0.433 34 H N -0.843 118.206 119.070 -0.034 0.000 2.357 34 H HA -0.146 4.401 4.556 -0.014 0.000 0.301 34 H C 2.156 177.453 175.328 -0.053 0.000 1.082 34 H CA 0.744 56.771 56.048 -0.034 0.000 1.342 34 H CB 0.195 29.922 29.762 -0.059 0.000 1.389 34 H HN 0.382 nan 8.280 nan 0.000 0.511 35 Q N 0.172 120.003 119.800 0.051 0.000 2.437 35 Q HA -0.094 4.237 4.340 -0.015 0.000 0.210 35 Q C 2.123 178.095 176.000 -0.046 0.000 0.972 35 Q CA 1.488 57.284 55.803 -0.011 0.000 0.903 35 Q CB 0.196 28.917 28.738 -0.027 0.000 0.967 35 Q HN 0.523 nan 8.270 nan 0.000 0.486 36 T N -4.409 110.109 114.554 -0.059 0.000 3.088 36 T HA 0.136 4.477 4.350 -0.015 0.000 0.259 36 T C 1.542 176.217 174.700 -0.041 0.000 1.122 36 T CA 0.559 62.635 62.100 -0.041 0.000 1.095 36 T CB 0.182 69.065 68.868 0.024 0.000 0.930 36 T HN 0.394 nan 8.240 nan 0.000 0.508 37 G N 2.239 111.018 108.800 -0.035 0.000 2.184 37 G HA2 -0.336 3.615 3.960 -0.015 0.000 0.264 37 G HA3 -0.336 3.615 3.960 -0.015 0.000 0.264 37 G C 0.693 175.524 174.900 -0.114 0.000 0.975 37 G CA 0.655 45.718 45.100 -0.062 0.000 0.642 37 G HN 0.807 nan 8.290 nan 0.000 0.536 38 M N -2.339 117.144 119.600 -0.195 0.000 2.300 38 M HA 0.620 5.091 4.480 -0.015 0.000 0.313 38 M C 0.030 176.034 176.300 -0.494 0.000 0.988 38 M CA -0.375 54.704 55.300 -0.368 0.000 1.012 38 M CB 0.491 32.796 32.600 -0.492 0.000 1.586 38 M HN 0.104 nan 8.290 nan 0.000 0.562 39 Y N 0.943 121.243 120.300 0.001 0.000 2.545 39 Y HA 0.584 5.126 4.550 -0.015 0.000 0.348 39 Y C -0.618 175.321 175.900 0.064 0.000 1.002 39 Y CA -0.915 57.200 58.100 0.025 0.000 1.039 39 Y CB 1.857 40.321 38.460 0.007 0.000 1.271 39 Y HN 0.139 nan 8.280 nan 0.000 0.467 40 Q N 1.878 121.822 119.800 0.241 0.000 2.337 40 Q HA 0.516 4.847 4.340 -0.015 0.000 0.264 40 Q C -2.070 174.068 176.000 0.230 0.000 1.007 40 Q CA -0.646 55.247 55.803 0.149 0.000 0.727 40 Q CB 1.560 30.297 28.738 -0.002 0.000 1.256 40 Q HN 0.612 nan 8.270 nan 0.000 0.467 41 V N 6.892 127.020 119.914 0.356 0.000 2.439 41 V HA 0.062 4.173 4.120 -0.015 0.000 0.271 41 V C 1.224 177.375 176.094 0.094 0.000 1.040 41 V CA 0.289 62.656 62.300 0.112 0.000 1.002 41 V CB 0.372 32.110 31.823 -0.141 0.000 1.000 41 V HN 0.869 nan 8.190 nan 0.000 0.477 42 I N 1.511 122.161 120.570 0.132 0.000 3.941 42 I HA 0.416 4.577 4.170 -0.015 0.000 0.321 42 I C 0.547 176.798 176.117 0.224 0.000 1.284 42 I CA 0.375 61.755 61.300 0.133 0.000 1.226 42 I CB 0.315 38.373 38.000 0.097 0.000 1.045 42 I HN 0.682 nan 8.210 nan 0.000 0.420 43 Q N 0.603 120.601 119.800 0.329 0.000 2.666 43 Q HA 0.566 4.896 4.340 -0.015 0.000 0.276 43 Q C -1.595 174.634 176.000 0.383 0.000 0.952 43 Q CA -0.598 55.431 55.803 0.377 0.000 0.850 43 Q CB 2.126 30.961 28.738 0.160 0.000 1.512 43 Q HN 0.317 nan 8.270 nan 0.000 0.395 44 G N 2.069 110.917 108.800 0.080 0.000 2.495 44 G HA2 0.746 4.697 3.960 -0.015 0.000 0.318 44 G HA3 0.746 4.697 3.960 -0.015 0.000 0.318 44 G C -1.190 173.547 174.900 -0.272 0.000 1.257 44 G CA -0.486 44.540 45.100 -0.124 0.000 0.962 44 G HN 0.495 nan 8.290 nan 0.000 0.483 45 I N 2.327 122.845 120.570 -0.087 0.000 2.466 45 I HA 0.318 4.479 4.170 -0.015 0.000 0.289 45 I C -0.667 175.388 176.117 -0.104 0.000 1.026 45 I CA -0.827 60.363 61.300 -0.182 0.000 1.078 45 I CB 2.240 40.097 38.000 -0.237 0.000 1.249 45 I HN 0.116 nan 8.210 nan 0.000 0.429 46 I N 4.450 124.864 120.570 -0.260 0.000 2.321 46 I HA 0.206 4.367 4.170 -0.015 0.000 0.291 46 I C 0.256 176.209 176.117 -0.274 0.000 0.998 46 I CA 0.019 61.102 61.300 -0.361 0.000 1.227 46 I CB 1.517 39.113 38.000 -0.673 0.000 1.368 46 I HN 0.473 nan 8.210 nan 0.000 0.466 47 S N 8.908 124.540 115.700 -0.114 0.000 2.532 47 S HA 0.491 4.952 4.470 -0.015 0.000 0.256 47 S C -2.517 172.181 174.600 0.163 0.000 1.298 47 S CA -1.375 56.849 58.200 0.040 0.000 1.166 47 S CB 0.661 63.929 63.200 0.114 0.000 1.022 47 S HN 0.259 nan 8.310 nan 0.000 0.480 48 P HA 0.059 nan 4.420 nan 0.000 0.268 48 P C -0.122 177.286 177.300 0.180 0.000 1.205 48 P CA -0.291 62.974 63.100 0.274 0.000 0.771 48 P CB 0.630 32.432 31.700 0.171 0.000 0.858 49 V N 3.823 123.840 119.914 0.171 0.000 2.872 49 V HA 0.025 4.136 4.120 -0.015 0.000 0.307 49 V C 0.723 176.902 176.094 0.141 0.000 1.072 49 V CA -0.224 62.152 62.300 0.126 0.000 1.148 49 V CB 0.209 32.076 31.823 0.075 0.000 0.954 49 V HN 0.718 nan 8.190 nan 0.000 0.490 50 N N 3.966 122.754 118.700 0.146 0.000 2.399 50 N HA 0.040 4.771 4.740 -0.015 0.000 0.250 50 N C 0.452 176.058 175.510 0.160 0.000 1.272 50 N CA -0.061 53.054 53.050 0.107 0.000 0.928 50 N CB 0.886 39.399 38.487 0.044 0.000 1.158 50 N HN 0.654 nan 8.380 nan 0.000 0.463 51 D N -0.167 120.294 120.400 0.101 0.000 2.310 51 D HA -0.115 4.516 4.640 -0.015 0.000 0.212 51 D C 1.411 177.766 176.300 0.092 0.000 0.965 51 D CA 1.455 55.511 54.000 0.093 0.000 0.879 51 D CB -0.289 40.540 40.800 0.048 0.000 0.921 51 D HN 0.816 nan 8.370 nan 0.000 0.510 52 T N -2.376 112.248 114.554 0.117 0.000 3.055 52 T HA -0.129 4.212 4.350 -0.015 0.000 0.265 52 T C 0.973 175.720 174.700 0.078 0.000 1.111 52 T CA -0.242 61.912 62.100 0.091 0.000 1.118 52 T CB -0.434 68.499 68.868 0.109 0.000 0.909 52 T HN 0.032 nan 8.240 nan 0.000 0.501 53 Y N 2.856 123.159 120.300 0.006 0.000 2.480 53 Y HA 0.394 4.934 4.550 -0.016 0.000 0.338 53 Y C 1.144 176.926 175.900 -0.197 0.000 1.220 53 Y CA 0.583 58.574 58.100 -0.182 0.000 1.430 53 Y CB -0.201 38.163 38.460 -0.160 0.000 1.311 53 Y HN 0.664 nan 8.280 nan 0.000 0.575 54 G N 4.543 112.433 108.800 -1.516 0.000 2.749 54 G HA2 -0.286 3.665 3.960 -0.015 0.000 0.242 54 G HA3 -0.286 3.665 3.960 -0.015 0.000 0.242 54 G C -0.311 174.273 174.900 -0.528 0.000 1.364 54 G CA 0.225 44.612 45.100 -1.187 0.000 0.888 54 G HN 1.149 nan 8.290 nan 0.000 0.566 55 K N -0.875 119.295 120.400 -0.383 0.000 2.619 55 K HA 0.481 4.792 4.320 -0.015 0.000 0.201 55 K C 0.205 176.713 176.600 -0.154 0.000 1.090 55 K CA -0.313 55.840 56.287 -0.223 0.000 1.063 55 K CB 0.960 33.345 32.500 -0.192 0.000 0.810 55 K HN 0.511 nan 8.250 nan 0.000 0.506 56 K N 1.536 121.844 120.400 -0.153 0.000 2.345 56 K HA 0.193 4.503 4.320 -0.015 0.000 0.255 56 K C -1.347 175.228 176.600 -0.041 0.000 0.934 56 K CA -0.619 55.621 56.287 -0.079 0.000 0.801 56 K CB 1.576 34.038 32.500 -0.063 0.000 1.137 56 K HN -0.035 nan 8.250 nan 0.000 0.424 57 D N 2.769 123.163 120.400 -0.010 0.000 2.488 57 D HA 0.120 4.751 4.640 -0.015 0.000 0.238 57 D C -0.608 175.729 176.300 0.061 0.000 1.138 57 D CA 0.603 54.614 54.000 0.019 0.000 0.873 57 D CB 0.473 41.288 40.800 0.024 0.000 1.183 57 D HN 0.282 nan 8.370 nan 0.000 0.458 58 L N 1.536 122.803 121.223 0.072 0.000 2.388 58 L HA 0.636 4.967 4.340 -0.015 0.000 0.264 58 L C 0.181 177.115 176.870 0.106 0.000 0.998 58 L CA -1.440 53.471 54.840 0.119 0.000 0.817 58 L CB 1.821 43.953 42.059 0.122 0.000 1.338 58 L HN 0.364 nan 8.230 nan 0.000 0.414 59 A N 1.485 124.384 122.820 0.132 0.000 2.448 59 A HA 0.576 4.887 4.320 -0.015 0.000 0.239 59 A C 0.528 178.184 177.584 0.121 0.000 1.080 59 A CA 0.183 52.263 52.037 0.071 0.000 0.779 59 A CB 0.334 19.340 19.000 0.011 0.000 1.026 59 A HN 0.850 nan 8.150 nan 0.000 0.499 60 A N 1.073 123.970 122.820 0.127 0.000 2.520 60 A HA 0.374 4.685 4.320 -0.015 0.000 0.235 60 A C 1.648 179.269 177.584 0.061 0.000 1.065 60 A CA 0.458 52.528 52.037 0.053 0.000 0.764 60 A CB -0.291 18.680 19.000 -0.049 0.000 1.002 60 A HN 2.037 nan 8.150 nan 0.000 0.502 61 S N 1.006 116.735 115.700 0.048 0.000 2.420 61 S HA -0.311 4.150 4.470 -0.015 0.000 0.237 61 S C 1.660 176.271 174.600 0.018 0.000 1.023 61 S CA 1.999 60.227 58.200 0.047 0.000 0.991 61 S CB -0.778 62.442 63.200 0.034 0.000 0.792 61 S HN 1.027 nan 8.310 nan 0.000 0.488 62 H N 1.463 120.459 119.070 -0.125 0.000 2.352 62 H HA -0.117 4.430 4.556 -0.015 0.000 0.299 62 H C 2.142 177.394 175.328 -0.127 0.000 1.097 62 H CA 2.303 58.250 56.048 -0.169 0.000 1.311 62 H CB -0.338 29.254 29.762 -0.283 0.000 1.377 62 H HN 0.513 nan 8.280 nan 0.000 0.504 63 H N -0.004 119.091 119.070 0.041 0.000 2.395 63 H HA 0.049 4.596 4.556 -0.015 0.000 0.299 63 H C 2.410 177.656 175.328 -0.136 0.000 1.070 63 H CA 1.206 57.240 56.048 -0.023 0.000 1.356 63 H CB -0.025 29.828 29.762 0.151 0.000 1.401 63 H HN 0.395 nan 8.280 nan 0.000 0.524 64 R N 0.110 120.661 120.500 0.086 0.000 2.092 64 R HA -0.049 4.282 4.340 -0.015 0.000 0.231 64 R C 2.384 178.658 176.300 -0.043 0.000 1.119 64 R CA 0.928 57.071 56.100 0.071 0.000 0.970 64 R CB -0.140 30.246 30.300 0.144 0.000 0.864 64 R HN 0.062 nan 8.270 nan 0.000 0.440 65 V N 0.952 120.807 119.914 -0.100 0.000 2.427 65 V HA -0.203 3.908 4.120 -0.015 0.000 0.248 65 V C 2.411 178.360 176.094 -0.242 0.000 1.051 65 V CA 1.885 64.093 62.300 -0.155 0.000 1.048 65 V CB -0.547 31.190 31.823 -0.142 0.000 0.666 65 V HN 0.384 nan 8.190 nan 0.000 0.456 66 A N -0.447 122.160 122.820 -0.356 0.000 1.877 66 A HA -0.233 4.078 4.320 -0.015 0.000 0.216 66 A C 2.244 179.533 177.584 -0.492 0.000 1.186 66 A CA 2.172 53.920 52.037 -0.482 0.000 0.620 66 A CB -0.461 18.101 19.000 -0.731 0.000 0.822 66 A HN 0.483 nan 8.150 nan 0.000 0.443 67 M N -0.606 118.701 119.600 -0.489 0.000 2.117 67 M HA -0.146 4.325 4.480 -0.015 0.000 0.262 67 M C 2.551 178.747 176.300 -0.174 0.000 1.065 67 M CA 1.417 56.533 55.300 -0.308 0.000 1.114 67 M CB -0.474 32.047 32.600 -0.133 0.000 1.361 67 M HN 0.493 nan 8.290 nan 0.000 0.408 68 A N 0.492 123.211 122.820 -0.168 0.000 1.902 68 A HA -0.202 4.109 4.320 -0.015 0.000 0.217 68 A C 2.164 179.629 177.584 -0.198 0.000 1.181 68 A CA 1.923 53.847 52.037 -0.187 0.000 0.623 68 A CB -0.762 18.081 19.000 -0.263 0.000 0.818 68 A HN 0.491 nan 8.150 nan 0.000 0.443 69 R N -0.250 120.131 120.500 -0.198 0.000 2.073 69 R HA -0.083 4.248 4.340 -0.015 0.000 0.234 69 R C 1.961 178.178 176.300 -0.138 0.000 1.134 69 R CA 1.712 57.710 56.100 -0.170 0.000 0.952 69 R CB -0.453 29.751 30.300 -0.159 0.000 0.850 69 R HN 0.496 nan 8.270 nan 0.000 0.433 70 L N 0.356 121.497 121.223 -0.138 0.000 2.046 70 L HA -0.106 4.225 4.340 -0.015 0.000 0.208 70 L C 2.748 179.577 176.870 -0.070 0.000 1.077 70 L CA 1.296 56.085 54.840 -0.085 0.000 0.747 70 L CB -0.543 41.473 42.059 -0.073 0.000 0.896 70 L HN 0.358 nan 8.230 nan 0.000 0.432 71 A N -0.178 122.593 122.820 -0.083 0.000 1.972 71 A HA -0.098 4.213 4.320 -0.015 0.000 0.219 71 A C 2.066 179.594 177.584 -0.094 0.000 1.169 71 A CA 1.238 53.236 52.037 -0.065 0.000 0.635 71 A CB -0.516 18.452 19.000 -0.054 0.000 0.810 71 A HN 0.419 nan 8.150 nan 0.000 0.446 72 L N -0.888 120.251 121.223 -0.139 0.000 2.592 72 L HA 0.033 4.364 4.340 -0.015 0.000 0.227 72 L C 2.230 179.021 176.870 -0.132 0.000 1.127 72 L CA 0.099 54.832 54.840 -0.179 0.000 0.884 72 L CB -0.082 41.824 42.059 -0.257 0.000 1.065 72 L HN 0.323 nan 8.230 nan 0.000 0.457 73 Q N 0.757 120.504 119.800 -0.088 0.000 2.135 73 Q HA -0.170 4.161 4.340 -0.015 0.000 0.204 73 Q C 2.033 178.008 176.000 -0.042 0.000 0.981 73 Q CA 2.069 57.837 55.803 -0.058 0.000 0.856 73 Q CB -0.179 28.537 28.738 -0.036 0.000 0.902 73 Q HN 0.482 nan 8.270 nan 0.000 0.425 74 T N -3.010 111.522 114.554 -0.035 0.000 3.235 74 T HA 0.262 4.603 4.350 -0.015 0.000 0.251 74 T C 0.391 175.085 174.700 -0.010 0.000 1.060 74 T CA 0.117 62.211 62.100 -0.011 0.000 0.949 74 T CB 0.115 68.987 68.868 0.006 0.000 1.020 74 T HN 0.060 nan 8.240 nan 0.000 0.564 75 S N 1.829 117.496 115.700 -0.054 0.000 2.475 75 S HA 0.397 4.858 4.470 -0.015 0.000 0.298 75 S C 0.313 174.896 174.600 -0.028 0.000 1.119 75 S CA -0.679 57.480 58.200 -0.069 0.000 1.085 75 S CB 1.031 64.076 63.200 -0.258 0.000 1.028 75 S HN 0.502 nan 8.310 nan 0.000 0.489 76 D N 3.392 123.850 120.400 0.097 0.000 2.368 76 D HA 0.092 4.723 4.640 -0.015 0.000 0.218 76 D C 0.863 177.285 176.300 0.202 0.000 1.112 76 D CA -0.184 53.886 54.000 0.116 0.000 0.834 76 D CB -0.135 40.742 40.800 0.127 0.000 0.953 76 D HN 0.732 nan 8.370 nan 0.000 0.505 77 W N 0.063 121.326 121.300 -0.062 0.000 1.857 77 W HA 0.380 5.030 4.660 -0.018 0.000 0.244 77 W C -0.932 175.513 176.519 -0.123 0.000 0.859 77 W CA -0.479 56.827 57.345 -0.064 0.000 1.112 77 W CB -0.115 29.329 29.460 -0.026 0.000 0.967 77 W HN -0.244 nan 8.180 nan 0.000 0.524 78 I N 4.165 124.246 120.570 -0.814 0.000 2.441 78 I HA 0.498 4.659 4.170 -0.015 0.000 0.295 78 I C 0.128 175.912 176.117 -0.556 0.000 0.994 78 I CA -0.912 59.817 61.300 -0.952 0.000 1.144 78 I CB 1.758 38.916 38.000 -1.403 0.000 1.314 78 I HN -0.138 nan 8.210 nan 0.000 0.445 79 R N 4.461 124.690 120.500 -0.451 0.000 2.808 79 R HA 0.759 5.090 4.340 -0.015 0.000 0.272 79 R C -1.776 174.344 176.300 -0.300 0.000 0.995 79 R CA -0.801 55.116 56.100 -0.305 0.000 0.917 79 R CB 2.115 32.303 30.300 -0.187 0.000 1.217 79 R HN 0.363 nan 8.270 nan 0.000 0.471 80 V N 1.449 121.217 119.914 -0.243 0.000 2.567 80 V HA 0.302 4.413 4.120 -0.015 0.000 0.289 80 V C -0.902 175.116 176.094 -0.126 0.000 1.049 80 V CA -0.161 62.004 62.300 -0.226 0.000 0.969 80 V CB 1.465 33.154 31.823 -0.223 0.000 0.995 80 V HN 0.875 nan 8.190 nan 0.000 0.471 81 D N 7.312 127.666 120.400 -0.077 0.000 2.481 81 D HA 0.439 5.070 4.640 -0.015 0.000 0.246 81 D C -2.089 174.270 176.300 0.099 0.000 1.109 81 D CA -1.624 52.406 54.000 0.050 0.000 0.845 81 D CB 2.665 43.550 40.800 0.142 0.000 1.160 81 D HN 0.424 nan 8.370 nan 0.000 0.534 82 P HA -0.019 nan 4.420 nan 0.000 0.245 82 P C 1.476 178.833 177.300 0.096 0.000 1.212 82 P CA -0.093 63.044 63.100 0.062 0.000 0.774 82 P CB 0.114 31.822 31.700 0.014 0.000 0.999 83 W N 2.735 124.031 121.300 -0.007 0.000 2.302 83 W HA -0.246 4.404 4.660 -0.016 0.000 0.320 83 W C 2.344 178.785 176.519 -0.130 0.000 1.241 83 W CA 2.554 59.843 57.345 -0.092 0.000 1.264 83 W CB -0.601 28.751 29.460 -0.179 0.000 1.154 83 W HN 0.040 nan 8.180 nan 0.000 0.483 84 E N -0.148 120.129 120.200 0.129 0.000 2.085 84 E HA -0.279 4.062 4.350 -0.015 0.000 0.194 84 E C 2.202 178.657 176.600 -0.242 0.000 0.994 84 E CA 2.265 58.584 56.400 -0.134 0.000 0.801 84 E CB -0.504 29.287 29.700 0.151 0.000 0.743 84 E HN 0.319 nan 8.360 nan 0.000 0.453 85 S N -0.392 115.246 115.700 -0.102 0.000 2.481 85 S HA -0.055 4.406 4.470 -0.015 0.000 0.231 85 S C 1.441 175.963 174.600 -0.130 0.000 0.996 85 S CA 0.739 58.894 58.200 -0.074 0.000 0.942 85 S CB -0.026 63.170 63.200 -0.006 0.000 0.768 85 S HN 0.303 nan 8.310 nan 0.000 0.520 86 E N 0.514 120.585 120.200 -0.215 0.000 2.478 86 E HA 0.121 4.462 4.350 -0.015 0.000 0.194 86 E C 0.090 176.505 176.600 -0.308 0.000 1.045 86 E CA -0.049 56.221 56.400 -0.218 0.000 0.868 86 E CB 0.143 29.726 29.700 -0.196 0.000 0.885 86 E HN 0.450 nan 8.360 nan 0.000 0.505 87 Q N -0.073 119.461 119.800 -0.444 0.000 2.394 87 Q HA 0.147 4.478 4.340 -0.015 0.000 0.248 87 Q C 0.935 176.793 176.000 -0.237 0.000 0.992 87 Q CA 0.083 55.617 55.803 -0.448 0.000 0.888 87 Q CB 0.958 29.326 28.738 -0.617 0.000 1.257 87 Q HN 0.137 nan 8.270 nan 0.000 0.462 88 A N 2.534 125.246 122.820 -0.181 0.000 1.908 88 A HA -0.188 4.123 4.320 -0.015 0.000 0.218 88 A C 0.758 178.306 177.584 -0.060 0.000 1.181 88 A CA 2.010 53.988 52.037 -0.099 0.000 0.627 88 A CB -0.116 18.839 19.000 -0.075 0.000 0.818 88 A HN 0.741 nan 8.150 nan 0.000 0.445 89 Q N -3.665 116.096 119.800 -0.065 0.000 2.528 89 Q HA 0.472 4.803 4.340 -0.015 0.000 0.289 89 Q C -0.696 175.321 176.000 0.029 0.000 1.091 89 Q CA -1.175 54.638 55.803 0.017 0.000 0.797 89 Q CB 0.713 29.480 28.738 0.048 0.000 1.466 89 Q HN 0.389 nan 8.270 nan 0.000 0.436 90 W N 2.321 123.610 121.300 -0.018 0.000 2.231 90 W HA 0.290 4.941 4.660 -0.016 0.000 0.341 90 W C -0.931 175.580 176.519 -0.013 0.000 1.298 90 W CA 0.048 57.395 57.345 0.004 0.000 1.266 90 W CB 0.666 30.186 29.460 0.100 0.000 1.172 90 W HN 0.733 nan 8.180 nan 0.000 0.568 91 M N 4.458 123.334 119.600 -1.206 0.000 2.535 91 M HA 0.283 4.754 4.480 -0.015 0.000 0.314 91 M C -0.569 174.781 176.300 -1.584 0.000 1.153 91 M CA -0.668 53.982 55.300 -1.084 0.000 0.924 91 M CB 1.624 33.922 32.600 -0.504 0.000 1.710 91 M HN 0.494 nan 8.290 nan 0.000 0.451 92 E N 1.147 120.705 120.200 -1.071 0.000 2.404 92 E HA 0.091 4.432 4.350 -0.015 0.000 0.261 92 E C 0.671 177.078 176.600 -0.322 0.000 1.074 92 E CA 0.313 56.321 56.400 -0.652 0.000 0.917 92 E CB 0.845 30.403 29.700 -0.236 0.000 0.965 92 E HN 0.708 nan 8.360 nan 0.000 0.433 93 T N 1.009 115.515 114.554 -0.079 0.000 2.665 93 T HA -0.212 4.129 4.350 -0.015 0.000 0.268 93 T C 1.802 176.477 174.700 -0.041 0.000 1.035 93 T CA 1.247 63.367 62.100 0.034 0.000 1.151 93 T CB -0.149 68.891 68.868 0.285 0.000 0.862 93 T HN 0.300 nan 8.240 nan 0.000 0.438 94 V N 1.325 121.198 119.914 -0.069 0.000 2.469 94 V HA -0.224 3.887 4.120 -0.015 0.000 0.251 94 V C 2.240 178.234 176.094 -0.167 0.000 1.064 94 V CA 1.830 64.038 62.300 -0.152 0.000 1.066 94 V CB -0.425 31.242 31.823 -0.259 0.000 0.667 94 V HN 0.507 nan 8.190 nan 0.000 0.461 95 K N -0.902 119.403 120.400 -0.159 0.000 2.155 95 K HA -0.042 4.269 4.320 -0.015 0.000 0.203 95 K C 1.897 178.486 176.600 -0.018 0.000 1.052 95 K CA 1.297 57.536 56.287 -0.079 0.000 0.948 95 K CB -0.146 32.308 32.500 -0.078 0.000 0.728 95 K HN 0.442 nan 8.250 nan 0.000 0.448 96 V N 1.732 121.639 119.914 -0.012 0.000 2.379 96 V HA -0.196 3.915 4.120 -0.015 0.000 0.245 96 V C 2.156 178.249 176.094 -0.002 0.000 1.044 96 V CA 1.400 63.758 62.300 0.097 0.000 1.036 96 V CB -0.401 31.512 31.823 0.150 0.000 0.664 96 V HN 0.238 nan 8.190 nan 0.000 0.453 97 L N -0.429 120.684 121.223 -0.184 0.000 2.017 97 L HA -0.193 4.138 4.340 -0.015 0.000 0.208 97 L C 2.825 179.440 176.870 -0.426 0.000 1.073 97 L CA 1.775 56.321 54.840 -0.490 0.000 0.745 97 L CB -0.546 40.851 42.059 -1.105 0.000 0.894 97 L HN 0.226 nan 8.230 nan 0.000 0.432 98 R N -1.233 119.124 120.500 -0.238 0.000 2.091 98 R HA -0.234 4.097 4.340 -0.015 0.000 0.238 98 R C 2.302 178.584 176.300 -0.029 0.000 1.136 98 R CA 1.778 57.901 56.100 0.038 0.000 0.959 98 R CB -0.630 29.711 30.300 0.068 0.000 0.856 98 R HN 0.422 nan 8.270 nan 0.000 0.437 99 H N 0.110 119.023 119.070 -0.263 0.000 2.293 99 H HA -0.110 4.436 4.556 -0.015 0.000 0.300 99 H C 1.964 176.972 175.328 -0.533 0.000 1.082 99 H CA 1.827 57.548 56.048 -0.544 0.000 1.308 99 H CB -0.099 28.959 29.762 -1.174 0.000 1.375 99 H HN 0.236 nan 8.280 nan 0.000 0.495 100 H N -1.339 117.509 119.070 -0.371 0.000 2.421 100 H HA -0.118 4.430 4.556 -0.014 0.000 0.298 100 H C 2.151 177.359 175.328 -0.200 0.000 1.087 100 H CA 1.535 57.397 56.048 -0.310 0.000 1.330 100 H CB -0.362 29.326 29.762 -0.124 0.000 1.388 100 H HN 0.598 nan 8.280 nan 0.000 0.526 101 H N 0.654 119.679 119.070 -0.075 0.000 2.293 101 H HA -0.072 4.475 4.556 -0.015 0.000 0.300 101 H C 2.269 177.562 175.328 -0.059 0.000 1.082 101 H CA 1.937 58.009 56.048 0.040 0.000 1.308 101 H CB 0.140 30.062 29.762 0.267 0.000 1.375 101 H HN 0.039 nan 8.280 nan 0.000 0.495 102 S N 0.101 115.743 115.700 -0.097 0.000 2.400 102 S HA -0.187 4.274 4.470 -0.015 0.000 0.232 102 S C 1.970 176.404 174.600 -0.277 0.000 1.025 102 S CA 1.450 59.540 58.200 -0.182 0.000 0.993 102 S CB -0.222 62.868 63.200 -0.183 0.000 0.808 102 S HN 0.478 nan 8.310 nan 0.000 0.478 103 K N 0.960 121.130 120.400 -0.383 0.000 2.211 103 K HA 0.063 4.374 4.320 -0.015 0.000 0.203 103 K C 1.693 178.176 176.600 -0.195 0.000 1.050 103 K CA 0.776 56.866 56.287 -0.327 0.000 0.945 103 K CB -0.105 32.150 32.500 -0.409 0.000 0.732 103 K HN 0.317 nan 8.250 nan 0.000 0.451 104 L N 1.010 122.116 121.223 -0.196 0.000 2.341 104 L HA 0.055 4.386 4.340 -0.015 0.000 0.214 104 L C 0.971 177.740 176.870 -0.168 0.000 1.115 104 L CA -0.015 54.733 54.840 -0.154 0.000 0.820 104 L CB -0.083 41.885 42.059 -0.151 0.000 0.944 104 L HN 0.133 nan 8.230 nan 0.000 0.452 127 V N 1.415 121.340 119.914 0.018 0.000 2.532 127 V HA 0.690 4.801 4.120 -0.015 0.000 0.295 127 V C -2.489 173.630 176.094 0.042 0.000 1.041 127 V CA -1.961 60.342 62.300 0.004 0.000 0.926 127 V CB 1.400 33.200 31.823 -0.038 0.000 0.992 127 V HN 0.348 nan 8.190 nan 0.000 0.457 128 P HA 0.188 nan 4.420 nan 0.000 0.269 128 P C -0.986 176.391 177.300 0.128 0.000 1.215 128 P CA -0.050 63.099 63.100 0.082 0.000 0.780 128 P CB 0.292 32.034 31.700 0.069 0.000 0.898 129 E N 1.114 121.406 120.200 0.153 0.000 2.194 129 E HA 0.222 4.563 4.350 -0.015 0.000 0.284 129 E C -0.589 176.126 176.600 0.193 0.000 1.035 129 E CA -0.764 55.748 56.400 0.187 0.000 0.836 129 E CB 0.676 30.480 29.700 0.173 0.000 1.070 129 E HN 0.243 nan 8.360 nan 0.000 0.401 130 L N 4.262 125.661 121.223 0.293 0.000 2.260 130 L HA 0.219 4.550 4.340 -0.015 0.000 0.289 130 L C -0.732 176.283 176.870 0.242 0.000 1.057 130 L CA 0.154 55.153 54.840 0.265 0.000 0.811 130 L CB 0.188 42.454 42.059 0.345 0.000 1.184 130 L HN 0.338 nan 8.230 nan 0.000 0.429 131 K N 4.921 125.399 120.400 0.130 0.000 2.318 131 K HA 0.463 4.774 4.320 -0.015 0.000 0.249 131 K C -1.339 175.290 176.600 0.048 0.000 0.942 131 K CA -1.137 55.212 56.287 0.104 0.000 0.808 131 K CB 2.397 34.932 32.500 0.059 0.000 1.189 131 K HN 0.380 nan 8.250 nan 0.000 0.428 132 L N 3.297 124.547 121.223 0.044 0.000 2.319 132 L HA 0.236 4.567 4.340 -0.015 0.000 0.280 132 L C -1.004 175.859 176.870 -0.011 0.000 1.099 132 L CA -0.498 54.349 54.840 0.011 0.000 0.828 132 L CB 0.578 42.656 42.059 0.032 0.000 1.150 132 L HN 0.476 nan 8.230 nan 0.000 0.442 133 L N 7.089 128.271 121.223 -0.068 0.000 2.275 133 L HA 0.683 5.014 4.340 -0.015 0.000 0.288 133 L C -0.382 176.418 176.870 -0.116 0.000 1.046 133 L CA -0.035 54.722 54.840 -0.138 0.000 0.805 133 L CB 0.637 42.494 42.059 -0.336 0.000 1.193 133 L HN 0.909 nan 8.230 nan 0.000 0.426 134 C N 1.755 120.998 119.300 -0.095 0.000 3.320 134 C HA 0.926 5.377 4.460 -0.015 0.000 0.335 134 C C 0.413 175.350 174.990 -0.088 0.000 1.430 134 C CA -0.410 58.558 59.018 -0.085 0.000 1.271 134 C CB 0.960 28.656 27.740 -0.074 0.000 1.609 134 C HN 1.108 nan 8.230 nan 0.000 0.457 135 G N -0.234 108.509 108.800 -0.095 0.000 2.504 135 G HA2 0.569 4.520 3.960 -0.015 0.000 0.288 135 G HA3 0.569 4.520 3.960 -0.015 0.000 0.288 135 G C 0.917 175.723 174.900 -0.156 0.000 1.182 135 G CA -0.033 45.003 45.100 -0.107 0.000 0.894 135 G HN 1.876 nan 8.290 nan 0.000 0.521 136 A N 0.375 123.100 122.820 -0.158 0.000 2.125 136 A HA -0.070 4.241 4.320 -0.015 0.000 0.219 136 A C 1.970 179.377 177.584 -0.295 0.000 1.156 136 A CA 1.984 53.942 52.037 -0.131 0.000 0.671 136 A CB -0.329 18.650 19.000 -0.034 0.000 0.794 136 A HN 0.718 nan 8.150 nan 0.000 0.459 137 D N -0.026 120.009 120.400 -0.608 0.000 2.219 137 D HA -0.104 4.527 4.640 -0.015 0.000 0.205 137 D C 1.691 177.798 176.300 -0.321 0.000 0.970 137 D CA 1.330 54.915 54.000 -0.692 0.000 0.851 137 D CB -0.743 39.752 40.800 -0.509 0.000 0.943 137 D HN 0.260 nan 8.370 nan 0.000 0.488 138 V N 0.651 120.391 119.914 -0.290 0.000 2.427 138 V HA -0.180 3.931 4.120 -0.015 0.000 0.248 138 V C 2.561 178.282 176.094 -0.623 0.000 1.051 138 V CA 0.804 62.911 62.300 -0.321 0.000 1.048 138 V CB -0.482 31.186 31.823 -0.258 0.000 0.666 138 V HN 0.115 nan 8.190 nan 0.000 0.456 139 L N 0.193 121.107 121.223 -0.516 0.000 2.131 139 L HA -0.159 4.172 4.340 -0.015 0.000 0.210 139 L C 2.370 178.935 176.870 -0.509 0.000 1.092 139 L CA 1.927 56.467 54.840 -0.500 0.000 0.759 139 L CB -0.691 41.336 42.059 -0.053 0.000 0.903 139 L HN 0.255 nan 8.230 nan 0.000 0.435 140 K N -1.251 118.788 120.400 -0.601 0.000 2.103 140 K HA -0.145 4.166 4.320 -0.015 0.000 0.204 140 K C 2.006 178.402 176.600 -0.340 0.000 1.052 140 K CA 1.539 57.358 56.287 -0.780 0.000 0.945 140 K CB -0.078 32.028 32.500 -0.657 0.000 0.722 140 K HN 0.542 nan 8.250 nan 0.000 0.443 141 T N -1.458 112.954 114.554 -0.236 0.000 2.881 141 T HA -0.128 4.213 4.350 -0.015 0.000 0.270 141 T C 1.738 176.564 174.700 0.210 0.000 1.068 141 T CA 0.927 63.038 62.100 0.018 0.000 1.131 141 T CB -0.631 68.326 68.868 0.148 0.000 0.871 141 T HN 0.235 nan 8.240 nan 0.000 0.479 142 F N 2.041 121.969 119.950 -0.038 0.000 2.154 142 F HA -0.150 4.370 4.527 -0.011 0.000 0.301 142 F C 2.917 178.727 175.800 0.017 0.000 1.087 142 F CA 1.143 59.024 58.000 -0.198 0.000 1.274 142 F CB -0.390 38.391 39.000 -0.366 0.000 1.009 142 F HN 0.267 nan 8.300 nan 0.000 0.485 143 Q N -0.510 119.385 119.800 0.159 0.000 2.436 143 Q HA -0.041 4.290 4.340 -0.015 0.000 0.209 143 Q C 0.342 176.409 176.000 0.112 0.000 0.965 143 Q CA 0.565 56.428 55.803 0.099 0.000 0.910 143 Q CB -0.339 28.410 28.738 0.018 0.000 0.980 143 Q HN 0.176 nan 8.270 nan 0.000 0.491 144 T N 4.270 118.917 114.554 0.155 0.000 2.779 144 T HA 0.142 4.483 4.350 -0.015 0.000 0.296 144 T C -2.219 172.566 174.700 0.141 0.000 0.938 144 T CA -1.118 61.058 62.100 0.128 0.000 1.119 144 T CB 0.690 69.633 68.868 0.125 0.000 0.891 144 T HN 0.098 nan 8.240 nan 0.000 0.526 145 P HA 0.116 nan 4.420 nan 0.000 0.268 145 P C 0.129 177.466 177.300 0.062 0.000 1.204 145 P CA -0.166 62.980 63.100 0.077 0.000 0.768 145 P CB 0.444 32.175 31.700 0.051 0.000 0.842 146 N N -0.414 118.323 118.700 0.062 0.000 2.909 146 N HA -0.175 4.556 4.740 -0.015 0.000 0.242 146 N C 0.525 176.047 175.510 0.020 0.000 0.975 146 N CA 0.709 53.779 53.050 0.035 0.000 0.921 146 N CB -1.592 36.903 38.487 0.014 0.000 1.112 146 N HN 0.347 nan 8.380 nan 0.000 0.581 147 L N -1.458 119.796 121.223 0.051 0.000 2.269 147 L HA 0.333 4.664 4.340 -0.015 0.000 0.200 147 L C 0.081 176.877 176.870 -0.123 0.000 1.069 147 L CA 1.266 56.082 54.840 -0.040 0.000 0.804 147 L CB 0.126 42.200 42.059 0.025 0.000 0.987 147 L HN 0.236 nan 8.230 nan 0.000 0.468 148 W N 0.632 122.004 121.300 0.120 0.000 2.666 148 W HA 0.480 5.130 4.660 -0.017 0.000 0.334 148 W C -0.242 176.296 176.519 0.033 0.000 1.051 148 W CA -0.726 56.700 57.345 0.135 0.000 1.224 148 W CB 1.031 30.611 29.460 0.201 0.000 1.405 148 W HN -0.303 nan 8.180 nan 0.000 0.513 149 K N 2.309 122.830 120.400 0.201 0.000 2.276 149 K HA 0.051 4.362 4.320 -0.015 0.000 0.283 149 K C 0.505 177.133 176.600 0.047 0.000 1.044 149 K CA -0.397 55.872 56.287 -0.029 0.000 0.944 149 K CB 1.114 33.358 32.500 -0.426 0.000 1.012 149 K HN 0.465 nan 8.250 nan 0.000 0.472 150 D N 2.406 122.823 120.400 0.027 0.000 2.158 150 D HA -0.207 4.424 4.640 -0.015 0.000 0.197 150 D C 1.663 177.962 176.300 -0.001 0.000 0.995 150 D CA 1.386 55.390 54.000 0.006 0.000 0.846 150 D CB 0.109 40.910 40.800 0.003 0.000 0.941 150 D HN 0.689 nan 8.370 nan 0.000 0.456 151 A N 0.532 123.355 122.820 0.005 0.000 1.972 151 A HA -0.205 4.106 4.320 -0.015 0.000 0.219 151 A C 1.843 179.519 177.584 0.155 0.000 1.169 151 A CA 1.335 53.401 52.037 0.048 0.000 0.635 151 A CB -0.847 18.181 19.000 0.047 0.000 0.810 151 A HN 0.421 nan 8.150 nan 0.000 0.446 152 H N -0.859 118.246 119.070 0.060 0.000 2.372 152 H HA 0.047 4.594 4.556 -0.016 0.000 0.301 152 H C 2.006 177.312 175.328 -0.036 0.000 1.065 152 H CA 1.003 57.108 56.048 0.095 0.000 1.364 152 H CB -0.041 29.879 29.762 0.263 0.000 1.406 152 H HN 0.431 nan 8.280 nan 0.000 0.521 153 I N 0.894 121.443 120.570 -0.036 0.000 2.163 153 I HA -0.309 3.852 4.170 -0.015 0.000 0.243 153 I C 2.699 178.609 176.117 -0.345 0.000 1.085 153 I CA 1.345 62.366 61.300 -0.465 0.000 1.347 153 I CB -0.366 37.277 38.000 -0.594 0.000 1.044 153 I HN 0.364 nan 8.210 nan 0.000 0.408 154 Q N 1.090 120.770 119.800 -0.199 0.000 2.050 154 Q HA -0.277 4.053 4.340 -0.015 0.000 0.202 154 Q C 2.216 178.078 176.000 -0.230 0.000 0.980 154 Q CA 1.912 57.581 55.803 -0.223 0.000 0.840 154 Q CB -0.058 28.601 28.738 -0.132 0.000 0.898 154 Q HN 0.483 nan 8.270 nan 0.000 0.424 155 E N 0.104 120.244 120.200 -0.100 0.000 2.077 155 E HA -0.196 4.145 4.350 -0.015 0.000 0.193 155 E C 2.022 178.616 176.600 -0.011 0.000 0.989 155 E CA 1.106 57.465 56.400 -0.068 0.000 0.800 155 E CB -0.118 29.604 29.700 0.037 0.000 0.746 155 E HN 0.449 nan 8.360 nan 0.000 0.452 156 I N 0.828 121.415 120.570 0.029 0.000 2.142 156 I HA -0.262 3.899 4.170 -0.015 0.000 0.240 156 I C 2.604 178.735 176.117 0.023 0.000 1.078 156 I CA 1.437 62.803 61.300 0.111 0.000 1.343 156 I CB -0.343 37.646 38.000 -0.018 0.000 1.046 156 I HN 0.189 nan 8.210 nan 0.000 0.405 157 V N -1.888 117.939 119.914 -0.144 0.000 2.667 157 V HA -0.160 3.951 4.120 -0.015 0.000 0.252 157 V C 2.088 178.069 176.094 -0.188 0.000 1.065 157 V CA 1.714 63.926 62.300 -0.145 0.000 1.083 157 V CB -0.583 31.131 31.823 -0.182 0.000 0.692 157 V HN 0.519 nan 8.190 nan 0.000 0.468 158 E N 0.185 120.187 120.200 -0.329 0.000 2.075 158 E HA -0.071 4.270 4.350 -0.015 0.000 0.190 158 E C 1.989 178.461 176.600 -0.213 0.000 0.969 158 E CA 0.367 56.573 56.400 -0.323 0.000 0.815 158 E CB 0.108 29.488 29.700 -0.532 0.000 0.776 158 E HN 0.408 nan 8.360 nan 0.000 0.457 159 K N -0.526 119.673 120.400 -0.335 0.000 2.361 159 K HA 0.052 4.363 4.320 -0.015 0.000 0.196 159 K C 1.190 177.291 176.600 -0.832 0.000 1.039 159 K CA 0.643 56.566 56.287 -0.608 0.000 1.001 159 K CB 0.240 32.225 32.500 -0.860 0.000 0.795 159 K HN 0.205 nan 8.250 nan 0.000 0.495 160 F N -0.372 119.536 119.950 -0.070 0.000 2.282 160 F HA 0.342 4.860 4.527 -0.015 0.000 0.255 160 F C 0.967 176.776 175.800 0.016 0.000 0.959 160 F CA 0.249 58.233 58.000 -0.028 0.000 1.170 160 F CB 0.432 39.413 39.000 -0.032 0.000 1.376 160 F HN 0.050 nan 8.300 nan 0.000 0.709 161 G N 0.827 109.751 108.800 0.207 0.000 2.428 161 G HA2 0.206 4.157 3.960 -0.015 0.000 0.681 161 G HA3 0.206 4.157 3.960 -0.015 0.000 0.681 161 G C -1.895 173.085 174.900 0.132 0.000 1.340 161 G CA -1.156 44.031 45.100 0.145 0.000 0.915 161 G HN 0.216 nan 8.290 nan 0.000 0.645 162 L N 0.022 121.316 121.223 0.117 0.000 2.386 162 L HA 0.711 5.042 4.340 -0.015 0.000 0.271 162 L C -0.152 176.795 176.870 0.127 0.000 0.993 162 L CA -1.271 53.627 54.840 0.097 0.000 0.819 162 L CB 2.391 44.496 42.059 0.077 0.000 1.294 162 L HN 0.472 nan 8.230 nan 0.000 0.414 163 V N 1.730 121.688 119.914 0.072 0.000 2.326 163 V HA 0.300 4.411 4.120 -0.015 0.000 0.281 163 V C -0.365 175.719 176.094 -0.015 0.000 1.015 163 V CA -0.519 61.813 62.300 0.054 0.000 0.823 163 V CB 1.391 33.218 31.823 0.006 0.000 1.009 163 V HN 0.806 nan 8.190 nan 0.000 0.436 164 C N 5.071 124.354 119.300 -0.027 0.000 2.319 164 C HA 0.661 5.112 4.460 -0.015 0.000 0.335 164 C C 0.453 175.397 174.990 -0.078 0.000 1.274 164 C CA -0.713 58.272 59.018 -0.054 0.000 1.806 164 C CB 1.096 28.812 27.740 -0.040 0.000 2.329 164 C HN 0.628 nan 8.230 nan 0.000 0.524 165 V N 3.541 123.412 119.914 -0.071 0.000 2.427 165 V HA 0.562 4.672 4.120 -0.015 0.000 0.286 165 V C 1.035 177.100 176.094 -0.048 0.000 1.034 165 V CA -0.041 62.222 62.300 -0.061 0.000 0.893 165 V CB 1.381 33.178 31.823 -0.042 0.000 0.982 165 V HN 1.130 nan 8.190 nan 0.000 0.452 166 G N 4.734 113.511 108.800 -0.038 0.000 2.562 166 G HA2 0.308 4.259 3.960 -0.015 0.000 0.233 166 G HA3 0.308 4.259 3.960 -0.015 0.000 0.233 166 G C -0.194 174.710 174.900 0.007 0.000 1.266 166 G CA -0.225 44.866 45.100 -0.016 0.000 0.852 166 G HN 0.536 nan 8.290 nan 0.000 0.581 167 R N 0.265 120.795 120.500 0.050 0.000 2.564 167 R HA 0.264 4.595 4.340 -0.015 0.000 0.284 167 R C -0.687 175.724 176.300 0.186 0.000 1.031 167 R CA -0.815 55.352 56.100 0.112 0.000 0.904 167 R CB 1.851 32.218 30.300 0.112 0.000 1.199 167 R HN 0.375 nan 8.270 nan 0.000 0.443 168 V N 2.627 122.610 119.914 0.116 0.000 2.694 168 V HA 0.149 4.260 4.120 -0.015 0.000 0.306 168 V C 1.546 177.665 176.094 0.041 0.000 1.054 168 V CA 2.076 64.414 62.300 0.062 0.000 1.161 168 V CB 0.717 32.556 31.823 0.026 0.000 0.916 168 V HN 1.153 nan 8.190 nan 0.000 0.490 169 S N 2.301 117.978 115.700 -0.039 0.000 2.541 169 S HA -0.201 4.260 4.470 -0.015 0.000 0.262 169 S C 0.134 174.555 174.600 -0.299 0.000 1.321 169 S CA 1.065 59.163 58.200 -0.170 0.000 1.243 169 S CB -1.875 nan 63.200 nan 0.000 1.531 169 S HN 0.989 nan 8.310 nan 0.000 0.656 170 H N 0.217 119.299 119.070 0.020 0.000 2.524 170 H HA 0.658 5.205 4.556 -0.014 0.000 0.353 170 H C -0.807 174.406 175.328 -0.192 0.000 1.136 170 H CA -0.331 55.726 56.048 0.016 0.000 1.193 170 H CB 1.612 31.456 29.762 0.137 0.000 1.558 170 H HN 0.303 nan 8.280 nan 0.000 0.515 171 D N 3.025 123.172 120.400 -0.423 0.000 2.456 171 D HA 0.244 4.875 4.640 -0.015 0.000 0.287 171 D C -1.930 173.865 176.300 -0.841 0.000 1.186 171 D CA -2.214 51.495 54.000 -0.485 0.000 0.916 171 D CB 0.957 41.547 40.800 -0.349 0.000 1.029 171 D HN 0.240 nan 8.370 nan 0.000 0.498 172 P HA -0.222 nan 4.420 nan 0.000 0.216 172 P C 1.054 178.260 177.300 -0.157 0.000 1.154 172 P CA 1.350 64.307 63.100 -0.238 0.000 0.865 172 P CB 0.290 31.951 31.700 -0.066 0.000 0.789 173 K N -1.004 119.308 120.400 -0.148 0.000 2.063 173 K HA -0.080 4.231 4.320 -0.015 0.000 0.208 173 K C 2.365 178.925 176.600 -0.067 0.000 1.048 173 K CA 1.646 57.886 56.287 -0.077 0.000 0.928 173 K CB -1.034 31.427 32.500 -0.064 0.000 0.713 173 K HN 0.188 nan 8.250 nan 0.000 0.442 174 G N 0.183 108.899 108.800 -0.139 0.000 2.408 174 G HA2 -0.218 3.733 3.960 -0.015 0.000 0.217 174 G HA3 -0.218 3.733 3.960 -0.015 0.000 0.217 174 G C 1.292 176.232 174.900 0.067 0.000 1.150 174 G CA 0.585 45.646 45.100 -0.066 0.000 0.776 174 G HN 0.318 nan 8.290 nan 0.000 0.542 175 Y N 0.414 120.732 120.300 0.030 0.000 2.128 175 Y HA -0.108 4.432 4.550 -0.016 0.000 0.284 175 Y C 2.809 178.730 175.900 0.035 0.000 1.154 175 Y CA 0.416 58.539 58.100 0.039 0.000 1.149 175 Y CB -0.200 38.284 38.460 0.040 0.000 0.976 175 Y HN 0.113 nan 8.280 nan 0.000 0.505 176 I N 0.084 120.761 120.570 0.179 0.000 2.179 176 I HA -0.333 3.828 4.170 -0.015 0.000 0.242 176 I C 2.677 178.831 176.117 0.062 0.000 1.088 176 I CA 1.202 62.560 61.300 0.096 0.000 1.357 176 I CB -0.548 37.480 38.000 0.046 0.000 1.051 176 I HN 0.184 nan 8.210 nan 0.000 0.409 177 A N 0.218 123.068 122.820 0.050 0.000 1.972 177 A HA -0.195 4.116 4.320 -0.015 0.000 0.219 177 A C 2.122 179.732 177.584 0.044 0.000 1.169 177 A CA 1.542 53.600 52.037 0.034 0.000 0.635 177 A CB -0.522 18.491 19.000 0.022 0.000 0.810 177 A HN 0.483 nan 8.150 nan 0.000 0.446 178 E N -0.286 119.956 120.200 0.070 0.000 2.481 178 E HA 0.037 4.378 4.350 -0.015 0.000 0.195 178 E C 0.241 176.878 176.600 0.062 0.000 1.047 178 E CA 0.255 56.696 56.400 0.068 0.000 0.867 178 E CB 0.120 29.875 29.700 0.092 0.000 0.858 178 E HN 0.366 nan 8.360 nan 0.000 0.513 179 S N 1.436 117.174 115.700 0.064 0.000 2.448 179 S HA 0.162 4.623 4.470 -0.015 0.000 0.320 179 S C -1.685 172.929 174.600 0.024 0.000 1.071 179 S CA -2.084 56.144 58.200 0.046 0.000 1.113 179 S CB 0.952 64.185 63.200 0.055 0.000 0.972 179 S HN -0.129 nan 8.310 nan 0.000 0.465 180 P HA -0.149 nan 4.420 nan 0.000 0.216 180 P C 1.451 178.755 177.300 0.007 0.000 1.153 180 P CA 1.304 64.409 63.100 0.008 0.000 0.858 180 P CB 0.077 31.782 31.700 0.010 0.000 0.789 181 I N -0.942 119.633 120.570 0.010 0.000 2.252 181 I HA -0.187 3.974 4.170 -0.015 0.000 0.245 181 I C 2.646 178.796 176.117 0.055 0.000 1.102 181 I CA 1.115 62.438 61.300 0.038 0.000 1.385 181 I CB -0.552 37.432 38.000 -0.026 0.000 1.064 181 I HN -0.144 nan 8.210 nan 0.000 0.414 182 L N 0.127 121.348 121.223 -0.004 0.000 2.056 182 L HA -0.185 4.146 4.340 -0.015 0.000 0.207 182 L C 2.759 179.616 176.870 -0.020 0.000 1.078 182 L CA 1.224 56.058 54.840 -0.009 0.000 0.749 182 L CB -0.666 41.404 42.059 0.019 0.000 0.901 182 L HN 0.201 nan 8.230 nan 0.000 0.433 183 R N 0.424 120.914 120.500 -0.015 0.000 2.081 183 R HA -0.209 4.122 4.340 -0.015 0.000 0.235 183 R C 2.384 178.637 176.300 -0.078 0.000 1.131 183 R CA 1.709 57.790 56.100 -0.032 0.000 0.960 183 R CB -0.194 30.098 30.300 -0.013 0.000 0.856 183 R HN 0.311 nan 8.270 nan 0.000 0.436 184 M N -0.386 119.147 119.600 -0.110 0.000 2.296 184 M HA -0.126 4.345 4.480 -0.015 0.000 0.265 184 M C 0.346 176.378 176.300 -0.447 0.000 1.064 184 M CA 1.629 56.784 55.300 -0.242 0.000 1.109 184 M CB 0.241 32.666 32.600 -0.293 0.000 1.396 184 M HN 0.201 nan 8.290 nan 0.000 0.430 185 H N 0.197 119.150 119.070 -0.196 0.000 2.486 185 H HA 0.132 4.678 4.556 -0.016 0.000 0.284 185 H C 1.220 176.145 175.328 -0.672 0.000 1.103 185 H CA 0.168 55.930 56.048 -0.476 0.000 1.089 185 H CB -0.019 29.589 29.762 -0.255 0.000 1.603 185 H HN 0.669 nan 8.280 nan 0.000 0.557 186 Q N 0.874 120.441 119.800 -0.388 0.000 2.297 186 Q HA -0.162 4.169 4.340 -0.015 0.000 0.208 186 Q C 1.327 177.161 176.000 -0.277 0.000 0.981 186 Q CA 1.346 57.001 55.803 -0.246 0.000 0.876 186 Q CB -0.469 28.205 28.738 -0.107 0.000 0.921 186 Q HN 0.627 nan 8.270 nan 0.000 0.446 187 H N -0.093 118.960 119.070 -0.029 0.000 2.521 187 H HA 0.061 4.609 4.556 -0.014 0.000 0.286 187 H C 0.425 175.688 175.328 -0.109 0.000 1.034 187 H CA 0.994 57.019 56.048 -0.039 0.000 1.278 187 H CB -0.265 29.504 29.762 0.013 0.000 1.386 187 H HN 0.494 nan 8.280 nan 0.000 0.567 188 N N 0.486 119.039 118.700 -0.245 0.000 2.270 188 N HA 0.210 4.941 4.740 -0.015 0.000 0.198 188 N C -0.454 174.907 175.510 -0.248 0.000 1.117 188 N CA -0.148 52.830 53.050 -0.120 0.000 0.845 188 N CB 0.634 39.121 38.487 -0.000 0.000 0.980 188 N HN 0.198 nan 8.380 nan 0.000 0.486 189 I N 1.590 121.950 120.570 -0.349 0.000 2.390 189 I HA 0.170 4.331 4.170 -0.015 0.000 0.283 189 I C -0.528 175.407 176.117 -0.303 0.000 1.016 189 I CA -0.624 60.545 61.300 -0.218 0.000 1.151 189 I CB 0.836 38.776 38.000 -0.099 0.000 1.293 189 I HN 0.064 nan 8.210 nan 0.000 0.458 190 H N 7.366 126.455 119.070 0.031 0.000 2.556 190 H HA 0.392 4.938 4.556 -0.016 0.000 0.310 190 H C -0.480 174.785 175.328 -0.104 0.000 1.057 190 H CA -0.614 55.467 56.048 0.055 0.000 1.264 190 H CB 1.656 31.502 29.762 0.140 0.000 1.404 190 H HN 0.387 nan 8.280 nan 0.000 0.462 191 L N 2.959 124.139 121.223 -0.072 0.000 2.261 191 L HA 0.316 4.647 4.340 -0.015 0.000 0.289 191 L C 0.654 177.246 176.870 -0.463 0.000 1.059 191 L CA -0.745 53.990 54.840 -0.176 0.000 0.816 191 L CB 0.730 42.740 42.059 -0.083 0.000 1.191 191 L HN 0.563 nan 8.230 nan 0.000 0.431 192 A N 4.675 127.213 122.820 -0.469 0.000 2.347 192 A HA 0.334 4.645 4.320 -0.015 0.000 0.287 192 A C 0.202 177.677 177.584 -0.183 0.000 1.199 192 A CA -0.543 51.190 52.037 -0.507 0.000 0.851 192 A CB -0.010 18.838 19.000 -0.252 0.000 1.118 192 A HN 0.756 nan 8.150 nan 0.000 0.525 193 K N 2.735 123.083 120.400 -0.087 0.000 2.257 193 K HA 0.612 4.923 4.320 -0.015 0.000 0.270 193 K C -0.969 175.646 176.600 0.026 0.000 1.098 193 K CA -0.341 55.940 56.287 -0.011 0.000 0.943 193 K CB 0.825 33.337 32.500 0.019 0.000 1.316 193 K HN 0.394 nan 8.250 nan 0.000 0.447 194 E N 2.505 122.714 120.200 0.016 0.000 2.478 194 E HA 0.215 4.556 4.350 -0.015 0.000 0.293 194 E C -2.808 173.805 176.600 0.022 0.000 1.011 194 E CA -1.830 54.588 56.400 0.030 0.000 0.834 194 E CB 1.379 31.108 29.700 0.047 0.000 1.226 194 E HN 0.426 nan 8.360 nan 0.000 0.419 195 P HA 0.070 nan 4.420 nan 0.000 0.264 195 P C -0.765 176.550 177.300 0.025 0.000 1.179 195 P CA -0.069 63.043 63.100 0.020 0.000 0.763 195 P CB 0.474 32.185 31.700 0.019 0.000 0.806 196 V N 3.828 123.754 119.914 0.021 0.000 2.555 196 V HA 0.060 4.171 4.120 -0.015 0.000 0.283 196 V C -0.064 176.041 176.094 0.017 0.000 1.020 196 V CA -0.585 61.730 62.300 0.025 0.000 0.883 196 V CB 1.320 33.157 31.823 0.024 0.000 1.030 196 V HN 0.556 nan 8.190 nan 0.000 0.448 197 Q N 2.525 122.335 119.800 0.016 0.000 2.232 197 Q HA -0.237 4.094 4.340 -0.015 0.000 0.305 197 Q C 1.030 177.026 176.000 -0.008 0.000 1.067 197 Q CA 0.504 56.309 55.803 0.003 0.000 1.186 197 Q CB -0.677 28.064 28.738 0.005 0.000 1.411 197 Q HN 0.657 nan 8.270 nan 0.000 0.302 198 N N 0.906 119.604 118.700 -0.002 0.000 2.434 198 N HA -0.060 4.671 4.740 -0.015 0.000 0.196 198 N C 0.549 176.051 175.510 -0.013 0.000 1.183 198 N CA 0.362 53.413 53.050 0.001 0.000 0.849 198 N CB 0.433 38.931 38.487 0.019 0.000 0.992 198 N HN 0.448 nan 8.380 nan 0.000 0.460 199 E N -0.530 119.651 120.200 -0.031 0.000 2.216 199 E HA 0.070 4.411 4.350 -0.015 0.000 0.192 199 E C 0.448 176.998 176.600 -0.082 0.000 0.973 199 E CA 0.185 56.548 56.400 -0.061 0.000 0.851 199 E CB 0.325 29.981 29.700 -0.073 0.000 0.804 199 E HN 0.539 nan 8.360 nan 0.000 0.477 200 I N 0.574 121.109 120.570 -0.057 0.000 2.325 200 I HA 0.259 4.420 4.170 -0.015 0.000 0.291 200 I C -0.172 175.934 176.117 -0.018 0.000 1.019 200 I CA -0.655 60.626 61.300 -0.033 0.000 1.302 200 I CB 1.148 39.143 38.000 -0.009 0.000 1.401 200 I HN -0.190 nan 8.210 nan 0.000 0.485 201 S N 4.481 120.203 115.700 0.037 0.000 2.537 201 S HA 0.684 5.145 4.470 -0.015 0.000 0.301 201 S C 0.985 175.612 174.600 0.046 0.000 1.092 201 S CA -0.311 57.908 58.200 0.031 0.000 1.048 201 S CB 1.930 65.163 63.200 0.055 0.000 1.053 201 S HN 0.907 nan 8.310 nan 0.000 0.501 202 A N 2.245 125.071 122.820 0.011 0.000 1.978 202 A HA -0.017 4.294 4.320 -0.015 0.000 0.220 202 A C 2.066 179.638 177.584 -0.020 0.000 1.170 202 A CA 2.130 54.165 52.037 -0.003 0.000 0.636 202 A CB -1.699 17.335 19.000 0.057 0.000 0.810 202 A HN 0.879 nan 8.150 nan 0.000 0.448 203 T N -1.588 112.977 114.554 0.019 0.000 2.746 203 T HA -0.187 4.154 4.350 -0.015 0.000 0.267 203 T C 1.772 176.473 174.700 0.002 0.000 1.039 203 T CA 1.735 63.842 62.100 0.012 0.000 1.142 203 T CB -0.418 68.472 68.868 0.038 0.000 0.866 203 T HN 0.636 nan 8.240 nan 0.000 0.444 204 Y N 1.856 122.133 120.300 -0.038 0.000 2.145 204 Y HA -0.131 4.418 4.550 -0.001 0.000 0.286 204 Y C 2.048 177.917 175.900 -0.052 0.000 1.145 204 Y CA 0.893 58.972 58.100 -0.035 0.000 1.148 204 Y CB -0.447 37.996 38.460 -0.028 0.000 0.981 204 Y HN 0.054 nan 8.280 nan 0.000 0.507 205 I N 0.858 121.332 120.570 -0.162 0.000 2.151 205 I HA -0.344 3.817 4.170 -0.015 0.000 0.243 205 I C 2.453 178.375 176.117 -0.324 0.000 1.080 205 I CA 1.727 62.887 61.300 -0.233 0.000 1.339 205 I CB -1.391 36.533 38.000 -0.127 0.000 1.039 205 I HN 0.331 nan 8.210 nan 0.000 0.409 206 R N -0.013 120.306 120.500 -0.302 0.000 2.081 206 R HA -0.176 4.155 4.340 -0.015 0.000 0.235 206 R C 2.412 178.602 176.300 -0.182 0.000 1.131 206 R CA 1.379 57.307 56.100 -0.286 0.000 0.960 206 R CB -0.401 29.782 30.300 -0.195 0.000 0.856 206 R HN 0.339 nan 8.270 nan 0.000 0.436 207 R N 0.723 121.095 120.500 -0.213 0.000 2.073 207 R HA -0.113 4.218 4.340 -0.015 0.000 0.234 207 R C 2.225 178.384 176.300 -0.236 0.000 1.134 207 R CA 1.514 57.503 56.100 -0.184 0.000 0.952 207 R CB -0.240 29.959 30.300 -0.167 0.000 0.850 207 R HN 0.221 nan 8.270 nan 0.000 0.433 208 A N 1.114 123.678 122.820 -0.426 0.000 1.877 208 A HA -0.156 4.155 4.320 -0.015 0.000 0.216 208 A C 2.210 179.690 177.584 -0.174 0.000 1.186 208 A CA 1.376 53.203 52.037 -0.350 0.000 0.620 208 A CB -0.695 17.996 19.000 -0.515 0.000 0.822 208 A HN 0.361 nan 8.150 nan 0.000 0.443 209 L N -0.615 120.514 121.223 -0.156 0.000 2.042 209 L HA -0.184 4.147 4.340 -0.015 0.000 0.210 209 L C 2.797 179.657 176.870 -0.017 0.000 1.076 209 L CA 1.191 55.997 54.840 -0.058 0.000 0.749 209 L CB -0.743 41.302 42.059 -0.024 0.000 0.893 209 L HN 0.517 nan 8.230 nan 0.000 0.432 210 G N -1.006 107.781 108.800 -0.022 0.000 2.432 210 G HA2 -0.231 3.720 3.960 -0.015 0.000 0.219 210 G HA3 -0.231 3.720 3.960 -0.015 0.000 0.219 210 G C 1.336 176.227 174.900 -0.014 0.000 1.135 210 G CA 0.274 45.374 45.100 0.001 0.000 0.767 210 G HN 0.461 nan 8.290 nan 0.000 0.550 211 Q N -0.334 119.445 119.800 -0.035 0.000 2.280 211 Q HA 0.336 4.667 4.340 -0.015 0.000 0.202 211 Q C 1.546 177.535 176.000 -0.019 0.000 0.903 211 Q CA 0.177 55.965 55.803 -0.026 0.000 0.948 211 Q CB 0.493 29.211 28.738 -0.032 0.000 1.058 211 Q HN 0.416 nan 8.270 nan 0.000 0.493 212 G N 1.008 109.797 108.800 -0.018 0.000 2.155 212 G HA2 -0.323 3.628 3.960 -0.015 0.000 0.257 212 G HA3 -0.323 3.628 3.960 -0.015 0.000 0.257 212 G C -0.011 174.882 174.900 -0.012 0.000 0.983 212 G CA 0.110 45.203 45.100 -0.011 0.000 0.676 212 G HN 0.369 nan 8.290 nan 0.000 0.528 213 Q N 0.060 119.846 119.800 -0.023 0.000 2.260 213 Q HA 0.556 4.887 4.340 -0.015 0.000 0.238 213 Q C 0.684 176.676 176.000 -0.014 0.000 0.948 213 Q CA 0.153 55.948 55.803 -0.013 0.000 0.895 213 Q CB 1.247 29.976 28.738 -0.015 0.000 1.218 213 Q HN 0.311 nan 8.270 nan 0.000 0.470 214 S N -0.018 115.686 115.700 0.007 0.000 2.580 214 S HA 0.208 4.669 4.470 -0.015 0.000 0.274 214 S C 0.337 174.945 174.600 0.012 0.000 1.329 214 S CA -0.544 57.658 58.200 0.004 0.000 1.036 214 S CB 0.577 63.788 63.200 0.019 0.000 0.919 214 S HN 0.528 nan 8.310 nan 0.000 0.515 215 V N 1.734 121.641 119.914 -0.012 0.000 3.252 215 V HA 0.487 4.598 4.120 -0.015 0.000 0.320 215 V C 0.358 176.434 176.094 -0.030 0.000 1.459 215 V CA -0.603 61.700 62.300 0.006 0.000 1.095 215 V CB -0.813 30.997 31.823 -0.022 0.000 0.997 215 V HN 0.797 nan 8.190 nan 0.000 0.469 216 K N 0.842 121.179 120.400 -0.105 0.000 2.489 216 K HA 0.146 4.457 4.320 -0.015 0.000 0.278 216 K C 0.126 176.558 176.600 -0.280 0.000 1.000 216 K CA 0.663 56.750 56.287 -0.333 0.000 1.012 216 K CB -0.085 32.095 32.500 -0.533 0.000 0.903 216 K HN 0.486 nan 8.250 nan 0.000 0.485 217 Y N 0.534 120.853 120.300 0.032 0.000 4.936 217 Y HA -0.316 4.223 4.550 -0.017 0.000 0.260 217 Y C 0.573 176.490 175.900 0.028 0.000 0.928 217 Y CA 0.466 58.583 58.100 0.028 0.000 1.869 217 Y CB -1.674 36.801 38.460 0.025 0.000 1.344 217 Y HN 0.525 nan 8.280 nan 0.000 0.521 218 L N -0.175 121.105 121.223 0.094 0.000 2.577 218 L HA 0.340 4.671 4.340 -0.015 0.000 0.225 218 L C 0.870 177.763 176.870 0.038 0.000 1.053 218 L CA 0.540 55.425 54.840 0.074 0.000 0.866 218 L CB 0.620 42.729 42.059 0.084 0.000 1.132 218 L HN 0.291 nan 8.230 nan 0.000 0.486 219 I N -3.770 116.811 120.570 0.019 0.000 2.969 219 I HA 0.560 4.721 4.170 -0.015 0.000 0.307 219 I C -2.773 173.349 176.117 0.008 0.000 1.149 219 I CA -2.516 58.794 61.300 0.018 0.000 1.008 219 I CB 2.045 40.053 38.000 0.014 0.000 1.232 219 I HN -0.266 nan 8.210 nan 0.000 0.435 220 P HA 0.057 nan 4.420 nan 0.000 0.265 220 P C -0.251 177.045 177.300 -0.006 0.000 1.187 220 P CA 0.157 63.265 63.100 0.013 0.000 0.766 220 P CB 0.477 32.187 31.700 0.017 0.000 0.820 221 D N 2.592 122.979 120.400 -0.022 0.000 2.158 221 D HA -0.201 4.430 4.640 -0.015 0.000 0.197 221 D C 1.856 178.160 176.300 0.005 0.000 0.995 221 D CA 1.957 55.936 54.000 -0.035 0.000 0.846 221 D CB -0.469 40.314 40.800 -0.029 0.000 0.941 221 D HN 0.399 nan 8.370 nan 0.000 0.456 222 A N 0.411 123.243 122.820 0.019 0.000 2.015 222 A HA -0.085 4.226 4.320 -0.015 0.000 0.219 222 A C 2.483 180.110 177.584 0.072 0.000 1.163 222 A CA 0.849 52.910 52.037 0.041 0.000 0.646 222 A CB -0.354 18.661 19.000 0.025 0.000 0.806 222 A HN 0.162 nan 8.150 nan 0.000 0.448 223 V N -0.043 119.905 119.914 0.057 0.000 2.488 223 V HA -0.184 3.927 4.120 -0.015 0.000 0.246 223 V C 2.336 178.510 176.094 0.134 0.000 1.046 223 V CA 1.605 63.960 62.300 0.091 0.000 1.053 223 V CB -0.603 31.259 31.823 0.065 0.000 0.679 223 V HN 0.563 nan 8.190 nan 0.000 0.458 224 I N 0.202 120.818 120.570 0.077 0.000 2.226 224 I HA -0.243 3.918 4.170 -0.015 0.000 0.245 224 I C 2.570 178.735 176.117 0.079 0.000 1.100 224 I CA 1.820 63.157 61.300 0.062 0.000 1.374 224 I CB -0.631 37.367 38.000 -0.003 0.000 1.057 224 I HN 0.296 nan 8.210 nan 0.000 0.413 225 T N -0.174 114.427 114.554 0.077 0.000 2.684 225 T HA -0.269 4.072 4.350 -0.015 0.000 0.267 225 T C 1.789 176.561 174.700 0.119 0.000 1.036 225 T CA 1.642 63.786 62.100 0.072 0.000 1.148 225 T CB -0.452 68.457 68.868 0.068 0.000 0.863 225 T HN 0.360 nan 8.240 nan 0.000 0.436 226 Y N 1.211 121.554 120.300 0.072 0.000 2.181 226 Y HA -0.058 4.483 4.550 -0.015 0.000 0.288 226 Y C 2.071 178.062 175.900 0.152 0.000 1.146 226 Y CA 0.962 59.153 58.100 0.151 0.000 1.164 226 Y CB -0.345 38.186 38.460 0.118 0.000 0.982 226 Y HN 0.160 nan 8.280 nan 0.000 0.515 227 I N 0.367 121.101 120.570 0.273 0.000 2.163 227 I HA -0.349 3.812 4.170 -0.015 0.000 0.243 227 I C 2.572 178.711 176.117 0.035 0.000 1.085 227 I CA 1.901 63.308 61.300 0.179 0.000 1.347 227 I CB -0.416 37.733 38.000 0.247 0.000 1.044 227 I HN 0.195 nan 8.210 nan 0.000 0.408 228 K N 0.915 121.326 120.400 0.019 0.000 2.001 228 K HA -0.220 4.091 4.320 -0.015 0.000 0.208 228 K C 1.675 178.203 176.600 -0.120 0.000 1.048 228 K CA 1.959 58.224 56.287 -0.036 0.000 0.932 228 K CB -0.082 32.403 32.500 -0.024 0.000 0.715 228 K HN 0.165 nan 8.250 nan 0.000 0.437 229 D N 0.104 120.393 120.400 -0.184 0.000 2.221 229 D HA -0.152 4.479 4.640 -0.015 0.000 0.204 229 D C 1.101 177.035 176.300 -0.611 0.000 0.982 229 D CA 1.119 54.893 54.000 -0.376 0.000 0.857 229 D CB -0.048 40.484 40.800 -0.446 0.000 0.934 229 D HN 0.430 nan 8.370 nan 0.000 0.475 230 H N -1.152 117.708 119.070 -0.351 0.000 2.528 230 H HA 0.305 4.852 4.556 -0.015 0.000 0.282 230 H C 1.006 176.170 175.328 -0.272 0.000 1.097 230 H CA 0.349 56.171 56.048 -0.377 0.000 1.121 230 H CB 0.619 29.974 29.762 -0.679 0.000 1.590 230 H HN 0.043 nan 8.280 nan 0.000 0.553 231 G N 2.110 110.832 108.800 -0.130 0.000 2.390 231 G HA2 -0.289 3.662 3.960 -0.015 0.000 0.299 231 G HA3 -0.289 3.662 3.960 -0.015 0.000 0.299 231 G C 0.231 175.066 174.900 -0.110 0.000 1.002 231 G CA 0.213 45.257 45.100 -0.093 0.000 0.979 231 G HN 0.295 nan 8.290 nan 0.000 0.513 232 L N -1.427 119.710 121.223 -0.143 0.000 2.439 232 L HA 0.464 4.795 4.340 -0.015 0.000 0.261 232 L C 1.519 178.287 176.870 -0.170 0.000 1.153 232 L CA -0.913 53.749 54.840 -0.295 0.000 0.808 232 L CB 0.461 42.237 42.059 -0.472 0.000 1.126 232 L HN 0.412 nan 8.230 nan 0.000 0.460 233 Y N -1.157 119.147 120.300 0.007 0.000 4.177 233 Y HA -0.251 4.292 4.550 -0.012 0.000 0.227 233 Y C 0.671 176.564 175.900 -0.011 0.000 1.154 233 Y CA 0.052 58.153 58.100 0.002 0.000 1.887 233 Y CB -2.237 36.224 38.460 0.001 0.000 1.594 233 Y HN 0.619 nan 8.280 nan 0.000 0.668 234 T N 0.214 114.796 114.554 0.047 0.000 2.899 234 T HA 0.567 4.908 4.350 -0.015 0.000 0.295 234 T C 0.738 175.455 174.700 0.030 0.000 1.033 234 T CA -0.002 62.115 62.100 0.029 0.000 1.084 234 T CB 1.244 70.111 68.868 -0.003 0.000 0.979 234 T HN 0.453 nan 8.240 nan 0.000 0.532 235 K N 0.000 120.413 120.400 0.021 0.000 2.780 235 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 235 K CA 0.000 56.297 56.287 0.016 0.000 0.838 235 K CB 0.000 32.506 32.500 0.010 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543