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 1nuq_1_B DATA FIRST_RESID 3 DATA SEQUENCE SRIPVVLLAC GSFNPITNMH LRMFEVARDH LHQTGMYQVI QGIISPVNDT DATA SEQUENCE YGKKDLAASH HRVAMARLAL QTSDWIRVDP WESEQAQWME TVKVLRHHHS DATA SEQUENCE KLLRXXXXXX XXXXXXXXXX XXXXVPELKL 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 0.000 174.562 174.600 -0.063 0.000 1.055 3 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 3 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 4 R N 0.605 121.064 120.500 -0.067 0.000 2.539 4 R HA 0.486 4.816 4.340 -0.016 0.000 0.275 4 R C -0.336 175.932 176.300 -0.053 0.000 1.077 4 R CA -0.440 55.609 56.100 -0.085 0.000 1.097 4 R CB 0.436 30.689 30.300 -0.079 0.000 1.018 4 R HN 0.618 nan 8.270 nan 0.000 0.483 5 I N 4.387 124.910 120.570 -0.079 0.000 2.396 5 I HA 0.140 4.300 4.170 -0.016 0.000 0.289 5 I C -1.984 174.209 176.117 0.127 0.000 1.056 5 I CA -2.158 59.150 61.300 0.014 0.000 1.365 5 I CB 0.994 38.987 38.000 -0.011 0.000 1.407 5 I HN 0.217 nan 8.210 nan 0.000 0.509 6 P HA 0.151 nan 4.420 nan 0.000 0.271 6 P C -0.862 176.537 177.300 0.165 0.000 1.216 6 P CA -0.029 63.144 63.100 0.121 0.000 0.771 6 P CB 0.865 32.616 31.700 0.086 0.000 0.864 7 V N 4.367 124.377 119.914 0.160 0.000 2.789 7 V HA 0.404 4.515 4.120 -0.016 0.000 0.311 7 V C -0.218 175.956 176.094 0.133 0.000 1.073 7 V CA -0.703 61.681 62.300 0.140 0.000 0.921 7 V CB 2.663 34.535 31.823 0.082 0.000 1.009 7 V HN 0.170 nan 8.190 nan 0.000 0.426 8 V N 5.322 125.315 119.914 0.131 0.000 2.540 8 V HA 0.517 4.628 4.120 -0.016 0.000 0.302 8 V C -0.450 175.722 176.094 0.131 0.000 1.035 8 V CA -0.520 61.868 62.300 0.147 0.000 0.873 8 V CB 1.815 33.711 31.823 0.122 0.000 0.992 8 V HN 0.634 nan 8.190 nan 0.000 0.428 9 L N 5.519 126.854 121.223 0.187 0.000 2.282 9 L HA 0.580 4.911 4.340 -0.016 0.000 0.288 9 L C -0.691 176.259 176.870 0.133 0.000 1.033 9 L CA -0.583 54.337 54.840 0.133 0.000 0.807 9 L CB 1.564 43.721 42.059 0.164 0.000 1.209 9 L HN 0.452 nan 8.230 nan 0.000 0.423 10 L N 3.954 125.196 121.223 0.032 0.000 2.305 10 L HA 0.750 5.081 4.340 -0.016 0.000 0.284 10 L C -0.285 176.598 176.870 0.023 0.000 1.013 10 L CA -0.192 54.654 54.840 0.011 0.000 0.819 10 L CB 1.421 43.437 42.059 -0.072 0.000 1.227 10 L HN 0.632 nan 8.230 nan 0.000 0.417 11 A N 5.005 127.902 122.820 0.127 0.000 2.273 11 A HA 0.643 4.954 4.320 -0.016 0.000 0.315 11 A C -0.629 177.130 177.584 0.291 0.000 1.256 11 A CA -0.441 51.698 52.037 0.169 0.000 0.851 11 A CB 0.457 19.609 19.000 0.254 0.000 1.172 11 A HN 0.775 nan 8.150 nan 0.000 0.508 12 C N 2.086 121.510 119.300 0.207 0.000 2.341 12 C HA 0.959 5.409 4.460 -0.016 0.000 0.338 12 C C 0.955 175.992 174.990 0.079 0.000 1.257 12 C CA 0.691 59.830 59.018 0.202 0.000 1.883 12 C CB 0.505 28.329 27.740 0.140 0.000 2.334 12 C HN 1.276 nan 8.230 nan 0.000 0.524 13 G N 1.770 110.563 108.800 -0.011 0.000 2.342 13 G HA2 0.361 4.311 3.960 -0.016 0.000 0.297 13 G HA3 0.361 4.311 3.960 -0.016 0.000 0.297 13 G C 0.288 174.930 174.900 -0.430 0.000 1.313 13 G CA 0.054 44.884 45.100 -0.450 0.000 0.830 13 G HN 0.456 nan 8.290 nan 0.000 0.506 14 S N -0.940 114.480 115.700 -0.468 0.000 2.377 14 S HA 0.147 4.608 4.470 -0.016 0.000 0.223 14 S C 0.714 175.257 174.600 -0.094 0.000 1.030 14 S CA 1.061 59.152 58.200 -0.182 0.000 0.970 14 S CB -0.440 62.716 63.200 -0.073 0.000 0.830 14 S HN 0.989 nan 8.310 nan 0.000 0.473 15 F N 1.595 121.482 119.950 -0.105 0.000 2.773 15 F HA -0.167 4.350 4.527 -0.017 0.000 0.251 15 F C 0.261 176.078 175.800 0.027 0.000 1.020 15 F CA 0.075 57.999 58.000 -0.128 0.000 0.924 15 F CB -2.061 36.852 39.000 -0.145 0.000 0.919 15 F HN 0.164 nan 8.300 nan 0.000 0.846 16 N N 1.751 120.544 118.700 0.156 0.000 2.886 16 N HA 0.362 5.093 4.740 -0.016 0.000 0.285 16 N C -2.633 172.916 175.510 0.064 0.000 1.706 16 N CA -1.819 51.346 53.050 0.191 0.000 0.904 16 N CB 1.183 39.763 38.487 0.155 0.000 1.224 16 N HN 0.090 nan 8.380 nan 0.000 0.488 17 P HA 0.289 nan 4.420 nan 0.000 0.284 17 P C 0.022 177.493 177.300 0.286 0.000 1.287 17 P CA -0.740 62.492 63.100 0.221 0.000 0.824 17 P CB 1.657 33.492 31.700 0.226 0.000 1.180 18 I N 0.685 121.431 120.570 0.295 0.000 2.752 18 I HA 0.138 4.299 4.170 -0.016 0.000 0.287 18 I C 0.372 176.703 176.117 0.357 0.000 1.188 18 I CA 0.770 62.331 61.300 0.436 0.000 1.427 18 I CB 0.559 38.669 38.000 0.183 0.000 1.365 18 I HN 0.516 nan 8.210 nan 0.000 0.585 19 T N 2.226 117.039 114.554 0.433 0.000 2.888 19 T HA 0.372 4.712 4.350 -0.016 0.000 0.288 19 T C 0.736 175.467 174.700 0.052 0.000 1.063 19 T CA -0.839 61.303 62.100 0.070 0.000 1.010 19 T CB 1.236 69.999 68.868 -0.175 0.000 1.214 19 T HN 0.577 nan 8.240 nan 0.000 0.533 20 N N 0.217 118.930 118.700 0.022 0.000 2.289 20 N HA -0.031 4.699 4.740 -0.016 0.000 0.184 20 N C 1.808 177.340 175.510 0.037 0.000 1.016 20 N CA 1.073 54.149 53.050 0.042 0.000 0.872 20 N CB -0.501 38.015 38.487 0.049 0.000 0.973 20 N HN 0.536 nan 8.380 nan 0.000 0.433 21 M N -0.092 119.485 119.600 -0.038 0.000 2.132 21 M HA -0.098 4.372 4.480 -0.016 0.000 0.263 21 M C 1.684 178.012 176.300 0.047 0.000 1.065 21 M CA 1.374 56.650 55.300 -0.041 0.000 1.122 21 M CB -1.275 31.245 32.600 -0.132 0.000 1.365 21 M HN 0.324 nan 8.290 nan 0.000 0.411 22 H N 0.117 119.278 119.070 0.152 0.000 2.353 22 H HA -0.054 4.497 4.556 -0.008 0.000 0.300 22 H C 2.244 177.739 175.328 0.278 0.000 1.090 22 H CA 1.053 57.246 56.048 0.243 0.000 1.327 22 H CB -0.084 29.904 29.762 0.377 0.000 1.383 22 H HN 0.247 nan 8.280 nan 0.000 0.508 23 L N 0.155 121.562 121.223 0.307 0.000 2.027 23 L HA -0.162 4.168 4.340 -0.016 0.000 0.206 23 L C 2.660 179.667 176.870 0.228 0.000 1.074 23 L CA 1.011 55.972 54.840 0.202 0.000 0.745 23 L CB -0.253 41.852 42.059 0.077 0.000 0.898 23 L HN 0.146 nan 8.230 nan 0.000 0.433 24 R N 0.717 121.320 120.500 0.172 0.000 2.127 24 R HA -0.206 4.125 4.340 -0.016 0.000 0.238 24 R C 2.207 178.611 176.300 0.174 0.000 1.134 24 R CA 1.668 57.859 56.100 0.151 0.000 0.975 24 R CB -0.633 29.725 30.300 0.097 0.000 0.865 24 R HN 0.316 nan 8.270 nan 0.000 0.447 25 M N -0.860 118.847 119.600 0.178 0.000 2.082 25 M HA -0.211 4.259 4.480 -0.016 0.000 0.258 25 M C 1.409 177.772 176.300 0.105 0.000 1.069 25 M CA 1.962 57.326 55.300 0.106 0.000 1.102 25 M CB -0.224 32.424 32.600 0.079 0.000 1.336 25 M HN 0.179 nan 8.290 nan 0.000 0.404 26 F N 0.881 120.896 119.950 0.108 0.000 2.102 26 F HA -0.209 4.307 4.527 -0.018 0.000 0.298 26 F C 2.558 178.568 175.800 0.350 0.000 1.105 26 F CA 1.495 59.604 58.000 0.182 0.000 1.239 26 F CB -0.658 38.318 39.000 -0.041 0.000 0.991 26 F HN 0.187 nan 8.300 nan 0.000 0.474 27 E N 0.150 120.642 120.200 0.487 0.000 2.085 27 E HA -0.167 4.173 4.350 -0.016 0.000 0.194 27 E C 2.561 179.277 176.600 0.193 0.000 0.994 27 E CA 1.370 57.995 56.400 0.376 0.000 0.801 27 E CB -0.916 28.945 29.700 0.268 0.000 0.743 27 E HN 0.244 nan 8.360 nan 0.000 0.453 28 V N 1.592 121.595 119.914 0.147 0.000 2.358 28 V HA -0.220 3.891 4.120 -0.016 0.000 0.246 28 V C 2.460 178.595 176.094 0.067 0.000 1.047 28 V CA 1.677 64.027 62.300 0.084 0.000 1.035 28 V CB -0.862 30.996 31.823 0.058 0.000 0.658 28 V HN 0.244 nan 8.190 nan 0.000 0.452 29 A N 0.197 123.052 122.820 0.058 0.000 1.883 29 A HA -0.285 4.026 4.320 -0.016 0.000 0.217 29 A C 2.405 179.987 177.584 -0.003 0.000 1.186 29 A CA 2.262 54.312 52.037 0.021 0.000 0.624 29 A CB -0.611 18.372 19.000 -0.029 0.000 0.822 29 A HN 0.489 nan 8.150 nan 0.000 0.444 30 R N -0.506 119.978 120.500 -0.026 0.000 2.083 30 R HA -0.190 4.140 4.340 -0.016 0.000 0.237 30 R C 1.578 177.624 176.300 -0.423 0.000 1.137 30 R CA 1.987 57.889 56.100 -0.330 0.000 0.951 30 R CB -0.426 29.531 30.300 -0.572 0.000 0.851 30 R HN 0.436 nan 8.270 nan 0.000 0.434 31 D N -0.755 119.526 120.400 -0.197 0.000 2.149 31 D HA -0.186 4.445 4.640 -0.016 0.000 0.198 31 D C 1.724 178.012 176.300 -0.020 0.000 0.990 31 D CA 1.504 55.446 54.000 -0.097 0.000 0.839 31 D CB -0.338 40.460 40.800 -0.003 0.000 0.948 31 D HN 0.443 nan 8.370 nan 0.000 0.460 32 H N 0.288 119.319 119.070 -0.065 0.000 2.321 32 H HA 0.015 4.563 4.556 -0.013 0.000 0.300 32 H C 2.161 177.480 175.328 -0.016 0.000 1.087 32 H CA 1.291 57.324 56.048 -0.025 0.000 1.319 32 H CB -0.360 29.387 29.762 -0.024 0.000 1.379 32 H HN 0.047 nan 8.280 nan 0.000 0.501 33 L N -0.574 120.596 121.223 -0.087 0.000 2.083 33 L HA -0.211 4.120 4.340 -0.016 0.000 0.209 33 L C 2.385 179.298 176.870 0.071 0.000 1.083 33 L CA 1.692 56.465 54.840 -0.110 0.000 0.752 33 L CB -0.628 41.320 42.059 -0.186 0.000 0.899 33 L HN 0.538 nan 8.230 nan 0.000 0.433 34 H N -1.331 117.701 119.070 -0.063 0.000 2.423 34 H HA -0.191 4.357 4.556 -0.014 0.000 0.297 34 H C 2.345 177.636 175.328 -0.061 0.000 1.075 34 H CA 0.681 56.700 56.048 -0.049 0.000 1.342 34 H CB 0.315 30.035 29.762 -0.070 0.000 1.395 34 H HN 0.256 nan 8.280 nan 0.000 0.530 35 Q N 0.472 120.291 119.800 0.031 0.000 2.084 35 Q HA -0.136 4.194 4.340 -0.016 0.000 0.202 35 Q C 2.538 178.504 176.000 -0.056 0.000 0.978 35 Q CA 2.129 57.911 55.803 -0.034 0.000 0.844 35 Q CB -0.253 28.434 28.738 -0.084 0.000 0.898 35 Q HN 0.556 nan 8.270 nan 0.000 0.426 36 T N -3.871 110.629 114.554 -0.090 0.000 2.849 36 T HA -0.059 4.281 4.350 -0.016 0.000 0.270 36 T C 1.596 176.289 174.700 -0.012 0.000 1.066 36 T CA 1.457 63.533 62.100 -0.040 0.000 1.130 36 T CB -0.489 68.400 68.868 0.035 0.000 0.864 36 T HN 0.559 nan 8.240 nan 0.000 0.481 37 G N 0.984 109.782 108.800 -0.004 0.000 2.225 37 G HA2 -0.310 3.641 3.960 -0.016 0.000 0.254 37 G HA3 -0.310 3.641 3.960 -0.016 0.000 0.254 37 G C 0.909 175.764 174.900 -0.075 0.000 0.988 37 G CA 0.514 45.593 45.100 -0.035 0.000 0.625 37 G HN 0.559 nan 8.290 nan 0.000 0.527 38 M N -0.791 118.742 119.600 -0.111 0.000 2.510 38 M HA 0.349 4.820 4.480 -0.016 0.000 0.256 38 M C 0.458 176.436 176.300 -0.537 0.000 1.132 38 M CA 0.710 55.803 55.300 -0.345 0.000 1.105 38 M CB 0.263 32.563 32.600 -0.501 0.000 1.375 38 M HN 0.273 nan 8.290 nan 0.000 0.477 39 Y N -0.562 119.729 120.300 -0.015 0.000 2.602 39 Y HA 0.514 5.055 4.550 -0.014 0.000 0.342 39 Y C -0.172 175.739 175.900 0.018 0.000 1.029 39 Y CA -1.254 56.849 58.100 0.005 0.000 1.080 39 Y CB 1.212 39.669 38.460 -0.006 0.000 1.284 39 Y HN -0.107 nan 8.280 nan 0.000 0.485 40 Q N 1.522 121.446 119.800 0.207 0.000 2.533 40 Q HA 0.462 4.792 4.340 -0.016 0.000 0.251 40 Q C -1.949 174.174 176.000 0.205 0.000 0.966 40 Q CA -0.485 55.377 55.803 0.097 0.000 0.714 40 Q CB 1.269 29.998 28.738 -0.015 0.000 1.284 40 Q HN 0.641 nan 8.270 nan 0.000 0.478 41 V N 6.375 126.497 119.914 0.346 0.000 2.493 41 V HA -0.030 4.081 4.120 -0.016 0.000 0.292 41 V C 1.350 177.498 176.094 0.090 0.000 1.016 41 V CA 0.738 63.109 62.300 0.118 0.000 1.097 41 V CB 0.059 31.785 31.823 -0.162 0.000 0.947 41 V HN 0.815 nan 8.190 nan 0.000 0.479 42 I N 1.408 122.053 120.570 0.125 0.000 3.854 42 I HA 0.393 4.553 4.170 -0.016 0.000 0.312 42 I C 0.644 176.891 176.117 0.216 0.000 1.273 42 I CA 0.420 61.797 61.300 0.129 0.000 1.298 42 I CB 0.380 38.443 38.000 0.104 0.000 1.071 42 I HN 0.650 nan 8.210 nan 0.000 0.428 43 Q N 0.815 120.799 119.800 0.306 0.000 2.527 43 Q HA 0.591 4.921 4.340 -0.016 0.000 0.280 43 Q C -1.508 174.757 176.000 0.441 0.000 0.977 43 Q CA -0.679 55.345 55.803 0.370 0.000 0.837 43 Q CB 2.500 31.348 28.738 0.184 0.000 1.454 43 Q HN 0.336 nan 8.270 nan 0.000 0.387 44 G N 2.292 111.239 108.800 0.246 0.000 2.513 44 G HA2 0.722 4.672 3.960 -0.016 0.000 0.317 44 G HA3 0.722 4.672 3.960 -0.016 0.000 0.317 44 G C -1.136 173.686 174.900 -0.129 0.000 1.277 44 G CA -0.450 44.694 45.100 0.074 0.000 0.955 44 G HN 0.504 nan 8.290 nan 0.000 0.484 45 I N 1.849 122.438 120.570 0.032 0.000 2.478 45 I HA 0.294 4.455 4.170 -0.016 0.000 0.287 45 I C -1.008 175.079 176.117 -0.049 0.000 1.042 45 I CA -0.745 60.492 61.300 -0.105 0.000 1.067 45 I CB 2.260 40.168 38.000 -0.153 0.000 1.233 45 I HN 0.170 nan 8.210 nan 0.000 0.431 46 I N 4.876 125.309 120.570 -0.227 0.000 2.315 46 I HA 0.209 4.369 4.170 -0.016 0.000 0.291 46 I C 0.400 176.401 176.117 -0.194 0.000 1.006 46 I CA 0.192 61.314 61.300 -0.297 0.000 1.265 46 I CB 1.541 39.136 38.000 -0.675 0.000 1.387 46 I HN 0.418 nan 8.210 nan 0.000 0.475 47 S N 8.185 123.878 115.700 -0.012 0.000 2.622 47 S HA 0.561 5.021 4.470 -0.016 0.000 0.283 47 S C -2.604 172.127 174.600 0.219 0.000 1.197 47 S CA -1.512 56.745 58.200 0.095 0.000 1.146 47 S CB 0.362 63.641 63.200 0.131 0.000 1.007 47 S HN 0.199 nan 8.310 nan 0.000 0.478 48 P HA 0.056 nan 4.420 nan 0.000 0.268 48 P C -0.091 177.303 177.300 0.157 0.000 1.204 48 P CA -0.212 63.052 63.100 0.273 0.000 0.768 48 P CB 0.673 32.473 31.700 0.166 0.000 0.842 49 V N 4.001 123.989 119.914 0.123 0.000 2.963 49 V HA 0.017 4.127 4.120 -0.016 0.000 0.306 49 V C 0.837 176.993 176.094 0.105 0.000 1.077 49 V CA -0.247 62.098 62.300 0.075 0.000 1.124 49 V CB 0.467 32.264 31.823 -0.044 0.000 0.987 49 V HN 0.622 nan 8.190 nan 0.000 0.487 50 N N 3.272 122.054 118.700 0.136 0.000 2.415 50 N HA -0.011 4.720 4.740 -0.016 0.000 0.248 50 N C 0.460 176.063 175.510 0.156 0.000 1.271 50 N CA -0.083 53.038 53.050 0.118 0.000 0.913 50 N CB 0.864 39.422 38.487 0.118 0.000 1.129 50 N HN 0.689 nan 8.380 nan 0.000 0.444 51 D N 0.430 120.890 120.400 0.101 0.000 2.371 51 D HA -0.090 4.541 4.640 -0.016 0.000 0.221 51 D C 1.284 177.637 176.300 0.089 0.000 0.986 51 D CA 1.032 55.087 54.000 0.091 0.000 0.899 51 D CB 0.007 40.842 40.800 0.058 0.000 0.902 51 D HN 0.697 nan 8.370 nan 0.000 0.530 52 T N -2.618 112.005 114.554 0.115 0.000 3.107 52 T HA -0.057 4.284 4.350 -0.016 0.000 0.249 52 T C 0.726 175.464 174.700 0.063 0.000 1.096 52 T CA -0.485 61.666 62.100 0.083 0.000 1.012 52 T CB -0.381 68.547 68.868 0.100 0.000 0.977 52 T HN -0.004 nan 8.240 nan 0.000 0.527 53 Y N 2.801 123.079 120.300 -0.038 0.000 2.411 53 Y HA 0.429 4.969 4.550 -0.017 0.000 0.333 53 Y C 1.060 176.825 175.900 -0.226 0.000 1.186 53 Y CA 0.473 58.428 58.100 -0.242 0.000 1.381 53 Y CB -0.059 38.264 38.460 -0.228 0.000 1.273 53 Y HN 0.618 nan 8.280 nan 0.000 0.546 54 G N 4.988 113.049 108.800 -1.231 0.000 2.801 54 G HA2 -0.307 3.643 3.960 -0.016 0.000 0.244 54 G HA3 -0.307 3.643 3.960 -0.016 0.000 0.244 54 G C 0.306 174.949 174.900 -0.427 0.000 1.385 54 G CA 0.302 44.833 45.100 -0.948 0.000 0.894 54 G HN 0.812 nan 8.290 nan 0.000 0.562 55 K N -0.152 120.057 120.400 -0.319 0.000 2.284 55 K HA 0.116 4.427 4.320 -0.016 0.000 0.198 55 K C 1.426 177.954 176.600 -0.120 0.000 1.048 55 K CA 0.253 56.430 56.287 -0.183 0.000 0.987 55 K CB 0.194 32.603 32.500 -0.152 0.000 0.800 55 K HN 0.372 nan 8.250 nan 0.000 0.486 56 K N 2.245 122.575 120.400 -0.116 0.000 2.355 56 K HA 0.003 4.314 4.320 -0.016 0.000 0.270 56 K C -0.651 175.937 176.600 -0.021 0.000 1.003 56 K CA 0.392 56.649 56.287 -0.050 0.000 0.957 56 K CB 0.501 32.984 32.500 -0.029 0.000 0.939 56 K HN 0.042 nan 8.250 nan 0.000 0.482 57 D N 4.353 124.758 120.400 0.008 0.000 2.380 57 D HA 0.149 4.780 4.640 -0.016 0.000 0.230 57 D C -0.133 176.208 176.300 0.070 0.000 1.154 57 D CA -0.350 53.668 54.000 0.030 0.000 0.859 57 D CB 0.743 41.559 40.800 0.028 0.000 1.045 57 D HN 0.128 nan 8.370 nan 0.000 0.495 58 L N 1.264 122.536 121.223 0.081 0.000 2.454 58 L HA 0.467 4.797 4.340 -0.016 0.000 0.256 58 L C 1.061 177.999 176.870 0.113 0.000 1.136 58 L CA -0.804 54.110 54.840 0.123 0.000 0.804 58 L CB 0.251 42.382 42.059 0.120 0.000 1.181 58 L HN 0.267 nan 8.230 nan 0.000 0.469 59 A N 0.522 123.424 122.820 0.137 0.000 2.386 59 A HA 0.621 4.932 4.320 -0.016 0.000 0.248 59 A C 0.370 177.989 177.584 0.058 0.000 1.082 59 A CA -0.077 51.983 52.037 0.038 0.000 0.789 59 A CB -0.200 18.757 19.000 -0.072 0.000 1.025 59 A HN 0.896 nan 8.150 nan 0.000 0.490 60 A N 1.184 124.038 122.820 0.057 0.000 2.561 60 A HA 0.341 4.652 4.320 -0.016 0.000 0.234 60 A C 1.670 179.205 177.584 -0.081 0.000 1.055 60 A CA 0.516 52.544 52.037 -0.015 0.000 0.756 60 A CB -0.337 18.615 19.000 -0.081 0.000 0.986 60 A HN 2.046 nan 8.150 nan 0.000 0.505 61 S N 1.660 117.348 115.700 -0.020 0.000 2.387 61 S HA -0.325 4.136 4.470 -0.016 0.000 0.230 61 S C 1.599 176.168 174.600 -0.051 0.000 1.035 61 S CA 2.068 60.265 58.200 -0.006 0.000 1.014 61 S CB -1.016 62.199 63.200 0.024 0.000 0.836 61 S HN 1.158 nan 8.310 nan 0.000 0.466 62 H N 0.237 119.246 119.070 -0.101 0.000 2.457 62 H HA 0.028 4.576 4.556 -0.015 0.000 0.294 62 H C 1.996 177.244 175.328 -0.133 0.000 1.064 62 H CA 1.656 57.621 56.048 -0.139 0.000 1.330 62 H CB -0.696 28.954 29.762 -0.186 0.000 1.395 62 H HN 0.455 nan 8.280 nan 0.000 0.541 63 H N 1.040 119.727 119.070 -0.639 0.000 2.363 63 H HA 0.075 4.622 4.556 -0.016 0.000 0.301 63 H C 2.205 177.362 175.328 -0.286 0.000 1.074 63 H CA 1.391 57.200 56.048 -0.399 0.000 1.354 63 H CB -0.008 29.568 29.762 -0.310 0.000 1.397 63 H HN 0.425 nan 8.280 nan 0.000 0.516 64 R N 0.097 120.573 120.500 -0.041 0.000 2.120 64 R HA -0.061 4.269 4.340 -0.016 0.000 0.234 64 R C 2.412 178.669 176.300 -0.073 0.000 1.123 64 R CA 0.930 57.025 56.100 -0.008 0.000 0.975 64 R CB -0.142 30.203 30.300 0.074 0.000 0.866 64 R HN 0.068 nan 8.270 nan 0.000 0.446 65 V N 0.911 120.775 119.914 -0.084 0.000 2.358 65 V HA -0.210 3.901 4.120 -0.016 0.000 0.246 65 V C 2.438 178.434 176.094 -0.163 0.000 1.047 65 V CA 1.918 64.158 62.300 -0.099 0.000 1.035 65 V CB -0.605 31.188 31.823 -0.050 0.000 0.658 65 V HN 0.385 nan 8.190 nan 0.000 0.452 66 A N -0.515 122.175 122.820 -0.217 0.000 1.908 66 A HA -0.255 4.056 4.320 -0.016 0.000 0.218 66 A C 2.243 179.540 177.584 -0.478 0.000 1.181 66 A CA 2.303 54.137 52.037 -0.339 0.000 0.627 66 A CB -0.485 18.245 19.000 -0.451 0.000 0.818 66 A HN 0.494 nan 8.150 nan 0.000 0.445 67 M N -0.714 118.559 119.600 -0.544 0.000 2.132 67 M HA -0.122 4.349 4.480 -0.016 0.000 0.263 67 M C 2.550 178.721 176.300 -0.215 0.000 1.065 67 M CA 1.339 56.405 55.300 -0.389 0.000 1.122 67 M CB -0.419 32.038 32.600 -0.237 0.000 1.365 67 M HN 0.490 nan 8.290 nan 0.000 0.411 68 A N 0.294 122.993 122.820 -0.200 0.000 1.902 68 A HA -0.197 4.114 4.320 -0.016 0.000 0.217 68 A C 2.167 179.624 177.584 -0.213 0.000 1.181 68 A CA 1.795 53.701 52.037 -0.218 0.000 0.623 68 A CB -0.738 18.091 19.000 -0.286 0.000 0.818 68 A HN 0.439 nan 8.150 nan 0.000 0.443 69 R N -0.490 119.895 120.500 -0.193 0.000 2.083 69 R HA -0.094 4.236 4.340 -0.016 0.000 0.237 69 R C 2.063 178.284 176.300 -0.132 0.000 1.137 69 R CA 1.652 57.658 56.100 -0.156 0.000 0.951 69 R CB -0.422 29.803 30.300 -0.124 0.000 0.851 69 R HN 0.539 nan 8.270 nan 0.000 0.434 70 L N 0.051 121.195 121.223 -0.131 0.000 2.046 70 L HA -0.170 4.160 4.340 -0.016 0.000 0.208 70 L C 2.679 179.504 176.870 -0.076 0.000 1.077 70 L CA 1.367 56.159 54.840 -0.081 0.000 0.747 70 L CB -0.536 41.482 42.059 -0.068 0.000 0.896 70 L HN 0.337 nan 8.230 nan 0.000 0.432 71 A N -0.173 122.589 122.820 -0.097 0.000 1.940 71 A HA -0.155 4.156 4.320 -0.016 0.000 0.219 71 A C 2.103 179.617 177.584 -0.116 0.000 1.176 71 A CA 1.449 53.434 52.037 -0.086 0.000 0.631 71 A CB -0.583 18.363 19.000 -0.091 0.000 0.814 71 A HN 0.433 nan 8.150 nan 0.000 0.446 72 L N -0.808 120.319 121.223 -0.160 0.000 2.592 72 L HA -0.030 4.300 4.340 -0.016 0.000 0.227 72 L C 2.305 179.092 176.870 -0.137 0.000 1.127 72 L CA 0.127 54.850 54.840 -0.196 0.000 0.884 72 L CB -0.367 41.527 42.059 -0.275 0.000 1.065 72 L HN 0.472 nan 8.230 nan 0.000 0.457 73 Q N 0.187 119.931 119.800 -0.093 0.000 2.197 73 Q HA -0.179 4.151 4.340 -0.016 0.000 0.207 73 Q C 1.653 177.627 176.000 -0.044 0.000 0.984 73 Q CA 2.030 57.798 55.803 -0.058 0.000 0.869 73 Q CB -0.194 28.523 28.738 -0.034 0.000 0.906 73 Q HN 0.564 nan 8.270 nan 0.000 0.426 74 T N -2.436 112.092 114.554 -0.045 0.000 3.188 74 T HA 0.144 4.484 4.350 -0.016 0.000 0.250 74 T C 0.473 175.159 174.700 -0.025 0.000 1.077 74 T CA -0.192 61.895 62.100 -0.021 0.000 0.967 74 T CB 0.490 69.354 68.868 -0.006 0.000 1.006 74 T HN -0.050 nan 8.240 nan 0.000 0.552 75 S N 2.101 117.759 115.700 -0.070 0.000 2.475 75 S HA 0.379 4.839 4.470 -0.016 0.000 0.298 75 S C 0.260 174.839 174.600 -0.035 0.000 1.119 75 S CA -0.717 57.428 58.200 -0.090 0.000 1.085 75 S CB 1.083 64.112 63.200 -0.285 0.000 1.028 75 S HN 0.409 nan 8.310 nan 0.000 0.489 76 D N 3.075 123.529 120.400 0.091 0.000 2.340 76 D HA 0.093 4.723 4.640 -0.016 0.000 0.217 76 D C 0.909 177.344 176.300 0.226 0.000 1.081 76 D CA -0.100 53.978 54.000 0.130 0.000 0.842 76 D CB -0.112 40.775 40.800 0.145 0.000 0.934 76 D HN 0.734 nan 8.370 nan 0.000 0.511 77 W N 0.002 121.278 121.300 -0.039 0.000 1.857 77 W HA 0.383 5.032 4.660 -0.019 0.000 0.244 77 W C -0.913 175.561 176.519 -0.075 0.000 0.859 77 W CA -0.481 56.844 57.345 -0.033 0.000 1.112 77 W CB -0.071 29.390 29.460 0.002 0.000 0.967 77 W HN -0.240 nan 8.180 nan 0.000 0.524 78 I N 4.225 124.378 120.570 -0.695 0.000 2.377 78 I HA 0.474 4.635 4.170 -0.016 0.000 0.293 78 I C 0.212 176.028 176.117 -0.501 0.000 0.987 78 I CA -0.849 59.942 61.300 -0.849 0.000 1.185 78 I CB 1.712 38.905 38.000 -1.346 0.000 1.341 78 I HN -0.134 nan 8.210 nan 0.000 0.455 79 R N 4.856 125.118 120.500 -0.397 0.000 2.808 79 R HA 0.765 5.095 4.340 -0.016 0.000 0.272 79 R C -1.858 174.279 176.300 -0.271 0.000 0.995 79 R CA -0.746 55.192 56.100 -0.269 0.000 0.917 79 R CB 2.175 32.387 30.300 -0.148 0.000 1.217 79 R HN 0.382 nan 8.270 nan 0.000 0.471 80 V N 1.413 121.197 119.914 -0.218 0.000 2.567 80 V HA 0.326 4.437 4.120 -0.016 0.000 0.289 80 V C -1.001 175.042 176.094 -0.084 0.000 1.049 80 V CA -0.225 61.958 62.300 -0.195 0.000 0.969 80 V CB 1.529 33.232 31.823 -0.200 0.000 0.995 80 V HN 0.877 nan 8.190 nan 0.000 0.471 81 D N 7.003 127.387 120.400 -0.028 0.000 2.505 81 D HA 0.446 5.076 4.640 -0.016 0.000 0.250 81 D C -1.962 174.423 176.300 0.142 0.000 1.164 81 D CA -1.641 52.420 54.000 0.102 0.000 0.870 81 D CB 2.598 43.534 40.800 0.226 0.000 1.160 81 D HN 0.407 nan 8.370 nan 0.000 0.549 82 P HA -0.053 nan 4.420 nan 0.000 0.233 82 P C 1.554 178.916 177.300 0.103 0.000 1.167 82 P CA 0.013 63.164 63.100 0.085 0.000 0.770 82 P CB 0.277 32.003 31.700 0.044 0.000 0.837 83 W N 2.807 124.117 121.300 0.017 0.000 2.283 83 W HA -0.280 4.370 4.660 -0.017 0.000 0.335 83 W C 2.421 178.878 176.519 -0.103 0.000 1.313 83 W CA 2.838 60.141 57.345 -0.070 0.000 1.263 83 W CB -0.931 28.443 29.460 -0.145 0.000 1.141 83 W HN 0.048 nan 8.180 nan 0.000 0.468 84 E N -0.209 120.014 120.200 0.038 0.000 2.070 84 E HA -0.317 4.024 4.350 -0.016 0.000 0.197 84 E C 2.226 178.666 176.600 -0.268 0.000 1.004 84 E CA 2.616 58.887 56.400 -0.215 0.000 0.805 84 E CB -0.580 29.189 29.700 0.115 0.000 0.744 84 E HN 0.348 nan 8.360 nan 0.000 0.451 85 S N -0.243 115.391 115.700 -0.109 0.000 2.447 85 S HA -0.093 4.368 4.470 -0.016 0.000 0.233 85 S C 1.401 175.921 174.600 -0.133 0.000 1.006 85 S CA 0.926 59.080 58.200 -0.076 0.000 0.957 85 S CB -0.090 63.107 63.200 -0.006 0.000 0.773 85 S HN 0.315 nan 8.310 nan 0.000 0.507 86 E N 0.760 120.830 120.200 -0.216 0.000 2.476 86 E HA 0.137 4.478 4.350 -0.016 0.000 0.191 86 E C -0.079 176.330 176.600 -0.319 0.000 1.064 86 E CA -0.116 56.152 56.400 -0.220 0.000 0.866 86 E CB 0.173 29.766 29.700 -0.178 0.000 0.952 86 E HN 0.488 nan 8.360 nan 0.000 0.492 87 Q N -0.314 119.228 119.800 -0.429 0.000 2.260 87 Q HA 0.252 4.582 4.340 -0.016 0.000 0.242 87 Q C 0.839 176.702 176.000 -0.227 0.000 0.932 87 Q CA -0.108 55.438 55.803 -0.429 0.000 0.891 87 Q CB 1.216 29.597 28.738 -0.596 0.000 1.222 87 Q HN 0.114 nan 8.270 nan 0.000 0.453 88 A N 1.575 124.295 122.820 -0.167 0.000 2.019 88 A HA -0.143 4.167 4.320 -0.016 0.000 0.219 88 A C 0.799 178.351 177.584 -0.054 0.000 1.164 88 A CA 1.401 53.384 52.037 -0.091 0.000 0.644 88 A CB 0.145 19.104 19.000 -0.068 0.000 0.805 88 A HN 0.649 nan 8.150 nan 0.000 0.449 89 Q N -3.065 116.695 119.800 -0.067 0.000 2.544 89 Q HA 0.434 4.764 4.340 -0.016 0.000 0.291 89 Q C -1.450 174.567 176.000 0.028 0.000 1.068 89 Q CA -1.170 54.639 55.803 0.010 0.000 0.785 89 Q CB 1.293 30.045 28.738 0.023 0.000 1.481 89 Q HN 0.473 nan 8.270 nan 0.000 0.430 90 W N 2.748 124.033 121.300 -0.027 0.000 2.170 90 W HA 0.294 4.944 4.660 -0.017 0.000 0.342 90 W C -1.049 175.456 176.519 -0.023 0.000 1.294 90 W CA 0.235 57.576 57.345 -0.006 0.000 1.246 90 W CB 0.477 29.984 29.460 0.079 0.000 1.156 90 W HN 0.573 nan 8.180 nan 0.000 0.572 91 M N 4.556 123.410 119.600 -1.244 0.000 2.393 91 M HA 0.256 4.727 4.480 -0.016 0.000 0.299 91 M C -0.689 174.633 176.300 -1.631 0.000 1.103 91 M CA -0.645 53.982 55.300 -1.122 0.000 0.910 91 M CB 1.576 33.863 32.600 -0.522 0.000 1.659 91 M HN 0.511 nan 8.290 nan 0.000 0.445 92 E N 1.585 121.035 120.200 -1.249 0.000 2.437 92 E HA 0.018 4.359 4.350 -0.016 0.000 0.263 92 E C 0.668 177.057 176.600 -0.351 0.000 1.030 92 E CA 0.425 56.387 56.400 -0.730 0.000 0.934 92 E CB 0.622 30.216 29.700 -0.177 0.000 0.943 92 E HN 0.664 nan 8.360 nan 0.000 0.444 93 T N 1.249 115.732 114.554 -0.117 0.000 2.803 93 T HA -0.170 4.171 4.350 -0.016 0.000 0.269 93 T C 1.733 176.436 174.700 0.005 0.000 1.052 93 T CA 0.935 63.052 62.100 0.029 0.000 1.136 93 T CB -0.010 69.019 68.868 0.268 0.000 0.864 93 T HN 0.307 nan 8.240 nan 0.000 0.467 94 V N 1.132 121.028 119.914 -0.030 0.000 2.490 94 V HA -0.156 3.955 4.120 -0.016 0.000 0.250 94 V C 2.163 178.188 176.094 -0.115 0.000 1.061 94 V CA 1.726 63.964 62.300 -0.104 0.000 1.064 94 V CB -0.366 31.298 31.823 -0.266 0.000 0.670 94 V HN 0.468 nan 8.190 nan 0.000 0.461 95 K N -0.803 119.526 120.400 -0.119 0.000 2.217 95 K HA -0.026 4.285 4.320 -0.016 0.000 0.202 95 K C 1.866 178.492 176.600 0.044 0.000 1.051 95 K CA 1.227 57.492 56.287 -0.037 0.000 0.952 95 K CB -0.049 32.423 32.500 -0.047 0.000 0.736 95 K HN 0.446 nan 8.250 nan 0.000 0.453 96 V N 1.477 121.422 119.914 0.051 0.000 2.488 96 V HA -0.170 3.941 4.120 -0.016 0.000 0.246 96 V C 2.089 178.235 176.094 0.086 0.000 1.046 96 V CA 1.274 63.686 62.300 0.186 0.000 1.053 96 V CB -0.322 31.629 31.823 0.212 0.000 0.679 96 V HN 0.242 nan 8.190 nan 0.000 0.458 97 L N -0.442 120.706 121.223 -0.125 0.000 2.017 97 L HA -0.172 4.159 4.340 -0.016 0.000 0.208 97 L C 2.829 179.485 176.870 -0.357 0.000 1.073 97 L CA 1.717 56.289 54.840 -0.448 0.000 0.745 97 L CB -0.503 40.919 42.059 -1.062 0.000 0.894 97 L HN 0.220 nan 8.230 nan 0.000 0.432 98 R N -1.144 119.273 120.500 -0.139 0.000 2.083 98 R HA -0.258 4.072 4.340 -0.016 0.000 0.237 98 R C 2.317 178.625 176.300 0.014 0.000 1.137 98 R CA 1.946 58.118 56.100 0.120 0.000 0.951 98 R CB -0.706 29.669 30.300 0.124 0.000 0.851 98 R HN 0.407 nan 8.270 nan 0.000 0.434 99 H N 0.114 119.049 119.070 -0.225 0.000 2.290 99 H HA -0.134 4.412 4.556 -0.016 0.000 0.298 99 H C 1.952 176.972 175.328 -0.513 0.000 1.087 99 H CA 1.933 57.659 56.048 -0.536 0.000 1.291 99 H CB -0.148 28.887 29.762 -1.211 0.000 1.369 99 H HN 0.268 nan 8.280 nan 0.000 0.492 100 H N -1.510 117.339 119.070 -0.369 0.000 2.457 100 H HA -0.107 4.440 4.556 -0.015 0.000 0.294 100 H C 2.078 177.299 175.328 -0.180 0.000 1.064 100 H CA 1.468 57.333 56.048 -0.305 0.000 1.330 100 H CB -0.231 29.460 29.762 -0.119 0.000 1.395 100 H HN 0.585 nan 8.280 nan 0.000 0.541 101 H N 0.582 119.611 119.070 -0.068 0.000 2.326 101 H HA -0.040 4.506 4.556 -0.016 0.000 0.301 101 H C 2.272 177.573 175.328 -0.046 0.000 1.081 101 H CA 1.708 57.779 56.048 0.039 0.000 1.334 101 H CB 0.150 30.065 29.762 0.256 0.000 1.385 101 H HN 0.017 nan 8.280 nan 0.000 0.504 102 S N 0.439 116.029 115.700 -0.183 0.000 2.359 102 S HA -0.147 4.313 4.470 -0.016 0.000 0.224 102 S C 2.013 176.430 174.600 -0.305 0.000 1.035 102 S CA 1.218 59.263 58.200 -0.258 0.000 1.018 102 S CB -0.109 62.956 63.200 -0.225 0.000 0.876 102 S HN 0.358 nan 8.310 nan 0.000 0.448 103 K N 1.146 121.312 120.400 -0.390 0.000 2.152 103 K HA 0.029 4.340 4.320 -0.016 0.000 0.206 103 K C 1.902 178.384 176.600 -0.197 0.000 1.048 103 K CA 0.823 56.916 56.287 -0.323 0.000 0.933 103 K CB -0.616 31.644 32.500 -0.401 0.000 0.721 103 K HN 0.396 nan 8.250 nan 0.000 0.447 104 L N 0.434 121.546 121.223 -0.185 0.000 2.201 104 L HA -0.115 4.215 4.340 -0.016 0.000 0.212 104 L C 2.080 178.863 176.870 -0.145 0.000 1.105 104 L CA 0.730 55.493 54.840 -0.128 0.000 0.775 104 L CB -0.240 41.761 42.059 -0.097 0.000 0.913 104 L HN 0.089 nan 8.230 nan 0.000 0.440 105 L N -1.270 119.828 121.223 -0.209 0.000 2.509 105 L HA 0.088 4.419 4.340 -0.016 0.000 0.222 105 L C 0.663 177.463 176.870 -0.116 0.000 1.123 105 L CA -0.213 54.528 54.840 -0.164 0.000 0.856 105 L CB -0.151 41.788 42.059 -0.201 0.000 0.985 105 L HN 0.187 nan 8.230 nan 0.000 0.456 128 P HA 0.517 nan 4.420 nan 0.000 0.274 128 P C -0.377 177.025 177.300 0.171 0.000 1.246 128 P CA -0.188 62.983 63.100 0.119 0.000 0.795 128 P CB 0.657 32.419 31.700 0.104 0.000 1.006 129 E N 0.534 120.845 120.200 0.185 0.000 2.227 129 E HA 0.293 4.633 4.350 -0.016 0.000 0.282 129 E C -0.803 175.920 176.600 0.205 0.000 1.015 129 E CA -0.766 55.760 56.400 0.211 0.000 0.823 129 E CB 0.949 30.781 29.700 0.220 0.000 1.081 129 E HN 0.211 nan 8.360 nan 0.000 0.396 130 L N 3.951 125.332 121.223 0.263 0.000 2.264 130 L HA 0.296 4.627 4.340 -0.016 0.000 0.289 130 L C -0.895 176.095 176.870 0.200 0.000 1.044 130 L CA 0.030 55.003 54.840 0.221 0.000 0.807 130 L CB 0.443 42.660 42.059 0.262 0.000 1.192 130 L HN 0.338 nan 8.230 nan 0.000 0.425 131 K N 4.851 125.313 120.400 0.105 0.000 2.316 131 K HA 0.457 4.767 4.320 -0.016 0.000 0.251 131 K C -1.364 175.253 176.600 0.027 0.000 0.934 131 K CA -1.087 55.250 56.287 0.083 0.000 0.802 131 K CB 2.389 34.910 32.500 0.035 0.000 1.171 131 K HN 0.440 nan 8.250 nan 0.000 0.426 132 L N 3.575 124.818 121.223 0.034 0.000 2.367 132 L HA 0.264 4.594 4.340 -0.016 0.000 0.275 132 L C -1.080 175.780 176.870 -0.017 0.000 1.129 132 L CA -0.343 54.503 54.840 0.009 0.000 0.839 132 L CB 0.494 42.582 42.059 0.049 0.000 1.133 132 L HN 0.489 nan 8.230 nan 0.000 0.453 133 L N 7.154 128.335 121.223 -0.069 0.000 2.296 133 L HA 0.722 5.052 4.340 -0.016 0.000 0.286 133 L C -0.511 176.284 176.870 -0.125 0.000 1.023 133 L CA -0.100 54.649 54.840 -0.152 0.000 0.812 133 L CB 0.919 42.765 42.059 -0.354 0.000 1.223 133 L HN 0.956 nan 8.230 nan 0.000 0.421 134 C N 1.819 121.047 119.300 -0.119 0.000 3.321 134 C HA 0.928 5.379 4.460 -0.016 0.000 0.329 134 C C 0.397 175.317 174.990 -0.116 0.000 1.394 134 C CA -0.309 58.648 59.018 -0.102 0.000 1.291 134 C CB 0.977 28.659 27.740 -0.096 0.000 1.606 134 C HN 1.118 nan 8.230 nan 0.000 0.463 135 G N 0.029 108.763 108.800 -0.111 0.000 2.537 135 G HA2 0.567 4.518 3.960 -0.016 0.000 0.273 135 G HA3 0.567 4.518 3.960 -0.016 0.000 0.273 135 G C 0.953 175.742 174.900 -0.186 0.000 1.189 135 G CA -0.028 44.998 45.100 -0.123 0.000 0.881 135 G HN 1.923 nan 8.290 nan 0.000 0.535 136 A N 0.315 123.019 122.820 -0.194 0.000 2.024 136 A HA -0.093 4.218 4.320 -0.016 0.000 0.220 136 A C 2.024 179.406 177.584 -0.336 0.000 1.164 136 A CA 2.102 54.029 52.037 -0.183 0.000 0.643 136 A CB -0.414 18.541 19.000 -0.075 0.000 0.806 136 A HN 0.738 nan 8.150 nan 0.000 0.451 137 D N 0.180 120.203 120.400 -0.629 0.000 2.221 137 D HA -0.123 4.508 4.640 -0.016 0.000 0.204 137 D C 1.713 177.826 176.300 -0.311 0.000 0.982 137 D CA 1.488 55.116 54.000 -0.620 0.000 0.857 137 D CB -0.758 39.780 40.800 -0.437 0.000 0.934 137 D HN 0.279 nan 8.370 nan 0.000 0.475 138 V N 1.194 120.923 119.914 -0.309 0.000 2.307 138 V HA -0.197 3.913 4.120 -0.016 0.000 0.245 138 V C 2.876 178.525 176.094 -0.741 0.000 1.045 138 V CA 0.982 63.067 62.300 -0.358 0.000 1.024 138 V CB -0.537 31.103 31.823 -0.305 0.000 0.651 138 V HN 0.203 nan 8.190 nan 0.000 0.449 139 L N -0.053 120.718 121.223 -0.753 0.000 2.079 139 L HA -0.253 4.078 4.340 -0.016 0.000 0.210 139 L C 2.598 179.005 176.870 -0.772 0.000 1.081 139 L CA 2.011 56.296 54.840 -0.925 0.000 0.752 139 L CB -0.579 41.299 42.059 -0.302 0.000 0.896 139 L HN 0.357 nan 8.230 nan 0.000 0.433 140 K N -0.073 119.896 120.400 -0.719 0.000 2.148 140 K HA -0.166 4.144 4.320 -0.016 0.000 0.204 140 K C 1.977 178.370 176.600 -0.344 0.000 1.050 140 K CA 1.713 57.526 56.287 -0.790 0.000 0.942 140 K CB 0.018 32.172 32.500 -0.576 0.000 0.724 140 K HN 0.411 nan 8.250 nan 0.000 0.446 141 T N -1.635 112.786 114.554 -0.222 0.000 3.035 141 T HA -0.054 4.287 4.350 -0.016 0.000 0.268 141 T C 1.524 176.348 174.700 0.205 0.000 1.109 141 T CA 0.292 62.430 62.100 0.064 0.000 1.119 141 T CB -0.284 68.746 68.868 0.271 0.000 0.900 141 T HN 0.013 nan 8.240 nan 0.000 0.503 142 F N 2.582 122.389 119.950 -0.239 0.000 2.307 142 F HA 0.048 4.569 4.527 -0.010 0.000 0.301 142 F C 2.423 178.184 175.800 -0.066 0.000 1.076 142 F CA 0.329 58.141 58.000 -0.313 0.000 1.383 142 F CB -0.856 37.920 39.000 -0.373 0.000 1.055 142 F HN 0.422 nan 8.300 nan 0.000 0.526 143 Q N -1.058 118.809 119.800 0.112 0.000 2.424 143 Q HA 0.021 4.351 4.340 -0.016 0.000 0.204 143 Q C 0.540 176.596 176.000 0.094 0.000 0.933 143 Q CA 0.352 56.198 55.803 0.071 0.000 0.929 143 Q CB -0.295 28.438 28.738 -0.008 0.000 1.037 143 Q HN 0.116 nan 8.270 nan 0.000 0.511 144 T N 3.689 118.328 114.554 0.142 0.000 2.888 144 T HA 0.135 4.476 4.350 -0.016 0.000 0.301 144 T C -2.353 172.421 174.700 0.122 0.000 1.001 144 T CA -1.054 61.121 62.100 0.126 0.000 1.147 144 T CB 0.563 69.519 68.868 0.146 0.000 0.931 144 T HN -0.033 nan 8.240 nan 0.000 0.541 145 P HA 0.038 nan 4.420 nan 0.000 0.261 145 P C 0.497 177.832 177.300 0.058 0.000 1.183 145 P CA 0.221 63.357 63.100 0.060 0.000 0.761 145 P CB 0.175 31.898 31.700 0.038 0.000 0.785 146 N N 0.213 118.948 118.700 0.059 0.000 2.753 146 N HA -0.204 4.526 4.740 -0.016 0.000 0.251 146 N C 0.498 176.036 175.510 0.046 0.000 1.097 146 N CA 0.537 53.613 53.050 0.043 0.000 0.786 146 N CB -1.167 37.330 38.487 0.016 0.000 1.137 146 N HN 0.300 nan 8.380 nan 0.000 0.566 147 L N -1.019 120.264 121.223 0.100 0.000 2.116 147 L HA 0.228 4.559 4.340 -0.016 0.000 0.200 147 L C 0.324 177.225 176.870 0.052 0.000 1.084 147 L CA 1.580 56.467 54.840 0.078 0.000 0.766 147 L CB -0.090 42.087 42.059 0.196 0.000 0.930 147 L HN 0.233 nan 8.230 nan 0.000 0.453 148 W N 0.754 122.113 121.300 0.099 0.000 2.551 148 W HA 0.467 5.116 4.660 -0.017 0.000 0.330 148 W C 0.004 176.520 176.519 -0.005 0.000 1.063 148 W CA -0.697 56.700 57.345 0.088 0.000 1.222 148 W CB 0.663 30.167 29.460 0.073 0.000 1.349 148 W HN -0.200 nan 8.180 nan 0.000 0.536 149 K N 2.054 122.539 120.400 0.142 0.000 2.298 149 K HA 0.008 4.319 4.320 -0.016 0.000 0.280 149 K C 0.514 177.127 176.600 0.021 0.000 1.032 149 K CA -0.290 55.969 56.287 -0.046 0.000 0.958 149 K CB 0.950 33.200 32.500 -0.416 0.000 0.978 149 K HN 0.421 nan 8.250 nan 0.000 0.472 150 D N 2.073 122.477 120.400 0.007 0.000 2.144 150 D HA -0.155 4.476 4.640 -0.016 0.000 0.199 150 D C 1.712 178.022 176.300 0.017 0.000 0.984 150 D CA 1.239 55.241 54.000 0.004 0.000 0.834 150 D CB -0.032 40.774 40.800 0.010 0.000 0.955 150 D HN 0.671 nan 8.370 nan 0.000 0.465 151 A N 0.400 123.234 122.820 0.025 0.000 1.940 151 A HA -0.221 4.090 4.320 -0.016 0.000 0.219 151 A C 1.874 179.568 177.584 0.183 0.000 1.176 151 A CA 1.437 53.521 52.037 0.079 0.000 0.631 151 A CB -0.896 18.153 19.000 0.081 0.000 0.814 151 A HN 0.428 nan 8.150 nan 0.000 0.446 152 H N -1.000 118.093 119.070 0.038 0.000 2.363 152 H HA 0.023 4.569 4.556 -0.016 0.000 0.301 152 H C 2.035 177.352 175.328 -0.018 0.000 1.074 152 H CA 1.072 57.157 56.048 0.062 0.000 1.354 152 H CB -0.056 29.796 29.762 0.150 0.000 1.397 152 H HN 0.438 nan 8.280 nan 0.000 0.516 153 I N 0.952 121.519 120.570 -0.005 0.000 2.208 153 I HA -0.317 3.843 4.170 -0.016 0.000 0.245 153 I C 2.773 178.784 176.117 -0.176 0.000 1.097 153 I CA 1.315 62.417 61.300 -0.330 0.000 1.363 153 I CB -0.284 37.397 38.000 -0.532 0.000 1.051 153 I HN 0.344 nan 8.210 nan 0.000 0.413 154 Q N 1.010 120.761 119.800 -0.081 0.000 2.050 154 Q HA -0.295 4.036 4.340 -0.016 0.000 0.202 154 Q C 2.173 178.087 176.000 -0.143 0.000 0.980 154 Q CA 2.030 57.775 55.803 -0.097 0.000 0.840 154 Q CB -0.076 28.648 28.738 -0.022 0.000 0.898 154 Q HN 0.508 nan 8.270 nan 0.000 0.424 155 E N 0.085 120.257 120.200 -0.047 0.000 2.077 155 E HA -0.191 4.150 4.350 -0.016 0.000 0.193 155 E C 2.001 178.607 176.600 0.010 0.000 0.989 155 E CA 1.181 57.554 56.400 -0.045 0.000 0.800 155 E CB -0.141 29.576 29.700 0.027 0.000 0.746 155 E HN 0.478 nan 8.360 nan 0.000 0.452 156 I N 0.851 121.471 120.570 0.084 0.000 2.163 156 I HA -0.264 3.896 4.170 -0.016 0.000 0.243 156 I C 2.516 178.701 176.117 0.113 0.000 1.085 156 I CA 1.415 62.829 61.300 0.190 0.000 1.347 156 I CB -0.282 37.772 38.000 0.090 0.000 1.044 156 I HN 0.198 nan 8.210 nan 0.000 0.408 157 V N -2.474 117.423 119.914 -0.028 0.000 3.052 157 V HA -0.060 4.050 4.120 -0.016 0.000 0.254 157 V C 2.065 178.057 176.094 -0.171 0.000 1.100 157 V CA 1.248 63.520 62.300 -0.047 0.000 1.112 157 V CB -0.388 31.423 31.823 -0.020 0.000 0.738 157 V HN 0.454 nan 8.190 nan 0.000 0.469 158 E N 0.975 120.965 120.200 -0.350 0.000 2.075 158 E HA -0.125 4.215 4.350 -0.016 0.000 0.190 158 E C 2.228 178.684 176.600 -0.240 0.000 0.969 158 E CA 0.857 57.017 56.400 -0.400 0.000 0.815 158 E CB 0.075 29.453 29.700 -0.536 0.000 0.776 158 E HN 0.635 nan 8.360 nan 0.000 0.457 159 K N -1.022 119.188 120.400 -0.316 0.000 2.098 159 K HA -0.025 4.285 4.320 -0.016 0.000 0.203 159 K C 1.416 177.622 176.600 -0.657 0.000 1.051 159 K CA 0.873 56.829 56.287 -0.552 0.000 0.957 159 K CB 0.116 32.113 32.500 -0.839 0.000 0.738 159 K HN 0.024 nan 8.250 nan 0.000 0.447 160 F N -0.382 119.520 119.950 -0.080 0.000 2.394 160 F HA 0.382 4.899 4.527 -0.016 0.000 0.269 160 F C 1.033 176.841 175.800 0.014 0.000 1.012 160 F CA 0.664 58.635 58.000 -0.048 0.000 1.138 160 F CB 0.084 39.058 39.000 -0.043 0.000 1.140 160 F HN 0.155 nan 8.300 nan 0.000 0.623 161 G N 0.141 109.083 108.800 0.237 0.000 2.326 161 G HA2 0.365 4.316 3.960 -0.016 0.000 0.413 161 G HA3 0.365 4.316 3.960 -0.016 0.000 0.413 161 G C -2.550 172.445 174.900 0.160 0.000 1.444 161 G CA -0.959 44.249 45.100 0.181 0.000 1.002 161 G HN 0.290 nan 8.290 nan 0.000 0.649 162 L N 0.360 121.673 121.223 0.149 0.000 2.464 162 L HA 0.827 5.158 4.340 -0.016 0.000 0.266 162 L C -0.876 176.063 176.870 0.114 0.000 0.965 162 L CA -0.875 54.030 54.840 0.108 0.000 0.833 162 L CB 2.252 44.372 42.059 0.102 0.000 1.296 162 L HN 0.753 nan 8.230 nan 0.000 0.405 163 V N 4.286 124.230 119.914 0.049 0.000 2.378 163 V HA 0.454 4.565 4.120 -0.016 0.000 0.288 163 V C -0.493 175.570 176.094 -0.052 0.000 1.016 163 V CA -0.563 61.748 62.300 0.019 0.000 0.840 163 V CB 1.473 33.273 31.823 -0.038 0.000 0.994 163 V HN 0.916 nan 8.190 nan 0.000 0.431 164 C N 6.485 125.743 119.300 -0.070 0.000 2.351 164 C HA 0.797 5.247 4.460 -0.016 0.000 0.326 164 C C -0.122 174.796 174.990 -0.120 0.000 1.272 164 C CA -0.245 58.713 59.018 -0.100 0.000 1.650 164 C CB 0.750 28.436 27.740 -0.090 0.000 2.257 164 C HN 0.699 nan 8.230 nan 0.000 0.505 165 V N 6.300 126.149 119.914 -0.109 0.000 2.427 165 V HA 0.570 4.681 4.120 -0.016 0.000 0.286 165 V C 1.249 177.297 176.094 -0.077 0.000 1.034 165 V CA 0.082 62.326 62.300 -0.093 0.000 0.893 165 V CB 1.308 33.091 31.823 -0.066 0.000 0.982 165 V HN 1.166 nan 8.190 nan 0.000 0.452 166 G N 4.451 113.212 108.800 -0.065 0.000 2.630 166 G HA2 0.371 4.322 3.960 -0.016 0.000 0.236 166 G HA3 0.371 4.322 3.960 -0.016 0.000 0.236 166 G C -0.203 174.686 174.900 -0.018 0.000 1.248 166 G CA -0.227 44.848 45.100 -0.041 0.000 0.844 166 G HN 0.687 nan 8.290 nan 0.000 0.588 167 R N -0.080 120.433 120.500 0.021 0.000 2.566 167 R HA 0.258 4.588 4.340 -0.016 0.000 0.271 167 R C -0.949 175.445 176.300 0.156 0.000 1.071 167 R CA -0.930 55.214 56.100 0.072 0.000 0.915 167 R CB 2.261 32.582 30.300 0.036 0.000 1.228 167 R HN 0.404 nan 8.270 nan 0.000 0.449 168 V N 2.617 122.594 119.914 0.106 0.000 2.644 168 V HA 0.043 4.153 4.120 -0.016 0.000 0.305 168 V C 1.389 177.520 176.094 0.061 0.000 1.053 168 V CA 2.293 64.632 62.300 0.064 0.000 1.186 168 V CB 0.693 32.534 31.823 0.030 0.000 0.895 168 V HN 1.230 nan 8.190 nan 0.000 0.490 169 S N 2.543 118.224 115.700 -0.033 0.000 2.659 169 S HA -0.182 4.278 4.470 -0.016 0.000 0.264 169 S C 0.305 174.710 174.600 -0.325 0.000 1.310 169 S CA 0.910 59.011 58.200 -0.166 0.000 1.262 169 S CB -1.775 nan 63.200 nan 0.000 1.548 169 S HN 0.882 nan 8.310 nan 0.000 0.657 170 H N 0.185 119.251 119.070 -0.006 0.000 2.524 170 H HA 0.592 5.133 4.556 -0.026 0.000 0.353 170 H C -1.215 173.987 175.328 -0.209 0.000 1.136 170 H CA -0.452 55.587 56.048 -0.016 0.000 1.193 170 H CB 1.678 31.490 29.762 0.084 0.000 1.558 170 H HN 0.393 nan 8.280 nan 0.000 0.515 171 D N 3.688 123.832 120.400 -0.427 0.000 2.460 171 D HA 0.237 4.867 4.640 -0.016 0.000 0.268 171 D C -1.775 174.040 176.300 -0.809 0.000 1.153 171 D CA -2.082 51.624 54.000 -0.489 0.000 0.929 171 D CB 1.249 41.829 40.800 -0.367 0.000 1.015 171 D HN 0.162 nan 8.370 nan 0.000 0.502 172 P HA -0.198 nan 4.420 nan 0.000 0.216 172 P C 1.019 178.211 177.300 -0.180 0.000 1.153 172 P CA 1.292 64.238 63.100 -0.257 0.000 0.858 172 P CB 0.291 31.927 31.700 -0.107 0.000 0.789 173 K N -0.884 119.420 120.400 -0.161 0.000 2.063 173 K HA -0.086 4.225 4.320 -0.016 0.000 0.208 173 K C 2.370 178.920 176.600 -0.083 0.000 1.048 173 K CA 1.675 57.906 56.287 -0.092 0.000 0.928 173 K CB -1.071 31.383 32.500 -0.076 0.000 0.713 173 K HN 0.191 nan 8.250 nan 0.000 0.442 174 G N 0.359 109.066 108.800 -0.156 0.000 2.402 174 G HA2 -0.220 3.731 3.960 -0.016 0.000 0.216 174 G HA3 -0.220 3.731 3.960 -0.016 0.000 0.216 174 G C 1.116 176.036 174.900 0.033 0.000 1.162 174 G CA 0.554 45.600 45.100 -0.089 0.000 0.777 174 G HN 0.155 nan 8.290 nan 0.000 0.539 175 Y N 0.774 121.078 120.300 0.007 0.000 2.165 175 Y HA -0.007 4.532 4.550 -0.019 0.000 0.286 175 Y C 2.719 178.632 175.900 0.021 0.000 1.155 175 Y CA 0.012 58.119 58.100 0.011 0.000 1.164 175 Y CB -0.854 37.600 38.460 -0.010 0.000 0.978 175 Y HN 0.142 nan 8.280 nan 0.000 0.513 176 I N -0.298 120.370 120.570 0.163 0.000 2.113 176 I HA -0.328 3.833 4.170 -0.016 0.000 0.238 176 I C 2.607 178.771 176.117 0.079 0.000 1.070 176 I CA 1.414 62.778 61.300 0.106 0.000 1.332 176 I CB -0.716 37.319 38.000 0.058 0.000 1.044 176 I HN 0.136 nan 8.210 nan 0.000 0.402 177 A N 0.187 123.039 122.820 0.053 0.000 1.940 177 A HA -0.232 4.078 4.320 -0.016 0.000 0.219 177 A C 2.084 179.698 177.584 0.050 0.000 1.176 177 A CA 1.792 53.852 52.037 0.038 0.000 0.631 177 A CB -0.611 18.401 19.000 0.020 0.000 0.814 177 A HN 0.526 nan 8.150 nan 0.000 0.446 178 E N -0.301 119.943 120.200 0.075 0.000 2.489 178 E HA 0.063 4.403 4.350 -0.016 0.000 0.193 178 E C 0.209 176.855 176.600 0.076 0.000 1.057 178 E CA 0.163 56.608 56.400 0.075 0.000 0.866 178 E CB 0.139 29.896 29.700 0.095 0.000 0.916 178 E HN 0.379 nan 8.360 nan 0.000 0.500 179 S N 1.143 116.894 115.700 0.084 0.000 2.422 179 S HA 0.196 4.656 4.470 -0.016 0.000 0.308 179 S C -2.037 172.598 174.600 0.059 0.000 1.097 179 S CA -2.034 56.213 58.200 0.079 0.000 1.099 179 S CB 1.083 64.347 63.200 0.107 0.000 0.976 179 S HN -0.210 nan 8.310 nan 0.000 0.471 180 P HA -0.086 nan 4.420 nan 0.000 0.216 180 P C 1.095 178.415 177.300 0.033 0.000 1.150 180 P CA 1.165 64.283 63.100 0.030 0.000 0.843 180 P CB 0.105 31.821 31.700 0.028 0.000 0.787 181 I N -1.667 118.938 120.570 0.058 0.000 2.193 181 I HA -0.182 3.979 4.170 -0.016 0.000 0.240 181 I C 2.305 178.518 176.117 0.160 0.000 1.084 181 I CA 1.199 62.562 61.300 0.105 0.000 1.365 181 I CB -0.717 37.329 38.000 0.078 0.000 1.064 181 I HN -0.137 nan 8.210 nan 0.000 0.410 182 L N 0.903 122.202 121.223 0.127 0.000 2.046 182 L HA -0.198 4.133 4.340 -0.016 0.000 0.208 182 L C 2.788 179.713 176.870 0.092 0.000 1.077 182 L CA 1.564 56.489 54.840 0.142 0.000 0.747 182 L CB -0.818 41.326 42.059 0.142 0.000 0.896 182 L HN 0.352 nan 8.230 nan 0.000 0.432 183 R N 0.373 120.902 120.500 0.048 0.000 2.193 183 R HA -0.134 4.197 4.340 -0.016 0.000 0.229 183 R C 1.817 178.089 176.300 -0.046 0.000 1.110 183 R CA 1.300 57.407 56.100 0.010 0.000 0.988 183 R CB -0.437 29.868 30.300 0.009 0.000 0.871 183 R HN 0.367 nan 8.270 nan 0.000 0.458 184 M N 0.492 120.017 119.600 -0.126 0.000 2.556 184 M HA 0.072 4.543 4.480 -0.016 0.000 0.245 184 M C 0.303 176.289 176.300 -0.523 0.000 1.128 184 M CA 0.687 55.796 55.300 -0.319 0.000 1.069 184 M CB 0.358 32.705 32.600 -0.421 0.000 1.469 184 M HN 0.230 nan 8.290 nan 0.000 0.494 185 H N -0.516 118.570 119.070 0.027 0.000 2.549 185 H HA 0.245 4.791 4.556 -0.016 0.000 0.253 185 H C 0.706 176.056 175.328 0.036 0.000 1.170 185 H CA -0.072 55.998 56.048 0.036 0.000 0.943 185 H CB 0.079 29.858 29.762 0.030 0.000 1.849 185 H HN 0.443 nan 8.280 nan 0.000 0.603 186 Q N -0.087 119.763 119.800 0.083 0.000 2.226 186 Q HA -0.161 4.170 4.340 -0.016 0.000 0.204 186 Q C 1.925 177.926 176.000 0.001 0.000 0.975 186 Q CA 0.897 56.720 55.803 0.033 0.000 0.866 186 Q CB 0.119 28.864 28.738 0.012 0.000 0.915 186 Q HN 0.507 nan 8.270 nan 0.000 0.440 187 H N 1.089 120.156 119.070 -0.005 0.000 2.456 187 H HA -0.050 4.497 4.556 -0.015 0.000 0.296 187 H C 0.491 175.794 175.328 -0.041 0.000 1.079 187 H CA 1.200 57.247 56.048 -0.002 0.000 1.322 187 H CB 0.233 30.024 29.762 0.048 0.000 1.388 187 H HN 0.334 nan 8.280 nan 0.000 0.538 188 N N -0.275 118.484 118.700 0.098 0.000 2.270 188 N HA 0.183 4.914 4.740 -0.016 0.000 0.198 188 N C -0.502 174.950 175.510 -0.096 0.000 1.117 188 N CA -0.164 52.933 53.050 0.079 0.000 0.845 188 N CB 0.993 39.582 38.487 0.170 0.000 0.980 188 N HN 0.160 nan 8.380 nan 0.000 0.486 189 I N 1.040 121.446 120.570 -0.274 0.000 2.406 189 I HA 0.229 4.389 4.170 -0.016 0.000 0.290 189 I C -0.608 175.236 176.117 -0.454 0.000 0.999 189 I CA -0.704 60.467 61.300 -0.215 0.000 1.124 189 I CB 1.230 39.196 38.000 -0.055 0.000 1.289 189 I HN 0.087 nan 8.210 nan 0.000 0.441 190 H N 7.211 126.274 119.070 -0.012 0.000 2.539 190 H HA 0.450 4.995 4.556 -0.017 0.000 0.332 190 H C -0.856 174.398 175.328 -0.124 0.000 1.031 190 H CA -0.666 55.382 56.048 0.000 0.000 1.206 190 H CB 2.160 31.948 29.762 0.044 0.000 1.446 190 H HN 0.340 nan 8.280 nan 0.000 0.496 191 L N 2.753 123.917 121.223 -0.100 0.000 2.255 191 L HA 0.454 4.784 4.340 -0.016 0.000 0.289 191 L C 0.397 176.959 176.870 -0.514 0.000 1.046 191 L CA -0.780 53.934 54.840 -0.209 0.000 0.816 191 L CB 1.029 43.020 42.059 -0.113 0.000 1.197 191 L HN 0.545 nan 8.230 nan 0.000 0.427 192 A N 4.706 127.212 122.820 -0.524 0.000 2.249 192 A HA 0.569 4.880 4.320 -0.016 0.000 0.314 192 A C -0.353 177.103 177.584 -0.214 0.000 1.290 192 A CA -0.790 50.911 52.037 -0.561 0.000 0.893 192 A CB 0.488 19.268 19.000 -0.367 0.000 1.165 192 A HN 0.479 nan 8.150 nan 0.000 0.530 193 K N 1.887 122.215 120.400 -0.121 0.000 2.249 193 K HA 0.266 4.576 4.320 -0.016 0.000 0.280 193 K C -0.304 176.283 176.600 -0.022 0.000 1.033 193 K CA -0.315 55.940 56.287 -0.053 0.000 0.946 193 K CB 1.377 33.863 32.500 -0.022 0.000 1.005 193 K HN 0.717 nan 8.250 nan 0.000 0.469 194 E N 4.625 124.815 120.200 -0.017 0.000 2.028 194 E HA 0.157 4.498 4.350 -0.016 0.000 0.266 194 E C -1.606 174.996 176.600 0.005 0.000 0.962 194 E CA -1.995 54.404 56.400 -0.001 0.000 0.784 194 E CB 0.694 30.394 29.700 -0.001 0.000 1.114 194 E HN 0.240 nan 8.360 nan 0.000 0.414 195 P HA -0.083 nan 4.420 nan 0.000 0.228 195 P C -0.028 177.278 177.300 0.009 0.000 1.151 195 P CA 0.328 63.434 63.100 0.010 0.000 0.770 195 P CB 0.318 32.027 31.700 0.015 0.000 0.786 196 V N 0.550 120.470 119.914 0.011 0.000 2.713 196 V HA 0.215 4.326 4.120 -0.016 0.000 0.307 196 V C 0.427 176.525 176.094 0.007 0.000 1.052 196 V CA -0.640 61.666 62.300 0.010 0.000 0.967 196 V CB 1.602 33.435 31.823 0.015 0.000 1.019 196 V HN -0.042 nan 8.190 nan 0.000 0.459 197 Q N 3.453 123.255 119.800 0.003 0.000 2.406 197 Q HA 0.278 4.608 4.340 -0.016 0.000 0.242 197 Q C -0.847 175.153 176.000 -0.000 0.000 1.036 197 Q CA -0.078 55.725 55.803 0.000 0.000 0.904 197 Q CB 0.223 28.958 28.738 -0.005 0.000 1.244 197 Q HN 0.684 nan 8.270 nan 0.000 0.478 198 N N 4.149 122.851 118.700 0.002 0.000 2.746 198 N HA 0.161 4.892 4.740 -0.016 0.000 0.250 198 N C -1.480 174.028 175.510 -0.004 0.000 1.146 198 N CA -0.342 52.709 53.050 0.000 0.000 0.828 198 N CB 1.534 40.025 38.487 0.007 0.000 1.158 198 N HN 0.485 nan 8.380 nan 0.000 0.519 199 E N 1.870 122.063 120.200 -0.012 0.000 3.037 199 E HA 0.395 4.736 4.350 -0.016 0.000 0.220 199 E C -0.841 175.742 176.600 -0.028 0.000 1.142 199 E CA -0.217 56.175 56.400 -0.013 0.000 0.888 199 E CB 0.194 29.890 29.700 -0.007 0.000 1.329 199 E HN 0.425 nan 8.360 nan 0.000 0.409 200 I N 1.873 122.427 120.570 -0.027 0.000 2.328 200 I HA 0.256 4.416 4.170 -0.016 0.000 0.287 200 I C 0.263 176.377 176.117 -0.005 0.000 1.012 200 I CA -0.895 60.395 61.300 -0.016 0.000 1.195 200 I CB 1.537 39.533 38.000 -0.005 0.000 1.350 200 I HN 0.248 nan 8.210 nan 0.000 0.464 201 S N 4.920 120.642 115.700 0.037 0.000 2.537 201 S HA 0.430 4.891 4.470 -0.016 0.000 0.275 201 S C 1.123 175.765 174.600 0.069 0.000 1.272 201 S CA -0.120 58.111 58.200 0.053 0.000 1.050 201 S CB 1.827 65.069 63.200 0.069 0.000 0.961 201 S HN 0.724 nan 8.310 nan 0.000 0.496 202 A N 4.000 126.835 122.820 0.025 0.000 1.969 202 A HA 0.025 4.336 4.320 -0.016 0.000 0.218 202 A C 2.172 179.727 177.584 -0.048 0.000 1.169 202 A CA 1.960 53.995 52.037 -0.004 0.000 0.635 202 A CB -1.595 17.432 19.000 0.045 0.000 0.810 202 A HN 0.895 nan 8.150 nan 0.000 0.445 203 T N -1.457 113.094 114.554 -0.004 0.000 2.746 203 T HA -0.177 4.164 4.350 -0.016 0.000 0.267 203 T C 1.791 176.479 174.700 -0.020 0.000 1.039 203 T CA 1.713 63.802 62.100 -0.017 0.000 1.142 203 T CB -0.419 68.463 68.868 0.023 0.000 0.866 203 T HN 0.620 nan 8.240 nan 0.000 0.444 204 Y N 1.832 122.101 120.300 -0.052 0.000 2.181 204 Y HA -0.103 4.450 4.550 0.006 0.000 0.288 204 Y C 2.023 177.888 175.900 -0.059 0.000 1.146 204 Y CA 0.744 58.818 58.100 -0.044 0.000 1.164 204 Y CB -0.462 37.979 38.460 -0.031 0.000 0.982 204 Y HN 0.057 nan 8.280 nan 0.000 0.515 205 I N 0.791 121.231 120.570 -0.217 0.000 2.163 205 I HA -0.326 3.835 4.170 -0.016 0.000 0.243 205 I C 2.442 178.346 176.117 -0.355 0.000 1.085 205 I CA 1.684 62.814 61.300 -0.283 0.000 1.347 205 I CB -1.285 36.634 38.000 -0.134 0.000 1.044 205 I HN 0.321 nan 8.210 nan 0.000 0.408 206 R N -0.004 120.284 120.500 -0.354 0.000 2.081 206 R HA -0.167 4.163 4.340 -0.016 0.000 0.235 206 R C 2.408 178.570 176.300 -0.229 0.000 1.131 206 R CA 1.302 57.171 56.100 -0.384 0.000 0.960 206 R CB -0.374 29.687 30.300 -0.398 0.000 0.856 206 R HN 0.329 nan 8.270 nan 0.000 0.436 207 R N 0.741 121.099 120.500 -0.237 0.000 2.075 207 R HA -0.089 4.242 4.340 -0.016 0.000 0.232 207 R C 2.199 178.356 176.300 -0.238 0.000 1.126 207 R CA 1.417 57.405 56.100 -0.185 0.000 0.963 207 R CB -0.212 30.005 30.300 -0.138 0.000 0.858 207 R HN 0.210 nan 8.270 nan 0.000 0.435 208 A N 1.158 123.710 122.820 -0.446 0.000 1.883 208 A HA -0.152 4.159 4.320 -0.016 0.000 0.217 208 A C 2.192 179.663 177.584 -0.188 0.000 1.186 208 A CA 1.366 53.175 52.037 -0.381 0.000 0.624 208 A CB -0.638 18.003 19.000 -0.600 0.000 0.822 208 A HN 0.351 nan 8.150 nan 0.000 0.444 209 L N -0.647 120.476 121.223 -0.167 0.000 2.042 209 L HA -0.147 4.183 4.340 -0.016 0.000 0.210 209 L C 2.822 179.677 176.870 -0.025 0.000 1.076 209 L CA 1.168 55.972 54.840 -0.061 0.000 0.749 209 L CB -0.814 41.241 42.059 -0.006 0.000 0.893 209 L HN 0.494 nan 8.230 nan 0.000 0.432 210 G N -1.027 107.757 108.800 -0.028 0.000 2.462 210 G HA2 -0.244 3.706 3.960 -0.016 0.000 0.220 210 G HA3 -0.244 3.706 3.960 -0.016 0.000 0.220 210 G C 1.441 176.330 174.900 -0.017 0.000 1.121 210 G CA 0.352 45.450 45.100 -0.004 0.000 0.758 210 G HN 0.442 nan 8.290 nan 0.000 0.559 211 Q N -0.633 119.144 119.800 -0.037 0.000 2.360 211 Q HA 0.302 4.632 4.340 -0.016 0.000 0.202 211 Q C 1.594 177.582 176.000 -0.020 0.000 0.915 211 Q CA 0.218 56.005 55.803 -0.027 0.000 0.943 211 Q CB 0.466 29.185 28.738 -0.031 0.000 1.064 211 Q HN 0.450 nan 8.270 nan 0.000 0.511 212 G N 1.206 109.993 108.800 -0.022 0.000 2.147 212 G HA2 -0.295 3.656 3.960 -0.016 0.000 0.244 212 G HA3 -0.295 3.656 3.960 -0.016 0.000 0.244 212 G C -0.147 174.744 174.900 -0.016 0.000 1.005 212 G CA 0.008 45.099 45.100 -0.015 0.000 0.713 212 G HN 0.325 nan 8.290 nan 0.000 0.515 213 Q N -0.041 119.743 119.800 -0.027 0.000 2.205 213 Q HA 0.597 4.927 4.340 -0.016 0.000 0.249 213 Q C 0.579 176.567 176.000 -0.020 0.000 0.948 213 Q CA -0.071 55.723 55.803 -0.016 0.000 0.895 213 Q CB 1.521 30.252 28.738 -0.012 0.000 1.249 213 Q HN 0.318 nan 8.270 nan 0.000 0.458 214 S N 0.114 115.815 115.700 0.002 0.000 2.562 214 S HA 0.150 4.611 4.470 -0.016 0.000 0.281 214 S C 0.407 175.011 174.600 0.007 0.000 1.333 214 S CA -0.451 57.748 58.200 -0.002 0.000 1.052 214 S CB 0.419 63.627 63.200 0.013 0.000 0.884 214 S HN 0.533 nan 8.310 nan 0.000 0.506 215 V N 1.843 121.746 119.914 -0.018 0.000 3.252 215 V HA 0.482 4.593 4.120 -0.016 0.000 0.320 215 V C 0.385 176.461 176.094 -0.030 0.000 1.459 215 V CA -0.630 61.672 62.300 0.003 0.000 1.095 215 V CB -0.818 30.991 31.823 -0.024 0.000 0.997 215 V HN 0.800 nan 8.190 nan 0.000 0.469 216 K N 0.692 121.027 120.400 -0.110 0.000 2.485 216 K HA 0.119 4.430 4.320 -0.016 0.000 0.277 216 K C 0.221 176.659 176.600 -0.269 0.000 0.990 216 K CA 0.575 56.657 56.287 -0.341 0.000 0.994 216 K CB 0.016 32.162 32.500 -0.589 0.000 0.906 216 K HN 0.419 nan 8.250 nan 0.000 0.488 217 Y N 0.069 120.388 120.300 0.033 0.000 4.936 217 Y HA -0.296 4.242 4.550 -0.019 0.000 0.260 217 Y C 0.590 176.508 175.900 0.031 0.000 0.928 217 Y CA 0.722 58.840 58.100 0.030 0.000 1.869 217 Y CB -1.933 36.544 38.460 0.027 0.000 1.344 217 Y HN 0.561 nan 8.280 nan 0.000 0.521 218 L N -0.452 120.837 121.223 0.110 0.000 2.500 218 L HA 0.318 4.648 4.340 -0.016 0.000 0.219 218 L C 0.991 177.891 176.870 0.051 0.000 1.057 218 L CA 0.787 55.678 54.840 0.085 0.000 0.854 218 L CB 0.436 42.549 42.059 0.089 0.000 1.078 218 L HN 0.269 nan 8.230 nan 0.000 0.480 219 I N -4.128 116.462 120.570 0.033 0.000 2.969 219 I HA 0.554 4.714 4.170 -0.016 0.000 0.307 219 I C -2.784 173.344 176.117 0.018 0.000 1.149 219 I CA -2.531 58.788 61.300 0.031 0.000 1.008 219 I CB 1.928 39.949 38.000 0.035 0.000 1.232 219 I HN -0.277 nan 8.210 nan 0.000 0.435 220 P HA 0.101 nan 4.420 nan 0.000 0.266 220 P C -0.335 176.965 177.300 -0.000 0.000 1.195 220 P CA 0.105 63.213 63.100 0.014 0.000 0.768 220 P CB 0.524 32.231 31.700 0.010 0.000 0.838 221 D N 2.365 122.757 120.400 -0.014 0.000 2.116 221 D HA -0.210 4.421 4.640 -0.016 0.000 0.193 221 D C 1.933 178.240 176.300 0.012 0.000 0.998 221 D CA 2.078 56.063 54.000 -0.025 0.000 0.836 221 D CB -0.654 40.131 40.800 -0.024 0.000 0.951 221 D HN 0.382 nan 8.370 nan 0.000 0.449 222 A N 0.527 123.362 122.820 0.024 0.000 1.940 222 A HA -0.153 4.158 4.320 -0.016 0.000 0.219 222 A C 2.548 180.182 177.584 0.083 0.000 1.176 222 A CA 1.344 53.411 52.037 0.050 0.000 0.631 222 A CB -0.668 18.353 19.000 0.035 0.000 0.814 222 A HN 0.174 nan 8.150 nan 0.000 0.446 223 V N 0.089 120.037 119.914 0.057 0.000 2.358 223 V HA -0.243 3.867 4.120 -0.016 0.000 0.246 223 V C 2.386 178.557 176.094 0.128 0.000 1.047 223 V CA 1.862 64.211 62.300 0.082 0.000 1.035 223 V CB -0.664 31.189 31.823 0.051 0.000 0.658 223 V HN 0.575 nan 8.190 nan 0.000 0.452 224 I N 0.095 120.711 120.570 0.076 0.000 2.226 224 I HA -0.245 3.916 4.170 -0.016 0.000 0.245 224 I C 2.559 178.722 176.117 0.077 0.000 1.100 224 I CA 1.885 63.223 61.300 0.063 0.000 1.374 224 I CB -0.660 37.342 38.000 0.003 0.000 1.057 224 I HN 0.314 nan 8.210 nan 0.000 0.413 225 T N -0.125 114.474 114.554 0.076 0.000 2.708 225 T HA -0.261 4.080 4.350 -0.016 0.000 0.266 225 T C 1.790 176.555 174.700 0.108 0.000 1.037 225 T CA 1.552 63.693 62.100 0.068 0.000 1.146 225 T CB -0.499 68.406 68.868 0.062 0.000 0.865 225 T HN 0.336 nan 8.240 nan 0.000 0.435 226 Y N 1.505 121.844 120.300 0.064 0.000 2.165 226 Y HA -0.134 4.407 4.550 -0.016 0.000 0.286 226 Y C 2.080 178.057 175.900 0.128 0.000 1.155 226 Y CA 0.996 59.178 58.100 0.136 0.000 1.164 226 Y CB -0.465 38.042 38.460 0.079 0.000 0.978 226 Y HN 0.168 nan 8.280 nan 0.000 0.513 227 I N 0.171 120.888 120.570 0.245 0.000 2.163 227 I HA -0.362 3.799 4.170 -0.016 0.000 0.243 227 I C 2.555 178.671 176.117 -0.002 0.000 1.085 227 I CA 1.945 63.317 61.300 0.119 0.000 1.347 227 I CB -0.418 37.688 38.000 0.176 0.000 1.044 227 I HN 0.198 nan 8.210 nan 0.000 0.408 228 K N 0.909 121.309 120.400 0.000 0.000 2.001 228 K HA -0.217 4.094 4.320 -0.016 0.000 0.208 228 K C 1.778 178.310 176.600 -0.113 0.000 1.048 228 K CA 1.928 58.189 56.287 -0.043 0.000 0.932 228 K CB -0.059 32.423 32.500 -0.029 0.000 0.715 228 K HN 0.156 nan 8.250 nan 0.000 0.437 229 D N 0.161 120.467 120.400 -0.157 0.000 2.133 229 D HA -0.181 4.450 4.640 -0.016 0.000 0.195 229 D C 1.318 177.313 176.300 -0.507 0.000 0.997 229 D CA 1.255 55.061 54.000 -0.323 0.000 0.840 229 D CB -0.191 40.370 40.800 -0.397 0.000 0.947 229 D HN 0.452 nan 8.370 nan 0.000 0.452 230 H N -0.940 117.916 119.070 -0.357 0.000 2.517 230 H HA 0.295 4.841 4.556 -0.016 0.000 0.282 230 H C 1.086 176.245 175.328 -0.281 0.000 1.023 230 H CA 0.459 56.291 56.048 -0.360 0.000 1.169 230 H CB 0.491 29.886 29.762 -0.612 0.000 1.454 230 H HN 0.111 nan 8.280 nan 0.000 0.556 231 G N 1.879 110.591 108.800 -0.147 0.000 2.305 231 G HA2 -0.286 3.664 3.960 -0.016 0.000 0.287 231 G HA3 -0.286 3.664 3.960 -0.016 0.000 0.287 231 G C 0.241 175.047 174.900 -0.156 0.000 1.036 231 G CA 0.107 45.136 45.100 -0.118 0.000 0.887 231 G HN 0.301 nan 8.290 nan 0.000 0.505 232 L N -1.280 119.806 121.223 -0.229 0.000 2.418 232 L HA 0.423 4.754 4.340 -0.016 0.000 0.265 232 L C 1.296 177.994 176.870 -0.288 0.000 1.143 232 L CA -0.961 53.623 54.840 -0.427 0.000 0.809 232 L CB 0.389 42.039 42.059 -0.682 0.000 1.124 232 L HN 0.320 nan 8.230 nan 0.000 0.456 233 Y N -0.694 119.588 120.300 -0.031 0.000 3.689 233 Y HA -0.245 4.299 4.550 -0.011 0.000 0.221 233 Y C 0.471 176.353 175.900 -0.030 0.000 1.247 233 Y CA 0.828 58.912 58.100 -0.026 0.000 1.671 233 Y CB -2.354 36.090 38.460 -0.027 0.000 1.521 233 Y HN 0.755 nan 8.280 nan 0.000 0.632 234 T N 0.000 114.584 114.554 0.050 0.000 3.816 234 T HA 0.000 4.341 4.350 -0.016 0.000 0.228 234 T CA 0.000 62.116 62.100 0.027 0.000 1.349 234 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 234 T HN 0.000 nan 8.240 nan 0.000 0.658