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 1ons_1_A DATA FIRST_RESID 4 DATA SEQUENCE TSKNPQVDIA EDNAFFPSEY SLSQYTSPVS DLDGVDYPKP YRGKHKILVI DATA SEQUENCE AADERYLPTD NGKLFSTGNH PIETLLPLYH LHAAGFEFEV ATISGLMTKF DATA SEQUENCE EYWAMPHKDE KVMPFFEQHK SLFRNPKKLA DVVASLNADS EYAAIFVPGG DATA SEQUENCE HGALIGLPES QDVAAALQWA IKNDRFVISL CHGPAAFLAL RHGDNPLNGY DATA SEQUENCE SICAFPDAAD KQTPEIGYMP GHLTWYFGEE LKKMGMNIIN DDITGRVHKD DATA SEQUENCE RKLLTGDSPF AANALGKLAA QEMLAAYA 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.768 174.700 0.114 0.000 1.109 4 T CA 0.000 62.167 62.100 0.112 0.000 1.349 4 T CB 0.000 68.966 68.868 0.164 0.000 0.612 5 S N 3.137 118.887 115.700 0.084 0.000 2.568 5 S HA 0.319 4.795 4.470 0.009 0.000 0.282 5 S C 1.023 175.673 174.600 0.083 0.000 1.338 5 S CA -0.062 58.173 58.200 0.058 0.000 1.045 5 S CB 0.466 63.694 63.200 0.046 0.000 0.873 5 S HN 0.714 nan 8.310 nan 0.000 0.516 6 K N 2.260 122.673 120.400 0.023 0.000 2.397 6 K HA 0.178 4.504 4.320 0.009 0.000 0.202 6 K C -0.274 176.331 176.600 0.007 0.000 1.022 6 K CA -0.210 56.091 56.287 0.023 0.000 1.141 6 K CB 0.095 32.544 32.500 -0.085 0.000 0.857 6 K HN 0.504 nan 8.250 nan 0.000 0.514 7 N N 2.968 121.671 118.700 0.005 0.000 2.499 7 N HA 0.154 4.899 4.740 0.009 0.000 0.281 7 N C -2.530 172.973 175.510 -0.012 0.000 1.098 7 N CA -1.389 51.647 53.050 -0.023 0.000 0.979 7 N CB 0.834 39.316 38.487 -0.009 0.000 1.121 7 N HN 0.011 nan 8.380 nan 0.000 0.466 8 P HA 0.010 nan 4.420 nan 0.000 0.269 8 P C -0.617 176.774 177.300 0.152 0.000 1.215 8 P CA 0.128 63.208 63.100 -0.034 0.000 0.780 8 P CB 0.946 32.496 31.700 -0.249 0.000 0.898 9 Q N 0.251 120.196 119.800 0.243 0.000 2.235 9 Q HA 0.407 4.752 4.340 0.009 0.000 0.256 9 Q C -0.453 175.721 176.000 0.292 0.000 0.951 9 Q CA -1.208 54.767 55.803 0.286 0.000 0.890 9 Q CB 1.544 30.441 28.738 0.266 0.000 1.279 9 Q HN 0.208 nan 8.270 nan 0.000 0.444 10 V N 1.765 121.766 119.914 0.146 0.000 2.614 10 V HA 0.013 4.139 4.120 0.009 0.000 0.291 10 V C -0.079 175.869 176.094 -0.245 0.000 1.049 10 V CA 0.012 62.202 62.300 -0.184 0.000 1.038 10 V CB 0.978 32.722 31.823 -0.132 0.000 0.980 10 V HN 0.693 nan 8.190 nan 0.000 0.481 11 D N 4.241 124.294 120.400 -0.578 0.000 2.477 11 D HA 0.248 4.894 4.640 0.009 0.000 0.239 11 D C 1.079 177.199 176.300 -0.300 0.000 1.102 11 D CA -0.575 53.065 54.000 -0.600 0.000 0.901 11 D CB 0.857 41.066 40.800 -0.985 0.000 1.026 11 D HN 0.527 nan 8.370 nan 0.000 0.515 12 I N 0.502 120.994 120.570 -0.129 0.000 2.850 12 I HA -0.074 4.101 4.170 0.009 0.000 0.266 12 I C 1.688 177.748 176.117 -0.094 0.000 1.257 12 I CA 0.611 61.845 61.300 -0.110 0.000 1.465 12 I CB -0.208 37.766 38.000 -0.043 0.000 1.091 12 I HN 0.211 nan 8.210 nan 0.000 0.467 13 A N 0.648 123.434 122.820 -0.057 0.000 2.015 13 A HA -0.073 4.252 4.320 0.009 0.000 0.219 13 A C 1.205 178.705 177.584 -0.141 0.000 1.163 13 A CA 1.221 53.237 52.037 -0.034 0.000 0.646 13 A CB -0.306 18.741 19.000 0.079 0.000 0.806 13 A HN 0.598 nan 8.150 nan 0.000 0.448 14 E N -0.476 119.563 120.200 -0.270 0.000 2.320 14 E HA 0.439 4.794 4.350 0.009 0.000 0.264 14 E C -1.456 174.934 176.600 -0.351 0.000 0.923 14 E CA -0.946 55.195 56.400 -0.432 0.000 0.796 14 E CB 1.193 30.308 29.700 -0.975 0.000 1.262 14 E HN 0.114 nan 8.360 nan 0.000 0.428 15 D N 1.744 121.962 120.400 -0.303 0.000 2.339 15 D HA 0.129 4.774 4.640 0.009 0.000 0.256 15 D C -0.470 175.700 176.300 -0.217 0.000 1.214 15 D CA 0.419 54.290 54.000 -0.216 0.000 0.877 15 D CB 0.013 40.723 40.800 -0.150 0.000 1.111 15 D HN 0.560 nan 8.370 nan 0.000 0.478 16 N N 2.152 120.715 118.700 -0.228 0.000 2.725 16 N HA -0.226 4.519 4.740 0.009 0.000 0.251 16 N C -1.700 173.674 175.510 -0.227 0.000 1.031 16 N CA 0.996 53.936 53.050 -0.184 0.000 0.720 16 N CB -0.904 37.587 38.487 0.005 0.000 0.930 16 N HN 0.465 nan 8.380 nan 0.000 0.543 17 A N 0.427 122.929 122.820 -0.529 0.000 2.355 17 A HA 0.816 5.142 4.320 0.009 0.000 0.324 17 A C -0.717 176.429 177.584 -0.731 0.000 1.117 17 A CA -0.404 51.416 52.037 -0.361 0.000 0.785 17 A CB 0.843 19.663 19.000 -0.299 0.000 1.254 17 A HN 0.194 nan 8.150 nan 0.000 0.453 18 F N -0.054 119.820 119.950 -0.127 0.000 2.588 18 F HA 0.640 5.173 4.527 0.009 0.000 0.310 18 F C -0.378 175.313 175.800 -0.182 0.000 1.082 18 F CA -0.679 57.203 58.000 -0.198 0.000 0.929 18 F CB 1.636 40.585 39.000 -0.084 0.000 1.254 18 F HN 0.538 nan 8.300 nan 0.000 0.455 19 F N 2.216 122.241 119.950 0.125 0.000 2.380 19 F HA 0.526 5.058 4.527 0.009 0.000 0.319 19 F C -1.896 173.757 175.800 -0.244 0.000 1.113 19 F CA -2.021 55.882 58.000 -0.163 0.000 1.056 19 F CB 0.581 39.438 39.000 -0.239 0.000 1.289 19 F HN 0.162 nan 8.300 nan 0.000 0.515 20 P HA 0.045 nan 4.420 nan 0.000 0.272 20 P C -0.718 176.478 177.300 -0.172 0.000 1.230 20 P CA -0.351 62.491 63.100 -0.429 0.000 0.788 20 P CB 0.841 31.987 31.700 -0.925 0.000 0.949 21 S N 0.695 116.364 115.700 -0.051 0.000 2.580 21 S HA 0.001 4.477 4.470 0.009 0.000 0.266 21 S C 1.249 175.893 174.600 0.073 0.000 1.354 21 S CA -0.181 58.045 58.200 0.044 0.000 1.008 21 S CB 0.086 63.342 63.200 0.093 0.000 0.898 21 S HN 0.457 nan 8.310 nan 0.000 0.555 22 E N 0.178 120.434 120.200 0.094 0.000 2.058 22 E HA -0.196 4.160 4.350 0.009 0.000 0.194 22 E C 1.706 178.380 176.600 0.124 0.000 0.997 22 E CA 1.662 58.117 56.400 0.092 0.000 0.801 22 E CB -0.381 29.372 29.700 0.089 0.000 0.746 22 E HN 0.828 nan 8.360 nan 0.000 0.450 23 Y N 1.895 122.225 120.300 0.049 0.000 2.081 23 Y HA -0.308 4.247 4.550 0.009 0.000 0.280 23 Y C 2.534 178.491 175.900 0.096 0.000 1.163 23 Y CA 2.022 60.155 58.100 0.054 0.000 1.135 23 Y CB -0.263 38.227 38.460 0.050 0.000 0.970 23 Y HN -0.094 nan 8.280 nan 0.000 0.498 24 S N 0.875 116.693 115.700 0.197 0.000 2.365 24 S HA -0.255 4.221 4.470 0.009 0.000 0.225 24 S C 1.994 176.744 174.600 0.251 0.000 1.039 24 S CA 1.883 60.271 58.200 0.313 0.000 1.033 24 S CB -0.734 62.730 63.200 0.439 0.000 0.887 24 S HN 0.492 nan 8.310 nan 0.000 0.447 25 L N 1.600 122.909 121.223 0.144 0.000 2.093 25 L HA -0.107 4.238 4.340 0.009 0.000 0.208 25 L C 2.772 179.683 176.870 0.069 0.000 1.085 25 L CA 1.438 56.364 54.840 0.144 0.000 0.755 25 L CB -0.828 41.286 42.059 0.091 0.000 0.904 25 L HN 0.454 nan 8.230 nan 0.000 0.435 26 S N -1.085 114.600 115.700 -0.026 0.000 2.402 26 S HA -0.160 4.315 4.470 0.009 0.000 0.229 26 S C 1.839 176.339 174.600 -0.166 0.000 1.021 26 S CA 0.656 58.814 58.200 -0.069 0.000 0.974 26 S CB -0.139 63.020 63.200 -0.069 0.000 0.800 26 S HN 0.412 nan 8.310 nan 0.000 0.484 27 Q N -0.515 119.070 119.800 -0.358 0.000 2.402 27 Q HA 0.214 4.560 4.340 0.009 0.000 0.206 27 Q C 0.362 176.011 176.000 -0.585 0.000 0.919 27 Q CA 0.724 56.173 55.803 -0.591 0.000 0.923 27 Q CB -0.063 28.041 28.738 -1.057 0.000 1.048 27 Q HN 0.809 nan 8.270 nan 0.000 0.515 28 Y N -0.207 120.168 120.300 0.126 0.000 2.527 28 Y HA 0.189 4.745 4.550 0.010 0.000 0.247 28 Y C 0.836 176.830 175.900 0.156 0.000 1.138 28 Y CA -0.289 57.937 58.100 0.210 0.000 1.228 28 Y CB 0.773 39.414 38.460 0.302 0.000 1.252 28 Y HN -0.076 nan 8.280 nan 0.000 0.531 29 T N -3.179 111.509 114.554 0.224 0.000 2.864 29 T HA 0.782 5.138 4.350 0.009 0.000 0.289 29 T C -0.545 174.207 174.700 0.086 0.000 1.082 29 T CA -0.941 61.263 62.100 0.173 0.000 1.009 29 T CB 2.314 71.318 68.868 0.228 0.000 1.234 29 T HN -0.103 nan 8.240 nan 0.000 0.526 30 S N 0.480 116.212 115.700 0.054 0.000 2.556 30 S HA 0.499 4.974 4.470 0.009 0.000 0.280 30 S C -2.399 172.181 174.600 -0.032 0.000 1.141 30 S CA -1.052 57.156 58.200 0.014 0.000 0.883 30 S CB 1.873 65.072 63.200 -0.002 0.000 1.103 30 S HN 0.637 nan 8.310 nan 0.000 0.453 31 P HA 0.050 nan 4.420 nan 0.000 0.228 31 P C -0.021 177.128 177.300 -0.252 0.000 1.151 31 P CA 0.633 63.552 63.100 -0.302 0.000 0.770 31 P CB 0.016 31.485 31.700 -0.384 0.000 0.786 32 V N -0.194 119.636 119.914 -0.140 0.000 2.760 32 V HA 0.281 4.406 4.120 0.009 0.000 0.309 32 V C 0.518 176.563 176.094 -0.081 0.000 1.077 32 V CA -0.747 61.486 62.300 -0.112 0.000 0.910 32 V CB 2.022 33.790 31.823 -0.093 0.000 1.008 32 V HN 0.096 nan 8.190 nan 0.000 0.424 33 S N 1.241 116.889 115.700 -0.087 0.000 2.686 33 S HA 0.374 4.849 4.470 0.009 0.000 0.270 33 S C 0.202 174.766 174.600 -0.060 0.000 1.194 33 S CA -0.098 58.058 58.200 -0.074 0.000 0.990 33 S CB 1.213 64.358 63.200 -0.093 0.000 1.029 33 S HN 0.883 nan 8.310 nan 0.000 0.560 34 D N 0.263 120.640 120.400 -0.040 0.000 2.587 34 D HA 0.123 4.769 4.640 0.009 0.000 0.233 34 D C 0.442 176.729 176.300 -0.021 0.000 1.213 34 D CA -0.583 53.407 54.000 -0.017 0.000 0.827 34 D CB -0.410 40.402 40.800 0.021 0.000 1.006 34 D HN 0.379 nan 8.370 nan 0.000 0.490 35 L N 2.156 123.337 121.223 -0.071 0.000 2.499 35 L HA 0.319 4.664 4.340 0.009 0.000 0.273 35 L C -0.507 176.311 176.870 -0.087 0.000 1.195 35 L CA 1.078 55.855 54.840 -0.104 0.000 0.882 35 L CB -0.021 41.867 42.059 -0.286 0.000 1.133 35 L HN 0.368 nan 8.230 nan 0.000 0.483 36 D N 2.433 122.828 120.400 -0.008 0.000 2.769 36 D HA 0.307 4.953 4.640 0.009 0.000 0.309 36 D C 0.231 176.583 176.300 0.085 0.000 1.315 36 D CA 0.187 54.185 54.000 -0.003 0.000 0.780 36 D CB 0.572 41.374 40.800 0.003 0.000 1.312 36 D HN 0.717 nan 8.370 nan 0.000 0.437 37 G N -0.912 107.911 108.800 0.038 0.000 2.249 37 G HA2 -0.163 3.802 3.960 0.009 0.000 0.273 37 G HA3 -0.163 3.802 3.960 0.009 0.000 0.273 37 G C 0.317 175.228 174.900 0.019 0.000 1.036 37 G CA 0.333 45.457 45.100 0.041 0.000 0.824 37 G HN 0.976 nan 8.290 nan 0.000 0.504 38 V N 0.691 120.570 119.914 -0.058 0.000 2.052 38 V HA 0.328 4.453 4.120 0.009 0.000 0.281 38 V C 0.376 176.309 176.094 -0.268 0.000 1.668 38 V CA 0.415 62.648 62.300 -0.111 0.000 1.621 38 V CB 0.545 32.370 31.823 0.004 0.000 1.488 38 V HN 0.452 nan 8.190 nan 0.000 0.513 39 D N 1.755 121.779 120.400 -0.626 0.000 2.453 39 D HA 0.436 5.081 4.640 0.009 0.000 0.238 39 D C -1.084 174.772 176.300 -0.739 0.000 1.088 39 D CA -0.357 53.356 54.000 -0.479 0.000 0.854 39 D CB 0.739 41.385 40.800 -0.256 0.000 1.076 39 D HN 0.349 nan 8.370 nan 0.000 0.533 40 Y N 4.325 124.665 120.300 0.067 0.000 2.628 40 Y HA 0.275 4.831 4.550 0.009 0.000 0.354 40 Y C -1.560 174.370 175.900 0.049 0.000 1.061 40 Y CA -1.602 56.539 58.100 0.067 0.000 1.251 40 Y CB 1.509 40.020 38.460 0.085 0.000 1.098 40 Y HN 0.336 nan 8.280 nan 0.000 0.626 41 P HA -0.090 nan 4.420 nan 0.000 0.223 41 P C -0.379 176.971 177.300 0.083 0.000 1.151 41 P CA 0.947 64.095 63.100 0.080 0.000 0.787 41 P CB 0.571 32.300 31.700 0.049 0.000 0.788 42 K N 1.651 122.116 120.400 0.109 0.000 2.562 42 K HA 0.330 4.656 4.320 0.009 0.000 0.206 42 K C -2.361 174.298 176.600 0.098 0.000 1.033 42 K CA -1.596 54.741 56.287 0.084 0.000 1.029 42 K CB 1.189 33.735 32.500 0.078 0.000 1.393 42 K HN 0.178 nan 8.250 nan 0.000 0.539 43 P HA -0.043 nan 4.420 nan 0.000 0.274 43 P C -0.632 176.662 177.300 -0.010 0.000 1.231 43 P CA -0.445 62.679 63.100 0.039 0.000 0.790 43 P CB 0.569 32.273 31.700 0.006 0.000 0.951 44 Y N 3.277 123.449 120.300 -0.215 0.000 2.712 44 Y HA -0.035 4.520 4.550 0.010 0.000 0.333 44 Y C 1.383 177.097 175.900 -0.311 0.000 1.225 44 Y CA 0.162 58.057 58.100 -0.341 0.000 1.499 44 Y CB 0.528 38.463 38.460 -0.875 0.000 1.288 44 Y HN 0.436 nan 8.280 nan 0.000 0.575 45 R N 3.714 123.748 120.500 -0.776 0.000 2.662 45 R HA 0.460 4.806 4.340 0.009 0.000 0.396 45 R C 0.247 176.045 176.300 -0.837 0.000 1.096 45 R CA 0.030 55.732 56.100 -0.664 0.000 1.081 45 R CB -0.072 30.036 30.300 -0.320 0.000 1.382 45 R HN 0.745 nan 8.270 nan 0.000 0.580 46 G N 0.961 108.737 108.800 -1.706 0.000 2.702 46 G HA2 0.229 4.195 3.960 0.009 0.000 0.254 46 G HA3 0.229 4.195 3.960 0.009 0.000 0.254 46 G C -0.036 174.580 174.900 -0.474 0.000 1.380 46 G CA -0.739 43.801 45.100 -0.933 0.000 1.042 46 G HN 0.115 nan 8.290 nan 0.000 0.557 47 K N -0.974 119.405 120.400 -0.035 0.000 2.367 47 K HA 0.129 4.454 4.320 0.009 0.000 0.195 47 K C 0.269 177.035 176.600 0.277 0.000 1.060 47 K CA -0.102 56.240 56.287 0.093 0.000 1.022 47 K CB 0.253 32.809 32.500 0.093 0.000 0.894 47 K HN 0.508 nan 8.250 nan 0.000 0.540 48 H N 1.825 121.044 119.070 0.249 0.000 3.001 48 H HA 0.035 4.596 4.556 0.009 0.000 0.334 48 H C -0.194 175.255 175.328 0.201 0.000 1.034 48 H CA 0.437 56.595 56.048 0.183 0.000 1.420 48 H CB 0.576 30.439 29.762 0.167 0.000 1.405 48 H HN -0.054 nan 8.280 nan 0.000 0.593 49 K N 2.102 122.642 120.400 0.234 0.000 2.306 49 K HA 0.364 4.689 4.320 0.009 0.000 0.236 49 K C -0.800 176.033 176.600 0.387 0.000 1.013 49 K CA -0.997 55.462 56.287 0.288 0.000 0.857 49 K CB 1.614 34.220 32.500 0.177 0.000 1.214 49 K HN 0.263 nan 8.250 nan 0.000 0.449 50 I N 1.994 122.801 120.570 0.395 0.000 2.342 50 I HA 0.155 4.331 4.170 0.009 0.000 0.291 50 I C -0.773 175.597 176.117 0.420 0.000 1.010 50 I CA -0.338 61.173 61.300 0.353 0.000 1.308 50 I CB 0.928 39.076 38.000 0.248 0.000 1.400 50 I HN 0.313 nan 8.210 nan 0.000 0.488 51 L N 8.578 130.002 121.223 0.336 0.000 2.257 51 L HA 0.501 4.846 4.340 0.009 0.000 0.290 51 L C -0.607 176.362 176.870 0.164 0.000 1.044 51 L CA -0.119 54.801 54.840 0.133 0.000 0.810 51 L CB 0.879 42.741 42.059 -0.328 0.000 1.193 51 L HN 0.322 nan 8.230 nan 0.000 0.425 52 V N 6.859 126.888 119.914 0.190 0.000 2.407 52 V HA 0.381 4.507 4.120 0.009 0.000 0.278 52 V C 0.315 176.436 176.094 0.045 0.000 1.037 52 V CA -0.414 61.983 62.300 0.162 0.000 0.900 52 V CB 1.353 33.312 31.823 0.227 0.000 0.983 52 V HN 0.568 nan 8.190 nan 0.000 0.459 53 I N 4.741 125.298 120.570 -0.023 0.000 2.337 53 I HA 0.582 4.757 4.170 0.009 0.000 0.285 53 I C 0.599 176.657 176.117 -0.098 0.000 1.041 53 I CA -0.049 61.222 61.300 -0.049 0.000 1.199 53 I CB 1.136 39.113 38.000 -0.039 0.000 1.370 53 I HN 0.740 nan 8.210 nan 0.000 0.470 54 A N 5.020 127.794 122.820 -0.077 0.000 2.248 54 A HA 0.889 5.215 4.320 0.009 0.000 0.316 54 A C 0.012 177.510 177.584 -0.144 0.000 1.101 54 A CA -0.567 51.392 52.037 -0.130 0.000 0.875 54 A CB 0.912 19.856 19.000 -0.094 0.000 1.207 54 A HN 0.689 nan 8.150 nan 0.000 0.504 55 A N 0.169 122.865 122.820 -0.207 0.000 2.328 55 A HA 0.503 4.829 4.320 0.009 0.000 0.284 55 A C 0.046 177.527 177.584 -0.171 0.000 1.160 55 A CA 0.012 51.938 52.037 -0.186 0.000 0.818 55 A CB 0.060 18.924 19.000 -0.227 0.000 1.087 55 A HN 0.751 nan 8.150 nan 0.000 0.504 56 D N 0.910 121.244 120.400 -0.110 0.000 2.369 56 D HA 0.157 4.802 4.640 0.009 0.000 0.211 56 D C 0.139 176.398 176.300 -0.069 0.000 1.077 56 D CA 0.142 54.094 54.000 -0.079 0.000 0.842 56 D CB 0.383 41.157 40.800 -0.043 0.000 0.947 56 D HN 0.452 nan 8.370 nan 0.000 0.509 57 E N 0.371 120.518 120.200 -0.089 0.000 2.248 57 E HA 0.353 4.709 4.350 0.009 0.000 0.267 57 E C 0.454 176.961 176.600 -0.155 0.000 0.877 57 E CA -0.744 55.613 56.400 -0.072 0.000 0.759 57 E CB 2.100 31.785 29.700 -0.025 0.000 1.182 57 E HN -0.058 nan 8.360 nan 0.000 0.418 58 R N 3.162 123.528 120.500 -0.224 0.000 2.175 58 R HA 0.146 4.492 4.340 0.009 0.000 0.202 58 R C -0.294 175.640 176.300 -0.608 0.000 1.018 58 R CA 0.335 56.151 56.100 -0.472 0.000 1.029 58 R CB 0.162 30.076 30.300 -0.643 0.000 0.959 58 R HN 0.455 nan 8.270 nan 0.000 0.480 59 Y N 1.172 121.430 120.300 -0.071 0.000 2.350 59 Y HA 0.328 4.883 4.550 0.009 0.000 0.340 59 Y C -0.476 175.411 175.900 -0.021 0.000 1.006 59 Y CA -1.044 57.021 58.100 -0.059 0.000 1.166 59 Y CB 1.434 39.868 38.460 -0.043 0.000 1.168 59 Y HN -0.006 nan 8.280 nan 0.000 0.502 60 L N 7.710 129.004 121.223 0.119 0.000 2.298 60 L HA 0.627 4.973 4.340 0.009 0.000 0.284 60 L C -2.664 174.305 176.870 0.167 0.000 1.013 60 L CA -2.615 52.304 54.840 0.131 0.000 0.824 60 L CB 1.237 43.369 42.059 0.123 0.000 1.221 60 L HN 0.308 nan 8.230 nan 0.000 0.418 61 P HA 0.213 nan 4.420 nan 0.000 0.276 61 P C -0.776 176.589 177.300 0.108 0.000 1.230 61 P CA -0.197 62.976 63.100 0.122 0.000 0.776 61 P CB 0.781 32.543 31.700 0.104 0.000 0.888 62 T N -1.419 113.190 114.554 0.091 0.000 2.923 62 T HA 0.186 4.541 4.350 0.009 0.000 0.281 62 T C 1.285 176.027 174.700 0.070 0.000 0.995 62 T CA -0.553 61.582 62.100 0.059 0.000 0.985 62 T CB 0.558 69.437 68.868 0.018 0.000 1.114 62 T HN 0.428 nan 8.240 nan 0.000 0.548 63 D N 0.580 121.027 120.400 0.079 0.000 2.309 63 D HA -0.172 4.473 4.640 0.009 0.000 0.212 63 D C 0.882 177.226 176.300 0.073 0.000 0.968 63 D CA 1.131 55.185 54.000 0.090 0.000 0.882 63 D CB -0.520 40.353 40.800 0.121 0.000 0.918 63 D HN 0.679 nan 8.370 nan 0.000 0.503 64 N N -1.059 117.678 118.700 0.061 0.000 2.251 64 N HA 0.215 4.960 4.740 0.009 0.000 0.217 64 N C 1.485 177.022 175.510 0.045 0.000 1.124 64 N CA 0.321 53.398 53.050 0.046 0.000 0.843 64 N CB 0.444 38.948 38.487 0.029 0.000 1.024 64 N HN 0.240 nan 8.380 nan 0.000 0.501 65 G N -0.239 108.593 108.800 0.054 0.000 2.253 65 G HA2 -0.346 3.620 3.960 0.009 0.000 0.251 65 G HA3 -0.346 3.620 3.960 0.009 0.000 0.251 65 G C -0.019 174.923 174.900 0.070 0.000 0.998 65 G CA 0.321 45.454 45.100 0.055 0.000 0.621 65 G HN 0.481 nan 8.290 nan 0.000 0.524 66 K N 0.146 120.597 120.400 0.085 0.000 2.219 66 K HA 0.621 4.946 4.320 0.009 0.000 0.258 66 K C 0.344 177.035 176.600 0.153 0.000 1.008 66 K CA -0.244 56.130 56.287 0.145 0.000 0.928 66 K CB 0.813 33.402 32.500 0.148 0.000 0.983 66 K HN 0.228 nan 8.250 nan 0.000 0.484 67 L N 2.655 123.995 121.223 0.195 0.000 2.317 67 L HA 0.407 4.753 4.340 0.009 0.000 0.281 67 L C -0.406 176.654 176.870 0.317 0.000 1.024 67 L CA -0.760 54.205 54.840 0.207 0.000 0.810 67 L CB 0.818 42.958 42.059 0.134 0.000 1.240 67 L HN 0.552 nan 8.230 nan 0.000 0.427 68 F N 2.186 122.192 119.950 0.095 0.000 2.411 68 F HA 0.236 4.768 4.527 0.009 0.000 0.355 68 F C 0.684 176.521 175.800 0.062 0.000 1.117 68 F CA -0.492 57.525 58.000 0.027 0.000 1.139 68 F CB 1.361 40.308 39.000 -0.089 0.000 1.120 68 F HN 0.434 nan 8.300 nan 0.000 0.493 69 S N 5.611 121.275 115.700 -0.060 0.000 2.494 69 S HA 0.189 4.664 4.470 0.009 0.000 0.312 69 S C 0.064 174.356 174.600 -0.513 0.000 1.121 69 S CA -0.125 57.913 58.200 -0.271 0.000 1.068 69 S CB 0.097 63.214 63.200 -0.138 0.000 1.141 69 S HN 0.940 nan 8.310 nan 0.000 0.527 70 T N 3.429 117.545 114.554 -0.730 0.000 2.548 70 T HA 0.909 5.265 4.350 0.009 0.000 0.214 70 T C 0.565 175.000 174.700 -0.441 0.000 0.873 70 T CA 0.532 62.240 62.100 -0.652 0.000 1.180 70 T CB 0.718 69.055 68.868 -0.885 0.000 1.960 70 T HN 1.152 nan 8.240 nan 0.000 0.505 71 G N 0.491 109.068 108.800 -0.372 0.000 2.278 71 G HA2 0.066 4.031 3.960 0.009 0.000 0.265 71 G HA3 0.066 4.031 3.960 0.009 0.000 0.265 71 G C -1.304 173.398 174.900 -0.331 0.000 1.329 71 G CA -0.658 44.227 45.100 -0.358 0.000 1.017 71 G HN 0.885 nan 8.290 nan 0.000 0.472 72 N N 0.467 118.934 118.700 -0.389 0.000 2.529 72 N HA 0.357 5.103 4.740 0.009 0.000 0.278 72 N C -0.285 175.100 175.510 -0.207 0.000 1.146 72 N CA -0.517 52.349 53.050 -0.308 0.000 0.980 72 N CB 0.529 38.748 38.487 -0.445 0.000 1.124 72 N HN 0.533 nan 8.380 nan 0.000 0.458 73 H N 4.462 123.413 119.070 -0.199 0.000 2.819 73 H HA 0.068 4.629 4.556 0.009 0.000 0.303 73 H C -1.604 173.640 175.328 -0.140 0.000 1.058 73 H CA -1.769 54.156 56.048 -0.204 0.000 1.471 73 H CB 1.244 30.932 29.762 -0.123 0.000 1.480 73 H HN 0.562 nan 8.280 nan 0.000 0.517 74 P HA -0.189 nan 4.420 nan 0.000 0.215 74 P C 1.704 178.940 177.300 -0.107 0.000 1.153 74 P CA 0.798 63.685 63.100 -0.356 0.000 0.853 74 P CB 0.630 31.913 31.700 -0.696 0.000 0.788 75 I N 0.676 121.309 120.570 0.105 0.000 2.202 75 I HA -0.164 4.012 4.170 0.009 0.000 0.242 75 I C 2.449 178.630 176.117 0.108 0.000 1.091 75 I CA 1.473 62.836 61.300 0.104 0.000 1.368 75 I CB -1.557 36.527 38.000 0.140 0.000 1.058 75 I HN 0.066 nan 8.210 nan 0.000 0.410 76 E N 0.156 120.450 120.200 0.156 0.000 2.118 76 E HA -0.188 4.168 4.350 0.009 0.000 0.195 76 E C 2.074 178.815 176.600 0.235 0.000 0.992 76 E CA 1.913 58.375 56.400 0.103 0.000 0.804 76 E CB -0.027 29.686 29.700 0.022 0.000 0.741 76 E HN 0.481 nan 8.360 nan 0.000 0.458 77 T N 1.045 115.726 114.554 0.212 0.000 2.770 77 T HA -0.015 4.341 4.350 0.009 0.000 0.258 77 T C 1.986 176.890 174.700 0.341 0.000 1.039 77 T CA 0.605 62.891 62.100 0.311 0.000 1.143 77 T CB -0.083 68.944 68.868 0.266 0.000 0.866 77 T HN 0.056 nan 8.240 nan 0.000 0.428 78 L N 0.216 121.553 121.223 0.190 0.000 2.072 78 L HA 0.017 4.363 4.340 0.009 0.000 0.205 78 L C 2.388 179.316 176.870 0.096 0.000 1.079 78 L CA 0.591 55.555 54.840 0.207 0.000 0.752 78 L CB -0.588 41.557 42.059 0.145 0.000 0.906 78 L HN 0.171 nan 8.230 nan 0.000 0.436 79 L N 0.383 121.641 121.223 0.058 0.000 1.989 79 L HA -0.129 4.216 4.340 0.009 0.000 0.211 79 L C -0.184 176.748 176.870 0.104 0.000 1.071 79 L CA 2.303 57.167 54.840 0.041 0.000 0.749 79 L CB -1.749 40.337 42.059 0.045 0.000 0.890 79 L HN 0.153 nan 8.230 nan 0.000 0.431 80 P HA -0.169 nan 4.420 nan 0.000 0.218 80 P C 2.007 179.216 177.300 -0.152 0.000 1.149 80 P CA 1.494 64.531 63.100 -0.104 0.000 0.817 80 P CB 0.084 31.588 31.700 -0.326 0.000 0.785 81 L N -2.406 118.749 121.223 -0.113 0.000 2.240 81 L HA -0.093 4.253 4.340 0.009 0.000 0.211 81 L C 2.823 179.648 176.870 -0.076 0.000 1.106 81 L CA 0.961 55.744 54.840 -0.096 0.000 0.793 81 L CB -0.863 41.117 42.059 -0.132 0.000 0.927 81 L HN -0.099 nan 8.230 nan 0.000 0.446 82 Y N -0.116 119.916 120.300 -0.447 0.000 2.200 82 Y HA -0.281 4.274 4.550 0.009 0.000 0.290 82 Y C 2.857 178.598 175.900 -0.266 0.000 1.137 82 Y CA 1.681 59.312 58.100 -0.782 0.000 1.163 82 Y CB -0.049 37.916 38.460 -0.825 0.000 0.988 82 Y HN 0.171 nan 8.280 nan 0.000 0.518 83 H N -0.187 118.932 119.070 0.082 0.000 2.321 83 H HA -0.160 4.401 4.556 0.009 0.000 0.300 83 H C 2.355 177.630 175.328 -0.089 0.000 1.087 83 H CA 2.082 58.194 56.048 0.106 0.000 1.319 83 H CB -0.359 29.447 29.762 0.072 0.000 1.379 83 H HN 0.372 nan 8.280 nan 0.000 0.501 84 L N -0.090 121.145 121.223 0.021 0.000 2.046 84 L HA -0.209 4.137 4.340 0.009 0.000 0.208 84 L C 2.774 179.742 176.870 0.163 0.000 1.077 84 L CA 1.238 56.069 54.840 -0.016 0.000 0.747 84 L CB -0.620 41.376 42.059 -0.105 0.000 0.896 84 L HN 0.402 nan 8.230 nan 0.000 0.432 85 H N 0.466 119.592 119.070 0.093 0.000 2.321 85 H HA -0.146 4.416 4.556 0.009 0.000 0.300 85 H C 2.112 177.473 175.328 0.055 0.000 1.087 85 H CA 1.661 57.809 56.048 0.166 0.000 1.319 85 H CB 0.312 30.239 29.762 0.276 0.000 1.379 85 H HN 0.312 nan 8.280 nan 0.000 0.501 86 A N 1.224 124.099 122.820 0.092 0.000 1.933 86 A HA -0.054 4.272 4.320 0.009 0.000 0.218 86 A C 2.560 180.175 177.584 0.050 0.000 1.175 86 A CA 1.622 53.704 52.037 0.076 0.000 0.628 86 A CB -0.980 18.102 19.000 0.137 0.000 0.814 86 A HN 0.544 nan 8.150 nan 0.000 0.444 87 A N -1.947 120.804 122.820 -0.115 0.000 2.239 87 A HA 0.374 4.700 4.320 0.009 0.000 0.209 87 A C 1.778 179.354 177.584 -0.013 0.000 1.171 87 A CA 1.376 53.286 52.037 -0.211 0.000 0.768 87 A CB -0.956 17.790 19.000 -0.423 0.000 0.790 87 A HN 1.915 nan 8.150 nan 0.000 0.478 88 G N -2.598 106.179 108.800 -0.038 0.000 2.179 88 G HA2 -0.199 3.767 3.960 0.009 0.000 0.220 88 G HA3 -0.199 3.767 3.960 0.009 0.000 0.220 88 G C -0.103 174.690 174.900 -0.178 0.000 0.990 88 G CA -0.097 44.914 45.100 -0.148 0.000 0.646 88 G HN 0.346 nan 8.290 nan 0.000 0.517 89 F N 1.830 121.782 119.950 0.002 0.000 2.361 89 F HA 0.652 5.185 4.527 0.010 0.000 0.364 89 F C 0.632 176.501 175.800 0.115 0.000 1.120 89 F CA -0.891 57.142 58.000 0.056 0.000 1.102 89 F CB 1.440 40.413 39.000 -0.044 0.000 1.183 89 F HN 0.152 nan 8.300 nan 0.000 0.476 90 E N 3.939 124.288 120.200 0.249 0.000 2.369 90 E HA 0.504 4.859 4.350 0.009 0.000 0.255 90 E C -1.015 175.816 176.600 0.386 0.000 1.172 90 E CA -0.263 56.300 56.400 0.273 0.000 0.932 90 E CB 0.665 30.425 29.700 0.099 0.000 1.040 90 E HN 0.321 nan 8.360 nan 0.000 0.454 91 F N -1.312 118.773 119.950 0.226 0.000 2.629 91 F HA 0.687 5.220 4.527 0.009 0.000 0.316 91 F C -0.633 175.246 175.800 0.131 0.000 1.081 91 F CA -0.931 57.184 58.000 0.193 0.000 0.954 91 F CB 1.337 40.454 39.000 0.195 0.000 1.337 91 F HN 0.333 nan 8.300 nan 0.000 0.474 92 E N 0.966 121.361 120.200 0.325 0.000 2.312 92 E HA 0.671 5.026 4.350 0.009 0.000 0.267 92 E C -1.608 175.121 176.600 0.215 0.000 0.894 92 E CA -1.291 55.208 56.400 0.166 0.000 0.773 92 E CB 3.186 33.018 29.700 0.219 0.000 1.241 92 E HN 0.516 nan 8.360 nan 0.000 0.432 93 V N 1.072 121.035 119.914 0.081 0.000 2.555 93 V HA 0.785 4.910 4.120 0.009 0.000 0.302 93 V C -0.526 175.582 176.094 0.023 0.000 1.038 93 V CA -0.603 61.732 62.300 0.058 0.000 0.887 93 V CB 1.507 33.312 31.823 -0.031 0.000 0.991 93 V HN 0.788 nan 8.190 nan 0.000 0.434 94 A N 2.814 125.643 122.820 0.014 0.000 2.475 94 A HA 0.984 5.310 4.320 0.009 0.000 0.301 94 A C -0.297 177.277 177.584 -0.017 0.000 1.059 94 A CA -0.338 51.692 52.037 -0.012 0.000 0.710 94 A CB 2.220 21.194 19.000 -0.043 0.000 1.288 94 A HN 1.013 nan 8.150 nan 0.000 0.408 95 T N -1.068 113.474 114.554 -0.020 0.000 2.906 95 T HA 0.576 4.931 4.350 0.009 0.000 0.295 95 T C 0.953 175.638 174.700 -0.025 0.000 1.061 95 T CA -0.547 61.536 62.100 -0.028 0.000 1.000 95 T CB 0.759 69.611 68.868 -0.027 0.000 1.103 95 T HN 0.392 nan 8.240 nan 0.000 0.486 96 I N 1.449 122.004 120.570 -0.025 0.000 2.118 96 I HA -0.220 3.956 4.170 0.009 0.000 0.241 96 I C 2.888 178.997 176.117 -0.014 0.000 1.070 96 I CA 2.147 63.436 61.300 -0.018 0.000 1.327 96 I CB -0.427 37.565 38.000 -0.013 0.000 1.034 96 I HN 0.893 nan 8.210 nan 0.000 0.405 97 S N -0.020 115.673 115.700 -0.012 0.000 2.461 97 S HA 0.112 4.588 4.470 0.009 0.000 0.228 97 S C 1.756 176.353 174.600 -0.006 0.000 1.005 97 S CA 0.610 58.805 58.200 -0.007 0.000 0.942 97 S CB 0.366 63.563 63.200 -0.005 0.000 0.776 97 S HN 0.675 nan 8.310 nan 0.000 0.514 98 G N 0.705 109.501 108.800 -0.008 0.000 2.175 98 G HA2 -0.206 3.760 3.960 0.009 0.000 0.244 98 G HA3 -0.206 3.760 3.960 0.009 0.000 0.244 98 G C -0.013 174.889 174.900 0.002 0.000 0.982 98 G CA 0.161 45.259 45.100 -0.004 0.000 0.641 98 G HN 0.523 nan 8.290 nan 0.000 0.527 99 L N 1.773 122.997 121.223 0.001 0.000 2.464 99 L HA 0.514 4.860 4.340 0.009 0.000 0.264 99 L C 1.854 178.730 176.870 0.011 0.000 1.199 99 L CA -0.506 54.339 54.840 0.007 0.000 0.818 99 L CB 0.600 42.662 42.059 0.005 0.000 1.102 99 L HN 0.504 nan 8.230 nan 0.000 0.473 100 M N -0.271 119.345 119.600 0.026 0.000 2.247 100 M HA 0.095 4.580 4.480 0.009 0.000 0.318 100 M C -0.050 176.257 176.300 0.012 0.000 1.054 100 M CA 0.142 55.470 55.300 0.047 0.000 1.117 100 M CB -0.191 32.455 32.600 0.077 0.000 1.515 100 M HN 0.434 nan 8.290 nan 0.000 0.442 101 T N 3.383 117.950 114.554 0.022 0.000 2.928 101 T HA 0.163 4.518 4.350 0.009 0.000 0.305 101 T C 0.063 174.621 174.700 -0.237 0.000 1.035 101 T CA -0.236 61.780 62.100 -0.140 0.000 1.145 101 T CB 0.190 68.969 68.868 -0.148 0.000 0.963 101 T HN 0.442 nan 8.240 nan 0.000 0.545 102 K N 3.518 123.702 120.400 -0.359 0.000 2.367 102 K HA 0.401 4.727 4.320 0.009 0.000 0.263 102 K C -0.744 175.531 176.600 -0.542 0.000 1.000 102 K CA -0.257 55.842 56.287 -0.313 0.000 0.891 102 K CB 0.976 33.336 32.500 -0.234 0.000 1.117 102 K HN 0.475 nan 8.250 nan 0.000 0.443 103 F N 0.638 120.278 119.950 -0.517 0.000 2.440 103 F HA 0.229 4.762 4.527 0.010 0.000 0.328 103 F C 1.010 176.228 175.800 -0.970 0.000 1.070 103 F CA -0.756 56.730 58.000 -0.858 0.000 1.011 103 F CB 1.403 39.602 39.000 -1.335 0.000 1.226 103 F HN 0.327 nan 8.300 nan 0.000 0.491 104 E N 1.876 121.597 120.200 -0.799 0.000 1.924 104 E HA 0.048 4.404 4.350 0.009 0.000 0.261 104 E C -0.257 175.572 176.600 -1.284 0.000 1.088 104 E CA -0.071 55.569 56.400 -1.267 0.000 0.909 104 E CB 0.089 28.745 29.700 -1.741 0.000 1.112 104 E HN 0.593 nan 8.360 nan 0.000 0.425 105 Y N 1.043 120.926 120.300 -0.695 0.000 2.483 105 Y HA -0.191 4.365 4.550 0.010 0.000 0.291 105 Y C 1.759 177.401 175.900 -0.429 0.000 1.143 105 Y CA 0.667 58.467 58.100 -0.499 0.000 1.289 105 Y CB -0.132 38.152 38.460 -0.293 0.000 0.983 105 Y HN 0.667 nan 8.280 nan 0.000 0.556 106 W N -1.752 119.447 121.300 -0.169 0.000 2.848 106 W HA 0.276 4.942 4.660 0.009 0.000 0.241 106 W C 1.137 177.574 176.519 -0.137 0.000 1.289 106 W CA 0.761 57.990 57.345 -0.193 0.000 1.396 106 W CB -0.748 28.568 29.460 -0.241 0.000 1.138 106 W HN 0.102 nan 8.180 nan 0.000 0.677 107 A N 0.470 123.119 122.820 -0.285 0.000 2.469 107 A HA 0.284 4.610 4.320 0.009 0.000 0.245 107 A C 0.571 178.002 177.584 -0.255 0.000 1.221 107 A CA -0.457 51.441 52.037 -0.232 0.000 0.946 107 A CB -0.314 18.302 19.000 -0.640 0.000 1.049 107 A HN 0.058 nan 8.150 nan 0.000 0.529 108 M N 2.519 121.966 119.600 -0.254 0.000 2.268 108 M HA 0.225 4.710 4.480 0.009 0.000 0.349 108 M C -2.293 173.971 176.300 -0.061 0.000 1.485 108 M CA -2.225 52.939 55.300 -0.227 0.000 1.094 108 M CB 0.424 32.910 32.600 -0.189 0.000 1.843 108 M HN -0.030 nan 8.290 nan 0.000 0.460 109 P HA 0.065 nan 4.420 nan 0.000 0.237 109 P C -0.003 177.226 177.300 -0.118 0.000 1.788 109 P CA 0.025 63.063 63.100 -0.103 0.000 1.061 109 P CB -0.711 30.921 31.700 -0.114 0.000 1.967 110 H N 1.698 120.722 119.070 -0.076 0.000 2.518 110 H HA -0.068 4.494 4.556 0.009 0.000 0.294 110 H C 0.365 175.677 175.328 -0.027 0.000 1.083 110 H CA 0.935 56.950 56.048 -0.054 0.000 1.264 110 H CB -0.261 29.471 29.762 -0.051 0.000 1.370 110 H HN 0.308 nan 8.280 nan 0.000 0.560 111 K N 0.590 120.756 120.400 -0.390 0.000 2.358 111 K HA 0.030 4.356 4.320 0.009 0.000 0.200 111 K C 0.167 176.691 176.600 -0.126 0.000 1.030 111 K CA -0.250 55.902 56.287 -0.225 0.000 1.097 111 K CB 0.818 33.144 32.500 -0.289 0.000 0.862 111 K HN 0.170 nan 8.250 nan 0.000 0.534 112 D N 2.499 122.830 120.400 -0.114 0.000 2.346 112 D HA -0.033 4.613 4.640 0.009 0.000 0.260 112 D C 0.192 176.474 176.300 -0.030 0.000 1.252 112 D CA 0.409 54.362 54.000 -0.079 0.000 0.895 112 D CB 0.789 41.535 40.800 -0.090 0.000 1.097 112 D HN 0.183 nan 8.370 nan 0.000 0.489 113 E N 2.465 122.651 120.200 -0.023 0.000 2.515 113 E HA -0.126 4.230 4.350 0.009 0.000 0.201 113 E C 1.025 177.651 176.600 0.044 0.000 1.071 113 E CA 0.700 57.108 56.400 0.014 0.000 0.880 113 E CB 0.554 30.259 29.700 0.008 0.000 0.828 113 E HN 0.461 nan 8.360 nan 0.000 0.540 114 K N -0.460 119.950 120.400 0.016 0.000 2.312 114 K HA 0.069 4.395 4.320 0.009 0.000 0.206 114 K C 2.048 178.731 176.600 0.139 0.000 1.121 114 K CA 0.228 56.548 56.287 0.056 0.000 0.923 114 K CB 0.265 32.690 32.500 -0.124 0.000 1.162 114 K HN -0.111 nan 8.250 nan 0.000 0.478 115 V N 2.222 122.138 119.914 0.003 0.000 2.287 115 V HA -0.282 3.844 4.120 0.009 0.000 0.248 115 V C 2.377 178.640 176.094 0.283 0.000 1.053 115 V CA 1.621 63.988 62.300 0.113 0.000 1.027 115 V CB -0.410 31.393 31.823 -0.033 0.000 0.646 115 V HN 0.304 nan 8.190 nan 0.000 0.447 116 M N -0.024 119.682 119.600 0.177 0.000 2.065 116 M HA -0.080 4.405 4.480 0.009 0.000 0.259 116 M C 0.266 176.742 176.300 0.294 0.000 1.069 116 M CA 1.960 57.392 55.300 0.221 0.000 1.110 116 M CB -2.639 30.040 32.600 0.131 0.000 1.328 116 M HN 0.298 nan 8.290 nan 0.000 0.405 117 P HA -0.178 nan 4.420 nan 0.000 0.218 117 P C 1.805 179.274 177.300 0.283 0.000 1.149 117 P CA 1.307 64.538 63.100 0.218 0.000 0.817 117 P CB -0.446 31.363 31.700 0.183 0.000 0.785 118 F N 0.111 120.220 119.950 0.265 0.000 2.171 118 F HA -0.144 4.388 4.527 0.009 0.000 0.300 118 F C 2.231 178.280 175.800 0.416 0.000 1.090 118 F CA 1.110 59.300 58.000 0.315 0.000 1.293 118 F CB -0.800 38.427 39.000 0.379 0.000 1.013 118 F HN -0.232 nan 8.300 nan 0.000 0.486 119 F N 1.142 121.212 119.950 0.200 0.000 2.113 119 F HA -0.126 4.407 4.527 0.009 0.000 0.297 119 F C 2.300 178.162 175.800 0.102 0.000 1.103 119 F CA 1.771 59.834 58.000 0.106 0.000 1.248 119 F CB -0.419 38.624 39.000 0.070 0.000 0.999 119 F HN -0.088 nan 8.300 nan 0.000 0.475 120 E N 0.493 120.684 120.200 -0.015 0.000 2.085 120 E HA -0.259 4.096 4.350 0.009 0.000 0.194 120 E C 2.006 178.502 176.600 -0.173 0.000 0.994 120 E CA 1.706 58.020 56.400 -0.142 0.000 0.801 120 E CB -0.290 29.416 29.700 0.011 0.000 0.743 120 E HN 0.580 nan 8.360 nan 0.000 0.453 121 Q N -1.225 118.496 119.800 -0.131 0.000 2.515 121 Q HA -0.065 4.281 4.340 0.009 0.000 0.212 121 Q C 0.500 176.165 176.000 -0.558 0.000 0.970 121 Q CA 0.774 56.406 55.803 -0.286 0.000 0.941 121 Q CB 0.139 28.715 28.738 -0.270 0.000 0.998 121 Q HN 0.449 nan 8.270 nan 0.000 0.518 122 H N -1.783 117.120 119.070 -0.279 0.000 3.398 122 H HA 0.157 4.718 4.556 0.009 0.000 0.260 122 H C 1.048 176.289 175.328 -0.145 0.000 1.189 122 H CA -0.319 55.579 56.048 -0.250 0.000 1.145 122 H CB 0.531 30.153 29.762 -0.234 0.000 1.599 122 H HN -0.016 nan 8.280 nan 0.000 0.615 123 K N 0.943 121.257 120.400 -0.144 0.000 2.107 123 K HA -0.198 4.128 4.320 0.009 0.000 0.211 123 K C 1.466 178.076 176.600 0.018 0.000 1.049 123 K CA 1.930 58.120 56.287 -0.161 0.000 0.927 123 K CB 0.030 32.327 32.500 -0.337 0.000 0.714 123 K HN 0.161 nan 8.250 nan 0.000 0.452 124 S N 1.015 116.684 115.700 -0.051 0.000 2.399 124 S HA -0.096 4.379 4.470 0.009 0.000 0.231 124 S C 1.783 176.363 174.600 -0.033 0.000 1.022 124 S CA 1.085 59.264 58.200 -0.034 0.000 0.983 124 S CB -0.177 62.979 63.200 -0.072 0.000 0.803 124 S HN 0.274 nan 8.310 nan 0.000 0.480 125 L N -0.396 120.767 121.223 -0.100 0.000 2.093 125 L HA -0.073 4.272 4.340 0.009 0.000 0.208 125 L C 2.028 178.812 176.870 -0.144 0.000 1.085 125 L CA 1.192 55.923 54.840 -0.183 0.000 0.755 125 L CB -0.496 41.348 42.059 -0.358 0.000 0.904 125 L HN 0.263 nan 8.230 nan 0.000 0.435 126 F N -0.362 119.683 119.950 0.159 0.000 2.187 126 F HA -0.059 4.474 4.527 0.009 0.000 0.295 126 F C 2.803 178.670 175.800 0.112 0.000 1.091 126 F CA 1.008 59.123 58.000 0.191 0.000 1.308 126 F CB -0.473 38.760 39.000 0.388 0.000 1.030 126 F HN -0.104 nan 8.300 nan 0.000 0.487 127 R N 0.307 120.969 120.500 0.270 0.000 2.092 127 R HA -0.131 4.214 4.340 0.009 0.000 0.231 127 R C 0.431 176.785 176.300 0.091 0.000 1.119 127 R CA 1.428 57.628 56.100 0.167 0.000 0.970 127 R CB -0.197 30.178 30.300 0.125 0.000 0.864 127 R HN 0.104 nan 8.270 nan 0.000 0.440 128 N N 0.988 119.722 118.700 0.056 0.000 2.918 128 N HA 0.209 4.955 4.740 0.009 0.000 0.270 128 N C -2.670 172.847 175.510 0.011 0.000 1.536 128 N CA -2.259 50.806 53.050 0.025 0.000 0.877 128 N CB 1.083 39.574 38.487 0.007 0.000 1.190 128 N HN 0.111 nan 8.380 nan 0.000 0.492 129 P HA 0.171 nan 4.420 nan 0.000 0.274 129 P C -0.490 176.809 177.300 -0.000 0.000 1.256 129 P CA -0.191 62.914 63.100 0.008 0.000 0.795 129 P CB 1.625 33.339 31.700 0.023 0.000 1.038 130 K N 0.317 120.714 120.400 -0.004 0.000 2.098 130 K HA 0.243 4.568 4.320 0.009 0.000 0.257 130 K C 0.456 177.049 176.600 -0.013 0.000 0.999 130 K CA -0.622 55.660 56.287 -0.007 0.000 0.924 130 K CB 0.698 33.195 32.500 -0.004 0.000 1.028 130 K HN 0.349 nan 8.250 nan 0.000 0.466 131 K N 2.298 122.689 120.400 -0.015 0.000 2.258 131 K HA 0.021 4.346 4.320 0.009 0.000 0.284 131 K C 1.020 177.602 176.600 -0.029 0.000 1.051 131 K CA -0.263 56.013 56.287 -0.018 0.000 0.923 131 K CB 0.679 33.171 32.500 -0.014 0.000 1.046 131 K HN 0.414 nan 8.250 nan 0.000 0.474 132 L N 5.559 126.762 121.223 -0.034 0.000 2.021 132 L HA -0.242 4.104 4.340 0.009 0.000 0.215 132 L C 2.072 178.913 176.870 -0.050 0.000 1.074 132 L CA 2.609 57.419 54.840 -0.049 0.000 0.760 132 L CB -0.748 41.286 42.059 -0.040 0.000 0.889 132 L HN 0.919 nan 8.230 nan 0.000 0.433 133 A N -0.976 121.824 122.820 -0.033 0.000 1.948 133 A HA -0.275 4.051 4.320 0.009 0.000 0.220 133 A C 1.981 179.545 177.584 -0.034 0.000 1.177 133 A CA 2.106 54.126 52.037 -0.029 0.000 0.636 133 A CB -0.893 18.097 19.000 -0.017 0.000 0.815 133 A HN 0.585 nan 8.150 nan 0.000 0.449 134 D N -0.440 119.941 120.400 -0.032 0.000 2.117 134 D HA -0.082 4.564 4.640 0.009 0.000 0.198 134 D C 2.083 178.358 176.300 -0.041 0.000 0.982 134 D CA 1.380 55.363 54.000 -0.029 0.000 0.828 134 D CB -0.460 40.328 40.800 -0.020 0.000 0.967 134 D HN 0.250 nan 8.370 nan 0.000 0.464 135 V N 0.700 120.579 119.914 -0.060 0.000 2.295 135 V HA -0.198 3.927 4.120 0.009 0.000 0.246 135 V C 2.678 178.693 176.094 -0.132 0.000 1.049 135 V CA 1.033 63.279 62.300 -0.090 0.000 1.024 135 V CB -0.546 31.184 31.823 -0.154 0.000 0.648 135 V HN 0.054 nan 8.190 nan 0.000 0.447 136 V N 0.534 120.372 119.914 -0.126 0.000 2.392 136 V HA -0.281 3.844 4.120 0.009 0.000 0.249 136 V C 2.697 178.734 176.094 -0.095 0.000 1.059 136 V CA 2.000 64.225 62.300 -0.126 0.000 1.051 136 V CB -1.197 30.584 31.823 -0.070 0.000 0.658 136 V HN 0.571 nan 8.190 nan 0.000 0.455 137 A N -0.628 122.155 122.820 -0.062 0.000 2.019 137 A HA -0.157 4.169 4.320 0.009 0.000 0.219 137 A C 2.311 179.869 177.584 -0.043 0.000 1.164 137 A CA 2.018 54.031 52.037 -0.039 0.000 0.644 137 A CB -0.380 18.605 19.000 -0.025 0.000 0.805 137 A HN 0.532 nan 8.150 nan 0.000 0.449 138 S N -0.621 115.041 115.700 -0.062 0.000 2.556 138 S HA 0.289 4.764 4.470 0.009 0.000 0.216 138 S C 0.420 174.966 174.600 -0.090 0.000 0.970 138 S CA -0.388 57.779 58.200 -0.054 0.000 0.912 138 S CB -0.204 62.974 63.200 -0.037 0.000 0.790 138 S HN 0.451 nan 8.310 nan 0.000 0.504 139 L N 3.788 124.909 121.223 -0.170 0.000 2.455 139 L HA 0.234 4.579 4.340 0.009 0.000 0.272 139 L C 0.172 176.987 176.870 -0.092 0.000 1.174 139 L CA -0.235 54.414 54.840 -0.318 0.000 0.869 139 L CB 0.016 41.706 42.059 -0.615 0.000 1.130 139 L HN 0.366 nan 8.230 nan 0.000 0.474 140 N N 1.494 120.219 118.700 0.042 0.000 2.825 140 N HA 0.398 5.144 4.740 0.009 0.000 0.253 140 N C 0.101 175.885 175.510 0.456 0.000 1.426 140 N CA -0.279 52.906 53.050 0.226 0.000 0.851 140 N CB 1.169 39.730 38.487 0.125 0.000 1.470 140 N HN 0.343 nan 8.380 nan 0.000 0.517 141 A N -0.541 122.482 122.820 0.338 0.000 2.084 141 A HA -0.173 4.153 4.320 0.009 0.000 0.221 141 A C 0.778 178.527 177.584 0.275 0.000 1.161 141 A CA 1.931 54.134 52.037 0.277 0.000 0.653 141 A CB -0.767 18.315 19.000 0.136 0.000 0.802 141 A HN 0.702 nan 8.150 nan 0.000 0.457 142 D N -0.395 120.150 120.400 0.241 0.000 2.349 142 D HA 0.132 4.778 4.640 0.009 0.000 0.214 142 D C 0.262 176.676 176.300 0.191 0.000 1.063 142 D CA 0.134 54.255 54.000 0.201 0.000 0.847 142 D CB -0.004 40.879 40.800 0.139 0.000 0.933 142 D HN 0.217 nan 8.370 nan 0.000 0.513 143 S N 1.688 117.532 115.700 0.240 0.000 2.599 143 S HA -0.075 4.400 4.470 0.009 0.000 0.303 143 S C 0.919 175.521 174.600 0.004 0.000 1.267 143 S CA 0.201 58.460 58.200 0.098 0.000 1.055 143 S CB 0.616 63.790 63.200 -0.042 0.000 0.790 143 S HN 0.107 nan 8.310 nan 0.000 0.500 144 E N 2.326 122.379 120.200 -0.245 0.000 2.528 144 E HA 0.054 4.410 4.350 0.009 0.000 0.237 144 E C -1.001 175.264 176.600 -0.558 0.000 1.408 144 E CA 0.243 56.373 56.400 -0.451 0.000 1.571 144 E CB -0.307 29.260 29.700 -0.223 0.000 1.395 144 E HN 0.560 nan 8.360 nan 0.000 0.438 145 Y N -0.360 119.909 120.300 -0.051 0.000 2.334 145 Y HA 0.353 4.909 4.550 0.009 0.000 0.336 145 Y C 1.187 177.243 175.900 0.260 0.000 0.960 145 Y CA -0.614 57.572 58.100 0.142 0.000 1.164 145 Y CB 1.706 40.271 38.460 0.175 0.000 1.155 145 Y HN 0.081 nan 8.280 nan 0.000 0.478 146 A N 2.975 126.028 122.820 0.388 0.000 2.119 146 A HA 0.526 4.851 4.320 0.009 0.000 0.216 146 A C 0.873 178.701 177.584 0.406 0.000 1.152 146 A CA 1.106 53.410 52.037 0.445 0.000 0.708 146 A CB -0.037 19.016 19.000 0.088 0.000 0.805 146 A HN 0.734 nan 8.150 nan 0.000 0.460 147 A N -1.304 121.727 122.820 0.353 0.000 2.597 147 A HA 0.618 4.943 4.320 0.009 0.000 0.292 147 A C -1.259 176.504 177.584 0.297 0.000 1.057 147 A CA -0.495 51.727 52.037 0.309 0.000 0.674 147 A CB 0.442 19.547 19.000 0.176 0.000 1.278 147 A HN 0.188 nan 8.150 nan 0.000 0.416 148 I N 1.334 122.069 120.570 0.275 0.000 2.378 148 I HA 0.423 4.599 4.170 0.009 0.000 0.291 148 I C -0.933 175.371 176.117 0.311 0.000 0.992 148 I CA -0.302 61.146 61.300 0.247 0.000 1.154 148 I CB 1.494 39.622 38.000 0.213 0.000 1.315 148 I HN 0.666 nan 8.210 nan 0.000 0.448 149 F N 7.298 127.307 119.950 0.099 0.000 2.449 149 F HA 0.571 5.103 4.527 0.009 0.000 0.342 149 F C -0.903 174.939 175.800 0.069 0.000 1.127 149 F CA -0.783 57.266 58.000 0.082 0.000 0.975 149 F CB 1.276 40.309 39.000 0.056 0.000 1.146 149 F HN 0.043 nan 8.300 nan 0.000 0.444 150 V N 8.282 128.116 119.914 -0.133 0.000 2.284 150 V HA 0.285 4.411 4.120 0.009 0.000 0.274 150 V C -2.045 173.712 176.094 -0.562 0.000 1.023 150 V CA -1.699 60.407 62.300 -0.323 0.000 0.808 150 V CB 0.671 32.416 31.823 -0.129 0.000 1.035 150 V HN 0.594 nan 8.190 nan 0.000 0.445 151 P HA 0.191 nan 4.420 nan 0.000 0.272 151 P C 0.440 177.558 177.300 -0.304 0.000 1.240 151 P CA 0.309 63.011 63.100 -0.664 0.000 0.791 151 P CB 1.285 32.606 31.700 -0.630 0.000 0.978 152 G N -0.764 107.938 108.800 -0.162 0.000 2.494 152 G HA2 0.568 4.533 3.960 0.009 0.000 0.270 152 G HA3 0.568 4.533 3.960 0.009 0.000 0.270 152 G C 0.031 174.862 174.900 -0.114 0.000 1.423 152 G CA -0.297 44.725 45.100 -0.131 0.000 1.055 152 G HN 0.859 nan 8.290 nan 0.000 0.536 153 G N -3.078 105.661 108.800 -0.101 0.000 2.640 153 G HA2 -0.032 3.934 3.960 0.009 0.000 0.686 153 G HA3 -0.032 3.934 3.960 0.009 0.000 0.686 153 G C -0.015 174.745 174.900 -0.234 0.000 1.229 153 G CA 0.155 45.208 45.100 -0.078 0.000 0.796 153 G HN 0.832 nan 8.290 nan 0.000 0.654 154 H N 0.746 119.675 119.070 -0.235 0.000 2.545 154 H HA 0.092 4.654 4.556 0.009 0.000 0.282 154 H C 2.614 177.788 175.328 -0.258 0.000 1.020 154 H CA 2.219 58.054 56.048 -0.354 0.000 1.243 154 H CB 0.277 29.946 29.762 -0.155 0.000 1.377 154 H HN 0.760 nan 8.280 nan 0.000 0.581 155 G N -0.015 108.692 108.800 -0.154 0.000 2.509 155 G HA2 -0.161 3.805 3.960 0.009 0.000 0.218 155 G HA3 -0.161 3.805 3.960 0.009 0.000 0.218 155 G C 1.761 176.571 174.900 -0.150 0.000 1.124 155 G CA 0.552 45.553 45.100 -0.165 0.000 0.776 155 G HN 0.496 nan 8.290 nan 0.000 0.547 156 A N 0.276 122.985 122.820 -0.185 0.000 2.172 156 A HA 0.250 4.576 4.320 0.009 0.000 0.216 156 A C 2.154 179.665 177.584 -0.120 0.000 1.154 156 A CA 0.505 52.437 52.037 -0.173 0.000 0.701 156 A CB -0.185 18.681 19.000 -0.223 0.000 0.789 156 A HN 0.377 nan 8.150 nan 0.000 0.465 157 L N -0.567 120.591 121.223 -0.109 0.000 2.492 157 L HA 0.176 4.521 4.340 0.009 0.000 0.223 157 L C 0.030 176.994 176.870 0.157 0.000 1.132 157 L CA 0.146 55.000 54.840 0.023 0.000 0.850 157 L CB -0.153 41.856 42.059 -0.084 0.000 0.966 157 L HN 0.271 nan 8.230 nan 0.000 0.454 158 I N 0.005 120.609 120.570 0.057 0.000 2.304 158 I HA 0.298 4.474 4.170 0.009 0.000 0.291 158 I C 1.310 177.447 176.117 0.035 0.000 1.018 158 I CA 0.038 61.377 61.300 0.065 0.000 1.260 158 I CB 1.040 39.056 38.000 0.027 0.000 1.390 158 I HN 0.206 nan 8.210 nan 0.000 0.475 159 G N 5.186 114.014 108.800 0.047 0.000 3.444 159 G HA2 -0.338 3.627 3.960 0.009 0.000 0.222 159 G HA3 -0.338 3.627 3.960 0.009 0.000 0.222 159 G C 0.939 175.853 174.900 0.023 0.000 1.358 159 G CA 0.456 45.569 45.100 0.023 0.000 0.880 159 G HN 0.528 nan 8.290 nan 0.000 0.555 160 L N 2.070 123.303 121.223 0.017 0.000 2.021 160 L HA -0.091 4.254 4.340 0.009 0.000 0.215 160 L C 0.390 177.289 176.870 0.047 0.000 1.074 160 L CA 2.338 57.188 54.840 0.017 0.000 0.760 160 L CB -1.640 40.411 42.059 -0.014 0.000 0.889 160 L HN 0.383 nan 8.230 nan 0.000 0.433 161 P HA -0.128 nan 4.420 nan 0.000 0.239 161 P C 0.379 177.706 177.300 0.045 0.000 1.184 161 P CA 1.327 64.484 63.100 0.095 0.000 0.760 161 P CB 0.090 31.899 31.700 0.182 0.000 0.884 162 E N -1.187 119.031 120.200 0.030 0.000 2.921 162 E HA 0.126 4.481 4.350 0.009 0.000 0.203 162 E C -0.282 176.335 176.600 0.028 0.000 0.975 162 E CA -0.151 56.261 56.400 0.020 0.000 1.225 162 E CB 0.622 30.314 29.700 -0.012 0.000 1.048 162 E HN -0.061 nan 8.360 nan 0.000 0.477 163 S N 0.678 116.398 115.700 0.033 0.000 2.438 163 S HA 0.128 4.604 4.470 0.009 0.000 0.293 163 S C 1.002 175.623 174.600 0.036 0.000 1.141 163 S CA -0.339 57.878 58.200 0.028 0.000 1.080 163 S CB 1.101 64.314 63.200 0.021 0.000 0.978 163 S HN 0.160 nan 8.310 nan 0.000 0.479 164 Q N 2.810 122.629 119.800 0.031 0.000 2.167 164 Q HA -0.103 4.242 4.340 0.009 0.000 0.202 164 Q C 0.885 176.904 176.000 0.032 0.000 0.970 164 Q CA 1.358 57.182 55.803 0.035 0.000 0.855 164 Q CB 0.003 28.759 28.738 0.029 0.000 0.911 164 Q HN 0.711 nan 8.270 nan 0.000 0.438 165 D N 0.142 120.555 120.400 0.021 0.000 2.117 165 D HA -0.117 4.529 4.640 0.009 0.000 0.198 165 D C 1.994 178.306 176.300 0.021 0.000 0.982 165 D CA 0.990 54.997 54.000 0.012 0.000 0.828 165 D CB 0.014 40.813 40.800 -0.001 0.000 0.967 165 D HN 0.068 nan 8.370 nan 0.000 0.464 166 V N 1.636 121.569 119.914 0.031 0.000 2.358 166 V HA -0.215 3.911 4.120 0.009 0.000 0.246 166 V C 2.571 178.708 176.094 0.072 0.000 1.047 166 V CA 1.674 64.004 62.300 0.049 0.000 1.035 166 V CB -0.739 31.118 31.823 0.056 0.000 0.658 166 V HN 0.156 nan 8.190 nan 0.000 0.452 167 A N 0.228 123.088 122.820 0.067 0.000 1.865 167 A HA -0.161 4.164 4.320 0.009 0.000 0.217 167 A C 2.459 180.086 177.584 0.071 0.000 1.191 167 A CA 2.256 54.335 52.037 0.070 0.000 0.623 167 A CB -0.935 18.102 19.000 0.062 0.000 0.826 167 A HN 0.572 nan 8.150 nan 0.000 0.444 168 A N -0.221 122.638 122.820 0.065 0.000 1.908 168 A HA 0.110 4.436 4.320 0.009 0.000 0.218 168 A C 2.517 180.172 177.584 0.117 0.000 1.181 168 A CA 2.336 54.419 52.037 0.078 0.000 0.627 168 A CB -1.073 17.958 19.000 0.053 0.000 0.818 168 A HN 1.101 nan 8.150 nan 0.000 0.445 169 A N -0.178 122.697 122.820 0.092 0.000 1.858 169 A HA -0.076 4.249 4.320 0.009 0.000 0.216 169 A C 2.187 179.892 177.584 0.202 0.000 1.190 169 A CA 1.576 53.686 52.037 0.123 0.000 0.617 169 A CB -0.709 18.322 19.000 0.051 0.000 0.827 169 A HN 0.477 nan 8.150 nan 0.000 0.443 170 L N -0.907 120.396 121.223 0.133 0.000 2.083 170 L HA -0.273 4.072 4.340 0.009 0.000 0.209 170 L C 2.920 179.823 176.870 0.055 0.000 1.083 170 L CA 1.669 56.562 54.840 0.089 0.000 0.752 170 L CB -0.654 41.438 42.059 0.054 0.000 0.899 170 L HN 0.504 nan 8.230 nan 0.000 0.433 171 Q N -1.151 118.695 119.800 0.076 0.000 2.084 171 Q HA -0.274 4.072 4.340 0.009 0.000 0.202 171 Q C 1.994 178.038 176.000 0.073 0.000 0.978 171 Q CA 2.196 58.031 55.803 0.053 0.000 0.844 171 Q CB -0.327 28.453 28.738 0.071 0.000 0.898 171 Q HN 0.568 nan 8.270 nan 0.000 0.426 172 W N 1.007 122.304 121.300 -0.005 0.000 2.355 172 W HA -0.205 4.461 4.660 0.009 0.000 0.309 172 W C 2.265 178.789 176.519 0.008 0.000 1.206 172 W CA 1.941 59.290 57.345 0.007 0.000 1.284 172 W CB -0.496 28.973 29.460 0.016 0.000 1.145 172 W HN 0.099 nan 8.180 nan 0.000 0.502 173 A N 0.656 123.464 122.820 -0.019 0.000 1.883 173 A HA -0.217 4.108 4.320 0.009 0.000 0.217 173 A C 1.968 179.349 177.584 -0.338 0.000 1.186 173 A CA 2.326 54.198 52.037 -0.275 0.000 0.624 173 A CB -1.046 17.997 19.000 0.072 0.000 0.822 173 A HN 0.318 nan 8.150 nan 0.000 0.444 174 I N -0.497 119.944 120.570 -0.215 0.000 2.163 174 I HA -0.171 4.004 4.170 0.009 0.000 0.240 174 I C 2.252 178.245 176.117 -0.206 0.000 1.081 174 I CA 1.690 62.867 61.300 -0.205 0.000 1.353 174 I CB -1.358 36.535 38.000 -0.178 0.000 1.054 174 I HN 0.171 nan 8.210 nan 0.000 0.407 175 K N 1.131 121.414 120.400 -0.195 0.000 2.103 175 K HA -0.113 4.212 4.320 0.009 0.000 0.207 175 K C 1.413 177.865 176.600 -0.245 0.000 1.048 175 K CA 0.975 57.159 56.287 -0.172 0.000 0.930 175 K CB -0.382 32.046 32.500 -0.121 0.000 0.716 175 K HN 0.299 nan 8.250 nan 0.000 0.444 176 N N 1.156 119.596 118.700 -0.434 0.000 2.322 176 N HA -0.047 4.699 4.740 0.009 0.000 0.216 176 N C -0.790 174.503 175.510 -0.362 0.000 1.144 176 N CA 0.252 53.023 53.050 -0.466 0.000 0.830 176 N CB 0.386 38.359 38.487 -0.856 0.000 1.034 176 N HN 0.143 nan 8.380 nan 0.000 0.484 177 D N 0.594 120.820 120.400 -0.291 0.000 2.708 177 D HA -0.180 4.465 4.640 0.009 0.000 0.236 177 D C -0.289 175.846 176.300 -0.275 0.000 1.146 177 D CA 0.794 54.644 54.000 -0.250 0.000 0.662 177 D CB -0.494 40.190 40.800 -0.195 0.000 1.059 177 D HN 0.158 nan 8.370 nan 0.000 0.428 178 R N -0.497 119.833 120.500 -0.284 0.000 2.674 178 R HA 0.711 5.056 4.340 0.009 0.000 0.266 178 R C -0.203 176.004 176.300 -0.155 0.000 1.016 178 R CA -0.514 55.498 56.100 -0.147 0.000 1.062 178 R CB 0.512 30.745 30.300 -0.111 0.000 1.142 178 R HN 0.022 nan 8.270 nan 0.000 0.517 179 F N -0.103 119.873 119.950 0.044 0.000 2.382 179 F HA 0.376 4.909 4.527 0.011 0.000 0.331 179 F C 0.136 175.959 175.800 0.039 0.000 1.121 179 F CA -0.116 57.899 58.000 0.025 0.000 1.183 179 F CB 0.953 39.958 39.000 0.009 0.000 1.207 179 F HN -0.067 nan 8.300 nan 0.000 0.555 180 V N 4.521 124.570 119.914 0.224 0.000 2.525 180 V HA 0.438 4.564 4.120 0.009 0.000 0.299 180 V C -0.370 175.869 176.094 0.242 0.000 1.034 180 V CA -0.691 61.721 62.300 0.186 0.000 0.863 180 V CB 1.623 33.468 31.823 0.036 0.000 0.999 180 V HN 0.491 nan 8.190 nan 0.000 0.423 181 I N 3.505 124.253 120.570 0.297 0.000 2.509 181 I HA 0.799 4.974 4.170 0.009 0.000 0.293 181 I C -0.074 176.315 176.117 0.453 0.000 1.020 181 I CA -0.204 61.281 61.300 0.308 0.000 1.088 181 I CB 2.166 40.258 38.000 0.154 0.000 1.267 181 I HN 0.637 nan 8.210 nan 0.000 0.430 182 S N 5.667 121.590 115.700 0.372 0.000 2.595 182 S HA 0.834 5.309 4.470 0.009 0.000 0.270 182 S C -1.617 173.107 174.600 0.208 0.000 1.145 182 S CA -0.652 57.717 58.200 0.280 0.000 0.825 182 S CB 1.431 64.719 63.200 0.146 0.000 1.107 182 S HN 0.642 nan 8.310 nan 0.000 0.461 183 L N 0.265 121.561 121.223 0.122 0.000 2.600 183 L HA 0.849 5.194 4.340 0.009 0.000 0.257 183 L C 0.806 177.696 176.870 0.034 0.000 1.048 183 L CA -0.860 54.042 54.840 0.104 0.000 0.869 183 L CB 0.743 42.879 42.059 0.129 0.000 1.482 183 L HN 1.033 nan 8.230 nan 0.000 0.408 184 C N 0.099 119.442 119.300 0.070 0.000 0.385 184 C HA -0.330 4.135 4.460 0.009 0.000 0.026 184 C C 1.954 176.854 174.990 -0.149 0.000 0.223 184 C CA 2.101 61.144 59.018 0.042 0.000 0.515 184 C CB -1.874 25.866 27.740 -0.001 0.000 3.212 184 C HN 1.170 nan 8.230 nan 0.000 1.116 185 H N 0.647 119.525 119.070 -0.320 0.000 2.551 185 H HA 0.263 4.824 4.556 0.009 0.000 0.271 185 H C 1.800 176.788 175.328 -0.567 0.000 0.984 185 H CA 1.138 56.762 56.048 -0.707 0.000 1.164 185 H CB -0.419 28.809 29.762 -0.891 0.000 1.437 185 H HN 0.745 nan 8.280 nan 0.000 0.550 186 G N 2.131 110.773 108.800 -0.265 0.000 2.469 186 G HA2 -0.213 3.752 3.960 0.009 0.000 0.220 186 G HA3 -0.213 3.752 3.960 0.009 0.000 0.220 186 G C -0.509 174.123 174.900 -0.447 0.000 1.136 186 G CA 0.416 45.340 45.100 -0.293 0.000 0.759 186 G HN 0.360 nan 8.290 nan 0.000 0.562 187 P HA 0.038 nan 4.420 nan 0.000 0.236 187 P C 1.642 178.664 177.300 -0.464 0.000 1.172 187 P CA 1.215 63.751 63.100 -0.940 0.000 0.759 187 P CB -0.037 31.477 31.700 -0.310 0.000 0.843 188 A N 0.840 123.541 122.820 -0.199 0.000 2.015 188 A HA -0.006 4.320 4.320 0.009 0.000 0.219 188 A C 2.374 179.995 177.584 0.062 0.000 1.163 188 A CA 1.550 53.637 52.037 0.083 0.000 0.646 188 A CB -1.238 17.684 19.000 -0.131 0.000 0.806 188 A HN 0.238 nan 8.150 nan 0.000 0.448 189 A N -0.864 121.887 122.820 -0.116 0.000 2.070 189 A HA 0.038 4.363 4.320 0.009 0.000 0.220 189 A C 1.661 179.347 177.584 0.170 0.000 1.159 189 A CA 1.198 53.233 52.037 -0.004 0.000 0.656 189 A CB -0.709 18.257 19.000 -0.057 0.000 0.800 189 A HN 0.442 nan 8.150 nan 0.000 0.453 190 F N 0.027 120.036 119.950 0.099 0.000 2.333 190 F HA -0.046 4.487 4.527 0.010 0.000 0.300 190 F C 1.751 177.595 175.800 0.074 0.000 1.083 190 F CA 0.091 58.136 58.000 0.076 0.000 1.395 190 F CB -1.038 38.012 39.000 0.082 0.000 1.056 190 F HN 0.131 nan 8.300 nan 0.000 0.529 191 L N -0.434 120.954 121.223 0.275 0.000 2.549 191 L HA -0.098 4.247 4.340 0.009 0.000 0.229 191 L C 2.416 179.348 176.870 0.104 0.000 1.158 191 L CA 0.545 55.490 54.840 0.175 0.000 0.842 191 L CB -0.841 41.333 42.059 0.191 0.000 0.952 191 L HN 0.104 nan 8.230 nan 0.000 0.452 192 A N 0.111 123.006 122.820 0.124 0.000 2.067 192 A HA -0.079 4.246 4.320 0.009 0.000 0.219 192 A C 2.116 179.741 177.584 0.069 0.000 1.158 192 A CA 0.996 53.087 52.037 0.089 0.000 0.661 192 A CB -0.395 18.663 19.000 0.097 0.000 0.801 192 A HN 0.433 nan 8.150 nan 0.000 0.452 193 L N -0.434 120.830 121.223 0.068 0.000 2.478 193 L HA -0.007 4.339 4.340 0.009 0.000 0.223 193 L C 1.018 177.882 176.870 -0.011 0.000 1.140 193 L CA -0.086 54.776 54.840 0.035 0.000 0.842 193 L CB -0.350 41.727 42.059 0.029 0.000 0.953 193 L HN 0.296 nan 8.230 nan 0.000 0.452 194 R N -0.180 120.276 120.500 -0.073 0.000 2.811 194 R HA 0.025 4.371 4.340 0.009 0.000 0.265 194 R C -0.067 176.098 176.300 -0.226 0.000 1.026 194 R CA -0.338 55.599 56.100 -0.272 0.000 1.142 194 R CB -0.071 29.913 30.300 -0.527 0.000 1.027 194 R HN 0.203 nan 8.270 nan 0.000 0.465 195 H N -1.506 117.579 119.070 0.026 0.000 2.680 195 H HA -0.172 4.387 4.556 0.005 0.000 0.328 195 H C 0.395 175.735 175.328 0.020 0.000 1.139 195 H CA 0.993 57.052 56.048 0.019 0.000 1.124 195 H CB -1.708 28.061 29.762 0.012 0.000 1.584 195 H HN 0.972 nan 8.280 nan 0.000 0.410 196 G N -0.362 108.491 108.800 0.089 0.000 2.345 196 G HA2 0.187 4.152 3.960 0.009 0.000 0.285 196 G HA3 0.187 4.152 3.960 0.009 0.000 0.285 196 G C -1.549 173.374 174.900 0.039 0.000 1.297 196 G CA -0.435 44.703 45.100 0.064 0.000 0.875 196 G HN 0.276 nan 8.290 nan 0.000 0.506 197 D N -0.201 120.219 120.400 0.034 0.000 2.371 197 D HA 0.376 5.022 4.640 0.009 0.000 0.256 197 D C 0.193 176.502 176.300 0.016 0.000 1.193 197 D CA 0.102 54.116 54.000 0.024 0.000 0.881 197 D CB 0.615 41.430 40.800 0.024 0.000 1.143 197 D HN 0.535 nan 8.370 nan 0.000 0.473 198 N N 4.738 123.445 118.700 0.011 0.000 2.816 198 N HA 0.280 5.025 4.740 0.009 0.000 0.236 198 N C -2.068 173.443 175.510 0.000 0.000 1.076 198 N CA -1.892 51.159 53.050 0.002 0.000 0.902 198 N CB 1.380 39.869 38.487 0.004 0.000 1.149 198 N HN 0.198 nan 8.380 nan 0.000 0.506 199 P HA -0.046 nan 4.420 nan 0.000 0.239 199 P C 0.589 177.877 177.300 -0.020 0.000 1.184 199 P CA 0.656 63.747 63.100 -0.014 0.000 0.760 199 P CB 0.465 32.136 31.700 -0.048 0.000 0.884 200 L N -1.111 120.065 121.223 -0.078 0.000 2.607 200 L HA 0.159 4.504 4.340 0.009 0.000 0.228 200 L C 0.968 177.919 176.870 0.135 0.000 1.123 200 L CA -0.388 54.372 54.840 -0.134 0.000 0.890 200 L CB -0.604 41.249 42.059 -0.344 0.000 1.103 200 L HN -0.052 nan 8.230 nan 0.000 0.468 201 N N 0.816 119.581 118.700 0.109 0.000 2.412 201 N HA 0.121 4.866 4.740 0.009 0.000 0.258 201 N C 1.163 176.752 175.510 0.131 0.000 1.236 201 N CA 1.433 54.541 53.050 0.098 0.000 0.882 201 N CB 0.700 39.220 38.487 0.055 0.000 1.066 201 N HN 0.268 nan 8.380 nan 0.000 0.465 202 G N 1.270 110.124 108.800 0.090 0.000 2.179 202 G HA2 -0.295 3.671 3.960 0.009 0.000 0.260 202 G HA3 -0.295 3.671 3.960 0.009 0.000 0.260 202 G C -0.243 174.659 174.900 0.004 0.000 0.977 202 G CA 0.208 45.325 45.100 0.029 0.000 0.641 202 G HN 0.600 nan 8.290 nan 0.000 0.533 203 Y N 1.253 121.548 120.300 -0.009 0.000 2.307 203 Y HA 0.566 5.120 4.550 0.006 0.000 0.324 203 Y C 0.995 176.918 175.900 0.038 0.000 1.238 203 Y CA 0.349 58.449 58.100 0.001 0.000 1.280 203 Y CB 1.567 40.004 38.460 -0.038 0.000 1.248 203 Y HN 0.142 nan 8.280 nan 0.000 0.508 204 S N 3.736 119.573 115.700 0.229 0.000 2.532 204 S HA 0.793 5.268 4.470 0.009 0.000 0.301 204 S C -0.928 173.849 174.600 0.295 0.000 1.083 204 S CA -0.728 57.591 58.200 0.198 0.000 1.025 204 S CB 1.189 64.488 63.200 0.165 0.000 1.056 204 S HN 0.561 nan 8.310 nan 0.000 0.494 205 I N -1.553 119.142 120.570 0.208 0.000 3.149 205 I HA 0.798 4.973 4.170 0.009 0.000 0.310 205 I C -1.086 175.088 176.117 0.095 0.000 1.343 205 I CA -1.274 60.173 61.300 0.245 0.000 0.955 205 I CB 1.444 39.615 38.000 0.284 0.000 1.309 205 I HN 0.768 nan 8.210 nan 0.000 0.478 206 C N 2.212 121.584 119.300 0.120 0.000 2.562 206 C HA 1.075 5.540 4.460 0.009 0.000 0.332 206 C C 0.142 175.190 174.990 0.096 0.000 1.201 206 C CA 0.352 59.399 59.018 0.048 0.000 1.803 206 C CB 0.632 28.398 27.740 0.042 0.000 2.328 206 C HN 1.581 nan 8.230 nan 0.000 0.500 207 A N 0.767 123.626 122.820 0.065 0.000 2.483 207 A HA 0.662 4.987 4.320 0.009 0.000 0.294 207 A C -1.292 176.357 177.584 0.109 0.000 1.077 207 A CA -0.551 51.563 52.037 0.128 0.000 0.633 207 A CB 0.060 19.178 19.000 0.197 0.000 1.318 207 A HN 1.305 nan 8.150 nan 0.000 0.455 208 F N 2.596 122.550 119.950 0.006 0.000 2.541 208 F HA 0.413 4.945 4.527 0.008 0.000 0.378 208 F C -1.651 174.131 175.800 -0.031 0.000 1.068 208 F CA -1.169 56.788 58.000 -0.072 0.000 1.199 208 F CB 0.868 39.660 39.000 -0.346 0.000 1.091 208 F HN 0.279 nan 8.300 nan 0.000 0.555 209 P HA 0.036 nan 4.420 nan 0.000 0.276 209 P C -0.215 177.078 177.300 -0.013 0.000 1.230 209 P CA -0.157 62.842 63.100 -0.167 0.000 0.776 209 P CB 1.078 32.638 31.700 -0.232 0.000 0.888 210 D N 2.731 123.131 120.400 -0.000 0.000 2.158 210 D HA -0.172 4.474 4.640 0.009 0.000 0.197 210 D C 2.039 178.341 176.300 0.003 0.000 0.995 210 D CA 1.850 55.913 54.000 0.104 0.000 0.846 210 D CB -0.658 40.114 40.800 -0.047 0.000 0.941 210 D HN 0.452 nan 8.370 nan 0.000 0.456 211 A N 0.939 123.710 122.820 -0.083 0.000 1.940 211 A HA -0.117 4.208 4.320 0.009 0.000 0.219 211 A C 2.321 179.885 177.584 -0.034 0.000 1.176 211 A CA 2.332 54.315 52.037 -0.090 0.000 0.631 211 A CB -0.649 18.287 19.000 -0.107 0.000 0.814 211 A HN 0.263 nan 8.150 nan 0.000 0.446 212 A N -0.505 122.282 122.820 -0.055 0.000 1.929 212 A HA -0.131 4.194 4.320 0.009 0.000 0.216 212 A C 1.781 179.498 177.584 0.221 0.000 1.176 212 A CA 1.620 53.638 52.037 -0.031 0.000 0.628 212 A CB -0.488 18.269 19.000 -0.405 0.000 0.816 212 A HN 0.433 nan 8.150 nan 0.000 0.444 213 D N -0.132 120.518 120.400 0.416 0.000 2.263 213 D HA -0.092 4.553 4.640 0.009 0.000 0.208 213 D C 1.537 178.052 176.300 0.359 0.000 0.971 213 D CA 1.033 55.329 54.000 0.493 0.000 0.867 213 D CB -0.099 41.102 40.800 0.669 0.000 0.929 213 D HN 0.511 nan 8.370 nan 0.000 0.492 214 K N -0.093 120.467 120.400 0.266 0.000 2.459 214 K HA 0.032 4.357 4.320 0.009 0.000 0.193 214 K C 1.694 178.418 176.600 0.206 0.000 1.030 214 K CA 0.385 56.825 56.287 0.255 0.000 1.026 214 K CB 0.462 32.997 32.500 0.059 0.000 0.809 214 K HN 0.008 nan 8.250 nan 0.000 0.504 215 Q N -0.746 119.132 119.800 0.130 0.000 2.511 215 Q HA -0.013 4.332 4.340 0.009 0.000 0.236 215 Q C 2.186 178.221 176.000 0.060 0.000 0.893 215 Q CA 1.397 57.252 55.803 0.087 0.000 0.947 215 Q CB -0.216 28.556 28.738 0.057 0.000 1.110 215 Q HN 0.373 nan 8.270 nan 0.000 0.591 216 T N 0.644 115.232 114.554 0.056 0.000 2.721 216 T HA -0.119 4.237 4.350 0.009 0.000 0.268 216 T C -0.884 173.818 174.700 0.003 0.000 1.038 216 T CA 1.474 63.591 62.100 0.029 0.000 1.145 216 T CB -1.435 67.416 68.868 -0.028 0.000 0.858 216 T HN 0.117 nan 8.240 nan 0.000 0.459 217 P HA -0.023 nan 4.420 nan 0.000 0.222 217 P C 1.329 178.561 177.300 -0.113 0.000 1.147 217 P CA 0.910 63.889 63.100 -0.203 0.000 0.790 217 P CB -0.028 31.387 31.700 -0.475 0.000 0.780 218 E N 0.452 120.627 120.200 -0.042 0.000 2.204 218 E HA -0.099 4.257 4.350 0.009 0.000 0.194 218 E C 1.900 178.499 176.600 -0.002 0.000 0.989 218 E CA 0.913 57.308 56.400 -0.008 0.000 0.824 218 E CB -0.427 29.287 29.700 0.024 0.000 0.756 218 E HN 0.526 nan 8.360 nan 0.000 0.477 219 I N -3.852 116.749 120.570 0.052 0.000 3.904 219 I HA 0.407 4.583 4.170 0.009 0.000 0.333 219 I C 0.992 177.189 176.117 0.135 0.000 1.361 219 I CA 0.357 61.724 61.300 0.113 0.000 1.116 219 I CB 0.132 38.329 38.000 0.328 0.000 1.028 219 I HN 0.000 nan 8.210 nan 0.000 0.398 220 G N 1.577 110.395 108.800 0.030 0.000 2.160 220 G HA2 -0.390 3.576 3.960 0.009 0.000 0.251 220 G HA3 -0.390 3.576 3.960 0.009 0.000 0.251 220 G C 0.453 175.334 174.900 -0.032 0.000 1.008 220 G CA 0.687 45.770 45.100 -0.028 0.000 0.724 220 G HN 0.626 nan 8.290 nan 0.000 0.514 221 Y N 0.138 120.352 120.300 -0.144 0.000 2.293 221 Y HA 0.412 4.968 4.550 0.009 0.000 0.291 221 Y C 1.628 177.199 175.900 -0.548 0.000 1.137 221 Y CA 1.770 59.732 58.100 -0.230 0.000 1.202 221 Y CB 0.184 38.538 38.460 -0.178 0.000 0.990 221 Y HN 0.366 nan 8.280 nan 0.000 0.537 222 M N 0.125 119.408 119.600 -0.528 0.000 2.518 222 M HA 0.279 4.765 4.480 0.009 0.000 0.300 222 M C -1.902 174.131 176.300 -0.445 0.000 1.175 222 M CA -1.921 52.868 55.300 -0.852 0.000 0.890 222 M CB 2.334 34.345 32.600 -0.981 0.000 1.710 222 M HN -0.263 nan 8.290 nan 0.000 0.453 223 P HA 0.104 nan 4.420 nan 0.000 0.242 223 P C 0.194 177.336 177.300 -0.263 0.000 1.197 223 P CA 0.660 63.558 63.100 -0.337 0.000 0.765 223 P CB 0.515 32.026 31.700 -0.314 0.000 0.936 224 G N -1.542 107.111 108.800 -0.246 0.000 2.489 224 G HA2 0.252 4.218 3.960 0.009 0.000 0.305 224 G HA3 0.252 4.218 3.960 0.009 0.000 0.305 224 G C -1.587 173.165 174.900 -0.247 0.000 1.311 224 G CA -0.573 44.419 45.100 -0.179 0.000 0.813 224 G HN -0.032 nan 8.290 nan 0.000 0.480 225 H N -0.320 118.731 119.070 -0.031 0.000 2.488 225 H HA 0.429 4.990 4.556 0.009 0.000 0.347 225 H C 0.386 175.696 175.328 -0.030 0.000 1.174 225 H CA -0.166 55.885 56.048 0.005 0.000 1.307 225 H CB 1.578 31.381 29.762 0.069 0.000 1.517 225 H HN 0.187 nan 8.280 nan 0.000 0.554 226 L N 0.951 122.200 121.223 0.044 0.000 2.467 226 L HA -0.024 4.322 4.340 0.009 0.000 0.270 226 L C 1.748 178.523 176.870 -0.158 0.000 1.205 226 L CA 0.049 54.783 54.840 -0.177 0.000 0.828 226 L CB 0.655 42.432 42.059 -0.471 0.000 1.101 226 L HN 0.756 nan 8.230 nan 0.000 0.479 227 T N -2.675 111.828 114.554 -0.084 0.000 3.107 227 T HA 0.079 4.434 4.350 0.009 0.000 0.249 227 T C -0.146 174.670 174.700 0.192 0.000 1.096 227 T CA -0.359 61.800 62.100 0.098 0.000 1.012 227 T CB 0.028 69.026 68.868 0.216 0.000 0.977 227 T HN 0.644 nan 8.240 nan 0.000 0.527 228 W N -0.595 120.546 121.300 -0.265 0.000 3.057 228 W HA 0.521 5.187 4.660 0.010 0.000 0.328 228 W C -2.720 173.544 176.519 -0.425 0.000 1.232 228 W CA -1.979 55.244 57.345 -0.204 0.000 1.187 228 W CB 0.201 29.652 29.460 -0.014 0.000 1.417 228 W HN -0.126 nan 8.180 nan 0.000 0.569 229 Y N 2.704 123.164 120.300 0.266 0.000 2.331 229 Y HA 0.241 4.796 4.550 0.008 0.000 0.334 229 Y C 1.268 177.336 175.900 0.279 0.000 0.960 229 Y CA -1.132 57.047 58.100 0.133 0.000 1.130 229 Y CB 1.273 39.808 38.460 0.125 0.000 1.164 229 Y HN 0.397 nan 8.280 nan 0.000 0.458 230 F N -0.120 119.854 119.950 0.039 0.000 2.365 230 F HA 0.133 4.665 4.527 0.009 0.000 0.300 230 F C 1.604 177.531 175.800 0.211 0.000 1.090 230 F CA 1.017 59.154 58.000 0.228 0.000 1.408 230 F CB -0.394 38.657 39.000 0.086 0.000 1.060 230 F HN 0.589 nan 8.300 nan 0.000 0.534 231 G N 1.765 110.223 108.800 -0.569 0.000 2.480 231 G HA2 -0.308 3.657 3.960 0.009 0.000 0.216 231 G HA3 -0.308 3.657 3.960 0.009 0.000 0.216 231 G C 1.466 176.277 174.900 -0.149 0.000 1.200 231 G CA 1.042 45.817 45.100 -0.542 0.000 0.782 231 G HN 0.640 nan 8.290 nan 0.000 0.554 232 E N 0.228 120.423 120.200 -0.008 0.000 2.153 232 E HA -0.132 4.224 4.350 0.009 0.000 0.194 232 E C 2.042 178.696 176.600 0.090 0.000 0.988 232 E CA 1.220 57.648 56.400 0.047 0.000 0.811 232 E CB -0.237 29.514 29.700 0.086 0.000 0.746 232 E HN 0.328 nan 8.360 nan 0.000 0.466 233 E N 1.408 121.707 120.200 0.164 0.000 2.051 233 E HA -0.113 4.242 4.350 0.009 0.000 0.192 233 E C 2.370 179.048 176.600 0.129 0.000 0.991 233 E CA 0.767 57.273 56.400 0.176 0.000 0.799 233 E CB -0.361 29.511 29.700 0.287 0.000 0.748 233 E HN 0.384 nan 8.360 nan 0.000 0.449 234 L N 0.765 122.066 121.223 0.129 0.000 2.079 234 L HA -0.204 4.141 4.340 0.009 0.000 0.210 234 L C 2.418 179.333 176.870 0.075 0.000 1.081 234 L CA 1.301 56.212 54.840 0.119 0.000 0.752 234 L CB -0.312 41.814 42.059 0.112 0.000 0.896 234 L HN 0.104 nan 8.230 nan 0.000 0.433 235 K N 0.033 120.457 120.400 0.041 0.000 2.148 235 K HA -0.153 4.172 4.320 0.009 0.000 0.204 235 K C 2.046 178.667 176.600 0.035 0.000 1.050 235 K CA 1.079 57.383 56.287 0.028 0.000 0.942 235 K CB -0.009 32.495 32.500 0.007 0.000 0.724 235 K HN 0.278 nan 8.250 nan 0.000 0.446 236 K N 0.457 120.884 120.400 0.044 0.000 2.217 236 K HA -0.007 4.319 4.320 0.009 0.000 0.202 236 K C 1.801 178.419 176.600 0.031 0.000 1.051 236 K CA 0.732 57.042 56.287 0.038 0.000 0.952 236 K CB 0.048 32.576 32.500 0.047 0.000 0.736 236 K HN 0.120 nan 8.250 nan 0.000 0.453 237 M N 0.031 119.655 119.600 0.040 0.000 2.628 237 M HA 0.029 4.515 4.480 0.009 0.000 0.232 237 M C 0.102 176.425 176.300 0.038 0.000 1.128 237 M CA 0.564 55.882 55.300 0.030 0.000 1.040 237 M CB 0.365 32.994 32.600 0.048 0.000 1.608 237 M HN 0.373 nan 8.290 nan 0.000 0.507 238 G N 1.503 110.327 108.800 0.041 0.000 2.142 238 G HA2 -0.224 3.742 3.960 0.009 0.000 0.225 238 G HA3 -0.224 3.742 3.960 0.009 0.000 0.225 238 G C -0.172 174.764 174.900 0.059 0.000 1.015 238 G CA 0.015 45.140 45.100 0.042 0.000 0.716 238 G HN 0.471 nan 8.290 nan 0.000 0.508 239 M N -0.291 119.351 119.600 0.070 0.000 2.578 239 M HA 0.450 4.935 4.480 0.009 0.000 0.321 239 M C -0.081 176.258 176.300 0.065 0.000 1.182 239 M CA -0.928 54.428 55.300 0.093 0.000 0.965 239 M CB 1.844 34.523 32.600 0.131 0.000 1.694 239 M HN 0.135 nan 8.290 nan 0.000 0.461 240 N N 1.980 120.722 118.700 0.070 0.000 2.392 240 N HA 0.509 5.255 4.740 0.009 0.000 0.283 240 N C -1.752 173.772 175.510 0.023 0.000 1.003 240 N CA -0.323 52.746 53.050 0.032 0.000 0.892 240 N CB 0.904 39.403 38.487 0.020 0.000 1.193 240 N HN 0.566 nan 8.380 nan 0.000 0.487 241 I N 5.361 125.921 120.570 -0.017 0.000 2.330 241 I HA 0.222 4.398 4.170 0.009 0.000 0.289 241 I C 1.549 177.621 176.117 -0.075 0.000 1.001 241 I CA -0.602 60.672 61.300 -0.043 0.000 1.193 241 I CB 1.234 39.185 38.000 -0.081 0.000 1.345 241 I HN 0.672 nan 8.210 nan 0.000 0.461 242 I N 3.348 123.853 120.570 -0.108 0.000 3.111 242 I HA 0.034 4.209 4.170 0.009 0.000 0.272 242 I C 0.487 176.532 176.117 -0.119 0.000 1.268 242 I CA 0.371 61.587 61.300 -0.141 0.000 1.467 242 I CB -0.308 37.536 38.000 -0.261 0.000 1.087 242 I HN 0.575 nan 8.210 nan 0.000 0.467 243 N N 1.737 120.372 118.700 -0.108 0.000 2.292 243 N HA 0.172 4.918 4.740 0.009 0.000 0.303 243 N C -0.841 174.602 175.510 -0.113 0.000 1.140 243 N CA -0.367 52.621 53.050 -0.103 0.000 0.788 243 N CB 1.827 40.257 38.487 -0.096 0.000 1.361 243 N HN 0.201 nan 8.380 nan 0.000 0.489 244 D N -1.734 118.597 120.400 -0.114 0.000 2.540 244 D HA 0.146 4.791 4.640 0.009 0.000 0.229 244 D C -0.898 175.315 176.300 -0.146 0.000 1.250 244 D CA -0.094 53.831 54.000 -0.126 0.000 0.817 244 D CB -0.064 40.674 40.800 -0.103 0.000 1.060 244 D HN 0.614 nan 8.370 nan 0.000 0.508 245 D N -0.594 119.713 120.400 -0.154 0.000 2.652 245 D HA 0.446 5.091 4.640 0.009 0.000 0.285 245 D C -0.741 175.440 176.300 -0.197 0.000 1.173 245 D CA -0.797 53.100 54.000 -0.172 0.000 0.981 245 D CB 0.797 41.522 40.800 -0.124 0.000 1.440 245 D HN -0.013 nan 8.370 nan 0.000 0.485 246 I N 0.349 120.799 120.570 -0.200 0.000 2.382 246 I HA 0.350 4.526 4.170 0.009 0.000 0.286 246 I C 0.269 176.296 176.117 -0.149 0.000 1.002 246 I CA -0.402 60.790 61.300 -0.180 0.000 1.135 246 I CB 1.922 39.797 38.000 -0.210 0.000 1.288 246 I HN 0.692 nan 8.210 nan 0.000 0.448 247 T N -0.063 114.431 114.554 -0.100 0.000 3.058 247 T HA 0.266 4.622 4.350 0.009 0.000 0.278 247 T C 1.157 175.831 174.700 -0.043 0.000 0.974 247 T CA 0.303 62.346 62.100 -0.095 0.000 0.893 247 T CB 0.808 69.637 68.868 -0.064 0.000 1.138 247 T HN 0.874 nan 8.240 nan 0.000 0.529 248 G N 2.044 110.863 108.800 0.031 0.000 2.137 248 G HA2 -0.237 3.728 3.960 0.009 0.000 0.237 248 G HA3 -0.237 3.728 3.960 0.009 0.000 0.237 248 G C 0.063 175.012 174.900 0.083 0.000 1.002 248 G CA -0.165 45.010 45.100 0.125 0.000 0.702 248 G HN 0.688 nan 8.290 nan 0.000 0.515 249 R N -0.707 119.825 120.500 0.053 0.000 2.577 249 R HA 0.654 4.999 4.340 0.009 0.000 0.269 249 R C 0.639 176.984 176.300 0.075 0.000 1.084 249 R CA 0.164 56.296 56.100 0.053 0.000 1.163 249 R CB 1.395 31.715 30.300 0.033 0.000 1.100 249 R HN 0.652 nan 8.270 nan 0.000 0.547 250 V N -1.460 118.506 119.914 0.086 0.000 3.040 250 V HA 0.599 4.725 4.120 0.009 0.000 0.312 250 V C -1.068 175.130 176.094 0.173 0.000 1.115 250 V CA -0.902 61.464 62.300 0.109 0.000 0.998 250 V CB 1.942 33.806 31.823 0.067 0.000 1.042 250 V HN 0.868 nan 8.190 nan 0.000 0.433 251 H N 0.950 120.054 119.070 0.057 0.000 2.961 251 H HA 0.723 5.284 4.556 0.008 0.000 0.371 251 H C -1.155 174.220 175.328 0.077 0.000 1.190 251 H CA -0.483 55.601 56.048 0.060 0.000 1.138 251 H CB 2.245 32.045 29.762 0.063 0.000 1.816 251 H HN 1.028 nan 8.280 nan 0.000 0.551 252 K N 2.658 122.704 120.400 -0.590 0.000 2.443 252 K HA 0.338 4.663 4.320 0.009 0.000 0.252 252 K C -1.724 174.651 176.600 -0.376 0.000 0.933 252 K CA -0.725 55.375 56.287 -0.311 0.000 0.792 252 K CB 1.368 33.779 32.500 -0.148 0.000 1.185 252 K HN 0.588 nan 8.250 nan 0.000 0.425 253 D N 4.467 124.819 120.400 -0.079 0.000 2.363 253 D HA 0.339 4.984 4.640 0.009 0.000 0.258 253 D C -0.158 176.189 176.300 0.079 0.000 1.259 253 D CA -0.043 53.956 54.000 -0.001 0.000 0.921 253 D CB 0.359 41.241 40.800 0.138 0.000 1.201 253 D HN 0.852 nan 8.370 nan 0.000 0.524 254 R N 1.508 122.012 120.500 0.007 0.000 4.030 254 R HA -0.247 4.098 4.340 0.009 0.000 0.294 254 R C 0.398 176.721 176.300 0.037 0.000 0.243 254 R CA 1.806 57.913 56.100 0.013 0.000 1.002 254 R CB -0.773 29.542 30.300 0.024 0.000 1.009 254 R HN 0.309 nan 8.270 nan 0.000 0.555 255 K N 0.818 121.223 120.400 0.007 0.000 2.437 255 K HA 0.206 4.531 4.320 0.009 0.000 0.205 255 K C -0.492 176.178 176.600 0.117 0.000 1.026 255 K CA -0.179 56.070 56.287 -0.063 0.000 1.153 255 K CB 0.368 32.531 32.500 -0.563 0.000 0.863 255 K HN 0.073 nan 8.250 nan 0.000 0.502 256 L N 2.179 123.486 121.223 0.140 0.000 2.259 256 L HA 0.314 4.659 4.340 0.009 0.000 0.288 256 L C -1.026 175.944 176.870 0.167 0.000 1.051 256 L CA -0.352 54.561 54.840 0.122 0.000 0.824 256 L CB 0.287 42.403 42.059 0.094 0.000 1.206 256 L HN -0.004 nan 8.230 nan 0.000 0.429 257 L N 5.353 126.686 121.223 0.183 0.000 2.313 257 L HA 0.738 5.083 4.340 0.009 0.000 0.283 257 L C 0.139 177.115 176.870 0.177 0.000 1.013 257 L CA -0.494 54.435 54.840 0.148 0.000 0.816 257 L CB 1.630 43.749 42.059 0.100 0.000 1.236 257 L HN 0.669 nan 8.230 nan 0.000 0.419 258 T N -0.669 113.992 114.554 0.179 0.000 2.865 258 T HA 0.875 5.231 4.350 0.009 0.000 0.294 258 T C -0.236 174.560 174.700 0.160 0.000 1.119 258 T CA -0.788 61.430 62.100 0.198 0.000 1.007 258 T CB 2.311 71.326 68.868 0.245 0.000 1.225 258 T HN 0.689 nan 8.240 nan 0.000 0.515 259 G N -0.434 108.456 108.800 0.149 0.000 2.619 259 G HA2 0.537 4.503 3.960 0.009 0.000 0.296 259 G HA3 0.537 4.503 3.960 0.009 0.000 0.296 259 G C -0.245 174.728 174.900 0.122 0.000 1.334 259 G CA -0.594 44.580 45.100 0.123 0.000 0.934 259 G HN 0.745 nan 8.290 nan 0.000 0.476 260 D N -1.657 118.809 120.400 0.110 0.000 2.354 260 D HA 0.158 4.804 4.640 0.009 0.000 0.209 260 D C 1.086 177.491 176.300 0.176 0.000 1.015 260 D CA 0.884 54.947 54.000 0.106 0.000 0.867 260 D CB 0.339 41.164 40.800 0.040 0.000 0.933 260 D HN 0.673 nan 8.370 nan 0.000 0.520 261 S N -2.088 113.721 115.700 0.183 0.000 2.671 261 S HA 0.314 4.789 4.470 0.009 0.000 0.270 261 S C -2.535 172.107 174.600 0.070 0.000 1.166 261 S CA -0.672 57.663 58.200 0.226 0.000 0.868 261 S CB 1.111 64.544 63.200 0.389 0.000 1.190 261 S HN -0.153 nan 8.310 nan 0.000 0.494 262 P HA 0.085 nan 4.420 nan 0.000 0.221 262 P C 1.139 178.317 177.300 -0.204 0.000 1.150 262 P CA 0.984 63.889 63.100 -0.324 0.000 0.800 262 P CB -0.341 30.946 31.700 -0.688 0.000 0.787 263 F N 0.823 120.786 119.950 0.022 0.000 2.451 263 F HA 0.005 4.537 4.527 0.009 0.000 0.299 263 F C 2.424 178.240 175.800 0.025 0.000 1.101 263 F CA 1.027 59.050 58.000 0.038 0.000 1.436 263 F CB -0.951 38.081 39.000 0.054 0.000 1.074 263 F HN -0.023 nan 8.300 nan 0.000 0.553 264 A N -0.480 122.441 122.820 0.169 0.000 2.308 264 A HA 0.463 4.789 4.320 0.009 0.000 0.217 264 A C 2.186 179.805 177.584 0.058 0.000 1.216 264 A CA 0.652 52.754 52.037 0.109 0.000 0.864 264 A CB -0.698 18.368 19.000 0.110 0.000 0.902 264 A HN 0.211 nan 8.150 nan 0.000 0.499 265 A N 1.265 124.106 122.820 0.036 0.000 1.883 265 A HA -0.248 4.078 4.320 0.009 0.000 0.217 265 A C 1.942 179.533 177.584 0.012 0.000 1.186 265 A CA 2.109 54.161 52.037 0.026 0.000 0.624 265 A CB -0.681 18.329 19.000 0.016 0.000 0.822 265 A HN 0.588 nan 8.150 nan 0.000 0.444 266 N N 0.009 118.723 118.700 0.023 0.000 2.120 266 N HA -0.067 4.678 4.740 0.009 0.000 0.188 266 N C 1.699 177.157 175.510 -0.085 0.000 1.024 266 N CA 1.911 54.981 53.050 0.033 0.000 0.852 266 N CB -0.344 38.186 38.487 0.072 0.000 1.003 266 N HN 0.362 nan 8.380 nan 0.000 0.424 267 A N 0.056 122.851 122.820 -0.042 0.000 1.930 267 A HA -0.043 4.282 4.320 0.009 0.000 0.217 267 A C 2.080 179.605 177.584 -0.099 0.000 1.175 267 A CA 1.038 53.039 52.037 -0.059 0.000 0.627 267 A CB -0.789 18.211 19.000 0.000 0.000 0.815 267 A HN 0.386 nan 8.150 nan 0.000 0.443 268 L N 0.135 121.313 121.223 -0.074 0.000 2.141 268 L HA 0.021 4.366 4.340 0.009 0.000 0.209 268 L C 2.293 179.056 176.870 -0.179 0.000 1.094 268 L CA 1.980 56.771 54.840 -0.081 0.000 0.763 268 L CB -0.992 41.053 42.059 -0.023 0.000 0.908 268 L HN 0.295 nan 8.230 nan 0.000 0.437 269 G N -0.669 107.976 108.800 -0.258 0.000 2.414 269 G HA2 -0.256 3.710 3.960 0.009 0.000 0.215 269 G HA3 -0.256 3.710 3.960 0.009 0.000 0.215 269 G C 1.668 176.283 174.900 -0.476 0.000 1.188 269 G CA 0.798 45.673 45.100 -0.375 0.000 0.783 269 G HN 0.392 nan 8.290 nan 0.000 0.537 270 K N -0.318 119.715 120.400 -0.611 0.000 2.009 270 K HA -0.061 4.264 4.320 0.009 0.000 0.210 270 K C 2.379 178.909 176.600 -0.116 0.000 1.049 270 K CA 1.247 57.377 56.287 -0.262 0.000 0.929 270 K CB -0.424 31.974 32.500 -0.171 0.000 0.714 270 K HN 0.251 nan 8.250 nan 0.000 0.440 271 L N 1.164 122.312 121.223 -0.125 0.000 2.012 271 L HA -0.194 4.152 4.340 0.009 0.000 0.210 271 L C 2.220 179.010 176.870 -0.133 0.000 1.073 271 L CA 2.090 56.879 54.840 -0.086 0.000 0.748 271 L CB -0.765 41.258 42.059 -0.060 0.000 0.891 271 L HN 0.176 nan 8.230 nan 0.000 0.431 272 A N -0.520 122.181 122.820 -0.199 0.000 1.877 272 A HA -0.079 4.246 4.320 0.009 0.000 0.216 272 A C 2.458 179.811 177.584 -0.385 0.000 1.186 272 A CA 1.976 53.825 52.037 -0.314 0.000 0.620 272 A CB -1.273 17.521 19.000 -0.343 0.000 0.822 272 A HN 0.619 nan 8.150 nan 0.000 0.443 273 A N -0.614 122.027 122.820 -0.299 0.000 1.877 273 A HA -0.242 4.084 4.320 0.009 0.000 0.216 273 A C 2.251 179.728 177.584 -0.179 0.000 1.186 273 A CA 1.962 53.812 52.037 -0.312 0.000 0.620 273 A CB -0.727 18.052 19.000 -0.368 0.000 0.822 273 A HN 0.693 nan 8.150 nan 0.000 0.443 274 Q N -0.743 119.025 119.800 -0.054 0.000 2.030 274 Q HA -0.246 4.099 4.340 0.009 0.000 0.204 274 Q C 1.904 177.889 176.000 -0.025 0.000 0.986 274 Q CA 1.898 57.716 55.803 0.024 0.000 0.843 274 Q CB -0.220 28.548 28.738 0.049 0.000 0.904 274 Q HN 0.609 nan 8.270 nan 0.000 0.420 275 E N 0.243 120.389 120.200 -0.090 0.000 2.077 275 E HA -0.186 4.170 4.350 0.009 0.000 0.193 275 E C 2.056 178.563 176.600 -0.154 0.000 0.989 275 E CA 1.471 57.829 56.400 -0.070 0.000 0.800 275 E CB -0.266 29.398 29.700 -0.060 0.000 0.746 275 E HN 0.548 nan 8.360 nan 0.000 0.452 276 M N 0.098 119.413 119.600 -0.476 0.000 2.200 276 M HA -0.083 4.403 4.480 0.009 0.000 0.265 276 M C 2.450 178.771 176.300 0.036 0.000 1.066 276 M CA 0.943 55.937 55.300 -0.510 0.000 1.127 276 M CB -0.221 31.766 32.600 -1.021 0.000 1.379 276 M HN 0.048 nan 8.290 nan 0.000 0.420 277 L N -0.072 121.185 121.223 0.057 0.000 2.017 277 L HA -0.179 4.166 4.340 0.009 0.000 0.208 277 L C 2.839 179.828 176.870 0.199 0.000 1.073 277 L CA 1.287 56.247 54.840 0.201 0.000 0.745 277 L CB -0.820 41.330 42.059 0.153 0.000 0.894 277 L HN 0.297 nan 8.230 nan 0.000 0.432 278 A N -0.208 122.697 122.820 0.142 0.000 1.978 278 A HA -0.179 4.146 4.320 0.009 0.000 0.220 278 A C 2.449 180.121 177.584 0.148 0.000 1.170 278 A CA 1.796 53.912 52.037 0.131 0.000 0.636 278 A CB -0.598 18.464 19.000 0.104 0.000 0.810 278 A HN 0.442 nan 8.150 nan 0.000 0.448 279 A N -2.000 120.946 122.820 0.211 0.000 1.930 279 A HA 0.082 4.408 4.320 0.009 0.000 0.215 279 A C 1.642 179.251 177.584 0.042 0.000 1.176 279 A CA 1.033 53.172 52.037 0.169 0.000 0.632 279 A CB -0.476 18.746 19.000 0.369 0.000 0.819 279 A HN 0.539 nan 8.150 nan 0.000 0.445 280 Y N -0.629 119.755 120.300 0.140 0.000 2.532 280 Y HA 0.570 5.125 4.550 0.009 0.000 0.283 280 Y C 0.813 176.805 175.900 0.154 0.000 1.181 280 Y CA 0.290 58.468 58.100 0.130 0.000 1.256 280 Y CB -0.119 38.366 38.460 0.041 0.000 1.112 280 Y HN 0.437 nan 8.280 nan 0.000 0.521 281 A N 0.000 122.946 122.820 0.209 0.000 2.254 281 A HA 0.000 4.325 4.320 0.009 0.000 0.244 281 A CA 0.000 52.131 52.037 0.156 0.000 0.836 281 A CB 0.000 19.107 19.000 0.179 0.000 0.831 281 A HN 0.000 nan 8.150 nan 0.000 0.486