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 3dxu_1_A DATA FIRST_RESID 11 DATA SEQUENCE AQNPNCNIMI FHPTKEEFND FDKYIAYMES QGAHRAGLAK IIPPKEWKAR DATA SEQUENCE ETYDNISEIL IATPLQQVAS GRAGVFTQYH KKKKAMTVGE YRHLANSKKY DATA SEQUENCE QTPPHQNFED LERKYWKNRI YNSPIYGADI SGSLFDENTK QWNLGHLGTI DATA SEQUENCE QDLLEKECGV VIEGVNTPYL YFGMWKTTFA WHTEDMDLYS INYLHLGEPK DATA SEQUENCE TWYVVPPEHG QRLERLAREL FPGSSRGcGA FLRHKVALIS PTVLKENGIP DATA SEQUENCE FNRITQEAGE FMVTFPYGYH AGFNHGFNCA EAINFATPRW IDYGKMASQC DATA SEQUENCE ScGEARVTFS MDAFVRILQP ERYDLWKRGQ D 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.571 177.584 -0.022 0.000 1.274 11 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 11 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 12 Q N 1.448 121.231 119.800 -0.029 0.000 2.259 12 Q HA 0.284 4.636 4.340 0.020 0.000 0.246 12 Q C 0.271 176.229 176.000 -0.071 0.000 0.920 12 Q CA -0.089 55.689 55.803 -0.042 0.000 0.895 12 Q CB 1.023 29.739 28.738 -0.036 0.000 1.220 12 Q HN 1.003 nan 8.270 nan 0.000 0.439 13 N N 1.623 120.283 118.700 -0.067 0.000 2.714 13 N HA -0.147 4.605 4.740 0.020 0.000 0.253 13 N C -1.939 173.526 175.510 -0.075 0.000 1.024 13 N CA 0.334 53.336 53.050 -0.080 0.000 0.726 13 N CB -0.335 38.084 38.487 -0.113 0.000 0.908 13 N HN 0.389 nan 8.380 nan 0.000 0.542 14 P HA -0.039 nan 4.420 nan 0.000 0.231 14 P C 0.686 177.970 177.300 -0.026 0.000 1.158 14 P CA 0.897 63.976 63.100 -0.035 0.000 0.763 14 P CB 0.226 31.913 31.700 -0.023 0.000 0.805 15 N N -1.269 117.411 118.700 -0.033 0.000 2.282 15 N HA 0.023 4.775 4.740 0.020 0.000 0.185 15 N C -0.002 175.492 175.510 -0.027 0.000 1.099 15 N CA 0.026 53.060 53.050 -0.028 0.000 0.878 15 N CB -0.438 38.029 38.487 -0.033 0.000 0.993 15 N HN -0.086 nan 8.380 nan 0.000 0.481 16 C N 1.296 120.571 119.300 -0.041 0.000 4.268 16 C HA -0.196 4.276 4.460 0.020 0.000 0.299 16 C C 0.084 175.057 174.990 -0.029 0.000 1.429 16 C CA -0.498 58.493 59.018 -0.044 0.000 2.018 16 C CB -2.993 24.745 27.740 -0.004 0.000 1.277 16 C HN 0.395 nan 8.230 nan 0.000 0.767 17 N N 0.182 118.860 118.700 -0.038 0.000 2.503 17 N HA 0.578 5.330 4.740 0.020 0.000 0.267 17 N C 0.162 175.659 175.510 -0.022 0.000 1.214 17 N CA -0.267 52.767 53.050 -0.027 0.000 0.959 17 N CB 0.454 38.921 38.487 -0.033 0.000 1.142 17 N HN 0.482 nan 8.380 nan 0.000 0.455 18 I N 2.091 122.659 120.570 -0.004 0.000 2.452 18 I HA 0.057 4.239 4.170 0.020 0.000 0.287 18 I C 0.486 176.589 176.117 -0.023 0.000 1.079 18 I CA 0.300 61.604 61.300 0.008 0.000 1.387 18 I CB 0.246 38.257 38.000 0.018 0.000 1.404 18 I HN 0.243 nan 8.210 nan 0.000 0.522 19 M N 7.113 126.703 119.600 -0.018 0.000 2.363 19 M HA 0.512 5.004 4.480 0.020 0.000 0.343 19 M C -0.643 175.553 176.300 -0.172 0.000 1.165 19 M CA -0.429 54.779 55.300 -0.153 0.000 1.046 19 M CB 1.794 34.280 32.600 -0.190 0.000 1.648 19 M HN 0.380 nan 8.290 nan 0.000 0.452 20 I N 2.234 122.613 120.570 -0.317 0.000 2.404 20 I HA 0.432 4.614 4.170 0.020 0.000 0.293 20 I C -1.164 174.699 176.117 -0.424 0.000 0.992 20 I CA -0.388 60.775 61.300 -0.228 0.000 1.149 20 I CB 1.190 39.120 38.000 -0.116 0.000 1.315 20 I HN 0.475 nan 8.210 nan 0.000 0.446 21 F N 3.808 123.747 119.950 -0.018 0.000 2.480 21 F HA 0.433 4.974 4.527 0.022 0.000 0.329 21 F C 0.576 176.279 175.800 -0.162 0.000 1.091 21 F CA -0.489 57.562 58.000 0.085 0.000 0.972 21 F CB 1.197 40.377 39.000 0.299 0.000 1.150 21 F HN 0.391 nan 8.300 nan 0.000 0.467 22 H N 2.655 121.852 119.070 0.211 0.000 2.317 22 H HA 0.206 4.775 4.556 0.021 0.000 0.231 22 H C -2.396 172.922 175.328 -0.017 0.000 1.442 22 H CA -1.551 54.518 56.048 0.036 0.000 1.336 22 H CB 0.235 30.001 29.762 0.007 0.000 1.533 22 H HN 0.330 nan 8.280 nan 0.000 0.522 23 P HA -0.043 nan 4.420 nan 0.000 0.268 23 P C 0.681 177.842 177.300 -0.233 0.000 1.204 23 P CA 0.007 62.962 63.100 -0.243 0.000 0.768 23 P CB 0.962 32.217 31.700 -0.742 0.000 0.842 24 T N -0.258 114.224 114.554 -0.121 0.000 2.795 24 T HA 0.038 4.400 4.350 0.020 0.000 0.314 24 T C 1.372 175.997 174.700 -0.124 0.000 1.069 24 T CA -0.405 61.633 62.100 -0.102 0.000 1.071 24 T CB 0.601 69.444 68.868 -0.043 0.000 0.988 24 T HN 0.176 nan 8.240 nan 0.000 0.543 25 K N 1.058 121.412 120.400 -0.078 0.000 2.034 25 K HA -0.200 4.132 4.320 0.020 0.000 0.214 25 K C 2.130 178.756 176.600 0.042 0.000 1.051 25 K CA 2.164 58.445 56.287 -0.009 0.000 0.931 25 K CB -0.783 31.727 32.500 0.017 0.000 0.715 25 K HN 0.828 nan 8.250 nan 0.000 0.446 26 E N 0.208 120.420 120.200 0.020 0.000 2.051 26 E HA -0.155 4.207 4.350 0.020 0.000 0.192 26 E C 1.934 178.553 176.600 0.032 0.000 0.991 26 E CA 1.722 58.139 56.400 0.029 0.000 0.799 26 E CB -0.153 29.556 29.700 0.014 0.000 0.748 26 E HN 0.478 nan 8.360 nan 0.000 0.449 27 E N -0.342 119.861 120.200 0.006 0.000 2.268 27 E HA -0.121 4.241 4.350 0.020 0.000 0.195 27 E C 1.284 177.870 176.600 -0.024 0.000 0.995 27 E CA 0.365 56.772 56.400 0.010 0.000 0.836 27 E CB -0.102 29.597 29.700 -0.001 0.000 0.763 27 E HN 0.170 nan 8.360 nan 0.000 0.491 28 F N 1.395 121.177 119.950 -0.280 0.000 2.748 28 F HA 0.044 4.587 4.527 0.027 0.000 0.299 28 F C 1.586 177.376 175.800 -0.016 0.000 1.154 28 F CA 0.419 58.212 58.000 -0.344 0.000 1.446 28 F CB 0.057 38.764 39.000 -0.487 0.000 1.112 28 F HN -0.100 nan 8.300 nan 0.000 0.584 29 N N -0.157 118.604 118.700 0.101 0.000 2.457 29 N HA -0.092 4.660 4.740 0.020 0.000 0.180 29 N C -0.430 175.112 175.510 0.052 0.000 1.050 29 N CA 0.632 53.729 53.050 0.079 0.000 0.906 29 N CB -0.024 38.506 38.487 0.072 0.000 0.968 29 N HN 0.049 nan 8.380 nan 0.000 0.445 30 D N -0.815 119.625 120.400 0.067 0.000 2.421 30 D HA 0.019 4.671 4.640 0.020 0.000 0.254 30 D C 0.289 176.614 176.300 0.042 0.000 1.238 30 D CA -0.544 53.478 54.000 0.038 0.000 0.919 30 D CB -0.011 40.806 40.800 0.029 0.000 1.152 30 D HN -0.071 nan 8.370 nan 0.000 0.552 31 F N 3.433 123.235 119.950 -0.247 0.000 2.069 31 F HA -0.199 4.353 4.527 0.043 0.000 0.298 31 F C 1.460 177.042 175.800 -0.363 0.000 1.113 31 F CA 1.747 59.434 58.000 -0.522 0.000 1.214 31 F CB 0.295 38.727 39.000 -0.948 0.000 0.978 31 F HN 0.283 nan 8.300 nan 0.000 0.474 32 D N 0.291 120.549 120.400 -0.237 0.000 2.117 32 D HA -0.210 4.442 4.640 0.020 0.000 0.197 32 D C 2.177 178.366 176.300 -0.185 0.000 0.987 32 D CA 1.448 55.298 54.000 -0.250 0.000 0.829 32 D CB -0.518 40.218 40.800 -0.106 0.000 0.961 32 D HN 0.330 nan 8.370 nan 0.000 0.460 33 K N -0.515 119.834 120.400 -0.084 0.000 2.032 33 K HA -0.214 4.118 4.320 0.020 0.000 0.209 33 K C 2.231 178.837 176.600 0.010 0.000 1.048 33 K CA 1.040 57.318 56.287 -0.016 0.000 0.927 33 K CB -0.259 32.258 32.500 0.029 0.000 0.712 33 K HN 0.082 nan 8.250 nan 0.000 0.441 34 Y N 0.950 121.190 120.300 -0.100 0.000 2.242 34 Y HA -0.172 4.389 4.550 0.018 0.000 0.291 34 Y C 1.825 177.647 175.900 -0.129 0.000 1.137 34 Y CA 1.113 59.192 58.100 -0.035 0.000 1.181 34 Y CB 0.082 38.590 38.460 0.080 0.000 0.989 34 Y HN 0.062 nan 8.280 nan 0.000 0.527 35 I N -0.020 120.376 120.570 -0.290 0.000 2.163 35 I HA -0.338 3.844 4.170 0.020 0.000 0.243 35 I C 2.614 178.620 176.117 -0.184 0.000 1.085 35 I CA 1.653 62.763 61.300 -0.317 0.000 1.347 35 I CB -1.979 35.715 38.000 -0.510 0.000 1.044 35 I HN 0.277 nan 8.210 nan 0.000 0.408 36 A N 0.037 122.766 122.820 -0.152 0.000 1.902 36 A HA -0.277 4.055 4.320 0.020 0.000 0.217 36 A C 2.404 179.917 177.584 -0.120 0.000 1.181 36 A CA 1.573 53.553 52.037 -0.095 0.000 0.623 36 A CB -1.172 17.795 19.000 -0.055 0.000 0.818 36 A HN 0.514 nan 8.150 nan 0.000 0.443 37 Y N 0.110 120.251 120.300 -0.266 0.000 2.097 37 Y HA -0.269 4.292 4.550 0.018 0.000 0.282 37 Y C 2.359 178.031 175.900 -0.379 0.000 1.152 37 Y CA 2.325 60.235 58.100 -0.317 0.000 1.136 37 Y CB -0.342 37.865 38.460 -0.421 0.000 0.975 37 Y HN 0.282 nan 8.280 nan 0.000 0.498 38 M N 0.292 119.421 119.600 -0.784 0.000 2.089 38 M HA -0.300 4.192 4.480 0.020 0.000 0.257 38 M C 1.985 178.074 176.300 -0.352 0.000 1.071 38 M CA 2.298 57.093 55.300 -0.842 0.000 1.096 38 M CB -0.386 31.734 32.600 -0.800 0.000 1.330 38 M HN 0.365 nan 8.290 nan 0.000 0.403 39 E N -0.255 119.825 120.200 -0.200 0.000 2.152 39 E HA -0.132 4.230 4.350 0.020 0.000 0.192 39 E C 2.072 178.638 176.600 -0.057 0.000 0.983 39 E CA 1.445 57.801 56.400 -0.075 0.000 0.818 39 E CB -0.169 29.407 29.700 -0.206 0.000 0.758 39 E HN 0.581 nan 8.360 nan 0.000 0.467 40 S N 1.020 116.622 115.700 -0.163 0.000 2.419 40 S HA -0.147 4.335 4.470 0.020 0.000 0.233 40 S C 1.733 176.256 174.600 -0.129 0.000 1.016 40 S CA 0.772 58.897 58.200 -0.125 0.000 0.974 40 S CB -0.002 63.124 63.200 -0.124 0.000 0.786 40 S HN 0.113 nan 8.310 nan 0.000 0.492 41 Q N 0.605 120.281 119.800 -0.206 0.000 2.320 41 Q HA 0.290 4.642 4.340 0.020 0.000 0.201 41 Q C 1.407 177.377 176.000 -0.049 0.000 0.910 41 Q CA 0.620 56.350 55.803 -0.122 0.000 0.946 41 Q CB -0.052 28.619 28.738 -0.112 0.000 1.062 41 Q HN 0.817 nan 8.270 nan 0.000 0.503 42 G N 0.567 109.350 108.800 -0.029 0.000 2.143 42 G HA2 -0.350 3.622 3.960 0.020 0.000 0.249 42 G HA3 -0.350 3.622 3.960 0.020 0.000 0.249 42 G C 0.997 175.735 174.900 -0.271 0.000 0.981 42 G CA 0.528 45.538 45.100 -0.150 0.000 0.665 42 G HN 0.481 nan 8.290 nan 0.000 0.528 43 A N 0.718 123.480 122.820 -0.097 0.000 1.972 43 A HA -0.017 4.315 4.320 0.020 0.000 0.219 43 A C 2.037 179.302 177.584 -0.531 0.000 1.169 43 A CA 2.157 54.129 52.037 -0.109 0.000 0.635 43 A CB -0.732 18.374 19.000 0.176 0.000 0.810 43 A HN 1.226 nan 8.150 nan 0.000 0.446 44 H N -0.774 117.728 119.070 -0.948 0.000 2.518 44 H HA 0.007 4.575 4.556 0.020 0.000 0.289 44 H C 1.656 176.646 175.328 -0.565 0.000 1.051 44 H CA 1.142 56.318 56.048 -1.453 0.000 1.280 44 H CB -0.441 28.695 29.762 -1.044 0.000 1.380 44 H HN 0.417 nan 8.280 nan 0.000 0.566 45 R N 0.811 120.853 120.500 -0.762 0.000 2.120 45 R HA 0.033 4.385 4.340 0.020 0.000 0.234 45 R C 2.452 178.648 176.300 -0.173 0.000 1.123 45 R CA 1.051 56.903 56.100 -0.413 0.000 0.975 45 R CB -0.350 29.723 30.300 -0.378 0.000 0.866 45 R HN 0.465 nan 8.270 nan 0.000 0.446 46 A N -0.162 122.571 122.820 -0.145 0.000 1.969 46 A HA 0.058 4.390 4.320 0.020 0.000 0.218 46 A C 1.732 179.356 177.584 0.065 0.000 1.169 46 A CA 1.711 53.741 52.037 -0.013 0.000 0.635 46 A CB -0.255 18.751 19.000 0.010 0.000 0.810 46 A HN 0.463 nan 8.150 nan 0.000 0.445 47 G N -2.926 105.914 108.800 0.066 0.000 2.213 47 G HA2 -0.076 3.896 3.960 0.020 0.000 0.236 47 G HA3 -0.076 3.896 3.960 0.020 0.000 0.236 47 G C -0.103 174.988 174.900 0.318 0.000 0.991 47 G CA 0.379 45.594 45.100 0.191 0.000 0.629 47 G HN 1.308 nan 8.290 nan 0.000 0.517 48 L N 0.136 121.535 121.223 0.294 0.000 2.513 48 L HA 0.868 5.220 4.340 0.020 0.000 0.261 48 L C -0.521 176.487 176.870 0.231 0.000 0.945 48 L CA 0.018 54.955 54.840 0.162 0.000 0.848 48 L CB 1.790 43.830 42.059 -0.032 0.000 1.334 48 L HN 1.202 nan 8.230 nan 0.000 0.407 49 A N 3.819 126.792 122.820 0.255 0.000 2.413 49 A HA 0.791 5.122 4.320 0.020 0.000 0.307 49 A C -1.396 176.259 177.584 0.119 0.000 1.087 49 A CA -0.716 51.489 52.037 0.280 0.000 0.750 49 A CB 1.647 20.985 19.000 0.563 0.000 1.296 49 A HN 0.650 nan 8.150 nan 0.000 0.423 50 K N 1.192 121.665 120.400 0.122 0.000 2.182 50 K HA 0.655 4.987 4.320 0.020 0.000 0.262 50 K C -1.708 174.993 176.600 0.167 0.000 0.957 50 K CA -0.477 55.841 56.287 0.052 0.000 0.842 50 K CB 0.734 33.207 32.500 -0.045 0.000 1.099 50 K HN 0.509 nan 8.250 nan 0.000 0.438 51 I N 5.127 125.797 120.570 0.168 0.000 2.418 51 I HA 0.260 4.442 4.170 0.020 0.000 0.287 51 I C -0.652 175.471 176.117 0.010 0.000 1.008 51 I CA -0.681 60.698 61.300 0.131 0.000 1.104 51 I CB 1.523 39.603 38.000 0.134 0.000 1.264 51 I HN 0.448 nan 8.210 nan 0.000 0.438 52 I N 8.257 128.722 120.570 -0.175 0.000 2.312 52 I HA 0.356 4.538 4.170 0.020 0.000 0.291 52 I C -2.108 173.817 176.117 -0.321 0.000 1.031 52 I CA -2.919 58.259 61.300 -0.203 0.000 1.293 52 I CB 0.312 38.127 38.000 -0.308 0.000 1.403 52 I HN 0.249 nan 8.210 nan 0.000 0.484 53 P HA 0.185 nan 4.420 nan 0.000 0.270 53 P C -2.448 174.478 177.300 -0.624 0.000 1.223 53 P CA -0.953 61.629 63.100 -0.864 0.000 0.785 53 P CB -0.390 30.942 31.700 -0.614 0.000 0.923 54 P HA 0.015 nan 4.420 nan 0.000 0.269 54 P C 0.682 177.915 177.300 -0.112 0.000 1.215 54 P CA -0.132 62.748 63.100 -0.367 0.000 0.780 54 P CB 0.533 32.023 31.700 -0.350 0.000 0.898 55 K N 1.875 122.252 120.400 -0.039 0.000 2.211 55 K HA -0.179 4.153 4.320 0.020 0.000 0.204 55 K C 1.064 177.702 176.600 0.064 0.000 1.047 55 K CA 1.447 57.750 56.287 0.028 0.000 0.935 55 K CB -0.344 32.166 32.500 0.017 0.000 0.728 55 K HN 0.405 nan 8.250 nan 0.000 0.452 56 E N 0.273 120.511 120.200 0.064 0.000 2.481 56 E HA -0.097 4.265 4.350 0.020 0.000 0.195 56 E C 0.070 176.760 176.600 0.151 0.000 1.047 56 E CA -0.032 56.419 56.400 0.084 0.000 0.867 56 E CB -0.263 29.475 29.700 0.062 0.000 0.858 56 E HN 0.455 nan 8.360 nan 0.000 0.513 57 W N 2.229 123.515 121.300 -0.025 0.000 2.313 57 W HA 0.367 5.033 4.660 0.010 0.000 0.328 57 W C -0.348 176.215 176.519 0.074 0.000 1.197 57 W CA -0.276 57.090 57.345 0.034 0.000 1.235 57 W CB 0.832 30.290 29.460 -0.004 0.000 1.158 57 W HN -0.328 nan 8.180 nan 0.000 0.578 58 K N 3.446 123.426 120.400 -0.700 0.000 2.477 58 K HA 0.572 4.904 4.320 0.020 0.000 0.255 58 K C 0.307 176.048 176.600 -1.433 0.000 0.952 58 K CA -0.511 55.310 56.287 -0.777 0.000 0.826 58 K CB 2.014 34.308 32.500 -0.342 0.000 1.331 58 K HN 0.438 nan 8.250 nan 0.000 0.437 59 A N 2.112 124.306 122.820 -1.043 0.000 1.929 59 A HA -0.027 4.305 4.320 0.020 0.000 0.216 59 A C 0.652 178.019 177.584 -0.362 0.000 1.176 59 A CA 1.234 52.859 52.037 -0.687 0.000 0.628 59 A CB -0.283 18.384 19.000 -0.554 0.000 0.816 59 A HN 0.816 nan 8.150 nan 0.000 0.444 60 R N -3.372 116.919 120.500 -0.348 0.000 2.756 60 R HA 0.417 4.769 4.340 0.020 0.000 0.273 60 R C 0.231 176.356 176.300 -0.292 0.000 1.030 60 R CA -0.263 55.650 56.100 -0.311 0.000 0.887 60 R CB 0.341 30.404 30.300 -0.395 0.000 1.274 60 R HN -0.097 nan 8.270 nan 0.000 0.461 61 E N 0.863 120.917 120.200 -0.244 0.000 2.006 61 E HA -0.030 4.332 4.350 0.020 0.000 0.192 61 E C 0.312 176.803 176.600 -0.181 0.000 0.993 61 E CA 2.490 58.786 56.400 -0.174 0.000 0.808 61 E CB 0.079 29.703 29.700 -0.125 0.000 0.764 61 E HN 0.698 nan 8.360 nan 0.000 0.449 62 T N -3.410 110.994 114.554 -0.249 0.000 2.812 62 T HA 0.382 4.744 4.350 0.020 0.000 0.294 62 T C -0.479 173.991 174.700 -0.383 0.000 1.159 62 T CA -0.709 61.276 62.100 -0.191 0.000 1.008 62 T CB 0.302 69.138 68.868 -0.054 0.000 1.289 62 T HN 0.055 nan 8.240 nan 0.000 0.514 63 Y N 0.147 120.457 120.300 0.016 0.000 2.756 63 Y HA 0.294 4.854 4.550 0.017 0.000 0.300 63 Y C 1.227 177.151 175.900 0.040 0.000 1.113 63 Y CA -0.704 57.412 58.100 0.028 0.000 1.291 63 Y CB 0.060 38.555 38.460 0.058 0.000 1.175 63 Y HN 0.612 nan 8.280 nan 0.000 0.534 64 D N -0.064 120.386 120.400 0.082 0.000 2.312 64 D HA -0.084 4.568 4.640 0.020 0.000 0.211 64 D C 0.407 176.739 176.300 0.054 0.000 0.964 64 D CA 1.059 55.101 54.000 0.069 0.000 0.877 64 D CB 0.034 40.854 40.800 0.033 0.000 0.924 64 D HN 0.455 nan 8.370 nan 0.000 0.515 65 N N -0.180 118.546 118.700 0.043 0.000 2.291 65 N HA 0.163 4.915 4.740 0.020 0.000 0.244 65 N C 1.209 176.741 175.510 0.036 0.000 1.216 65 N CA -0.050 53.014 53.050 0.024 0.000 0.879 65 N CB 0.712 39.197 38.487 -0.003 0.000 1.167 65 N HN 0.184 nan 8.380 nan 0.000 0.515 66 I N -3.688 116.929 120.570 0.079 0.000 3.793 66 I HA 0.262 4.444 4.170 0.020 0.000 0.315 66 I C 0.993 177.139 176.117 0.048 0.000 1.275 66 I CA 0.291 61.650 61.300 0.097 0.000 1.214 66 I CB 0.296 38.423 38.000 0.211 0.000 1.018 66 I HN -0.121 nan 8.210 nan 0.000 0.439 67 S N 1.596 117.313 115.700 0.028 0.000 2.419 67 S HA -0.072 4.410 4.470 0.020 0.000 0.233 67 S C 1.650 176.225 174.600 -0.041 0.000 1.016 67 S CA 1.246 59.440 58.200 -0.009 0.000 0.974 67 S CB -0.195 63.002 63.200 -0.005 0.000 0.786 67 S HN 0.544 nan 8.310 nan 0.000 0.492 68 E N 0.700 120.882 120.200 -0.031 0.000 2.442 68 E HA 0.198 4.560 4.350 0.020 0.000 0.195 68 E C 0.461 177.029 176.600 -0.053 0.000 1.030 68 E CA -0.114 56.263 56.400 -0.039 0.000 0.869 68 E CB -0.208 29.478 29.700 -0.024 0.000 0.857 68 E HN 0.523 nan 8.360 nan 0.000 0.505 69 I N 2.111 122.642 120.570 -0.065 0.000 2.826 69 I HA -0.148 4.034 4.170 0.020 0.000 0.295 69 I C 0.660 176.697 176.117 -0.133 0.000 1.213 69 I CA 0.347 61.597 61.300 -0.083 0.000 1.436 69 I CB 0.351 38.302 38.000 -0.081 0.000 1.348 69 I HN -0.040 nan 8.210 nan 0.000 0.570 70 L N 7.877 129.044 121.223 -0.093 0.000 2.275 70 L HA 0.431 4.783 4.340 0.020 0.000 0.288 70 L C -0.177 176.629 176.870 -0.107 0.000 1.046 70 L CA -0.644 54.141 54.840 -0.092 0.000 0.805 70 L CB 1.132 43.160 42.059 -0.053 0.000 1.193 70 L HN 0.522 nan 8.230 nan 0.000 0.426 71 I N 5.310 125.799 120.570 -0.135 0.000 2.276 71 I HA 0.125 4.307 4.170 0.020 0.000 0.290 71 I C 1.300 177.375 176.117 -0.071 0.000 1.109 71 I CA -0.163 61.063 61.300 -0.123 0.000 1.229 71 I CB 1.336 39.225 38.000 -0.185 0.000 1.452 71 I HN 0.755 nan 8.210 nan 0.000 0.497 72 A N 4.036 126.826 122.820 -0.051 0.000 1.978 72 A HA -0.083 4.249 4.320 0.020 0.000 0.220 72 A C 1.173 178.742 177.584 -0.026 0.000 1.170 72 A CA 1.442 53.460 52.037 -0.032 0.000 0.636 72 A CB -0.200 18.787 19.000 -0.022 0.000 0.810 72 A HN 0.588 nan 8.150 nan 0.000 0.448 73 T N 1.110 115.641 114.554 -0.038 0.000 3.198 73 T HA 0.411 4.773 4.350 0.020 0.000 0.352 73 T C -3.049 171.622 174.700 -0.048 0.000 1.197 73 T CA -1.018 61.065 62.100 -0.028 0.000 1.427 73 T CB 1.433 70.290 68.868 -0.019 0.000 0.983 73 T HN 0.055 nan 8.240 nan 0.000 0.560 74 P HA 0.301 nan 4.420 nan 0.000 0.268 74 P C -0.718 176.592 177.300 0.017 0.000 1.205 74 P CA -0.361 62.731 63.100 -0.012 0.000 0.771 74 P CB 0.666 32.401 31.700 0.057 0.000 0.858 75 L N 2.304 123.551 121.223 0.040 0.000 2.349 75 L HA 0.398 4.750 4.340 0.020 0.000 0.278 75 L C 0.492 177.426 176.870 0.106 0.000 0.996 75 L CA -0.699 54.180 54.840 0.065 0.000 0.825 75 L CB 1.704 43.751 42.059 -0.019 0.000 1.243 75 L HN 0.346 nan 8.230 nan 0.000 0.412 76 Q N 3.342 123.180 119.800 0.063 0.000 2.294 76 Q HA 0.215 4.567 4.340 0.020 0.000 0.257 76 Q C -0.875 175.102 176.000 -0.038 0.000 0.955 76 Q CA -0.390 55.422 55.803 0.014 0.000 0.936 76 Q CB 0.950 29.691 28.738 0.004 0.000 1.188 76 Q HN 0.519 nan 8.270 nan 0.000 0.420 77 Q N 3.224 122.984 119.800 -0.065 0.000 2.456 77 Q HA 0.270 4.622 4.340 0.020 0.000 0.234 77 Q C -0.965 174.916 176.000 -0.199 0.000 1.061 77 Q CA -0.444 55.312 55.803 -0.078 0.000 0.896 77 Q CB 1.193 29.852 28.738 -0.132 0.000 1.233 77 Q HN 0.419 nan 8.270 nan 0.000 0.506 78 V N 1.994 121.681 119.914 -0.378 0.000 2.406 78 V HA 0.449 4.581 4.120 0.020 0.000 0.272 78 V C 0.295 176.245 176.094 -0.239 0.000 1.043 78 V CA -0.607 61.454 62.300 -0.398 0.000 0.915 78 V CB 0.960 32.357 31.823 -0.709 0.000 0.988 78 V HN 0.751 nan 8.190 nan 0.000 0.466 79 A N 4.397 127.114 122.820 -0.172 0.000 2.304 79 A HA 0.809 5.141 4.320 0.020 0.000 0.301 79 A C 0.185 177.753 177.584 -0.027 0.000 1.132 79 A CA -0.355 51.630 52.037 -0.087 0.000 0.819 79 A CB 0.760 19.511 19.000 -0.416 0.000 1.094 79 A HN 0.775 nan 8.150 nan 0.000 0.492 80 S N -0.149 115.613 115.700 0.103 0.000 2.538 80 S HA 0.881 5.363 4.470 0.020 0.000 0.288 80 S C 0.288 174.989 174.600 0.168 0.000 1.108 80 S CA 0.056 58.314 58.200 0.096 0.000 0.971 80 S CB 1.722 65.000 63.200 0.129 0.000 1.041 80 S HN 2.158 nan 8.310 nan 0.000 0.483 81 G N 2.617 111.476 108.800 0.099 0.000 2.295 81 G HA2 0.147 4.119 3.960 0.020 0.000 0.155 81 G HA3 0.147 4.119 3.960 0.020 0.000 0.155 81 G C -1.576 173.360 174.900 0.061 0.000 1.307 81 G CA -0.699 44.486 45.100 0.141 0.000 1.140 81 G HN 0.861 nan 8.290 nan 0.000 0.470 82 R N -0.431 120.130 120.500 0.102 0.000 2.892 82 R HA 0.826 5.177 4.340 0.020 0.000 0.265 82 R C 1.365 177.714 176.300 0.081 0.000 1.025 82 R CA 0.144 56.271 56.100 0.044 0.000 0.982 82 R CB 1.617 31.945 30.300 0.047 0.000 1.185 82 R HN 1.343 nan 8.270 nan 0.000 0.484 83 A N 0.886 123.713 122.820 0.012 0.000 1.940 83 A HA -0.180 4.152 4.320 0.020 0.000 0.221 83 A C 1.825 179.591 177.584 0.303 0.000 1.190 83 A CA 2.143 54.195 52.037 0.024 0.000 0.647 83 A CB -1.232 17.806 19.000 0.062 0.000 0.821 83 A HN 0.899 nan 8.150 nan 0.000 0.457 84 G N -2.331 106.627 108.800 0.263 0.000 3.126 84 G HA2 0.413 4.385 3.960 0.020 0.000 0.224 84 G HA3 0.413 4.385 3.960 0.020 0.000 0.224 84 G C -0.178 174.845 174.900 0.204 0.000 1.142 84 G CA 0.738 45.980 45.100 0.236 0.000 0.759 84 G HN 0.501 nan 8.290 nan 0.000 0.550 85 V N 1.229 121.322 119.914 0.299 0.000 2.707 85 V HA 0.485 4.617 4.120 0.020 0.000 0.271 85 V C -1.204 175.125 176.094 0.392 0.000 1.013 85 V CA -0.897 61.519 62.300 0.192 0.000 0.908 85 V CB 0.291 32.079 31.823 -0.059 0.000 1.051 85 V HN 0.328 nan 8.190 nan 0.000 0.476 86 F N 1.310 121.483 119.950 0.372 0.000 2.645 86 F HA 0.944 5.483 4.527 0.020 0.000 0.310 86 F C -0.105 175.877 175.800 0.303 0.000 1.102 86 F CA -0.761 57.418 58.000 0.298 0.000 0.952 86 F CB 1.650 40.710 39.000 0.101 0.000 1.326 86 F HN 0.319 nan 8.300 nan 0.000 0.456 87 T N -0.483 114.278 114.554 0.345 0.000 2.945 87 T HA 0.656 5.018 4.350 0.020 0.000 0.286 87 T C -1.039 173.804 174.700 0.240 0.000 1.025 87 T CA -0.756 61.409 62.100 0.108 0.000 1.039 87 T CB 1.826 70.721 68.868 0.045 0.000 1.068 87 T HN 0.988 nan 8.240 nan 0.000 0.497 88 Q N 0.789 120.652 119.800 0.105 0.000 2.375 88 Q HA 0.583 4.935 4.340 0.020 0.000 0.271 88 Q C -1.595 174.383 176.000 -0.036 0.000 1.074 88 Q CA -1.215 54.622 55.803 0.057 0.000 0.808 88 Q CB 1.772 30.535 28.738 0.042 0.000 1.327 88 Q HN 0.880 nan 8.270 nan 0.000 0.441 89 Y N -1.084 119.150 120.300 -0.111 0.000 2.528 89 Y HA 0.569 5.131 4.550 0.019 0.000 0.335 89 Y C -1.352 174.490 175.900 -0.096 0.000 1.093 89 Y CA -1.141 56.858 58.100 -0.168 0.000 1.134 89 Y CB 1.546 39.970 38.460 -0.061 0.000 1.253 89 Y HN 0.740 nan 8.280 nan 0.000 0.478 90 H N 2.377 121.564 119.070 0.196 0.000 2.504 90 H HA 0.352 4.921 4.556 0.020 0.000 0.322 90 H C -0.918 174.516 175.328 0.178 0.000 1.055 90 H CA -1.050 55.048 56.048 0.083 0.000 1.231 90 H CB 1.453 31.290 29.762 0.125 0.000 1.417 90 H HN 0.541 nan 8.280 nan 0.000 0.472 91 K N 3.758 124.259 120.400 0.168 0.000 2.240 91 K HA 0.225 4.557 4.320 0.020 0.000 0.271 91 K C -0.692 175.990 176.600 0.138 0.000 1.018 91 K CA -0.803 55.606 56.287 0.203 0.000 0.874 91 K CB 0.662 33.233 32.500 0.119 0.000 1.098 91 K HN 0.498 nan 8.250 nan 0.000 0.458 92 K N 3.438 123.918 120.400 0.133 0.000 2.298 92 K HA 0.158 4.490 4.320 0.020 0.000 0.280 92 K C -0.252 176.390 176.600 0.069 0.000 1.032 92 K CA -0.379 55.959 56.287 0.086 0.000 0.958 92 K CB 0.756 33.299 32.500 0.071 0.000 0.978 92 K HN 0.317 nan 8.250 nan 0.000 0.472 93 K N 2.085 122.516 120.400 0.053 0.000 2.306 93 K HA 0.341 4.673 4.320 0.020 0.000 0.236 93 K C -0.223 176.398 176.600 0.036 0.000 1.013 93 K CA -0.881 55.434 56.287 0.048 0.000 0.857 93 K CB 1.155 33.685 32.500 0.050 0.000 1.214 93 K HN 0.369 nan 8.250 nan 0.000 0.449 94 K N 0.800 121.220 120.400 0.033 0.000 2.380 94 K HA 0.173 4.505 4.320 0.020 0.000 0.267 94 K C 0.145 176.756 176.600 0.019 0.000 0.990 94 K CA -0.078 56.223 56.287 0.024 0.000 0.946 94 K CB 0.466 32.980 32.500 0.023 0.000 0.937 94 K HN 0.716 nan 8.250 nan 0.000 0.491 95 A N 3.253 126.078 122.820 0.008 0.000 2.531 95 A HA 0.159 4.491 4.320 0.020 0.000 0.236 95 A C 0.222 177.807 177.584 0.002 0.000 1.062 95 A CA 0.388 52.423 52.037 -0.002 0.000 0.760 95 A CB -0.208 18.786 19.000 -0.010 0.000 0.995 95 A HN 0.794 nan 8.150 nan 0.000 0.501 96 M N 1.124 120.721 119.600 -0.005 0.000 2.569 96 M HA 0.632 5.124 4.480 0.020 0.000 0.279 96 M C -0.165 176.115 176.300 -0.034 0.000 1.253 96 M CA -0.404 54.897 55.300 0.001 0.000 0.867 96 M CB 1.734 34.360 32.600 0.044 0.000 1.727 96 M HN 0.722 nan 8.290 nan 0.000 0.467 97 T N -0.703 113.828 114.554 -0.038 0.000 2.828 97 T HA 0.326 4.688 4.350 0.020 0.000 0.290 97 T C 1.098 175.739 174.700 -0.099 0.000 1.019 97 T CA -0.655 61.398 62.100 -0.078 0.000 1.031 97 T CB 1.064 69.896 68.868 -0.061 0.000 1.001 97 T HN 0.532 nan 8.240 nan 0.000 0.531 98 V N 2.426 122.214 119.914 -0.211 0.000 2.324 98 V HA -0.105 4.027 4.120 0.020 0.000 0.250 98 V C 2.884 178.948 176.094 -0.051 0.000 1.060 98 V CA 2.474 64.621 62.300 -0.254 0.000 1.042 98 V CB -1.612 29.954 31.823 -0.429 0.000 0.650 98 V HN 1.131 nan 8.190 nan 0.000 0.450 99 G N -0.636 108.131 108.800 -0.055 0.000 2.421 99 G HA2 -0.246 3.726 3.960 0.020 0.000 0.216 99 G HA3 -0.246 3.726 3.960 0.020 0.000 0.216 99 G C 1.457 176.341 174.900 -0.026 0.000 1.171 99 G CA 0.929 46.002 45.100 -0.044 0.000 0.775 99 G HN 0.580 nan 8.290 nan 0.000 0.543 100 E N -0.804 119.392 120.200 -0.007 0.000 2.106 100 E HA -0.133 4.229 4.350 0.020 0.000 0.192 100 E C 2.072 178.700 176.600 0.047 0.000 0.984 100 E CA 0.905 57.316 56.400 0.017 0.000 0.806 100 E CB -0.254 29.453 29.700 0.011 0.000 0.750 100 E HN 0.598 nan 8.360 nan 0.000 0.458 101 Y N 1.598 121.866 120.300 -0.053 0.000 2.242 101 Y HA -0.168 4.396 4.550 0.023 0.000 0.291 101 Y C 2.398 178.276 175.900 -0.037 0.000 1.137 101 Y CA 1.541 59.626 58.100 -0.025 0.000 1.181 101 Y CB 0.103 38.554 38.460 -0.016 0.000 0.989 101 Y HN -0.180 nan 8.280 nan 0.000 0.527 102 R N -0.700 119.737 120.500 -0.105 0.000 2.066 102 R HA -0.229 4.123 4.340 0.020 0.000 0.232 102 R C 2.392 178.492 176.300 -0.333 0.000 1.131 102 R CA 1.752 57.531 56.100 -0.535 0.000 0.955 102 R CB -0.970 28.848 30.300 -0.802 0.000 0.851 102 R HN 0.524 nan 8.270 nan 0.000 0.432 103 H N 0.745 119.673 119.070 -0.237 0.000 2.353 103 H HA -0.167 4.401 4.556 0.019 0.000 0.298 103 H C 2.094 177.348 175.328 -0.123 0.000 1.103 103 H CA 1.899 57.859 56.048 -0.147 0.000 1.293 103 H CB -0.027 29.679 29.762 -0.094 0.000 1.372 103 H HN 0.237 nan 8.280 nan 0.000 0.501 104 L N 0.285 121.436 121.223 -0.119 0.000 2.027 104 L HA -0.147 4.205 4.340 0.020 0.000 0.206 104 L C 2.864 179.630 176.870 -0.174 0.000 1.074 104 L CA 1.293 56.050 54.840 -0.140 0.000 0.745 104 L CB -0.852 41.079 42.059 -0.214 0.000 0.898 104 L HN 0.311 nan 8.230 nan 0.000 0.433 105 A N 0.224 122.849 122.820 -0.325 0.000 1.927 105 A HA -0.264 4.068 4.320 0.020 0.000 0.220 105 A C 1.724 179.317 177.584 0.015 0.000 1.185 105 A CA 2.184 54.138 52.037 -0.138 0.000 0.639 105 A CB -0.628 18.362 19.000 -0.018 0.000 0.820 105 A HN 0.562 nan 8.150 nan 0.000 0.451 106 N N 0.140 118.790 118.700 -0.083 0.000 2.461 106 N HA 0.012 4.764 4.740 0.020 0.000 0.188 106 N C 0.665 176.115 175.510 -0.099 0.000 1.134 106 N CA 0.765 53.771 53.050 -0.073 0.000 0.878 106 N CB -0.158 38.252 38.487 -0.128 0.000 0.972 106 N HN 0.640 nan 8.380 nan 0.000 0.456 107 S N -0.122 115.521 115.700 -0.096 0.000 2.624 107 S HA 0.238 4.720 4.470 0.020 0.000 0.263 107 S C 1.264 175.856 174.600 -0.014 0.000 1.287 107 S CA -0.556 57.590 58.200 -0.091 0.000 0.990 107 S CB 1.685 64.850 63.200 -0.059 0.000 0.950 107 S HN -0.020 nan 8.310 nan 0.000 0.561 108 K N 0.716 121.098 120.400 -0.031 0.000 2.103 108 K HA -0.157 4.175 4.320 0.020 0.000 0.207 108 K C 2.101 178.671 176.600 -0.051 0.000 1.048 108 K CA 1.589 57.859 56.287 -0.029 0.000 0.930 108 K CB -0.264 32.216 32.500 -0.034 0.000 0.716 108 K HN 0.683 nan 8.250 nan 0.000 0.444 109 K N 0.039 120.371 120.400 -0.113 0.000 2.148 109 K HA -0.137 4.195 4.320 0.020 0.000 0.204 109 K C 0.966 177.324 176.600 -0.404 0.000 1.050 109 K CA 1.361 57.462 56.287 -0.310 0.000 0.942 109 K CB 0.153 32.371 32.500 -0.470 0.000 0.724 109 K HN 0.201 nan 8.250 nan 0.000 0.446 110 Y N 0.665 120.990 120.300 0.042 0.000 2.500 110 Y HA 0.106 4.669 4.550 0.022 0.000 0.246 110 Y C 0.152 176.154 175.900 0.170 0.000 1.146 110 Y CA -0.870 57.286 58.100 0.093 0.000 1.230 110 Y CB 0.546 39.026 38.460 0.033 0.000 1.214 110 Y HN 0.086 nan 8.280 nan 0.000 0.526 111 Q N 0.653 120.582 119.800 0.216 0.000 2.421 111 Q HA 0.175 4.527 4.340 0.020 0.000 0.255 111 Q C -0.146 175.921 176.000 0.112 0.000 1.013 111 Q CA -0.262 55.636 55.803 0.158 0.000 0.895 111 Q CB 0.489 29.265 28.738 0.064 0.000 1.271 111 Q HN 0.047 nan 8.270 nan 0.000 0.460 112 T N 4.365 118.928 114.554 0.014 0.000 2.905 112 T HA 0.089 4.451 4.350 0.020 0.000 0.299 112 T C -1.954 172.565 174.700 -0.302 0.000 1.024 112 T CA -0.657 61.222 62.100 -0.367 0.000 1.151 112 T CB -0.125 68.617 68.868 -0.211 0.000 0.987 112 T HN 0.559 nan 8.240 nan 0.000 0.535 113 P HA 0.250 nan 4.420 nan 0.000 0.272 113 P C -2.693 174.599 177.300 -0.012 0.000 1.230 113 P CA -1.767 61.225 63.100 -0.178 0.000 0.788 113 P CB -0.407 31.198 31.700 -0.159 0.000 0.949 114 P HA 0.009 nan 4.420 nan 0.000 0.265 114 P C -0.292 177.052 177.300 0.074 0.000 1.187 114 P CA 1.117 64.218 63.100 0.001 0.000 0.766 114 P CB -0.016 31.671 31.700 -0.021 0.000 0.820 115 H N 0.435 119.473 119.070 -0.052 0.000 3.037 115 H HA 0.239 4.807 4.556 0.020 0.000 0.336 115 H C -0.050 175.281 175.328 0.004 0.000 1.323 115 H CA -0.658 55.374 56.048 -0.026 0.000 1.159 115 H CB 0.461 30.193 29.762 -0.049 0.000 1.882 115 H HN 0.194 nan 8.280 nan 0.000 0.535 116 Q N 0.843 120.689 119.800 0.076 0.000 2.016 116 Q HA 0.001 4.353 4.340 0.020 0.000 0.200 116 Q C 0.259 176.294 176.000 0.057 0.000 0.978 116 Q CA 1.838 57.662 55.803 0.035 0.000 0.833 116 Q CB 0.153 28.934 28.738 0.073 0.000 0.895 116 Q HN 0.852 nan 8.270 nan 0.000 0.427 117 N N -3.584 115.247 118.700 0.217 0.000 3.387 117 N HA 0.099 4.851 4.740 0.020 0.000 0.294 117 N C 0.459 176.197 175.510 0.379 0.000 1.519 117 N CA -0.601 52.559 53.050 0.184 0.000 0.875 117 N CB -0.278 38.245 38.487 0.060 0.000 1.657 117 N HN -0.130 nan 8.380 nan 0.000 0.527 118 F N 0.484 120.568 119.950 0.224 0.000 2.171 118 F HA -0.154 4.385 4.527 0.021 0.000 0.300 118 F C 2.739 178.667 175.800 0.213 0.000 1.090 118 F CA 1.391 59.527 58.000 0.227 0.000 1.293 118 F CB 0.030 39.188 39.000 0.263 0.000 1.013 118 F HN 0.704 nan 8.300 nan 0.000 0.486 119 E N 0.824 121.254 120.200 0.383 0.000 2.110 119 E HA -0.278 4.084 4.350 0.020 0.000 0.193 119 E C 1.696 178.463 176.600 0.279 0.000 0.988 119 E CA 1.591 58.180 56.400 0.316 0.000 0.804 119 E CB -0.145 29.698 29.700 0.239 0.000 0.745 119 E HN 0.230 nan 8.360 nan 0.000 0.458 120 D N 0.188 120.734 120.400 0.244 0.000 2.117 120 D HA -0.140 4.511 4.640 0.020 0.000 0.197 120 D C 1.994 178.407 176.300 0.190 0.000 0.987 120 D CA 0.774 54.899 54.000 0.209 0.000 0.829 120 D CB -0.110 40.812 40.800 0.203 0.000 0.961 120 D HN 0.226 nan 8.370 nan 0.000 0.460 121 L N 0.364 121.674 121.223 0.145 0.000 2.056 121 L HA -0.103 4.249 4.340 0.020 0.000 0.207 121 L C 2.400 179.415 176.870 0.242 0.000 1.078 121 L CA 1.231 56.080 54.840 0.016 0.000 0.749 121 L CB -0.448 41.436 42.059 -0.292 0.000 0.901 121 L HN 0.210 nan 8.230 nan 0.000 0.433 122 E N 0.236 120.643 120.200 0.346 0.000 2.058 122 E HA -0.305 4.057 4.350 0.020 0.000 0.194 122 E C 2.314 179.178 176.600 0.439 0.000 0.997 122 E CA 1.317 58.008 56.400 0.484 0.000 0.801 122 E CB -0.007 30.064 29.700 0.620 0.000 0.746 122 E HN 0.292 nan 8.360 nan 0.000 0.450 123 R N 0.739 121.459 120.500 0.366 0.000 2.073 123 R HA -0.169 4.183 4.340 0.020 0.000 0.234 123 R C 2.190 178.643 176.300 0.256 0.000 1.134 123 R CA 1.889 58.178 56.100 0.316 0.000 0.952 123 R CB -0.056 30.387 30.300 0.240 0.000 0.850 123 R HN 0.045 nan 8.270 nan 0.000 0.433 124 K N -0.638 119.898 120.400 0.228 0.000 2.097 124 K HA -0.211 4.121 4.320 0.020 0.000 0.206 124 K C 2.007 178.701 176.600 0.156 0.000 1.049 124 K CA 1.674 58.088 56.287 0.211 0.000 0.933 124 K CB -0.376 32.275 32.500 0.251 0.000 0.717 124 K HN 0.248 nan 8.250 nan 0.000 0.442 125 Y N -0.047 120.251 120.300 -0.004 0.000 2.097 125 Y HA -0.274 4.289 4.550 0.021 0.000 0.282 125 Y C 1.619 177.210 175.900 -0.515 0.000 1.152 125 Y CA 1.677 59.447 58.100 -0.551 0.000 1.136 125 Y CB -0.355 37.302 38.460 -1.338 0.000 0.975 125 Y HN 0.089 nan 8.280 nan 0.000 0.498 126 W N 0.708 121.939 121.300 -0.116 0.000 2.595 126 W HA -0.002 4.670 4.660 0.020 0.000 0.257 126 W C 2.492 178.942 176.519 -0.115 0.000 1.267 126 W CA 1.004 58.289 57.345 -0.100 0.000 1.300 126 W CB -0.006 29.516 29.460 0.103 0.000 1.120 126 W HN 0.018 nan 8.180 nan 0.000 0.618 127 K N 0.098 120.565 120.400 0.112 0.000 2.137 127 K HA -0.043 4.288 4.320 0.020 0.000 0.202 127 K C 1.413 178.053 176.600 0.067 0.000 1.052 127 K CA 1.291 57.641 56.287 0.104 0.000 0.961 127 K CB -0.027 32.546 32.500 0.121 0.000 0.741 127 K HN -0.021 nan 8.250 nan 0.000 0.452 128 N N 0.049 118.720 118.700 -0.049 0.000 2.273 128 N HA -0.028 4.724 4.740 0.020 0.000 0.192 128 N C 1.378 176.749 175.510 -0.231 0.000 1.132 128 N CA 0.145 53.209 53.050 0.023 0.000 0.887 128 N CB 0.342 38.854 38.487 0.042 0.000 1.048 128 N HN 0.076 nan 8.380 nan 0.000 0.490 129 R N 2.773 122.892 120.500 -0.635 0.000 2.119 129 R HA -0.090 4.262 4.340 0.020 0.000 0.246 129 R C 1.991 177.821 176.300 -0.784 0.000 1.146 129 R CA 1.423 56.969 56.100 -0.923 0.000 0.962 129 R CB -0.929 28.429 30.300 -1.571 0.000 0.863 129 R HN 0.435 nan 8.270 nan 0.000 0.442 130 I N -2.584 117.440 120.570 -0.909 0.000 2.676 130 I HA -0.087 4.095 4.170 0.020 0.000 0.259 130 I C 1.011 176.679 176.117 -0.747 0.000 1.194 130 I CA 1.077 61.790 61.300 -0.979 0.000 1.473 130 I CB -0.440 36.907 38.000 -1.089 0.000 1.096 130 I HN 0.044 nan 8.210 nan 0.000 0.443 131 Y N 1.831 121.952 120.300 -0.299 0.000 2.546 131 Y HA 0.177 4.739 4.550 0.020 0.000 0.287 131 Y C 0.358 176.149 175.900 -0.181 0.000 1.158 131 Y CA -0.201 57.779 58.100 -0.200 0.000 1.307 131 Y CB -0.249 38.116 38.460 -0.158 0.000 1.036 131 Y HN 0.343 nan 8.280 nan 0.000 0.532 132 N N -1.416 117.198 118.700 -0.143 0.000 2.380 132 N HA 0.419 5.171 4.740 0.020 0.000 0.290 132 N C -1.152 174.274 175.510 -0.139 0.000 1.236 132 N CA -0.765 52.215 53.050 -0.116 0.000 0.780 132 N CB 1.852 40.265 38.487 -0.124 0.000 1.438 132 N HN -0.319 nan 8.380 nan 0.000 0.491 133 S N 1.275 116.946 115.700 -0.048 0.000 2.395 133 S HA 0.403 4.885 4.470 0.020 0.000 0.207 133 S C -2.725 171.922 174.600 0.078 0.000 1.454 133 S CA -0.894 57.281 58.200 -0.043 0.000 1.211 133 S CB 0.774 63.940 63.200 -0.057 0.000 1.093 133 S HN 0.414 nan 8.310 nan 0.000 0.472 134 P HA 0.459 nan 4.420 nan 0.000 0.276 134 P C -0.773 176.502 177.300 -0.041 0.000 1.252 134 P CA -0.591 62.539 63.100 0.050 0.000 0.802 134 P CB 0.952 32.646 31.700 -0.010 0.000 1.035 135 I N 1.503 122.019 120.570 -0.090 0.000 2.406 135 I HA 0.393 4.574 4.170 0.020 0.000 0.290 135 I C -0.172 176.135 176.117 0.316 0.000 0.999 135 I CA -0.949 60.376 61.300 0.042 0.000 1.124 135 I CB 1.181 39.130 38.000 -0.085 0.000 1.289 135 I HN 0.429 nan 8.210 nan 0.000 0.441 136 Y N 3.541 123.873 120.300 0.053 0.000 2.512 136 Y HA 0.831 5.395 4.550 0.023 0.000 0.348 136 Y C -0.113 175.740 175.900 -0.078 0.000 0.990 136 Y CA -1.327 56.801 58.100 0.045 0.000 1.033 136 Y CB 1.997 40.426 38.460 -0.051 0.000 1.259 136 Y HN 0.530 nan 8.280 nan 0.000 0.461 137 G N 2.113 110.714 108.800 -0.332 0.000 2.607 137 G HA2 0.579 4.551 3.960 0.020 0.000 0.332 137 G HA3 0.579 4.551 3.960 0.020 0.000 0.332 137 G C -0.926 173.693 174.900 -0.468 0.000 1.046 137 G CA -0.345 44.522 45.100 -0.389 0.000 1.099 137 G HN 0.928 nan 8.290 nan 0.000 0.451 138 A N 2.776 125.178 122.820 -0.698 0.000 2.337 138 A HA 0.710 5.041 4.320 0.020 0.000 0.331 138 A C 0.322 177.590 177.584 -0.527 0.000 1.137 138 A CA -0.534 51.090 52.037 -0.689 0.000 0.807 138 A CB 0.720 19.184 19.000 -0.894 0.000 1.250 138 A HN 0.657 nan 8.150 nan 0.000 0.468 139 D N -0.134 119.792 120.400 -0.791 0.000 2.689 139 D HA -0.142 4.509 4.640 0.020 0.000 0.237 139 D C -0.508 175.763 176.300 -0.049 0.000 1.148 139 D CA 1.139 54.854 54.000 -0.476 0.000 0.656 139 D CB -1.275 39.304 40.800 -0.369 0.000 1.050 139 D HN 0.530 nan 8.370 nan 0.000 0.426 140 I N 0.652 121.168 120.570 -0.090 0.000 2.301 140 I HA 0.036 4.218 4.170 0.020 0.000 0.292 140 I C 0.967 177.117 176.117 0.054 0.000 1.046 140 I CA -0.279 61.039 61.300 0.031 0.000 1.282 140 I CB 1.116 39.134 38.000 0.030 0.000 1.409 140 I HN -0.172 nan 8.210 nan 0.000 0.484 141 S N 4.501 120.206 115.700 0.009 0.000 2.544 141 S HA 0.477 4.959 4.470 0.020 0.000 0.290 141 S C 0.470 174.969 174.600 -0.168 0.000 1.276 141 S CA 0.167 58.186 58.200 -0.302 0.000 1.075 141 S CB 0.481 63.532 63.200 -0.248 0.000 0.849 141 S HN 0.975 nan 8.310 nan 0.000 0.494 142 G N 1.535 110.220 108.800 -0.192 0.000 2.336 142 G HA2 0.409 4.381 3.960 0.020 0.000 0.300 142 G HA3 0.409 4.381 3.960 0.020 0.000 0.300 142 G C -1.375 173.516 174.900 -0.016 0.000 1.375 142 G CA -0.524 44.535 45.100 -0.068 0.000 0.885 142 G HN 0.723 nan 8.290 nan 0.000 0.599 143 S N -1.331 114.385 115.700 0.028 0.000 2.536 143 S HA 0.644 5.125 4.470 0.020 0.000 0.271 143 S C 0.283 174.913 174.600 0.051 0.000 1.134 143 S CA -0.643 57.618 58.200 0.102 0.000 0.897 143 S CB 1.472 64.743 63.200 0.117 0.000 1.094 143 S HN 0.751 nan 8.310 nan 0.000 0.473 144 L N 3.007 124.229 121.223 -0.002 0.000 2.693 144 L HA 0.428 4.780 4.340 0.020 0.000 0.235 144 L C -0.542 176.199 176.870 -0.215 0.000 1.127 144 L CA -0.016 54.687 54.840 -0.229 0.000 0.914 144 L CB 0.071 41.742 42.059 -0.648 0.000 1.193 144 L HN 0.542 nan 8.230 nan 0.000 0.502 145 F N 0.992 120.966 119.950 0.040 0.000 2.495 145 F HA 0.032 4.575 4.527 0.026 0.000 0.365 145 F C 1.095 176.849 175.800 -0.078 0.000 1.090 145 F CA -0.371 57.637 58.000 0.014 0.000 1.235 145 F CB 0.231 39.229 39.000 -0.003 0.000 1.119 145 F HN -0.091 nan 8.300 nan 0.000 0.562 146 D N 3.333 123.767 120.400 0.057 0.000 2.487 146 D HA -0.097 4.555 4.640 0.020 0.000 0.243 146 D C 1.300 177.631 176.300 0.051 0.000 1.154 146 D CA 0.366 54.369 54.000 0.005 0.000 0.876 146 D CB 0.652 41.420 40.800 -0.053 0.000 1.161 146 D HN 0.760 nan 8.370 nan 0.000 0.478 147 E N 2.888 123.115 120.200 0.045 0.000 2.208 147 E HA -0.287 4.075 4.350 0.020 0.000 0.202 147 E C 0.687 177.372 176.600 0.141 0.000 1.014 147 E CA 1.254 57.715 56.400 0.102 0.000 0.819 147 E CB 0.222 29.965 29.700 0.073 0.000 0.735 147 E HN 0.397 nan 8.360 nan 0.000 0.469 148 N N -0.265 118.480 118.700 0.074 0.000 2.373 148 N HA -0.017 4.735 4.740 0.020 0.000 0.181 148 N C -0.350 175.200 175.510 0.067 0.000 1.082 148 N CA 0.390 53.477 53.050 0.062 0.000 0.885 148 N CB 0.426 38.927 38.487 0.023 0.000 0.977 148 N HN -0.042 nan 8.380 nan 0.000 0.462 149 T N 1.771 116.368 114.554 0.072 0.000 2.761 149 T HA 0.083 4.445 4.350 0.020 0.000 0.287 149 T C 1.303 176.104 174.700 0.168 0.000 0.931 149 T CA 0.213 62.368 62.100 0.092 0.000 1.164 149 T CB 0.746 69.686 68.868 0.120 0.000 0.876 149 T HN 0.110 nan 8.240 nan 0.000 0.534 150 K N 2.372 122.876 120.400 0.174 0.000 2.262 150 K HA 0.045 4.377 4.320 0.020 0.000 0.200 150 K C 0.613 177.314 176.600 0.167 0.000 1.049 150 K CA 0.663 57.044 56.287 0.158 0.000 0.979 150 K CB 0.346 32.910 32.500 0.108 0.000 0.773 150 K HN 0.617 nan 8.250 nan 0.000 0.474 151 Q N -0.343 119.638 119.800 0.302 0.000 2.282 151 Q HA 0.136 4.488 4.340 0.020 0.000 0.260 151 Q C -1.085 175.092 176.000 0.295 0.000 0.964 151 Q CA -0.741 55.209 55.803 0.244 0.000 0.880 151 Q CB 1.011 29.899 28.738 0.250 0.000 1.286 151 Q HN 0.080 nan 8.270 nan 0.000 0.445 152 W N 0.828 121.842 121.300 -0.477 0.000 5.121 152 W HA -0.235 4.443 4.660 0.029 0.000 0.372 152 W C -0.123 176.094 176.519 -0.503 0.000 1.394 152 W CA 0.356 57.290 57.345 -0.685 0.000 0.885 152 W CB -1.489 27.251 29.460 -1.201 0.000 2.520 152 W HN 0.582 nan 8.180 nan 0.000 1.455 153 N N 1.725 120.172 118.700 -0.422 0.000 2.402 153 N HA 0.147 4.899 4.740 0.020 0.000 0.252 153 N C 1.052 176.024 175.510 -0.897 0.000 1.118 153 N CA 0.110 52.655 53.050 -0.841 0.000 0.945 153 N CB 0.451 38.685 38.487 -0.421 0.000 1.147 153 N HN 0.269 nan 8.380 nan 0.000 0.495 154 L N 2.122 122.658 121.223 -1.144 0.000 2.353 154 L HA -0.061 4.291 4.340 0.020 0.000 0.220 154 L C 1.918 178.588 176.870 -0.333 0.000 1.133 154 L CA 1.033 55.552 54.840 -0.535 0.000 0.798 154 L CB -0.327 41.660 42.059 -0.120 0.000 0.922 154 L HN 0.533 nan 8.230 nan 0.000 0.445 155 G N -2.236 106.348 108.800 -0.359 0.000 2.985 155 G HA2 -0.099 3.873 3.960 0.020 0.000 0.209 155 G HA3 -0.099 3.873 3.960 0.020 0.000 0.209 155 G C 0.807 175.616 174.900 -0.151 0.000 1.165 155 G CA -0.048 44.910 45.100 -0.236 0.000 0.776 155 G HN 0.365 nan 8.290 nan 0.000 0.541 156 H N -0.387 118.531 119.070 -0.253 0.000 2.567 156 H HA 0.369 4.897 4.556 -0.047 0.000 0.267 156 H C 0.669 175.809 175.328 -0.312 0.000 1.148 156 H CA -0.770 55.138 56.048 -0.233 0.000 1.031 156 H CB 0.053 29.688 29.762 -0.212 0.000 1.691 156 H HN 0.155 nan 8.280 nan 0.000 0.588 157 L N 0.004 121.062 121.223 -0.276 0.000 2.456 157 L HA 0.361 4.713 4.340 0.020 0.000 0.257 157 L C 1.316 178.043 176.870 -0.240 0.000 1.162 157 L CA -0.689 53.900 54.840 -0.418 0.000 0.808 157 L CB 0.698 42.380 42.059 -0.629 0.000 1.136 157 L HN 0.237 nan 8.230 nan 0.000 0.466 158 G N -0.052 108.615 108.800 -0.221 0.000 2.527 158 G HA2 0.338 4.310 3.960 0.020 0.000 0.248 158 G HA3 0.338 4.310 3.960 0.020 0.000 0.248 158 G C 0.101 174.952 174.900 -0.081 0.000 1.231 158 G CA -0.271 44.759 45.100 -0.117 0.000 0.838 158 G HN 0.662 nan 8.290 nan 0.000 0.570 159 T N -0.583 113.951 114.554 -0.034 0.000 2.849 159 T HA 0.253 4.615 4.350 0.020 0.000 0.284 159 T C 1.583 176.299 174.700 0.027 0.000 1.004 159 T CA -0.595 61.506 62.100 0.002 0.000 1.021 159 T CB 1.028 69.915 68.868 0.031 0.000 1.013 159 T HN 0.240 nan 8.240 nan 0.000 0.527 160 I N 0.996 121.590 120.570 0.040 0.000 2.394 160 I HA -0.121 4.061 4.170 0.020 0.000 0.251 160 I C 2.720 178.983 176.117 0.243 0.000 1.136 160 I CA 0.984 62.306 61.300 0.036 0.000 1.425 160 I CB -0.366 37.537 38.000 -0.161 0.000 1.079 160 I HN 0.623 nan 8.210 nan 0.000 0.425 161 Q N 0.560 120.508 119.800 0.247 0.000 2.046 161 Q HA -0.189 4.163 4.340 0.020 0.000 0.200 161 Q C 1.811 177.881 176.000 0.115 0.000 0.975 161 Q CA 1.498 57.410 55.803 0.181 0.000 0.836 161 Q CB -0.256 28.541 28.738 0.098 0.000 0.896 161 Q HN 0.389 nan 8.270 nan 0.000 0.428 162 D N -0.065 120.384 120.400 0.081 0.000 2.178 162 D HA -0.125 4.527 4.640 0.020 0.000 0.202 162 D C 1.673 178.017 176.300 0.073 0.000 0.974 162 D CA 0.457 54.492 54.000 0.057 0.000 0.841 162 D CB -0.118 40.699 40.800 0.028 0.000 0.953 162 D HN 0.133 nan 8.370 nan 0.000 0.478 163 L N 1.013 122.293 121.223 0.094 0.000 1.994 163 L HA -0.126 4.226 4.340 0.020 0.000 0.208 163 L C 2.129 179.101 176.870 0.171 0.000 1.071 163 L CA 1.286 56.196 54.840 0.116 0.000 0.745 163 L CB -0.875 41.250 42.059 0.110 0.000 0.892 163 L HN 0.083 nan 8.230 nan 0.000 0.431 164 L N 0.621 121.989 121.223 0.243 0.000 1.997 164 L HA -0.301 4.051 4.340 0.020 0.000 0.216 164 L C 2.594 179.551 176.870 0.144 0.000 1.074 164 L CA 2.523 57.523 54.840 0.267 0.000 0.763 164 L CB -0.811 41.461 42.059 0.355 0.000 0.890 164 L HN 0.521 nan 8.230 nan 0.000 0.434 165 E N -0.038 120.222 120.200 0.100 0.000 2.058 165 E HA -0.322 4.040 4.350 0.020 0.000 0.194 165 E C 2.261 178.892 176.600 0.051 0.000 0.997 165 E CA 1.878 58.311 56.400 0.055 0.000 0.801 165 E CB -0.106 29.616 29.700 0.037 0.000 0.746 165 E HN 0.428 nan 8.360 nan 0.000 0.450 166 K N -0.085 120.350 120.400 0.059 0.000 2.097 166 K HA -0.153 4.179 4.320 0.020 0.000 0.205 166 K C 1.930 178.560 176.600 0.051 0.000 1.050 166 K CA 1.480 57.796 56.287 0.047 0.000 0.938 166 K CB 0.160 32.688 32.500 0.046 0.000 0.718 166 K HN 0.074 nan 8.250 nan 0.000 0.442 167 E N -0.311 119.933 120.200 0.073 0.000 2.170 167 E HA -0.073 4.289 4.350 0.020 0.000 0.191 167 E C 1.795 178.423 176.600 0.046 0.000 0.981 167 E CA 0.808 57.248 56.400 0.066 0.000 0.830 167 E CB 0.059 29.818 29.700 0.098 0.000 0.775 167 E HN 0.359 nan 8.360 nan 0.000 0.470 168 C N -0.596 118.733 119.300 0.049 0.000 3.230 168 C HA 0.372 4.844 4.460 0.020 0.000 0.300 168 C C 1.528 176.528 174.990 0.016 0.000 1.292 168 C CA 0.200 59.235 59.018 0.029 0.000 1.707 168 C CB -0.103 27.659 27.740 0.036 0.000 2.181 168 C HN 0.591 nan 8.230 nan 0.000 0.655 169 G N 1.243 110.055 108.800 0.020 0.000 2.160 169 G HA2 -0.187 3.784 3.960 0.020 0.000 0.251 169 G HA3 -0.187 3.784 3.960 0.020 0.000 0.251 169 G C -0.055 174.847 174.900 0.003 0.000 1.008 169 G CA 0.659 45.765 45.100 0.011 0.000 0.724 169 G HN 0.707 nan 8.290 nan 0.000 0.514 170 V N 0.233 120.149 119.914 0.003 0.000 2.495 170 V HA 0.704 4.836 4.120 0.020 0.000 0.298 170 V C 0.428 176.515 176.094 -0.011 0.000 1.031 170 V CA -0.749 61.545 62.300 -0.010 0.000 0.871 170 V CB 2.030 33.840 31.823 -0.022 0.000 0.988 170 V HN 0.461 nan 8.190 nan 0.000 0.432 171 V N 8.112 128.016 119.914 -0.016 0.000 2.583 171 V HA 0.469 4.600 4.120 0.020 0.000 0.287 171 V C 0.168 176.240 176.094 -0.036 0.000 1.051 171 V CA -0.045 62.245 62.300 -0.017 0.000 1.010 171 V CB 1.070 32.886 31.823 -0.011 0.000 0.988 171 V HN 0.815 nan 8.190 nan 0.000 0.478 172 I N 1.274 121.817 120.570 -0.045 0.000 2.865 172 I HA 0.692 4.874 4.170 0.020 0.000 0.302 172 I C 0.042 176.126 176.117 -0.054 0.000 1.140 172 I CA -0.937 60.315 61.300 -0.079 0.000 1.021 172 I CB 2.032 39.932 38.000 -0.167 0.000 1.233 172 I HN 0.663 nan 8.210 nan 0.000 0.427 173 E N 3.424 123.598 120.200 -0.043 0.000 2.410 173 E HA 0.547 4.909 4.350 0.020 0.000 0.255 173 E C 0.093 176.694 176.600 0.002 0.000 1.194 173 E CA 0.275 56.674 56.400 -0.002 0.000 0.955 173 E CB 0.804 30.521 29.700 0.028 0.000 0.988 173 E HN 1.350 nan 8.360 nan 0.000 0.461 174 G N -1.094 107.736 108.800 0.050 0.000 2.576 174 G HA2 0.169 4.141 3.960 0.020 0.000 0.686 174 G HA3 0.169 4.141 3.960 0.020 0.000 0.686 174 G C -1.332 173.621 174.900 0.089 0.000 1.242 174 G CA -0.407 44.746 45.100 0.089 0.000 0.819 174 G HN 1.035 nan 8.290 nan 0.000 0.655 175 V N 0.956 120.933 119.914 0.106 0.000 2.971 175 V HA 0.909 5.041 4.120 0.020 0.000 0.309 175 V C -0.270 175.887 176.094 0.105 0.000 1.130 175 V CA -0.290 62.062 62.300 0.087 0.000 0.964 175 V CB 2.170 34.024 31.823 0.051 0.000 1.029 175 V HN 1.826 nan 8.190 nan 0.000 0.427 176 N N 2.586 121.339 118.700 0.088 0.000 2.314 176 N HA 0.871 5.623 4.740 0.020 0.000 0.304 176 N C -0.887 174.644 175.510 0.035 0.000 1.073 176 N CA -0.222 52.883 53.050 0.091 0.000 0.822 176 N CB 2.448 41.007 38.487 0.119 0.000 1.280 176 N HN 0.833 nan 8.380 nan 0.000 0.489 177 T N -1.914 112.645 114.554 0.008 0.000 2.903 177 T HA 0.574 4.936 4.350 0.020 0.000 0.299 177 T C -3.001 171.614 174.700 -0.142 0.000 1.093 177 T CA -1.834 60.217 62.100 -0.082 0.000 1.002 177 T CB 1.566 70.347 68.868 -0.144 0.000 1.127 177 T HN 0.332 nan 8.240 nan 0.000 0.488 178 P HA 0.397 nan 4.420 nan 0.000 0.272 178 P C -1.340 175.808 177.300 -0.253 0.000 1.240 178 P CA -0.397 62.684 63.100 -0.032 0.000 0.791 178 P CB 0.191 31.930 31.700 0.064 0.000 0.978 179 Y N -0.766 119.599 120.300 0.108 0.000 2.446 179 Y HA 0.459 5.036 4.550 0.045 0.000 0.345 179 Y C 0.263 176.127 175.900 -0.059 0.000 0.984 179 Y CA -0.825 57.260 58.100 -0.026 0.000 1.058 179 Y CB 1.488 39.885 38.460 -0.106 0.000 1.220 179 Y HN 0.060 nan 8.280 nan 0.000 0.455 180 L N 3.147 124.317 121.223 -0.089 0.000 2.343 180 L HA 0.472 4.824 4.340 0.020 0.000 0.275 180 L C -1.379 175.155 176.870 -0.560 0.000 1.056 180 L CA -0.900 53.816 54.840 -0.206 0.000 0.804 180 L CB 0.968 42.909 42.059 -0.196 0.000 1.203 180 L HN 0.558 nan 8.230 nan 0.000 0.440 181 Y N 1.541 121.641 120.300 -0.334 0.000 2.326 181 Y HA 0.438 4.998 4.550 0.017 0.000 0.329 181 Y C -0.681 174.906 175.900 -0.522 0.000 0.973 181 Y CA -0.550 57.388 58.100 -0.270 0.000 1.162 181 Y CB 1.315 39.770 38.460 -0.008 0.000 1.147 181 Y HN 0.244 nan 8.280 nan 0.000 0.456 182 F N 2.136 122.027 119.950 -0.099 0.000 2.385 182 F HA 0.689 5.227 4.527 0.018 0.000 0.360 182 F C 0.820 176.580 175.800 -0.067 0.000 1.122 182 F CA -0.720 57.169 58.000 -0.185 0.000 1.090 182 F CB 1.311 40.080 39.000 -0.385 0.000 1.150 182 F HN 0.570 nan 8.300 nan 0.000 0.472 183 G N 3.286 112.224 108.800 0.229 0.000 2.597 183 G HA2 0.819 4.791 3.960 0.020 0.000 0.317 183 G HA3 0.819 4.791 3.960 0.020 0.000 0.317 183 G C -1.040 174.146 174.900 0.475 0.000 1.230 183 G CA -1.008 44.319 45.100 0.378 0.000 0.996 183 G HN 0.634 nan 8.290 nan 0.000 0.490 184 M N -1.198 118.645 119.600 0.405 0.000 2.716 184 M HA 0.501 4.993 4.480 0.020 0.000 0.278 184 M C -0.695 175.818 176.300 0.357 0.000 1.281 184 M CA -1.125 54.393 55.300 0.362 0.000 0.814 184 M CB 2.271 35.010 32.600 0.231 0.000 1.719 184 M HN 0.646 nan 8.290 nan 0.000 0.457 185 W N 3.078 124.489 121.300 0.185 0.000 2.493 185 W HA -0.066 4.606 4.660 0.019 0.000 0.337 185 W C -0.150 176.463 176.519 0.156 0.000 1.234 185 W CA 1.380 58.826 57.345 0.167 0.000 1.286 185 W CB 0.395 29.937 29.460 0.136 0.000 1.188 185 W HN 0.998 nan 8.180 nan 0.000 0.564 186 K N 1.522 121.672 120.400 -0.417 0.000 3.610 186 K HA -0.206 4.126 4.320 0.020 0.000 0.283 186 K C 0.585 177.086 176.600 -0.163 0.000 1.210 186 K CA 1.362 57.324 56.287 -0.541 0.000 1.026 186 K CB -1.540 30.459 32.500 -0.835 0.000 1.295 186 K HN 0.530 nan 8.250 nan 0.000 0.468 187 T N 1.879 116.380 114.554 -0.088 0.000 2.891 187 T HA 0.059 4.421 4.350 0.020 0.000 0.296 187 T C 0.076 174.629 174.700 -0.245 0.000 1.025 187 T CA 0.806 62.796 62.100 -0.184 0.000 1.149 187 T CB 0.462 69.330 68.868 0.000 0.000 1.007 187 T HN 0.126 nan 8.240 nan 0.000 0.528 188 T N 4.411 118.653 114.554 -0.520 0.000 2.886 188 T HA 0.549 4.911 4.350 0.020 0.000 0.292 188 T C -0.932 173.407 174.700 -0.602 0.000 1.012 188 T CA -0.458 61.444 62.100 -0.330 0.000 0.982 188 T CB 0.651 69.469 68.868 -0.084 0.000 1.018 188 T HN 0.320 nan 8.240 nan 0.000 0.451 189 F N 2.113 121.960 119.950 -0.172 0.000 2.402 189 F HA 0.652 5.191 4.527 0.019 0.000 0.355 189 F C 0.796 176.524 175.800 -0.120 0.000 1.123 189 F CA -1.032 56.889 58.000 -0.131 0.000 1.021 189 F CB 0.869 39.766 39.000 -0.173 0.000 1.160 189 F HN 0.688 nan 8.300 nan 0.000 0.451 190 A N 2.886 125.732 122.820 0.045 0.000 2.386 190 A HA 0.216 4.548 4.320 0.020 0.000 0.246 190 A C -0.685 176.961 177.584 0.103 0.000 1.089 190 A CA -0.407 51.634 52.037 0.007 0.000 0.790 190 A CB 0.291 19.285 19.000 -0.010 0.000 1.042 190 A HN 0.817 nan 8.150 nan 0.000 0.497 191 W N 1.851 123.191 121.300 0.067 0.000 2.308 191 W HA 0.416 5.088 4.660 0.020 0.000 0.324 191 W C 0.856 177.457 176.519 0.136 0.000 1.387 191 W CA 1.582 58.962 57.345 0.057 0.000 1.250 191 W CB 0.346 29.769 29.460 -0.063 0.000 1.257 191 W HN 0.815 nan 8.180 nan 0.000 0.554 192 H N 0.361 119.593 119.070 0.270 0.000 3.024 192 H HA 0.343 4.910 4.556 0.018 0.000 0.324 192 H C -0.927 174.297 175.328 -0.173 0.000 1.347 192 H CA -0.835 55.282 56.048 0.115 0.000 1.182 192 H CB 0.636 30.383 29.762 -0.025 0.000 1.889 192 H HN 0.286 nan 8.280 nan 0.000 0.528 193 T N -0.409 113.954 114.554 -0.318 0.000 2.936 193 T HA 0.356 4.718 4.350 0.020 0.000 0.282 193 T C 0.120 174.865 174.700 0.075 0.000 1.003 193 T CA -0.958 60.959 62.100 -0.305 0.000 1.005 193 T CB 1.941 70.557 68.868 -0.420 0.000 1.097 193 T HN 0.534 nan 8.240 nan 0.000 0.532 194 E N 1.217 121.490 120.200 0.122 0.000 2.409 194 E HA 0.130 4.492 4.350 0.020 0.000 0.257 194 E C -0.229 176.447 176.600 0.127 0.000 1.150 194 E CA -0.346 56.158 56.400 0.174 0.000 0.942 194 E CB 0.222 29.975 29.700 0.088 0.000 0.979 194 E HN 0.619 nan 8.360 nan 0.000 0.447 195 D N 1.662 122.132 120.400 0.117 0.000 2.525 195 D HA -0.087 4.565 4.640 0.020 0.000 0.235 195 D C 1.010 177.363 176.300 0.088 0.000 1.137 195 D CA 0.436 54.501 54.000 0.109 0.000 0.868 195 D CB 0.278 41.140 40.800 0.104 0.000 1.180 195 D HN 0.265 nan 8.370 nan 0.000 0.465 196 M N 1.105 120.781 119.600 0.127 0.000 2.703 196 M HA -0.260 4.231 4.480 0.020 0.000 0.186 196 M C -0.336 176.171 176.300 0.346 0.000 0.582 196 M CA 0.662 56.086 55.300 0.206 0.000 0.578 196 M CB -1.858 30.895 32.600 0.254 0.000 2.115 196 M HN 0.517 nan 8.290 nan 0.000 0.611 197 D N -0.385 120.153 120.400 0.231 0.000 2.751 197 D HA -0.196 4.456 4.640 0.020 0.000 0.233 197 D C 0.337 176.794 176.300 0.261 0.000 1.149 197 D CA 0.759 54.890 54.000 0.219 0.000 0.682 197 D CB -1.314 39.634 40.800 0.247 0.000 1.068 197 D HN 0.524 nan 8.370 nan 0.000 0.429 198 L N -0.527 120.732 121.223 0.059 0.000 2.473 198 L HA 0.045 4.397 4.340 0.020 0.000 0.265 198 L C 1.244 177.918 176.870 -0.325 0.000 1.243 198 L CA -0.040 54.576 54.840 -0.375 0.000 0.822 198 L CB 0.149 41.899 42.059 -0.516 0.000 1.101 198 L HN -0.016 nan 8.230 nan 0.000 0.507 199 Y N -0.436 119.454 120.300 -0.683 0.000 2.299 199 Y HA 0.274 4.838 4.550 0.023 0.000 0.335 199 Y C 0.693 176.227 175.900 -0.611 0.000 1.287 199 Y CA -0.435 57.176 58.100 -0.816 0.000 1.424 199 Y CB 0.796 38.235 38.460 -1.702 0.000 1.326 199 Y HN 0.534 nan 8.280 nan 0.000 0.567 200 S N 1.369 116.939 115.700 -0.216 0.000 2.599 200 S HA 0.772 5.254 4.470 0.020 0.000 0.287 200 S C -1.206 173.491 174.600 0.162 0.000 1.105 200 S CA -0.897 57.308 58.200 0.008 0.000 0.899 200 S CB 2.051 65.290 63.200 0.066 0.000 1.100 200 S HN 0.655 nan 8.310 nan 0.000 0.482 201 I N 1.694 122.446 120.570 0.303 0.000 2.545 201 I HA 0.556 4.738 4.170 0.020 0.000 0.292 201 I C -1.507 174.785 176.117 0.292 0.000 1.040 201 I CA -0.550 60.933 61.300 0.305 0.000 1.068 201 I CB 1.767 39.950 38.000 0.305 0.000 1.251 201 I HN 0.823 nan 8.210 nan 0.000 0.424 202 N N 6.382 125.256 118.700 0.291 0.000 2.399 202 N HA 0.237 4.989 4.740 0.020 0.000 0.284 202 N C -2.163 173.488 175.510 0.235 0.000 1.025 202 N CA -0.302 52.900 53.050 0.252 0.000 0.885 202 N CB 1.740 40.375 38.487 0.246 0.000 1.339 202 N HN 0.604 nan 8.380 nan 0.000 0.487 203 Y N 3.842 124.151 120.300 0.014 0.000 2.335 203 Y HA 0.467 5.030 4.550 0.022 0.000 0.338 203 Y C -0.916 174.780 175.900 -0.340 0.000 0.977 203 Y CA -0.989 56.904 58.100 -0.344 0.000 1.114 203 Y CB 0.984 39.142 38.460 -0.504 0.000 1.182 203 Y HN 0.439 nan 8.280 nan 0.000 0.463 204 L N 7.340 127.970 121.223 -0.990 0.000 2.282 204 L HA 0.243 4.595 4.340 0.020 0.000 0.287 204 L C 0.788 177.043 176.870 -1.026 0.000 1.075 204 L CA 0.367 54.751 54.840 -0.760 0.000 0.839 204 L CB -0.211 41.567 42.059 -0.468 0.000 1.219 204 L HN 0.824 nan 8.230 nan 0.000 0.434 205 H N 5.402 124.088 119.070 -0.640 0.000 2.363 205 H HA 0.144 4.709 4.556 0.014 0.000 0.301 205 H C 0.120 175.040 175.328 -0.680 0.000 1.074 205 H CA 1.594 57.324 56.048 -0.529 0.000 1.354 205 H CB 0.361 29.921 29.762 -0.337 0.000 1.397 205 H HN 0.586 nan 8.280 nan 0.000 0.516 206 L N -4.232 116.729 121.223 -0.437 0.000 2.653 206 L HA 0.591 4.943 4.340 0.020 0.000 0.257 206 L C 0.039 176.761 176.870 -0.246 0.000 0.969 206 L CA -0.199 54.410 54.840 -0.384 0.000 0.869 206 L CB 2.206 43.953 42.059 -0.519 0.000 1.439 206 L HN 0.363 nan 8.230 nan 0.000 0.414 207 G N 0.957 109.686 108.800 -0.118 0.000 2.508 207 G HA2 -0.062 3.910 3.960 0.020 0.000 0.220 207 G HA3 -0.062 3.910 3.960 0.020 0.000 0.220 207 G C -0.804 174.075 174.900 -0.034 0.000 1.287 207 G CA -0.023 45.062 45.100 -0.025 0.000 0.916 207 G HN 0.934 nan 8.290 nan 0.000 0.574 208 E N 1.743 121.945 120.200 0.003 0.000 2.374 208 E HA 0.495 4.856 4.350 0.020 0.000 0.260 208 E C -1.855 174.672 176.600 -0.121 0.000 1.101 208 E CA -1.429 54.982 56.400 0.018 0.000 0.907 208 E CB 0.177 29.959 29.700 0.136 0.000 1.014 208 E HN 0.289 nan 8.360 nan 0.000 0.427 209 P HA 0.091 nan 4.420 nan 0.000 0.271 209 P C -0.445 176.496 177.300 -0.600 0.000 1.244 209 P CA 0.014 62.763 63.100 -0.584 0.000 0.793 209 P CB 0.555 31.609 31.700 -1.076 0.000 0.984 210 K N 0.357 120.441 120.400 -0.527 0.000 2.426 210 K HA 0.379 4.711 4.320 0.020 0.000 0.254 210 K C -1.071 175.238 176.600 -0.485 0.000 0.936 210 K CA -0.324 55.683 56.287 -0.466 0.000 0.801 210 K CB 1.080 33.351 32.500 -0.381 0.000 1.139 210 K HN 0.324 nan 8.250 nan 0.000 0.424 211 T N 3.489 117.610 114.554 -0.721 0.000 2.799 211 T HA 0.345 4.707 4.350 0.020 0.000 0.286 211 T C -0.968 173.337 174.700 -0.658 0.000 0.973 211 T CA -0.259 61.441 62.100 -0.666 0.000 1.035 211 T CB 0.256 68.580 68.868 -0.906 0.000 0.932 211 T HN 0.366 nan 8.240 nan 0.000 0.469 212 W N 2.253 123.213 121.300 -0.565 0.000 2.627 212 W HA 0.620 5.289 4.660 0.015 0.000 0.339 212 W C -0.878 175.328 176.519 -0.522 0.000 1.058 212 W CA -0.856 56.237 57.345 -0.420 0.000 1.223 212 W CB 0.897 30.204 29.460 -0.254 0.000 1.389 212 W HN 0.582 nan 8.180 nan 0.000 0.541 213 Y N 1.345 121.782 120.300 0.229 0.000 2.446 213 Y HA 0.682 5.244 4.550 0.020 0.000 0.345 213 Y C -0.423 175.697 175.900 0.367 0.000 0.984 213 Y CA -1.347 56.943 58.100 0.316 0.000 1.058 213 Y CB 2.072 40.664 38.460 0.219 0.000 1.220 213 Y HN 0.157 nan 8.280 nan 0.000 0.455 214 V N 3.521 123.856 119.914 0.702 0.000 2.888 214 V HA 0.640 4.772 4.120 0.020 0.000 0.309 214 V C -1.658 174.806 176.094 0.617 0.000 1.114 214 V CA -0.731 61.950 62.300 0.636 0.000 0.940 214 V CB 2.183 34.243 31.823 0.395 0.000 1.021 214 V HN 0.545 nan 8.190 nan 0.000 0.426 215 V N 8.372 128.607 119.914 0.535 0.000 2.427 215 V HA 0.479 4.611 4.120 0.020 0.000 0.286 215 V C -2.154 174.084 176.094 0.239 0.000 1.034 215 V CA -1.859 60.635 62.300 0.324 0.000 0.893 215 V CB 1.805 33.721 31.823 0.156 0.000 0.982 215 V HN 0.841 nan 8.190 nan 0.000 0.452 216 P HA 0.107 nan 4.420 nan 0.000 0.264 216 P C -2.265 175.118 177.300 0.137 0.000 1.193 216 P CA -1.185 62.005 63.100 0.149 0.000 0.763 216 P CB 0.239 32.037 31.700 0.162 0.000 0.810 217 P HA -0.219 nan 4.420 nan 0.000 0.217 217 P C 1.394 178.832 177.300 0.231 0.000 1.151 217 P CA 1.667 64.871 63.100 0.172 0.000 0.849 217 P CB -0.266 31.550 31.700 0.192 0.000 0.787 218 E N -1.635 118.612 120.200 0.079 0.000 2.472 218 E HA -0.194 4.167 4.350 0.020 0.000 0.200 218 E C 0.560 176.884 176.600 -0.461 0.000 1.046 218 E CA 1.045 57.369 56.400 -0.128 0.000 0.871 218 E CB -0.690 28.901 29.700 -0.182 0.000 0.806 218 E HN 0.467 nan 8.360 nan 0.000 0.533 219 H N -0.655 118.503 119.070 0.146 0.000 2.767 219 H HA 0.211 4.779 4.556 0.020 0.000 0.260 219 H C 1.569 176.960 175.328 0.105 0.000 1.172 219 H CA 0.320 56.434 56.048 0.111 0.000 1.048 219 H CB 1.017 30.816 29.762 0.061 0.000 1.697 219 H HN 0.277 nan 8.280 nan 0.000 0.606 220 G N 0.868 109.787 108.800 0.199 0.000 2.469 220 G HA2 -0.281 3.691 3.960 0.020 0.000 0.220 220 G HA3 -0.281 3.691 3.960 0.020 0.000 0.220 220 G C 1.502 176.525 174.900 0.205 0.000 1.136 220 G CA 0.466 45.639 45.100 0.123 0.000 0.759 220 G HN 0.363 nan 8.290 nan 0.000 0.562 221 Q N -0.348 119.643 119.800 0.318 0.000 2.135 221 Q HA -0.061 4.291 4.340 0.020 0.000 0.204 221 Q C 2.834 178.887 176.000 0.090 0.000 0.981 221 Q CA 0.778 56.709 55.803 0.214 0.000 0.856 221 Q CB -0.154 28.691 28.738 0.179 0.000 0.902 221 Q HN 0.420 nan 8.270 nan 0.000 0.425 222 R N 0.241 120.793 120.500 0.086 0.000 2.081 222 R HA -0.151 4.201 4.340 0.020 0.000 0.235 222 R C 2.331 178.580 176.300 -0.085 0.000 1.131 222 R CA 0.989 57.102 56.100 0.023 0.000 0.960 222 R CB -0.411 29.918 30.300 0.049 0.000 0.856 222 R HN 0.215 nan 8.270 nan 0.000 0.436 223 L N 1.648 122.764 121.223 -0.178 0.000 2.056 223 L HA -0.132 4.220 4.340 0.020 0.000 0.207 223 L C 1.837 178.492 176.870 -0.358 0.000 1.078 223 L CA 1.756 56.366 54.840 -0.383 0.000 0.749 223 L CB -0.231 41.439 42.059 -0.647 0.000 0.901 223 L HN 0.101 nan 8.230 nan 0.000 0.433 224 E N -0.574 119.455 120.200 -0.284 0.000 2.085 224 E HA -0.306 4.056 4.350 0.020 0.000 0.194 224 E C 2.291 178.875 176.600 -0.028 0.000 0.994 224 E CA 1.467 57.780 56.400 -0.145 0.000 0.801 224 E CB -0.258 29.442 29.700 -0.001 0.000 0.743 224 E HN 0.433 nan 8.360 nan 0.000 0.453 225 R N 0.690 121.179 120.500 -0.019 0.000 2.083 225 R HA -0.178 4.173 4.340 0.020 0.000 0.237 225 R C 2.397 178.689 176.300 -0.013 0.000 1.137 225 R CA 1.158 57.260 56.100 0.003 0.000 0.951 225 R CB -0.269 30.032 30.300 0.002 0.000 0.851 225 R HN 0.150 nan 8.270 nan 0.000 0.434 226 L N 0.466 121.651 121.223 -0.062 0.000 2.056 226 L HA -0.001 4.351 4.340 0.020 0.000 0.207 226 L C 2.221 179.073 176.870 -0.031 0.000 1.078 226 L CA 2.136 56.929 54.840 -0.080 0.000 0.749 226 L CB -0.695 41.279 42.059 -0.142 0.000 0.901 226 L HN 0.262 nan 8.230 nan 0.000 0.433 227 A N 0.015 122.849 122.820 0.023 0.000 1.933 227 A HA -0.258 4.074 4.320 0.020 0.000 0.218 227 A C 2.533 180.356 177.584 0.400 0.000 1.175 227 A CA 1.794 54.005 52.037 0.291 0.000 0.628 227 A CB -0.740 18.396 19.000 0.227 0.000 0.814 227 A HN 0.586 nan 8.150 nan 0.000 0.444 228 R N 0.241 120.898 120.500 0.261 0.000 2.115 228 R HA -0.167 4.185 4.340 0.020 0.000 0.230 228 R C 2.005 178.335 176.300 0.049 0.000 1.111 228 R CA 1.816 58.024 56.100 0.180 0.000 0.976 228 R CB -0.322 30.067 30.300 0.148 0.000 0.870 228 R HN 0.731 nan 8.270 nan 0.000 0.445 229 E N 0.606 120.810 120.200 0.007 0.000 2.112 229 E HA -0.124 4.238 4.350 0.020 0.000 0.190 229 E C 1.910 178.435 176.600 -0.125 0.000 0.979 229 E CA 0.697 57.066 56.400 -0.053 0.000 0.814 229 E CB -0.031 29.633 29.700 -0.059 0.000 0.762 229 E HN 0.447 nan 8.360 nan 0.000 0.460 230 L N -0.275 120.831 121.223 -0.195 0.000 2.270 230 L HA 0.074 4.426 4.340 0.020 0.000 0.210 230 L C 0.382 176.802 176.870 -0.750 0.000 1.104 230 L CA 0.362 54.901 54.840 -0.502 0.000 0.804 230 L CB 0.187 41.832 42.059 -0.691 0.000 0.937 230 L HN 0.108 nan 8.230 nan 0.000 0.450 231 F N -0.558 119.368 119.950 -0.040 0.000 2.449 231 F HA 0.311 4.850 4.527 0.021 0.000 0.329 231 F C -1.647 174.016 175.800 -0.229 0.000 1.245 231 F CA -1.902 56.025 58.000 -0.123 0.000 1.193 231 F CB 0.131 39.057 39.000 -0.124 0.000 1.425 231 F HN -0.170 nan 8.300 nan 0.000 0.544 232 P HA -0.126 nan 4.420 nan 0.000 0.215 232 P C 1.913 179.154 177.300 -0.097 0.000 1.153 232 P CA 1.529 64.583 63.100 -0.077 0.000 0.853 232 P CB 0.234 31.899 31.700 -0.058 0.000 0.788 233 G N -0.205 108.552 108.800 -0.072 0.000 2.421 233 G HA2 -0.230 3.742 3.960 0.020 0.000 0.216 233 G HA3 -0.230 3.742 3.960 0.020 0.000 0.216 233 G C 1.717 176.543 174.900 -0.124 0.000 1.171 233 G CA 1.090 46.150 45.100 -0.067 0.000 0.775 233 G HN 0.220 nan 8.290 nan 0.000 0.543 234 S N 0.487 116.058 115.700 -0.215 0.000 2.382 234 S HA -0.135 4.347 4.470 0.020 0.000 0.228 234 S C 2.525 176.756 174.600 -0.615 0.000 1.027 234 S CA 1.348 59.303 58.200 -0.408 0.000 0.991 234 S CB -0.344 62.490 63.200 -0.611 0.000 0.823 234 S HN 0.405 nan 8.310 nan 0.000 0.469 235 S N 1.203 116.492 115.700 -0.685 0.000 2.370 235 S HA -0.111 4.371 4.470 0.020 0.000 0.226 235 S C 1.997 176.535 174.600 -0.104 0.000 1.033 235 S CA 1.090 59.074 58.200 -0.361 0.000 1.011 235 S CB -0.161 62.934 63.200 -0.176 0.000 0.852 235 S HN 0.414 nan 8.310 nan 0.000 0.457 236 R N -0.158 120.290 120.500 -0.087 0.000 2.073 236 R HA -0.041 4.311 4.340 0.020 0.000 0.234 236 R C 2.604 178.907 176.300 0.004 0.000 1.134 236 R CA 1.253 57.337 56.100 -0.026 0.000 0.952 236 R CB -0.899 29.385 30.300 -0.026 0.000 0.850 236 R HN 0.526 nan 8.270 nan 0.000 0.433 237 G N -0.315 108.486 108.800 0.001 0.000 2.479 237 G HA2 -0.219 3.753 3.960 0.020 0.000 0.220 237 G HA3 -0.219 3.753 3.960 0.020 0.000 0.220 237 G C 0.182 175.148 174.900 0.110 0.000 1.115 237 G CA 0.824 45.955 45.100 0.052 0.000 0.757 237 G HN 0.432 nan 8.290 nan 0.000 0.560 238 c N -1.458 117.216 118.600 0.123 0.000 3.046 238 c HA 0.579 5.161 4.570 0.020 0.000 0.388 238 c C 1.469 175.663 174.090 0.173 0.000 1.041 238 c CA -0.167 56.271 56.329 0.181 0.000 1.241 238 c CB 0.858 43.553 42.510 0.307 0.000 1.638 238 c HN 0.297 nan 8.230 nan 0.000 0.539 239 G N 2.635 111.524 108.800 0.149 0.000 2.708 239 G HA2 0.369 4.341 3.960 0.020 0.000 0.210 239 G HA3 0.369 4.341 3.960 0.020 0.000 0.210 239 G C 0.726 175.716 174.900 0.150 0.000 1.141 239 G CA 0.830 46.015 45.100 0.142 0.000 0.788 239 G HN 1.703 nan 8.290 nan 0.000 0.531 240 A N 0.020 122.927 122.820 0.145 0.000 2.897 240 A HA 0.462 4.794 4.320 0.020 0.000 0.230 240 A C 0.783 178.323 177.584 -0.073 0.000 0.896 240 A CA -0.344 51.743 52.037 0.083 0.000 1.114 240 A CB -0.561 18.512 19.000 0.122 0.000 1.230 240 A HN 0.450 nan 8.150 nan 0.000 0.481 241 F N -0.883 118.927 119.950 -0.234 0.000 2.502 241 F HA 0.066 4.606 4.527 0.021 0.000 0.298 241 F C 1.083 176.576 175.800 -0.511 0.000 1.111 241 F CA 0.986 58.574 58.000 -0.685 0.000 1.445 241 F CB -0.352 38.403 39.000 -0.410 0.000 1.081 241 F HN 0.209 nan 8.300 nan 0.000 0.558 242 L N 0.419 121.022 121.223 -1.033 0.000 2.353 242 L HA -0.105 4.247 4.340 0.020 0.000 0.220 242 L C 2.458 179.224 176.870 -0.173 0.000 1.133 242 L CA 0.549 55.014 54.840 -0.626 0.000 0.798 242 L CB -0.655 41.187 42.059 -0.361 0.000 0.922 242 L HN 0.114 nan 8.230 nan 0.000 0.445 243 R N -0.225 120.212 120.500 -0.105 0.000 2.159 243 R HA -0.156 4.196 4.340 0.020 0.000 0.237 243 R C 1.842 178.257 176.300 0.191 0.000 1.131 243 R CA 1.240 57.394 56.100 0.090 0.000 0.982 243 R CB -0.833 29.565 30.300 0.164 0.000 0.868 243 R HN 0.622 nan 8.270 nan 0.000 0.453 244 H N 0.677 119.776 119.070 0.048 0.000 2.524 244 H HA 0.061 4.628 4.556 0.019 0.000 0.282 244 H C 0.109 175.449 175.328 0.020 0.000 1.016 244 H CA -0.087 55.995 56.048 0.057 0.000 1.270 244 H CB 0.119 29.936 29.762 0.093 0.000 1.394 244 H HN -0.000 nan 8.280 nan 0.000 0.568 245 K N 0.365 120.825 120.400 0.100 0.000 3.244 245 K HA -0.148 4.184 4.320 0.020 0.000 0.270 245 K C 0.325 176.926 176.600 0.002 0.000 1.016 245 K CA 0.483 56.791 56.287 0.036 0.000 0.754 245 K CB -1.458 31.042 32.500 -0.001 0.000 1.326 245 K HN 0.391 nan 8.250 nan 0.000 0.465 246 V N -4.200 115.698 119.914 -0.026 0.000 3.485 246 V HA 0.439 4.571 4.120 0.020 0.000 0.280 246 V C 0.500 176.499 176.094 -0.158 0.000 1.495 246 V CA 0.441 62.697 62.300 -0.075 0.000 1.018 246 V CB 1.058 32.873 31.823 -0.013 0.000 0.818 246 V HN 0.351 nan 8.190 nan 0.000 0.436 247 A N 1.961 124.647 122.820 -0.223 0.000 2.290 247 A HA 0.802 5.134 4.320 0.020 0.000 0.310 247 A C -0.818 176.667 177.584 -0.165 0.000 1.202 247 A CA -0.420 51.361 52.037 -0.427 0.000 0.837 247 A CB 0.938 19.532 19.000 -0.677 0.000 1.139 247 A HN 0.273 nan 8.150 nan 0.000 0.509 248 L N 3.015 124.089 121.223 -0.249 0.000 2.365 248 L HA 0.621 4.973 4.340 0.020 0.000 0.273 248 L C -0.604 176.325 176.870 0.098 0.000 1.000 248 L CA -0.127 54.607 54.840 -0.177 0.000 0.819 248 L CB 1.322 42.756 42.059 -1.041 0.000 1.284 248 L HN 0.667 nan 8.230 nan 0.000 0.418 249 I N 1.630 122.404 120.570 0.340 0.000 2.534 249 I HA 0.244 4.426 4.170 0.020 0.000 0.288 249 I C 0.310 176.339 176.117 -0.147 0.000 1.077 249 I CA -0.428 60.937 61.300 0.107 0.000 1.051 249 I CB 2.447 40.429 38.000 -0.030 0.000 1.234 249 I HN 0.646 nan 8.210 nan 0.000 0.425 250 S N 5.294 120.675 115.700 -0.532 0.000 2.614 250 S HA 0.373 4.855 4.470 0.020 0.000 0.265 250 S C -1.922 172.091 174.600 -0.979 0.000 1.303 250 S CA -0.986 56.372 58.200 -1.404 0.000 1.000 250 S CB 0.948 63.451 63.200 -1.162 0.000 0.935 250 S HN 0.387 nan 8.310 nan 0.000 0.551 251 P HA -0.086 nan 4.420 nan 0.000 0.216 251 P C 1.432 178.521 177.300 -0.352 0.000 1.150 251 P CA 1.474 64.115 63.100 -0.765 0.000 0.843 251 P CB -0.403 31.080 31.700 -0.361 0.000 0.787 252 T N -0.665 113.704 114.554 -0.310 0.000 2.708 252 T HA -0.093 4.269 4.350 0.020 0.000 0.266 252 T C 1.848 176.464 174.700 -0.140 0.000 1.037 252 T CA 1.405 63.420 62.100 -0.141 0.000 1.146 252 T CB -0.987 67.811 68.868 -0.116 0.000 0.865 252 T HN -0.108 nan 8.240 nan 0.000 0.435 253 V N 1.743 121.528 119.914 -0.214 0.000 2.343 253 V HA -0.134 3.998 4.120 0.020 0.000 0.247 253 V C 2.509 178.491 176.094 -0.187 0.000 1.051 253 V CA 1.464 63.654 62.300 -0.182 0.000 1.036 253 V CB -0.815 30.895 31.823 -0.188 0.000 0.654 253 V HN 0.438 nan 8.190 nan 0.000 0.451 254 L N -0.559 120.500 121.223 -0.274 0.000 2.042 254 L HA -0.213 4.139 4.340 0.020 0.000 0.210 254 L C 2.684 179.539 176.870 -0.025 0.000 1.076 254 L CA 1.751 56.447 54.840 -0.240 0.000 0.749 254 L CB -0.707 41.036 42.059 -0.526 0.000 0.893 254 L HN 0.294 nan 8.230 nan 0.000 0.432 255 K N 0.221 120.659 120.400 0.063 0.000 2.002 255 K HA -0.204 4.128 4.320 0.020 0.000 0.209 255 K C 1.975 178.593 176.600 0.031 0.000 1.048 255 K CA 1.545 57.906 56.287 0.123 0.000 0.930 255 K CB -0.221 32.360 32.500 0.135 0.000 0.714 255 K HN 0.348 nan 8.250 nan 0.000 0.438 256 E N 0.522 120.717 120.200 -0.009 0.000 2.219 256 E HA -0.163 4.199 4.350 0.020 0.000 0.198 256 E C 1.188 177.768 176.600 -0.034 0.000 0.998 256 E CA 0.879 57.265 56.400 -0.025 0.000 0.818 256 E CB 0.024 29.697 29.700 -0.044 0.000 0.741 256 E HN 0.264 nan 8.360 nan 0.000 0.477 257 N N -0.838 117.835 118.700 -0.046 0.000 2.203 257 N HA 0.046 4.798 4.740 0.020 0.000 0.207 257 N C 0.461 175.944 175.510 -0.044 0.000 1.130 257 N CA 0.706 53.722 53.050 -0.056 0.000 0.861 257 N CB 1.558 39.991 38.487 -0.089 0.000 1.005 257 N HN 0.188 nan 8.380 nan 0.000 0.507 258 G N 1.426 110.213 108.800 -0.021 0.000 2.198 258 G HA2 -0.236 3.736 3.960 0.020 0.000 0.260 258 G HA3 -0.236 3.736 3.960 0.020 0.000 0.260 258 G C -0.075 174.810 174.900 -0.025 0.000 1.025 258 G CA -0.192 44.897 45.100 -0.020 0.000 0.769 258 G HN 0.207 nan 8.290 nan 0.000 0.507 259 I N 1.942 122.511 120.570 -0.000 0.000 2.325 259 I HA 0.289 4.471 4.170 0.020 0.000 0.291 259 I C -1.436 174.749 176.117 0.113 0.000 1.019 259 I CA -3.065 58.235 61.300 -0.000 0.000 1.302 259 I CB 0.619 38.571 38.000 -0.080 0.000 1.401 259 I HN -0.004 nan 8.210 nan 0.000 0.485 260 P HA 0.394 nan 4.420 nan 0.000 0.275 260 P C -1.000 176.447 177.300 0.245 0.000 1.227 260 P CA 0.087 63.234 63.100 0.078 0.000 0.781 260 P CB 0.931 32.612 31.700 -0.031 0.000 0.906 261 F N -0.270 119.723 119.950 0.072 0.000 2.779 261 F HA 0.639 5.178 4.527 0.019 0.000 0.316 261 F C -1.629 174.281 175.800 0.183 0.000 1.164 261 F CA -0.999 57.099 58.000 0.163 0.000 0.924 261 F CB 1.320 40.459 39.000 0.232 0.000 1.348 261 F HN 0.099 nan 8.300 nan 0.000 0.467 262 N N 0.472 119.356 118.700 0.306 0.000 2.396 262 N HA 0.485 5.237 4.740 0.020 0.000 0.275 262 N C -1.909 173.843 175.510 0.404 0.000 1.218 262 N CA -0.874 52.268 53.050 0.152 0.000 0.812 262 N CB 3.174 41.718 38.487 0.096 0.000 1.592 262 N HN 0.877 nan 8.380 nan 0.000 0.480 263 R N 0.561 121.231 120.500 0.283 0.000 2.740 263 R HA 0.812 5.164 4.340 0.020 0.000 0.282 263 R C -1.047 175.307 176.300 0.090 0.000 0.969 263 R CA -0.730 55.495 56.100 0.209 0.000 0.918 263 R CB 2.021 32.496 30.300 0.292 0.000 1.175 263 R HN 0.584 nan 8.270 nan 0.000 0.464 264 I N 0.749 121.327 120.570 0.014 0.000 2.842 264 I HA 0.256 4.438 4.170 0.020 0.000 0.297 264 I C -1.374 174.729 176.117 -0.024 0.000 1.380 264 I CA -0.507 60.797 61.300 0.007 0.000 1.018 264 I CB 3.153 41.136 38.000 -0.029 0.000 1.311 264 I HN 0.779 nan 8.210 nan 0.000 0.439 265 T N 5.442 119.980 114.554 -0.027 0.000 2.758 265 T HA 0.275 4.637 4.350 0.020 0.000 0.285 265 T C -0.661 173.972 174.700 -0.112 0.000 0.981 265 T CA -0.209 61.809 62.100 -0.137 0.000 0.965 265 T CB 1.132 69.829 68.868 -0.286 0.000 0.927 265 T HN 0.528 nan 8.240 nan 0.000 0.448 266 Q N 3.097 122.837 119.800 -0.100 0.000 2.256 266 Q HA 0.284 4.636 4.340 0.020 0.000 0.254 266 Q C -0.552 175.344 176.000 -0.173 0.000 0.916 266 Q CA -0.367 55.375 55.803 -0.101 0.000 0.932 266 Q CB 0.848 29.598 28.738 0.021 0.000 1.207 266 Q HN 0.626 nan 8.270 nan 0.000 0.426 267 E N 1.375 121.495 120.200 -0.134 0.000 2.249 267 E HA 0.556 4.918 4.350 0.020 0.000 0.263 267 E C -0.929 175.571 176.600 -0.167 0.000 0.950 267 E CA -0.984 55.338 56.400 -0.131 0.000 0.827 267 E CB 1.389 31.072 29.700 -0.028 0.000 1.220 267 E HN 0.761 nan 8.360 nan 0.000 0.411 268 A N 0.503 123.222 122.820 -0.168 0.000 2.540 268 A HA 0.379 4.711 4.320 0.020 0.000 0.239 268 A C 1.112 178.585 177.584 -0.186 0.000 1.061 268 A CA 1.007 52.904 52.037 -0.233 0.000 0.758 268 A CB -0.680 18.218 19.000 -0.170 0.000 0.991 268 A HN 0.853 nan 8.150 nan 0.000 0.502 269 G N 1.524 110.139 108.800 -0.308 0.000 2.176 269 G HA2 -0.156 3.816 3.960 0.020 0.000 0.232 269 G HA3 -0.156 3.816 3.960 0.020 0.000 0.232 269 G C -0.148 174.753 174.900 0.001 0.000 0.986 269 G CA 0.352 45.433 45.100 -0.031 0.000 0.643 269 G HN 0.887 nan 8.290 nan 0.000 0.522 270 E N -0.595 119.464 120.200 -0.234 0.000 2.212 270 E HA 0.658 5.020 4.350 0.020 0.000 0.268 270 E C -0.884 175.628 176.600 -0.147 0.000 0.902 270 E CA -0.945 55.398 56.400 -0.096 0.000 0.779 270 E CB 1.477 31.126 29.700 -0.086 0.000 1.172 270 E HN 0.108 nan 8.360 nan 0.000 0.409 271 F N 1.733 121.757 119.950 0.124 0.000 2.385 271 F HA 0.339 4.873 4.527 0.012 0.000 0.336 271 F C 0.288 176.097 175.800 0.014 0.000 1.100 271 F CA -0.557 57.558 58.000 0.192 0.000 1.116 271 F CB 0.871 40.082 39.000 0.352 0.000 1.166 271 F HN 0.144 nan 8.300 nan 0.000 0.511 272 M N 3.258 122.922 119.600 0.105 0.000 2.383 272 M HA 0.425 4.917 4.480 0.020 0.000 0.325 272 M C -1.026 175.211 176.300 -0.105 0.000 1.092 272 M CA -0.980 54.189 55.300 -0.219 0.000 0.961 272 M CB 1.707 33.779 32.600 -0.880 0.000 1.672 272 M HN 0.149 nan 8.290 nan 0.000 0.438 273 V N 2.376 122.207 119.914 -0.139 0.000 2.409 273 V HA 0.536 4.668 4.120 0.020 0.000 0.291 273 V C 0.246 176.109 176.094 -0.384 0.000 1.020 273 V CA -0.653 61.541 62.300 -0.176 0.000 0.848 273 V CB 1.900 33.633 31.823 -0.149 0.000 0.990 273 V HN 0.973 nan 8.190 nan 0.000 0.430 274 T N 2.656 116.978 114.554 -0.385 0.000 2.907 274 T HA 0.704 5.066 4.350 0.020 0.000 0.284 274 T C -0.621 173.775 174.700 -0.506 0.000 1.004 274 T CA -0.310 61.563 62.100 -0.379 0.000 1.063 274 T CB 0.836 69.438 68.868 -0.443 0.000 0.992 274 T HN 0.161 nan 8.240 nan 0.000 0.483 275 F N 2.076 121.905 119.950 -0.202 0.000 2.432 275 F HA 0.499 5.041 4.527 0.025 0.000 0.329 275 F C -2.024 173.474 175.800 -0.502 0.000 1.076 275 F CA -2.720 55.029 58.000 -0.417 0.000 1.018 275 F CB 0.954 39.807 39.000 -0.244 0.000 1.201 275 F HN 0.384 nan 8.300 nan 0.000 0.489 276 P HA -0.139 nan 4.420 nan 0.000 0.260 276 P C -0.430 176.683 177.300 -0.313 0.000 1.172 276 P CA 0.929 63.707 63.100 -0.536 0.000 0.760 276 P CB -0.155 30.979 31.700 -0.944 0.000 0.773 277 Y N 1.759 121.908 120.300 -0.252 0.000 4.490 277 Y HA -0.233 4.328 4.550 0.018 0.000 0.233 277 Y C 0.616 176.437 175.900 -0.131 0.000 1.101 277 Y CA 1.250 59.248 58.100 -0.170 0.000 2.010 277 Y CB -1.715 36.749 38.460 0.006 0.000 1.622 277 Y HN 0.478 nan 8.280 nan 0.000 0.675 278 G N 1.366 110.079 108.800 -0.144 0.000 2.530 278 G HA2 0.337 4.309 3.960 0.020 0.000 0.313 278 G HA3 0.337 4.309 3.960 0.020 0.000 0.313 278 G C -0.556 174.355 174.900 0.019 0.000 0.971 278 G CA -0.342 44.741 45.100 -0.028 0.000 1.237 278 G HN 0.360 nan 8.290 nan 0.000 0.446 279 Y N 3.530 123.830 120.300 0.000 0.000 2.717 279 Y HA 0.108 4.671 4.550 0.022 0.000 0.330 279 Y C 1.471 177.608 175.900 0.395 0.000 1.217 279 Y CA 0.508 58.669 58.100 0.101 0.000 1.506 279 Y CB 0.452 38.956 38.460 0.073 0.000 1.268 279 Y HN 0.648 nan 8.280 nan 0.000 0.561 280 H N 0.948 120.195 119.070 0.295 0.000 2.928 280 H HA 0.931 5.498 4.556 0.019 0.000 0.371 280 H C -1.481 173.670 175.328 -0.295 0.000 1.186 280 H CA -1.380 54.725 56.048 0.095 0.000 1.134 280 H CB 1.493 31.343 29.762 0.146 0.000 1.824 280 H HN 0.645 nan 8.280 nan 0.000 0.554 281 A N 0.304 122.791 122.820 -0.556 0.000 2.609 281 A HA 0.868 5.200 4.320 0.020 0.000 0.291 281 A C -0.539 176.887 177.584 -0.263 0.000 1.096 281 A CA -0.269 51.399 52.037 -0.614 0.000 0.684 281 A CB 1.945 20.024 19.000 -1.535 0.000 1.282 281 A HN 1.342 nan 8.150 nan 0.000 0.412 282 G N -1.287 107.433 108.800 -0.134 0.000 2.342 282 G HA2 0.734 4.705 3.960 0.020 0.000 0.297 282 G HA3 0.734 4.705 3.960 0.020 0.000 0.297 282 G C -1.337 173.529 174.900 -0.057 0.000 1.313 282 G CA 0.178 45.172 45.100 -0.178 0.000 0.830 282 G HN 2.053 nan 8.290 nan 0.000 0.506 283 F N -1.413 118.348 119.950 -0.315 0.000 2.668 283 F HA 0.746 5.285 4.527 0.021 0.000 0.309 283 F C -1.021 174.695 175.800 -0.140 0.000 1.117 283 F CA -1.578 56.223 58.000 -0.332 0.000 0.951 283 F CB 1.293 39.702 39.000 -0.984 0.000 1.323 283 F HN 0.364 nan 8.300 nan 0.000 0.451 284 N N 0.657 119.454 118.700 0.162 0.000 2.473 284 N HA 0.191 4.943 4.740 0.020 0.000 0.291 284 N C 0.090 175.903 175.510 0.504 0.000 1.083 284 N CA -0.439 52.734 53.050 0.204 0.000 0.951 284 N CB 1.052 39.665 38.487 0.211 0.000 1.164 284 N HN 0.752 nan 8.380 nan 0.000 0.480 285 H N 0.184 119.373 119.070 0.198 0.000 2.529 285 H HA 0.251 4.819 4.556 0.020 0.000 0.277 285 H C 1.236 176.777 175.328 0.355 0.000 0.999 285 H CA 0.584 56.824 56.048 0.320 0.000 1.256 285 H CB 0.223 30.014 29.762 0.047 0.000 1.402 285 H HN 0.784 nan 8.280 nan 0.000 0.566 286 G N -1.254 107.805 108.800 0.432 0.000 2.327 286 G HA2 0.073 4.045 3.960 0.020 0.000 0.291 286 G HA3 0.073 4.045 3.960 0.020 0.000 0.291 286 G C -1.471 173.620 174.900 0.318 0.000 1.290 286 G CA -0.907 44.414 45.100 0.367 0.000 0.857 286 G HN 0.082 nan 8.290 nan 0.000 0.520 287 F N 2.964 123.033 119.950 0.199 0.000 2.590 287 F HA 0.413 4.952 4.527 0.020 0.000 0.389 287 F C 0.827 176.739 175.800 0.186 0.000 1.049 287 F CA 0.616 58.742 58.000 0.210 0.000 1.199 287 F CB -0.169 38.932 39.000 0.168 0.000 1.058 287 F HN 0.726 nan 8.300 nan 0.000 0.556 288 N N 4.519 122.799 118.700 -0.700 0.000 2.934 288 N HA 0.559 5.311 4.740 0.020 0.000 0.253 288 N C -2.094 173.030 175.510 -0.644 0.000 1.466 288 N CA -1.153 51.502 53.050 -0.657 0.000 0.858 288 N CB 1.751 40.077 38.487 -0.269 0.000 1.459 288 N HN 0.634 nan 8.380 nan 0.000 0.532 289 C N 1.005 120.034 119.300 -0.453 0.000 2.481 289 C HA 0.873 5.345 4.460 0.020 0.000 0.324 289 C C -0.629 174.198 174.990 -0.272 0.000 1.170 289 C CA 0.110 58.873 59.018 -0.427 0.000 1.361 289 C CB 0.129 27.647 27.740 -0.369 0.000 1.977 289 C HN 0.873 nan 8.230 nan 0.000 0.459 290 A N 4.289 126.986 122.820 -0.205 0.000 2.384 290 A HA 0.880 5.212 4.320 0.020 0.000 0.312 290 A C -1.062 176.600 177.584 0.130 0.000 1.113 290 A CA -0.431 51.567 52.037 -0.065 0.000 0.779 290 A CB 1.339 20.282 19.000 -0.095 0.000 1.307 290 A HN 0.928 nan 8.150 nan 0.000 0.436 291 E N 0.203 120.534 120.200 0.218 0.000 2.248 291 E HA 0.694 5.056 4.350 0.020 0.000 0.267 291 E C -0.891 175.932 176.600 0.371 0.000 0.877 291 E CA -0.675 55.947 56.400 0.369 0.000 0.759 291 E CB 1.904 31.925 29.700 0.537 0.000 1.182 291 E HN 1.093 nan 8.360 nan 0.000 0.418 292 A N 4.242 127.318 122.820 0.426 0.000 2.572 292 A HA 0.791 5.123 4.320 0.020 0.000 0.295 292 A C -1.552 176.248 177.584 0.360 0.000 1.072 292 A CA -0.675 51.581 52.037 0.365 0.000 0.691 292 A CB 1.318 20.483 19.000 0.275 0.000 1.291 292 A HN 0.649 nan 8.150 nan 0.000 0.404 293 I N 0.880 121.616 120.570 0.276 0.000 2.841 293 I HA 0.304 4.486 4.170 0.020 0.000 0.298 293 I C -1.318 174.923 176.117 0.206 0.000 1.304 293 I CA -0.840 60.600 61.300 0.233 0.000 1.019 293 I CB 2.108 40.185 38.000 0.128 0.000 1.282 293 I HN 0.754 nan 8.210 nan 0.000 0.432 294 N N 5.597 124.388 118.700 0.151 0.000 2.503 294 N HA 0.494 5.245 4.740 0.020 0.000 0.267 294 N C -1.076 174.474 175.510 0.067 0.000 1.214 294 N CA 0.242 53.319 53.050 0.045 0.000 0.959 294 N CB 1.098 39.552 38.487 -0.055 0.000 1.142 294 N HN 0.441 nan 8.380 nan 0.000 0.455 295 F N -1.684 118.160 119.950 -0.176 0.000 2.685 295 F HA 0.848 5.384 4.527 0.015 0.000 0.315 295 F C -1.248 174.346 175.800 -0.342 0.000 1.126 295 F CA -1.313 56.535 58.000 -0.252 0.000 0.950 295 F CB 0.950 39.810 39.000 -0.233 0.000 1.360 295 F HN 0.429 nan 8.300 nan 0.000 0.469 296 A N 0.769 123.445 122.820 -0.240 0.000 2.423 296 A HA 0.904 5.236 4.320 0.020 0.000 0.304 296 A C -0.584 176.981 177.584 -0.033 0.000 1.104 296 A CA -0.177 51.684 52.037 -0.293 0.000 0.757 296 A CB 1.457 20.189 19.000 -0.447 0.000 1.313 296 A HN 1.338 nan 8.150 nan 0.000 0.423 297 T N -2.109 112.507 114.554 0.104 0.000 2.864 297 T HA 0.664 5.026 4.350 0.020 0.000 0.289 297 T C -2.491 172.367 174.700 0.263 0.000 1.082 297 T CA -1.638 60.539 62.100 0.128 0.000 1.009 297 T CB 1.328 70.226 68.868 0.051 0.000 1.234 297 T HN 0.168 nan 8.240 nan 0.000 0.526 298 P HA 0.013 nan 4.420 nan 0.000 0.219 298 P C 1.490 178.904 177.300 0.190 0.000 1.146 298 P CA 0.711 63.913 63.100 0.170 0.000 0.808 298 P CB 0.089 31.846 31.700 0.096 0.000 0.779 299 R N -1.483 119.151 120.500 0.225 0.000 2.115 299 R HA -0.144 4.208 4.340 0.020 0.000 0.230 299 R C 2.070 178.569 176.300 0.332 0.000 1.111 299 R CA 1.110 57.347 56.100 0.228 0.000 0.976 299 R CB -0.750 29.671 30.300 0.202 0.000 0.870 299 R HN 0.209 nan 8.270 nan 0.000 0.445 300 W N 1.291 122.738 121.300 0.246 0.000 2.374 300 W HA -0.167 4.513 4.660 0.034 0.000 0.288 300 W C 1.361 177.991 176.519 0.185 0.000 1.218 300 W CA 0.894 58.372 57.345 0.221 0.000 1.245 300 W CB -0.074 29.507 29.460 0.202 0.000 1.126 300 W HN -0.010 nan 8.180 nan 0.000 0.545 301 I N 1.132 121.635 120.570 -0.113 0.000 2.145 301 I HA -0.361 3.821 4.170 0.020 0.000 0.244 301 I C 1.835 177.620 176.117 -0.552 0.000 1.075 301 I CA 2.249 63.275 61.300 -0.456 0.000 1.332 301 I CB -1.376 36.553 38.000 -0.119 0.000 1.033 301 I HN -0.002 nan 8.210 nan 0.000 0.410 302 D N -0.196 120.010 120.400 -0.324 0.000 2.178 302 D HA -0.170 4.482 4.640 0.020 0.000 0.202 302 D C 2.172 178.216 176.300 -0.427 0.000 0.974 302 D CA 1.163 54.959 54.000 -0.341 0.000 0.841 302 D CB -0.286 40.335 40.800 -0.298 0.000 0.953 302 D HN 0.370 nan 8.370 nan 0.000 0.478 303 Y N 0.877 120.927 120.300 -0.417 0.000 2.200 303 Y HA -0.047 4.516 4.550 0.020 0.000 0.290 303 Y C 2.668 178.288 175.900 -0.467 0.000 1.137 303 Y CA 1.321 59.198 58.100 -0.371 0.000 1.163 303 Y CB -0.701 37.620 38.460 -0.232 0.000 0.988 303 Y HN -0.004 nan 8.280 nan 0.000 0.518 304 G N 0.149 108.480 108.800 -0.782 0.000 2.469 304 G HA2 -0.281 3.691 3.960 0.020 0.000 0.220 304 G HA3 -0.281 3.691 3.960 0.020 0.000 0.220 304 G C 1.576 176.279 174.900 -0.328 0.000 1.136 304 G CA 1.124 45.843 45.100 -0.634 0.000 0.759 304 G HN 0.344 nan 8.290 nan 0.000 0.562 305 K N -0.316 119.872 120.400 -0.353 0.000 2.211 305 K HA 0.108 4.440 4.320 0.020 0.000 0.203 305 K C 2.180 178.680 176.600 -0.167 0.000 1.050 305 K CA 0.931 57.088 56.287 -0.218 0.000 0.945 305 K CB -0.086 32.287 32.500 -0.212 0.000 0.732 305 K HN 0.365 nan 8.250 nan 0.000 0.451 306 M N 0.239 119.726 119.600 -0.189 0.000 2.371 306 M HA 0.197 4.689 4.480 0.020 0.000 0.246 306 M C 0.203 176.428 176.300 -0.125 0.000 1.103 306 M CA -0.354 54.848 55.300 -0.164 0.000 1.010 306 M CB 0.713 33.177 32.600 -0.226 0.000 1.457 306 M HN -0.075 nan 8.290 nan 0.000 0.486 307 A N 1.318 124.087 122.820 -0.085 0.000 2.488 307 A HA 0.382 4.714 4.320 0.020 0.000 0.249 307 A C 0.447 178.035 177.584 0.007 0.000 1.083 307 A CA -0.078 51.949 52.037 -0.018 0.000 0.768 307 A CB 0.220 19.246 19.000 0.043 0.000 1.017 307 A HN 0.314 nan 8.150 nan 0.000 0.496 308 S N 1.367 117.095 115.700 0.047 0.000 2.584 308 S HA 0.330 4.812 4.470 0.020 0.000 0.270 308 S C -0.042 174.620 174.600 0.102 0.000 1.346 308 S CA -0.176 58.071 58.200 0.078 0.000 1.018 308 S CB 0.370 63.639 63.200 0.114 0.000 0.899 308 S HN 0.697 nan 8.310 nan 0.000 0.542 309 Q N 0.684 120.561 119.800 0.129 0.000 2.347 309 Q HA 0.290 4.642 4.340 0.020 0.000 0.271 309 Q C -0.686 175.466 176.000 0.253 0.000 1.064 309 Q CA -0.543 55.379 55.803 0.197 0.000 0.800 309 Q CB 1.627 30.485 28.738 0.201 0.000 1.304 309 Q HN 0.794 nan 8.270 nan 0.000 0.438 310 C N 2.200 121.683 119.300 0.304 0.000 2.576 310 C HA 0.420 4.892 4.460 0.020 0.000 0.401 310 C C 0.748 175.916 174.990 0.297 0.000 1.314 310 C CA 0.088 59.287 59.018 0.302 0.000 1.855 310 C CB -0.834 27.116 27.740 0.349 0.000 2.537 310 C HN 0.766 nan 8.230 nan 0.000 0.578 311 S N 3.156 118.986 115.700 0.216 0.000 2.730 311 S HA 0.052 4.534 4.470 0.020 0.000 0.244 311 S C 1.373 176.018 174.600 0.075 0.000 1.022 311 S CA 0.155 58.425 58.200 0.117 0.000 1.014 311 S CB -0.512 62.756 63.200 0.113 0.000 0.963 311 S HN 1.001 nan 8.310 nan 0.000 0.540 312 c N 1.628 120.305 118.600 0.129 0.000 2.398 312 c HA 0.161 4.743 4.570 0.020 0.000 0.279 312 c C 2.499 176.601 174.090 0.021 0.000 1.250 312 c CA 0.601 56.993 56.329 0.105 0.000 1.786 312 c CB -1.756 40.872 42.510 0.197 0.000 2.018 312 c HN 0.756 nan 8.230 nan 0.000 0.494 313 G N 0.276 109.073 108.800 -0.005 0.000 3.922 313 G HA2 -0.348 3.624 3.960 0.020 0.000 0.208 313 G HA3 -0.348 3.624 3.960 0.020 0.000 0.208 313 G C 0.766 175.629 174.900 -0.061 0.000 1.491 313 G CA 0.792 45.862 45.100 -0.050 0.000 1.017 313 G HN 0.377 nan 8.290 nan 0.000 0.603 314 E N 1.083 121.207 120.200 -0.128 0.000 2.217 314 E HA -0.213 4.149 4.350 0.020 0.000 0.219 314 E C 2.818 179.338 176.600 -0.133 0.000 1.070 314 E CA 3.549 59.796 56.400 -0.256 0.000 0.889 314 E CB -0.692 28.545 29.700 -0.772 0.000 0.768 314 E HN 1.225 nan 8.360 nan 0.000 0.465 315 A N 0.398 123.223 122.820 0.009 0.000 1.972 315 A HA -0.152 4.180 4.320 0.020 0.000 0.219 315 A C 0.275 177.923 177.584 0.107 0.000 1.169 315 A CA 1.142 53.263 52.037 0.140 0.000 0.635 315 A CB -0.488 18.672 19.000 0.267 0.000 0.810 315 A HN 0.343 nan 8.150 nan 0.000 0.446 316 R N -0.819 119.719 120.500 0.063 0.000 2.485 316 R HA -0.138 4.214 4.340 0.020 0.000 0.271 316 R C -0.073 176.298 176.300 0.118 0.000 0.970 316 R CA 0.376 56.507 56.100 0.052 0.000 0.849 316 R CB -1.817 28.500 30.300 0.029 0.000 2.213 316 R HN 0.295 nan 8.270 nan 0.000 0.527 317 V N 1.331 121.353 119.914 0.181 0.000 5.209 317 V HA 0.539 4.671 4.120 0.020 0.000 0.273 317 V C 1.556 177.816 176.094 0.276 0.000 1.376 317 V CA 0.681 63.135 62.300 0.256 0.000 0.689 317 V CB 0.765 32.815 31.823 0.379 0.000 1.297 317 V HN 0.840 nan 8.190 nan 0.000 0.391 318 T N -2.289 112.471 114.554 0.344 0.000 2.940 318 T HA 0.556 4.918 4.350 0.020 0.000 0.288 318 T C 0.359 175.362 174.700 0.505 0.000 1.033 318 T CA -0.609 61.708 62.100 0.361 0.000 1.033 318 T CB 0.610 nan 68.868 nan 0.000 1.079 318 T HN 0.158 nan 8.240 nan 0.000 0.496 319 F N 1.424 121.494 119.950 0.201 0.000 2.120 319 F HA -0.106 4.431 4.527 0.016 0.000 0.300 319 F C 2.909 178.846 175.800 0.228 0.000 1.095 319 F CA 1.726 59.844 58.000 0.197 0.000 1.249 319 F CB -1.196 37.892 39.000 0.147 0.000 0.995 319 F HN 0.523 nan 8.300 nan 0.000 0.480 320 S N -0.412 115.523 115.700 0.391 0.000 2.440 320 S HA -0.219 4.263 4.470 0.020 0.000 0.238 320 S C 2.022 176.864 174.600 0.404 0.000 1.010 320 S CA 0.981 59.384 58.200 0.339 0.000 0.972 320 S CB -0.439 62.968 63.200 0.345 0.000 0.774 320 S HN 0.368 nan 8.310 nan 0.000 0.501 321 M N 0.909 120.764 119.600 0.425 0.000 2.419 321 M HA -0.057 4.435 4.480 0.020 0.000 0.264 321 M C 1.900 178.333 176.300 0.221 0.000 1.082 321 M CA 0.754 56.307 55.300 0.422 0.000 1.119 321 M CB -0.062 32.750 32.600 0.353 0.000 1.398 321 M HN 0.217 nan 8.290 nan 0.000 0.453 322 D N 0.532 121.107 120.400 0.292 0.000 2.106 322 D HA -0.184 4.468 4.640 0.020 0.000 0.191 322 D C 1.675 178.007 176.300 0.052 0.000 0.997 322 D CA 1.849 56.032 54.000 0.305 0.000 0.834 322 D CB 0.210 41.137 40.800 0.211 0.000 0.956 322 D HN 0.396 nan 8.370 nan 0.000 0.448 323 A N -0.425 122.331 122.820 -0.106 0.000 2.015 323 A HA -0.113 4.219 4.320 0.020 0.000 0.219 323 A C 2.070 179.434 177.584 -0.366 0.000 1.163 323 A CA 0.837 52.700 52.037 -0.290 0.000 0.646 323 A CB -0.901 17.873 19.000 -0.378 0.000 0.806 323 A HN 0.257 nan 8.150 nan 0.000 0.448 324 F N -0.425 119.517 119.950 -0.013 0.000 2.186 324 F HA -0.088 4.444 4.527 0.009 0.000 0.299 324 F C 2.348 178.095 175.800 -0.089 0.000 1.090 324 F CA 1.236 59.241 58.000 0.009 0.000 1.307 324 F CB -0.670 38.395 39.000 0.108 0.000 1.019 324 F HN 0.025 nan 8.300 nan 0.000 0.489 325 V N -0.140 119.729 119.914 -0.076 0.000 2.379 325 V HA -0.214 3.918 4.120 0.020 0.000 0.245 325 V C 2.514 178.543 176.094 -0.108 0.000 1.044 325 V CA 1.622 63.817 62.300 -0.175 0.000 1.036 325 V CB -0.605 30.877 31.823 -0.568 0.000 0.664 325 V HN 0.196 nan 8.190 nan 0.000 0.453 326 R N -0.205 120.143 120.500 -0.255 0.000 2.083 326 R HA -0.162 4.190 4.340 0.020 0.000 0.237 326 R C 2.150 178.260 176.300 -0.317 0.000 1.137 326 R CA 1.849 57.583 56.100 -0.612 0.000 0.951 326 R CB -0.122 29.742 30.300 -0.726 0.000 0.851 326 R HN 0.354 nan 8.270 nan 0.000 0.434 327 I N 0.174 120.625 120.570 -0.198 0.000 2.494 327 I HA -0.131 4.051 4.170 0.020 0.000 0.250 327 I C 2.113 178.186 176.117 -0.073 0.000 1.112 327 I CA 1.056 62.282 61.300 -0.122 0.000 1.438 327 I CB -0.804 37.140 38.000 -0.092 0.000 1.111 327 I HN 0.240 nan 8.210 nan 0.000 0.431 328 L N -0.199 120.997 121.223 -0.045 0.000 2.375 328 L HA 0.018 4.370 4.340 0.020 0.000 0.215 328 L C 0.531 177.364 176.870 -0.061 0.000 1.108 328 L CA 0.687 55.498 54.840 -0.049 0.000 0.830 328 L CB -0.095 41.941 42.059 -0.038 0.000 0.959 328 L HN 0.292 nan 8.230 nan 0.000 0.457 329 Q N -0.478 119.293 119.800 -0.049 0.000 2.903 329 Q HA 0.161 4.513 4.340 0.020 0.000 0.342 329 Q C -1.863 174.147 176.000 0.017 0.000 0.808 329 Q CA -1.230 54.557 55.803 -0.026 0.000 1.004 329 Q CB 1.105 29.824 28.738 -0.032 0.000 1.470 329 Q HN 0.052 nan 8.270 nan 0.000 0.387 330 P HA -0.244 nan 4.420 nan 0.000 0.218 330 P C 1.127 178.483 177.300 0.094 0.000 1.148 330 P CA 1.194 64.307 63.100 0.023 0.000 0.822 330 P CB 0.451 32.138 31.700 -0.022 0.000 0.784 331 E N 0.724 120.961 120.200 0.061 0.000 2.077 331 E HA -0.176 4.185 4.350 0.020 0.000 0.193 331 E C 1.921 178.582 176.600 0.101 0.000 0.989 331 E CA 1.041 57.482 56.400 0.069 0.000 0.800 331 E CB -0.111 29.612 29.700 0.038 0.000 0.746 331 E HN 0.227 nan 8.360 nan 0.000 0.452 332 R N -0.878 119.689 120.500 0.111 0.000 2.313 332 R HA -0.049 4.302 4.340 0.020 0.000 0.199 332 R C 1.923 178.352 176.300 0.215 0.000 0.958 332 R CA 0.169 56.348 56.100 0.132 0.000 1.047 332 R CB -0.085 30.270 30.300 0.092 0.000 0.955 332 R HN 0.220 nan 8.270 nan 0.000 0.481 333 Y N 1.942 122.306 120.300 0.106 0.000 2.184 333 Y HA -0.166 4.395 4.550 0.019 0.000 0.290 333 Y C 1.645 177.675 175.900 0.217 0.000 1.129 333 Y CA 1.422 59.623 58.100 0.168 0.000 1.144 333 Y CB -0.026 38.491 38.460 0.095 0.000 0.995 333 Y HN -0.045 nan 8.280 nan 0.000 0.513 334 D N 0.358 120.786 120.400 0.046 0.000 2.087 334 D HA -0.223 4.429 4.640 0.020 0.000 0.192 334 D C 2.245 178.509 176.300 -0.060 0.000 0.993 334 D CA 1.743 55.703 54.000 -0.066 0.000 0.828 334 D CB -0.759 40.056 40.800 0.025 0.000 0.968 334 D HN 0.416 nan 8.370 nan 0.000 0.448 335 L N -0.081 121.158 121.223 0.026 0.000 2.042 335 L HA -0.159 4.193 4.340 0.020 0.000 0.210 335 L C 2.218 179.119 176.870 0.051 0.000 1.076 335 L CA 1.688 56.551 54.840 0.038 0.000 0.749 335 L CB -0.544 41.558 42.059 0.073 0.000 0.893 335 L HN 0.174 nan 8.230 nan 0.000 0.432 336 W N 0.647 121.904 121.300 -0.071 0.000 2.333 336 W HA -0.235 4.435 4.660 0.017 0.000 0.316 336 W C 2.536 178.977 176.519 -0.130 0.000 1.215 336 W CA 1.962 59.270 57.345 -0.062 0.000 1.278 336 W CB -0.239 29.209 29.460 -0.020 0.000 1.154 336 W HN -0.039 nan 8.180 nan 0.000 0.486 337 K N 0.730 120.960 120.400 -0.282 0.000 2.103 337 K HA -0.217 4.115 4.320 0.020 0.000 0.207 337 K C 2.130 178.490 176.600 -0.400 0.000 1.048 337 K CA 2.109 58.088 56.287 -0.512 0.000 0.930 337 K CB -0.490 31.676 32.500 -0.558 0.000 0.716 337 K HN 0.490 nan 8.250 nan 0.000 0.444 338 R N -0.933 119.411 120.500 -0.260 0.000 2.153 338 R HA 0.005 4.357 4.340 0.020 0.000 0.218 338 R C 2.120 178.313 176.300 -0.179 0.000 1.072 338 R CA 1.325 57.318 56.100 -0.178 0.000 0.990 338 R CB -0.627 29.610 30.300 -0.104 0.000 0.889 338 R HN 0.045 nan 8.270 nan 0.000 0.452 339 G N 0.718 109.386 108.800 -0.220 0.000 2.443 339 G HA2 -0.186 3.786 3.960 0.020 0.000 0.219 339 G HA3 -0.186 3.786 3.960 0.020 0.000 0.219 339 G C 1.291 176.035 174.900 -0.261 0.000 1.131 339 G CA -0.021 44.963 45.100 -0.194 0.000 0.775 339 G HN 0.225 nan 8.290 nan 0.000 0.547 340 Q N 0.731 120.271 119.800 -0.432 0.000 2.500 340 Q HA 0.006 4.358 4.340 0.020 0.000 0.213 340 Q C -0.054 175.825 176.000 -0.203 0.000 0.974 340 Q CA 0.807 56.365 55.803 -0.410 0.000 0.918 340 Q CB 0.104 28.448 28.738 -0.657 0.000 0.980 340 Q HN 0.523 nan 8.270 nan 0.000 0.505 341 D N 0.000 120.302 120.400 -0.164 0.000 6.856 341 D HA 0.000 4.652 4.640 0.020 0.000 0.175 341 D CA 0.000 53.946 54.000 -0.089 0.000 0.868 341 D CB 0.000 40.755 40.800 -0.076 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683