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 3euh_1_C DATA FIRST_RESID 19 DATA SEQUENCE MPVKLAQALA NPLFPALDSA LRSGRHIGLD ELDNHAFLMD FQEYLEEFYA DATA SEQUENCE RYNVELIRAP EGFFYLRPRS TTLIPRSVLS ELDMMVGKIL CYLYLSPERL DATA SEQUENCE ANEGIFTQQE LYDELLTLAD EAKLLKLVNN RSTGSDVDRQ KLQEKVRSSL DATA SEQUENCE NRLRRLGMVW FMGHDSSKFR ITESVFRFGA DVRAGDDPRE AQRRLIRDGE DATA SEQUENCE AMPIEN 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.313 176.300 0.021 0.000 1.140 19 M CA 0.000 55.312 55.300 0.020 0.000 0.988 19 M CB 0.000 32.604 32.600 0.006 0.000 1.302 20 P HA 0.152 nan 4.420 nan 0.000 0.268 20 P C 0.652 177.937 177.300 -0.025 0.000 1.204 20 P CA -0.603 62.535 63.100 0.063 0.000 0.768 20 P CB 0.752 32.576 31.700 0.206 0.000 0.842 21 V N 2.896 122.785 119.914 -0.042 0.000 2.324 21 V HA -0.287 3.833 4.120 0.000 0.000 0.250 21 V C 2.185 178.186 176.094 -0.155 0.000 1.060 21 V CA 1.857 64.109 62.300 -0.079 0.000 1.042 21 V CB -0.813 30.978 31.823 -0.054 0.000 0.650 21 V HN 0.637 nan 8.190 nan 0.000 0.450 22 K N -0.579 119.649 120.400 -0.287 0.000 2.155 22 K HA -0.028 4.292 4.320 0.000 0.000 0.203 22 K C 2.153 178.464 176.600 -0.482 0.000 1.052 22 K CA 0.926 56.937 56.287 -0.459 0.000 0.948 22 K CB -0.140 31.756 32.500 -1.008 0.000 0.728 22 K HN 0.404 nan 8.250 nan 0.000 0.448 23 L N 0.243 121.221 121.223 -0.408 0.000 2.056 23 L HA -0.144 4.196 4.340 0.000 0.000 0.207 23 L C 2.207 178.877 176.870 -0.333 0.000 1.078 23 L CA 1.338 56.028 54.840 -0.250 0.000 0.749 23 L CB -0.345 41.703 42.059 -0.018 0.000 0.901 23 L HN 0.185 nan 8.230 nan 0.000 0.433 24 A N -0.824 121.852 122.820 -0.240 0.000 1.972 24 A HA -0.281 4.039 4.320 0.000 0.000 0.219 24 A C 2.154 179.582 177.584 -0.260 0.000 1.169 24 A CA 1.761 53.666 52.037 -0.220 0.000 0.635 24 A CB -0.462 18.458 19.000 -0.133 0.000 0.810 24 A HN 0.607 nan 8.150 nan 0.000 0.446 25 Q N -0.742 118.900 119.800 -0.263 0.000 2.020 25 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 25 Q C 2.353 178.068 176.000 -0.475 0.000 0.974 25 Q CA 1.357 57.020 55.803 -0.234 0.000 0.829 25 Q CB -0.339 28.366 28.738 -0.054 0.000 0.894 25 Q HN 0.608 nan 8.270 nan 0.000 0.433 26 A N 0.594 122.845 122.820 -0.948 0.000 1.892 26 A HA -0.217 4.103 4.320 0.000 0.000 0.218 26 A C 1.917 179.149 177.584 -0.588 0.000 1.188 26 A CA 1.412 52.703 52.037 -1.244 0.000 0.631 26 A CB -0.822 17.382 19.000 -1.328 0.000 0.822 26 A HN 0.424 nan 8.150 nan 0.000 0.447 27 L N -0.953 119.828 121.223 -0.736 0.000 2.275 27 L HA -0.025 4.316 4.340 0.000 0.000 0.215 27 L C 2.618 179.235 176.870 -0.423 0.000 1.119 27 L CA 1.613 55.933 54.840 -0.865 0.000 0.790 27 L CB -0.728 40.862 42.059 -0.781 0.000 0.919 27 L HN 0.422 nan 8.230 nan 0.000 0.443 28 A N -1.830 120.819 122.820 -0.285 0.000 2.195 28 A HA 0.031 4.351 4.320 0.000 0.000 0.210 28 A C 1.181 178.701 177.584 -0.106 0.000 1.165 28 A CA -0.152 51.793 52.037 -0.153 0.000 0.806 28 A CB -0.471 18.455 19.000 -0.123 0.000 0.847 28 A HN 0.394 nan 8.150 nan 0.000 0.482 29 N N 0.834 119.461 118.700 -0.122 0.000 2.458 29 N HA 0.057 4.797 4.740 0.000 0.000 0.258 29 N C -2.040 173.397 175.510 -0.121 0.000 1.219 29 N CA -1.056 51.940 53.050 -0.090 0.000 0.902 29 N CB 1.123 39.576 38.487 -0.057 0.000 1.076 29 N HN -0.061 nan 8.380 nan 0.000 0.455 30 P HA -0.020 nan 4.420 nan 0.000 0.228 30 P C 1.142 178.353 177.300 -0.148 0.000 1.151 30 P CA 0.811 63.858 63.100 -0.089 0.000 0.770 30 P CB 0.332 32.000 31.700 -0.054 0.000 0.786 31 L N -3.072 117.980 121.223 -0.284 0.000 2.202 31 L HA -0.009 4.331 4.340 0.000 0.000 0.205 31 L C 2.175 178.785 176.870 -0.433 0.000 1.083 31 L CA 0.470 55.075 54.840 -0.391 0.000 0.790 31 L CB -0.657 41.042 42.059 -0.600 0.000 0.942 31 L HN -0.074 nan 8.230 nan 0.000 0.452 32 F N 2.418 121.980 119.950 -0.646 0.000 2.027 32 F HA -0.214 4.313 4.527 0.000 0.000 0.297 32 F C -0.357 175.325 175.800 -0.196 0.000 1.129 32 F CA 2.201 59.955 58.000 -0.409 0.000 1.195 32 F CB -1.636 37.183 39.000 -0.301 0.000 0.960 32 F HN 0.018 nan 8.300 nan 0.000 0.485 33 P HA -0.310 nan 4.420 nan 0.000 0.216 33 P C 1.453 178.579 177.300 -0.291 0.000 1.167 33 P CA 2.986 65.922 63.100 -0.272 0.000 0.914 33 P CB -0.568 31.091 31.700 -0.067 0.000 0.793 34 A N -0.767 121.932 122.820 -0.201 0.000 1.930 34 A HA -0.146 4.174 4.320 0.000 0.000 0.217 34 A C 2.298 179.775 177.584 -0.178 0.000 1.175 34 A CA 1.501 53.447 52.037 -0.150 0.000 0.627 34 A CB -1.572 17.372 19.000 -0.093 0.000 0.815 34 A HN 0.180 nan 8.150 nan 0.000 0.443 35 L N 0.364 121.447 121.223 -0.234 0.000 2.046 35 L HA -0.155 4.185 4.340 0.000 0.000 0.208 35 L C 1.961 178.691 176.870 -0.232 0.000 1.077 35 L CA 2.728 57.456 54.840 -0.187 0.000 0.747 35 L CB -0.729 41.233 42.059 -0.161 0.000 0.896 35 L HN 0.468 nan 8.230 nan 0.000 0.432 36 D N -1.215 118.906 120.400 -0.465 0.000 2.104 36 D HA -0.196 4.444 4.640 0.000 0.000 0.194 36 D C 2.151 178.336 176.300 -0.192 0.000 0.994 36 D CA 1.671 55.420 54.000 -0.418 0.000 0.830 36 D CB -0.038 40.236 40.800 -0.877 0.000 0.959 36 D HN 0.373 nan 8.370 nan 0.000 0.452 37 S N -0.593 114.995 115.700 -0.187 0.000 2.368 37 S HA -0.138 4.332 4.470 0.000 0.000 0.225 37 S C 2.021 176.568 174.600 -0.088 0.000 1.030 37 S CA 1.149 59.285 58.200 -0.107 0.000 0.999 37 S CB -0.497 62.649 63.200 -0.089 0.000 0.844 37 S HN 0.478 nan 8.310 nan 0.000 0.459 38 A N 1.547 124.310 122.820 -0.094 0.000 1.851 38 A HA -0.081 4.239 4.320 0.000 0.000 0.216 38 A C 2.129 179.667 177.584 -0.077 0.000 1.195 38 A CA 1.409 53.401 52.037 -0.074 0.000 0.622 38 A CB -0.933 18.030 19.000 -0.060 0.000 0.831 38 A HN 0.457 nan 8.150 nan 0.000 0.444 39 L N -0.990 120.177 121.223 -0.094 0.000 2.042 39 L HA -0.229 4.111 4.340 0.000 0.000 0.210 39 L C 2.827 179.619 176.870 -0.129 0.000 1.076 39 L CA 1.649 56.411 54.840 -0.129 0.000 0.749 39 L CB -0.459 41.477 42.059 -0.205 0.000 0.893 39 L HN 0.377 nan 8.230 nan 0.000 0.432 40 R N -0.384 120.056 120.500 -0.099 0.000 2.189 40 R HA -0.090 4.250 4.340 0.000 0.000 0.223 40 R C 2.064 178.330 176.300 -0.057 0.000 1.092 40 R CA 1.371 57.425 56.100 -0.076 0.000 0.989 40 R CB -0.267 30.000 30.300 -0.055 0.000 0.876 40 R HN 0.437 nan 8.270 nan 0.000 0.457 41 S N -1.185 114.481 115.700 -0.057 0.000 2.597 41 S HA 0.199 4.669 4.470 0.000 0.000 0.224 41 S C 1.194 175.770 174.600 -0.040 0.000 0.955 41 S CA 0.188 58.361 58.200 -0.044 0.000 0.933 41 S CB 0.948 64.122 63.200 -0.045 0.000 0.788 41 S HN 0.448 nan 8.310 nan 0.000 0.488 42 G N 1.455 110.224 108.800 -0.051 0.000 2.175 42 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 42 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 42 G C 0.099 174.990 174.900 -0.015 0.000 0.982 42 G CA -0.031 45.045 45.100 -0.040 0.000 0.641 42 G HN 0.707 nan 8.290 nan 0.000 0.527 43 R N 0.832 121.316 120.500 -0.026 0.000 2.590 43 R HA 0.353 4.693 4.340 0.000 0.000 0.274 43 R C -0.213 176.113 176.300 0.043 0.000 1.061 43 R CA -0.197 55.913 56.100 0.017 0.000 1.081 43 R CB 0.129 30.406 30.300 -0.039 0.000 0.984 43 R HN 0.469 nan 8.270 nan 0.000 0.448 44 H N 4.539 123.609 119.070 -0.000 0.000 2.467 44 H HA 0.254 4.810 4.556 0.000 0.000 0.326 44 H C -0.238 175.186 175.328 0.160 0.000 1.094 44 H CA -0.822 55.309 56.048 0.138 0.000 1.253 44 H CB 1.504 31.291 29.762 0.042 0.000 1.439 44 H HN 0.287 nan 8.280 nan 0.000 0.479 45 I N 3.198 124.010 120.570 0.402 0.000 2.328 45 I HA 0.214 4.384 4.170 0.000 0.000 0.287 45 I C 0.992 177.468 176.117 0.598 0.000 1.012 45 I CA -0.125 61.421 61.300 0.411 0.000 1.195 45 I CB 0.690 38.907 38.000 0.363 0.000 1.350 45 I HN 0.648 nan 8.210 nan 0.000 0.464 46 G N 5.152 114.246 108.800 0.490 0.000 2.705 46 G HA2 0.567 4.527 3.960 0.000 0.000 0.299 46 G HA3 0.567 4.527 3.960 0.000 0.000 0.299 46 G C 0.857 175.940 174.900 0.305 0.000 1.315 46 G CA -0.673 44.712 45.100 0.474 0.000 1.045 46 G HN 0.528 nan 8.290 nan 0.000 0.517 47 L N 0.026 121.243 121.223 -0.010 0.000 2.189 47 L HA -0.124 4.216 4.340 0.000 0.000 0.214 47 L C 2.229 179.145 176.870 0.076 0.000 1.097 47 L CA 1.205 55.954 54.840 -0.151 0.000 0.764 47 L CB -0.321 41.671 42.059 -0.112 0.000 0.900 47 L HN 0.533 nan 8.230 nan 0.000 0.436 48 D N 0.395 120.909 120.400 0.190 0.000 2.182 48 D HA -0.165 4.475 4.640 0.000 0.000 0.201 48 D C 0.624 177.064 176.300 0.233 0.000 0.986 48 D CA 1.068 55.198 54.000 0.217 0.000 0.847 48 D CB -0.112 40.932 40.800 0.406 0.000 0.942 48 D HN 0.557 nan 8.370 nan 0.000 0.467 49 E N 1.254 121.654 120.200 0.332 0.000 2.201 49 E HA 0.154 4.504 4.350 0.000 0.000 0.272 49 E C 1.226 177.985 176.600 0.266 0.000 1.228 49 E CA -0.322 56.272 56.400 0.322 0.000 1.305 49 E CB 0.649 30.578 29.700 0.381 0.000 1.381 49 E HN 0.203 nan 8.360 nan 0.000 0.475 50 L N 1.258 122.592 121.223 0.186 0.000 2.056 50 L HA -0.378 3.962 4.340 0.000 0.000 0.237 50 L C 1.561 178.555 176.870 0.207 0.000 1.106 50 L CA 1.849 56.789 54.840 0.167 0.000 0.829 50 L CB -0.123 41.999 42.059 0.106 0.000 0.924 50 L HN 0.407 nan 8.230 nan 0.000 0.447 51 D N -0.611 119.894 120.400 0.175 0.000 2.084 51 D HA -0.167 4.473 4.640 0.000 0.000 0.194 51 D C 1.947 178.389 176.300 0.236 0.000 0.990 51 D CA 1.219 55.326 54.000 0.178 0.000 0.826 51 D CB -0.462 40.409 40.800 0.118 0.000 0.971 51 D HN 0.368 nan 8.370 nan 0.000 0.453 52 N N 0.037 118.872 118.700 0.226 0.000 2.120 52 N HA -0.170 4.570 4.740 0.000 0.000 0.188 52 N C 1.809 177.512 175.510 0.322 0.000 1.024 52 N CA 0.782 53.982 53.050 0.249 0.000 0.852 52 N CB -0.487 38.117 38.487 0.195 0.000 1.003 52 N HN 0.382 nan 8.380 nan 0.000 0.424 53 H N 0.934 120.158 119.070 0.256 0.000 2.423 53 H HA 0.095 4.651 4.556 0.000 0.000 0.297 53 H C 1.693 177.177 175.328 0.259 0.000 1.075 53 H CA 1.323 57.545 56.048 0.289 0.000 1.342 53 H CB 0.250 30.192 29.762 0.300 0.000 1.395 53 H HN 0.175 nan 8.280 nan 0.000 0.530 54 A N 0.544 123.594 122.820 0.384 0.000 1.898 54 A HA -0.149 4.171 4.320 0.000 0.000 0.216 54 A C 2.321 180.046 177.584 0.235 0.000 1.181 54 A CA 1.083 53.295 52.037 0.291 0.000 0.620 54 A CB -1.121 18.022 19.000 0.239 0.000 0.819 54 A HN 0.437 nan 8.150 nan 0.000 0.442 55 F N 0.897 120.934 119.950 0.146 0.000 2.095 55 F HA -0.184 4.343 4.527 0.000 0.000 0.298 55 F C 1.916 177.807 175.800 0.151 0.000 1.104 55 F CA 1.866 59.974 58.000 0.180 0.000 1.232 55 F CB -0.344 38.749 39.000 0.154 0.000 0.987 55 F HN 0.143 nan 8.300 nan 0.000 0.475 56 L N -0.657 120.531 121.223 -0.059 0.000 2.046 56 L HA -0.267 4.073 4.340 0.000 0.000 0.208 56 L C 2.580 179.239 176.870 -0.352 0.000 1.077 56 L CA 1.028 55.611 54.840 -0.428 0.000 0.747 56 L CB -0.721 40.769 42.059 -0.949 0.000 0.896 56 L HN 0.210 nan 8.230 nan 0.000 0.432 57 M N -0.502 119.031 119.600 -0.111 0.000 2.108 57 M HA -0.227 4.253 4.480 0.000 0.000 0.261 57 M C 1.966 178.238 176.300 -0.046 0.000 1.066 57 M CA 1.587 56.922 55.300 0.059 0.000 1.107 57 M CB -1.117 31.578 32.600 0.159 0.000 1.356 57 M HN 0.245 nan 8.290 nan 0.000 0.406 58 D N 0.137 120.453 120.400 -0.140 0.000 2.084 58 D HA -0.137 4.503 4.640 0.000 0.000 0.194 58 D C 0.878 176.890 176.300 -0.480 0.000 0.990 58 D CA 1.370 55.159 54.000 -0.351 0.000 0.826 58 D CB -0.043 40.470 40.800 -0.478 0.000 0.971 58 D HN 0.362 nan 8.370 nan 0.000 0.453 59 F N 0.722 120.509 119.950 -0.272 0.000 2.750 59 F HA 0.310 4.837 4.527 0.000 0.000 0.297 59 F C 1.961 177.726 175.800 -0.058 0.000 1.138 59 F CA -0.401 57.524 58.000 -0.126 0.000 1.346 59 F CB -0.135 38.667 39.000 -0.329 0.000 0.965 59 F HN -0.045 nan 8.300 nan 0.000 0.514 60 Q N 1.297 121.113 119.800 0.028 0.000 2.062 60 Q HA -0.303 4.037 4.340 0.000 0.000 0.209 60 Q C 2.285 178.306 176.000 0.035 0.000 0.996 60 Q CA 2.386 58.195 55.803 0.011 0.000 0.859 60 Q CB -0.130 28.658 28.738 0.083 0.000 0.920 60 Q HN 0.611 nan 8.270 nan 0.000 0.415 61 E N -1.028 119.152 120.200 -0.034 0.000 2.097 61 E HA -0.235 4.115 4.350 0.000 0.000 0.196 61 E C 1.686 178.116 176.600 -0.282 0.000 1.000 61 E CA 1.647 57.921 56.400 -0.210 0.000 0.804 61 E CB -0.124 29.334 29.700 -0.403 0.000 0.740 61 E HN 0.521 nan 8.360 nan 0.000 0.454 62 Y N 0.137 120.471 120.300 0.056 0.000 2.206 62 Y HA -0.033 4.517 4.550 0.000 0.000 0.292 62 Y C 2.279 178.218 175.900 0.065 0.000 1.123 62 Y CA 0.603 58.736 58.100 0.054 0.000 1.142 62 Y CB -0.258 38.230 38.460 0.047 0.000 1.006 62 Y HN 0.004 nan 8.280 nan 0.000 0.518 63 L N 0.121 121.469 121.223 0.209 0.000 2.191 63 L HA -0.220 4.120 4.340 0.000 0.000 0.212 63 L C 2.350 179.431 176.870 0.351 0.000 1.103 63 L CA 1.351 56.326 54.840 0.225 0.000 0.769 63 L CB -0.381 41.821 42.059 0.237 0.000 0.908 63 L HN 0.338 nan 8.230 nan 0.000 0.438 64 E N 0.327 120.663 120.200 0.226 0.000 2.031 64 E HA -0.247 4.103 4.350 0.000 0.000 0.193 64 E C 2.041 178.758 176.600 0.194 0.000 0.994 64 E CA 1.412 57.930 56.400 0.197 0.000 0.800 64 E CB 0.106 29.854 29.700 0.080 0.000 0.752 64 E HN 0.469 nan 8.360 nan 0.000 0.447 65 E N -0.281 120.000 120.200 0.135 0.000 2.085 65 E HA -0.208 4.142 4.350 0.000 0.000 0.194 65 E C 1.903 178.598 176.600 0.159 0.000 0.994 65 E CA 1.020 57.488 56.400 0.113 0.000 0.801 65 E CB -0.230 29.517 29.700 0.079 0.000 0.743 65 E HN 0.256 nan 8.360 nan 0.000 0.453 66 F N 0.698 120.660 119.950 0.020 0.000 2.046 66 F HA -0.271 4.256 4.527 0.000 0.000 0.297 66 F C 1.932 177.745 175.800 0.020 0.000 1.123 66 F CA 1.653 59.629 58.000 -0.042 0.000 1.199 66 F CB -0.496 38.393 39.000 -0.184 0.000 0.972 66 F HN -0.001 nan 8.300 nan 0.000 0.474 67 Y N 0.072 120.562 120.300 0.316 0.000 2.333 67 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 67 Y C 2.530 178.522 175.900 0.153 0.000 1.144 67 Y CA 0.843 59.061 58.100 0.197 0.000 1.228 67 Y CB -0.919 37.630 38.460 0.149 0.000 0.985 67 Y HN 0.201 nan 8.280 nan 0.000 0.542 68 A N 0.545 123.493 122.820 0.213 0.000 1.972 68 A HA -0.215 4.105 4.320 0.000 0.000 0.219 68 A C 2.163 179.777 177.584 0.051 0.000 1.169 68 A CA 1.403 53.510 52.037 0.117 0.000 0.635 68 A CB -0.509 18.535 19.000 0.073 0.000 0.810 68 A HN 0.421 nan 8.150 nan 0.000 0.446 69 R N -1.943 118.542 120.500 -0.026 0.000 2.241 69 R HA -0.137 4.203 4.340 0.000 0.000 0.224 69 R C 0.647 176.791 176.300 -0.259 0.000 1.101 69 R CA 1.329 57.313 56.100 -0.193 0.000 0.995 69 R CB -0.303 29.766 30.300 -0.384 0.000 0.870 69 R HN 0.710 nan 8.270 nan 0.000 0.463 70 Y N 0.132 120.368 120.300 -0.106 0.000 2.485 70 Y HA 0.179 4.729 4.550 0.000 0.000 0.260 70 Y C 0.156 176.051 175.900 -0.009 0.000 1.173 70 Y CA -0.647 57.420 58.100 -0.054 0.000 1.252 70 Y CB 0.111 38.562 38.460 -0.015 0.000 1.123 70 Y HN -0.016 nan 8.280 nan 0.000 0.524 71 N N 0.279 119.045 118.700 0.111 0.000 2.756 71 N HA -0.144 4.596 4.740 0.000 0.000 0.248 71 N C -1.326 174.242 175.510 0.096 0.000 1.062 71 N CA 0.584 53.679 53.050 0.075 0.000 0.696 71 N CB -1.492 37.022 38.487 0.045 0.000 0.946 71 N HN 0.079 nan 8.380 nan 0.000 0.548 72 V N 0.087 120.080 119.914 0.132 0.000 2.841 72 V HA 0.329 4.449 4.120 0.000 0.000 0.310 72 V C 0.122 176.268 176.094 0.087 0.000 1.090 72 V CA -0.820 61.541 62.300 0.101 0.000 0.930 72 V CB 2.641 34.536 31.823 0.120 0.000 1.014 72 V HN 0.073 nan 8.190 nan 0.000 0.425 73 E N 3.391 123.601 120.200 0.017 0.000 2.156 73 E HA 0.401 4.751 4.350 0.000 0.000 0.279 73 E C -0.811 175.734 176.600 -0.092 0.000 0.965 73 E CA -0.544 55.848 56.400 -0.012 0.000 0.789 73 E CB 2.238 31.914 29.700 -0.039 0.000 1.098 73 E HN 0.459 nan 8.360 nan 0.000 0.397 74 L N 5.706 126.899 121.223 -0.050 0.000 2.325 74 L HA 0.227 4.567 4.340 0.000 0.000 0.284 74 L C -0.931 175.868 176.870 -0.120 0.000 1.089 74 L CA -0.195 54.578 54.840 -0.111 0.000 0.836 74 L CB 0.133 42.213 42.059 0.036 0.000 1.184 74 L HN 0.485 nan 8.230 nan 0.000 0.444 75 I N 6.014 126.391 120.570 -0.320 0.000 2.377 75 I HA 0.367 4.537 4.170 0.000 0.000 0.293 75 I C 0.175 176.020 176.117 -0.453 0.000 0.987 75 I CA -0.417 60.614 61.300 -0.449 0.000 1.185 75 I CB 1.696 39.202 38.000 -0.823 0.000 1.341 75 I HN 0.611 nan 8.210 nan 0.000 0.455 76 R N 4.855 125.119 120.500 -0.393 0.000 2.275 76 R HA 0.640 4.980 4.340 0.000 0.000 0.326 76 R C -0.330 175.654 176.300 -0.527 0.000 0.973 76 R CA -0.399 55.283 56.100 -0.695 0.000 0.854 76 R CB 1.263 31.065 30.300 -0.830 0.000 1.156 76 R HN 0.812 nan 8.270 nan 0.000 0.487 77 A N 5.540 127.993 122.820 -0.613 0.000 2.386 77 A HA 0.257 4.577 4.320 0.000 0.000 0.246 77 A C -1.447 175.884 177.584 -0.423 0.000 1.089 77 A CA -1.188 50.526 52.037 -0.539 0.000 0.790 77 A CB 0.038 18.476 19.000 -0.936 0.000 1.042 77 A HN 0.695 nan 8.150 nan 0.000 0.497 78 P HA -0.180 nan 4.420 nan 0.000 0.219 78 P C 0.538 177.720 177.300 -0.197 0.000 1.146 78 P CA 1.371 64.351 63.100 -0.199 0.000 0.808 78 P CB 0.071 31.684 31.700 -0.146 0.000 0.779 79 E N -0.997 119.069 120.200 -0.223 0.000 2.502 79 E HA 0.145 4.495 4.350 0.000 0.000 0.194 79 E C 1.502 178.115 176.600 0.021 0.000 1.062 79 E CA 0.729 57.060 56.400 -0.115 0.000 0.867 79 E CB -0.812 28.800 29.700 -0.148 0.000 0.888 79 E HN 0.340 nan 8.360 nan 0.000 0.510 80 G N 1.414 110.139 108.800 -0.125 0.000 2.194 80 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 80 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 80 G C 0.099 175.033 174.900 0.056 0.000 0.987 80 G CA 0.049 45.123 45.100 -0.044 0.000 0.635 80 G HN 0.341 nan 8.290 nan 0.000 0.520 81 F N -0.064 119.913 119.950 0.045 0.000 2.370 81 F HA 0.856 5.383 4.527 0.000 0.000 0.324 81 F C 0.190 175.970 175.800 -0.033 0.000 1.116 81 F CA -2.479 55.609 58.000 0.148 0.000 1.123 81 F CB 0.421 39.568 39.000 0.245 0.000 1.238 81 F HN -0.078 nan 8.300 nan 0.000 0.536 82 F N 0.798 120.948 119.950 0.334 0.000 2.483 82 F HA 0.670 5.197 4.527 0.000 0.000 0.329 82 F C -0.644 175.283 175.800 0.211 0.000 1.064 82 F CA -0.785 57.274 58.000 0.099 0.000 0.986 82 F CB 1.798 40.785 39.000 -0.020 0.000 1.218 82 F HN 0.627 nan 8.300 nan 0.000 0.484 83 Y N -0.622 119.726 120.300 0.079 0.000 2.583 83 Y HA 0.554 5.104 4.550 0.000 0.000 0.330 83 Y C -2.193 173.591 175.900 -0.193 0.000 1.185 83 Y CA -1.849 56.132 58.100 -0.198 0.000 1.107 83 Y CB 0.320 38.445 38.460 -0.560 0.000 1.344 83 Y HN 0.417 nan 8.280 nan 0.000 0.463 84 L N 3.785 124.909 121.223 -0.166 0.000 2.371 84 L HA 0.561 4.901 4.340 0.000 0.000 0.272 84 L C 0.261 177.100 176.870 -0.052 0.000 1.124 84 L CA -0.537 54.175 54.840 -0.213 0.000 0.816 84 L CB 1.229 43.134 42.059 -0.256 0.000 1.129 84 L HN 0.774 nan 8.230 nan 0.000 0.448 85 R N 4.064 124.520 120.500 -0.073 0.000 2.443 85 R HA 0.354 4.694 4.340 0.000 0.000 0.287 85 R C -2.572 173.735 176.300 0.013 0.000 1.425 85 R CA -1.692 54.424 56.100 0.028 0.000 1.300 85 R CB 1.051 31.375 30.300 0.039 0.000 1.129 85 R HN 0.275 nan 8.270 nan 0.000 0.577 86 P HA -0.057 nan 4.420 nan 0.000 0.264 86 P C -0.492 176.826 177.300 0.031 0.000 1.183 86 P CA 0.304 63.422 63.100 0.030 0.000 0.763 86 P CB 0.580 32.298 31.700 0.031 0.000 0.807 87 R N 1.349 121.869 120.500 0.033 0.000 2.571 87 R HA 0.226 4.566 4.340 0.000 0.000 0.259 87 R C 1.633 177.949 176.300 0.026 0.000 1.226 87 R CA -0.239 55.877 56.100 0.027 0.000 1.157 87 R CB -0.209 30.106 30.300 0.025 0.000 1.220 87 R HN 0.482 nan 8.270 nan 0.000 0.605 88 S N -1.103 114.610 115.700 0.021 0.000 2.515 88 S HA -0.108 4.362 4.470 0.000 0.000 0.231 88 S C 1.441 176.052 174.600 0.019 0.000 0.987 88 S CA 1.064 59.275 58.200 0.019 0.000 0.936 88 S CB -0.301 62.907 63.200 0.015 0.000 0.766 88 S HN 0.787 nan 8.310 nan 0.000 0.528 89 T N -0.880 113.686 114.554 0.019 0.000 3.176 89 T HA 0.219 4.569 4.350 0.000 0.000 0.263 89 T C 0.446 175.161 174.700 0.026 0.000 1.021 89 T CA -0.089 62.021 62.100 0.017 0.000 0.905 89 T CB -0.255 68.619 68.868 0.011 0.000 1.057 89 T HN 0.256 nan 8.240 nan 0.000 0.558 90 T N 1.440 116.016 114.554 0.036 0.000 2.946 90 T HA 0.237 4.587 4.350 0.000 0.000 0.311 90 T C 0.931 175.668 174.700 0.062 0.000 1.063 90 T CA -0.188 61.946 62.100 0.057 0.000 1.139 90 T CB 0.061 68.964 68.868 0.058 0.000 0.994 90 T HN 0.423 nan 8.240 nan 0.000 0.547 91 L N 4.581 125.862 121.223 0.097 0.000 2.607 91 L HA 0.411 4.751 4.340 0.000 0.000 0.228 91 L C 0.292 177.244 176.870 0.138 0.000 1.123 91 L CA 0.127 55.027 54.840 0.099 0.000 0.890 91 L CB 0.116 42.224 42.059 0.081 0.000 1.103 91 L HN 0.566 nan 8.230 nan 0.000 0.468 92 I N 0.692 121.337 120.570 0.127 0.000 2.382 92 I HA 0.309 4.479 4.170 0.000 0.000 0.286 92 I C -2.232 173.915 176.117 0.051 0.000 1.002 92 I CA -2.078 59.274 61.300 0.087 0.000 1.135 92 I CB 1.688 39.723 38.000 0.058 0.000 1.288 92 I HN -0.243 nan 8.210 nan 0.000 0.448 93 P HA -0.049 nan 4.420 nan 0.000 0.263 93 P C -0.592 176.720 177.300 0.020 0.000 1.175 93 P CA 0.147 63.263 63.100 0.027 0.000 0.761 93 P CB 0.398 32.111 31.700 0.022 0.000 0.794 94 R N 2.396 122.908 120.500 0.020 0.000 2.720 94 R HA 0.652 4.992 4.340 0.000 0.000 0.272 94 R C -0.732 175.576 176.300 0.015 0.000 0.991 94 R CA -0.336 55.775 56.100 0.018 0.000 1.010 94 R CB 1.150 31.463 30.300 0.022 0.000 1.141 94 R HN 0.415 nan 8.270 nan 0.000 0.494 95 S N 0.339 116.047 115.700 0.014 0.000 2.697 95 S HA 0.658 5.129 4.470 0.000 0.000 0.289 95 S C -1.388 173.220 174.600 0.014 0.000 1.149 95 S CA -0.608 57.600 58.200 0.013 0.000 0.850 95 S CB 2.155 65.361 63.200 0.009 0.000 1.151 95 S HN 0.392 nan 8.310 nan 0.000 0.491 96 V N 1.932 121.855 119.914 0.014 0.000 2.686 96 V HA 0.421 4.541 4.120 0.000 0.000 0.306 96 V C -0.462 175.643 176.094 0.019 0.000 1.065 96 V CA -0.745 61.565 62.300 0.016 0.000 0.894 96 V CB 1.666 33.499 31.823 0.016 0.000 1.004 96 V HN 0.735 nan 8.190 nan 0.000 0.424 97 L N 2.809 124.048 121.223 0.028 0.000 2.476 97 L HA 0.320 4.660 4.340 0.000 0.000 0.264 97 L C 1.100 177.990 176.870 0.032 0.000 1.224 97 L CA 0.204 55.068 54.840 0.039 0.000 0.821 97 L CB 0.919 43.028 42.059 0.084 0.000 1.101 97 L HN 0.911 nan 8.230 nan 0.000 0.488 98 S N -0.372 115.342 115.700 0.024 0.000 2.681 98 S HA 0.131 4.601 4.470 0.000 0.000 0.270 98 S C 0.801 175.409 174.600 0.013 0.000 1.209 98 S CA -0.652 57.556 58.200 0.013 0.000 0.988 98 S CB 1.119 64.322 63.200 0.004 0.000 1.006 98 S HN 0.700 nan 8.310 nan 0.000 0.558 99 E N -0.008 120.194 120.200 0.004 0.000 2.107 99 E HA -0.134 4.216 4.350 0.000 0.000 0.191 99 E C 1.888 178.473 176.600 -0.025 0.000 0.982 99 E CA 0.581 56.979 56.400 -0.003 0.000 0.809 99 E CB -0.518 29.179 29.700 -0.006 0.000 0.756 99 E HN 0.476 nan 8.360 nan 0.000 0.459 100 L N 2.526 123.733 121.223 -0.027 0.000 2.079 100 L HA -0.180 4.160 4.340 0.000 0.000 0.210 100 L C 1.659 178.486 176.870 -0.072 0.000 1.081 100 L CA 1.913 56.727 54.840 -0.044 0.000 0.752 100 L CB -0.463 41.580 42.059 -0.026 0.000 0.896 100 L HN -0.015 nan 8.230 nan 0.000 0.433 101 D N -0.906 119.463 120.400 -0.052 0.000 2.084 101 D HA -0.204 4.436 4.640 0.000 0.000 0.194 101 D C 2.222 178.433 176.300 -0.148 0.000 0.990 101 D CA 1.463 55.421 54.000 -0.070 0.000 0.826 101 D CB -0.136 40.667 40.800 0.007 0.000 0.971 101 D HN 0.279 nan 8.370 nan 0.000 0.453 102 M N 0.081 119.653 119.600 -0.046 0.000 2.108 102 M HA -0.110 4.370 4.480 0.000 0.000 0.261 102 M C 2.225 178.393 176.300 -0.221 0.000 1.066 102 M CA 0.990 56.265 55.300 -0.042 0.000 1.107 102 M CB -0.785 31.858 32.600 0.071 0.000 1.356 102 M HN 0.079 nan 8.290 nan 0.000 0.406 103 M N -0.536 118.966 119.600 -0.162 0.000 2.065 103 M HA -0.147 4.333 4.480 0.000 0.000 0.259 103 M C 2.342 178.489 176.300 -0.256 0.000 1.069 103 M CA 1.425 56.621 55.300 -0.172 0.000 1.110 103 M CB -1.179 31.348 32.600 -0.122 0.000 1.328 103 M HN 0.097 nan 8.290 nan 0.000 0.405 104 V N 0.087 119.835 119.914 -0.276 0.000 2.343 104 V HA -0.181 3.939 4.120 0.000 0.000 0.247 104 V C 2.630 178.417 176.094 -0.511 0.000 1.051 104 V CA 2.019 64.136 62.300 -0.304 0.000 1.036 104 V CB -1.599 30.082 31.823 -0.237 0.000 0.654 104 V HN 0.590 nan 8.190 nan 0.000 0.451 105 G N -0.275 107.980 108.800 -0.908 0.000 2.459 105 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 105 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 105 G C 1.656 175.885 174.900 -1.118 0.000 1.183 105 G CA 0.939 44.897 45.100 -1.903 0.000 0.776 105 G HN 0.456 nan 8.290 nan 0.000 0.552 106 K N -0.314 119.674 120.400 -0.687 0.000 2.152 106 K HA 0.022 4.342 4.320 0.000 0.000 0.206 106 K C 2.409 178.915 176.600 -0.157 0.000 1.048 106 K CA 0.857 57.000 56.287 -0.240 0.000 0.933 106 K CB -0.187 32.240 32.500 -0.122 0.000 0.721 106 K HN 0.337 nan 8.250 nan 0.000 0.447 107 I N 0.442 120.889 120.570 -0.203 0.000 2.500 107 I HA -0.219 3.951 4.170 0.000 0.000 0.252 107 I C 1.869 177.937 176.117 -0.082 0.000 1.142 107 I CA 0.375 61.611 61.300 -0.106 0.000 1.451 107 I CB 0.036 37.950 38.000 -0.143 0.000 1.093 107 I HN 0.057 nan 8.210 nan 0.000 0.430 108 L N 0.106 121.212 121.223 -0.195 0.000 2.017 108 L HA -0.279 4.061 4.340 0.000 0.000 0.208 108 L C 2.616 179.390 176.870 -0.161 0.000 1.073 108 L CA 1.674 56.396 54.840 -0.197 0.000 0.745 108 L CB -1.059 40.842 42.059 -0.264 0.000 0.894 108 L HN 0.406 nan 8.230 nan 0.000 0.432 109 C N -1.711 117.495 119.300 -0.157 0.000 2.422 109 C HA -0.224 4.236 4.460 0.000 0.000 0.279 109 C C 2.841 177.792 174.990 -0.065 0.000 1.305 109 C CA 0.459 59.375 59.018 -0.171 0.000 1.757 109 C CB -0.890 26.762 27.740 -0.147 0.000 1.962 109 C HN 0.612 nan 8.230 nan 0.000 0.499 110 Y N 1.164 121.394 120.300 -0.116 0.000 2.114 110 Y HA -0.071 4.479 4.550 0.000 0.000 0.284 110 Y C 2.223 178.087 175.900 -0.059 0.000 1.143 110 Y CA 1.989 60.046 58.100 -0.072 0.000 1.135 110 Y CB -0.387 38.026 38.460 -0.079 0.000 0.980 110 Y HN 0.252 nan 8.280 nan 0.000 0.499 111 L N -1.066 120.135 121.223 -0.037 0.000 2.127 111 L HA -0.275 4.065 4.340 0.000 0.000 0.211 111 L C 2.204 179.005 176.870 -0.114 0.000 1.089 111 L CA 1.615 56.357 54.840 -0.163 0.000 0.757 111 L CB -0.792 40.948 42.059 -0.532 0.000 0.899 111 L HN 0.335 nan 8.230 nan 0.000 0.434 112 Y N 0.496 120.659 120.300 -0.228 0.000 2.352 112 Y HA -0.142 4.408 4.550 0.000 0.000 0.292 112 Y C 1.999 177.845 175.900 -0.089 0.000 1.136 112 Y CA 1.275 59.303 58.100 -0.120 0.000 1.227 112 Y CB 0.061 38.411 38.460 -0.183 0.000 0.991 112 Y HN 0.065 nan 8.280 nan 0.000 0.545 113 L N -0.892 120.259 121.223 -0.121 0.000 2.640 113 L HA 0.161 4.501 4.340 0.000 0.000 0.230 113 L C 0.925 177.667 176.870 -0.214 0.000 1.123 113 L CA 0.060 54.800 54.840 -0.168 0.000 0.900 113 L CB -0.002 41.984 42.059 -0.123 0.000 1.146 113 L HN -0.060 nan 8.230 nan 0.000 0.484 114 S N 2.071 117.633 115.700 -0.229 0.000 2.422 114 S HA 0.191 4.661 4.470 0.000 0.000 0.283 114 S C -0.987 173.569 174.600 -0.074 0.000 1.163 114 S CA -1.350 56.739 58.200 -0.183 0.000 1.054 114 S CB 0.677 63.788 63.200 -0.149 0.000 0.967 114 S HN 0.052 nan 8.310 nan 0.000 0.499 115 P HA -0.061 nan 4.420 nan 0.000 0.223 115 P C 0.718 178.004 177.300 -0.023 0.000 1.151 115 P CA 0.672 63.745 63.100 -0.044 0.000 0.787 115 P CB 0.226 31.903 31.700 -0.039 0.000 0.788 116 E N -0.343 119.850 120.200 -0.011 0.000 2.526 116 E HA -0.061 4.289 4.350 0.000 0.000 0.198 116 E C 1.596 178.204 176.600 0.014 0.000 1.091 116 E CA 0.407 56.810 56.400 0.005 0.000 0.880 116 E CB -0.244 29.468 29.700 0.021 0.000 0.873 116 E HN -0.025 nan 8.360 nan 0.000 0.527 117 R N -0.995 119.517 120.500 0.020 0.000 2.469 117 R HA 0.216 4.556 4.340 0.000 0.000 0.250 117 R C 1.780 178.051 176.300 -0.049 0.000 0.909 117 R CA -0.067 56.044 56.100 0.019 0.000 1.050 117 R CB -0.200 30.210 30.300 0.183 0.000 1.256 117 R HN 0.244 nan 8.270 nan 0.000 0.550 118 L N 0.827 122.027 121.223 -0.038 0.000 2.151 118 L HA -0.317 4.024 4.340 0.000 0.000 0.219 118 L C 2.403 179.224 176.870 -0.082 0.000 1.083 118 L CA 2.007 56.813 54.840 -0.057 0.000 0.782 118 L CB -0.747 41.284 42.059 -0.047 0.000 0.891 118 L HN 0.142 nan 8.230 nan 0.000 0.439 119 A N 0.044 122.812 122.820 -0.086 0.000 1.978 119 A HA -0.241 4.079 4.320 0.000 0.000 0.220 119 A C 1.877 179.376 177.584 -0.141 0.000 1.170 119 A CA 2.220 54.199 52.037 -0.096 0.000 0.636 119 A CB -0.666 18.283 19.000 -0.085 0.000 0.810 119 A HN 0.518 nan 8.150 nan 0.000 0.448 120 N N 0.103 118.672 118.700 -0.218 0.000 2.520 120 N HA -0.039 4.701 4.740 0.000 0.000 0.185 120 N C 0.013 175.368 175.510 -0.258 0.000 1.068 120 N CA 0.885 53.732 53.050 -0.339 0.000 0.911 120 N CB -0.309 37.756 38.487 -0.703 0.000 0.961 120 N HN 0.598 nan 8.380 nan 0.000 0.446 121 E N -1.577 118.528 120.200 -0.158 0.000 2.539 121 E HA -0.287 4.063 4.350 0.000 0.000 0.253 121 E C 0.754 177.324 176.600 -0.050 0.000 1.145 121 E CA 0.264 56.613 56.400 -0.085 0.000 0.738 121 E CB -1.714 27.943 29.700 -0.071 0.000 1.308 121 E HN 0.565 nan 8.360 nan 0.000 0.409 122 G N -0.514 108.253 108.800 -0.056 0.000 2.176 122 G HA2 -0.319 3.641 3.960 0.000 0.000 0.253 122 G HA3 -0.319 3.641 3.960 0.000 0.000 0.253 122 G C 0.304 175.263 174.900 0.097 0.000 0.979 122 G CA 0.284 45.468 45.100 0.140 0.000 0.641 122 G HN 0.369 nan 8.290 nan 0.000 0.530 123 I N 0.671 121.114 120.570 -0.212 0.000 2.353 123 I HA 0.661 4.831 4.170 0.000 0.000 0.293 123 I C 0.081 175.854 176.117 -0.574 0.000 0.992 123 I CA -0.722 60.442 61.300 -0.228 0.000 1.268 123 I CB 0.828 38.718 38.000 -0.183 0.000 1.387 123 I HN -0.029 nan 8.210 nan 0.000 0.478 124 F N 2.343 121.993 119.950 -0.500 0.000 2.640 124 F HA 0.580 5.107 4.527 0.000 0.000 0.324 124 F C 0.407 175.774 175.800 -0.721 0.000 1.077 124 F CA -0.622 57.029 58.000 -0.581 0.000 0.965 124 F CB 2.181 40.825 39.000 -0.592 0.000 1.351 124 F HN 0.367 nan 8.300 nan 0.000 0.487 125 T N -2.142 112.318 114.554 -0.157 0.000 2.924 125 T HA 0.327 4.677 4.350 0.000 0.000 0.291 125 T C 0.408 175.209 174.700 0.168 0.000 1.045 125 T CA -0.578 61.488 62.100 -0.057 0.000 1.015 125 T CB 1.914 70.767 68.868 -0.025 0.000 1.103 125 T HN 0.546 nan 8.240 nan 0.000 0.496 126 Q N 0.143 120.065 119.800 0.203 0.000 2.112 126 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 126 Q C 2.276 178.390 176.000 0.191 0.000 0.987 126 Q CA 2.084 58.022 55.803 0.225 0.000 0.858 126 Q CB -0.320 28.474 28.738 0.092 0.000 0.905 126 Q HN 0.786 nan 8.270 nan 0.000 0.420 127 Q N 0.287 120.164 119.800 0.128 0.000 2.079 127 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 127 Q C 1.540 177.646 176.000 0.177 0.000 0.974 127 Q CA 1.831 57.717 55.803 0.139 0.000 0.840 127 Q CB 0.014 28.798 28.738 0.078 0.000 0.898 127 Q HN 0.490 nan 8.270 nan 0.000 0.430 128 E N -0.339 119.956 120.200 0.160 0.000 2.077 128 E HA -0.200 4.150 4.350 0.000 0.000 0.193 128 E C 1.964 178.677 176.600 0.188 0.000 0.989 128 E CA 1.175 57.681 56.400 0.177 0.000 0.800 128 E CB -0.262 29.572 29.700 0.224 0.000 0.746 128 E HN 0.305 nan 8.360 nan 0.000 0.452 129 L N 0.352 121.715 121.223 0.234 0.000 1.994 129 L HA -0.222 4.118 4.340 0.000 0.000 0.208 129 L C 2.400 179.342 176.870 0.119 0.000 1.071 129 L CA 1.717 56.669 54.840 0.187 0.000 0.745 129 L CB -0.648 41.569 42.059 0.262 0.000 0.892 129 L HN 0.085 nan 8.230 nan 0.000 0.431 130 Y N 0.619 120.950 120.300 0.053 0.000 2.165 130 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 130 Y C 2.284 178.189 175.900 0.010 0.000 1.155 130 Y CA 2.169 60.279 58.100 0.017 0.000 1.164 130 Y CB -0.418 38.053 38.460 0.019 0.000 0.978 130 Y HN 0.370 nan 8.280 nan 0.000 0.513 131 D N -0.078 120.350 120.400 0.047 0.000 2.084 131 D HA -0.196 4.444 4.640 0.000 0.000 0.194 131 D C 2.049 178.293 176.300 -0.094 0.000 0.990 131 D CA 1.738 55.722 54.000 -0.028 0.000 0.826 131 D CB -0.438 40.398 40.800 0.061 0.000 0.971 131 D HN 0.407 nan 8.370 nan 0.000 0.453 132 E N 0.545 120.722 120.200 -0.038 0.000 2.204 132 E HA -0.100 4.250 4.350 0.000 0.000 0.195 132 E C 2.085 178.600 176.600 -0.143 0.000 0.990 132 E CA 0.279 56.646 56.400 -0.055 0.000 0.821 132 E CB -0.283 29.424 29.700 0.013 0.000 0.750 132 E HN 0.245 nan 8.360 nan 0.000 0.477 133 L N -0.257 120.854 121.223 -0.188 0.000 2.005 133 L HA -0.123 4.217 4.340 0.000 0.000 0.207 133 L C 2.111 178.822 176.870 -0.264 0.000 1.072 133 L CA 1.209 55.908 54.840 -0.235 0.000 0.744 133 L CB -0.222 41.679 42.059 -0.264 0.000 0.895 133 L HN 0.263 nan 8.230 nan 0.000 0.433 134 L N -0.646 120.366 121.223 -0.352 0.000 2.131 134 L HA -0.216 4.124 4.340 0.000 0.000 0.210 134 L C 2.460 179.223 176.870 -0.179 0.000 1.092 134 L CA 1.391 56.062 54.840 -0.282 0.000 0.759 134 L CB -0.839 41.026 42.059 -0.324 0.000 0.903 134 L HN 0.342 nan 8.230 nan 0.000 0.435 135 T N 0.452 114.909 114.554 -0.162 0.000 2.614 135 T HA -0.155 4.195 4.350 0.000 0.000 0.263 135 T C 1.857 176.475 174.700 -0.136 0.000 1.055 135 T CA 1.310 63.337 62.100 -0.123 0.000 1.162 135 T CB -0.235 68.571 68.868 -0.103 0.000 0.863 135 T HN 0.230 nan 8.240 nan 0.000 0.414 136 L N 0.292 121.406 121.223 -0.181 0.000 2.395 136 L HA 0.270 4.610 4.340 0.000 0.000 0.218 136 L C 1.292 178.066 176.870 -0.159 0.000 1.130 136 L CA -0.140 54.582 54.840 -0.198 0.000 0.826 136 L CB -0.557 41.317 42.059 -0.309 0.000 0.941 136 L HN 0.157 nan 8.230 nan 0.000 0.451 137 A N -0.033 122.697 122.820 -0.151 0.000 2.281 137 A HA 0.251 4.571 4.320 0.000 0.000 0.329 137 A C -0.483 177.042 177.584 -0.098 0.000 1.122 137 A CA -0.481 51.482 52.037 -0.123 0.000 0.850 137 A CB 0.677 19.598 19.000 -0.131 0.000 1.207 137 A HN 0.127 nan 8.150 nan 0.000 0.495 138 D N 0.727 121.081 120.400 -0.076 0.000 2.545 138 D HA 0.010 4.650 4.640 0.000 0.000 0.227 138 D C 1.101 177.369 176.300 -0.054 0.000 1.150 138 D CA 0.327 54.292 54.000 -0.058 0.000 1.046 138 D CB -0.115 40.659 40.800 -0.045 0.000 1.098 138 D HN 0.637 nan 8.370 nan 0.000 0.502 139 E N 2.693 122.856 120.200 -0.062 0.000 2.200 139 E HA -0.391 3.959 4.350 0.000 0.000 0.211 139 E C 1.597 178.179 176.600 -0.030 0.000 1.048 139 E CA 1.615 57.984 56.400 -0.053 0.000 0.851 139 E CB -0.022 29.648 29.700 -0.049 0.000 0.747 139 E HN 0.578 nan 8.360 nan 0.000 0.462 140 A N 1.244 124.049 122.820 -0.026 0.000 1.848 140 A HA -0.300 4.020 4.320 0.000 0.000 0.217 140 A C 2.185 179.759 177.584 -0.015 0.000 1.220 140 A CA 2.318 54.345 52.037 -0.017 0.000 0.645 140 A CB -0.790 18.201 19.000 -0.016 0.000 0.842 140 A HN 0.315 nan 8.150 nan 0.000 0.451 141 K N -1.126 119.263 120.400 -0.019 0.000 2.280 141 K HA -0.077 4.243 4.320 0.000 0.000 0.202 141 K C 1.741 178.330 176.600 -0.018 0.000 1.047 141 K CA 0.975 57.252 56.287 -0.017 0.000 0.942 141 K CB -0.228 32.261 32.500 -0.019 0.000 0.739 141 K HN 0.304 nan 8.250 nan 0.000 0.457 142 L N 1.042 122.250 121.223 -0.024 0.000 2.131 142 L HA -0.106 4.234 4.340 0.000 0.000 0.210 142 L C 1.639 178.506 176.870 -0.006 0.000 1.092 142 L CA 1.562 56.388 54.840 -0.024 0.000 0.759 142 L CB -0.261 41.773 42.059 -0.042 0.000 0.903 142 L HN 0.227 nan 8.230 nan 0.000 0.435 143 L N -1.300 119.923 121.223 -0.001 0.000 2.179 143 L HA -0.150 4.190 4.340 0.000 0.000 0.208 143 L C 2.366 179.239 176.870 0.005 0.000 1.096 143 L CA 0.796 55.642 54.840 0.010 0.000 0.779 143 L CB -0.478 41.588 42.059 0.011 0.000 0.922 143 L HN 0.156 nan 8.230 nan 0.000 0.443 144 K N 0.239 120.639 120.400 -0.001 0.000 2.209 144 K HA -0.129 4.191 4.320 0.000 0.000 0.204 144 K C 2.045 178.644 176.600 -0.001 0.000 1.048 144 K CA 1.023 57.309 56.287 -0.001 0.000 0.940 144 K CB -0.151 32.347 32.500 -0.004 0.000 0.729 144 K HN 0.293 nan 8.250 nan 0.000 0.451 145 L N 0.392 121.614 121.223 -0.001 0.000 2.093 145 L HA -0.185 4.155 4.340 0.000 0.000 0.208 145 L C 2.256 179.127 176.870 0.002 0.000 1.085 145 L CA 0.893 55.733 54.840 -0.001 0.000 0.755 145 L CB -0.408 41.649 42.059 -0.004 0.000 0.904 145 L HN -0.018 nan 8.230 nan 0.000 0.435 146 V N -1.199 118.718 119.914 0.006 0.000 2.283 146 V HA -0.120 4.000 4.120 0.000 0.000 0.243 146 V C 0.897 176.994 176.094 0.005 0.000 1.039 146 V CA 1.287 63.592 62.300 0.008 0.000 1.016 146 V CB -0.452 31.380 31.823 0.014 0.000 0.650 146 V HN 0.474 nan 8.190 nan 0.000 0.449 147 N N -0.745 117.957 118.700 0.005 0.000 2.287 147 N HA 0.169 4.909 4.740 0.000 0.000 0.289 147 N C 0.278 175.789 175.510 0.002 0.000 1.066 147 N CA -0.360 52.692 53.050 0.003 0.000 0.841 147 N CB 1.638 40.127 38.487 0.004 0.000 1.599 147 N HN 0.012 nan 8.380 nan 0.000 0.476 148 N N 1.891 120.592 118.700 0.001 0.000 2.096 148 N HA -0.217 4.523 4.740 0.000 0.000 0.198 148 N C -0.215 175.295 175.510 0.000 0.000 1.017 148 N CA 1.691 54.742 53.050 0.001 0.000 0.889 148 N CB -0.098 38.390 38.487 0.001 0.000 1.081 148 N HN 0.537 nan 8.380 nan 0.000 0.549 149 R N 0.182 120.683 120.500 0.001 0.000 2.422 149 R HA 0.440 4.780 4.340 0.000 0.000 0.307 149 R C -1.076 175.225 176.300 0.001 0.000 1.004 149 R CA -0.172 55.928 56.100 0.000 0.000 0.882 149 R CB 1.693 31.993 30.300 0.000 0.000 1.164 149 R HN -0.011 nan 8.270 nan 0.000 0.489 150 S N 1.167 116.868 115.700 0.002 0.000 2.720 150 S HA 0.240 4.710 4.470 0.000 0.000 0.278 150 S C -0.664 173.938 174.600 0.003 0.000 1.172 150 S CA -0.648 57.553 58.200 0.003 0.000 1.019 150 S CB 2.098 65.301 63.200 0.005 0.000 1.049 150 S HN 0.384 nan 8.310 nan 0.000 0.483 151 T N 2.373 116.929 114.554 0.003 0.000 3.042 151 T HA 0.529 4.879 4.350 0.000 0.000 0.356 151 T C 1.225 175.928 174.700 0.005 0.000 1.233 151 T CA 0.305 62.407 62.100 0.003 0.000 1.038 151 T CB 0.517 69.386 68.868 0.001 0.000 1.089 151 T HN 1.090 nan 8.240 nan 0.000 0.531 152 G N 2.529 111.333 108.800 0.008 0.000 2.284 152 G HA2 -0.325 3.635 3.960 0.000 0.000 0.261 152 G HA3 -0.325 3.635 3.960 0.000 0.000 0.261 152 G C 0.673 175.580 174.900 0.012 0.000 0.997 152 G CA 0.268 45.374 45.100 0.011 0.000 0.621 152 G HN 0.864 nan 8.290 nan 0.000 0.534 153 S N 1.240 116.945 115.700 0.009 0.000 3.452 153 S HA 0.001 4.471 4.470 0.000 0.000 0.410 153 S C 1.568 176.173 174.600 0.009 0.000 1.076 153 S CA 0.899 59.104 58.200 0.007 0.000 1.538 153 S CB -0.231 62.972 63.200 0.005 0.000 1.006 153 S HN 0.378 nan 8.310 nan 0.000 0.576 154 D N 3.557 123.961 120.400 0.008 0.000 2.280 154 D HA -0.123 4.517 4.640 0.000 0.000 0.206 154 D C 1.515 177.816 176.300 0.002 0.000 0.988 154 D CA 1.188 55.193 54.000 0.008 0.000 0.886 154 D CB 0.208 41.011 40.800 0.005 0.000 0.914 154 D HN 0.531 nan 8.370 nan 0.000 0.473 155 V N 0.264 120.179 119.914 0.001 0.000 2.871 155 V HA -0.149 3.971 4.120 0.000 0.000 0.256 155 V C 1.575 177.668 176.094 -0.002 0.000 1.082 155 V CA 1.348 63.646 62.300 -0.003 0.000 1.105 155 V CB -0.165 31.657 31.823 -0.002 0.000 0.713 155 V HN 0.004 nan 8.190 nan 0.000 0.473 156 D N -0.288 120.115 120.400 0.005 0.000 2.240 156 D HA -0.003 4.637 4.640 0.000 0.000 0.206 156 D C 2.388 178.698 176.300 0.017 0.000 0.963 156 D CA 0.423 54.428 54.000 0.009 0.000 0.863 156 D CB -0.084 40.723 40.800 0.011 0.000 0.973 156 D HN 0.257 nan 8.370 nan 0.000 0.501 157 R N 0.380 120.893 120.500 0.023 0.000 2.152 157 R HA -0.075 4.265 4.340 0.000 0.000 0.232 157 R C 1.984 178.283 176.300 -0.001 0.000 1.117 157 R CA 0.846 56.973 56.100 0.044 0.000 0.981 157 R CB -0.103 30.230 30.300 0.056 0.000 0.870 157 R HN 0.357 nan 8.270 nan 0.000 0.451 158 Q N 0.192 119.979 119.800 -0.022 0.000 2.172 158 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 158 Q C 1.754 177.729 176.000 -0.042 0.000 0.964 158 Q CA 0.888 56.661 55.803 -0.051 0.000 0.855 158 Q CB 0.221 28.937 28.738 -0.038 0.000 0.918 158 Q HN 0.161 nan 8.270 nan 0.000 0.444 159 K N 0.637 121.027 120.400 -0.017 0.000 2.228 159 K HA -0.015 4.305 4.320 0.000 0.000 0.202 159 K C 1.986 178.587 176.600 0.001 0.000 1.051 159 K CA 0.323 56.604 56.287 -0.009 0.000 0.960 159 K CB -0.054 32.445 32.500 -0.001 0.000 0.743 159 K HN 0.253 nan 8.250 nan 0.000 0.458 160 L N 1.297 122.531 121.223 0.018 0.000 2.044 160 L HA -0.202 4.138 4.340 0.000 0.000 0.205 160 L C 2.258 179.162 176.870 0.057 0.000 1.075 160 L CA 1.412 56.288 54.840 0.061 0.000 0.747 160 L CB -0.202 41.928 42.059 0.118 0.000 0.903 160 L HN 0.244 nan 8.230 nan 0.000 0.435 161 Q N -0.135 119.640 119.800 -0.042 0.000 2.061 161 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 161 Q C 1.936 177.877 176.000 -0.098 0.000 0.984 161 Q CA 2.137 57.815 55.803 -0.209 0.000 0.846 161 Q CB -0.174 28.329 28.738 -0.392 0.000 0.902 161 Q HN 0.608 nan 8.270 nan 0.000 0.421 162 E N 0.676 120.836 120.200 -0.066 0.000 2.110 162 E HA -0.161 4.189 4.350 0.000 0.000 0.193 162 E C 1.931 178.523 176.600 -0.012 0.000 0.988 162 E CA 0.750 57.128 56.400 -0.037 0.000 0.804 162 E CB 0.032 29.715 29.700 -0.028 0.000 0.745 162 E HN 0.204 nan 8.360 nan 0.000 0.458 163 K N 0.443 120.843 120.400 -0.001 0.000 2.057 163 K HA -0.088 4.232 4.320 0.000 0.000 0.206 163 K C 2.124 178.732 176.600 0.014 0.000 1.050 163 K CA 0.750 57.042 56.287 0.008 0.000 0.935 163 K CB 0.060 32.568 32.500 0.013 0.000 0.715 163 K HN -0.027 nan 8.250 nan 0.000 0.439 164 V N 0.982 120.918 119.914 0.036 0.000 2.407 164 V HA -0.247 3.873 4.120 0.000 0.000 0.248 164 V C 2.316 178.423 176.094 0.022 0.000 1.055 164 V CA 1.675 64.004 62.300 0.048 0.000 1.049 164 V CB -0.423 31.492 31.823 0.154 0.000 0.662 164 V HN 0.288 nan 8.190 nan 0.000 0.455 165 R N 0.091 120.600 120.500 0.015 0.000 2.081 165 R HA -0.137 4.203 4.340 0.000 0.000 0.235 165 R C 2.482 178.798 176.300 0.027 0.000 1.131 165 R CA 1.864 57.972 56.100 0.013 0.000 0.960 165 R CB -0.349 29.948 30.300 -0.005 0.000 0.856 165 R HN 0.499 nan 8.270 nan 0.000 0.436 166 S N -0.344 115.366 115.700 0.016 0.000 2.402 166 S HA -0.074 4.396 4.470 0.000 0.000 0.229 166 S C 1.883 176.483 174.600 0.000 0.000 1.021 166 S CA 1.328 59.537 58.200 0.015 0.000 0.974 166 S CB -0.016 63.188 63.200 0.007 0.000 0.800 166 S HN 0.319 nan 8.310 nan 0.000 0.484 167 S N 1.540 117.231 115.700 -0.014 0.000 2.383 167 S HA 0.028 4.498 4.470 0.000 0.000 0.227 167 S C 1.766 176.327 174.600 -0.066 0.000 1.026 167 S CA 0.607 58.782 58.200 -0.041 0.000 0.981 167 S CB -0.342 62.824 63.200 -0.056 0.000 0.818 167 S HN 0.310 nan 8.310 nan 0.000 0.472 168 L N 2.752 123.942 121.223 -0.055 0.000 2.046 168 L HA -0.035 4.305 4.340 0.000 0.000 0.208 168 L C 2.007 178.861 176.870 -0.027 0.000 1.077 168 L CA 1.594 56.385 54.840 -0.082 0.000 0.747 168 L CB -0.802 41.220 42.059 -0.062 0.000 0.896 168 L HN 0.221 nan 8.230 nan 0.000 0.432 169 N N -0.128 118.608 118.700 0.061 0.000 2.069 169 N HA -0.265 4.475 4.740 0.000 0.000 0.191 169 N C 2.132 177.574 175.510 -0.113 0.000 1.031 169 N CA 1.622 54.679 53.050 0.012 0.000 0.852 169 N CB -0.108 38.427 38.487 0.081 0.000 1.018 169 N HN 0.369 nan 8.380 nan 0.000 0.423 170 R N 0.807 121.263 120.500 -0.073 0.000 2.096 170 R HA -0.013 4.327 4.340 0.000 0.000 0.235 170 R C 2.282 178.514 176.300 -0.112 0.000 1.127 170 R CA 0.829 56.882 56.100 -0.078 0.000 0.968 170 R CB -0.178 30.096 30.300 -0.043 0.000 0.861 170 R HN 0.220 nan 8.270 nan 0.000 0.440 171 L N 0.295 121.441 121.223 -0.127 0.000 2.291 171 L HA -0.080 4.260 4.340 0.000 0.000 0.214 171 L C 2.808 179.530 176.870 -0.246 0.000 1.120 171 L CA 0.847 55.597 54.840 -0.149 0.000 0.799 171 L CB -0.437 41.535 42.059 -0.145 0.000 0.925 171 L HN 0.288 nan 8.230 nan 0.000 0.446 172 R N 0.740 121.037 120.500 -0.338 0.000 2.062 172 R HA -0.146 4.194 4.340 0.000 0.000 0.231 172 R C 2.404 178.464 176.300 -0.399 0.000 1.136 172 R CA 1.282 57.081 56.100 -0.502 0.000 0.948 172 R CB -0.081 29.698 30.300 -0.868 0.000 0.845 172 R HN 0.249 nan 8.270 nan 0.000 0.430 173 R N 0.089 120.413 120.500 -0.294 0.000 2.103 173 R HA -0.146 4.194 4.340 0.000 0.000 0.242 173 R C 2.046 178.243 176.300 -0.172 0.000 1.142 173 R CA 1.303 57.277 56.100 -0.209 0.000 0.960 173 R CB -0.319 29.898 30.300 -0.138 0.000 0.858 173 R HN 0.163 nan 8.270 nan 0.000 0.439 174 L N -0.360 120.776 121.223 -0.146 0.000 2.622 174 L HA 0.082 4.422 4.340 0.000 0.000 0.233 174 L C 1.329 178.147 176.870 -0.087 0.000 1.156 174 L CA 1.436 56.240 54.840 -0.060 0.000 0.866 174 L CB -0.252 41.778 42.059 -0.049 0.000 0.980 174 L HN 0.518 nan 8.230 nan 0.000 0.448 175 G N -2.086 106.564 108.800 -0.250 0.000 2.159 175 G HA2 -0.328 3.632 3.960 0.000 0.000 0.256 175 G HA3 -0.328 3.632 3.960 0.000 0.000 0.256 175 G C 1.126 175.805 174.900 -0.369 0.000 0.977 175 G CA 0.604 45.490 45.100 -0.356 0.000 0.652 175 G HN 0.159 nan 8.290 nan 0.000 0.531 176 M N -0.676 118.723 119.600 -0.335 0.000 2.394 176 M HA 0.239 4.719 4.480 0.000 0.000 0.264 176 M C 0.936 177.091 176.300 -0.241 0.000 1.073 176 M CA 1.151 56.268 55.300 -0.304 0.000 1.111 176 M CB -0.273 32.203 32.600 -0.207 0.000 1.401 176 M HN 0.176 nan 8.290 nan 0.000 0.448 177 V N -1.910 117.842 119.914 -0.270 0.000 3.087 177 V HA 0.349 4.469 4.120 0.000 0.000 0.306 177 V C -1.867 174.136 176.094 -0.151 0.000 1.187 177 V CA -1.057 61.181 62.300 -0.103 0.000 0.999 177 V CB 2.765 34.501 31.823 -0.146 0.000 1.049 177 V HN 0.331 nan 8.190 nan 0.000 0.431 178 W N 1.769 123.166 121.300 0.162 0.000 2.632 178 W HA 0.666 5.326 4.660 0.000 0.000 0.328 178 W C -0.388 176.382 176.519 0.419 0.000 1.044 178 W CA -0.414 57.028 57.345 0.162 0.000 1.225 178 W CB 1.450 31.006 29.460 0.161 0.000 1.396 178 W HN 0.378 nan 8.180 nan 0.000 0.499 179 F N 4.418 124.619 119.950 0.420 0.000 2.410 179 F HA 0.056 4.583 4.527 0.000 0.000 0.348 179 F C 1.445 177.406 175.800 0.268 0.000 1.106 179 F CA -1.029 57.163 58.000 0.320 0.000 1.163 179 F CB 1.344 40.477 39.000 0.222 0.000 1.129 179 F HN 0.255 nan 8.300 nan 0.000 0.516 180 M N 2.099 121.915 119.600 0.359 0.000 2.117 180 M HA -0.000 4.480 4.480 0.000 0.000 0.262 180 M C 1.062 177.442 176.300 0.133 0.000 1.065 180 M CA 0.930 56.341 55.300 0.187 0.000 1.114 180 M CB -1.057 31.595 32.600 0.086 0.000 1.361 180 M HN 0.724 nan 8.290 nan 0.000 0.408 181 G N -2.287 106.587 108.800 0.123 0.000 3.085 181 G HA2 0.325 4.285 3.960 0.000 0.000 0.264 181 G HA3 0.325 4.285 3.960 0.000 0.000 0.264 181 G C 0.172 175.200 174.900 0.213 0.000 1.206 181 G CA -0.525 44.636 45.100 0.103 0.000 0.809 181 G HN 0.433 nan 8.290 nan 0.000 0.592 182 H N -0.629 118.480 119.070 0.066 0.000 2.518 182 H HA 0.015 4.571 4.556 0.000 0.000 0.292 182 H C 0.499 175.865 175.328 0.063 0.000 1.068 182 H CA 0.860 56.946 56.048 0.064 0.000 1.275 182 H CB 0.385 30.172 29.762 0.041 0.000 1.375 182 H HN 0.325 nan 8.280 nan 0.000 0.563 183 D N -0.774 119.695 120.400 0.115 0.000 2.567 183 D HA 0.123 4.763 4.640 0.000 0.000 0.275 183 D C 1.035 177.330 176.300 -0.008 0.000 1.195 183 D CA -0.241 53.784 54.000 0.042 0.000 1.087 183 D CB 1.242 42.028 40.800 -0.023 0.000 1.165 183 D HN -0.024 nan 8.370 nan 0.000 0.609 184 S N -1.263 114.351 115.700 -0.143 0.000 2.733 184 S HA 0.064 4.534 4.470 0.000 0.000 0.247 184 S C 1.497 175.805 174.600 -0.486 0.000 1.043 184 S CA 0.444 58.346 58.200 -0.496 0.000 1.066 184 S CB -0.197 62.830 63.200 -0.288 0.000 1.045 184 S HN 0.274 nan 8.310 nan 0.000 0.586 185 S N 1.210 116.781 115.700 -0.215 0.000 2.382 185 S HA 0.159 4.629 4.470 0.000 0.000 0.228 185 S C 0.603 175.160 174.600 -0.072 0.000 1.027 185 S CA 0.878 59.007 58.200 -0.118 0.000 0.991 185 S CB -0.113 63.041 63.200 -0.076 0.000 0.823 185 S HN 0.531 nan 8.310 nan 0.000 0.469 186 K N -0.022 120.325 120.400 -0.088 0.000 2.267 186 K HA 0.568 4.888 4.320 0.000 0.000 0.246 186 K C -1.087 175.545 176.600 0.052 0.000 0.954 186 K CA -0.795 55.444 56.287 -0.081 0.000 0.824 186 K CB 1.792 34.234 32.500 -0.098 0.000 1.167 186 K HN 0.323 nan 8.250 nan 0.000 0.431 187 F N -1.476 118.548 119.950 0.124 0.000 2.713 187 F HA 0.541 5.068 4.527 0.000 0.000 0.311 187 F C -1.290 174.696 175.800 0.309 0.000 1.141 187 F CA -1.303 56.863 58.000 0.276 0.000 0.939 187 F CB 1.247 40.484 39.000 0.396 0.000 1.325 187 F HN 0.319 nan 8.300 nan 0.000 0.453 188 R N 2.297 123.140 120.500 0.571 0.000 2.664 188 R HA 0.761 5.101 4.340 0.000 0.000 0.286 188 R C -1.313 175.336 176.300 0.582 0.000 0.967 188 R CA -0.692 55.694 56.100 0.476 0.000 0.933 188 R CB 1.581 32.090 30.300 0.348 0.000 1.146 188 R HN 0.868 nan 8.270 nan 0.000 0.468 189 I N 1.609 122.468 120.570 0.482 0.000 2.797 189 I HA 0.330 4.500 4.170 0.000 0.000 0.310 189 I C 0.144 176.371 176.117 0.184 0.000 0.990 189 I CA -0.582 60.898 61.300 0.299 0.000 1.228 189 I CB 2.106 40.241 38.000 0.224 0.000 1.406 189 I HN 0.629 nan 8.210 nan 0.000 0.534 190 T N 1.502 116.013 114.554 -0.072 0.000 2.907 190 T HA 0.217 4.567 4.350 0.000 0.000 0.290 190 T C 0.511 174.945 174.700 -0.443 0.000 1.066 190 T CA -0.573 61.452 62.100 -0.124 0.000 1.012 190 T CB 1.801 70.618 68.868 -0.086 0.000 1.184 190 T HN 0.500 nan 8.240 nan 0.000 0.522 191 E N 0.639 120.688 120.200 -0.252 0.000 2.106 191 E HA -0.076 4.274 4.350 0.000 0.000 0.192 191 E C 2.045 178.330 176.600 -0.526 0.000 0.984 191 E CA 1.044 57.362 56.400 -0.137 0.000 0.806 191 E CB -0.322 29.523 29.700 0.243 0.000 0.750 191 E HN 0.438 nan 8.360 nan 0.000 0.458 192 S N 0.489 115.539 115.700 -1.084 0.000 2.444 192 S HA -0.179 4.291 4.470 0.000 0.000 0.244 192 S C 1.911 175.903 174.600 -1.013 0.000 1.025 192 S CA 0.939 57.993 58.200 -1.910 0.000 0.995 192 S CB -0.363 62.233 63.200 -1.008 0.000 0.781 192 S HN 0.124 nan 8.310 nan 0.000 0.496 193 V N 0.765 120.310 119.914 -0.616 0.000 3.241 193 V HA -0.049 4.071 4.120 0.000 0.000 0.269 193 V C 1.361 177.316 176.094 -0.232 0.000 1.151 193 V CA 1.051 63.156 62.300 -0.326 0.000 1.158 193 V CB -0.815 30.798 31.823 -0.350 0.000 0.764 193 V HN 0.489 nan 8.190 nan 0.000 0.508 194 F N 0.062 119.913 119.950 -0.164 0.000 2.365 194 F HA -0.091 4.436 4.527 0.000 0.000 0.300 194 F C 2.414 178.249 175.800 0.059 0.000 1.090 194 F CA 1.242 59.272 58.000 0.051 0.000 1.408 194 F CB -0.241 38.881 39.000 0.202 0.000 1.060 194 F HN 0.056 nan 8.300 nan 0.000 0.534 195 R N -0.676 119.881 120.500 0.095 0.000 2.127 195 R HA -0.188 4.152 4.340 0.000 0.000 0.238 195 R C 1.800 178.003 176.300 -0.161 0.000 1.134 195 R CA 1.377 57.428 56.100 -0.082 0.000 0.975 195 R CB -0.558 29.528 30.300 -0.357 0.000 0.865 195 R HN 0.237 nan 8.270 nan 0.000 0.447 196 F N -1.034 118.888 119.950 -0.047 0.000 2.641 196 F HA 0.010 4.537 4.527 0.000 0.000 0.298 196 F C 2.043 177.839 175.800 -0.006 0.000 1.146 196 F CA 0.977 58.945 58.000 -0.053 0.000 1.464 196 F CB -0.046 38.891 39.000 -0.105 0.000 1.101 196 F HN 0.068 nan 8.300 nan 0.000 0.585 197 G N -1.266 107.643 108.800 0.182 0.000 3.324 197 G HA2 0.292 4.252 3.960 0.000 0.000 0.251 197 G HA3 0.292 4.252 3.960 0.000 0.000 0.251 197 G C 1.655 176.644 174.900 0.148 0.000 1.072 197 G CA 0.434 45.633 45.100 0.165 0.000 0.787 197 G HN 0.296 nan 8.290 nan 0.000 0.537 198 A N 2.098 124.991 122.820 0.122 0.000 2.032 198 A HA -0.122 4.198 4.320 0.000 0.000 0.221 198 A C 1.992 179.621 177.584 0.075 0.000 1.165 198 A CA 1.979 54.073 52.037 0.095 0.000 0.645 198 A CB -0.237 18.801 19.000 0.063 0.000 0.807 198 A HN 0.404 nan 8.150 nan 0.000 0.453 199 D N -1.068 119.375 120.400 0.072 0.000 2.378 199 D HA 0.024 4.664 4.640 0.000 0.000 0.227 199 D C 0.959 177.295 176.300 0.059 0.000 1.012 199 D CA 1.096 55.130 54.000 0.058 0.000 0.905 199 D CB -0.086 40.746 40.800 0.053 0.000 0.895 199 D HN 0.280 nan 8.370 nan 0.000 0.532 200 V N -0.801 119.157 119.914 0.074 0.000 3.380 200 V HA 0.087 4.207 4.120 0.000 0.000 0.277 200 V C 1.914 178.056 176.094 0.081 0.000 1.590 200 V CA -0.238 62.106 62.300 0.073 0.000 1.019 200 V CB 0.665 32.536 31.823 0.080 0.000 0.828 200 V HN 0.029 nan 8.190 nan 0.000 0.427 201 R N 3.283 123.840 120.500 0.095 0.000 2.094 201 R HA -0.022 4.318 4.340 0.000 0.000 0.239 201 R C 1.145 177.481 176.300 0.061 0.000 1.137 201 R CA 2.046 58.203 56.100 0.095 0.000 0.943 201 R CB -0.807 29.553 30.300 0.100 0.000 0.850 201 R HN 0.441 nan 8.270 nan 0.000 0.433 202 A N 0.705 123.554 122.820 0.048 0.000 2.376 202 A HA 0.495 4.815 4.320 0.000 0.000 0.298 202 A C 0.293 177.897 177.584 0.034 0.000 1.271 202 A CA -0.029 52.028 52.037 0.033 0.000 0.926 202 A CB -0.176 18.840 19.000 0.026 0.000 1.141 202 A HN 0.510 nan 8.150 nan 0.000 0.539 203 G N 3.069 111.888 108.800 0.032 0.000 2.178 203 G HA2 0.344 4.304 3.960 0.000 0.000 0.276 203 G HA3 0.344 4.304 3.960 0.000 0.000 0.276 203 G C -0.224 174.691 174.900 0.025 0.000 1.038 203 G CA 0.160 45.278 45.100 0.030 0.000 1.177 203 G HN 0.780 nan 8.290 nan 0.000 0.396 204 D N 0.562 120.978 120.400 0.027 0.000 3.966 204 D HA 0.103 4.743 4.640 0.000 0.000 0.310 204 D C -1.022 175.291 176.300 0.022 0.000 1.536 204 D CA -0.487 53.527 54.000 0.022 0.000 0.980 204 D CB 0.611 41.424 40.800 0.021 0.000 1.397 204 D HN 0.315 nan 8.370 nan 0.000 0.643 205 D N 0.816 121.228 120.400 0.020 0.000 2.443 205 D HA 0.281 4.921 4.640 0.000 0.000 0.221 205 D C -1.906 174.407 176.300 0.021 0.000 1.097 205 D CA -2.085 51.926 54.000 0.019 0.000 0.865 205 D CB 1.835 42.644 40.800 0.015 0.000 1.034 205 D HN -0.213 nan 8.370 nan 0.000 0.511 206 P HA -0.232 nan 4.420 nan 0.000 0.222 206 P C 0.796 178.111 177.300 0.024 0.000 1.157 206 P CA 1.811 64.926 63.100 0.026 0.000 0.905 206 P CB 0.033 31.748 31.700 0.025 0.000 0.792 207 R N -1.288 119.223 120.500 0.019 0.000 2.335 207 R HA 0.164 4.504 4.340 0.000 0.000 0.223 207 R C 1.486 177.795 176.300 0.016 0.000 0.940 207 R CA 0.504 56.614 56.100 0.017 0.000 1.086 207 R CB -0.208 30.100 30.300 0.014 0.000 1.073 207 R HN 0.127 nan 8.270 nan 0.000 0.504 208 E N 1.047 121.258 120.200 0.017 0.000 2.256 208 E HA 0.204 4.554 4.350 0.000 0.000 0.198 208 E C 1.843 178.454 176.600 0.018 0.000 0.908 208 E CA 0.924 57.333 56.400 0.016 0.000 0.915 208 E CB 0.165 29.874 29.700 0.015 0.000 0.890 208 E HN 0.341 nan 8.360 nan 0.000 0.484 209 A N 0.582 123.415 122.820 0.022 0.000 1.898 209 A HA -0.208 4.112 4.320 0.000 0.000 0.216 209 A C 2.082 179.682 177.584 0.025 0.000 1.181 209 A CA 1.549 53.601 52.037 0.025 0.000 0.620 209 A CB -0.512 18.506 19.000 0.031 0.000 0.819 209 A HN 0.257 nan 8.150 nan 0.000 0.442 210 Q N -1.010 118.805 119.800 0.025 0.000 2.096 210 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 210 Q C 2.448 178.461 176.000 0.021 0.000 0.982 210 Q CA 1.459 57.276 55.803 0.024 0.000 0.850 210 Q CB -0.176 28.576 28.738 0.023 0.000 0.901 210 Q HN 0.568 nan 8.270 nan 0.000 0.422 211 R N 0.539 121.050 120.500 0.018 0.000 2.081 211 R HA -0.150 4.190 4.340 0.000 0.000 0.235 211 R C 2.211 178.520 176.300 0.016 0.000 1.131 211 R CA 1.404 57.513 56.100 0.015 0.000 0.960 211 R CB -0.140 30.168 30.300 0.013 0.000 0.856 211 R HN 0.158 nan 8.270 nan 0.000 0.436 212 R N 0.421 120.931 120.500 0.017 0.000 2.075 212 R HA -0.062 4.278 4.340 0.000 0.000 0.232 212 R C 2.412 178.724 176.300 0.019 0.000 1.126 212 R CA 1.051 57.161 56.100 0.017 0.000 0.963 212 R CB -0.228 30.082 30.300 0.016 0.000 0.858 212 R HN 0.216 nan 8.270 nan 0.000 0.435 213 L N 0.506 121.743 121.223 0.023 0.000 2.083 213 L HA -0.191 4.149 4.340 0.000 0.000 0.209 213 L C 2.359 179.244 176.870 0.025 0.000 1.083 213 L CA 1.175 56.031 54.840 0.027 0.000 0.752 213 L CB -0.293 41.783 42.059 0.028 0.000 0.899 213 L HN 0.282 nan 8.230 nan 0.000 0.433 214 I N -0.554 120.028 120.570 0.021 0.000 2.202 214 I HA -0.289 3.881 4.170 0.000 0.000 0.242 214 I C 2.775 178.903 176.117 0.018 0.000 1.091 214 I CA 1.092 62.404 61.300 0.020 0.000 1.368 214 I CB -0.394 37.616 38.000 0.017 0.000 1.058 214 I HN 0.246 nan 8.210 nan 0.000 0.410 215 R N 1.046 121.556 120.500 0.016 0.000 2.159 215 R HA -0.205 4.136 4.340 0.000 0.000 0.237 215 R C 0.844 177.153 176.300 0.015 0.000 1.131 215 R CA 1.833 57.942 56.100 0.014 0.000 0.982 215 R CB -0.125 30.182 30.300 0.012 0.000 0.868 215 R HN 0.327 nan 8.270 nan 0.000 0.453 216 D N -1.330 119.082 120.400 0.019 0.000 2.349 216 D HA 0.155 4.795 4.640 0.000 0.000 0.214 216 D C 0.894 177.211 176.300 0.028 0.000 1.063 216 D CA 0.878 54.890 54.000 0.021 0.000 0.847 216 D CB 0.843 41.656 40.800 0.022 0.000 0.933 216 D HN 0.456 nan 8.370 nan 0.000 0.513 217 G N 0.934 109.752 108.800 0.029 0.000 2.179 217 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 217 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 217 G C 1.123 176.053 174.900 0.050 0.000 0.977 217 G CA 0.229 45.350 45.100 0.035 0.000 0.641 217 G HN 0.267 nan 8.290 nan 0.000 0.533 218 E N -0.127 120.105 120.200 0.053 0.000 2.158 218 E HA 0.345 4.695 4.350 0.000 0.000 0.191 218 E C 1.510 178.128 176.600 0.030 0.000 0.982 218 E CA 1.335 57.772 56.400 0.062 0.000 0.823 218 E CB 0.189 29.926 29.700 0.061 0.000 0.766 218 E HN 1.064 nan 8.360 nan 0.000 0.468 219 A N 0.129 122.964 122.820 0.026 0.000 2.530 219 A HA 0.725 5.045 4.320 0.000 0.000 0.288 219 A C -1.064 176.532 177.584 0.020 0.000 1.172 219 A CA -0.563 51.485 52.037 0.019 0.000 0.733 219 A CB 1.773 20.784 19.000 0.019 0.000 1.320 219 A HN 0.058 nan 8.150 nan 0.000 0.419 220 M N 1.256 120.867 119.600 0.019 0.000 2.433 220 M HA 0.574 5.054 4.480 0.000 0.000 0.290 220 M C -2.712 173.598 176.300 0.017 0.000 1.173 220 M CA -1.697 53.614 55.300 0.018 0.000 0.905 220 M CB 2.411 35.021 32.600 0.017 0.000 1.692 220 M HN 0.566 nan 8.290 nan 0.000 0.462 221 P HA 0.433 nan 4.420 nan 0.000 0.282 221 P C -1.215 176.093 177.300 0.013 0.000 1.249 221 P CA -0.210 62.899 63.100 0.015 0.000 0.806 221 P CB 0.717 32.425 31.700 0.013 0.000 0.984 222 I N 2.516 123.094 120.570 0.013 0.000 2.330 222 I HA 0.244 4.414 4.170 0.000 0.000 0.289 222 I C 0.872 176.994 176.117 0.008 0.000 1.001 222 I CA -0.519 60.788 61.300 0.011 0.000 1.193 222 I CB 1.161 39.167 38.000 0.011 0.000 1.345 222 I HN 0.245 nan 8.210 nan 0.000 0.461 223 E N 4.835 125.039 120.200 0.007 0.000 2.664 223 E HA 0.557 4.907 4.350 0.000 0.000 0.245 223 E C -0.736 175.867 176.600 0.004 0.000 1.016 223 E CA -0.799 55.605 56.400 0.005 0.000 0.963 223 E CB 1.446 31.150 29.700 0.005 0.000 1.360 223 E HN 0.481 nan 8.360 nan 0.000 0.472 224 N N 0.000 118.702 118.700 0.003 0.000 1.763 224 N HA 0.000 4.740 4.740 0.000 0.000 0.220 224 N CA 0.000 53.052 53.050 0.003 0.000 0.885 224 N CB 0.000 38.488 38.487 0.002 0.000 1.341 224 N HN 0.000 nan 8.380 nan 0.000 0.667