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 1qol_1_A DATA FIRST_RESID 29 DATA SEQUENCE MELTLYNGEK KTFYSRPNNH DNAWLNAILQ LFRYVEEPFF DWVYSSPENL DATA SEQUENCE TLEAIKQLED LTGLELHEGG PPALVIWNIK HLLHTGIGTA SRPSEVCVVD DATA SEQUENCE GTDMCLADFH AGIFLKGQEH AVFACVTSNG WYAIDDEDFY PWTPDPSDVL DATA SEQUENCE VFVPYDQXXX XXXXKAKVQR KLK 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 29 M HA 0.000 nan 4.480 nan 0.000 0.227 29 M C 0.000 176.206 176.300 -0.156 0.000 1.140 29 M CA 0.000 55.081 55.300 -0.366 0.000 0.988 29 M CB 0.000 32.035 32.600 -0.942 0.000 1.302 30 E N 4.478 124.619 120.200 -0.098 0.000 2.156 30 E HA 0.670 4.993 4.350 -0.046 0.000 0.279 30 E C -1.901 174.695 176.600 -0.007 0.000 0.965 30 E CA -0.512 55.888 56.400 0.000 0.000 0.789 30 E CB 1.262 30.951 29.700 -0.019 0.000 1.098 30 E HN 0.655 nan 8.360 nan 0.000 0.397 31 L N 2.905 124.183 121.223 0.092 0.000 2.333 31 L HA 0.444 4.756 4.340 -0.046 0.000 0.269 31 L C -0.207 176.696 176.870 0.055 0.000 1.010 31 L CA -0.943 53.909 54.840 0.020 0.000 0.818 31 L CB 2.292 44.350 42.059 -0.002 0.000 1.306 31 L HN 0.518 nan 8.230 nan 0.000 0.430 32 T N 3.280 117.835 114.554 0.002 0.000 2.743 32 T HA 0.511 4.834 4.350 -0.046 0.000 0.292 32 T C 0.192 174.909 174.700 0.029 0.000 0.972 32 T CA -0.433 61.671 62.100 0.006 0.000 0.967 32 T CB 0.561 69.420 68.868 -0.015 0.000 0.926 32 T HN 0.249 nan 8.240 nan 0.000 0.459 33 L N 2.377 123.622 121.223 0.037 0.000 2.490 33 L HA 0.301 4.614 4.340 -0.046 0.000 0.245 33 L C 2.022 178.893 176.870 0.003 0.000 1.185 33 L CA -0.962 53.932 54.840 0.090 0.000 0.813 33 L CB 0.093 42.229 42.059 0.127 0.000 1.233 33 L HN 0.764 nan 8.230 nan 0.000 0.489 34 Y N 0.965 121.284 120.300 0.031 0.000 2.283 34 Y HA -0.266 4.256 4.550 -0.048 0.000 0.285 34 Y C 1.684 177.581 175.900 -0.004 0.000 1.176 34 Y CA 1.475 59.578 58.100 0.005 0.000 1.229 34 Y CB -0.870 37.592 38.460 0.003 0.000 0.975 34 Y HN 0.727 nan 8.280 nan 0.000 0.537 35 N N -0.092 117.965 118.700 -1.071 0.000 2.270 35 N HA 0.186 4.898 4.740 -0.046 0.000 0.198 35 N C 1.425 176.733 175.510 -0.337 0.000 1.117 35 N CA 0.516 53.094 53.050 -0.787 0.000 0.845 35 N CB 0.108 38.029 38.487 -0.944 0.000 0.980 35 N HN 0.604 nan 8.380 nan 0.000 0.486 36 G N -0.112 108.550 108.800 -0.230 0.000 2.159 36 G HA2 -0.326 3.607 3.960 -0.046 0.000 0.256 36 G HA3 -0.326 3.607 3.960 -0.046 0.000 0.256 36 G C -0.273 174.560 174.900 -0.111 0.000 0.977 36 G CA 0.365 45.389 45.100 -0.126 0.000 0.652 36 G HN 0.635 nan 8.290 nan 0.000 0.531 37 E N 0.300 120.413 120.200 -0.145 0.000 2.248 37 E HA 0.618 4.940 4.350 -0.046 0.000 0.272 37 E C 0.122 176.680 176.600 -0.069 0.000 1.008 37 E CA -0.778 55.558 56.400 -0.108 0.000 0.856 37 E CB 0.684 30.303 29.700 -0.134 0.000 1.120 37 E HN 0.242 nan 8.360 nan 0.000 0.397 38 K N 2.113 122.483 120.400 -0.050 0.000 2.118 38 K HA 0.390 4.682 4.320 -0.046 0.000 0.254 38 K C -0.749 175.834 176.600 -0.029 0.000 0.961 38 K CA -0.636 55.639 56.287 -0.020 0.000 0.876 38 K CB 1.592 34.078 32.500 -0.023 0.000 1.077 38 K HN 0.318 nan 8.250 nan 0.000 0.440 39 K N 0.311 120.723 120.400 0.019 0.000 2.562 39 K HA 0.279 4.572 4.320 -0.046 0.000 0.267 39 K C -1.732 174.837 176.600 -0.051 0.000 0.938 39 K CA -0.504 55.733 56.287 -0.083 0.000 0.840 39 K CB 2.062 34.475 32.500 -0.144 0.000 1.390 39 K HN 0.459 nan 8.250 nan 0.000 0.428 40 T N 3.313 117.698 114.554 -0.282 0.000 2.772 40 T HA 0.500 4.822 4.350 -0.046 0.000 0.288 40 T C -1.045 173.363 174.700 -0.487 0.000 0.994 40 T CA -0.394 61.569 62.100 -0.229 0.000 0.951 40 T CB -0.057 68.673 68.868 -0.229 0.000 0.933 40 T HN 0.248 nan 8.240 nan 0.000 0.447 41 F N 2.205 122.078 119.950 -0.129 0.000 2.422 41 F HA 0.560 5.062 4.527 -0.043 0.000 0.333 41 F C -0.203 175.617 175.800 0.033 0.000 1.095 41 F CA -1.435 56.584 58.000 0.030 0.000 1.038 41 F CB 0.828 40.024 39.000 0.328 0.000 1.156 41 F HN 0.447 nan 8.300 nan 0.000 0.483 42 Y N 0.237 120.752 120.300 0.359 0.000 2.330 42 Y HA 0.421 4.942 4.550 -0.049 0.000 0.336 42 Y C 0.495 176.474 175.900 0.131 0.000 1.036 42 Y CA -1.445 56.702 58.100 0.077 0.000 1.125 42 Y CB 0.981 39.273 38.460 -0.280 0.000 1.194 42 Y HN 0.483 nan 8.280 nan 0.000 0.469 43 S N 3.708 119.640 115.700 0.387 0.000 2.566 43 S HA 0.288 4.730 4.470 -0.046 0.000 0.280 43 S C 0.127 174.776 174.600 0.081 0.000 1.343 43 S CA -0.530 57.843 58.200 0.288 0.000 1.036 43 S CB 0.383 63.763 63.200 0.300 0.000 0.866 43 S HN 0.506 nan 8.310 nan 0.000 0.526 44 R N 1.244 121.761 120.500 0.028 0.000 2.750 44 R HA 0.436 4.748 4.340 -0.046 0.000 0.281 44 R C -2.975 173.308 176.300 -0.028 0.000 0.972 44 R CA -2.364 53.716 56.100 -0.034 0.000 0.912 44 R CB 1.683 31.949 30.300 -0.057 0.000 1.187 44 R HN 0.350 nan 8.270 nan 0.000 0.464 45 P HA 0.088 nan 4.420 nan 0.000 0.275 45 P C -0.746 176.537 177.300 -0.028 0.000 1.228 45 P CA -0.250 62.834 63.100 -0.026 0.000 0.786 45 P CB 0.547 32.233 31.700 -0.023 0.000 0.927 46 N N 2.184 120.873 118.700 -0.018 0.000 2.791 46 N HA 0.076 4.788 4.740 -0.046 0.000 0.265 46 N C -0.074 175.420 175.510 -0.026 0.000 1.580 46 N CA -0.205 52.840 53.050 -0.009 0.000 0.809 46 N CB -0.307 38.188 38.487 0.014 0.000 1.178 46 N HN 0.193 nan 8.380 nan 0.000 0.499 47 N N 0.078 118.745 118.700 -0.055 0.000 2.300 47 N HA -0.034 4.678 4.740 -0.046 0.000 0.179 47 N C -0.351 174.863 175.510 -0.492 0.000 1.016 47 N CA 1.198 54.075 53.050 -0.289 0.000 0.876 47 N CB -0.019 38.229 38.487 -0.397 0.000 0.979 47 N HN 0.362 nan 8.380 nan 0.000 0.432 48 H N -0.383 118.707 119.070 0.034 0.000 2.511 48 H HA 0.345 4.874 4.556 -0.045 0.000 0.228 48 H C -0.637 174.752 175.328 0.101 0.000 1.424 48 H CA -1.004 55.089 56.048 0.075 0.000 1.321 48 H CB -0.033 29.790 29.762 0.103 0.000 1.720 48 H HN -0.025 nan 8.280 nan 0.000 0.512 49 D N 0.503 121.007 120.400 0.173 0.000 3.177 49 D HA -0.294 4.318 4.640 -0.046 0.000 0.179 49 D C 0.856 177.252 176.300 0.161 0.000 1.613 49 D CA 1.621 55.742 54.000 0.202 0.000 2.105 49 D CB -0.980 39.980 40.800 0.266 0.000 1.351 49 D HN 0.738 nan 8.370 nan 0.000 0.417 50 N N 1.787 120.524 118.700 0.060 0.000 2.717 50 N HA -0.210 4.502 4.740 -0.046 0.000 0.228 50 N C 1.299 176.500 175.510 -0.515 0.000 1.517 50 N CA 1.185 53.959 53.050 -0.459 0.000 1.004 50 N CB -0.491 37.738 38.487 -0.431 0.000 1.311 50 N HN 0.593 nan 8.380 nan 0.000 0.555 51 A N 1.707 124.432 122.820 -0.159 0.000 1.908 51 A HA -0.180 4.113 4.320 -0.046 0.000 0.218 51 A C 2.038 179.495 177.584 -0.210 0.000 1.181 51 A CA 1.444 53.407 52.037 -0.124 0.000 0.627 51 A CB -1.137 17.822 19.000 -0.068 0.000 0.818 51 A HN 0.749 nan 8.150 nan 0.000 0.445 52 W N -0.511 120.714 121.300 -0.126 0.000 2.363 52 W HA -0.118 4.513 4.660 -0.048 0.000 0.296 52 W C 1.489 177.927 176.519 -0.136 0.000 1.212 52 W CA 1.230 58.499 57.345 -0.126 0.000 1.260 52 W CB -1.269 28.128 29.460 -0.105 0.000 1.131 52 W HN 0.304 nan 8.180 nan 0.000 0.530 53 L N 2.540 122.958 121.223 -1.341 0.000 2.109 53 L HA -0.071 4.241 4.340 -0.046 0.000 0.207 53 L C 2.174 178.658 176.870 -0.644 0.000 1.086 53 L CA 1.922 56.020 54.840 -1.237 0.000 0.760 53 L CB -1.196 39.859 42.059 -1.673 0.000 0.910 53 L HN -0.190 nan 8.230 nan 0.000 0.437 54 N N 0.253 118.656 118.700 -0.495 0.000 2.120 54 N HA -0.135 4.578 4.740 -0.046 0.000 0.188 54 N C 1.825 177.234 175.510 -0.168 0.000 1.024 54 N CA 1.560 54.450 53.050 -0.267 0.000 0.852 54 N CB -0.353 38.023 38.487 -0.185 0.000 1.003 54 N HN 0.518 nan 8.380 nan 0.000 0.424 55 A N 1.011 123.751 122.820 -0.133 0.000 1.898 55 A HA -0.039 4.254 4.320 -0.046 0.000 0.216 55 A C 2.337 179.917 177.584 -0.007 0.000 1.181 55 A CA 0.815 52.855 52.037 0.004 0.000 0.620 55 A CB -0.615 18.412 19.000 0.044 0.000 0.819 55 A HN 0.221 nan 8.150 nan 0.000 0.442 56 I N -0.296 120.199 120.570 -0.124 0.000 2.163 56 I HA -0.294 3.849 4.170 -0.046 0.000 0.243 56 I C 2.418 178.323 176.117 -0.353 0.000 1.085 56 I CA 1.292 62.460 61.300 -0.221 0.000 1.347 56 I CB -0.438 37.325 38.000 -0.395 0.000 1.044 56 I HN 0.289 nan 8.210 nan 0.000 0.408 57 L N -0.025 120.974 121.223 -0.374 0.000 2.042 57 L HA -0.248 4.064 4.340 -0.046 0.000 0.210 57 L C 2.838 179.571 176.870 -0.229 0.000 1.076 57 L CA 1.285 55.955 54.840 -0.284 0.000 0.749 57 L CB -0.629 41.352 42.059 -0.130 0.000 0.893 57 L HN 0.336 nan 8.230 nan 0.000 0.432 58 Q N -0.465 119.228 119.800 -0.177 0.000 2.016 58 Q HA -0.210 4.103 4.340 -0.046 0.000 0.200 58 Q C 2.277 177.989 176.000 -0.480 0.000 0.978 58 Q CA 1.410 57.016 55.803 -0.328 0.000 0.833 58 Q CB -0.664 27.800 28.738 -0.455 0.000 0.895 58 Q HN 0.352 nan 8.270 nan 0.000 0.427 59 L N 0.250 121.329 121.223 -0.241 0.000 2.013 59 L HA -0.175 4.137 4.340 -0.046 0.000 0.212 59 L C 2.139 179.194 176.870 0.308 0.000 1.073 59 L CA 1.726 56.679 54.840 0.189 0.000 0.753 59 L CB -0.777 41.539 42.059 0.429 0.000 0.890 59 L HN 0.016 nan 8.230 nan 0.000 0.432 60 F N 0.009 119.945 119.950 -0.025 0.000 2.126 60 F HA -0.178 4.323 4.527 -0.045 0.000 0.299 60 F C 2.774 178.525 175.800 -0.081 0.000 1.096 60 F CA 1.648 59.642 58.000 -0.010 0.000 1.255 60 F CB -0.856 38.154 39.000 0.017 0.000 0.997 60 F HN 0.162 nan 8.300 nan 0.000 0.479 61 R N -0.637 119.828 120.500 -0.059 0.000 2.115 61 R HA -0.215 4.097 4.340 -0.046 0.000 0.230 61 R C 2.134 178.347 176.300 -0.145 0.000 1.111 61 R CA 1.350 57.272 56.100 -0.296 0.000 0.976 61 R CB -1.255 28.581 30.300 -0.772 0.000 0.870 61 R HN 0.348 nan 8.270 nan 0.000 0.445 62 Y N 0.120 120.385 120.300 -0.058 0.000 2.200 62 Y HA -0.130 4.392 4.550 -0.047 0.000 0.290 62 Y C 1.848 177.823 175.900 0.125 0.000 1.137 62 Y CA 1.851 60.041 58.100 0.149 0.000 1.163 62 Y CB 0.062 38.730 38.460 0.346 0.000 0.988 62 Y HN 0.023 nan 8.280 nan 0.000 0.518 63 V N -2.588 117.502 119.914 0.293 0.000 3.235 63 V HA 0.105 4.198 4.120 -0.046 0.000 0.259 63 V C 0.317 176.440 176.094 0.048 0.000 1.133 63 V CA 1.015 63.421 62.300 0.177 0.000 1.128 63 V CB -0.426 31.478 31.823 0.135 0.000 0.757 63 V HN 0.431 nan 8.190 nan 0.000 0.469 64 E N 0.142 120.347 120.200 0.008 0.000 2.262 64 E HA -0.152 4.170 4.350 -0.046 0.000 0.255 64 E C -0.236 176.372 176.600 0.013 0.000 1.132 64 E CA 0.670 57.059 56.400 -0.019 0.000 0.743 64 E CB -1.200 28.488 29.700 -0.021 0.000 1.254 64 E HN 0.765 nan 8.360 nan 0.000 0.409 65 E N 0.894 121.105 120.200 0.018 0.000 2.121 65 E HA 0.280 4.603 4.350 -0.046 0.000 0.255 65 E C -1.974 174.720 176.600 0.156 0.000 0.906 65 E CA -2.429 53.988 56.400 0.027 0.000 0.745 65 E CB 0.941 30.484 29.700 -0.261 0.000 1.155 65 E HN -0.059 nan 8.360 nan 0.000 0.424 66 P HA -0.112 nan 4.420 nan 0.000 0.221 66 P C 0.917 178.306 177.300 0.149 0.000 1.145 66 P CA 0.492 63.653 63.100 0.102 0.000 0.795 66 P CB 0.003 31.719 31.700 0.027 0.000 0.775 67 F N -0.178 119.795 119.950 0.038 0.000 2.063 67 F HA -0.239 4.260 4.527 -0.047 0.000 0.297 67 F C 1.383 177.091 175.800 -0.152 0.000 1.099 67 F CA 1.822 59.768 58.000 -0.090 0.000 1.220 67 F CB -0.659 38.223 39.000 -0.196 0.000 0.972 67 F HN -0.159 nan 8.300 nan 0.000 0.487 68 F N -0.300 119.864 119.950 0.357 0.000 2.750 68 F HA 0.163 4.673 4.527 -0.029 0.000 0.297 68 F C 1.481 177.150 175.800 -0.218 0.000 1.138 68 F CA -0.301 57.643 58.000 -0.093 0.000 1.346 68 F CB -0.662 38.242 39.000 -0.160 0.000 0.965 68 F HN -0.089 nan 8.300 nan 0.000 0.514 69 D N 0.503 120.979 120.400 0.127 0.000 2.219 69 D HA -0.191 4.421 4.640 -0.046 0.000 0.205 69 D C 2.227 178.622 176.300 0.159 0.000 0.970 69 D CA 1.186 55.279 54.000 0.157 0.000 0.851 69 D CB -0.099 40.796 40.800 0.159 0.000 0.943 69 D HN 0.467 nan 8.370 nan 0.000 0.488 70 W N -0.048 121.337 121.300 0.142 0.000 2.392 70 W HA -0.060 4.565 4.660 -0.057 0.000 0.279 70 W C 1.111 177.699 176.519 0.115 0.000 1.225 70 W CA 0.367 57.770 57.345 0.097 0.000 1.233 70 W CB -0.970 28.522 29.460 0.054 0.000 1.122 70 W HN -0.137 nan 8.180 nan 0.000 0.561 71 V N 0.374 119.985 119.914 -0.506 0.000 2.426 71 V HA -0.226 3.867 4.120 -0.046 0.000 0.242 71 V C 2.245 178.249 176.094 -0.150 0.000 1.036 71 V CA 1.587 63.586 62.300 -0.502 0.000 1.044 71 V CB -1.237 30.084 31.823 -0.837 0.000 0.688 71 V HN 0.025 nan 8.190 nan 0.000 0.462 72 Y N 1.597 121.794 120.300 -0.172 0.000 2.060 72 Y HA -0.177 4.346 4.550 -0.044 0.000 0.276 72 Y C 2.460 178.372 175.900 0.020 0.000 1.127 72 Y CA 2.024 60.100 58.100 -0.040 0.000 1.104 72 Y CB -0.339 38.137 38.460 0.027 0.000 0.983 72 Y HN 0.155 nan 8.280 nan 0.000 0.483 73 S N 0.157 115.972 115.700 0.191 0.000 2.954 73 S HA 0.019 4.462 4.470 -0.046 0.000 0.234 73 S C 0.278 174.839 174.600 -0.065 0.000 0.978 73 S CA 0.371 58.599 58.200 0.047 0.000 1.045 73 S CB -0.869 62.445 63.200 0.189 0.000 0.807 73 S HN 0.345 nan 8.310 nan 0.000 0.508 74 S N 1.804 117.455 115.700 -0.082 0.000 2.608 74 S HA 0.464 4.907 4.470 -0.046 0.000 0.291 74 S C -1.508 173.021 174.600 -0.118 0.000 1.146 74 S CA -1.537 56.631 58.200 -0.054 0.000 1.043 74 S CB 1.213 64.427 63.200 0.024 0.000 1.037 74 S HN 0.132 nan 8.310 nan 0.000 0.520 75 P HA 0.209 nan 4.420 nan 0.000 0.235 75 P C -0.088 177.177 177.300 -0.058 0.000 1.177 75 P CA 0.331 63.375 63.100 -0.094 0.000 0.785 75 P CB 0.243 31.900 31.700 -0.072 0.000 0.885 76 E N 0.934 121.118 120.200 -0.027 0.000 2.283 76 E HA 0.161 4.484 4.350 -0.046 0.000 0.267 76 E C -0.357 176.240 176.600 -0.004 0.000 1.045 76 E CA -0.600 55.798 56.400 -0.003 0.000 0.884 76 E CB 0.968 30.683 29.700 0.025 0.000 1.106 76 E HN 0.063 nan 8.360 nan 0.000 0.408 77 N N 2.546 121.251 118.700 0.008 0.000 2.482 77 N HA 0.089 4.802 4.740 -0.046 0.000 0.242 77 N C 0.377 175.908 175.510 0.034 0.000 1.100 77 N CA -0.110 52.946 53.050 0.009 0.000 0.946 77 N CB 0.146 38.647 38.487 0.022 0.000 1.227 77 N HN 0.248 nan 8.380 nan 0.000 0.508 78 L N 2.422 123.659 121.223 0.024 0.000 2.628 78 L HA 0.074 4.386 4.340 -0.046 0.000 0.229 78 L C 1.934 178.807 176.870 0.006 0.000 1.137 78 L CA -0.004 54.876 54.840 0.066 0.000 0.909 78 L CB -0.133 42.015 42.059 0.147 0.000 1.137 78 L HN 0.533 nan 8.230 nan 0.000 0.470 79 T N 1.019 115.545 114.554 -0.047 0.000 2.653 79 T HA -0.280 4.042 4.350 -0.046 0.000 0.267 79 T C 1.877 176.498 174.700 -0.131 0.000 1.037 79 T CA 1.763 63.794 62.100 -0.113 0.000 1.159 79 T CB -0.250 68.588 68.868 -0.049 0.000 0.859 79 T HN 0.308 nan 8.240 nan 0.000 0.449 80 L N 0.707 121.866 121.223 -0.107 0.000 2.201 80 L HA -0.073 4.240 4.340 -0.046 0.000 0.212 80 L C 2.823 179.713 176.870 0.033 0.000 1.105 80 L CA 0.974 55.752 54.840 -0.103 0.000 0.775 80 L CB -0.574 41.427 42.059 -0.098 0.000 0.913 80 L HN 0.335 nan 8.230 nan 0.000 0.440 81 E N 0.781 121.037 120.200 0.094 0.000 2.015 81 E HA -0.200 4.122 4.350 -0.046 0.000 0.191 81 E C 2.334 179.094 176.600 0.267 0.000 0.991 81 E CA 1.347 57.878 56.400 0.218 0.000 0.802 81 E CB -0.441 29.463 29.700 0.341 0.000 0.759 81 E HN 0.408 nan 8.360 nan 0.000 0.447 82 A N 1.782 124.691 122.820 0.148 0.000 1.958 82 A HA -0.213 4.080 4.320 -0.046 0.000 0.221 82 A C 2.366 179.939 177.584 -0.018 0.000 1.178 82 A CA 1.629 53.651 52.037 -0.024 0.000 0.642 82 A CB -0.875 17.899 19.000 -0.377 0.000 0.816 82 A HN 0.217 nan 8.150 nan 0.000 0.453 83 I N -1.116 119.429 120.570 -0.041 0.000 2.353 83 I HA -0.207 3.936 4.170 -0.046 0.000 0.248 83 I C 2.529 178.680 176.117 0.056 0.000 1.119 83 I CA 1.604 62.892 61.300 -0.020 0.000 1.417 83 I CB -0.250 37.679 38.000 -0.118 0.000 1.078 83 I HN 0.390 nan 8.210 nan 0.000 0.421 84 K N 0.958 121.431 120.400 0.121 0.000 2.026 84 K HA -0.269 4.024 4.320 -0.046 0.000 0.208 84 K C 2.197 178.909 176.600 0.186 0.000 1.048 84 K CA 1.659 58.044 56.287 0.163 0.000 0.929 84 K CB -0.078 32.524 32.500 0.170 0.000 0.713 84 K HN 0.250 nan 8.250 nan 0.000 0.439 85 Q N 0.789 120.743 119.800 0.256 0.000 2.002 85 Q HA -0.187 4.125 4.340 -0.046 0.000 0.204 85 Q C 2.219 178.389 176.000 0.284 0.000 0.988 85 Q CA 1.849 57.837 55.803 0.309 0.000 0.843 85 Q CB -0.181 28.856 28.738 0.500 0.000 0.908 85 Q HN 0.359 nan 8.270 nan 0.000 0.420 86 L N 0.505 121.908 121.223 0.299 0.000 2.021 86 L HA -0.282 4.030 4.340 -0.046 0.000 0.215 86 L C 2.508 179.473 176.870 0.160 0.000 1.074 86 L CA 1.851 56.837 54.840 0.243 0.000 0.760 86 L CB -0.552 41.624 42.059 0.194 0.000 0.889 86 L HN 0.417 nan 8.230 nan 0.000 0.433 87 E N -0.142 120.132 120.200 0.125 0.000 2.051 87 E HA -0.235 4.088 4.350 -0.046 0.000 0.192 87 E C 1.697 178.361 176.600 0.106 0.000 0.991 87 E CA 1.506 57.960 56.400 0.090 0.000 0.799 87 E CB -0.112 29.639 29.700 0.085 0.000 0.748 87 E HN 0.490 nan 8.360 nan 0.000 0.449 88 D N 0.201 120.677 120.400 0.127 0.000 2.309 88 D HA -0.098 4.514 4.640 -0.046 0.000 0.212 88 D C 1.669 178.040 176.300 0.119 0.000 0.968 88 D CA 0.757 54.828 54.000 0.118 0.000 0.882 88 D CB 0.101 40.976 40.800 0.125 0.000 0.918 88 D HN 0.150 nan 8.370 nan 0.000 0.503 89 L N -0.542 120.764 121.223 0.137 0.000 2.425 89 L HA 0.065 4.377 4.340 -0.046 0.000 0.215 89 L C 2.243 179.185 176.870 0.120 0.000 1.065 89 L CA 1.033 55.952 54.840 0.133 0.000 0.842 89 L CB -0.073 42.074 42.059 0.147 0.000 1.033 89 L HN 0.112 nan 8.230 nan 0.000 0.474 90 T N -4.564 110.055 114.554 0.108 0.000 3.042 90 T HA 0.223 4.545 4.350 -0.046 0.000 0.245 90 T C 1.504 176.246 174.700 0.070 0.000 1.029 90 T CA 0.760 62.916 62.100 0.092 0.000 1.120 90 T CB 0.701 69.618 68.868 0.081 0.000 0.917 90 T HN 0.323 nan 8.240 nan 0.000 0.467 91 G N 1.331 110.169 108.800 0.064 0.000 2.176 91 G HA2 -0.144 3.789 3.960 -0.046 0.000 0.232 91 G HA3 -0.144 3.789 3.960 -0.046 0.000 0.232 91 G C -0.098 174.822 174.900 0.034 0.000 0.986 91 G CA 0.025 45.155 45.100 0.050 0.000 0.643 91 G HN 0.640 nan 8.290 nan 0.000 0.522 92 L N 0.441 121.677 121.223 0.021 0.000 2.421 92 L HA 0.563 4.876 4.340 -0.046 0.000 0.263 92 L C 0.866 177.725 176.870 -0.018 0.000 1.122 92 L CA -0.653 54.179 54.840 -0.014 0.000 0.804 92 L CB 1.088 43.117 42.059 -0.050 0.000 1.150 92 L HN 0.226 nan 8.230 nan 0.000 0.457 93 E N 2.402 122.582 120.200 -0.034 0.000 2.042 93 E HA 0.210 4.532 4.350 -0.046 0.000 0.260 93 E C -0.423 176.123 176.600 -0.090 0.000 0.975 93 E CA -0.339 56.059 56.400 -0.004 0.000 0.799 93 E CB 0.388 30.109 29.700 0.034 0.000 1.131 93 E HN 0.547 nan 8.360 nan 0.000 0.423 94 L N 4.033 125.156 121.223 -0.167 0.000 2.888 94 L HA 0.193 4.505 4.340 -0.046 0.000 0.237 94 L C 0.757 177.503 176.870 -0.207 0.000 1.288 94 L CA -0.174 54.483 54.840 -0.304 0.000 1.110 94 L CB -0.572 41.284 42.059 -0.337 0.000 1.441 94 L HN 0.569 nan 8.230 nan 0.000 0.474 95 H N -0.221 118.868 119.070 0.031 0.000 2.465 95 H HA 0.064 4.593 4.556 -0.045 0.000 0.289 95 H C 1.018 176.413 175.328 0.112 0.000 1.022 95 H CA 0.787 56.888 56.048 0.088 0.000 1.340 95 H CB 0.594 30.391 29.762 0.057 0.000 1.437 95 H HN 0.334 nan 8.280 nan 0.000 0.539 96 E N 0.466 120.753 120.200 0.144 0.000 2.499 96 E HA 0.305 4.628 4.350 -0.046 0.000 0.207 96 E C -0.115 176.525 176.600 0.068 0.000 1.034 96 E CA -0.050 56.421 56.400 0.120 0.000 1.098 96 E CB 0.800 30.549 29.700 0.082 0.000 1.148 96 E HN 0.501 nan 8.360 nan 0.000 0.447 97 G N -0.438 108.396 108.800 0.058 0.000 2.462 97 G HA2 0.223 4.155 3.960 -0.046 0.000 0.685 97 G HA3 0.223 4.155 3.960 -0.046 0.000 0.685 97 G C -0.284 174.231 174.900 -0.641 0.000 1.295 97 G CA -0.797 44.245 45.100 -0.095 0.000 0.941 97 G HN 0.455 nan 8.290 nan 0.000 0.554 98 G N -0.908 107.306 108.800 -0.978 0.000 2.466 98 G HA2 0.824 4.756 3.960 -0.046 0.000 0.291 98 G HA3 0.824 4.756 3.960 -0.046 0.000 0.291 98 G C -3.276 171.268 174.900 -0.594 0.000 1.460 98 G CA 0.172 44.702 45.100 -0.951 0.000 0.791 98 G HN 0.962 nan 8.290 nan 0.000 0.505 99 P HA 0.255 nan 4.420 nan 0.000 0.277 99 P C -1.926 175.322 177.300 -0.085 0.000 1.354 99 P CA -1.272 61.728 63.100 -0.167 0.000 0.891 99 P CB 1.936 33.559 31.700 -0.130 0.000 1.058 100 P HA -0.151 nan 4.420 nan 0.000 0.220 100 P C 1.244 178.596 177.300 0.087 0.000 1.148 100 P CA 1.121 64.298 63.100 0.129 0.000 0.803 100 P CB 0.060 31.851 31.700 0.152 0.000 0.782 101 A N -0.348 122.493 122.820 0.035 0.000 1.930 101 A HA -0.070 4.222 4.320 -0.046 0.000 0.215 101 A C 2.191 179.820 177.584 0.074 0.000 1.176 101 A CA 0.893 52.949 52.037 0.032 0.000 0.632 101 A CB -1.442 17.539 19.000 -0.031 0.000 0.819 101 A HN 0.146 nan 8.150 nan 0.000 0.445 102 L N -0.288 120.962 121.223 0.044 0.000 2.093 102 L HA -0.054 4.258 4.340 -0.046 0.000 0.208 102 L C 2.382 179.333 176.870 0.134 0.000 1.085 102 L CA 1.499 56.384 54.840 0.075 0.000 0.755 102 L CB -0.355 41.706 42.059 0.002 0.000 0.904 102 L HN 0.154 nan 8.230 nan 0.000 0.435 103 V N -0.367 119.605 119.914 0.096 0.000 2.427 103 V HA -0.287 3.805 4.120 -0.046 0.000 0.248 103 V C 2.418 178.614 176.094 0.169 0.000 1.051 103 V CA 1.952 64.322 62.300 0.117 0.000 1.048 103 V CB -0.382 31.518 31.823 0.129 0.000 0.666 103 V HN 0.381 nan 8.190 nan 0.000 0.456 104 I N -0.957 119.734 120.570 0.201 0.000 2.394 104 I HA -0.260 3.883 4.170 -0.046 0.000 0.251 104 I C 2.241 178.492 176.117 0.224 0.000 1.136 104 I CA 1.583 63.028 61.300 0.241 0.000 1.425 104 I CB -0.321 37.837 38.000 0.264 0.000 1.079 104 I HN 0.528 nan 8.210 nan 0.000 0.425 105 W N 1.923 123.250 121.300 0.044 0.000 2.937 105 W HA -0.015 4.622 4.660 -0.039 0.000 0.245 105 W C 1.357 177.907 176.519 0.053 0.000 1.306 105 W CA 0.601 57.963 57.345 0.028 0.000 1.470 105 W CB -0.038 29.423 29.460 0.003 0.000 1.132 105 W HN 0.203 nan 8.180 nan 0.000 0.675 106 N N 0.977 119.765 118.700 0.147 0.000 2.203 106 N HA 0.047 4.759 4.740 -0.046 0.000 0.207 106 N C 1.093 176.684 175.510 0.135 0.000 1.130 106 N CA 0.637 53.752 53.050 0.108 0.000 0.861 106 N CB 0.444 39.010 38.487 0.131 0.000 1.005 106 N HN 0.349 nan 8.380 nan 0.000 0.507 107 I N -3.573 117.033 120.570 0.059 0.000 4.310 107 I HA 0.244 4.387 4.170 -0.046 0.000 0.328 107 I C 1.033 177.050 176.117 -0.166 0.000 1.406 107 I CA -0.335 60.903 61.300 -0.104 0.000 1.174 107 I CB 0.358 38.272 38.000 -0.144 0.000 1.279 107 I HN -0.334 nan 8.210 nan 0.000 0.471 108 K N 2.442 122.808 120.400 -0.056 0.000 2.030 108 K HA -0.279 4.013 4.320 -0.046 0.000 0.222 108 K C 2.067 178.605 176.600 -0.104 0.000 1.056 108 K CA 2.750 58.965 56.287 -0.120 0.000 0.957 108 K CB -0.956 31.388 32.500 -0.261 0.000 0.727 108 K HN 0.641 nan 8.250 nan 0.000 0.452 109 H N 0.569 119.535 119.070 -0.172 0.000 2.539 109 H HA -0.110 4.421 4.556 -0.042 0.000 0.292 109 H C 1.483 176.780 175.328 -0.053 0.000 1.069 109 H CA 1.272 57.252 56.048 -0.112 0.000 1.244 109 H CB -0.449 29.251 29.762 -0.104 0.000 1.365 109 H HN 0.263 nan 8.280 nan 0.000 0.575 110 L N 0.213 121.165 121.223 -0.451 0.000 2.515 110 L HA 0.236 4.548 4.340 -0.046 0.000 0.223 110 L C 0.891 177.727 176.870 -0.057 0.000 1.079 110 L CA -0.064 54.623 54.840 -0.255 0.000 0.857 110 L CB 0.239 42.078 42.059 -0.367 0.000 1.050 110 L HN 0.035 nan 8.230 nan 0.000 0.476 111 L N -0.565 120.572 121.223 -0.144 0.000 2.418 111 L HA 0.082 4.395 4.340 -0.046 0.000 0.265 111 L C 1.435 178.299 176.870 -0.010 0.000 1.143 111 L CA -0.212 54.583 54.840 -0.075 0.000 0.809 111 L CB 0.824 42.753 42.059 -0.217 0.000 1.124 111 L HN 0.035 nan 8.230 nan 0.000 0.456 112 H N 0.007 119.042 119.070 -0.058 0.000 2.482 112 H HA 0.033 4.577 4.556 -0.020 0.000 0.286 112 H C 0.347 175.629 175.328 -0.076 0.000 1.017 112 H CA 0.436 56.455 56.048 -0.049 0.000 1.322 112 H CB 0.302 30.046 29.762 -0.031 0.000 1.426 112 H HN 0.587 nan 8.280 nan 0.000 0.546 113 T N 0.560 114.957 114.554 -0.262 0.000 2.907 113 T HA 0.343 4.666 4.350 -0.046 0.000 0.298 113 T C 0.629 175.185 174.700 -0.241 0.000 1.017 113 T CA 0.058 61.975 62.100 -0.305 0.000 1.118 113 T CB 1.199 69.913 68.868 -0.256 0.000 0.948 113 T HN 0.545 nan 8.240 nan 0.000 0.531 114 G N 2.695 111.372 108.800 -0.207 0.000 2.360 114 G HA2 0.461 4.393 3.960 -0.046 0.000 0.279 114 G HA3 0.461 4.393 3.960 -0.046 0.000 0.279 114 G C -0.284 174.544 174.900 -0.120 0.000 1.189 114 G CA -0.531 44.480 45.100 -0.147 0.000 0.941 114 G HN 0.615 nan 8.290 nan 0.000 0.445 115 I N 3.030 123.537 120.570 -0.105 0.000 2.330 115 I HA 0.490 4.632 4.170 -0.046 0.000 0.289 115 I C 0.798 176.929 176.117 0.023 0.000 1.001 115 I CA -0.389 60.879 61.300 -0.053 0.000 1.193 115 I CB 0.679 38.648 38.000 -0.053 0.000 1.345 115 I HN 0.522 nan 8.210 nan 0.000 0.461 116 G N 4.547 113.384 108.800 0.061 0.000 3.222 116 G HA2 0.751 4.684 3.960 -0.046 0.000 0.263 116 G HA3 0.751 4.684 3.960 -0.046 0.000 0.263 116 G C -0.555 174.423 174.900 0.131 0.000 1.312 116 G CA -0.258 44.929 45.100 0.144 0.000 0.934 116 G HN 0.532 nan 8.290 nan 0.000 0.577 117 T N -3.671 110.929 114.554 0.077 0.000 2.927 117 T HA 0.611 4.934 4.350 -0.046 0.000 0.286 117 T C 1.605 176.310 174.700 0.009 0.000 1.040 117 T CA 0.647 62.740 62.100 -0.012 0.000 1.010 117 T CB 1.434 70.278 68.868 -0.041 0.000 1.177 117 T HN 1.163 nan 8.240 nan 0.000 0.546 118 A N 0.870 123.726 122.820 0.060 0.000 1.883 118 A HA 0.009 4.302 4.320 -0.046 0.000 0.217 118 A C 2.485 180.144 177.584 0.124 0.000 1.186 118 A CA 2.142 54.290 52.037 0.185 0.000 0.624 118 A CB -1.455 17.676 19.000 0.218 0.000 0.822 118 A HN 0.790 nan 8.150 nan 0.000 0.444 119 S N -1.075 114.668 115.700 0.072 0.000 2.436 119 S HA 0.068 4.511 4.470 -0.046 0.000 0.228 119 S C 1.040 175.674 174.600 0.056 0.000 1.014 119 S CA 0.388 58.623 58.200 0.058 0.000 0.950 119 S CB -0.003 63.219 63.200 0.037 0.000 0.784 119 S HN 0.517 nan 8.310 nan 0.000 0.504 120 R N 1.432 121.965 120.500 0.055 0.000 2.724 120 R HA 0.292 4.605 4.340 -0.046 0.000 0.284 120 R C -3.013 173.318 176.300 0.052 0.000 1.481 120 R CA -1.861 54.274 56.100 0.058 0.000 1.652 120 R CB 1.000 31.345 30.300 0.074 0.000 1.175 120 R HN 0.172 nan 8.270 nan 0.000 0.613 121 P HA -0.015 nan 4.420 nan 0.000 0.270 121 P C -0.254 177.049 177.300 0.006 0.000 1.221 121 P CA 0.202 63.319 63.100 0.029 0.000 0.788 121 P CB 0.862 32.600 31.700 0.064 0.000 0.904 122 S N -0.893 114.791 115.700 -0.026 0.000 2.656 122 S HA 0.086 4.529 4.470 -0.046 0.000 0.265 122 S C 0.856 175.419 174.600 -0.061 0.000 1.110 122 S CA -0.458 57.721 58.200 -0.036 0.000 0.821 122 S CB 0.153 63.327 63.200 -0.044 0.000 1.099 122 S HN 0.494 nan 8.310 nan 0.000 0.471 123 E N 0.276 120.442 120.200 -0.056 0.000 2.136 123 E HA -0.146 4.177 4.350 -0.046 0.000 0.202 123 E C 0.094 176.636 176.600 -0.096 0.000 1.019 123 E CA 1.968 58.338 56.400 -0.050 0.000 0.819 123 E CB 0.051 29.721 29.700 -0.050 0.000 0.739 123 E HN 0.357 nan 8.360 nan 0.000 0.458 124 V N -0.175 119.656 119.914 -0.139 0.000 2.680 124 V HA 0.350 4.443 4.120 -0.046 0.000 0.309 124 V C -0.665 175.257 176.094 -0.286 0.000 1.052 124 V CA -0.907 61.269 62.300 -0.207 0.000 0.908 124 V CB 1.822 33.560 31.823 -0.141 0.000 1.001 124 V HN 0.262 nan 8.190 nan 0.000 0.431 125 C N 3.482 122.449 119.300 -0.554 0.000 2.797 125 C HA 0.769 5.201 4.460 -0.046 0.000 0.306 125 C C -0.069 174.580 174.990 -0.568 0.000 1.207 125 C CA -0.899 57.749 59.018 -0.615 0.000 1.507 125 C CB 1.610 28.782 27.740 -0.945 0.000 2.028 125 C HN 0.772 nan 8.230 nan 0.000 0.475 126 V N 1.275 121.032 119.914 -0.262 0.000 2.713 126 V HA 0.802 4.895 4.120 -0.046 0.000 0.307 126 V C 0.468 176.509 176.094 -0.089 0.000 1.052 126 V CA -0.627 61.573 62.300 -0.167 0.000 0.967 126 V CB 0.927 32.659 31.823 -0.152 0.000 1.019 126 V HN 0.911 nan 8.190 nan 0.000 0.459 127 V N 0.368 120.274 119.914 -0.015 0.000 3.432 127 V HA 0.438 4.530 4.120 -0.046 0.000 0.304 127 V C 0.502 176.577 176.094 -0.032 0.000 1.107 127 V CA 0.713 63.045 62.300 0.053 0.000 1.153 127 V CB 0.747 32.582 31.823 0.020 0.000 1.072 127 V HN 1.281 nan 8.190 nan 0.000 0.485 128 D N -1.501 118.894 120.400 -0.008 0.000 2.936 128 D HA 0.245 4.857 4.640 -0.046 0.000 0.297 128 D C 0.785 177.068 176.300 -0.028 0.000 1.677 128 D CA 0.449 54.419 54.000 -0.050 0.000 0.821 128 D CB 0.072 40.837 40.800 -0.058 0.000 1.358 128 D HN 1.792 nan 8.370 nan 0.000 0.448 129 G N -0.047 108.744 108.800 -0.015 0.000 2.213 129 G HA2 -0.255 3.677 3.960 -0.046 0.000 0.236 129 G HA3 -0.255 3.677 3.960 -0.046 0.000 0.236 129 G C 0.471 175.372 174.900 0.000 0.000 0.991 129 G CA 0.260 45.353 45.100 -0.012 0.000 0.629 129 G HN 0.490 nan 8.290 nan 0.000 0.517 130 T N 2.395 116.958 114.554 0.015 0.000 2.918 130 T HA 0.414 4.737 4.350 -0.046 0.000 0.302 130 T C 0.034 174.740 174.700 0.011 0.000 1.045 130 T CA -0.055 62.057 62.100 0.020 0.000 1.114 130 T CB 1.002 69.896 68.868 0.044 0.000 0.965 130 T HN 0.242 nan 8.240 nan 0.000 0.540 131 D N 3.207 123.607 120.400 0.000 0.000 2.383 131 D HA 0.156 4.769 4.640 -0.046 0.000 0.252 131 D C -0.073 176.214 176.300 -0.022 0.000 1.166 131 D CA 0.058 54.051 54.000 -0.012 0.000 0.879 131 D CB 0.649 41.438 40.800 -0.017 0.000 1.164 131 D HN 0.181 nan 8.370 nan 0.000 0.462 132 M N 1.607 121.191 119.600 -0.027 0.000 2.528 132 M HA 0.339 4.791 4.480 -0.046 0.000 0.321 132 M C -0.381 175.866 176.300 -0.088 0.000 1.153 132 M CA -0.694 54.575 55.300 -0.053 0.000 0.951 132 M CB 1.598 34.197 32.600 -0.002 0.000 1.705 132 M HN 0.320 nan 8.290 nan 0.000 0.451 133 C N 1.866 121.051 119.300 -0.192 0.000 2.561 133 C HA 0.463 4.895 4.460 -0.046 0.000 0.319 133 C C 2.112 176.792 174.990 -0.516 0.000 1.198 133 C CA -0.747 58.122 59.018 -0.248 0.000 1.665 133 C CB 1.518 29.150 27.740 -0.181 0.000 2.258 133 C HN 0.977 nan 8.230 nan 0.000 0.493 134 L N 1.762 122.717 121.223 -0.447 0.000 2.357 134 L HA -0.208 4.105 4.340 -0.046 0.000 0.220 134 L C 2.298 178.922 176.870 -0.411 0.000 1.123 134 L CA 1.732 56.241 54.840 -0.552 0.000 0.782 134 L CB -0.363 41.522 42.059 -0.290 0.000 0.910 134 L HN 0.943 nan 8.230 nan 0.000 0.442 135 A N -1.402 121.248 122.820 -0.282 0.000 2.251 135 A HA -0.058 4.234 4.320 -0.046 0.000 0.209 135 A C 1.505 179.059 177.584 -0.049 0.000 1.187 135 A CA 0.551 52.530 52.037 -0.096 0.000 0.823 135 A CB -0.133 18.814 19.000 -0.088 0.000 0.846 135 A HN 0.295 nan 8.150 nan 0.000 0.486 136 D N -0.666 119.562 120.400 -0.286 0.000 2.350 136 D HA 0.196 4.808 4.640 -0.046 0.000 0.213 136 D C -0.158 176.211 176.300 0.115 0.000 1.031 136 D CA 0.587 54.539 54.000 -0.079 0.000 0.861 136 D CB 0.190 40.876 40.800 -0.190 0.000 0.926 136 D HN 0.550 nan 8.370 nan 0.000 0.520 137 F N -1.509 118.546 119.950 0.175 0.000 2.668 137 F HA 0.398 4.897 4.527 -0.045 0.000 0.309 137 F C 0.256 176.030 175.800 -0.043 0.000 1.117 137 F CA -1.361 56.607 58.000 -0.053 0.000 0.951 137 F CB 0.502 39.486 39.000 -0.027 0.000 1.323 137 F HN -0.196 nan 8.300 nan 0.000 0.451 138 H N -0.014 118.953 119.070 -0.172 0.000 2.592 138 H HA 0.883 5.411 4.556 -0.047 0.000 0.279 138 H C -0.418 174.790 175.328 -0.199 0.000 1.089 138 H CA -0.155 55.733 56.048 -0.265 0.000 1.150 138 H CB 0.264 29.621 29.762 -0.674 0.000 1.575 138 H HN 0.977 nan 8.280 nan 0.000 0.547 139 A N -0.432 122.338 122.820 -0.083 0.000 2.569 139 A HA 0.693 4.985 4.320 -0.046 0.000 0.292 139 A C -0.427 176.998 177.584 -0.265 0.000 1.032 139 A CA -0.306 51.566 52.037 -0.275 0.000 0.669 139 A CB 0.681 19.219 19.000 -0.770 0.000 1.290 139 A HN 0.964 nan 8.150 nan 0.000 0.422 140 G N -0.677 107.859 108.800 -0.440 0.000 2.315 140 G HA2 0.541 4.474 3.960 -0.046 0.000 0.294 140 G HA3 0.541 4.474 3.960 -0.046 0.000 0.294 140 G C -1.671 172.871 174.900 -0.597 0.000 1.300 140 G CA -0.410 44.366 45.100 -0.539 0.000 0.843 140 G HN 1.029 nan 8.290 nan 0.000 0.527 141 I N 0.471 120.668 120.570 -0.622 0.000 2.359 141 I HA 0.633 4.775 4.170 -0.046 0.000 0.294 141 I C -0.718 175.034 176.117 -0.608 0.000 0.987 141 I CA -0.477 60.623 61.300 -0.334 0.000 1.225 141 I CB 1.264 39.194 38.000 -0.116 0.000 1.366 141 I HN 0.304 nan 8.210 nan 0.000 0.466 142 F N 4.933 124.879 119.950 -0.007 0.000 2.650 142 F HA 0.560 5.060 4.527 -0.045 0.000 0.320 142 F C -0.430 175.413 175.800 0.071 0.000 1.091 142 F CA -0.932 57.099 58.000 0.052 0.000 0.962 142 F CB 1.075 40.182 39.000 0.177 0.000 1.363 142 F HN 0.087 nan 8.300 nan 0.000 0.482 143 L N 1.877 123.295 121.223 0.325 0.000 2.264 143 L HA 0.447 4.759 4.340 -0.046 0.000 0.289 143 L C -0.208 176.848 176.870 0.311 0.000 1.044 143 L CA -0.423 54.550 54.840 0.222 0.000 0.807 143 L CB 1.219 43.369 42.059 0.152 0.000 1.192 143 L HN 0.506 nan 8.230 nan 0.000 0.425 144 K N 3.666 124.220 120.400 0.257 0.000 2.478 144 K HA 0.531 4.824 4.320 -0.046 0.000 0.236 144 K C -0.169 176.555 176.600 0.206 0.000 1.021 144 K CA -0.102 56.354 56.287 0.282 0.000 1.010 144 K CB 1.067 33.571 32.500 0.007 0.000 1.331 144 K HN 0.790 nan 8.250 nan 0.000 0.470 145 G N 2.551 111.459 108.800 0.180 0.000 2.733 145 G HA2 -0.256 3.677 3.960 -0.046 0.000 0.686 145 G HA3 -0.256 3.677 3.960 -0.046 0.000 0.686 145 G C -0.806 174.169 174.900 0.124 0.000 1.373 145 G CA -0.695 44.478 45.100 0.121 0.000 0.838 145 G HN 0.654 nan 8.290 nan 0.000 0.588 146 Q N 0.208 120.062 119.800 0.090 0.000 2.394 146 Q HA 0.472 4.784 4.340 -0.046 0.000 0.248 146 Q C 1.169 177.229 176.000 0.100 0.000 0.992 146 Q CA 0.682 56.535 55.803 0.083 0.000 0.888 146 Q CB 0.129 28.900 28.738 0.055 0.000 1.257 146 Q HN 0.789 nan 8.270 nan 0.000 0.462 147 E N -0.100 120.151 120.200 0.085 0.000 3.370 147 E HA -0.318 4.004 4.350 -0.046 0.000 0.291 147 E C -0.978 175.707 176.600 0.141 0.000 0.916 147 E CA 1.034 57.486 56.400 0.087 0.000 0.981 147 E CB -1.446 28.297 29.700 0.073 0.000 1.498 147 E HN 0.630 nan 8.360 nan 0.000 0.452 148 H N -0.831 118.271 119.070 0.053 0.000 2.771 148 H HA 0.701 5.230 4.556 -0.045 0.000 0.361 148 H C -1.078 174.288 175.328 0.062 0.000 1.108 148 H CA 0.193 56.276 56.048 0.057 0.000 1.201 148 H CB 1.673 31.456 29.762 0.035 0.000 1.681 148 H HN 0.151 nan 8.280 nan 0.000 0.534 149 A N 3.425 125.892 122.820 -0.589 0.000 2.469 149 A HA 0.798 5.090 4.320 -0.046 0.000 0.299 149 A C -1.055 176.311 177.584 -0.362 0.000 1.098 149 A CA -0.058 51.813 52.037 -0.277 0.000 0.737 149 A CB 1.177 20.123 19.000 -0.089 0.000 1.312 149 A HN 1.001 nan 8.150 nan 0.000 0.414 150 V N -1.747 118.114 119.914 -0.089 0.000 3.206 150 V HA 0.869 4.961 4.120 -0.046 0.000 0.305 150 V C -0.799 175.372 176.094 0.128 0.000 1.257 150 V CA -0.875 61.405 62.300 -0.034 0.000 1.057 150 V CB 1.427 33.176 31.823 -0.124 0.000 1.075 150 V HN 1.340 nan 8.190 nan 0.000 0.443 151 F N 1.389 121.339 119.950 0.002 0.000 2.403 151 F HA 0.955 5.455 4.527 -0.045 0.000 0.326 151 F C 0.142 176.027 175.800 0.142 0.000 1.081 151 F CA 0.282 58.338 58.000 0.093 0.000 1.041 151 F CB 1.476 40.489 39.000 0.021 0.000 1.234 151 F HN 1.214 nan 8.300 nan 0.000 0.503 152 A N 2.332 124.753 122.820 -0.666 0.000 2.599 152 A HA 0.802 5.095 4.320 -0.046 0.000 0.290 152 A C -1.323 176.056 177.584 -0.341 0.000 1.101 152 A CA -0.135 51.817 52.037 -0.141 0.000 0.674 152 A CB 0.739 19.900 19.000 0.267 0.000 1.277 152 A HN 1.706 nan 8.150 nan 0.000 0.419 153 C N -1.602 117.740 119.300 0.070 0.000 3.259 153 C HA 0.743 5.175 4.460 -0.046 0.000 0.344 153 C C -1.014 173.728 174.990 -0.413 0.000 1.401 153 C CA -0.670 58.230 59.018 -0.196 0.000 1.219 153 C CB 0.493 28.189 27.740 -0.073 0.000 1.521 153 C HN 1.105 nan 8.230 nan 0.000 0.455 154 V N 2.816 122.377 119.914 -0.588 0.000 2.432 154 V HA 0.615 4.707 4.120 -0.046 0.000 0.271 154 V C 0.952 177.004 176.094 -0.070 0.000 1.046 154 V CA 0.996 62.982 62.300 -0.525 0.000 0.945 154 V CB 0.930 32.513 31.823 -0.400 0.000 0.992 154 V HN 1.215 nan 8.190 nan 0.000 0.471 155 T N 0.653 115.204 114.554 -0.005 0.000 2.926 155 T HA 0.319 4.642 4.350 -0.046 0.000 0.289 155 T C 0.962 175.699 174.700 0.062 0.000 1.054 155 T CA 0.022 62.150 62.100 0.046 0.000 1.015 155 T CB 1.700 70.559 68.868 -0.015 0.000 1.167 155 T HN 0.630 nan 8.240 nan 0.000 0.526 156 S N -0.252 115.473 115.700 0.042 0.000 2.653 156 S HA 0.033 4.475 4.470 -0.046 0.000 0.233 156 S C 0.555 175.210 174.600 0.092 0.000 0.970 156 S CA 0.217 58.449 58.200 0.052 0.000 0.947 156 S CB -1.100 62.115 63.200 0.026 0.000 0.771 156 S HN 0.779 nan 8.310 nan 0.000 0.538 157 N N 0.702 119.499 118.700 0.162 0.000 2.299 157 N HA 0.451 5.163 4.740 -0.046 0.000 0.246 157 N C 0.369 176.071 175.510 0.321 0.000 1.254 157 N CA -0.059 53.148 53.050 0.263 0.000 0.879 157 N CB 1.283 40.004 38.487 0.391 0.000 1.214 157 N HN 0.501 nan 8.380 nan 0.000 0.510 158 G N 1.042 109.981 108.800 0.231 0.000 2.685 158 G HA2 -0.258 3.675 3.960 -0.046 0.000 0.387 158 G HA3 -0.258 3.675 3.960 -0.046 0.000 0.387 158 G C -1.250 173.813 174.900 0.272 0.000 1.324 158 G CA -1.044 44.182 45.100 0.211 0.000 0.878 158 G HN 0.206 nan 8.290 nan 0.000 0.527 159 W N -0.133 121.256 121.300 0.148 0.000 2.308 159 W HA 0.596 5.228 4.660 -0.046 0.000 0.324 159 W C 0.300 176.934 176.519 0.191 0.000 1.387 159 W CA 0.461 57.898 57.345 0.154 0.000 1.250 159 W CB 0.231 29.700 29.460 0.016 0.000 1.257 159 W HN 0.520 nan 8.180 nan 0.000 0.554 160 Y N 1.265 121.745 120.300 0.301 0.000 2.587 160 Y HA 0.719 5.241 4.550 -0.045 0.000 0.337 160 Y C 0.121 176.117 175.900 0.160 0.000 1.065 160 Y CA -1.533 56.697 58.100 0.216 0.000 1.126 160 Y CB 1.870 40.415 38.460 0.142 0.000 1.279 160 Y HN 0.372 nan 8.280 nan 0.000 0.489 161 A N 1.973 124.821 122.820 0.047 0.000 2.374 161 A HA 0.673 4.966 4.320 -0.046 0.000 0.305 161 A C -1.271 176.044 177.584 -0.449 0.000 1.053 161 A CA -0.642 51.278 52.037 -0.194 0.000 0.726 161 A CB 0.480 19.215 19.000 -0.443 0.000 1.229 161 A HN 0.684 nan 8.150 nan 0.000 0.431 162 I N 2.525 122.929 120.570 -0.277 0.000 2.243 162 I HA 0.116 4.259 4.170 -0.046 0.000 0.289 162 I C -0.319 175.599 176.117 -0.332 0.000 1.140 162 I CA -0.268 60.718 61.300 -0.523 0.000 1.289 162 I CB 0.353 38.065 38.000 -0.481 0.000 1.498 162 I HN 0.569 nan 8.210 nan 0.000 0.561 163 D N 5.918 126.105 120.400 -0.355 0.000 2.455 163 D HA -0.001 4.611 4.640 -0.046 0.000 0.234 163 D C 0.724 176.990 176.300 -0.055 0.000 1.224 163 D CA 0.415 54.343 54.000 -0.120 0.000 0.999 163 D CB 0.290 41.086 40.800 -0.006 0.000 1.072 163 D HN 0.440 nan 8.370 nan 0.000 0.514 164 D N 2.898 123.270 120.400 -0.047 0.000 4.590 164 D HA -0.314 4.299 4.640 -0.046 0.000 0.236 164 D C 0.696 176.982 176.300 -0.024 0.000 0.534 164 D CA 1.825 55.809 54.000 -0.026 0.000 1.368 164 D CB -0.513 40.300 40.800 0.022 0.000 0.860 164 D HN 0.641 nan 8.370 nan 0.000 0.382 165 E N 1.256 121.470 120.200 0.023 0.000 2.498 165 E HA 0.104 4.426 4.350 -0.046 0.000 0.203 165 E C -0.397 176.297 176.600 0.156 0.000 1.013 165 E CA 0.077 56.527 56.400 0.084 0.000 0.927 165 E CB 0.615 30.361 29.700 0.077 0.000 1.012 165 E HN 0.358 nan 8.360 nan 0.000 0.482 166 D N 0.618 121.080 120.400 0.104 0.000 2.391 166 D HA 0.243 4.856 4.640 -0.046 0.000 0.245 166 D C -0.702 175.654 176.300 0.094 0.000 1.069 166 D CA -0.395 53.737 54.000 0.221 0.000 0.831 166 D CB 1.406 42.374 40.800 0.281 0.000 1.204 166 D HN -0.145 nan 8.370 nan 0.000 0.503 167 F N 2.091 122.098 119.950 0.094 0.000 2.404 167 F HA 0.420 4.919 4.527 -0.047 0.000 0.339 167 F C 0.062 175.983 175.800 0.201 0.000 1.105 167 F CA -0.555 57.475 58.000 0.050 0.000 1.087 167 F CB 0.777 39.842 39.000 0.109 0.000 1.143 167 F HN 0.256 nan 8.300 nan 0.000 0.491 168 Y N 0.466 121.008 120.300 0.404 0.000 2.687 168 Y HA 0.562 5.086 4.550 -0.044 0.000 0.338 168 Y C -3.554 172.272 175.900 -0.123 0.000 1.189 168 Y CA -3.671 54.538 58.100 0.181 0.000 1.097 168 Y CB 0.361 38.872 38.460 0.085 0.000 1.342 168 Y HN 0.233 nan 8.280 nan 0.000 0.461 169 P HA 0.218 nan 4.420 nan 0.000 0.276 169 P C -1.342 176.086 177.300 0.214 0.000 1.235 169 P CA 0.693 63.513 63.100 -0.466 0.000 0.772 169 P CB 0.421 31.847 31.700 -0.456 0.000 0.871 170 W N 2.256 123.553 121.300 -0.005 0.000 3.419 170 W HA 0.403 5.035 4.660 -0.047 0.000 0.298 170 W C -1.728 174.796 176.519 0.009 0.000 1.260 170 W CA -0.070 57.312 57.345 0.061 0.000 1.199 170 W CB 1.302 30.875 29.460 0.188 0.000 1.349 170 W HN 0.065 nan 8.180 nan 0.000 0.557 171 T N 6.830 121.047 114.554 -0.561 0.000 2.792 171 T HA 0.495 4.817 4.350 -0.046 0.000 0.280 171 T C -2.495 171.290 174.700 -1.525 0.000 0.990 171 T CA -1.042 60.602 62.100 -0.761 0.000 0.960 171 T CB 1.822 70.385 68.868 -0.509 0.000 0.939 171 T HN 0.194 nan 8.240 nan 0.000 0.439 172 P HA 0.308 nan 4.420 nan 0.000 0.278 172 P C -1.004 175.745 177.300 -0.917 0.000 1.266 172 P CA -0.548 61.559 63.100 -1.654 0.000 0.807 172 P CB 0.988 31.533 31.700 -1.926 0.000 1.094 173 D N 0.965 121.039 120.400 -0.544 0.000 2.359 173 D HA 0.173 4.785 4.640 -0.046 0.000 0.230 173 D C -1.592 174.646 176.300 -0.104 0.000 1.118 173 D CA -2.267 51.567 54.000 -0.276 0.000 0.844 173 D CB 0.975 41.684 40.800 -0.152 0.000 1.059 173 D HN 0.007 nan 8.370 nan 0.000 0.493 174 P HA -0.234 nan 4.420 nan 0.000 0.219 174 P C 1.200 178.565 177.300 0.109 0.000 1.153 174 P CA 1.517 64.654 63.100 0.062 0.000 0.865 174 P CB 0.125 31.786 31.700 -0.066 0.000 0.788 175 S N -2.773 112.946 115.700 0.032 0.000 2.607 175 S HA -0.034 4.408 4.470 -0.046 0.000 0.224 175 S C 1.303 175.938 174.600 0.059 0.000 0.969 175 S CA 0.616 58.836 58.200 0.033 0.000 0.927 175 S CB -0.664 62.536 63.200 0.001 0.000 0.772 175 S HN 0.080 nan 8.310 nan 0.000 0.533 176 D N 1.088 121.558 120.400 0.116 0.000 2.349 176 D HA 0.210 4.822 4.640 -0.046 0.000 0.214 176 D C 0.288 176.700 176.300 0.186 0.000 1.063 176 D CA 0.009 54.104 54.000 0.159 0.000 0.847 176 D CB 0.824 41.748 40.800 0.207 0.000 0.933 176 D HN 0.315 nan 8.370 nan 0.000 0.513 177 V N 1.176 121.163 119.914 0.122 0.000 2.715 177 V HA 0.066 4.158 4.120 -0.046 0.000 0.299 177 V C 1.046 177.013 176.094 -0.212 0.000 1.054 177 V CA 0.263 62.399 62.300 -0.273 0.000 1.077 177 V CB 1.116 32.685 31.823 -0.423 0.000 0.972 177 V HN 0.011 nan 8.190 nan 0.000 0.484 178 L N 5.642 126.685 121.223 -0.300 0.000 2.600 178 L HA 0.372 4.684 4.340 -0.046 0.000 0.213 178 L C -0.301 176.478 176.870 -0.151 0.000 1.045 178 L CA 0.300 55.044 54.840 -0.160 0.000 0.863 178 L CB 0.710 42.697 42.059 -0.121 0.000 1.189 178 L HN 0.461 nan 8.230 nan 0.000 0.484 179 V N 0.037 119.807 119.914 -0.240 0.000 2.841 179 V HA 0.519 4.611 4.120 -0.046 0.000 0.310 179 V C -1.016 174.901 176.094 -0.294 0.000 1.090 179 V CA -0.744 61.428 62.300 -0.213 0.000 0.930 179 V CB 1.955 33.697 31.823 -0.134 0.000 1.014 179 V HN 0.185 nan 8.190 nan 0.000 0.425 180 F N 1.635 121.354 119.950 -0.386 0.000 2.685 180 F HA 0.923 5.424 4.527 -0.043 0.000 0.315 180 F C -1.324 174.300 175.800 -0.293 0.000 1.126 180 F CA -1.311 56.388 58.000 -0.502 0.000 0.950 180 F CB 1.833 40.348 39.000 -0.808 0.000 1.360 180 F HN 0.161 nan 8.300 nan 0.000 0.469 181 V N 3.170 123.028 119.914 -0.094 0.000 2.326 181 V HA 0.466 4.558 4.120 -0.046 0.000 0.281 181 V C -2.281 173.677 176.094 -0.227 0.000 1.015 181 V CA -1.677 60.490 62.300 -0.222 0.000 0.823 181 V CB 1.202 32.825 31.823 -0.334 0.000 1.009 181 V HN 0.646 nan 8.190 nan 0.000 0.436 182 P HA 0.290 nan 4.420 nan 0.000 0.279 182 P C -1.057 176.242 177.300 -0.001 0.000 1.252 182 P CA -0.473 62.691 63.100 0.108 0.000 0.811 182 P CB 0.924 32.818 31.700 0.323 0.000 1.035 183 Y N -0.395 120.028 120.300 0.204 0.000 2.411 183 Y HA 0.019 4.543 4.550 -0.044 0.000 0.333 183 Y C 1.564 177.553 175.900 0.149 0.000 1.186 183 Y CA 0.477 58.686 58.100 0.182 0.000 1.381 183 Y CB -0.387 38.139 38.460 0.110 0.000 1.273 183 Y HN 0.319 nan 8.280 nan 0.000 0.546 184 D N 3.806 124.388 120.400 0.303 0.000 2.890 184 D HA -0.108 4.504 4.640 -0.046 0.000 0.232 184 D C 0.341 176.739 176.300 0.163 0.000 1.206 184 D CA 0.546 54.672 54.000 0.210 0.000 1.108 184 D CB -0.710 40.211 40.800 0.202 0.000 1.198 184 D HN 0.446 nan 8.370 nan 0.000 0.439 194 A N 0.466 123.307 122.820 0.034 0.000 2.479 194 A HA 0.304 4.596 4.320 -0.046 0.000 0.297 194 A C -0.959 176.642 177.584 0.029 0.000 0.967 194 A CA -0.394 51.663 52.037 0.033 0.000 0.606 194 A CB 0.565 19.591 19.000 0.044 0.000 1.382 194 A HN 0.141 nan 8.150 nan 0.000 0.457 195 K N -0.175 120.241 120.400 0.025 0.000 2.021 195 K HA 0.048 4.340 4.320 -0.046 0.000 0.205 195 K C 1.788 178.403 176.600 0.024 0.000 1.047 195 K CA 1.473 57.773 56.287 0.022 0.000 0.943 195 K CB -0.300 32.211 32.500 0.018 0.000 0.725 195 K HN 0.440 nan 8.250 nan 0.000 0.439 196 V N 2.075 122.005 119.914 0.027 0.000 2.370 196 V HA -0.323 3.770 4.120 -0.046 0.000 0.252 196 V C 1.964 178.076 176.094 0.029 0.000 1.068 196 V CA 1.918 64.235 62.300 0.028 0.000 1.061 196 V CB -0.470 31.373 31.823 0.032 0.000 0.656 196 V HN 0.388 nan 8.190 nan 0.000 0.455 197 Q N -1.217 118.603 119.800 0.033 0.000 2.408 197 Q HA 0.102 4.414 4.340 -0.046 0.000 0.205 197 Q C 0.885 176.902 176.000 0.028 0.000 0.919 197 Q CA -0.056 55.767 55.803 0.033 0.000 0.932 197 Q CB 0.144 28.906 28.738 0.040 0.000 1.058 197 Q HN 0.599 nan 8.270 nan 0.000 0.517 198 R N 1.483 121.998 120.500 0.026 0.000 2.679 198 R HA 0.063 4.375 4.340 -0.046 0.000 0.268 198 R C -0.240 176.072 176.300 0.020 0.000 1.044 198 R CA 0.386 56.499 56.100 0.022 0.000 1.105 198 R CB 0.252 30.564 30.300 0.020 0.000 0.989 198 R HN -0.037 nan 8.270 nan 0.000 0.447 199 K N 3.510 123.921 120.400 0.018 0.000 2.187 199 K HA 0.160 4.452 4.320 -0.046 0.000 0.242 199 K C -0.228 176.380 176.600 0.014 0.000 1.179 199 K CA -0.128 56.169 56.287 0.016 0.000 1.097 199 K CB 0.132 32.641 32.500 0.016 0.000 1.634 199 K HN 0.296 nan 8.250 nan 0.000 0.335 200 L N 2.870 124.101 121.223 0.013 0.000 2.559 200 L HA -0.014 4.299 4.340 -0.046 0.000 0.274 200 L C 0.619 177.495 176.870 0.010 0.000 1.205 200 L CA 0.496 55.343 54.840 0.012 0.000 0.907 200 L CB -0.159 41.907 42.059 0.011 0.000 1.153 200 L HN 0.353 nan 8.230 nan 0.000 0.490 201 K N 0.000 120.406 120.400 0.010 0.000 2.780 201 K HA 0.000 4.293 4.320 -0.046 0.000 0.191 201 K CA 0.000 56.292 56.287 0.009 0.000 0.838 201 K CB 0.000 32.505 32.500 0.009 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543