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 2oqz_1_A DATA FIRST_RESID 35 DATA SEQUENCE IFXDYYENRK VXAEAQNIYE KSPXEEQSQD GEVRKQFKAL QQINQEIVGW DATA SEQUENCE ITXDDTQINY PIVQAKDNDY YLFRNYKGED XRAGSIFXDY RNDVKSQNRN DATA SEQUENCE TILYGHRXKD GSXFGSLKKX LDEEFFXSHR KLYYDTLFEG YDLEVFSVYT DATA SEQUENCE TTTDFYYIET DFSSDTEYTS FLEKIQEKSL YKTDTTVTAG DQIVTLSTXD DATA SEQUENCE YXXXXXAGRL VVHAKLVKRQ 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 35 I HA 0.000 nan 4.170 nan 0.000 0.288 35 I C 0.000 176.110 176.117 -0.011 0.000 1.063 35 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 35 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 39 Y N 1.879 122.206 120.300 0.045 0.000 2.430 39 Y HA 0.159 4.712 4.550 0.004 0.000 0.248 39 Y C 1.311 177.266 175.900 0.092 0.000 1.108 39 Y CA -0.248 57.876 58.100 0.040 0.000 1.264 39 Y CB -0.107 38.370 38.460 0.029 0.000 1.172 39 Y HN 0.600 nan 8.280 nan 0.000 0.520 40 Y N 1.472 121.861 120.300 0.149 0.000 2.163 40 Y HA -0.143 4.409 4.550 0.004 0.000 0.288 40 Y C 2.071 178.022 175.900 0.086 0.000 1.136 40 Y CA 1.703 59.872 58.100 0.115 0.000 1.147 40 Y CB -0.024 38.495 38.460 0.099 0.000 0.987 40 Y HN -0.055 nan 8.280 nan 0.000 0.509 41 E N 0.380 120.513 120.200 -0.112 0.000 2.110 41 E HA -0.255 4.098 4.350 0.004 0.000 0.193 41 E C 1.946 178.436 176.600 -0.183 0.000 0.988 41 E CA 1.211 57.481 56.400 -0.218 0.000 0.804 41 E CB -0.565 29.113 29.700 -0.037 0.000 0.745 41 E HN 0.655 nan 8.360 nan 0.000 0.458 42 N N 0.746 119.394 118.700 -0.086 0.000 2.216 42 N HA -0.121 4.622 4.740 0.004 0.000 0.183 42 N C 1.951 177.447 175.510 -0.023 0.000 1.017 42 N CA 0.399 53.423 53.050 -0.043 0.000 0.861 42 N CB 0.125 38.605 38.487 -0.013 0.000 0.986 42 N HN 0.057 nan 8.380 nan 0.000 0.428 43 R N 1.198 121.685 120.500 -0.022 0.000 2.083 43 R HA -0.139 4.204 4.340 0.004 0.000 0.237 43 R C 2.287 178.561 176.300 -0.043 0.000 1.137 43 R CA 1.378 57.486 56.100 0.012 0.000 0.951 43 R CB -0.169 30.161 30.300 0.050 0.000 0.851 43 R HN 0.234 nan 8.270 nan 0.000 0.434 44 K N 0.323 120.585 120.400 -0.230 0.000 2.032 44 K HA -0.082 4.241 4.320 0.004 0.000 0.209 44 K C 1.092 177.670 176.600 -0.037 0.000 1.048 44 K CA 0.935 57.102 56.287 -0.201 0.000 0.927 44 K CB -0.220 32.014 32.500 -0.443 0.000 0.712 44 K HN -0.037 nan 8.250 nan 0.000 0.441 48 E N 0.877 121.174 120.200 0.162 0.000 2.058 48 E HA -0.103 4.249 4.350 0.004 0.000 0.194 48 E C 2.257 178.968 176.600 0.185 0.000 0.997 48 E CA 1.424 57.926 56.400 0.170 0.000 0.801 48 E CB -0.197 29.622 29.700 0.198 0.000 0.746 48 E HN 0.666 nan 8.360 nan 0.000 0.450 49 A N 1.220 124.164 122.820 0.207 0.000 1.877 49 A HA -0.273 4.049 4.320 0.004 0.000 0.216 49 A C 2.091 179.852 177.584 0.295 0.000 1.186 49 A CA 1.620 53.730 52.037 0.122 0.000 0.620 49 A CB -0.535 18.305 19.000 -0.266 0.000 0.822 49 A HN 0.181 nan 8.150 nan 0.000 0.443 50 Q N -0.338 119.675 119.800 0.355 0.000 2.061 50 Q HA -0.188 4.155 4.340 0.004 0.000 0.204 50 Q C 1.976 178.065 176.000 0.150 0.000 0.984 50 Q CA 1.552 57.569 55.803 0.357 0.000 0.846 50 Q CB -0.262 28.667 28.738 0.318 0.000 0.902 50 Q HN 0.617 nan 8.270 nan 0.000 0.421 51 N N 0.684 119.453 118.700 0.115 0.000 2.069 51 N HA -0.134 4.608 4.740 0.004 0.000 0.191 51 N C 1.759 177.276 175.510 0.012 0.000 1.031 51 N CA 1.144 54.224 53.050 0.051 0.000 0.852 51 N CB -0.231 38.292 38.487 0.059 0.000 1.018 51 N HN 0.244 nan 8.380 nan 0.000 0.423 52 I N -0.325 120.269 120.570 0.040 0.000 2.226 52 I HA -0.306 3.866 4.170 0.004 0.000 0.245 52 I C 2.160 178.238 176.117 -0.064 0.000 1.100 52 I CA 1.125 62.431 61.300 0.008 0.000 1.374 52 I CB -0.247 37.785 38.000 0.054 0.000 1.057 52 I HN 0.114 nan 8.210 nan 0.000 0.413 53 Y N 1.723 121.856 120.300 -0.279 0.000 2.184 53 Y HA -0.195 4.357 4.550 0.005 0.000 0.290 53 Y C 2.427 178.037 175.900 -0.483 0.000 1.129 53 Y CA 1.590 59.360 58.100 -0.550 0.000 1.144 53 Y CB -0.210 37.585 38.460 -1.108 0.000 0.995 53 Y HN 0.126 nan 8.280 nan 0.000 0.513 54 E N 0.046 120.029 120.200 -0.360 0.000 2.150 54 E HA -0.186 4.166 4.350 0.004 0.000 0.193 54 E C 2.003 178.424 176.600 -0.297 0.000 0.985 54 E CA 1.236 57.419 56.400 -0.363 0.000 0.814 54 E CB -0.113 29.487 29.700 -0.166 0.000 0.752 54 E HN 0.285 nan 8.360 nan 0.000 0.466 55 K N 1.199 121.472 120.400 -0.212 0.000 2.365 55 K HA 0.036 4.358 4.320 0.004 0.000 0.197 55 K C 0.849 177.338 176.600 -0.185 0.000 1.042 55 K CA 0.358 56.550 56.287 -0.159 0.000 0.987 55 K CB 0.106 32.549 32.500 -0.094 0.000 0.779 55 K HN -0.117 nan 8.250 nan 0.000 0.484 56 S N 2.506 118.056 115.700 -0.251 0.000 2.568 56 S HA 0.221 4.694 4.470 0.004 0.000 0.282 56 S C -2.011 172.447 174.600 -0.236 0.000 1.338 56 S CA -1.128 56.931 58.200 -0.236 0.000 1.045 56 S CB 0.339 63.362 63.200 -0.295 0.000 0.873 56 S HN 0.231 nan 8.310 nan 0.000 0.516 60 E N 0.868 121.047 120.200 -0.035 0.000 2.072 60 E HA -0.070 4.283 4.350 0.004 0.000 0.190 60 E C 0.052 176.643 176.600 -0.014 0.000 0.982 60 E CA 0.960 57.341 56.400 -0.032 0.000 0.803 60 E CB 0.279 29.955 29.700 -0.040 0.000 0.755 60 E HN 0.379 nan 8.360 nan 0.000 0.453 61 Q N 1.030 120.829 119.800 -0.002 0.000 2.282 61 Q HA 0.228 4.571 4.340 0.004 0.000 0.260 61 Q C -0.700 175.327 176.000 0.045 0.000 0.964 61 Q CA -0.404 55.408 55.803 0.015 0.000 0.880 61 Q CB 2.086 30.829 28.738 0.008 0.000 1.286 61 Q HN -0.047 nan 8.270 nan 0.000 0.445 62 S N 2.704 118.454 115.700 0.083 0.000 2.563 62 S HA -0.060 4.413 4.470 0.004 0.000 0.294 62 S C -0.296 174.351 174.600 0.079 0.000 1.279 62 S CA -0.088 58.187 58.200 0.126 0.000 1.069 62 S CB 0.337 63.662 63.200 0.208 0.000 0.828 62 S HN 0.340 nan 8.310 nan 0.000 0.497 63 Q N 3.210 123.054 119.800 0.074 0.000 2.331 63 Q HA 0.211 4.554 4.340 0.004 0.000 0.257 63 Q C 0.014 176.044 176.000 0.050 0.000 0.957 63 Q CA -0.115 55.717 55.803 0.048 0.000 0.923 63 Q CB 0.848 29.609 28.738 0.037 0.000 1.212 63 Q HN 0.832 nan 8.270 nan 0.000 0.443 64 D N 2.380 122.799 120.400 0.033 0.000 2.751 64 D HA -0.228 4.415 4.640 0.004 0.000 0.233 64 D C 0.804 177.120 176.300 0.025 0.000 1.149 64 D CA 1.241 55.255 54.000 0.023 0.000 0.682 64 D CB -1.035 39.779 40.800 0.023 0.000 1.068 64 D HN 1.033 nan 8.370 nan 0.000 0.429 65 G N -0.869 107.947 108.800 0.026 0.000 2.205 65 G HA2 -0.339 3.624 3.960 0.004 0.000 0.261 65 G HA3 -0.339 3.624 3.960 0.004 0.000 0.261 65 G C 0.224 175.179 174.900 0.093 0.000 0.980 65 G CA 0.514 45.612 45.100 -0.003 0.000 0.632 65 G HN 0.408 nan 8.290 nan 0.000 0.533 66 E N 0.359 120.644 120.200 0.140 0.000 2.390 66 E HA 0.394 4.747 4.350 0.004 0.000 0.261 66 E C 1.097 177.881 176.600 0.305 0.000 1.076 66 E CA -0.444 56.072 56.400 0.194 0.000 0.905 66 E CB 1.133 30.904 29.700 0.119 0.000 0.984 66 E HN 0.220 nan 8.360 nan 0.000 0.427 67 V N 3.286 123.356 119.914 0.262 0.000 2.694 67 V HA -0.106 4.016 4.120 0.004 0.000 0.306 67 V C 1.196 177.352 176.094 0.103 0.000 1.054 67 V CA 0.532 62.876 62.300 0.074 0.000 1.161 67 V CB -0.051 31.771 31.823 -0.003 0.000 0.916 67 V HN 0.453 nan 8.190 nan 0.000 0.490 68 R N 3.466 124.030 120.500 0.106 0.000 2.643 68 R HA 0.091 4.434 4.340 0.004 0.000 0.270 68 R C 1.242 177.629 176.300 0.145 0.000 1.061 68 R CA -0.352 55.839 56.100 0.151 0.000 1.107 68 R CB 0.524 30.940 30.300 0.194 0.000 0.999 68 R HN 0.590 nan 8.270 nan 0.000 0.460 69 K N 1.511 121.945 120.400 0.058 0.000 2.160 69 K HA -0.214 4.108 4.320 0.004 0.000 0.206 69 K C 1.912 178.486 176.600 -0.044 0.000 1.047 69 K CA 1.626 57.918 56.287 0.009 0.000 0.930 69 K CB 0.089 32.573 32.500 -0.026 0.000 0.720 69 K HN 0.570 nan 8.250 nan 0.000 0.450 70 Q N -0.320 119.402 119.800 -0.130 0.000 2.515 70 Q HA -0.109 4.234 4.340 0.004 0.000 0.212 70 Q C 0.677 176.414 176.000 -0.438 0.000 0.970 70 Q CA 1.257 56.845 55.803 -0.359 0.000 0.941 70 Q CB 0.065 28.434 28.738 -0.615 0.000 0.998 70 Q HN 0.348 nan 8.270 nan 0.000 0.518 71 F N 0.392 120.353 119.950 0.018 0.000 2.682 71 F HA 0.313 4.843 4.527 0.004 0.000 0.308 71 F C 2.051 177.865 175.800 0.023 0.000 1.093 71 F CA -0.475 57.548 58.000 0.039 0.000 1.244 71 F CB 0.479 39.476 39.000 -0.005 0.000 1.052 71 F HN -0.047 nan 8.300 nan 0.000 0.573 72 K N 1.220 121.699 120.400 0.131 0.000 2.009 72 K HA -0.165 4.157 4.320 0.004 0.000 0.210 72 K C 2.295 178.947 176.600 0.087 0.000 1.049 72 K CA 1.608 57.952 56.287 0.095 0.000 0.929 72 K CB -0.224 32.309 32.500 0.055 0.000 0.714 72 K HN 0.191 nan 8.250 nan 0.000 0.440 73 A N 1.067 123.924 122.820 0.062 0.000 1.930 73 A HA -0.099 4.223 4.320 0.004 0.000 0.217 73 A C 2.133 179.779 177.584 0.103 0.000 1.175 73 A CA 1.210 53.288 52.037 0.067 0.000 0.627 73 A CB -0.586 18.438 19.000 0.041 0.000 0.815 73 A HN 0.335 nan 8.150 nan 0.000 0.443 74 L N -0.741 120.556 121.223 0.124 0.000 2.046 74 L HA -0.256 4.087 4.340 0.004 0.000 0.208 74 L C 2.880 179.855 176.870 0.175 0.000 1.077 74 L CA 1.556 56.495 54.840 0.165 0.000 0.747 74 L CB -0.529 41.658 42.059 0.214 0.000 0.896 74 L HN 0.483 nan 8.230 nan 0.000 0.432 75 Q N -0.712 119.186 119.800 0.164 0.000 2.224 75 Q HA -0.192 4.150 4.340 0.004 0.000 0.203 75 Q C 2.204 178.275 176.000 0.117 0.000 0.970 75 Q CA 0.862 56.745 55.803 0.134 0.000 0.865 75 Q CB -0.007 28.797 28.738 0.110 0.000 0.922 75 Q HN 0.497 nan 8.270 nan 0.000 0.445 76 Q N 0.339 120.205 119.800 0.110 0.000 2.224 76 Q HA -0.053 4.290 4.340 0.004 0.000 0.203 76 Q C 1.998 178.063 176.000 0.109 0.000 0.970 76 Q CA 0.901 56.762 55.803 0.096 0.000 0.865 76 Q CB -0.048 28.738 28.738 0.080 0.000 0.922 76 Q HN 0.474 nan 8.270 nan 0.000 0.445 77 I N 0.272 120.925 120.570 0.139 0.000 2.233 77 I HA -0.163 4.010 4.170 0.004 0.000 0.243 77 I C 0.770 176.987 176.117 0.167 0.000 1.093 77 I CA 0.692 62.091 61.300 0.166 0.000 1.380 77 I CB 0.144 38.291 38.000 0.245 0.000 1.067 77 I HN 0.078 nan 8.210 nan 0.000 0.413 78 N N -0.115 118.693 118.700 0.181 0.000 2.542 78 N HA 0.085 4.828 4.740 0.004 0.000 0.288 78 N C 0.121 175.719 175.510 0.146 0.000 1.115 78 N CA -0.276 52.879 53.050 0.175 0.000 0.924 78 N CB 1.311 39.934 38.487 0.227 0.000 1.526 78 N HN -0.095 nan 8.380 nan 0.000 0.515 79 Q N 1.383 121.255 119.800 0.120 0.000 2.364 79 Q HA -0.047 4.296 4.340 0.004 0.000 0.209 79 Q C 0.120 176.177 176.000 0.095 0.000 0.977 79 Q CA 1.135 56.996 55.803 0.097 0.000 0.885 79 Q CB 0.268 29.054 28.738 0.080 0.000 0.941 79 Q HN 0.712 nan 8.270 nan 0.000 0.464 80 E N 0.026 120.298 120.200 0.121 0.000 2.494 80 E HA 0.083 4.436 4.350 0.004 0.000 0.193 80 E C 0.047 176.685 176.600 0.064 0.000 1.074 80 E CA -0.266 56.206 56.400 0.119 0.000 0.867 80 E CB 0.224 30.052 29.700 0.213 0.000 0.924 80 E HN 0.309 nan 8.360 nan 0.000 0.502 81 I N 1.854 122.465 120.570 0.068 0.000 2.598 81 I HA -0.086 4.087 4.170 0.004 0.000 0.284 81 I C 1.216 177.327 176.117 -0.011 0.000 1.140 81 I CA 0.153 61.483 61.300 0.049 0.000 1.420 81 I CB 0.978 39.054 38.000 0.125 0.000 1.387 81 I HN -0.031 nan 8.210 nan 0.000 0.553 82 V N 2.430 122.313 119.914 -0.051 0.000 3.485 82 V HA 0.648 4.770 4.120 0.004 0.000 0.280 82 V C 0.520 176.443 176.094 -0.284 0.000 1.495 82 V CA 0.494 62.709 62.300 -0.142 0.000 1.018 82 V CB 0.070 31.880 31.823 -0.022 0.000 0.818 82 V HN 0.886 nan 8.190 nan 0.000 0.436 83 G N -1.557 107.141 108.800 -0.169 0.000 2.364 83 G HA2 0.401 4.363 3.960 0.004 0.000 0.286 83 G HA3 0.401 4.363 3.960 0.004 0.000 0.286 83 G C -2.608 172.475 174.900 0.306 0.000 1.241 83 G CA -0.076 44.944 45.100 -0.133 0.000 0.887 83 G HN 0.327 nan 8.290 nan 0.000 0.484 84 W N -0.411 120.951 121.300 0.104 0.000 3.296 84 W HA 0.670 5.333 4.660 0.005 0.000 0.314 84 W C -2.238 174.376 176.519 0.159 0.000 1.238 84 W CA -0.714 56.662 57.345 0.052 0.000 1.193 84 W CB 2.054 31.409 29.460 -0.174 0.000 1.383 84 W HN 0.633 nan 8.180 nan 0.000 0.545 85 I N 3.835 124.411 120.570 0.011 0.000 2.569 85 I HA 0.597 4.769 4.170 0.004 0.000 0.290 85 I C -0.652 175.573 176.117 0.182 0.000 1.088 85 I CA 0.153 61.592 61.300 0.231 0.000 1.047 85 I CB 2.234 40.374 38.000 0.234 0.000 1.237 85 I HN 0.317 nan 8.210 nan 0.000 0.421 89 D N -0.505 119.965 120.400 0.118 0.000 3.076 89 D HA -0.167 4.476 4.640 0.004 0.000 0.218 89 D C -0.471 175.949 176.300 0.200 0.000 1.156 89 D CA 2.156 56.251 54.000 0.159 0.000 0.921 89 D CB -0.860 40.054 40.800 0.190 0.000 1.113 89 D HN 0.602 nan 8.370 nan 0.000 0.418 90 T N -4.840 109.807 114.554 0.154 0.000 2.812 90 T HA 0.521 4.873 4.350 0.004 0.000 0.294 90 T C 0.846 175.592 174.700 0.076 0.000 1.159 90 T CA -0.541 61.640 62.100 0.134 0.000 1.008 90 T CB 1.355 70.315 68.868 0.154 0.000 1.289 90 T HN -0.048 nan 8.240 nan 0.000 0.514 91 Q N -0.114 119.725 119.800 0.065 0.000 2.472 91 Q HA 0.252 4.594 4.340 0.004 0.000 0.208 91 Q C 0.203 176.097 176.000 -0.177 0.000 0.958 91 Q CA 0.330 56.144 55.803 0.019 0.000 0.932 91 Q CB -0.341 28.464 28.738 0.112 0.000 1.007 91 Q HN 0.594 nan 8.270 nan 0.000 0.508 92 I N 2.406 122.908 120.570 -0.113 0.000 2.578 92 I HA -0.046 4.127 4.170 0.004 0.000 0.286 92 I C 0.080 175.957 176.117 -0.400 0.000 1.126 92 I CA 0.227 61.355 61.300 -0.287 0.000 1.380 92 I CB -0.005 38.035 38.000 0.067 0.000 1.408 92 I HN 0.065 nan 8.210 nan 0.000 0.532 93 N N 6.295 124.438 118.700 -0.929 0.000 3.211 93 N HA 0.202 4.944 4.740 0.004 0.000 0.183 93 N C -1.874 173.245 175.510 -0.651 0.000 1.447 93 N CA -0.366 52.459 53.050 -0.375 0.000 0.840 93 N CB 0.235 38.685 38.487 -0.062 0.000 1.611 93 N HN 0.257 nan 8.380 nan 0.000 0.610 94 Y N 0.269 120.080 120.300 -0.815 0.000 2.553 94 Y HA 0.638 5.190 4.550 0.004 0.000 0.347 94 Y C -2.213 172.533 175.900 -1.923 0.000 1.019 94 Y CA -2.148 55.253 58.100 -1.166 0.000 1.032 94 Y CB 1.633 39.765 38.460 -0.547 0.000 1.284 94 Y HN 0.121 nan 8.280 nan 0.000 0.466 95 P HA 0.270 nan 4.420 nan 0.000 0.272 95 P C -0.617 176.462 177.300 -0.369 0.000 1.223 95 P CA 0.157 62.767 63.100 -0.817 0.000 0.784 95 P CB 1.366 32.760 31.700 -0.509 0.000 0.923 96 I N 1.591 122.073 120.570 -0.146 0.000 2.404 96 I HA 0.316 4.489 4.170 0.004 0.000 0.293 96 I C 0.519 176.604 176.117 -0.053 0.000 0.992 96 I CA -1.042 60.221 61.300 -0.061 0.000 1.149 96 I CB 1.883 39.916 38.000 0.055 0.000 1.315 96 I HN 0.137 nan 8.210 nan 0.000 0.446 97 V N 2.751 122.601 119.914 -0.106 0.000 3.019 97 V HA 0.631 4.753 4.120 0.004 0.000 0.317 97 V C -0.692 175.375 176.094 -0.046 0.000 1.094 97 V CA -0.698 61.479 62.300 -0.204 0.000 1.000 97 V CB 1.771 33.161 31.823 -0.723 0.000 1.060 97 V HN 0.861 nan 8.190 nan 0.000 0.443 98 Q N 0.897 120.726 119.800 0.049 0.000 2.274 98 Q HA 0.732 5.075 4.340 0.004 0.000 0.268 98 Q C -0.737 175.467 176.000 0.339 0.000 1.015 98 Q CA -0.488 55.454 55.803 0.232 0.000 0.775 98 Q CB 2.154 31.009 28.738 0.196 0.000 1.256 98 Q HN 1.257 nan 8.270 nan 0.000 0.442 99 A N 2.863 125.941 122.820 0.432 0.000 2.247 99 A HA 0.469 4.792 4.320 0.004 0.000 0.313 99 A C 0.223 177.907 177.584 0.168 0.000 1.109 99 A CA -0.457 51.740 52.037 0.266 0.000 0.890 99 A CB 0.645 19.726 19.000 0.134 0.000 1.239 99 A HN 0.754 nan 8.150 nan 0.000 0.506 100 K N 0.296 120.715 120.400 0.032 0.000 2.487 100 K HA 0.077 4.399 4.320 0.004 0.000 0.192 100 K C -0.574 175.943 176.600 -0.137 0.000 1.027 100 K CA 0.743 57.041 56.287 0.019 0.000 1.054 100 K CB -0.516 31.957 32.500 -0.045 0.000 0.824 100 K HN 0.838 nan 8.250 nan 0.000 0.510 101 D N -2.284 118.030 120.400 -0.144 0.000 2.752 101 D HA 0.150 4.792 4.640 0.004 0.000 0.313 101 D C -0.049 176.227 176.300 -0.040 0.000 1.225 101 D CA -0.738 53.049 54.000 -0.356 0.000 0.976 101 D CB -0.045 40.546 40.800 -0.347 0.000 1.443 101 D HN -0.347 nan 8.370 nan 0.000 0.515 102 N N -0.398 118.291 118.700 -0.019 0.000 2.279 102 N HA 0.162 4.905 4.740 0.004 0.000 0.226 102 N C -0.496 174.885 175.510 -0.215 0.000 1.126 102 N CA 0.049 53.125 53.050 0.043 0.000 0.846 102 N CB 0.402 38.979 38.487 0.149 0.000 1.050 102 N HN 0.342 nan 8.380 nan 0.000 0.502 103 D N -1.077 119.175 120.400 -0.247 0.000 2.525 103 D HA -0.045 4.598 4.640 0.004 0.000 0.248 103 D C 1.478 177.584 176.300 -0.324 0.000 1.000 103 D CA 0.074 53.920 54.000 -0.258 0.000 0.923 103 D CB 0.006 40.715 40.800 -0.151 0.000 1.101 103 D HN 0.161 nan 8.370 nan 0.000 0.493 104 Y N 1.095 121.134 120.300 -0.435 0.000 2.151 104 Y HA -0.282 4.271 4.550 0.004 0.000 0.284 104 Y C 1.330 176.852 175.900 -0.630 0.000 1.166 104 Y CA 1.729 59.521 58.100 -0.513 0.000 1.163 104 Y CB -0.255 37.847 38.460 -0.596 0.000 0.974 104 Y HN -0.065 nan 8.280 nan 0.000 0.511 105 Y N -0.918 119.084 120.300 -0.497 0.000 2.470 105 Y HA 0.033 4.586 4.550 0.004 0.000 0.284 105 Y C 1.841 177.419 175.900 -0.536 0.000 1.188 105 Y CA -0.406 57.388 58.100 -0.511 0.000 1.269 105 Y CB -0.096 38.158 38.460 -0.343 0.000 1.094 105 Y HN 0.146 nan 8.280 nan 0.000 0.518 106 L N -1.118 119.780 121.223 -0.541 0.000 2.012 106 L HA -0.183 4.159 4.340 0.004 0.000 0.210 106 L C 0.563 177.101 176.870 -0.552 0.000 1.073 106 L CA 2.087 56.610 54.840 -0.530 0.000 0.748 106 L CB -0.662 40.978 42.059 -0.698 0.000 0.891 106 L HN 0.231 nan 8.230 nan 0.000 0.431 107 F N -0.626 119.324 119.950 -0.000 0.000 2.841 107 F HA 0.361 4.891 4.527 0.004 0.000 0.358 107 F C 0.535 176.270 175.800 -0.108 0.000 1.261 107 F CA -0.460 57.534 58.000 -0.010 0.000 1.233 107 F CB 0.133 39.122 39.000 -0.018 0.000 1.008 107 F HN -0.162 nan 8.300 nan 0.000 0.507 108 R N 0.607 121.099 120.500 -0.013 0.000 2.686 108 R HA 0.391 4.734 4.340 0.004 0.000 0.283 108 R C -0.460 175.889 176.300 0.081 0.000 0.978 108 R CA -1.001 55.066 56.100 -0.055 0.000 0.897 108 R CB 1.984 32.090 30.300 -0.323 0.000 1.192 108 R HN 0.158 nan 8.270 nan 0.000 0.457 109 N N 0.923 119.639 118.700 0.026 0.000 2.418 109 N HA -0.052 4.691 4.740 0.004 0.000 0.283 109 N C 0.736 176.265 175.510 0.032 0.000 1.267 109 N CA -0.349 52.699 53.050 -0.004 0.000 0.975 109 N CB -0.023 38.384 38.487 -0.132 0.000 1.167 109 N HN 0.680 nan 8.380 nan 0.000 0.581 110 Y N -2.628 117.683 120.300 0.017 0.000 2.574 110 Y HA 0.230 4.783 4.550 0.004 0.000 0.294 110 Y C 0.985 176.941 175.900 0.093 0.000 1.142 110 Y CA 0.617 58.711 58.100 -0.010 0.000 1.314 110 Y CB -0.273 38.157 38.460 -0.051 0.000 0.991 110 Y HN 0.401 nan 8.280 nan 0.000 0.555 111 K N 0.515 120.698 120.400 -0.361 0.000 2.444 111 K HA 0.246 4.568 4.320 0.004 0.000 0.193 111 K C 1.407 178.037 176.600 0.049 0.000 1.024 111 K CA 0.512 56.711 56.287 -0.148 0.000 1.077 111 K CB 0.037 32.369 32.500 -0.280 0.000 0.833 111 K HN 0.575 nan 8.250 nan 0.000 0.517 112 G N 2.054 110.941 108.800 0.144 0.000 2.143 112 G HA2 -0.273 3.689 3.960 0.004 0.000 0.249 112 G HA3 -0.273 3.689 3.960 0.004 0.000 0.249 112 G C -0.414 174.486 174.900 -0.001 0.000 0.981 112 G CA -0.002 45.198 45.100 0.168 0.000 0.665 112 G HN 0.380 nan 8.290 nan 0.000 0.528 113 E N 0.928 121.103 120.200 -0.041 0.000 2.277 113 E HA 0.410 4.762 4.350 0.004 0.000 0.274 113 E C 0.064 176.619 176.600 -0.075 0.000 1.022 113 E CA -0.896 55.467 56.400 -0.062 0.000 0.853 113 E CB 0.834 30.489 29.700 -0.074 0.000 1.086 113 E HN 0.262 nan 8.360 nan 0.000 0.397 117 A N 1.670 124.457 122.820 -0.055 0.000 2.168 117 A HA 0.358 4.681 4.320 0.004 0.000 0.215 117 A C 1.271 178.897 177.584 0.069 0.000 1.152 117 A CA 1.479 53.474 52.037 -0.069 0.000 0.716 117 A CB -0.674 18.302 19.000 -0.041 0.000 0.794 117 A HN 0.503 nan 8.150 nan 0.000 0.465 118 G N -0.982 107.886 108.800 0.113 0.000 2.574 118 G HA2 -0.153 3.809 3.960 0.004 0.000 0.282 118 G HA3 -0.153 3.809 3.960 0.004 0.000 0.282 118 G C 0.118 175.070 174.900 0.087 0.000 1.257 118 G CA 0.095 45.289 45.100 0.156 0.000 0.956 118 G HN 1.130 nan 8.290 nan 0.000 0.560 119 S N -0.791 114.982 115.700 0.121 0.000 2.667 119 S HA 0.677 5.150 4.470 0.004 0.000 0.292 119 S C -0.088 174.495 174.600 -0.027 0.000 1.126 119 S CA -0.701 57.514 58.200 0.026 0.000 0.881 119 S CB 1.556 64.779 63.200 0.039 0.000 1.132 119 S HN 0.704 nan 8.310 nan 0.000 0.492 120 I N 3.615 124.062 120.570 -0.205 0.000 2.379 120 I HA 0.301 4.474 4.170 0.004 0.000 0.290 120 I C -0.259 175.820 176.117 -0.065 0.000 1.063 120 I CA -0.021 61.094 61.300 -0.308 0.000 1.351 120 I CB -1.198 36.586 38.000 -0.361 0.000 1.410 120 I HN 0.579 nan 8.210 nan 0.000 0.505 124 Y N 2.873 123.318 120.300 0.243 0.000 2.403 124 Y HA 0.034 4.586 4.550 0.004 0.000 0.291 124 Y C 1.815 177.778 175.900 0.106 0.000 1.143 124 Y CA 1.006 59.199 58.100 0.154 0.000 1.257 124 Y CB -0.201 38.323 38.460 0.106 0.000 0.984 124 Y HN 0.209 nan 8.280 nan 0.000 0.550 125 R N 0.963 121.069 120.500 -0.658 0.000 2.236 125 R HA 0.030 4.373 4.340 0.004 0.000 0.208 125 R C -0.004 176.191 176.300 -0.175 0.000 1.036 125 R CA 0.580 56.374 56.100 -0.510 0.000 1.001 125 R CB -0.374 29.594 30.300 -0.554 0.000 0.896 125 R HN 0.505 nan 8.270 nan 0.000 0.464 126 N N 0.799 119.452 118.700 -0.078 0.000 2.467 126 N HA 0.008 4.750 4.740 0.004 0.000 0.262 126 N C -0.854 174.679 175.510 0.038 0.000 1.234 126 N CA -0.108 52.940 53.050 -0.004 0.000 0.952 126 N CB 0.612 39.121 38.487 0.037 0.000 1.158 126 N HN -0.100 nan 8.380 nan 0.000 0.463 127 D N 0.930 121.360 120.400 0.051 0.000 2.505 127 D HA 0.091 4.733 4.640 0.004 0.000 0.250 127 D C 0.219 176.586 176.300 0.112 0.000 1.164 127 D CA -0.505 53.540 54.000 0.075 0.000 0.870 127 D CB 1.613 42.441 40.800 0.048 0.000 1.160 127 D HN 0.198 nan 8.370 nan 0.000 0.549 128 V N 4.692 124.697 119.914 0.152 0.000 2.720 128 V HA -0.145 3.977 4.120 0.004 0.000 0.256 128 V C 1.718 177.999 176.094 0.311 0.000 1.082 128 V CA 1.699 64.129 62.300 0.217 0.000 1.101 128 V CB -0.213 31.718 31.823 0.180 0.000 0.693 128 V HN 0.484 nan 8.190 nan 0.000 0.479 129 K N -0.250 120.276 120.400 0.210 0.000 2.487 129 K HA 0.130 4.452 4.320 0.004 0.000 0.192 129 K C 0.559 177.138 176.600 -0.035 0.000 1.027 129 K CA 0.120 56.427 56.287 0.033 0.000 1.054 129 K CB 0.193 32.684 32.500 -0.014 0.000 0.824 129 K HN 0.416 nan 8.250 nan 0.000 0.510 130 S N 0.497 116.222 115.700 0.042 0.000 2.671 130 S HA 0.264 4.736 4.470 0.004 0.000 0.299 130 S C -0.771 173.862 174.600 0.055 0.000 1.116 130 S CA -0.999 57.215 58.200 0.024 0.000 0.912 130 S CB 1.813 65.021 63.200 0.014 0.000 1.130 130 S HN -0.004 nan 8.310 nan 0.000 0.501 131 Q N 2.346 122.169 119.800 0.038 0.000 2.293 131 Q HA 0.294 4.637 4.340 0.004 0.000 0.263 131 Q C -0.619 175.387 176.000 0.010 0.000 1.002 131 Q CA 0.183 56.008 55.803 0.037 0.000 0.910 131 Q CB 0.260 29.016 28.738 0.030 0.000 1.185 131 Q HN 0.488 nan 8.270 nan 0.000 0.401 132 N N 2.159 120.864 118.700 0.007 0.000 2.399 132 N HA 0.242 4.984 4.740 0.004 0.000 0.295 132 N C 0.720 176.212 175.510 -0.029 0.000 1.048 132 N CA -0.452 52.593 53.050 -0.008 0.000 0.886 132 N CB 1.698 40.193 38.487 0.013 0.000 1.185 132 N HN 0.315 nan 8.380 nan 0.000 0.487 133 R N 0.683 121.143 120.500 -0.067 0.000 2.075 133 R HA -0.057 4.286 4.340 0.004 0.000 0.232 133 R C 0.102 176.434 176.300 0.053 0.000 1.126 133 R CA 1.105 57.116 56.100 -0.148 0.000 0.963 133 R CB -0.030 29.963 30.300 -0.512 0.000 0.858 133 R HN 0.458 nan 8.270 nan 0.000 0.435 134 N N 0.485 119.253 118.700 0.113 0.000 2.609 134 N HA 0.071 4.813 4.740 0.004 0.000 0.268 134 N C -1.732 173.823 175.510 0.075 0.000 1.106 134 N CA -0.090 53.069 53.050 0.182 0.000 0.823 134 N CB 1.432 40.107 38.487 0.313 0.000 1.263 134 N HN -0.177 nan 8.380 nan 0.000 0.533 135 T N 3.951 118.512 114.554 0.012 0.000 2.794 135 T HA 0.416 4.768 4.350 0.004 0.000 0.296 135 T C 0.542 175.184 174.700 -0.096 0.000 0.949 135 T CA -0.009 62.061 62.100 -0.050 0.000 1.101 135 T CB 0.199 68.997 68.868 -0.118 0.000 0.905 135 T HN 0.325 nan 8.240 nan 0.000 0.516 136 I N 4.280 124.787 120.570 -0.106 0.000 2.378 136 I HA 0.425 4.598 4.170 0.004 0.000 0.291 136 I C -0.377 175.519 176.117 -0.368 0.000 0.992 136 I CA -0.788 60.362 61.300 -0.251 0.000 1.154 136 I CB 1.354 39.191 38.000 -0.272 0.000 1.315 136 I HN 0.317 nan 8.210 nan 0.000 0.448 137 L N 6.536 127.505 121.223 -0.423 0.000 2.322 137 L HA 0.521 4.863 4.340 0.004 0.000 0.281 137 L C -1.174 175.420 176.870 -0.460 0.000 1.014 137 L CA -0.780 53.870 54.840 -0.317 0.000 0.815 137 L CB 1.301 43.335 42.059 -0.042 0.000 1.247 137 L HN 0.420 nan 8.230 nan 0.000 0.421 138 Y N 0.749 120.788 120.300 -0.435 0.000 2.446 138 Y HA 0.815 5.368 4.550 0.004 0.000 0.338 138 Y C 0.673 176.094 175.900 -0.798 0.000 1.055 138 Y CA -0.681 57.043 58.100 -0.627 0.000 1.101 138 Y CB 2.365 40.060 38.460 -1.274 0.000 1.221 138 Y HN 0.594 nan 8.280 nan 0.000 0.460 139 G N 0.543 109.101 108.800 -0.404 0.000 2.673 139 G HA2 0.255 4.218 3.960 0.004 0.000 0.292 139 G HA3 0.255 4.218 3.960 0.004 0.000 0.292 139 G C -1.973 172.783 174.900 -0.239 0.000 1.450 139 G CA -0.899 43.831 45.100 -0.618 0.000 0.837 139 G HN 0.557 nan 8.290 nan 0.000 0.505 140 H N 0.507 119.512 119.070 -0.108 0.000 2.732 140 H HA 0.274 4.833 4.556 0.004 0.000 0.351 140 H C 0.754 176.119 175.328 0.061 0.000 1.090 140 H CA 0.364 56.415 56.048 0.005 0.000 1.431 140 H CB 1.514 31.282 29.762 0.009 0.000 1.447 140 H HN 0.362 nan 8.280 nan 0.000 0.582 144 D N 0.921 121.133 120.400 -0.315 0.000 2.328 144 D HA 0.107 4.750 4.640 0.004 0.000 0.226 144 D C 1.152 177.345 176.300 -0.178 0.000 1.066 144 D CA 1.053 54.796 54.000 -0.428 0.000 0.861 144 D CB 0.264 40.514 40.800 -0.917 0.000 0.912 144 D HN 0.318 nan 8.370 nan 0.000 0.521 145 G N 0.448 109.199 108.800 -0.081 0.000 2.176 145 G HA2 -0.306 3.657 3.960 0.004 0.000 0.253 145 G HA3 -0.306 3.657 3.960 0.004 0.000 0.253 145 G C 0.487 175.430 174.900 0.071 0.000 0.979 145 G CA 0.550 45.644 45.100 -0.009 0.000 0.641 145 G HN 0.786 nan 8.290 nan 0.000 0.530 149 G N 0.754 109.678 108.800 0.206 0.000 2.442 149 G HA2 -0.275 3.688 3.960 0.004 0.000 0.219 149 G HA3 -0.275 3.688 3.960 0.004 0.000 0.219 149 G C 1.706 176.621 174.900 0.026 0.000 1.141 149 G CA 1.570 46.726 45.100 0.093 0.000 0.763 149 G HN 0.421 nan 8.290 nan 0.000 0.554 150 S N 0.351 116.075 115.700 0.042 0.000 2.515 150 S HA 0.117 4.590 4.470 0.004 0.000 0.231 150 S C 2.201 176.728 174.600 -0.120 0.000 0.987 150 S CA 0.488 58.656 58.200 -0.053 0.000 0.936 150 S CB -0.250 62.961 63.200 0.019 0.000 0.766 150 S HN 0.318 nan 8.310 nan 0.000 0.528 151 L N 0.890 122.068 121.223 -0.076 0.000 2.191 151 L HA -0.084 4.259 4.340 0.004 0.000 0.212 151 L C 2.490 179.276 176.870 -0.140 0.000 1.103 151 L CA 1.203 55.965 54.840 -0.129 0.000 0.769 151 L CB -0.586 41.344 42.059 -0.216 0.000 0.908 151 L HN 0.368 nan 8.230 nan 0.000 0.438 152 K N 0.403 120.719 120.400 -0.141 0.000 2.160 152 K HA -0.140 4.182 4.320 0.004 0.000 0.206 152 K C 0.927 177.404 176.600 -0.205 0.000 1.047 152 K CA 0.983 57.185 56.287 -0.143 0.000 0.930 152 K CB -0.166 32.262 32.500 -0.121 0.000 0.720 152 K HN 0.350 nan 8.250 nan 0.000 0.450 156 D N 1.091 121.587 120.400 0.160 0.000 2.249 156 D HA 0.131 4.774 4.640 0.004 0.000 0.246 156 D C 1.022 177.484 176.300 0.271 0.000 1.114 156 D CA -0.028 54.077 54.000 0.175 0.000 0.854 156 D CB 1.644 42.508 40.800 0.106 0.000 1.132 156 D HN 0.202 nan 8.370 nan 0.000 0.461 157 E N 2.603 122.952 120.200 0.247 0.000 2.077 157 E HA -0.235 4.118 4.350 0.004 0.000 0.193 157 E C 1.385 178.056 176.600 0.118 0.000 0.989 157 E CA 0.787 57.284 56.400 0.160 0.000 0.800 157 E CB 0.171 29.993 29.700 0.204 0.000 0.746 157 E HN 0.580 nan 8.360 nan 0.000 0.452 158 E N 0.114 120.398 120.200 0.141 0.000 2.085 158 E HA -0.208 4.144 4.350 0.004 0.000 0.194 158 E C 1.851 178.548 176.600 0.162 0.000 0.994 158 E CA 1.031 57.503 56.400 0.121 0.000 0.801 158 E CB -0.311 29.455 29.700 0.111 0.000 0.743 158 E HN 0.349 nan 8.360 nan 0.000 0.453 159 F N 0.560 120.561 119.950 0.086 0.000 2.102 159 F HA -0.115 4.415 4.527 0.004 0.000 0.298 159 F C 1.273 177.163 175.800 0.149 0.000 1.105 159 F CA 0.813 58.876 58.000 0.105 0.000 1.239 159 F CB -0.337 38.647 39.000 -0.027 0.000 0.991 159 F HN -0.005 nan 8.300 nan 0.000 0.474 163 H N 1.122 119.887 119.070 -0.508 0.000 2.716 163 H HA 0.515 5.074 4.556 0.004 0.000 0.230 163 H C 1.042 176.104 175.328 -0.442 0.000 1.401 163 H CA -0.617 55.131 56.048 -0.499 0.000 1.168 163 H CB 0.448 29.768 29.762 -0.737 0.000 1.935 163 H HN 0.030 nan 8.280 nan 0.000 0.538 164 R N 0.351 120.628 120.500 -0.372 0.000 2.276 164 R HA 0.093 4.436 4.340 0.004 0.000 0.196 164 R C 0.404 176.547 176.300 -0.262 0.000 0.961 164 R CA 0.165 56.028 56.100 -0.394 0.000 1.024 164 R CB 0.436 30.512 30.300 -0.374 0.000 0.940 164 R HN 0.259 nan 8.270 nan 0.000 0.480 165 K N 0.862 121.113 120.400 -0.248 0.000 2.292 165 K HA 0.412 4.735 4.320 0.004 0.000 0.257 165 K C -1.211 175.178 176.600 -0.350 0.000 0.940 165 K CA -0.476 55.644 56.287 -0.279 0.000 0.811 165 K CB 1.030 33.369 32.500 -0.267 0.000 1.120 165 K HN -0.200 nan 8.250 nan 0.000 0.428 166 L N 2.989 123.962 121.223 -0.417 0.000 2.303 166 L HA 0.511 4.853 4.340 0.004 0.000 0.256 166 L C -1.440 175.073 176.870 -0.595 0.000 1.034 166 L CA -0.807 53.795 54.840 -0.397 0.000 0.832 166 L CB 1.426 43.411 42.059 -0.124 0.000 1.403 166 L HN 0.503 nan 8.230 nan 0.000 0.419 167 Y N 0.261 120.661 120.300 0.166 0.000 2.341 167 Y HA 0.556 5.109 4.550 0.005 0.000 0.338 167 Y C -1.071 175.031 175.900 0.335 0.000 0.965 167 Y CA -0.603 57.633 58.100 0.226 0.000 1.108 167 Y CB 1.510 40.082 38.460 0.185 0.000 1.180 167 Y HN 0.361 nan 8.280 nan 0.000 0.458 168 Y N 2.717 123.224 120.300 0.346 0.000 2.331 168 Y HA 0.578 5.130 4.550 0.005 0.000 0.334 168 Y C -1.536 174.611 175.900 0.412 0.000 0.960 168 Y CA -1.695 56.601 58.100 0.327 0.000 1.130 168 Y CB 1.369 39.975 38.460 0.244 0.000 1.164 168 Y HN 0.667 nan 8.280 nan 0.000 0.458 169 D N 3.109 123.484 120.400 -0.042 0.000 2.498 169 D HA 0.455 5.098 4.640 0.004 0.000 0.247 169 D C -0.509 175.597 176.300 -0.324 0.000 1.070 169 D CA -0.340 53.635 54.000 -0.042 0.000 0.842 169 D CB 1.812 42.820 40.800 0.346 0.000 1.361 169 D HN 0.632 nan 8.370 nan 0.000 0.484 170 T N -1.076 113.277 114.554 -0.335 0.000 2.922 170 T HA 0.347 4.699 4.350 0.004 0.000 0.281 170 T C 1.437 175.706 174.700 -0.718 0.000 1.005 170 T CA -0.840 61.002 62.100 -0.430 0.000 0.982 170 T CB 0.522 69.300 68.868 -0.150 0.000 1.158 170 T HN 0.274 nan 8.240 nan 0.000 0.566 171 L N -0.758 119.855 121.223 -1.017 0.000 2.189 171 L HA -0.043 4.299 4.340 0.004 0.000 0.214 171 L C 1.728 178.095 176.870 -0.839 0.000 1.097 171 L CA 1.569 55.657 54.840 -1.253 0.000 0.764 171 L CB -0.659 40.511 42.059 -1.483 0.000 0.900 171 L HN 0.575 nan 8.230 nan 0.000 0.436 172 F N -1.625 118.255 119.950 -0.118 0.000 2.712 172 F HA 0.293 4.822 4.527 0.004 0.000 0.297 172 F C 0.904 176.683 175.800 -0.036 0.000 1.114 172 F CA -0.417 57.563 58.000 -0.032 0.000 1.305 172 F CB 0.437 39.434 39.000 -0.005 0.000 1.086 172 F HN -0.063 nan 8.300 nan 0.000 0.599 173 E N -0.850 119.383 120.200 0.056 0.000 2.388 173 E HA 0.535 4.888 4.350 0.004 0.000 0.280 173 E C -0.969 175.431 176.600 -0.333 0.000 1.019 173 E CA -0.681 55.638 56.400 -0.135 0.000 0.806 173 E CB 1.743 31.343 29.700 -0.166 0.000 1.246 173 E HN 0.073 nan 8.360 nan 0.000 0.443 174 G N 1.641 110.196 108.800 -0.409 0.000 2.371 174 G HA2 0.598 4.561 3.960 0.004 0.000 0.326 174 G HA3 0.598 4.561 3.960 0.004 0.000 0.326 174 G C -1.594 172.989 174.900 -0.528 0.000 1.127 174 G CA -0.162 44.756 45.100 -0.303 0.000 0.885 174 G HN 0.304 nan 8.290 nan 0.000 0.477 175 Y N -0.116 120.276 120.300 0.154 0.000 2.524 175 Y HA 0.379 4.932 4.550 0.005 0.000 0.347 175 Y C -0.594 175.449 175.900 0.239 0.000 1.005 175 Y CA -1.081 57.139 58.100 0.201 0.000 1.025 175 Y CB 2.512 41.136 38.460 0.274 0.000 1.275 175 Y HN 0.347 nan 8.280 nan 0.000 0.460 176 D N 2.438 123.042 120.400 0.340 0.000 2.168 176 D HA 0.503 5.146 4.640 0.004 0.000 0.246 176 D C -0.815 175.570 176.300 0.143 0.000 1.050 176 D CA -0.247 53.873 54.000 0.200 0.000 0.857 176 D CB 1.519 42.410 40.800 0.151 0.000 1.169 176 D HN 0.358 nan 8.370 nan 0.000 0.453 177 L N 1.277 122.516 121.223 0.027 0.000 2.317 177 L HA 0.422 4.765 4.340 0.004 0.000 0.281 177 L C 0.364 177.212 176.870 -0.038 0.000 1.024 177 L CA -0.700 54.154 54.840 0.022 0.000 0.810 177 L CB 1.646 43.705 42.059 -0.001 0.000 1.240 177 L HN 0.273 nan 8.230 nan 0.000 0.427 178 E N 2.595 122.810 120.200 0.025 0.000 2.145 178 E HA 0.325 4.677 4.350 0.004 0.000 0.262 178 E C -1.188 175.460 176.600 0.080 0.000 0.883 178 E CA -0.691 55.719 56.400 0.017 0.000 0.748 178 E CB 1.810 31.537 29.700 0.046 0.000 1.140 178 E HN 0.332 nan 8.360 nan 0.000 0.417 179 V N 6.344 126.240 119.914 -0.030 0.000 2.585 179 V HA -0.025 4.097 4.120 0.004 0.000 0.296 179 V C 0.577 176.745 176.094 0.123 0.000 1.035 179 V CA 0.635 62.912 62.300 -0.038 0.000 1.084 179 V CB 0.023 31.750 31.823 -0.161 0.000 0.953 179 V HN 0.701 nan 8.190 nan 0.000 0.483 180 F N 1.776 121.812 119.950 0.144 0.000 2.831 180 F HA 0.577 5.106 4.527 0.004 0.000 0.334 180 F C 0.492 176.453 175.800 0.268 0.000 1.071 180 F CA -0.178 57.938 58.000 0.192 0.000 1.172 180 F CB 0.366 39.426 39.000 0.100 0.000 1.054 180 F HN 0.394 nan 8.300 nan 0.000 0.572 181 S N 0.843 116.447 115.700 -0.161 0.000 2.543 181 S HA 0.785 5.257 4.470 0.004 0.000 0.271 181 S C -1.611 172.985 174.600 -0.006 0.000 1.148 181 S CA -0.442 57.765 58.200 0.011 0.000 0.914 181 S CB 1.689 64.899 63.200 0.017 0.000 1.096 181 S HN 0.116 nan 8.310 nan 0.000 0.471 182 V N 5.293 125.224 119.914 0.028 0.000 2.808 182 V HA 0.767 4.889 4.120 0.004 0.000 0.308 182 V C -1.423 174.611 176.094 -0.100 0.000 1.099 182 V CA -0.713 61.510 62.300 -0.129 0.000 0.920 182 V CB 1.318 33.145 31.823 0.007 0.000 1.014 182 V HN 0.972 nan 8.190 nan 0.000 0.425 183 Y N 0.550 120.744 120.300 -0.177 0.000 2.677 183 Y HA 0.824 5.377 4.550 0.005 0.000 0.334 183 Y C -0.368 175.406 175.900 -0.210 0.000 1.196 183 Y CA -1.021 56.958 58.100 -0.202 0.000 1.059 183 Y CB 1.314 39.662 38.460 -0.187 0.000 1.315 183 Y HN 0.626 nan 8.280 nan 0.000 0.455 184 T N -0.707 113.854 114.554 0.012 0.000 2.895 184 T HA 0.672 5.025 4.350 0.004 0.000 0.283 184 T C -0.099 174.584 174.700 -0.030 0.000 1.014 184 T CA -0.213 61.850 62.100 -0.062 0.000 1.037 184 T CB 1.517 70.340 68.868 -0.075 0.000 1.006 184 T HN 1.085 nan 8.240 nan 0.000 0.468 185 T N -1.461 113.026 114.554 -0.111 0.000 2.944 185 T HA 0.489 4.841 4.350 0.004 0.000 0.284 185 T C 1.293 175.948 174.700 -0.075 0.000 1.010 185 T CA -0.144 61.866 62.100 -0.149 0.000 1.025 185 T CB 1.166 69.855 68.868 -0.298 0.000 1.079 185 T HN 0.809 nan 8.240 nan 0.000 0.516 186 T N -2.014 112.519 114.554 -0.036 0.000 3.060 186 T HA 0.278 4.631 4.350 0.004 0.000 0.249 186 T C 0.948 175.655 174.700 0.012 0.000 1.079 186 T CA 0.377 62.472 62.100 -0.008 0.000 1.013 186 T CB -0.453 68.419 68.868 0.007 0.000 0.975 186 T HN 1.041 nan 8.240 nan 0.000 0.518 187 T N -1.495 113.070 114.554 0.018 0.000 2.887 187 T HA 0.471 4.824 4.350 0.004 0.000 0.292 187 T C -0.652 173.967 174.700 -0.134 0.000 1.087 187 T CA -0.714 61.395 62.100 0.014 0.000 1.009 187 T CB 1.881 70.859 68.868 0.183 0.000 1.203 187 T HN -0.212 nan 8.240 nan 0.000 0.518 188 D N 0.003 120.152 120.400 -0.419 0.000 2.336 188 D HA 0.181 4.824 4.640 0.004 0.000 0.229 188 D C -0.252 175.525 176.300 -0.872 0.000 1.061 188 D CA 0.390 53.993 54.000 -0.661 0.000 0.875 188 D CB -0.277 40.015 40.800 -0.847 0.000 0.904 188 D HN 0.518 nan 8.370 nan 0.000 0.525 189 F N -0.026 119.872 119.950 -0.087 0.000 2.928 189 F HA 0.168 4.698 4.527 0.005 0.000 0.337 189 F C -0.120 175.475 175.800 -0.342 0.000 1.259 189 F CA -1.069 56.764 58.000 -0.278 0.000 1.267 189 F CB -0.311 38.678 39.000 -0.017 0.000 0.986 189 F HN -0.190 nan 8.300 nan 0.000 0.507 190 Y N 1.378 121.486 120.300 -0.321 0.000 2.535 190 Y HA 0.376 4.927 4.550 0.003 0.000 0.349 190 Y C -0.952 174.843 175.900 -0.175 0.000 0.992 190 Y CA -1.209 56.816 58.100 -0.125 0.000 1.248 190 Y CB -0.148 38.308 38.460 -0.006 0.000 1.124 190 Y HN 0.163 nan 8.280 nan 0.000 0.520 191 Y N 6.498 126.714 120.300 -0.139 0.000 2.328 191 Y HA 0.450 5.002 4.550 0.003 0.000 0.337 191 Y C -0.139 175.648 175.900 -0.188 0.000 1.008 191 Y CA -0.798 57.256 58.100 -0.076 0.000 1.129 191 Y CB 0.947 39.416 38.460 0.015 0.000 1.185 191 Y HN 0.359 nan 8.280 nan 0.000 0.476 192 I N 3.176 123.819 120.570 0.121 0.000 2.339 192 I HA 0.222 4.395 4.170 0.004 0.000 0.290 192 I C -0.165 176.004 176.117 0.086 0.000 0.994 192 I CA -0.851 60.540 61.300 0.151 0.000 1.191 192 I CB 1.438 39.608 38.000 0.284 0.000 1.343 192 I HN 0.543 nan 8.210 nan 0.000 0.458 193 E N 3.694 123.875 120.200 -0.032 0.000 2.354 193 E HA 0.171 4.523 4.350 0.004 0.000 0.269 193 E C 0.702 177.015 176.600 -0.477 0.000 1.036 193 E CA -0.019 56.167 56.400 -0.357 0.000 0.876 193 E CB 1.056 30.395 29.700 -0.602 0.000 1.009 193 E HN 0.709 nan 8.360 nan 0.000 0.416 194 T N -0.684 113.566 114.554 -0.506 0.000 2.955 194 T HA 0.231 4.584 4.350 0.004 0.000 0.251 194 T C -0.266 174.117 174.700 -0.529 0.000 1.002 194 T CA -0.313 61.570 62.100 -0.362 0.000 0.970 194 T CB 0.151 68.899 68.868 -0.199 0.000 1.091 194 T HN 0.269 nan 8.240 nan 0.000 0.495 195 D N 1.048 121.004 120.400 -0.739 0.000 2.308 195 D HA 0.603 5.245 4.640 0.004 0.000 0.242 195 D C -1.426 174.404 176.300 -0.784 0.000 1.059 195 D CA -0.416 53.258 54.000 -0.544 0.000 0.830 195 D CB 1.079 41.694 40.800 -0.308 0.000 1.161 195 D HN 0.245 nan 8.370 nan 0.000 0.494 196 F N 0.403 120.278 119.950 -0.126 0.000 2.529 196 F HA 0.200 4.729 4.527 0.004 0.000 0.320 196 F C 1.583 177.353 175.800 -0.049 0.000 1.118 196 F CA -0.879 57.075 58.000 -0.077 0.000 0.915 196 F CB 1.965 40.928 39.000 -0.061 0.000 1.161 196 F HN 0.239 nan 8.300 nan 0.000 0.445 197 S N 0.129 115.905 115.700 0.127 0.000 2.522 197 S HA 0.153 4.626 4.470 0.004 0.000 0.227 197 S C 0.394 175.042 174.600 0.081 0.000 0.986 197 S CA 0.581 58.822 58.200 0.069 0.000 0.929 197 S CB -0.388 62.838 63.200 0.043 0.000 0.769 197 S HN 0.698 nan 8.310 nan 0.000 0.529 198 S N -0.739 115.035 115.700 0.123 0.000 2.615 198 S HA 0.428 4.900 4.470 0.004 0.000 0.268 198 S C -0.734 173.936 174.600 0.117 0.000 1.146 198 S CA -0.584 57.673 58.200 0.094 0.000 0.818 198 S CB 0.483 63.728 63.200 0.074 0.000 1.111 198 S HN -0.079 nan 8.310 nan 0.000 0.465 199 D N 1.453 121.905 120.400 0.086 0.000 2.144 199 D HA 0.023 4.666 4.640 0.004 0.000 0.199 199 D C 1.777 178.134 176.300 0.095 0.000 0.984 199 D CA 1.994 56.054 54.000 0.100 0.000 0.834 199 D CB -0.541 40.299 40.800 0.067 0.000 0.955 199 D HN 0.655 nan 8.370 nan 0.000 0.465 200 T N 0.224 114.822 114.554 0.072 0.000 2.708 200 T HA -0.174 4.178 4.350 0.004 0.000 0.266 200 T C 1.808 176.554 174.700 0.076 0.000 1.037 200 T CA 1.427 63.560 62.100 0.055 0.000 1.146 200 T CB -0.190 68.707 68.868 0.047 0.000 0.865 200 T HN 0.288 nan 8.240 nan 0.000 0.435 201 E N -0.228 120.046 120.200 0.124 0.000 2.077 201 E HA -0.190 4.162 4.350 0.004 0.000 0.193 201 E C 2.033 178.767 176.600 0.224 0.000 0.989 201 E CA 0.981 57.496 56.400 0.191 0.000 0.800 201 E CB -0.250 29.595 29.700 0.242 0.000 0.746 201 E HN 0.563 nan 8.360 nan 0.000 0.452 202 Y N 1.395 121.668 120.300 -0.046 0.000 2.181 202 Y HA -0.181 4.371 4.550 0.004 0.000 0.288 202 Y C 2.294 178.102 175.900 -0.154 0.000 1.146 202 Y CA 2.059 59.909 58.100 -0.417 0.000 1.164 202 Y CB -0.700 37.418 38.460 -0.570 0.000 0.982 202 Y HN 0.026 nan 8.280 nan 0.000 0.515 203 T N -0.964 113.490 114.554 -0.167 0.000 2.720 203 T HA -0.249 4.104 4.350 0.004 0.000 0.268 203 T C 2.204 176.825 174.700 -0.132 0.000 1.037 203 T CA 1.764 63.744 62.100 -0.199 0.000 1.144 203 T CB -0.694 68.120 68.868 -0.091 0.000 0.864 203 T HN 0.389 nan 8.240 nan 0.000 0.444 204 S N 0.355 116.042 115.700 -0.023 0.000 2.368 204 S HA -0.108 4.365 4.470 0.004 0.000 0.225 204 S C 1.734 176.358 174.600 0.040 0.000 1.030 204 S CA 1.182 59.393 58.200 0.019 0.000 0.999 204 S CB -0.545 62.700 63.200 0.075 0.000 0.844 204 S HN 0.508 nan 8.310 nan 0.000 0.459 205 F N 2.059 121.973 119.950 -0.060 0.000 2.102 205 F HA -0.043 4.486 4.527 0.003 0.000 0.298 205 F C 1.790 177.516 175.800 -0.123 0.000 1.105 205 F CA 1.588 59.579 58.000 -0.015 0.000 1.239 205 F CB -0.513 38.565 39.000 0.130 0.000 0.991 205 F HN 0.186 nan 8.300 nan 0.000 0.474 206 L N 0.198 121.192 121.223 -0.381 0.000 2.017 206 L HA -0.213 4.129 4.340 0.004 0.000 0.208 206 L C 2.463 179.140 176.870 -0.321 0.000 1.073 206 L CA 1.844 56.400 54.840 -0.473 0.000 0.745 206 L CB -0.897 40.867 42.059 -0.492 0.000 0.894 206 L HN 0.189 nan 8.230 nan 0.000 0.432 207 E N 0.071 120.134 120.200 -0.230 0.000 2.085 207 E HA -0.290 4.063 4.350 0.004 0.000 0.194 207 E C 2.165 178.679 176.600 -0.144 0.000 0.994 207 E CA 1.381 57.689 56.400 -0.153 0.000 0.801 207 E CB -0.032 29.604 29.700 -0.107 0.000 0.743 207 E HN 0.327 nan 8.360 nan 0.000 0.453 208 K N 1.165 121.463 120.400 -0.169 0.000 2.002 208 K HA -0.161 4.161 4.320 0.004 0.000 0.209 208 K C 2.293 178.773 176.600 -0.200 0.000 1.048 208 K CA 1.637 57.833 56.287 -0.152 0.000 0.930 208 K CB -0.217 32.217 32.500 -0.110 0.000 0.714 208 K HN 0.231 nan 8.250 nan 0.000 0.438 209 I N -1.488 118.894 120.570 -0.314 0.000 2.546 209 I HA -0.192 3.981 4.170 0.004 0.000 0.255 209 I C 1.852 177.946 176.117 -0.038 0.000 1.163 209 I CA 0.998 62.150 61.300 -0.246 0.000 1.457 209 I CB -0.320 37.322 38.000 -0.598 0.000 1.092 209 I HN 0.192 nan 8.210 nan 0.000 0.434 210 Q N 1.269 121.060 119.800 -0.014 0.000 2.083 210 Q HA -0.225 4.118 4.340 0.004 0.000 0.198 210 Q C 2.163 178.174 176.000 0.019 0.000 0.969 210 Q CA 1.890 57.749 55.803 0.092 0.000 0.838 210 Q CB -0.129 28.638 28.738 0.047 0.000 0.900 210 Q HN 0.561 nan 8.270 nan 0.000 0.436 211 E N 1.385 121.554 120.200 -0.051 0.000 2.110 211 E HA -0.194 4.158 4.350 0.004 0.000 0.193 211 E C 1.616 178.152 176.600 -0.107 0.000 0.988 211 E CA 1.228 57.587 56.400 -0.070 0.000 0.804 211 E CB 0.067 29.719 29.700 -0.080 0.000 0.745 211 E HN 0.075 nan 8.360 nan 0.000 0.458 212 K N 0.072 120.364 120.400 -0.180 0.000 2.365 212 K HA 0.033 4.355 4.320 0.004 0.000 0.199 212 K C 0.406 176.899 176.600 -0.178 0.000 1.045 212 K CA 0.327 56.421 56.287 -0.323 0.000 0.962 212 K CB -0.029 32.009 32.500 -0.770 0.000 0.759 212 K HN 0.016 nan 8.250 nan 0.000 0.469 213 S N 0.540 116.231 115.700 -0.015 0.000 2.552 213 S HA 0.001 4.474 4.470 0.004 0.000 0.289 213 S C 1.188 175.717 174.600 -0.119 0.000 1.304 213 S CA -0.333 57.898 58.200 0.052 0.000 1.063 213 S CB 0.439 63.694 63.200 0.092 0.000 0.848 213 S HN 0.263 nan 8.310 nan 0.000 0.499 214 L N 3.798 124.850 121.223 -0.285 0.000 2.275 214 L HA 0.014 4.356 4.340 0.004 0.000 0.215 214 L C -0.462 175.970 176.870 -0.730 0.000 1.119 214 L CA 0.798 55.283 54.840 -0.592 0.000 0.790 214 L CB -0.189 41.315 42.059 -0.925 0.000 0.919 214 L HN 0.654 nan 8.230 nan 0.000 0.443 215 Y N -1.041 119.123 120.300 -0.227 0.000 2.373 215 Y HA 0.351 4.905 4.550 0.006 0.000 0.336 215 Y C 0.079 175.940 175.900 -0.065 0.000 0.979 215 Y CA -1.411 56.563 58.100 -0.210 0.000 1.080 215 Y CB 0.990 39.161 38.460 -0.481 0.000 1.190 215 Y HN -0.211 nan 8.280 nan 0.000 0.446 216 K N 2.038 122.514 120.400 0.126 0.000 2.350 216 K HA 0.458 4.780 4.320 0.004 0.000 0.279 216 K C -0.643 176.055 176.600 0.164 0.000 1.027 216 K CA 0.209 56.565 56.287 0.116 0.000 0.969 216 K CB 0.528 33.070 32.500 0.070 0.000 0.954 216 K HN 0.772 nan 8.250 nan 0.000 0.474 217 T N 2.365 117.023 114.554 0.174 0.000 2.916 217 T HA 0.161 4.514 4.350 0.004 0.000 0.292 217 T C -0.121 174.646 174.700 0.112 0.000 1.055 217 T CA -0.826 61.385 62.100 0.184 0.000 1.009 217 T CB 1.395 70.434 68.868 0.284 0.000 1.118 217 T HN 0.519 nan 8.240 nan 0.000 0.497 218 D N 1.105 121.555 120.400 0.083 0.000 2.349 218 D HA 0.043 4.686 4.640 0.004 0.000 0.215 218 D C 0.518 176.830 176.300 0.021 0.000 1.016 218 D CA 0.493 54.518 54.000 0.041 0.000 0.870 218 D CB 0.037 40.854 40.800 0.028 0.000 0.917 218 D HN 0.435 nan 8.370 nan 0.000 0.524 219 T N 1.552 116.132 114.554 0.043 0.000 2.866 219 T HA 0.028 4.381 4.350 0.004 0.000 0.293 219 T C 0.509 175.156 174.700 -0.088 0.000 1.005 219 T CA 0.438 62.539 62.100 0.002 0.000 1.162 219 T CB 0.521 69.430 68.868 0.069 0.000 0.968 219 T HN -0.073 nan 8.240 nan 0.000 0.530 220 T N 4.223 118.717 114.554 -0.100 0.000 2.761 220 T HA 0.434 4.786 4.350 0.004 0.000 0.296 220 T C 0.036 174.603 174.700 -0.220 0.000 0.934 220 T CA -0.559 61.459 62.100 -0.135 0.000 1.091 220 T CB 0.391 69.210 68.868 -0.083 0.000 0.896 220 T HN 0.394 nan 8.240 nan 0.000 0.515 221 V N 4.234 123.966 119.914 -0.303 0.000 2.524 221 V HA 0.635 4.757 4.120 0.004 0.000 0.297 221 V C 0.285 176.213 176.094 -0.277 0.000 1.035 221 V CA -0.981 61.095 62.300 -0.372 0.000 0.867 221 V CB 1.434 32.806 31.823 -0.752 0.000 1.004 221 V HN 1.090 nan 8.190 nan 0.000 0.426 222 T N 1.166 115.609 114.554 -0.185 0.000 2.742 222 T HA 0.732 5.084 4.350 0.004 0.000 0.282 222 T C 1.170 175.817 174.700 -0.088 0.000 1.025 222 T CA -0.015 61.995 62.100 -0.149 0.000 1.020 222 T CB 2.001 70.817 68.868 -0.088 0.000 1.317 222 T HN 0.701 nan 8.240 nan 0.000 0.538 223 A N -0.137 122.661 122.820 -0.037 0.000 2.125 223 A HA 0.228 4.551 4.320 0.004 0.000 0.219 223 A C 2.210 179.902 177.584 0.181 0.000 1.156 223 A CA 1.663 53.783 52.037 0.139 0.000 0.671 223 A CB -1.545 17.522 19.000 0.112 0.000 0.794 223 A HN 1.123 nan 8.150 nan 0.000 0.459 224 G N -0.765 108.084 108.800 0.082 0.000 2.484 224 G HA2 0.038 4.001 3.960 0.004 0.000 0.218 224 G HA3 0.038 4.001 3.960 0.004 0.000 0.218 224 G C 0.199 175.145 174.900 0.076 0.000 1.130 224 G CA 0.453 45.590 45.100 0.061 0.000 0.784 224 G HN 0.458 nan 8.290 nan 0.000 0.543 225 D N -0.158 120.305 120.400 0.104 0.000 2.332 225 D HA 0.458 5.100 4.640 0.004 0.000 0.252 225 D C 0.117 176.515 176.300 0.164 0.000 1.050 225 D CA -0.094 53.961 54.000 0.092 0.000 0.970 225 D CB 1.186 42.001 40.800 0.026 0.000 1.141 225 D HN 0.175 nan 8.370 nan 0.000 0.485 226 Q N -0.037 119.834 119.800 0.117 0.000 2.351 226 Q HA 0.715 5.058 4.340 0.004 0.000 0.273 226 Q C -0.324 175.766 176.000 0.150 0.000 1.077 226 Q CA -0.849 55.028 55.803 0.123 0.000 0.843 226 Q CB 2.796 31.554 28.738 0.034 0.000 1.367 226 Q HN 0.500 nan 8.270 nan 0.000 0.449 227 I N -2.977 117.708 120.570 0.192 0.000 3.145 227 I HA 0.813 4.985 4.170 0.004 0.000 0.313 227 I C -1.112 175.072 176.117 0.111 0.000 1.122 227 I CA -1.294 60.141 61.300 0.225 0.000 0.987 227 I CB 1.970 40.214 38.000 0.407 0.000 1.236 227 I HN 0.297 nan 8.210 nan 0.000 0.453 228 V N 1.482 121.432 119.914 0.060 0.000 2.540 228 V HA 0.514 4.636 4.120 0.004 0.000 0.302 228 V C -0.243 175.829 176.094 -0.036 0.000 1.035 228 V CA -0.269 61.980 62.300 -0.086 0.000 0.873 228 V CB 1.987 33.639 31.823 -0.285 0.000 0.992 228 V HN 0.895 nan 8.190 nan 0.000 0.428 229 T N 6.119 120.638 114.554 -0.057 0.000 2.797 229 T HA 0.669 5.022 4.350 0.004 0.000 0.279 229 T C -0.478 174.048 174.700 -0.289 0.000 0.991 229 T CA -0.331 61.692 62.100 -0.129 0.000 0.979 229 T CB 0.936 69.831 68.868 0.044 0.000 0.943 229 T HN 0.372 nan 8.240 nan 0.000 0.444 230 L N 2.509 123.495 121.223 -0.396 0.000 2.307 230 L HA 0.725 5.068 4.340 0.004 0.000 0.284 230 L C 0.249 176.875 176.870 -0.408 0.000 1.023 230 L CA -0.728 53.852 54.840 -0.433 0.000 0.810 230 L CB 1.692 43.334 42.059 -0.695 0.000 1.231 230 L HN 0.548 nan 8.230 nan 0.000 0.423 231 S N 1.184 116.732 115.700 -0.254 0.000 2.557 231 S HA 0.594 5.067 4.470 0.004 0.000 0.291 231 S C -0.076 174.564 174.600 0.065 0.000 1.116 231 S CA -0.568 57.549 58.200 -0.138 0.000 0.992 231 S CB 1.524 64.677 63.200 -0.077 0.000 1.028 231 S HN 0.735 nan 8.310 nan 0.000 0.484 242 G N 0.188 108.951 108.800 -0.062 0.000 2.484 242 G HA2 0.450 4.413 3.960 0.004 0.000 0.685 242 G HA3 0.450 4.413 3.960 0.004 0.000 0.685 242 G C -1.169 173.690 174.900 -0.067 0.000 1.294 242 G CA -0.490 44.572 45.100 -0.064 0.000 0.879 242 G HN 1.005 nan 8.290 nan 0.000 0.646 243 R N -0.793 119.656 120.500 -0.085 0.000 2.837 243 R HA 0.679 5.022 4.340 0.004 0.000 0.271 243 R C -0.975 175.244 176.300 -0.134 0.000 0.993 243 R CA -1.039 55.011 56.100 -0.082 0.000 0.931 243 R CB 2.309 32.579 30.300 -0.051 0.000 1.206 243 R HN 0.599 nan 8.270 nan 0.000 0.474 244 L N 1.895 123.035 121.223 -0.139 0.000 2.289 244 L HA 0.473 4.815 4.340 0.004 0.000 0.285 244 L C -1.139 175.540 176.870 -0.318 0.000 1.049 244 L CA -0.268 54.442 54.840 -0.216 0.000 0.804 244 L CB 1.779 43.737 42.059 -0.167 0.000 1.195 244 L HN 0.321 nan 8.230 nan 0.000 0.428 245 V N 5.561 125.153 119.914 -0.537 0.000 2.638 245 V HA 0.585 4.708 4.120 0.004 0.000 0.306 245 V C -0.651 174.935 176.094 -0.847 0.000 1.052 245 V CA -0.710 61.153 62.300 -0.728 0.000 0.885 245 V CB 1.974 33.245 31.823 -0.919 0.000 0.999 245 V HN 0.515 nan 8.190 nan 0.000 0.424 246 V N 4.196 123.675 119.914 -0.725 0.000 2.604 246 V HA 0.583 4.705 4.120 0.004 0.000 0.305 246 V C -0.742 174.926 176.094 -0.710 0.000 1.043 246 V CA -0.638 61.307 62.300 -0.591 0.000 0.888 246 V CB 1.949 33.538 31.823 -0.390 0.000 0.995 246 V HN 0.854 nan 8.190 nan 0.000 0.429 247 H N 2.704 121.509 119.070 -0.441 0.000 2.495 247 H HA 0.835 5.393 4.556 0.004 0.000 0.348 247 H C -0.226 174.694 175.328 -0.679 0.000 1.113 247 H CA -0.385 55.340 56.048 -0.539 0.000 1.195 247 H CB 2.325 31.669 29.762 -0.696 0.000 1.521 247 H HN 0.806 nan 8.280 nan 0.000 0.509 248 A N 2.629 125.358 122.820 -0.153 0.000 2.475 248 A HA 0.369 4.692 4.320 0.004 0.000 0.301 248 A C -0.412 177.381 177.584 0.348 0.000 1.059 248 A CA -0.900 51.180 52.037 0.072 0.000 0.710 248 A CB 1.865 20.854 19.000 -0.018 0.000 1.288 248 A HN 0.643 nan 8.150 nan 0.000 0.408 249 K N 1.484 122.147 120.400 0.438 0.000 2.322 249 K HA 0.371 4.693 4.320 0.004 0.000 0.283 249 K C -0.940 175.750 176.600 0.150 0.000 1.042 249 K CA -0.306 56.135 56.287 0.256 0.000 0.958 249 K CB 0.442 33.023 32.500 0.134 0.000 0.984 249 K HN 0.635 nan 8.250 nan 0.000 0.473 250 L N 5.996 127.288 121.223 0.115 0.000 2.260 250 L HA 0.316 4.658 4.340 0.004 0.000 0.289 250 L C -1.111 175.842 176.870 0.140 0.000 1.057 250 L CA -0.280 54.614 54.840 0.089 0.000 0.811 250 L CB 1.342 43.382 42.059 -0.032 0.000 1.184 250 L HN 0.409 nan 8.230 nan 0.000 0.429 251 V N 6.215 126.260 119.914 0.218 0.000 2.531 251 V HA 0.375 4.498 4.120 0.004 0.000 0.301 251 V C -0.108 176.194 176.094 0.347 0.000 1.034 251 V CA -0.875 61.562 62.300 0.227 0.000 0.865 251 V CB 1.708 33.617 31.823 0.143 0.000 0.995 251 V HN 0.874 nan 8.190 nan 0.000 0.424 252 K N 5.589 126.195 120.400 0.343 0.000 2.489 252 K HA 0.168 4.490 4.320 0.004 0.000 0.278 252 K C 0.306 176.967 176.600 0.102 0.000 1.000 252 K CA -0.015 56.407 56.287 0.225 0.000 1.012 252 K CB 0.385 32.979 32.500 0.156 0.000 0.903 252 K HN 0.719 nan 8.250 nan 0.000 0.485 253 R N 2.976 123.482 120.500 0.011 0.000 2.590 253 R HA -0.042 4.301 4.340 0.004 0.000 0.274 253 R C 0.332 176.636 176.300 0.008 0.000 1.061 253 R CA 0.029 56.143 56.100 0.024 0.000 1.081 253 R CB 0.638 30.938 30.300 -0.001 0.000 0.984 253 R HN 0.777 nan 8.270 nan 0.000 0.448 254 Q N 0.000 119.812 119.800 0.020 0.000 2.315 254 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 254 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 254 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 254 Q HN 0.000 nan 8.270 nan 0.000 0.481