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 2ws2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVHYKLTYFN GRGAAEIIRQ VFVLAGQDYE DVRLTHEEWP KHKASMPFGQ DATA SEQUENCE LPVLEVDGKQ LPQSVAIVRY LARKFGYAGK SAWEEAVVDS IADQFKDFLN DATA SEQUENCE EVRPYFKVLL GMDQGDLKAL EKDVFEPARQ KFFTIVTKIL KENKTGYLVG DATA SEQUENCE DSLTFADLYV AEMGFTEHYP KLYDGFPEVK AHAEKVRSNP KLKKWIETRP DATA SEQUENCE ASKF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.070 176.300 -0.383 0.000 1.140 1 M CA 0.000 55.216 55.300 -0.140 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 V N 3.289 123.032 119.914 -0.286 0.000 2.427 2 V HA 0.484 4.688 4.120 0.139 0.000 0.286 2 V C -0.708 175.114 176.094 -0.454 0.000 1.034 2 V CA -0.689 61.381 62.300 -0.382 0.000 0.893 2 V CB 1.267 32.976 31.823 -0.189 0.000 0.982 2 V HN 0.285 nan 8.190 nan 0.000 0.452 3 H N 4.308 123.251 119.070 -0.211 0.000 2.519 3 H HA 0.483 5.122 4.556 0.139 0.000 0.316 3 H C -1.187 173.993 175.328 -0.246 0.000 1.065 3 H CA -0.334 55.638 56.048 -0.127 0.000 1.264 3 H CB 0.824 30.556 29.762 -0.049 0.000 1.413 3 H HN 0.548 nan 8.280 nan 0.000 0.465 4 Y N 1.224 121.663 120.300 0.232 0.000 2.429 4 Y HA 0.341 4.975 4.550 0.139 0.000 0.342 4 Y C 0.522 176.504 175.900 0.137 0.000 1.004 4 Y CA -0.812 57.419 58.100 0.219 0.000 1.075 4 Y CB 2.036 40.685 38.460 0.315 0.000 1.214 4 Y HN 0.418 nan 8.280 nan 0.000 0.455 5 K N 3.089 123.663 120.400 0.289 0.000 2.471 5 K HA 0.622 5.025 4.320 0.139 0.000 0.252 5 K C -2.218 174.514 176.600 0.220 0.000 0.938 5 K CA -0.829 55.573 56.287 0.193 0.000 0.796 5 K CB 1.501 34.066 32.500 0.108 0.000 1.161 5 K HN 0.665 nan 8.250 nan 0.000 0.425 6 L N 3.170 124.534 121.223 0.235 0.000 2.307 6 L HA 0.518 4.941 4.340 0.139 0.000 0.284 6 L C -1.215 175.742 176.870 0.145 0.000 1.023 6 L CA 0.240 55.208 54.840 0.214 0.000 0.810 6 L CB 2.037 44.262 42.059 0.277 0.000 1.231 6 L HN 0.663 nan 8.230 nan 0.000 0.423 7 T N 5.032 119.645 114.554 0.099 0.000 2.791 7 T HA 0.536 4.970 4.350 0.139 0.000 0.288 7 T C -1.498 173.230 174.700 0.046 0.000 0.999 7 T CA -0.173 61.952 62.100 0.041 0.000 0.952 7 T CB 0.647 69.517 68.868 0.002 0.000 0.938 7 T HN 0.498 nan 8.240 nan 0.000 0.444 8 Y N 2.005 122.197 120.300 -0.180 0.000 2.705 8 Y HA 0.599 5.229 4.550 0.134 0.000 0.332 8 Y C -1.256 174.449 175.900 -0.325 0.000 1.221 8 Y CA -2.316 55.593 58.100 -0.318 0.000 1.059 8 Y CB 0.936 39.326 38.460 -0.116 0.000 1.298 8 Y HN 0.595 nan 8.280 nan 0.000 0.459 9 F N 1.656 121.057 119.950 -0.914 0.000 2.480 9 F HA 0.107 4.717 4.527 0.139 0.000 0.319 9 F C 0.730 176.408 175.800 -0.203 0.000 1.230 9 F CA 0.132 57.807 58.000 -0.542 0.000 1.285 9 F CB 0.247 38.867 39.000 -0.634 0.000 1.208 9 F HN 0.465 nan 8.300 nan 0.000 0.579 10 N N 0.351 119.149 118.700 0.164 0.000 2.420 10 N HA 0.461 5.284 4.740 0.139 0.000 0.262 10 N C -0.146 175.470 175.510 0.176 0.000 1.144 10 N CA 0.565 53.705 53.050 0.150 0.000 0.952 10 N CB 0.220 38.776 38.487 0.116 0.000 1.081 10 N HN 0.831 nan 8.380 nan 0.000 0.480 11 G N 2.039 110.974 108.800 0.225 0.000 2.357 11 G HA2 -0.067 3.976 3.960 0.139 0.000 0.289 11 G HA3 -0.067 3.976 3.960 0.139 0.000 0.289 11 G C -0.098 175.005 174.900 0.337 0.000 1.302 11 G CA -0.738 44.508 45.100 0.243 0.000 0.936 11 G HN 0.466 nan 8.290 nan 0.000 0.513 12 R N -0.425 120.256 120.500 0.301 0.000 2.023 12 R HA 0.436 4.859 4.340 0.139 0.000 0.217 12 R C 2.225 178.717 176.300 0.321 0.000 1.255 12 R CA 1.495 57.756 56.100 0.269 0.000 0.981 12 R CB -0.950 29.459 30.300 0.183 0.000 0.853 12 R HN 1.913 nan 8.270 nan 0.000 0.463 13 G N 0.386 109.394 108.800 0.347 0.000 2.651 13 G HA2 -0.419 3.624 3.960 0.139 0.000 0.315 13 G HA3 -0.419 3.624 3.960 0.139 0.000 0.315 13 G C 0.652 175.647 174.900 0.158 0.000 1.258 13 G CA 0.618 45.936 45.100 0.363 0.000 1.002 13 G HN 0.585 nan 8.290 nan 0.000 0.551 14 A N -0.046 122.747 122.820 -0.044 0.000 2.251 14 A HA 0.684 5.087 4.320 0.139 0.000 0.209 14 A C 2.084 179.421 177.584 -0.412 0.000 1.187 14 A CA 1.620 53.560 52.037 -0.161 0.000 0.823 14 A CB -0.298 18.652 19.000 -0.083 0.000 0.846 14 A HN 2.126 nan 8.150 nan 0.000 0.486 15 A N -1.046 121.412 122.820 -0.604 0.000 2.469 15 A HA 0.384 4.788 4.320 0.139 0.000 0.245 15 A C 1.500 179.004 177.584 -0.133 0.000 1.221 15 A CA 0.771 52.550 52.037 -0.430 0.000 0.946 15 A CB 0.057 18.702 19.000 -0.592 0.000 1.049 15 A HN 0.309 nan 8.150 nan 0.000 0.529 16 E N 0.663 120.837 120.200 -0.043 0.000 2.028 16 E HA -0.151 4.283 4.350 0.139 0.000 0.191 16 E C 1.722 178.310 176.600 -0.020 0.000 0.988 16 E CA 1.285 57.730 56.400 0.074 0.000 0.799 16 E CB -0.235 29.556 29.700 0.152 0.000 0.755 16 E HN 0.367 nan 8.360 nan 0.000 0.447 17 I N 1.034 121.515 120.570 -0.150 0.000 2.118 17 I HA -0.290 3.964 4.170 0.139 0.000 0.241 17 I C 2.168 178.133 176.117 -0.254 0.000 1.070 17 I CA 1.452 62.578 61.300 -0.290 0.000 1.327 17 I CB -0.862 36.692 38.000 -0.744 0.000 1.034 17 I HN 0.244 nan 8.210 nan 0.000 0.405 18 I N 0.630 121.062 120.570 -0.230 0.000 2.181 18 I HA -0.403 3.850 4.170 0.139 0.000 0.247 18 I C 2.698 178.666 176.117 -0.248 0.000 1.081 18 I CA 1.569 62.726 61.300 -0.239 0.000 1.340 18 I CB -0.573 37.333 38.000 -0.157 0.000 1.036 18 I HN 0.276 nan 8.210 nan 0.000 0.417 19 R N 0.281 120.673 120.500 -0.181 0.000 2.081 19 R HA -0.203 4.220 4.340 0.139 0.000 0.235 19 R C 2.314 178.351 176.300 -0.439 0.000 1.131 19 R CA 1.432 57.372 56.100 -0.267 0.000 0.960 19 R CB -0.424 29.797 30.300 -0.132 0.000 0.856 19 R HN 0.523 nan 8.270 nan 0.000 0.436 20 Q N 0.238 119.828 119.800 -0.350 0.000 2.050 20 Q HA -0.140 4.283 4.340 0.139 0.000 0.202 20 Q C 2.317 178.092 176.000 -0.374 0.000 0.980 20 Q CA 1.704 57.298 55.803 -0.348 0.000 0.840 20 Q CB -0.212 28.424 28.738 -0.171 0.000 0.898 20 Q HN 0.236 nan 8.270 nan 0.000 0.424 21 V N -0.010 119.680 119.914 -0.372 0.000 2.287 21 V HA -0.285 3.918 4.120 0.139 0.000 0.248 21 V C 1.791 177.585 176.094 -0.501 0.000 1.053 21 V CA 1.790 63.828 62.300 -0.436 0.000 1.027 21 V CB -0.556 31.070 31.823 -0.328 0.000 0.646 21 V HN 0.390 nan 8.190 nan 0.000 0.447 22 F N 0.115 119.749 119.950 -0.527 0.000 2.091 22 F HA -0.207 4.402 4.527 0.138 0.000 0.299 22 F C 2.394 177.898 175.800 -0.494 0.000 1.103 22 F CA 2.428 60.060 58.000 -0.613 0.000 1.228 22 F CB -0.461 38.022 39.000 -0.862 0.000 0.984 22 F HN 0.150 nan 8.300 nan 0.000 0.477 23 V N -0.127 119.606 119.914 -0.302 0.000 2.261 23 V HA -0.312 3.892 4.120 0.139 0.000 0.246 23 V C 2.181 178.127 176.094 -0.245 0.000 1.047 23 V CA 1.628 63.754 62.300 -0.291 0.000 1.015 23 V CB -0.960 30.600 31.823 -0.438 0.000 0.642 23 V HN 0.214 nan 8.190 nan 0.000 0.446 24 L N 0.815 121.838 121.223 -0.334 0.000 2.129 24 L HA -0.139 4.285 4.340 0.139 0.000 0.212 24 L C 2.430 179.154 176.870 -0.244 0.000 1.087 24 L CA 2.160 56.779 54.840 -0.369 0.000 0.757 24 L CB -0.953 40.639 42.059 -0.779 0.000 0.896 24 L HN 0.345 nan 8.230 nan 0.000 0.434 25 A N -0.673 121.959 122.820 -0.315 0.000 2.238 25 A HA 0.326 4.729 4.320 0.139 0.000 0.208 25 A C 1.785 179.228 177.584 -0.236 0.000 1.177 25 A CA 0.581 52.437 52.037 -0.302 0.000 0.804 25 A CB -0.979 17.455 19.000 -0.944 0.000 0.823 25 A HN 0.481 nan 8.150 nan 0.000 0.482 26 G N -0.654 108.055 108.800 -0.152 0.000 2.321 26 G HA2 -0.283 3.760 3.960 0.139 0.000 0.287 26 G HA3 -0.283 3.760 3.960 0.139 0.000 0.287 26 G C 0.094 174.937 174.900 -0.096 0.000 1.018 26 G CA 0.806 45.852 45.100 -0.090 0.000 0.855 26 G HN 0.829 nan 8.290 nan 0.000 0.507 27 Q N 0.432 120.143 119.800 -0.149 0.000 2.325 27 Q HA 0.522 4.945 4.340 0.139 0.000 0.262 27 Q C -0.821 175.206 176.000 0.046 0.000 0.968 27 Q CA -0.717 55.038 55.803 -0.079 0.000 0.877 27 Q CB 0.965 29.529 28.738 -0.290 0.000 1.253 27 Q HN 0.205 nan 8.270 nan 0.000 0.448 28 D N 4.407 124.851 120.400 0.074 0.000 2.365 28 D HA 0.208 4.931 4.640 0.139 0.000 0.237 28 D C -0.955 175.386 176.300 0.067 0.000 1.190 28 D CA 0.322 54.351 54.000 0.050 0.000 0.867 28 D CB -0.079 40.749 40.800 0.046 0.000 1.050 28 D HN 0.506 nan 8.370 nan 0.000 0.491 29 Y N -1.131 118.996 120.300 -0.287 0.000 2.576 29 Y HA 0.502 5.135 4.550 0.138 0.000 0.346 29 Y C -0.334 175.422 175.900 -0.239 0.000 1.018 29 Y CA -1.423 56.457 58.100 -0.366 0.000 1.050 29 Y CB 1.245 39.008 38.460 -1.162 0.000 1.280 29 Y HN 0.073 nan 8.280 nan 0.000 0.474 30 E N 2.953 123.017 120.200 -0.227 0.000 2.105 30 E HA 0.071 4.504 4.350 0.139 0.000 0.285 30 E C -1.219 175.269 176.600 -0.187 0.000 1.055 30 E CA -0.704 55.550 56.400 -0.243 0.000 0.843 30 E CB 0.424 30.080 29.700 -0.074 0.000 1.067 30 E HN 0.710 nan 8.360 nan 0.000 0.398 31 D N 4.310 124.506 120.400 -0.340 0.000 2.467 31 D HA 0.101 4.824 4.640 0.139 0.000 0.220 31 D C -0.405 175.905 176.300 0.017 0.000 1.103 31 D CA -0.565 53.419 54.000 -0.027 0.000 0.886 31 D CB 1.041 41.910 40.800 0.115 0.000 1.025 31 D HN 0.015 nan 8.370 nan 0.000 0.514 32 V N 3.515 123.455 119.914 0.044 0.000 2.432 32 V HA 0.259 4.463 4.120 0.139 0.000 0.271 32 V C 0.753 176.867 176.094 0.032 0.000 1.046 32 V CA -0.550 61.760 62.300 0.017 0.000 0.945 32 V CB 0.484 32.302 31.823 -0.009 0.000 0.992 32 V HN 0.353 nan 8.190 nan 0.000 0.471 33 R N 5.143 125.664 120.500 0.035 0.000 2.295 33 R HA 0.652 5.076 4.340 0.139 0.000 0.324 33 R C -1.043 175.275 176.300 0.030 0.000 0.968 33 R CA -0.451 55.678 56.100 0.049 0.000 0.837 33 R CB 1.328 31.681 30.300 0.089 0.000 1.133 33 R HN 0.612 nan 8.270 nan 0.000 0.450 34 L N 2.310 123.540 121.223 0.013 0.000 2.325 34 L HA 0.449 4.873 4.340 0.139 0.000 0.278 34 L C 0.740 177.749 176.870 0.233 0.000 1.023 34 L CA -0.891 53.988 54.840 0.065 0.000 0.811 34 L CB 2.022 44.076 42.059 -0.009 0.000 1.249 34 L HN 0.680 nan 8.230 nan 0.000 0.431 35 T N -3.107 111.585 114.554 0.229 0.000 2.868 35 T HA 0.093 4.526 4.350 0.139 0.000 0.292 35 T C 0.996 175.913 174.700 0.361 0.000 1.028 35 T CA -0.347 61.909 62.100 0.260 0.000 1.059 35 T CB 0.783 69.757 68.868 0.177 0.000 0.991 35 T HN 0.481 nan 8.240 nan 0.000 0.531 36 H N 0.375 119.488 119.070 0.071 0.000 2.456 36 H HA 0.034 4.671 4.556 0.136 0.000 0.296 36 H C 1.930 177.361 175.328 0.170 0.000 1.079 36 H CA 1.626 57.693 56.048 0.032 0.000 1.322 36 H CB -0.066 29.606 29.762 -0.151 0.000 1.388 36 H HN 0.718 nan 8.280 nan 0.000 0.538 37 E N -0.027 120.323 120.200 0.249 0.000 2.230 37 E HA -0.039 4.394 4.350 0.139 0.000 0.192 37 E C 1.828 178.541 176.600 0.188 0.000 0.987 37 E CA 0.562 57.069 56.400 0.179 0.000 0.841 37 E CB 0.153 29.924 29.700 0.119 0.000 0.783 37 E HN 0.527 nan 8.360 nan 0.000 0.481 38 E N -0.152 120.191 120.200 0.239 0.000 2.230 38 E HA -0.086 4.347 4.350 0.139 0.000 0.192 38 E C 1.451 178.274 176.600 0.371 0.000 0.987 38 E CA 0.175 56.737 56.400 0.270 0.000 0.841 38 E CB -0.146 29.725 29.700 0.286 0.000 0.783 38 E HN 0.406 nan 8.360 nan 0.000 0.481 39 W N 2.361 123.789 121.300 0.213 0.000 2.321 39 W HA -0.122 4.624 4.660 0.144 0.000 0.306 39 W C -1.299 175.337 176.519 0.196 0.000 1.217 39 W CA 0.975 58.459 57.345 0.232 0.000 1.257 39 W CB -1.081 28.545 29.460 0.276 0.000 1.145 39 W HN 0.032 nan 8.180 nan 0.000 0.509 40 P HA -0.138 nan 4.420 nan 0.000 0.225 40 P C 1.148 178.272 177.300 -0.293 0.000 1.148 40 P CA 2.091 64.961 63.100 -0.385 0.000 0.779 40 P CB -0.352 31.245 31.700 -0.172 0.000 0.780 41 K N -1.684 118.596 120.400 -0.201 0.000 2.288 41 K HA -0.086 4.318 4.320 0.139 0.000 0.201 41 K C 1.138 177.456 176.600 -0.469 0.000 1.048 41 K CA 1.037 57.127 56.287 -0.329 0.000 0.956 41 K CB -0.228 32.050 32.500 -0.370 0.000 0.746 41 K HN 0.393 nan 8.250 nan 0.000 0.461 42 H N -0.815 118.141 119.070 -0.189 0.000 2.740 42 H HA 0.128 4.767 4.556 0.139 0.000 0.265 42 H C 1.469 176.616 175.328 -0.302 0.000 0.978 42 H CA -0.009 55.951 56.048 -0.148 0.000 1.198 42 H CB 0.393 30.159 29.762 0.007 0.000 1.467 42 H HN -0.018 nan 8.280 nan 0.000 0.511 43 K N 1.629 121.662 120.400 -0.612 0.000 2.034 43 K HA -0.211 4.192 4.320 0.139 0.000 0.214 43 K C 2.110 178.507 176.600 -0.339 0.000 1.051 43 K CA 1.643 57.356 56.287 -0.956 0.000 0.931 43 K CB -0.238 31.565 32.500 -1.161 0.000 0.715 43 K HN 0.313 nan 8.250 nan 0.000 0.446 44 A N 0.696 123.373 122.820 -0.239 0.000 2.067 44 A HA -0.108 4.295 4.320 0.139 0.000 0.219 44 A C 1.988 179.534 177.584 -0.063 0.000 1.158 44 A CA 1.870 53.838 52.037 -0.116 0.000 0.661 44 A CB -0.531 18.405 19.000 -0.106 0.000 0.801 44 A HN 0.594 nan 8.150 nan 0.000 0.452 45 S N -1.128 114.537 115.700 -0.058 0.000 2.561 45 S HA 0.144 4.697 4.470 0.139 0.000 0.225 45 S C 0.715 175.320 174.600 0.008 0.000 0.977 45 S CA 0.031 58.222 58.200 -0.014 0.000 0.926 45 S CB -0.367 62.839 63.200 0.010 0.000 0.769 45 S HN 0.279 nan 8.310 nan 0.000 0.533 46 M N 1.696 121.311 119.600 0.026 0.000 2.277 46 M HA 0.434 4.997 4.480 0.139 0.000 0.350 46 M C -1.706 174.583 176.300 -0.018 0.000 1.180 46 M CA -2.843 52.476 55.300 0.033 0.000 1.103 46 M CB 0.199 32.886 32.600 0.145 0.000 1.577 46 M HN -0.137 nan 8.290 nan 0.000 0.459 47 P HA -0.201 nan 4.420 nan 0.000 0.219 47 P C 0.374 177.603 177.300 -0.118 0.000 1.159 47 P CA 2.034 64.960 63.100 -0.290 0.000 0.944 47 P CB 0.034 31.306 31.700 -0.714 0.000 0.792 48 F N -3.259 116.731 119.950 0.067 0.000 2.708 48 F HA 0.520 5.129 4.527 0.137 0.000 0.300 48 F C 1.392 177.260 175.800 0.113 0.000 1.118 48 F CA -0.466 57.577 58.000 0.071 0.000 1.307 48 F CB -0.791 38.244 39.000 0.058 0.000 0.986 48 F HN 0.007 nan 8.300 nan 0.000 0.522 49 G N 0.955 109.898 108.800 0.239 0.000 2.246 49 G HA2 -0.255 3.789 3.960 0.139 0.000 0.273 49 G HA3 -0.255 3.789 3.960 0.139 0.000 0.273 49 G C -0.098 175.091 174.900 0.481 0.000 1.055 49 G CA 0.045 45.303 45.100 0.264 0.000 0.851 49 G HN 0.453 nan 8.290 nan 0.000 0.500 50 Q N -1.620 118.449 119.800 0.449 0.000 2.462 50 Q HA 0.763 5.186 4.340 0.139 0.000 0.285 50 Q C -0.418 175.647 176.000 0.107 0.000 1.035 50 Q CA -0.912 55.068 55.803 0.294 0.000 0.799 50 Q CB 2.173 31.060 28.738 0.249 0.000 1.452 50 Q HN 0.251 nan 8.270 nan 0.000 0.404 51 L N 1.723 122.859 121.223 -0.145 0.000 2.323 51 L HA 0.685 5.108 4.340 0.139 0.000 0.265 51 L C -2.249 174.655 176.870 0.056 0.000 1.012 51 L CA -2.010 52.736 54.840 -0.157 0.000 0.820 51 L CB 1.974 43.670 42.059 -0.605 0.000 1.334 51 L HN 0.477 nan 8.230 nan 0.000 0.427 52 P HA 0.314 nan 4.420 nan 0.000 0.279 52 P C -1.258 176.041 177.300 -0.002 0.000 1.252 52 P CA -0.383 62.739 63.100 0.037 0.000 0.811 52 P CB 1.905 33.535 31.700 -0.117 0.000 1.035 53 V N 2.338 122.256 119.914 0.007 0.000 2.623 53 V HA 0.231 4.435 4.120 0.139 0.000 0.304 53 V C -0.112 176.000 176.094 0.029 0.000 1.054 53 V CA -0.779 61.516 62.300 -0.007 0.000 0.882 53 V CB 1.865 33.684 31.823 -0.008 0.000 1.002 53 V HN 0.429 nan 8.190 nan 0.000 0.424 54 L N 4.732 125.969 121.223 0.025 0.000 2.312 54 L HA 0.560 4.983 4.340 0.139 0.000 0.281 54 L C 0.068 176.975 176.870 0.062 0.000 1.070 54 L CA 0.524 55.417 54.840 0.090 0.000 0.805 54 L CB 1.112 43.239 42.059 0.113 0.000 1.174 54 L HN 0.683 nan 8.230 nan 0.000 0.434 55 E N 4.119 124.389 120.200 0.116 0.000 2.171 55 E HA 0.510 4.943 4.350 0.139 0.000 0.271 55 E C -1.374 175.285 176.600 0.097 0.000 0.916 55 E CA -0.814 55.630 56.400 0.075 0.000 0.774 55 E CB 2.413 32.145 29.700 0.053 0.000 1.128 55 E HN 0.344 nan 8.360 nan 0.000 0.403 56 V N 2.968 122.894 119.914 0.020 0.000 2.444 56 V HA 0.051 4.254 4.120 0.139 0.000 0.294 56 V C -0.218 175.823 176.094 -0.089 0.000 1.022 56 V CA -0.876 61.378 62.300 -0.077 0.000 0.850 56 V CB 1.542 33.376 31.823 0.019 0.000 0.992 56 V HN 0.733 nan 8.190 nan 0.000 0.426 57 D N 4.693 125.011 120.400 -0.137 0.000 2.882 57 D HA -0.208 4.515 4.640 0.139 0.000 0.213 57 D C 1.403 177.694 176.300 -0.015 0.000 1.239 57 D CA 1.878 55.845 54.000 -0.054 0.000 0.611 57 D CB -0.672 40.085 40.800 -0.072 0.000 0.984 57 D HN 1.336 nan 8.370 nan 0.000 0.396 58 G N -0.848 107.950 108.800 -0.003 0.000 2.175 58 G HA2 -0.314 3.730 3.960 0.139 0.000 0.244 58 G HA3 -0.314 3.730 3.960 0.139 0.000 0.244 58 G C 0.090 174.983 174.900 -0.011 0.000 0.982 58 G CA 0.141 45.242 45.100 0.001 0.000 0.641 58 G HN 0.319 nan 8.290 nan 0.000 0.527 59 K N 0.969 121.355 120.400 -0.023 0.000 2.211 59 K HA 0.575 4.979 4.320 0.139 0.000 0.275 59 K C 0.237 176.804 176.600 -0.055 0.000 1.024 59 K CA -0.592 55.671 56.287 -0.040 0.000 0.887 59 K CB 1.368 33.839 32.500 -0.048 0.000 1.084 59 K HN 0.456 nan 8.250 nan 0.000 0.463 60 Q N 1.436 121.196 119.800 -0.068 0.000 2.288 60 Q HA 0.313 4.736 4.340 0.139 0.000 0.258 60 Q C -0.753 175.160 176.000 -0.144 0.000 0.957 60 Q CA -0.494 55.254 55.803 -0.091 0.000 0.919 60 Q CB 0.854 29.536 28.738 -0.093 0.000 1.185 60 Q HN 0.307 nan 8.270 nan 0.000 0.408 61 L N 6.602 127.733 121.223 -0.153 0.000 2.316 61 L HA 0.543 4.966 4.340 0.139 0.000 0.280 61 L C -2.524 174.246 176.870 -0.168 0.000 1.006 61 L CA -1.934 52.788 54.840 -0.197 0.000 0.836 61 L CB 1.230 43.110 42.059 -0.299 0.000 1.221 61 L HN 0.457 nan 8.230 nan 0.000 0.418 62 P HA 0.316 nan 4.420 nan 0.000 0.280 62 P C -1.453 175.824 177.300 -0.038 0.000 1.272 62 P CA -0.227 62.754 63.100 -0.199 0.000 0.819 62 P CB 1.092 32.460 31.700 -0.553 0.000 1.122 63 Q N -0.825 118.993 119.800 0.029 0.000 3.064 63 Q HA -0.072 4.351 4.340 0.139 0.000 0.093 63 Q C 1.140 177.162 176.000 0.037 0.000 1.606 63 Q CA 0.646 56.503 55.803 0.091 0.000 0.304 63 Q CB -1.364 27.474 28.738 0.167 0.000 0.579 63 Q HN 0.773 nan 8.270 nan 0.000 0.322 64 S N 0.418 116.139 115.700 0.035 0.000 2.353 64 S HA -0.166 4.387 4.470 0.139 0.000 0.222 64 S C 1.648 176.271 174.600 0.038 0.000 1.035 64 S CA 1.821 60.032 58.200 0.018 0.000 1.025 64 S CB -0.318 62.902 63.200 0.033 0.000 0.902 64 S HN 0.476 nan 8.310 nan 0.000 0.440 65 V N 3.317 123.268 119.914 0.062 0.000 2.261 65 V HA -0.131 4.072 4.120 0.139 0.000 0.246 65 V C 3.106 179.178 176.094 -0.037 0.000 1.047 65 V CA 1.511 63.831 62.300 0.033 0.000 1.015 65 V CB -1.853 29.983 31.823 0.022 0.000 0.642 65 V HN 0.658 nan 8.190 nan 0.000 0.446 66 A N 0.637 123.454 122.820 -0.004 0.000 1.893 66 A HA -0.341 4.063 4.320 0.139 0.000 0.222 66 A C 2.163 179.737 177.584 -0.017 0.000 1.309 66 A CA 2.945 54.979 52.037 -0.004 0.000 0.681 66 A CB -0.923 18.087 19.000 0.015 0.000 0.842 66 A HN 0.533 nan 8.150 nan 0.000 0.468 67 I N 0.037 120.590 120.570 -0.028 0.000 2.142 67 I HA -0.262 3.991 4.170 0.139 0.000 0.240 67 I C 2.563 178.641 176.117 -0.065 0.000 1.078 67 I CA 1.626 62.915 61.300 -0.018 0.000 1.343 67 I CB -0.760 37.219 38.000 -0.036 0.000 1.046 67 I HN 0.443 nan 8.210 nan 0.000 0.405 68 V N 0.174 119.999 119.914 -0.147 0.000 2.222 68 V HA -0.389 3.814 4.120 0.139 0.000 0.252 68 V C 2.589 178.400 176.094 -0.471 0.000 1.060 68 V CA 2.420 64.538 62.300 -0.304 0.000 1.027 68 V CB -1.250 30.414 31.823 -0.264 0.000 0.644 68 V HN 0.421 nan 8.190 nan 0.000 0.448 69 R N -0.797 119.387 120.500 -0.527 0.000 2.117 69 R HA -0.242 4.181 4.340 0.139 0.000 0.243 69 R C 2.339 178.549 176.300 -0.150 0.000 1.143 69 R CA 2.333 58.194 56.100 -0.399 0.000 0.968 69 R CB -0.605 29.579 30.300 -0.195 0.000 0.863 69 R HN 0.779 nan 8.270 nan 0.000 0.444 70 Y N 0.618 120.803 120.300 -0.193 0.000 2.163 70 Y HA -0.131 4.502 4.550 0.138 0.000 0.288 70 Y C 1.824 177.611 175.900 -0.188 0.000 1.136 70 Y CA 1.581 59.593 58.100 -0.147 0.000 1.147 70 Y CB -0.219 38.173 38.460 -0.114 0.000 0.987 70 Y HN 0.016 nan 8.280 nan 0.000 0.509 71 L N -0.356 120.699 121.223 -0.281 0.000 2.072 71 L HA -0.136 4.287 4.340 0.139 0.000 0.205 71 L C 2.776 179.509 176.870 -0.227 0.000 1.079 71 L CA 1.011 55.611 54.840 -0.401 0.000 0.752 71 L CB -0.963 40.876 42.059 -0.368 0.000 0.906 71 L HN 0.365 nan 8.230 nan 0.000 0.436 72 A N 0.145 122.894 122.820 -0.119 0.000 1.883 72 A HA -0.239 4.165 4.320 0.139 0.000 0.217 72 A C 2.375 179.991 177.584 0.054 0.000 1.186 72 A CA 1.579 53.670 52.037 0.089 0.000 0.624 72 A CB -0.514 18.594 19.000 0.181 0.000 0.822 72 A HN 0.296 nan 8.150 nan 0.000 0.444 73 R N -0.002 120.457 120.500 -0.068 0.000 2.080 73 R HA -0.189 4.234 4.340 0.139 0.000 0.236 73 R C 2.378 178.558 176.300 -0.201 0.000 1.137 73 R CA 1.917 57.954 56.100 -0.106 0.000 0.943 73 R CB -0.380 29.842 30.300 -0.131 0.000 0.846 73 R HN 0.797 nan 8.270 nan 0.000 0.431 74 K N -0.416 119.743 120.400 -0.401 0.000 2.211 74 K HA -0.103 4.300 4.320 0.139 0.000 0.203 74 K C 1.472 177.806 176.600 -0.444 0.000 1.050 74 K CA 1.479 57.454 56.287 -0.520 0.000 0.945 74 K CB -0.048 31.963 32.500 -0.815 0.000 0.732 74 K HN 0.198 nan 8.250 nan 0.000 0.451 75 F N 0.543 120.422 119.950 -0.119 0.000 2.714 75 F HA 0.262 4.871 4.527 0.138 0.000 0.294 75 F C 1.049 176.758 175.800 -0.151 0.000 1.120 75 F CA 0.153 58.118 58.000 -0.058 0.000 1.398 75 F CB 1.112 40.127 39.000 0.026 0.000 1.120 75 F HN 0.309 nan 8.300 nan 0.000 0.589 76 G N 0.061 108.832 108.800 -0.047 0.000 2.173 76 G HA2 -0.283 3.760 3.960 0.139 0.000 0.174 76 G HA3 -0.283 3.760 3.960 0.139 0.000 0.174 76 G C -0.397 174.205 174.900 -0.497 0.000 1.025 76 G CA -0.456 44.476 45.100 -0.279 0.000 0.706 76 G HN 0.463 nan 8.290 nan 0.000 0.499 77 Y N -1.291 119.038 120.300 0.047 0.000 2.721 77 Y HA 0.535 5.168 4.550 0.140 0.000 0.251 77 Y C 1.690 177.674 175.900 0.139 0.000 1.136 77 Y CA 0.412 58.544 58.100 0.054 0.000 1.142 77 Y CB 0.784 39.279 38.460 0.059 0.000 1.212 77 Y HN 0.430 nan 8.280 nan 0.000 0.565 78 A N 0.011 122.960 122.820 0.215 0.000 2.343 78 A HA 0.643 5.046 4.320 0.139 0.000 0.223 78 A C 1.137 178.755 177.584 0.057 0.000 1.214 78 A CA 0.551 52.752 52.037 0.274 0.000 0.900 78 A CB 0.039 19.189 19.000 0.250 0.000 0.942 78 A HN 0.474 nan 8.150 nan 0.000 0.507 79 G N -0.770 108.025 108.800 -0.009 0.000 2.465 79 G HA2 0.077 4.120 3.960 0.139 0.000 0.681 79 G HA3 0.077 4.120 3.960 0.139 0.000 0.681 79 G C -0.134 174.744 174.900 -0.037 0.000 1.340 79 G CA -0.352 44.720 45.100 -0.048 0.000 0.884 79 G HN -0.076 nan 8.290 nan 0.000 0.650 80 K N -0.498 119.882 120.400 -0.034 0.000 2.393 80 K HA 0.239 4.642 4.320 0.139 0.000 0.193 80 K C 1.350 177.950 176.600 -0.000 0.000 1.026 80 K CA 1.177 57.447 56.287 -0.028 0.000 1.064 80 K CB 0.434 32.914 32.500 -0.034 0.000 0.833 80 K HN 1.134 nan 8.250 nan 0.000 0.521 81 S N -2.215 113.499 115.700 0.024 0.000 2.651 81 S HA 0.609 5.162 4.470 0.139 0.000 0.279 81 S C 0.790 175.428 174.600 0.064 0.000 1.148 81 S CA -0.334 57.897 58.200 0.052 0.000 0.837 81 S CB 1.761 65.015 63.200 0.091 0.000 1.138 81 S HN -0.058 nan 8.310 nan 0.000 0.478 82 A N 0.728 123.598 122.820 0.084 0.000 1.930 82 A HA 0.045 4.449 4.320 0.139 0.000 0.217 82 A C 1.747 179.392 177.584 0.102 0.000 1.175 82 A CA 1.131 53.215 52.037 0.078 0.000 0.627 82 A CB -1.106 17.940 19.000 0.078 0.000 0.815 82 A HN 0.957 nan 8.150 nan 0.000 0.443 83 W N 1.029 122.328 121.300 -0.003 0.000 2.363 83 W HA -0.173 4.571 4.660 0.141 0.000 0.296 83 W C 1.710 178.225 176.519 -0.007 0.000 1.212 83 W CA 1.857 59.200 57.345 -0.003 0.000 1.260 83 W CB -0.245 29.212 29.460 -0.006 0.000 1.131 83 W HN 0.589 nan 8.180 nan 0.000 0.530 84 E N 0.499 120.688 120.200 -0.019 0.000 2.150 84 E HA -0.232 4.202 4.350 0.139 0.000 0.193 84 E C 1.899 178.400 176.600 -0.165 0.000 0.985 84 E CA 1.568 57.906 56.400 -0.104 0.000 0.814 84 E CB -0.243 29.461 29.700 0.008 0.000 0.752 84 E HN 0.363 nan 8.360 nan 0.000 0.466 85 E N -0.372 119.765 120.200 -0.105 0.000 2.208 85 E HA -0.122 4.311 4.350 0.139 0.000 0.193 85 E C 1.780 178.313 176.600 -0.111 0.000 0.988 85 E CA 0.703 57.061 56.400 -0.070 0.000 0.828 85 E CB 0.081 29.779 29.700 -0.002 0.000 0.763 85 E HN 0.332 nan 8.360 nan 0.000 0.478 86 A N 0.576 123.267 122.820 -0.214 0.000 1.943 86 A HA -0.009 4.395 4.320 0.139 0.000 0.213 86 A C 2.380 179.765 177.584 -0.332 0.000 1.181 86 A CA 0.242 52.131 52.037 -0.246 0.000 0.653 86 A CB -0.242 18.570 19.000 -0.312 0.000 0.833 86 A HN 0.070 nan 8.150 nan 0.000 0.451 87 V N -0.161 119.465 119.914 -0.480 0.000 2.255 87 V HA -0.265 3.938 4.120 0.139 0.000 0.247 87 V C 2.596 178.544 176.094 -0.243 0.000 1.051 87 V CA 2.215 64.273 62.300 -0.403 0.000 1.018 87 V CB -0.726 30.849 31.823 -0.412 0.000 0.641 87 V HN 0.358 nan 8.190 nan 0.000 0.445 88 V N 0.151 119.920 119.914 -0.241 0.000 2.282 88 V HA -0.325 3.878 4.120 0.139 0.000 0.249 88 V C 2.312 178.262 176.094 -0.240 0.000 1.057 88 V CA 2.444 64.566 62.300 -0.296 0.000 1.032 88 V CB -0.731 30.864 31.823 -0.380 0.000 0.645 88 V HN 0.599 nan 8.190 nan 0.000 0.447 89 D N 0.155 120.496 120.400 -0.098 0.000 2.104 89 D HA -0.152 4.571 4.640 0.139 0.000 0.194 89 D C 2.437 178.729 176.300 -0.014 0.000 0.994 89 D CA 1.960 55.983 54.000 0.039 0.000 0.830 89 D CB -0.414 40.416 40.800 0.049 0.000 0.959 89 D HN 0.609 nan 8.370 nan 0.000 0.452 90 S N 0.062 115.717 115.700 -0.075 0.000 2.402 90 S HA -0.095 4.459 4.470 0.139 0.000 0.229 90 S C 2.256 176.846 174.600 -0.017 0.000 1.021 90 S CA 0.551 58.717 58.200 -0.057 0.000 0.974 90 S CB -0.538 62.603 63.200 -0.098 0.000 0.800 90 S HN 0.266 nan 8.310 nan 0.000 0.484 91 I N 2.294 122.848 120.570 -0.027 0.000 2.193 91 I HA -0.061 4.193 4.170 0.139 0.000 0.240 91 I C 3.144 179.323 176.117 0.103 0.000 1.084 91 I CA 0.989 62.314 61.300 0.041 0.000 1.365 91 I CB -0.842 37.151 38.000 -0.012 0.000 1.064 91 I HN 0.412 nan 8.210 nan 0.000 0.410 92 A N 0.449 123.295 122.820 0.044 0.000 1.997 92 A HA -0.305 4.098 4.320 0.139 0.000 0.221 92 A C 1.900 179.484 177.584 -0.001 0.000 1.172 92 A CA 2.473 54.533 52.037 0.038 0.000 0.645 92 A CB -0.666 18.414 19.000 0.134 0.000 0.813 92 A HN 0.382 nan 8.150 nan 0.000 0.454 93 D N -1.639 118.769 120.400 0.012 0.000 2.137 93 D HA -0.069 4.654 4.640 0.139 0.000 0.202 93 D C 2.151 178.435 176.300 -0.027 0.000 0.970 93 D CA 1.446 55.434 54.000 -0.020 0.000 0.837 93 D CB -0.199 40.595 40.800 -0.010 0.000 0.981 93 D HN 0.514 nan 8.370 nan 0.000 0.475 94 Q N -0.456 119.361 119.800 0.028 0.000 2.079 94 Q HA -0.114 4.310 4.340 0.139 0.000 0.200 94 Q C 1.918 177.858 176.000 -0.100 0.000 0.974 94 Q CA 1.136 56.960 55.803 0.036 0.000 0.840 94 Q CB -0.585 28.253 28.738 0.167 0.000 0.898 94 Q HN 0.328 nan 8.270 nan 0.000 0.430 95 F N 0.795 120.607 119.950 -0.230 0.000 2.102 95 F HA -0.134 4.484 4.527 0.151 0.000 0.298 95 F C 1.899 177.518 175.800 -0.303 0.000 1.105 95 F CA 1.830 59.513 58.000 -0.529 0.000 1.239 95 F CB -0.275 38.634 39.000 -0.152 0.000 0.991 95 F HN 0.023 nan 8.300 nan 0.000 0.474 96 K N 0.675 120.869 120.400 -0.343 0.000 2.063 96 K HA -0.191 4.212 4.320 0.139 0.000 0.208 96 K C 1.671 178.059 176.600 -0.354 0.000 1.048 96 K CA 1.980 58.037 56.287 -0.382 0.000 0.928 96 K CB -0.529 31.849 32.500 -0.203 0.000 0.713 96 K HN 0.267 nan 8.250 nan 0.000 0.442 97 D N -0.941 119.302 120.400 -0.262 0.000 2.269 97 D HA -0.121 4.602 4.640 0.139 0.000 0.208 97 D C 1.474 177.613 176.300 -0.269 0.000 0.963 97 D CA 0.559 54.429 54.000 -0.215 0.000 0.864 97 D CB -0.078 40.642 40.800 -0.132 0.000 0.936 97 D HN 0.199 nan 8.370 nan 0.000 0.505 98 F N 0.942 120.556 119.950 -0.559 0.000 2.128 98 F HA -0.092 4.550 4.527 0.192 0.000 0.295 98 F C 1.901 177.340 175.800 -0.601 0.000 1.100 98 F CA 0.612 58.234 58.000 -0.630 0.000 1.260 98 F CB -0.308 38.105 39.000 -0.978 0.000 1.009 98 F HN -0.181 nan 8.300 nan 0.000 0.476 99 L N 1.135 121.880 121.223 -0.795 0.000 2.021 99 L HA -0.308 4.115 4.340 0.139 0.000 0.215 99 L C 2.074 178.605 176.870 -0.564 0.000 1.074 99 L CA 2.047 56.437 54.840 -0.750 0.000 0.760 99 L CB -1.377 40.323 42.059 -0.599 0.000 0.889 99 L HN 0.176 nan 8.230 nan 0.000 0.433 100 N N -1.049 117.407 118.700 -0.406 0.000 2.171 100 N HA -0.142 4.682 4.740 0.139 0.000 0.184 100 N C 1.656 177.007 175.510 -0.264 0.000 1.021 100 N CA 0.785 53.670 53.050 -0.275 0.000 0.854 100 N CB -0.128 38.243 38.487 -0.194 0.000 0.994 100 N HN 0.330 nan 8.380 nan 0.000 0.426 101 E N 0.043 120.064 120.200 -0.297 0.000 2.516 101 E HA -0.032 4.401 4.350 0.139 0.000 0.199 101 E C 0.269 176.688 176.600 -0.302 0.000 1.069 101 E CA 0.258 56.510 56.400 -0.247 0.000 0.876 101 E CB 0.257 29.827 29.700 -0.217 0.000 0.843 101 E HN 0.089 nan 8.360 nan 0.000 0.530 102 V N -0.631 119.025 119.914 -0.431 0.000 3.451 102 V HA 0.069 4.272 4.120 0.139 0.000 0.288 102 V C 1.646 177.525 176.094 -0.359 0.000 1.502 102 V CA -0.011 62.022 62.300 -0.445 0.000 1.026 102 V CB 0.225 31.531 31.823 -0.861 0.000 0.840 102 V HN 0.054 nan 8.190 nan 0.000 0.437 103 R N 1.406 121.723 120.500 -0.304 0.000 2.088 103 R HA -0.118 4.305 4.340 0.139 0.000 0.232 103 R C -0.374 175.944 176.300 0.030 0.000 1.136 103 R CA 2.407 58.437 56.100 -0.118 0.000 0.926 103 R CB -1.615 28.637 30.300 -0.080 0.000 0.837 103 R HN 0.344 nan 8.270 nan 0.000 0.429 104 P HA -0.231 nan 4.420 nan 0.000 0.218 104 P C 0.667 178.032 177.300 0.108 0.000 1.150 104 P CA 1.361 64.492 63.100 0.051 0.000 0.841 104 P CB -0.061 31.660 31.700 0.035 0.000 0.784 105 Y N -2.473 117.839 120.300 0.020 0.000 2.500 105 Y HA 0.105 4.733 4.550 0.131 0.000 0.270 105 Y C 1.809 177.781 175.900 0.120 0.000 1.134 105 Y CA 0.340 58.466 58.100 0.043 0.000 1.293 105 Y CB -0.433 38.046 38.460 0.032 0.000 1.063 105 Y HN -0.214 nan 8.280 nan 0.000 0.534 106 F N 0.830 120.678 119.950 -0.170 0.000 2.407 106 F HA -0.051 4.434 4.527 -0.069 0.000 0.299 106 F C 1.777 177.449 175.800 -0.214 0.000 1.097 106 F CA 0.965 58.837 58.000 -0.213 0.000 1.422 106 F CB -0.015 38.942 39.000 -0.072 0.000 1.067 106 F HN 0.014 nan 8.300 nan 0.000 0.539 107 K N -0.938 119.457 120.400 -0.008 0.000 2.214 107 K HA 0.140 4.543 4.320 0.139 0.000 0.201 107 K C 1.988 178.531 176.600 -0.094 0.000 1.049 107 K CA 0.441 56.705 56.287 -0.039 0.000 0.978 107 K CB -1.043 31.464 32.500 0.012 0.000 0.842 107 K HN -0.014 nan 8.250 nan 0.000 0.474 108 V N 2.111 121.962 119.914 -0.106 0.000 3.244 108 V HA -0.171 4.033 4.120 0.139 0.000 0.273 108 V C 1.798 177.803 176.094 -0.149 0.000 1.180 108 V CA 1.194 63.434 62.300 -0.101 0.000 1.182 108 V CB -0.577 31.215 31.823 -0.051 0.000 0.796 108 V HN 0.179 nan 8.190 nan 0.000 0.543 109 L N -2.497 118.596 121.223 -0.216 0.000 2.586 109 L HA 0.288 4.711 4.340 0.139 0.000 0.204 109 L C 1.334 178.102 176.870 -0.170 0.000 1.053 109 L CA 0.335 55.065 54.840 -0.183 0.000 0.856 109 L CB 0.301 42.231 42.059 -0.214 0.000 1.192 109 L HN 0.108 nan 8.230 nan 0.000 0.484 110 L N 0.110 121.203 121.223 -0.218 0.000 2.491 110 L HA 0.162 4.585 4.340 0.139 0.000 0.158 110 L C 1.202 178.046 176.870 -0.043 0.000 1.029 110 L CA 1.189 55.933 54.840 -0.160 0.000 1.656 110 L CB -0.970 40.980 42.059 -0.182 0.000 2.075 110 L HN 0.115 nan 8.230 nan 0.000 0.484 111 G N -1.100 107.727 108.800 0.046 0.000 3.101 111 G HA2 0.424 4.468 3.960 0.139 0.000 0.272 111 G HA3 0.424 4.468 3.960 0.139 0.000 0.272 111 G C 0.049 174.950 174.900 0.000 0.000 0.801 111 G CA 0.120 45.240 45.100 0.034 0.000 1.978 111 G HN 0.421 nan 8.290 nan 0.000 0.591 112 M N -0.445 119.148 119.600 -0.012 0.000 1.354 112 M HA 0.006 4.569 4.480 0.139 0.000 0.311 112 M C -0.833 175.459 176.300 -0.012 0.000 2.183 112 M CA -0.171 55.122 55.300 -0.013 0.000 0.553 112 M CB 0.006 32.599 32.600 -0.012 0.000 2.476 112 M HN 0.258 nan 8.290 nan 0.000 0.650 113 D N 2.064 122.458 120.400 -0.010 0.000 2.360 113 D HA 0.093 4.817 4.640 0.139 0.000 0.242 113 D C -0.205 176.095 176.300 -0.001 0.000 1.184 113 D CA 0.165 54.163 54.000 -0.002 0.000 0.930 113 D CB 0.427 41.230 40.800 0.006 0.000 1.161 113 D HN 0.216 nan 8.370 nan 0.000 0.447 114 Q N 0.652 120.456 119.800 0.006 0.000 2.815 114 Q HA 0.440 4.863 4.340 0.139 0.000 0.329 114 Q C -0.865 175.145 176.000 0.017 0.000 1.037 114 Q CA -0.609 55.199 55.803 0.008 0.000 1.002 114 Q CB 0.004 28.746 28.738 0.006 0.000 1.274 114 Q HN 0.579 nan 8.270 nan 0.000 0.452 115 G N 0.546 109.360 108.800 0.024 0.000 2.630 115 G HA2 0.172 4.215 3.960 0.139 0.000 0.296 115 G HA3 0.172 4.215 3.960 0.139 0.000 0.296 115 G C -1.132 173.796 174.900 0.046 0.000 1.285 115 G CA -0.603 44.519 45.100 0.037 0.000 0.958 115 G HN 0.377 nan 8.290 nan 0.000 0.479 116 D N 0.255 120.686 120.400 0.052 0.000 2.502 116 D HA -0.045 4.678 4.640 0.139 0.000 0.249 116 D C 1.236 177.593 176.300 0.094 0.000 1.188 116 D CA 0.044 54.081 54.000 0.062 0.000 0.890 116 D CB 1.199 42.032 40.800 0.056 0.000 1.140 116 D HN 0.243 nan 8.370 nan 0.000 0.505 117 L N 4.540 125.826 121.223 0.105 0.000 2.202 117 L HA -0.052 4.371 4.340 0.139 0.000 0.205 117 L C 2.012 179.021 176.870 0.231 0.000 1.083 117 L CA 0.621 55.559 54.840 0.163 0.000 0.790 117 L CB 0.068 42.192 42.059 0.109 0.000 0.942 117 L HN 0.180 nan 8.230 nan 0.000 0.452 118 K N 0.505 120.999 120.400 0.155 0.000 2.148 118 K HA 0.010 4.413 4.320 0.139 0.000 0.204 118 K C 1.566 178.233 176.600 0.111 0.000 1.050 118 K CA 1.342 57.713 56.287 0.140 0.000 0.942 118 K CB -0.150 32.411 32.500 0.100 0.000 0.724 118 K HN 0.375 nan 8.250 nan 0.000 0.446 119 A N -0.359 122.517 122.820 0.095 0.000 2.337 119 A HA 0.193 4.596 4.320 0.139 0.000 0.227 119 A C 1.441 179.064 177.584 0.065 0.000 1.259 119 A CA 0.076 52.154 52.037 0.068 0.000 0.870 119 A CB -0.182 18.851 19.000 0.054 0.000 0.927 119 A HN 0.214 nan 8.150 nan 0.000 0.497 120 L N -1.959 119.324 121.223 0.100 0.000 2.388 120 L HA 0.058 4.481 4.340 0.139 0.000 0.209 120 L C 2.295 179.090 176.870 -0.124 0.000 1.061 120 L CA 0.851 55.749 54.840 0.096 0.000 0.834 120 L CB -0.256 41.967 42.059 0.274 0.000 1.029 120 L HN 0.567 nan 8.230 nan 0.000 0.473 121 E N 1.611 121.675 120.200 -0.226 0.000 2.068 121 E HA -0.307 4.127 4.350 0.139 0.000 0.207 121 E C 1.960 178.486 176.600 -0.123 0.000 1.032 121 E CA 2.479 58.594 56.400 -0.475 0.000 0.839 121 E CB 0.096 29.785 29.700 -0.018 0.000 0.758 121 E HN 0.434 nan 8.360 nan 0.000 0.457 122 K N -1.083 119.311 120.400 -0.010 0.000 2.361 122 K HA -0.018 4.385 4.320 0.139 0.000 0.196 122 K C 0.867 177.470 176.600 0.005 0.000 1.039 122 K CA 1.256 57.557 56.287 0.024 0.000 1.001 122 K CB 0.416 32.947 32.500 0.051 0.000 0.795 122 K HN 0.080 nan 8.250 nan 0.000 0.495 123 D N 0.569 120.966 120.400 -0.004 0.000 2.433 123 D HA 0.084 4.807 4.640 0.139 0.000 0.211 123 D C 1.138 177.426 176.300 -0.020 0.000 1.114 123 D CA 0.232 54.229 54.000 -0.004 0.000 0.837 123 D CB 1.174 41.979 40.800 0.009 0.000 0.984 123 D HN 0.059 nan 8.370 nan 0.000 0.505 124 V N -0.114 119.777 119.914 -0.038 0.000 3.278 124 V HA 0.003 4.206 4.120 0.139 0.000 0.215 124 V C 1.552 177.591 176.094 -0.092 0.000 1.287 124 V CA -0.035 62.235 62.300 -0.051 0.000 1.302 124 V CB -0.130 31.685 31.823 -0.013 0.000 1.228 124 V HN 0.005 nan 8.190 nan 0.000 0.523 125 F N 1.769 121.526 119.950 -0.322 0.000 2.113 125 F HA -0.074 4.539 4.527 0.143 0.000 0.297 125 F C 2.359 178.024 175.800 -0.225 0.000 1.103 125 F CA 2.155 59.924 58.000 -0.386 0.000 1.248 125 F CB -0.015 38.491 39.000 -0.824 0.000 0.999 125 F HN 0.185 nan 8.300 nan 0.000 0.475 126 E N 0.366 120.435 120.200 -0.219 0.000 2.076 126 E HA -0.090 4.344 4.350 0.139 0.000 0.190 126 E C -0.664 175.839 176.600 -0.162 0.000 0.979 126 E CA 0.971 57.248 56.400 -0.206 0.000 0.807 126 E CB -1.595 28.138 29.700 0.056 0.000 0.761 126 E HN 0.393 nan 8.360 nan 0.000 0.454 127 P HA -0.010 nan 4.420 nan 0.000 0.234 127 P C 0.703 177.946 177.300 -0.095 0.000 1.167 127 P CA 0.980 64.041 63.100 -0.066 0.000 0.763 127 P CB 0.099 31.776 31.700 -0.039 0.000 0.835 128 A N -0.373 122.346 122.820 -0.168 0.000 1.956 128 A HA -0.003 4.400 4.320 0.139 0.000 0.212 128 A C 2.353 179.881 177.584 -0.094 0.000 1.188 128 A CA 0.555 52.521 52.037 -0.118 0.000 0.675 128 A CB -0.698 18.192 19.000 -0.183 0.000 0.845 128 A HN -0.000 nan 8.150 nan 0.000 0.455 129 R N -0.675 119.613 120.500 -0.354 0.000 2.090 129 R HA -0.096 4.327 4.340 0.139 0.000 0.228 129 R C 2.111 178.166 176.300 -0.409 0.000 1.110 129 R CA 1.149 56.915 56.100 -0.555 0.000 0.973 129 R CB -0.197 29.623 30.300 -0.801 0.000 0.869 129 R HN 0.417 nan 8.270 nan 0.000 0.440 130 Q N 1.017 120.731 119.800 -0.144 0.000 2.045 130 Q HA -0.227 4.196 4.340 0.139 0.000 0.206 130 Q C 1.957 177.922 176.000 -0.059 0.000 0.991 130 Q CA 1.519 57.341 55.803 0.032 0.000 0.851 130 Q CB -0.297 28.490 28.738 0.082 0.000 0.911 130 Q HN 0.297 nan 8.270 nan 0.000 0.418 131 K N -0.284 120.072 120.400 -0.073 0.000 1.991 131 K HA -0.165 4.238 4.320 0.139 0.000 0.212 131 K C 2.097 178.644 176.600 -0.087 0.000 1.049 131 K CA 1.359 57.618 56.287 -0.047 0.000 0.932 131 K CB -0.317 32.176 32.500 -0.011 0.000 0.717 131 K HN 0.110 nan 8.250 nan 0.000 0.441 132 F N 0.509 120.240 119.950 -0.365 0.000 2.163 132 F HA -0.057 4.557 4.527 0.146 0.000 0.297 132 F C 1.923 177.497 175.800 -0.376 0.000 1.094 132 F CA 1.189 58.918 58.000 -0.451 0.000 1.290 132 F CB -0.401 38.083 39.000 -0.861 0.000 1.017 132 F HN 0.009 nan 8.300 nan 0.000 0.483 133 F N 0.001 119.494 119.950 -0.762 0.000 2.325 133 F HA -0.189 4.430 4.527 0.153 0.000 0.299 133 F C 2.578 177.847 175.800 -0.886 0.000 1.090 133 F CA 0.962 58.318 58.000 -1.074 0.000 1.392 133 F CB -0.474 37.553 39.000 -1.622 0.000 1.053 133 F HN 0.111 nan 8.300 nan 0.000 0.521 134 T N -1.314 113.018 114.554 -0.371 0.000 2.851 134 T HA -0.133 4.300 4.350 0.139 0.000 0.262 134 T C 1.754 176.364 174.700 -0.151 0.000 1.043 134 T CA 0.793 62.843 62.100 -0.084 0.000 1.140 134 T CB -0.754 68.162 68.868 0.079 0.000 0.872 134 T HN 0.161 nan 8.240 nan 0.000 0.446 135 I N 1.554 121.991 120.570 -0.221 0.000 2.068 135 I HA -0.223 4.031 4.170 0.139 0.000 0.238 135 I C 2.775 178.688 176.117 -0.339 0.000 1.046 135 I CA 1.698 62.850 61.300 -0.246 0.000 1.306 135 I CB -0.550 37.313 38.000 -0.229 0.000 1.023 135 I HN 0.124 nan 8.210 nan 0.000 0.399 136 V N -0.159 119.408 119.914 -0.578 0.000 2.324 136 V HA -0.361 3.842 4.120 0.139 0.000 0.250 136 V C 2.519 178.411 176.094 -0.338 0.000 1.060 136 V CA 2.562 64.536 62.300 -0.544 0.000 1.042 136 V CB -1.372 30.036 31.823 -0.692 0.000 0.650 136 V HN 0.633 nan 8.190 nan 0.000 0.450 137 T N -0.810 113.584 114.554 -0.266 0.000 2.867 137 T HA -0.206 4.227 4.350 0.139 0.000 0.268 137 T C 1.911 176.552 174.700 -0.098 0.000 1.057 137 T CA 1.749 63.766 62.100 -0.137 0.000 1.136 137 T CB -0.164 68.702 68.868 -0.003 0.000 0.874 137 T HN 0.516 nan 8.240 nan 0.000 0.466 138 K N 0.353 120.695 120.400 -0.097 0.000 2.009 138 K HA 0.040 4.443 4.320 0.139 0.000 0.210 138 K C 2.193 178.745 176.600 -0.079 0.000 1.049 138 K CA 1.807 58.052 56.287 -0.071 0.000 0.929 138 K CB -0.314 32.150 32.500 -0.060 0.000 0.714 138 K HN 0.394 nan 8.250 nan 0.000 0.440 139 I N 1.015 121.516 120.570 -0.115 0.000 2.226 139 I HA -0.309 3.945 4.170 0.139 0.000 0.245 139 I C 2.145 178.201 176.117 -0.101 0.000 1.100 139 I CA 1.172 62.408 61.300 -0.107 0.000 1.374 139 I CB -0.311 37.600 38.000 -0.147 0.000 1.057 139 I HN 0.149 nan 8.210 nan 0.000 0.413 140 L N 0.606 121.746 121.223 -0.138 0.000 1.990 140 L HA -0.290 4.133 4.340 0.139 0.000 0.213 140 L C 2.712 179.544 176.870 -0.064 0.000 1.072 140 L CA 1.705 56.475 54.840 -0.116 0.000 0.755 140 L CB -0.755 41.219 42.059 -0.141 0.000 0.889 140 L HN 0.276 nan 8.230 nan 0.000 0.432 141 K N 0.546 120.912 120.400 -0.057 0.000 2.020 141 K HA -0.246 4.157 4.320 0.139 0.000 0.212 141 K C 1.921 178.508 176.600 -0.022 0.000 1.050 141 K CA 2.082 58.348 56.287 -0.034 0.000 0.929 141 K CB -0.054 32.429 32.500 -0.028 0.000 0.714 141 K HN 0.355 nan 8.250 nan 0.000 0.443 142 E N 0.239 120.426 120.200 -0.022 0.000 2.038 142 E HA -0.206 4.228 4.350 0.139 0.000 0.195 142 E C 1.937 178.537 176.600 -0.000 0.000 1.000 142 E CA 1.554 57.948 56.400 -0.009 0.000 0.803 142 E CB -0.192 29.504 29.700 -0.006 0.000 0.750 142 E HN 0.314 nan 8.360 nan 0.000 0.448 143 N N 0.834 119.533 118.700 -0.002 0.000 2.381 143 N HA -0.176 4.647 4.740 0.139 0.000 0.182 143 N C 0.328 175.851 175.510 0.022 0.000 1.025 143 N CA 1.374 54.433 53.050 0.016 0.000 0.888 143 N CB -0.078 38.421 38.487 0.019 0.000 0.965 143 N HN 0.129 nan 8.380 nan 0.000 0.438 144 K N -2.317 118.087 120.400 0.006 0.000 3.104 144 K HA -0.248 4.156 4.320 0.139 0.000 0.285 144 K C 0.162 176.768 176.600 0.011 0.000 1.136 144 K CA 2.053 58.342 56.287 0.003 0.000 0.842 144 K CB -2.796 29.706 32.500 0.003 0.000 1.217 144 K HN 0.307 nan 8.250 nan 0.000 0.467 145 T N -4.342 110.231 114.554 0.031 0.000 3.069 145 T HA 0.445 4.878 4.350 0.139 0.000 0.252 145 T C 1.746 176.411 174.700 -0.057 0.000 1.053 145 T CA 0.448 62.578 62.100 0.051 0.000 0.964 145 T CB 0.614 69.589 68.868 0.180 0.000 1.005 145 T HN 1.117 nan 8.240 nan 0.000 0.532 146 G N 0.804 109.548 108.800 -0.094 0.000 2.347 146 G HA2 -0.287 3.756 3.960 0.139 0.000 0.247 146 G HA3 -0.287 3.756 3.960 0.139 0.000 0.247 146 G C -0.025 174.772 174.900 -0.173 0.000 1.037 146 G CA 0.268 45.251 45.100 -0.195 0.000 0.622 146 G HN 0.648 nan 8.290 nan 0.000 0.521 147 Y N -0.392 119.958 120.300 0.084 0.000 2.392 147 Y HA 0.653 5.286 4.550 0.138 0.000 0.323 147 Y C 1.806 177.703 175.900 -0.004 0.000 1.291 147 Y CA -0.719 57.446 58.100 0.107 0.000 1.345 147 Y CB 0.925 39.432 38.460 0.078 0.000 1.320 147 Y HN -0.022 nan 8.280 nan 0.000 0.518 148 L N 0.516 121.825 121.223 0.143 0.000 2.240 148 L HA 0.050 4.473 4.340 0.139 0.000 0.211 148 L C -0.498 176.366 176.870 -0.010 0.000 1.106 148 L CA 0.659 55.471 54.840 -0.046 0.000 0.793 148 L CB 0.037 42.012 42.059 -0.140 0.000 0.927 148 L HN 0.317 nan 8.230 nan 0.000 0.446 149 V N -0.859 119.073 119.914 0.030 0.000 2.697 149 V HA 0.634 4.837 4.120 0.139 0.000 0.300 149 V C 0.385 176.485 176.094 0.010 0.000 1.115 149 V CA -0.427 61.871 62.300 -0.004 0.000 0.912 149 V CB 0.963 32.746 31.823 -0.066 0.000 1.024 149 V HN 0.399 nan 8.190 nan 0.000 0.431 150 G N 5.034 113.850 108.800 0.027 0.000 2.566 150 G HA2 -0.206 3.837 3.960 0.139 0.000 0.280 150 G HA3 -0.206 3.837 3.960 0.139 0.000 0.280 150 G C -0.099 174.833 174.900 0.053 0.000 1.225 150 G CA 0.933 46.047 45.100 0.023 0.000 0.966 150 G HN 1.522 nan 8.290 nan 0.000 0.560 151 D N -1.616 118.788 120.400 0.006 0.000 2.822 151 D HA 0.540 5.263 4.640 0.139 0.000 0.327 151 D C 0.011 176.209 176.300 -0.170 0.000 1.577 151 D CA 0.738 54.782 54.000 0.073 0.000 0.785 151 D CB 0.508 41.381 40.800 0.123 0.000 1.199 151 D HN 0.644 nan 8.370 nan 0.000 0.443 152 S N -0.263 115.170 115.700 -0.445 0.000 2.651 152 S HA 0.534 5.088 4.470 0.139 0.000 0.279 152 S C -1.181 172.995 174.600 -0.707 0.000 1.148 152 S CA -0.857 57.022 58.200 -0.535 0.000 0.837 152 S CB 0.924 63.983 63.200 -0.236 0.000 1.138 152 S HN 0.114 nan 8.310 nan 0.000 0.478 153 L N 2.689 123.639 121.223 -0.456 0.000 2.453 153 L HA 0.361 4.784 4.340 0.139 0.000 0.272 153 L C 0.985 177.872 176.870 0.028 0.000 1.182 153 L CA 0.752 55.471 54.840 -0.202 0.000 0.858 153 L CB 0.779 42.846 42.059 0.014 0.000 1.120 153 L HN 0.833 nan 8.230 nan 0.000 0.474 154 T N 2.257 116.814 114.554 0.004 0.000 2.910 154 T HA 0.405 4.838 4.350 0.139 0.000 0.287 154 T C 1.046 175.757 174.700 0.019 0.000 1.050 154 T CA -0.531 61.580 62.100 0.018 0.000 1.011 154 T CB 0.913 69.702 68.868 -0.131 0.000 1.195 154 T HN 0.348 nan 8.240 nan 0.000 0.540 155 F N 0.537 120.545 119.950 0.097 0.000 2.661 155 F HA 0.381 4.990 4.527 0.136 0.000 0.298 155 F C 2.075 177.984 175.800 0.182 0.000 1.137 155 F CA 0.435 58.487 58.000 0.087 0.000 1.454 155 F CB -0.903 38.152 39.000 0.093 0.000 1.103 155 F HN 0.475 nan 8.300 nan 0.000 0.577 156 A N 1.074 123.690 122.820 -0.341 0.000 1.933 156 A HA -0.162 4.242 4.320 0.139 0.000 0.218 156 A C 2.021 179.638 177.584 0.054 0.000 1.175 156 A CA 1.842 53.802 52.037 -0.128 0.000 0.628 156 A CB -0.924 17.918 19.000 -0.263 0.000 0.814 156 A HN 0.396 nan 8.150 nan 0.000 0.444 157 D N 0.311 120.765 120.400 0.090 0.000 2.104 157 D HA -0.156 4.567 4.640 0.139 0.000 0.194 157 D C 1.956 178.342 176.300 0.144 0.000 0.994 157 D CA 1.316 55.459 54.000 0.239 0.000 0.830 157 D CB -0.345 40.604 40.800 0.248 0.000 0.959 157 D HN 0.478 nan 8.370 nan 0.000 0.452 158 L N -0.474 120.805 121.223 0.094 0.000 2.083 158 L HA -0.198 4.225 4.340 0.139 0.000 0.209 158 L C 2.482 179.353 176.870 0.001 0.000 1.083 158 L CA 1.006 55.862 54.840 0.027 0.000 0.752 158 L CB -0.461 41.581 42.059 -0.029 0.000 0.899 158 L HN 0.048 nan 8.230 nan 0.000 0.433 159 Y N -0.726 119.556 120.300 -0.030 0.000 2.243 159 Y HA -0.163 4.468 4.550 0.135 0.000 0.293 159 Y C 2.476 177.959 175.900 -0.695 0.000 1.124 159 Y CA 1.561 59.537 58.100 -0.207 0.000 1.159 159 Y CB -0.151 38.221 38.460 -0.146 0.000 1.008 159 Y HN -0.017 nan 8.280 nan 0.000 0.527 160 V N -0.771 118.884 119.914 -0.431 0.000 2.788 160 V HA 0.000 4.204 4.120 0.139 0.000 0.251 160 V C 1.932 178.014 176.094 -0.020 0.000 1.068 160 V CA 1.629 63.642 62.300 -0.479 0.000 1.090 160 V CB -0.510 31.239 31.823 -0.123 0.000 0.710 160 V HN 0.263 nan 8.190 nan 0.000 0.467 161 A N 0.118 122.974 122.820 0.060 0.000 2.016 161 A HA -0.047 4.356 4.320 0.139 0.000 0.217 161 A C 2.063 179.721 177.584 0.124 0.000 1.162 161 A CA 1.408 53.502 52.037 0.096 0.000 0.662 161 A CB -0.451 18.535 19.000 -0.025 0.000 0.812 161 A HN 0.655 nan 8.150 nan 0.000 0.450 162 E N 0.511 120.812 120.200 0.168 0.000 2.208 162 E HA -0.163 4.270 4.350 0.139 0.000 0.193 162 E C 1.802 178.648 176.600 0.410 0.000 0.988 162 E CA 1.399 57.989 56.400 0.316 0.000 0.828 162 E CB -0.606 29.283 29.700 0.314 0.000 0.763 162 E HN 0.692 nan 8.360 nan 0.000 0.478 163 M N -1.599 118.261 119.600 0.433 0.000 2.763 163 M HA 0.149 4.713 4.480 0.139 0.000 0.244 163 M C 1.511 178.113 176.300 0.504 0.000 1.065 163 M CA 1.482 57.125 55.300 0.573 0.000 1.070 163 M CB -0.095 32.967 32.600 0.770 0.000 1.494 163 M HN 0.028 nan 8.290 nan 0.000 0.546 164 G N -0.196 108.779 108.800 0.291 0.000 2.848 164 G HA2 -0.002 4.041 3.960 0.139 0.000 0.208 164 G HA3 -0.002 4.041 3.960 0.139 0.000 0.208 164 G C 0.410 175.217 174.900 -0.154 0.000 1.152 164 G CA -0.038 45.124 45.100 0.103 0.000 0.789 164 G HN 0.570 nan 8.290 nan 0.000 0.531 165 F N 1.103 121.215 119.950 0.272 0.000 2.664 165 F HA 0.197 4.803 4.527 0.133 0.000 0.301 165 F C 1.892 177.808 175.800 0.193 0.000 1.126 165 F CA 0.296 58.406 58.000 0.184 0.000 1.373 165 F CB 0.283 39.373 39.000 0.149 0.000 1.042 165 F HN 0.081 nan 8.300 nan 0.000 0.535 166 T N -2.727 112.051 114.554 0.372 0.000 3.242 166 T HA 0.041 4.475 4.350 0.139 0.000 0.253 166 T C 1.174 176.057 174.700 0.305 0.000 0.946 166 T CA -0.348 61.957 62.100 0.342 0.000 0.944 166 T CB -0.377 68.699 68.868 0.347 0.000 1.122 166 T HN 0.342 nan 8.240 nan 0.000 0.546 167 E N 0.551 120.858 120.200 0.179 0.000 2.533 167 E HA -0.182 4.251 4.350 0.139 0.000 0.201 167 E C 0.786 177.391 176.600 0.008 0.000 1.097 167 E CA 0.340 56.798 56.400 0.097 0.000 0.887 167 E CB -0.729 28.985 29.700 0.022 0.000 0.855 167 E HN 0.713 nan 8.360 nan 0.000 0.540 168 H N -0.255 118.849 119.070 0.058 0.000 2.492 168 H HA -0.162 4.489 4.556 0.158 0.000 0.296 168 H C -0.146 175.242 175.328 0.100 0.000 1.095 168 H CA 1.162 57.222 56.048 0.019 0.000 1.281 168 H CB -0.156 29.566 29.762 -0.065 0.000 1.374 168 H HN 0.246 nan 8.280 nan 0.000 0.545 169 Y N 2.183 122.576 120.300 0.156 0.000 2.712 169 Y HA 0.189 4.834 4.550 0.158 0.000 0.328 169 Y C -1.619 174.387 175.900 0.178 0.000 0.995 169 Y CA -2.663 55.539 58.100 0.171 0.000 1.283 169 Y CB 1.246 39.844 38.460 0.231 0.000 1.092 169 Y HN -0.056 nan 8.280 nan 0.000 0.519 170 P HA -0.194 nan 4.420 nan 0.000 0.218 170 P C -0.002 177.339 177.300 0.068 0.000 1.149 170 P CA 1.430 64.541 63.100 0.019 0.000 0.817 170 P CB 0.215 31.886 31.700 -0.049 0.000 0.785 171 K N -0.657 119.767 120.400 0.040 0.000 2.708 171 K HA 0.170 4.574 4.320 0.139 0.000 0.219 171 K C 1.418 178.345 176.600 0.544 0.000 1.068 171 K CA -0.406 55.989 56.287 0.180 0.000 1.212 171 K CB -0.261 32.282 32.500 0.072 0.000 0.978 171 K HN -0.053 nan 8.250 nan 0.000 0.475 172 L N 0.964 122.603 121.223 0.692 0.000 1.961 172 L HA -0.154 4.270 4.340 0.139 0.000 0.210 172 L C 0.928 178.455 176.870 1.096 0.000 1.072 172 L CA 1.682 57.128 54.840 1.010 0.000 0.749 172 L CB -0.416 42.234 42.059 0.985 0.000 0.889 172 L HN 0.386 nan 8.230 nan 0.000 0.432 173 Y N -1.124 119.463 120.300 0.479 0.000 2.845 173 Y HA 0.203 4.833 4.550 0.134 0.000 0.385 173 Y C 1.153 177.232 175.900 0.298 0.000 1.133 173 Y CA -0.809 57.495 58.100 0.339 0.000 1.660 173 Y CB -0.373 38.009 38.460 -0.129 0.000 1.683 173 Y HN 0.257 nan 8.280 nan 0.000 0.503 174 D N 2.527 123.197 120.400 0.449 0.000 2.119 174 D HA -0.144 4.579 4.640 0.139 0.000 0.199 174 D C 2.261 178.599 176.300 0.065 0.000 0.987 174 D CA 1.832 55.963 54.000 0.217 0.000 0.858 174 D CB -0.246 40.678 40.800 0.207 0.000 1.008 174 D HN 0.502 nan 8.370 nan 0.000 0.450 175 G N -1.551 107.181 108.800 -0.114 0.000 3.318 175 G HA2 0.121 4.164 3.960 0.139 0.000 0.230 175 G HA3 0.121 4.164 3.960 0.139 0.000 0.230 175 G C -0.492 173.890 174.900 -0.864 0.000 1.317 175 G CA -0.074 44.737 45.100 -0.482 0.000 1.197 175 G HN 0.216 nan 8.290 nan 0.000 0.514 176 F N -0.376 119.613 119.950 0.064 0.000 2.766 176 F HA 0.283 4.893 4.527 0.138 0.000 0.355 176 F C -1.716 174.074 175.800 -0.018 0.000 1.434 176 F CA -2.137 55.859 58.000 -0.007 0.000 1.139 176 F CB 1.934 40.883 39.000 -0.086 0.000 1.816 176 F HN -0.068 nan 8.300 nan 0.000 0.600 177 P HA -0.111 nan 4.420 nan 0.000 0.222 177 P C 0.995 178.325 177.300 0.050 0.000 1.147 177 P CA 1.287 64.422 63.100 0.059 0.000 0.790 177 P CB 0.522 32.231 31.700 0.016 0.000 0.780 178 E N -0.284 119.942 120.200 0.044 0.000 2.107 178 E HA -0.079 4.354 4.350 0.139 0.000 0.191 178 E C 2.091 178.689 176.600 -0.003 0.000 0.982 178 E CA 0.709 57.115 56.400 0.010 0.000 0.809 178 E CB -0.883 28.811 29.700 -0.010 0.000 0.756 178 E HN 0.019 nan 8.360 nan 0.000 0.459 179 V N 1.170 121.055 119.914 -0.048 0.000 2.237 179 V HA -0.299 3.904 4.120 0.139 0.000 0.245 179 V C 2.310 178.481 176.094 0.130 0.000 1.046 179 V CA 2.035 64.227 62.300 -0.180 0.000 1.007 179 V CB -0.548 30.833 31.823 -0.736 0.000 0.638 179 V HN 0.219 nan 8.190 nan 0.000 0.445 180 K N 0.530 121.165 120.400 0.391 0.000 2.089 180 K HA -0.266 4.137 4.320 0.139 0.000 0.210 180 K C 1.994 178.653 176.600 0.099 0.000 1.048 180 K CA 2.005 58.452 56.287 0.266 0.000 0.926 180 K CB -0.359 32.126 32.500 -0.025 0.000 0.714 180 K HN 0.463 nan 8.250 nan 0.000 0.448 181 A N 0.281 123.140 122.820 0.065 0.000 2.067 181 A HA -0.139 4.264 4.320 0.139 0.000 0.217 181 A C 2.012 179.607 177.584 0.019 0.000 1.156 181 A CA 1.079 53.126 52.037 0.016 0.000 0.683 181 A CB -0.736 18.264 19.000 -0.001 0.000 0.808 181 A HN 0.579 nan 8.150 nan 0.000 0.455 182 H N 0.279 119.326 119.070 -0.037 0.000 2.290 182 H HA -0.131 4.507 4.556 0.137 0.000 0.298 182 H C 2.113 177.430 175.328 -0.019 0.000 1.087 182 H CA 1.775 57.788 56.048 -0.058 0.000 1.291 182 H CB -0.054 29.663 29.762 -0.074 0.000 1.369 182 H HN 0.404 nan 8.280 nan 0.000 0.492 183 A N 0.755 123.530 122.820 -0.075 0.000 2.066 183 A HA -0.092 4.312 4.320 0.139 0.000 0.218 183 A C 2.290 179.821 177.584 -0.088 0.000 1.157 183 A CA 1.079 53.058 52.037 -0.097 0.000 0.670 183 A CB -0.280 18.792 19.000 0.119 0.000 0.804 183 A HN 0.600 nan 8.150 nan 0.000 0.453 184 E N -0.259 119.902 120.200 -0.066 0.000 2.047 184 E HA -0.181 4.252 4.350 0.139 0.000 0.191 184 E C 2.067 178.624 176.600 -0.072 0.000 0.987 184 E CA 1.229 57.592 56.400 -0.062 0.000 0.799 184 E CB -0.126 29.543 29.700 -0.052 0.000 0.752 184 E HN 0.641 nan 8.360 nan 0.000 0.449 185 K N 1.115 121.450 120.400 -0.108 0.000 2.057 185 K HA -0.139 4.264 4.320 0.139 0.000 0.207 185 K C 2.106 178.647 176.600 -0.099 0.000 1.049 185 K CA 1.161 57.374 56.287 -0.122 0.000 0.931 185 K CB 0.024 32.407 32.500 -0.196 0.000 0.714 185 K HN -0.038 nan 8.250 nan 0.000 0.440 186 V N 1.924 121.738 119.914 -0.167 0.000 2.255 186 V HA -0.234 3.969 4.120 0.139 0.000 0.247 186 V C 2.204 178.295 176.094 -0.006 0.000 1.051 186 V CA 1.959 64.212 62.300 -0.078 0.000 1.018 186 V CB -0.568 31.139 31.823 -0.194 0.000 0.641 186 V HN 0.357 nan 8.190 nan 0.000 0.445 187 R N 0.763 121.256 120.500 -0.013 0.000 2.323 187 R HA 0.003 4.426 4.340 0.139 0.000 0.198 187 R C 2.232 178.557 176.300 0.041 0.000 0.988 187 R CA 1.012 57.138 56.100 0.043 0.000 1.041 187 R CB -0.313 30.021 30.300 0.057 0.000 0.926 187 R HN 0.719 nan 8.270 nan 0.000 0.476 188 S N -0.045 115.666 115.700 0.019 0.000 2.486 188 S HA -0.042 4.511 4.470 0.139 0.000 0.220 188 S C 0.953 175.577 174.600 0.041 0.000 1.011 188 S CA -0.385 57.828 58.200 0.023 0.000 0.921 188 S CB -0.128 63.073 63.200 0.001 0.000 0.785 188 S HN 0.183 nan 8.310 nan 0.000 0.517 189 N N 3.830 122.562 118.700 0.054 0.000 2.219 189 N HA -0.004 4.819 4.740 0.139 0.000 0.263 189 N C -1.414 174.132 175.510 0.060 0.000 1.269 189 N CA -0.286 52.804 53.050 0.066 0.000 0.831 189 N CB 1.085 39.614 38.487 0.071 0.000 1.059 189 N HN 0.211 nan 8.380 nan 0.000 0.475 190 P HA -0.131 nan 4.420 nan 0.000 0.216 190 P C 0.885 178.222 177.300 0.062 0.000 1.153 190 P CA 1.267 64.399 63.100 0.054 0.000 0.844 190 P CB 0.365 32.093 31.700 0.047 0.000 0.787 191 K N -0.267 120.164 120.400 0.052 0.000 2.026 191 K HA -0.118 4.286 4.320 0.139 0.000 0.208 191 K C 2.245 178.903 176.600 0.096 0.000 1.048 191 K CA 0.947 57.264 56.287 0.049 0.000 0.929 191 K CB -1.230 31.270 32.500 -0.001 0.000 0.713 191 K HN 0.134 nan 8.250 nan 0.000 0.439 192 L N 2.064 123.343 121.223 0.093 0.000 2.093 192 L HA -0.108 4.316 4.340 0.139 0.000 0.208 192 L C 2.409 179.404 176.870 0.208 0.000 1.085 192 L CA 1.736 56.678 54.840 0.171 0.000 0.755 192 L CB -0.382 41.745 42.059 0.113 0.000 0.904 192 L HN 0.066 nan 8.230 nan 0.000 0.435 193 K N -0.127 120.353 120.400 0.134 0.000 2.009 193 K HA -0.302 4.101 4.320 0.139 0.000 0.210 193 K C 2.294 178.956 176.600 0.104 0.000 1.049 193 K CA 2.110 58.462 56.287 0.107 0.000 0.929 193 K CB -0.150 32.394 32.500 0.073 0.000 0.714 193 K HN 0.235 nan 8.250 nan 0.000 0.440 194 K N 0.454 120.921 120.400 0.112 0.000 2.148 194 K HA -0.165 4.238 4.320 0.139 0.000 0.204 194 K C 1.883 178.573 176.600 0.150 0.000 1.050 194 K CA 1.237 57.587 56.287 0.104 0.000 0.942 194 K CB -0.392 32.167 32.500 0.099 0.000 0.724 194 K HN 0.457 nan 8.250 nan 0.000 0.446 195 W N 1.622 122.932 121.300 0.016 0.000 2.353 195 W HA -0.247 4.495 4.660 0.137 0.000 0.319 195 W C 1.603 178.129 176.519 0.011 0.000 1.207 195 W CA 1.829 59.184 57.345 0.016 0.000 1.291 195 W CB -0.307 29.165 29.460 0.019 0.000 1.159 195 W HN 0.192 nan 8.180 nan 0.000 0.478 196 I N 0.081 120.580 120.570 -0.119 0.000 2.850 196 I HA -0.197 4.056 4.170 0.139 0.000 0.266 196 I C 1.579 177.572 176.117 -0.207 0.000 1.257 196 I CA 1.898 63.048 61.300 -0.250 0.000 1.465 196 I CB -0.448 37.575 38.000 0.039 0.000 1.091 196 I HN 0.030 nan 8.210 nan 0.000 0.467 197 E N 0.727 120.849 120.200 -0.129 0.000 2.340 197 E HA -0.013 4.420 4.350 0.139 0.000 0.194 197 E C 1.268 177.784 176.600 -0.140 0.000 0.996 197 E CA 1.120 57.463 56.400 -0.095 0.000 0.869 197 E CB 0.233 29.915 29.700 -0.030 0.000 0.835 197 E HN 0.743 nan 8.360 nan 0.000 0.493 198 T N -1.281 113.149 114.554 -0.206 0.000 3.209 198 T HA 0.162 4.596 4.350 0.139 0.000 0.295 198 T C 0.293 174.794 174.700 -0.332 0.000 0.977 198 T CA -0.710 61.283 62.100 -0.178 0.000 0.922 198 T CB -0.019 68.816 68.868 -0.055 0.000 1.152 198 T HN -0.004 nan 8.240 nan 0.000 0.527 199 R N 0.959 121.088 120.500 -0.619 0.000 2.457 199 R HA 0.661 5.084 4.340 0.139 0.000 0.284 199 R C -2.903 173.133 176.300 -0.439 0.000 1.024 199 R CA -1.668 53.922 56.100 -0.850 0.000 1.025 199 R CB -0.501 28.789 30.300 -1.682 0.000 1.063 199 R HN -0.078 nan 8.270 nan 0.000 0.493 200 P HA -0.041 nan 4.420 nan 0.000 0.264 200 P C -0.754 176.447 177.300 -0.165 0.000 1.183 200 P CA 0.348 63.356 63.100 -0.153 0.000 0.763 200 P CB 0.626 32.289 31.700 -0.061 0.000 0.807 201 A N 3.105 125.845 122.820 -0.133 0.000 2.425 201 A HA 0.530 4.934 4.320 0.139 0.000 0.249 201 A C 0.332 177.870 177.584 -0.076 0.000 1.084 201 A CA 0.212 52.173 52.037 -0.125 0.000 0.781 201 A CB -0.038 18.901 19.000 -0.102 0.000 1.019 201 A HN 0.573 nan 8.150 nan 0.000 0.490 202 S N 0.719 116.377 115.700 -0.070 0.000 2.618 202 S HA 0.564 5.117 4.470 0.139 0.000 0.277 202 S C 0.196 174.765 174.600 -0.051 0.000 1.138 202 S CA -0.822 57.367 58.200 -0.018 0.000 0.844 202 S CB 1.564 64.796 63.200 0.053 0.000 1.127 202 S HN 0.480 nan 8.310 nan 0.000 0.474 203 K N -0.381 119.984 120.400 -0.058 0.000 2.400 203 K HA 0.462 4.865 4.320 0.139 0.000 0.194 203 K C -0.920 175.343 176.600 -0.561 0.000 1.033 203 K CA 0.235 56.359 56.287 -0.271 0.000 1.021 203 K CB -0.539 31.808 32.500 -0.255 0.000 0.808 203 K HN 0.631 nan 8.250 nan 0.000 0.505 204 F N 0.000 119.974 119.950 0.040 0.000 2.286 204 F HA 0.000 4.595 4.527 0.114 0.000 0.279 204 F CA 0.000 58.047 58.000 0.077 0.000 1.383 204 F CB 0.000 39.040 39.000 0.066 0.000 1.145 204 F HN 0.000 nan 8.300 nan 0.000 0.574