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 1cve_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELDLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.412 176.519 -0.178 0.000 1.175 5 W CA 0.000 57.274 57.345 -0.118 0.000 1.226 5 W CB 0.000 29.221 29.460 -0.399 0.000 1.126 6 G N 0.432 109.322 108.800 0.149 0.000 2.529 6 G HA2 0.488 4.436 3.960 -0.019 0.000 0.238 6 G HA3 0.488 4.436 3.960 -0.019 0.000 0.238 6 G C -2.071 172.718 174.900 -0.184 0.000 1.207 6 G CA -0.422 44.546 45.100 -0.221 0.000 0.928 6 G HN 0.495 nan 8.290 nan 0.000 0.495 7 Y N 0.794 121.045 120.300 -0.082 0.000 2.707 7 Y HA 0.474 5.005 4.550 -0.032 0.000 0.249 7 Y C 1.463 177.288 175.900 -0.125 0.000 1.166 7 Y CA -0.117 57.954 58.100 -0.048 0.000 1.184 7 Y CB 1.094 39.519 38.460 -0.059 0.000 1.240 7 Y HN 0.682 nan 8.280 nan 0.000 0.547 8 G N 0.047 108.821 108.800 -0.044 0.000 2.543 8 G HA2 0.145 4.093 3.960 -0.019 0.000 0.290 8 G HA3 0.145 4.093 3.960 -0.019 0.000 0.290 8 G C 0.777 175.634 174.900 -0.073 0.000 1.310 8 G CA -0.366 44.707 45.100 -0.046 0.000 1.025 8 G HN 0.091 nan 8.290 nan 0.000 0.502 9 K N -1.122 119.201 120.400 -0.127 0.000 2.209 9 K HA -0.085 4.223 4.320 -0.019 0.000 0.204 9 K C 1.741 178.109 176.600 -0.388 0.000 1.048 9 K CA 1.695 57.828 56.287 -0.257 0.000 0.940 9 K CB -0.279 32.000 32.500 -0.368 0.000 0.729 9 K HN 0.654 nan 8.250 nan 0.000 0.451 10 H N -1.712 117.302 119.070 -0.093 0.000 2.705 10 H HA 0.193 4.736 4.556 -0.022 0.000 0.269 10 H C 0.093 175.066 175.328 -0.591 0.000 0.998 10 H CA 0.519 56.391 56.048 -0.292 0.000 1.193 10 H CB 0.411 30.067 29.762 -0.177 0.000 1.485 10 H HN 0.329 nan 8.280 nan 0.000 0.521 11 N N -0.449 118.122 118.700 -0.216 0.000 2.167 11 N HA 0.096 4.824 4.740 -0.019 0.000 0.234 11 N C 0.725 176.335 175.510 0.166 0.000 1.312 11 N CA 0.165 53.168 53.050 -0.079 0.000 0.861 11 N CB -0.108 38.368 38.487 -0.017 0.000 1.217 11 N HN 0.130 nan 8.380 nan 0.000 0.504 12 G N 1.573 110.419 108.800 0.077 0.000 2.716 12 G HA2 0.210 4.159 3.960 -0.019 0.000 0.251 12 G HA3 0.210 4.159 3.960 -0.019 0.000 0.251 12 G C -1.365 173.310 174.900 -0.374 0.000 1.224 12 G CA -0.771 44.308 45.100 -0.036 0.000 0.891 12 G HN -0.031 nan 8.290 nan 0.000 0.561 13 P HA -0.151 nan 4.420 nan 0.000 0.217 13 P C 1.690 178.512 177.300 -0.797 0.000 1.148 13 P CA 1.533 63.592 63.100 -1.735 0.000 0.834 13 P CB 0.141 31.090 31.700 -1.251 0.000 0.783 14 E N -1.187 118.779 120.200 -0.389 0.000 2.418 14 E HA -0.194 4.144 4.350 -0.019 0.000 0.197 14 E C 1.276 177.815 176.600 -0.102 0.000 1.026 14 E CA 1.214 57.486 56.400 -0.213 0.000 0.862 14 E CB -1.071 28.507 29.700 -0.205 0.000 0.799 14 E HN 0.468 nan 8.360 nan 0.000 0.518 15 H N -1.366 117.687 119.070 -0.028 0.000 2.654 15 H HA 0.055 4.601 4.556 -0.017 0.000 0.264 15 H C 1.085 176.489 175.328 0.127 0.000 0.954 15 H CA 0.151 56.233 56.048 0.057 0.000 1.199 15 H CB 0.058 29.874 29.762 0.090 0.000 1.446 15 H HN 0.178 nan 8.280 nan 0.000 0.516 16 W N 1.982 123.380 121.300 0.163 0.000 2.325 16 W HA -0.194 4.456 4.660 -0.015 0.000 0.299 16 W C 2.370 178.965 176.519 0.127 0.000 1.215 16 W CA 1.490 58.927 57.345 0.153 0.000 1.244 16 W CB -1.453 28.038 29.460 0.052 0.000 1.140 16 W HN 0.584 nan 8.180 nan 0.000 0.523 17 H N -0.573 118.664 119.070 0.278 0.000 2.489 17 H HA -0.051 4.494 4.556 -0.019 0.000 0.295 17 H C 1.783 177.175 175.328 0.107 0.000 1.082 17 H CA 1.850 57.997 56.048 0.165 0.000 1.295 17 H CB -0.660 29.149 29.762 0.078 0.000 1.380 17 H HN 0.071 nan 8.280 nan 0.000 0.548 18 K N 0.184 120.295 120.400 -0.483 0.000 2.057 18 K HA -0.097 4.211 4.320 -0.019 0.000 0.206 18 K C 1.265 177.750 176.600 -0.193 0.000 1.050 18 K CA 1.489 57.592 56.287 -0.308 0.000 0.935 18 K CB 0.168 32.502 32.500 -0.276 0.000 0.715 18 K HN 0.460 nan 8.250 nan 0.000 0.439 19 D N -0.595 119.660 120.400 -0.242 0.000 2.324 19 D HA 0.034 4.662 4.640 -0.019 0.000 0.212 19 D C -0.203 175.655 176.300 -0.737 0.000 0.984 19 D CA 0.680 54.339 54.000 -0.569 0.000 0.885 19 D CB 0.463 40.733 40.800 -0.883 0.000 0.996 19 D HN 0.033 nan 8.370 nan 0.000 0.505 20 F N 0.926 120.866 119.950 -0.017 0.000 2.366 20 F HA 0.307 4.821 4.527 -0.021 0.000 0.357 20 F C -1.776 174.050 175.800 0.043 0.000 1.107 20 F CA -2.159 55.832 58.000 -0.016 0.000 1.208 20 F CB 1.594 40.543 39.000 -0.086 0.000 1.464 20 F HN -0.218 nan 8.300 nan 0.000 0.501 21 P HA -0.191 nan 4.420 nan 0.000 0.219 21 P C 1.926 179.304 177.300 0.131 0.000 1.146 21 P CA 1.209 64.386 63.100 0.128 0.000 0.808 21 P CB 0.427 32.169 31.700 0.070 0.000 0.779 22 I N -0.989 119.657 120.570 0.128 0.000 3.083 22 I HA -0.159 4.000 4.170 -0.019 0.000 0.273 22 I C 1.856 178.042 176.117 0.116 0.000 1.297 22 I CA 0.467 61.828 61.300 0.102 0.000 1.452 22 I CB -0.268 37.781 38.000 0.082 0.000 1.078 22 I HN -0.133 nan 8.210 nan 0.000 0.484 23 A N 1.329 124.246 122.820 0.163 0.000 2.032 23 A HA -0.211 4.097 4.320 -0.019 0.000 0.221 23 A C 1.747 179.398 177.584 0.112 0.000 1.165 23 A CA 1.807 53.952 52.037 0.180 0.000 0.645 23 A CB -0.385 18.785 19.000 0.283 0.000 0.807 23 A HN 0.646 nan 8.150 nan 0.000 0.453 24 K N -0.573 119.880 120.400 0.088 0.000 2.896 24 K HA 0.386 4.694 4.320 -0.019 0.000 0.210 24 K C 0.603 177.227 176.600 0.039 0.000 1.116 24 K CA 0.062 56.371 56.287 0.036 0.000 1.050 24 K CB 0.289 32.784 32.500 -0.008 0.000 0.812 24 K HN 0.186 nan 8.250 nan 0.000 0.462 25 G N 1.166 110.000 108.800 0.057 0.000 2.570 25 G HA2 0.007 3.955 3.960 -0.019 0.000 0.276 25 G HA3 0.007 3.955 3.960 -0.019 0.000 0.276 25 G C 0.479 175.409 174.900 0.050 0.000 1.346 25 G CA -0.353 44.779 45.100 0.053 0.000 1.034 25 G HN 0.131 nan 8.290 nan 0.000 0.512 26 E N -0.448 119.783 120.200 0.052 0.000 2.299 26 E HA -0.040 4.299 4.350 -0.019 0.000 0.193 26 E C 1.620 178.267 176.600 0.079 0.000 0.998 26 E CA 0.465 56.899 56.400 0.055 0.000 0.851 26 E CB 0.172 29.903 29.700 0.052 0.000 0.795 26 E HN 0.653 nan 8.360 nan 0.000 0.492 27 R N 0.632 121.191 120.500 0.098 0.000 2.834 27 R HA 0.253 4.581 4.340 -0.019 0.000 0.362 27 R C -0.060 176.343 176.300 0.172 0.000 1.147 27 R CA -0.401 55.786 56.100 0.144 0.000 1.125 27 R CB 0.348 30.735 30.300 0.146 0.000 1.361 27 R HN -0.212 nan 8.270 nan 0.000 0.598 28 Q N 1.059 120.943 119.800 0.140 0.000 2.368 28 Q HA 0.332 4.661 4.340 -0.019 0.000 0.237 28 Q C -0.388 175.706 176.000 0.157 0.000 0.987 28 Q CA 0.117 56.002 55.803 0.137 0.000 0.896 28 Q CB 1.917 30.709 28.738 0.090 0.000 1.241 28 Q HN 0.395 nan 8.270 nan 0.000 0.485 29 S N 1.597 117.382 115.700 0.142 0.000 2.632 29 S HA 0.668 5.127 4.470 -0.019 0.000 0.289 29 S C -2.422 172.142 174.600 -0.060 0.000 1.115 29 S CA -1.183 57.043 58.200 0.044 0.000 0.889 29 S CB 2.156 65.378 63.200 0.036 0.000 1.116 29 S HN 0.455 nan 8.310 nan 0.000 0.486 30 P HA 0.521 nan 4.420 nan 0.000 0.293 30 P C -0.847 176.235 177.300 -0.363 0.000 1.304 30 P CA -0.410 62.296 63.100 -0.656 0.000 0.767 30 P CB 0.652 31.718 31.700 -1.056 0.000 1.247 31 V N -4.346 115.343 119.914 -0.374 0.000 3.167 31 V HA 0.578 4.687 4.120 -0.019 0.000 0.310 31 V C -1.037 174.940 176.094 -0.196 0.000 1.207 31 V CA -1.044 61.097 62.300 -0.266 0.000 1.059 31 V CB 1.460 33.048 31.823 -0.390 0.000 1.079 31 V HN 0.432 nan 8.190 nan 0.000 0.446 32 D N 0.644 120.934 120.400 -0.182 0.000 2.280 32 D HA 0.476 5.105 4.640 -0.019 0.000 0.243 32 D C -0.378 175.789 176.300 -0.221 0.000 1.129 32 D CA -0.212 53.694 54.000 -0.156 0.000 0.848 32 D CB 0.926 41.649 40.800 -0.128 0.000 1.107 32 D HN 0.643 nan 8.370 nan 0.000 0.471 33 I N 3.686 124.099 120.570 -0.262 0.000 2.294 33 I HA 0.092 4.251 4.170 -0.019 0.000 0.295 33 I C 0.199 176.093 176.117 -0.371 0.000 1.098 33 I CA -0.393 60.651 61.300 -0.428 0.000 1.277 33 I CB 0.637 38.186 38.000 -0.751 0.000 1.434 33 I HN 0.370 nan 8.210 nan 0.000 0.498 34 D N 5.464 125.708 120.400 -0.259 0.000 2.352 34 D HA 0.002 4.631 4.640 -0.019 0.000 0.245 34 D C 1.424 177.618 176.300 -0.177 0.000 1.224 34 D CA -0.168 53.739 54.000 -0.156 0.000 0.879 34 D CB 1.186 41.939 40.800 -0.078 0.000 1.057 34 D HN 0.639 nan 8.370 nan 0.000 0.491 35 T N 1.169 115.599 114.554 -0.207 0.000 3.051 35 T HA -0.130 4.209 4.350 -0.019 0.000 0.269 35 T C 1.318 175.898 174.700 -0.200 0.000 1.127 35 T CA 0.901 62.897 62.100 -0.173 0.000 1.107 35 T CB -0.190 68.594 68.868 -0.140 0.000 0.898 35 T HN 0.462 nan 8.240 nan 0.000 0.517 36 H N -0.024 119.056 119.070 0.017 0.000 2.547 36 H HA 0.224 4.769 4.556 -0.019 0.000 0.272 36 H C 1.860 177.192 175.328 0.007 0.000 0.971 36 H CA 1.035 57.093 56.048 0.017 0.000 1.245 36 H CB 0.216 29.982 29.762 0.008 0.000 1.440 36 H HN 0.385 nan 8.280 nan 0.000 0.540 37 T N 0.344 114.950 114.554 0.086 0.000 3.014 37 T HA 0.273 4.611 4.350 -0.019 0.000 0.250 37 T C 0.965 175.678 174.700 0.021 0.000 1.060 37 T CA 0.132 62.257 62.100 0.042 0.000 1.040 37 T CB 0.021 68.900 68.868 0.018 0.000 0.971 37 T HN 0.312 nan 8.240 nan 0.000 0.497 38 A N 2.075 124.899 122.820 0.008 0.000 2.498 38 A HA 0.337 4.645 4.320 -0.019 0.000 0.239 38 A C 0.436 178.049 177.584 0.049 0.000 1.068 38 A CA 0.157 52.213 52.037 0.032 0.000 0.766 38 A CB 0.210 19.255 19.000 0.075 0.000 1.003 38 A HN 0.049 nan 8.150 nan 0.000 0.497 39 K N 2.135 122.564 120.400 0.048 0.000 2.253 39 K HA 0.161 4.469 4.320 -0.019 0.000 0.277 39 K C -1.138 175.464 176.600 0.004 0.000 1.053 39 K CA -0.365 55.942 56.287 0.034 0.000 0.892 39 K CB 0.713 33.226 32.500 0.020 0.000 1.102 39 K HN 0.668 nan 8.250 nan 0.000 0.469 40 Y N 3.586 123.837 120.300 -0.082 0.000 2.605 40 Y HA -0.001 4.537 4.550 -0.019 0.000 0.336 40 Y C -0.320 175.534 175.900 -0.077 0.000 1.111 40 Y CA -0.160 57.864 58.100 -0.128 0.000 1.422 40 Y CB 0.290 38.673 38.460 -0.129 0.000 1.193 40 Y HN 0.434 nan 8.280 nan 0.000 0.526 41 D N 9.414 129.296 120.400 -0.864 0.000 2.441 41 D HA 0.291 4.920 4.640 -0.019 0.000 0.231 41 D C -2.028 173.746 176.300 -0.877 0.000 1.073 41 D CA -2.662 50.942 54.000 -0.660 0.000 0.850 41 D CB 1.763 42.385 40.800 -0.296 0.000 1.062 41 D HN 0.339 nan 8.370 nan 0.000 0.524 42 P HA -0.111 nan 4.420 nan 0.000 0.220 42 P C 0.970 178.168 177.300 -0.170 0.000 1.148 42 P CA 0.704 63.596 63.100 -0.347 0.000 0.803 42 P CB 0.054 31.721 31.700 -0.056 0.000 0.782 43 S N -1.763 113.844 115.700 -0.155 0.000 2.607 43 S HA 0.049 4.507 4.470 -0.019 0.000 0.224 43 S C 0.697 175.262 174.600 -0.059 0.000 0.969 43 S CA -0.126 58.027 58.200 -0.077 0.000 0.927 43 S CB -0.952 62.214 63.200 -0.058 0.000 0.772 43 S HN -0.091 nan 8.310 nan 0.000 0.533 44 L N 2.719 123.889 121.223 -0.089 0.000 2.290 44 L HA 0.424 4.753 4.340 -0.019 0.000 0.284 44 L C 0.254 177.135 176.870 0.019 0.000 1.078 44 L CA 0.126 54.953 54.840 -0.021 0.000 0.815 44 L CB 0.786 42.815 42.059 -0.051 0.000 1.162 44 L HN 0.132 nan 8.230 nan 0.000 0.435 45 K N 4.341 124.780 120.400 0.065 0.000 2.090 45 K HA 0.462 4.771 4.320 -0.019 0.000 0.250 45 K C -2.278 174.400 176.600 0.129 0.000 1.004 45 K CA -1.583 54.742 56.287 0.063 0.000 0.919 45 K CB 0.039 32.556 32.500 0.029 0.000 1.045 45 K HN 0.316 nan 8.250 nan 0.000 0.471 46 P HA 0.017 nan 4.420 nan 0.000 0.269 46 P C -0.584 176.749 177.300 0.055 0.000 1.215 46 P CA -0.114 63.047 63.100 0.101 0.000 0.780 46 P CB 0.444 32.166 31.700 0.038 0.000 0.898 47 L N 1.181 122.424 121.223 0.033 0.000 2.452 47 L HA 0.264 4.593 4.340 -0.019 0.000 0.267 47 L C 0.860 177.653 176.870 -0.127 0.000 1.188 47 L CA 0.298 55.060 54.840 -0.129 0.000 0.821 47 L CB 0.554 42.478 42.059 -0.225 0.000 1.102 47 L HN 0.369 nan 8.230 nan 0.000 0.470 48 S N 1.970 117.565 115.700 -0.174 0.000 2.653 48 S HA 0.434 4.892 4.470 -0.019 0.000 0.272 48 S C -0.821 173.637 174.600 -0.236 0.000 1.221 48 S CA -0.678 57.423 58.200 -0.166 0.000 1.149 48 S CB 0.704 63.832 63.200 -0.120 0.000 1.029 48 S HN 0.260 nan 8.310 nan 0.000 0.481 49 V N 4.890 124.627 119.914 -0.295 0.000 2.334 49 V HA 0.422 4.531 4.120 -0.019 0.000 0.267 49 V C 0.091 175.926 176.094 -0.431 0.000 1.040 49 V CA -0.479 61.528 62.300 -0.490 0.000 0.866 49 V CB 1.065 32.528 31.823 -0.600 0.000 1.019 49 V HN 0.848 nan 8.190 nan 0.000 0.468 50 S N 5.239 120.740 115.700 -0.332 0.000 2.505 50 S HA 0.460 4.919 4.470 -0.019 0.000 0.280 50 S C -0.248 174.372 174.600 0.033 0.000 1.197 50 S CA -0.373 57.747 58.200 -0.132 0.000 1.138 50 S CB 0.119 63.285 63.200 -0.057 0.000 1.010 50 S HN 0.666 nan 8.310 nan 0.000 0.480 51 Y N 1.331 121.608 120.300 -0.039 0.000 2.557 51 Y HA 0.114 4.655 4.550 -0.016 0.000 0.247 51 Y C 1.871 177.760 175.900 -0.019 0.000 1.164 51 Y CA -1.441 56.637 58.100 -0.037 0.000 1.218 51 Y CB -0.265 38.165 38.460 -0.051 0.000 1.210 51 Y HN 0.563 nan 8.280 nan 0.000 0.529 52 D N -0.034 120.437 120.400 0.118 0.000 2.190 52 D HA -0.243 4.386 4.640 -0.019 0.000 0.200 52 D C 1.175 177.513 176.300 0.063 0.000 0.992 52 D CA 1.215 55.255 54.000 0.067 0.000 0.854 52 D CB 0.090 40.908 40.800 0.031 0.000 0.936 52 D HN 0.253 nan 8.370 nan 0.000 0.462 53 Q N 0.309 120.152 119.800 0.072 0.000 2.222 53 Q HA 0.383 4.711 4.340 -0.019 0.000 0.206 53 Q C -0.267 175.783 176.000 0.084 0.000 0.877 53 Q CA -0.213 55.628 55.803 0.064 0.000 0.958 53 Q CB 0.396 29.166 28.738 0.052 0.000 1.075 53 Q HN 0.384 nan 8.270 nan 0.000 0.483 54 A N 0.084 122.967 122.820 0.105 0.000 2.540 54 A HA 0.307 4.615 4.320 -0.019 0.000 0.239 54 A C -0.168 177.539 177.584 0.205 0.000 1.061 54 A CA 0.301 52.427 52.037 0.148 0.000 0.758 54 A CB 0.256 19.321 19.000 0.107 0.000 0.991 54 A HN 0.245 nan 8.150 nan 0.000 0.502 55 T N 2.492 117.212 114.554 0.275 0.000 2.912 55 T HA 0.458 4.797 4.350 -0.019 0.000 0.326 55 T C 0.211 175.005 174.700 0.157 0.000 1.080 55 T CA -0.121 62.090 62.100 0.184 0.000 1.000 55 T CB 0.586 69.521 68.868 0.111 0.000 1.008 55 T HN 0.920 nan 8.240 nan 0.000 0.473 56 S N 3.191 118.879 115.700 -0.020 0.000 2.601 56 S HA 0.572 5.030 4.470 -0.019 0.000 0.271 56 S C 0.737 175.220 174.600 -0.196 0.000 1.305 56 S CA -0.835 57.114 58.200 -0.419 0.000 1.022 56 S CB 0.933 63.854 63.200 -0.465 0.000 0.940 56 S HN 0.573 nan 8.310 nan 0.000 0.525 57 L N 0.598 121.699 121.223 -0.203 0.000 2.588 57 L HA 0.417 4.746 4.340 -0.019 0.000 0.194 57 L C 0.682 177.536 176.870 -0.027 0.000 1.070 57 L CA -0.162 54.630 54.840 -0.081 0.000 0.852 57 L CB -0.004 42.018 42.059 -0.062 0.000 1.199 57 L HN 0.847 nan 8.230 nan 0.000 0.486 58 R N -0.692 119.782 120.500 -0.044 0.000 2.733 58 R HA 0.610 4.939 4.340 -0.019 0.000 0.272 58 R C -1.465 174.768 176.300 -0.111 0.000 1.029 58 R CA -0.611 55.481 56.100 -0.012 0.000 0.888 58 R CB 1.540 31.816 30.300 -0.041 0.000 1.251 58 R HN -0.046 nan 8.270 nan 0.000 0.464 59 I N 1.963 122.429 120.570 -0.174 0.000 2.498 59 I HA 0.616 4.775 4.170 -0.019 0.000 0.290 59 I C -1.449 174.553 176.117 -0.192 0.000 1.032 59 I CA -1.332 59.785 61.300 -0.304 0.000 1.073 59 I CB 1.684 39.291 38.000 -0.655 0.000 1.251 59 I HN 0.749 nan 8.210 nan 0.000 0.426 60 L N 4.912 126.051 121.223 -0.140 0.000 2.424 60 L HA 0.664 4.992 4.340 -0.019 0.000 0.258 60 L C -1.482 175.353 176.870 -0.059 0.000 0.995 60 L CA -0.834 53.946 54.840 -0.100 0.000 0.821 60 L CB 1.954 43.960 42.059 -0.089 0.000 1.383 60 L HN 0.468 nan 8.230 nan 0.000 0.410 61 N N 1.801 120.464 118.700 -0.061 0.000 2.485 61 N HA 0.180 4.909 4.740 -0.019 0.000 0.243 61 N C -0.213 175.252 175.510 -0.075 0.000 0.987 61 N CA -0.411 52.617 53.050 -0.037 0.000 0.940 61 N CB 0.965 39.429 38.487 -0.038 0.000 1.122 61 N HN 0.889 nan 8.380 nan 0.000 0.509 62 N N 2.938 121.550 118.700 -0.147 0.000 2.398 62 N HA 0.137 4.865 4.740 -0.019 0.000 0.188 62 N C 1.071 176.453 175.510 -0.214 0.000 1.122 62 N CA 0.459 53.382 53.050 -0.212 0.000 0.866 62 N CB 0.090 38.389 38.487 -0.314 0.000 0.970 62 N HN 0.625 nan 8.380 nan 0.000 0.462 63 G N 0.198 108.929 108.800 -0.115 0.000 2.175 63 G HA2 -0.313 3.635 3.960 -0.019 0.000 0.244 63 G HA3 -0.313 3.635 3.960 -0.019 0.000 0.244 63 G C 0.626 175.638 174.900 0.187 0.000 0.982 63 G CA 0.567 45.687 45.100 0.033 0.000 0.641 63 G HN 0.727 nan 8.290 nan 0.000 0.527 64 H N -1.652 117.511 119.070 0.155 0.000 3.643 64 H HA 0.710 5.267 4.556 0.001 0.000 0.256 64 H C 0.829 176.259 175.328 0.170 0.000 1.107 64 H CA 0.927 57.145 56.048 0.283 0.000 1.175 64 H CB 0.205 30.115 29.762 0.246 0.000 1.519 64 H HN 1.451 nan 8.280 nan 0.000 0.565 65 A N 1.106 123.880 122.820 -0.077 0.000 2.457 65 A HA 0.487 4.796 4.320 -0.019 0.000 0.305 65 A C -2.034 175.584 177.584 0.057 0.000 1.110 65 A CA -0.558 51.472 52.037 -0.012 0.000 0.616 65 A CB 0.421 19.355 19.000 -0.109 0.000 1.371 65 A HN 0.231 nan 8.150 nan 0.000 0.525 66 F N 0.282 120.280 119.950 0.081 0.000 2.529 66 F HA 0.764 5.268 4.527 -0.039 0.000 0.320 66 F C -0.671 175.123 175.800 -0.009 0.000 1.118 66 F CA -0.874 57.102 58.000 -0.041 0.000 0.915 66 F CB 1.263 40.193 39.000 -0.117 0.000 1.161 66 F HN 0.488 nan 8.300 nan 0.000 0.445 67 N N 2.582 121.274 118.700 -0.014 0.000 2.342 67 N HA 0.565 5.294 4.740 -0.019 0.000 0.293 67 N C -1.662 173.720 175.510 -0.213 0.000 1.026 67 N CA -1.048 51.937 53.050 -0.109 0.000 0.857 67 N CB 2.840 41.272 38.487 -0.093 0.000 1.256 67 N HN 0.430 nan 8.380 nan 0.000 0.484 68 V N 2.325 121.976 119.914 -0.440 0.000 2.333 68 V HA 0.176 4.284 4.120 -0.019 0.000 0.274 68 V C -0.055 175.783 176.094 -0.426 0.000 1.028 68 V CA -0.428 61.507 62.300 -0.609 0.000 0.851 68 V CB 0.774 31.916 31.823 -1.135 0.000 1.000 68 V HN 0.654 nan 8.190 nan 0.000 0.456 69 E N 4.248 124.254 120.200 -0.323 0.000 2.231 69 E HA 0.618 4.956 4.350 -0.019 0.000 0.277 69 E C -1.349 175.055 176.600 -0.327 0.000 0.999 69 E CA -0.320 55.975 56.400 -0.176 0.000 0.827 69 E CB 1.636 31.270 29.700 -0.110 0.000 1.101 69 E HN 0.499 nan 8.360 nan 0.000 0.393 70 F N 0.654 120.588 119.950 -0.027 0.000 2.563 70 F HA 0.166 4.682 4.527 -0.018 0.000 0.316 70 F C 0.132 175.949 175.800 0.028 0.000 1.076 70 F CA -1.208 56.797 58.000 0.008 0.000 0.921 70 F CB 1.351 40.349 39.000 -0.003 0.000 1.209 70 F HN 0.295 nan 8.300 nan 0.000 0.462 71 D N 1.915 122.444 120.400 0.215 0.000 2.346 71 D HA 0.068 4.696 4.640 -0.019 0.000 0.260 71 D C -0.126 176.285 176.300 0.185 0.000 1.252 71 D CA -0.072 54.021 54.000 0.154 0.000 0.895 71 D CB 0.445 41.312 40.800 0.111 0.000 1.097 71 D HN 0.542 nan 8.370 nan 0.000 0.489 72 D N 1.121 121.645 120.400 0.207 0.000 2.755 72 D HA -0.025 4.604 4.640 -0.019 0.000 0.257 72 D C 0.857 177.320 176.300 0.272 0.000 1.291 72 D CA -0.305 53.847 54.000 0.253 0.000 0.836 72 D CB -0.260 40.795 40.800 0.425 0.000 1.059 72 D HN 0.183 nan 8.370 nan 0.000 0.486 73 S N -0.934 114.875 115.700 0.182 0.000 2.527 73 S HA 0.041 4.500 4.470 -0.019 0.000 0.222 73 S C 0.641 175.316 174.600 0.125 0.000 0.985 73 S CA 0.124 58.419 58.200 0.158 0.000 0.921 73 S CB -0.049 63.216 63.200 0.109 0.000 0.772 73 S HN 0.315 nan 8.310 nan 0.000 0.529 74 Q N -0.084 119.774 119.800 0.096 0.000 2.534 74 Q HA 0.354 4.683 4.340 -0.019 0.000 0.290 74 Q C -2.024 173.989 176.000 0.023 0.000 0.991 74 Q CA -0.909 54.925 55.803 0.053 0.000 0.783 74 Q CB 1.133 29.898 28.738 0.044 0.000 1.470 74 Q HN 0.022 nan 8.270 nan 0.000 0.406 75 D N 1.696 122.092 120.400 -0.007 0.000 2.541 75 D HA 0.054 4.683 4.640 -0.019 0.000 0.231 75 D C 0.160 176.463 176.300 0.005 0.000 1.163 75 D CA 0.483 54.466 54.000 -0.027 0.000 1.077 75 D CB 0.339 41.113 40.800 -0.043 0.000 1.110 75 D HN 0.308 nan 8.370 nan 0.000 0.499 76 K N 0.305 120.720 120.400 0.025 0.000 2.214 76 K HA 0.247 4.556 4.320 -0.019 0.000 0.201 76 K C 0.627 177.266 176.600 0.066 0.000 1.049 76 K CA 0.245 56.560 56.287 0.048 0.000 0.978 76 K CB 0.725 33.265 32.500 0.067 0.000 0.842 76 K HN 0.143 nan 8.250 nan 0.000 0.474 77 A N 2.107 124.963 122.820 0.060 0.000 2.363 77 A HA 0.494 4.802 4.320 -0.019 0.000 0.296 77 A C -0.574 177.113 177.584 0.172 0.000 1.237 77 A CA -0.660 51.451 52.037 0.124 0.000 0.773 77 A CB 0.710 19.631 19.000 -0.131 0.000 1.153 77 A HN 0.036 nan 8.150 nan 0.000 0.473 78 V N 0.896 120.937 119.914 0.211 0.000 2.962 78 V HA 0.819 4.927 4.120 -0.019 0.000 0.313 78 V C -0.926 175.185 176.094 0.028 0.000 1.099 78 V CA -0.978 61.397 62.300 0.124 0.000 0.971 78 V CB 1.933 33.758 31.823 0.004 0.000 1.028 78 V HN 0.815 nan 8.190 nan 0.000 0.430 79 L N 3.519 124.710 121.223 -0.053 0.000 2.346 79 L HA 0.797 5.126 4.340 -0.019 0.000 0.276 79 L C -0.514 176.253 176.870 -0.171 0.000 1.006 79 L CA -0.434 54.251 54.840 -0.258 0.000 0.817 79 L CB 1.784 43.454 42.059 -0.648 0.000 1.272 79 L HN 1.161 nan 8.230 nan 0.000 0.421 80 K N 2.726 123.012 120.400 -0.190 0.000 2.556 80 K HA 0.809 5.117 4.320 -0.019 0.000 0.289 80 K C -0.218 176.290 176.600 -0.153 0.000 1.040 80 K CA -0.293 55.921 56.287 -0.122 0.000 0.894 80 K CB 1.392 33.856 32.500 -0.059 0.000 1.547 80 K HN 0.739 nan 8.250 nan 0.000 0.417 81 G N -0.597 108.140 108.800 -0.105 0.000 2.642 81 G HA2 0.184 4.132 3.960 -0.019 0.000 0.231 81 G HA3 0.184 4.132 3.960 -0.019 0.000 0.231 81 G C 0.582 175.411 174.900 -0.119 0.000 1.338 81 G CA 0.466 45.514 45.100 -0.087 0.000 0.883 81 G HN 1.847 nan 8.290 nan 0.000 0.570 82 G N -0.902 107.857 108.800 -0.068 0.000 2.583 82 G HA2 -0.020 3.928 3.960 -0.019 0.000 0.292 82 G HA3 -0.020 3.928 3.960 -0.019 0.000 0.292 82 G C -0.477 174.426 174.900 0.005 0.000 1.203 82 G CA 1.583 46.663 45.100 -0.032 0.000 0.987 82 G HN 1.606 nan 8.290 nan 0.000 0.554 83 P HA 0.295 nan 4.420 nan 0.000 0.261 83 P C 0.688 177.956 177.300 -0.052 0.000 1.268 83 P CA 0.155 63.251 63.100 -0.006 0.000 0.833 83 P CB -0.002 31.713 31.700 0.026 0.000 1.231 84 L N 0.289 121.444 121.223 -0.112 0.000 2.418 84 L HA 0.368 4.696 4.340 -0.019 0.000 0.265 84 L C 0.320 177.200 176.870 0.015 0.000 1.143 84 L CA -0.178 54.611 54.840 -0.085 0.000 0.809 84 L CB 0.352 42.259 42.059 -0.253 0.000 1.124 84 L HN -0.253 nan 8.230 nan 0.000 0.456 85 D N 2.200 122.663 120.400 0.105 0.000 2.454 85 D HA 0.535 5.163 4.640 -0.019 0.000 0.247 85 D C 0.295 176.656 176.300 0.102 0.000 1.129 85 D CA 0.366 54.415 54.000 0.082 0.000 0.877 85 D CB 1.690 42.525 40.800 0.058 0.000 1.082 85 D HN 0.785 nan 8.370 nan 0.000 0.537 86 G N 1.714 110.540 108.800 0.043 0.000 2.566 86 G HA2 -0.132 3.816 3.960 -0.019 0.000 0.599 86 G HA3 -0.132 3.816 3.960 -0.019 0.000 0.599 86 G C -0.577 174.333 174.900 0.016 0.000 1.292 86 G CA -0.958 44.120 45.100 -0.037 0.000 0.922 86 G HN 0.328 nan 8.290 nan 0.000 0.514 87 T N 0.833 115.321 114.554 -0.110 0.000 2.794 87 T HA 0.616 4.954 4.350 -0.019 0.000 0.280 87 T C -1.043 173.517 174.700 -0.233 0.000 0.987 87 T CA 0.034 62.084 62.100 -0.084 0.000 0.993 87 T CB 1.114 69.911 68.868 -0.119 0.000 0.939 87 T HN 0.485 nan 8.240 nan 0.000 0.449 88 Y N 2.078 122.265 120.300 -0.188 0.000 2.328 88 Y HA 0.454 4.992 4.550 -0.020 0.000 0.337 88 Y C 0.830 176.630 175.900 -0.167 0.000 0.966 88 Y CA -1.030 56.958 58.100 -0.187 0.000 1.136 88 Y CB 1.148 39.519 38.460 -0.148 0.000 1.170 88 Y HN 0.343 nan 8.280 nan 0.000 0.470 89 R N 2.960 123.314 120.500 -0.242 0.000 2.312 89 R HA 0.374 4.702 4.340 -0.019 0.000 0.311 89 R C -0.895 175.349 176.300 -0.093 0.000 1.004 89 R CA -1.146 54.806 56.100 -0.247 0.000 0.902 89 R CB 1.290 31.244 30.300 -0.577 0.000 1.073 89 R HN 0.567 nan 8.270 nan 0.000 0.457 90 L N 4.094 125.300 121.223 -0.029 0.000 2.462 90 L HA 0.068 4.397 4.340 -0.019 0.000 0.272 90 L C 0.513 177.315 176.870 -0.113 0.000 1.166 90 L CA 0.857 55.505 54.840 -0.321 0.000 0.880 90 L CB 0.432 42.150 42.059 -0.568 0.000 1.142 90 L HN 0.821 nan 8.230 nan 0.000 0.473 91 I N 2.281 122.834 120.570 -0.028 0.000 3.565 91 I HA 0.194 4.352 4.170 -0.019 0.000 0.287 91 I C -0.233 175.962 176.117 0.130 0.000 1.193 91 I CA 0.129 61.508 61.300 0.131 0.000 1.402 91 I CB 0.262 38.368 38.000 0.176 0.000 1.284 91 I HN 0.921 nan 8.210 nan 0.000 0.454 92 Q N 0.206 120.046 119.800 0.066 0.000 2.756 92 Q HA 0.387 4.715 4.340 -0.019 0.000 0.295 92 Q C -1.269 174.800 176.000 0.115 0.000 0.903 92 Q CA -0.779 55.102 55.803 0.130 0.000 0.768 92 Q CB 1.254 30.007 28.738 0.026 0.000 1.472 92 Q HN 0.142 nan 8.270 nan 0.000 0.416 93 F N -1.199 118.822 119.950 0.118 0.000 2.588 93 F HA 0.933 5.452 4.527 -0.013 0.000 0.310 93 F C -0.949 174.788 175.800 -0.105 0.000 1.082 93 F CA -0.578 57.375 58.000 -0.078 0.000 0.929 93 F CB 1.969 40.913 39.000 -0.094 0.000 1.254 93 F HN 0.886 nan 8.300 nan 0.000 0.455 94 H N -0.221 118.880 119.070 0.052 0.000 2.981 94 H HA 0.641 5.190 4.556 -0.013 0.000 0.327 94 H C -2.315 172.859 175.328 -0.256 0.000 1.342 94 H CA -1.044 54.915 56.048 -0.149 0.000 1.123 94 H CB 1.777 31.458 29.762 -0.134 0.000 1.851 94 H HN 0.642 nan 8.280 nan 0.000 0.531 95 F N -0.197 119.752 119.950 -0.002 0.000 2.631 95 F HA 0.501 5.012 4.527 -0.026 0.000 0.328 95 F C 0.051 175.934 175.800 0.137 0.000 1.067 95 F CA -0.681 57.449 58.000 0.217 0.000 0.969 95 F CB 1.793 41.022 39.000 0.381 0.000 1.332 95 F HN 0.446 nan 8.300 nan 0.000 0.490 96 H N 0.308 119.807 119.070 0.714 0.000 2.924 96 H HA 0.268 4.816 4.556 -0.013 0.000 0.333 96 H C -1.562 174.129 175.328 0.606 0.000 0.979 96 H CA -0.896 55.415 56.048 0.438 0.000 1.326 96 H CB 1.693 31.702 29.762 0.411 0.000 1.600 96 H HN 0.816 nan 8.280 nan 0.000 0.520 97 W N 2.388 123.984 121.300 0.494 0.000 3.017 97 W HA 0.758 5.395 4.660 -0.038 0.000 0.341 97 W C -0.537 176.240 176.519 0.430 0.000 1.180 97 W CA -1.325 56.267 57.345 0.411 0.000 1.097 97 W CB 0.572 30.280 29.460 0.415 0.000 1.468 97 W HN 0.617 nan 8.180 nan 0.000 0.584 98 G N -0.293 108.837 108.800 0.550 0.000 2.820 98 G HA2 0.422 4.370 3.960 -0.019 0.000 0.291 98 G HA3 0.422 4.370 3.960 -0.019 0.000 0.291 98 G C 0.207 175.372 174.900 0.442 0.000 1.323 98 G CA -0.429 44.961 45.100 0.484 0.000 1.055 98 G HN 0.804 nan 8.290 nan 0.000 0.520 99 S N -1.374 114.531 115.700 0.341 0.000 2.446 99 S HA 0.221 4.679 4.470 -0.019 0.000 0.225 99 S C 0.708 175.427 174.600 0.199 0.000 1.016 99 S CA 0.312 58.667 58.200 0.258 0.000 0.943 99 S CB -0.097 63.229 63.200 0.210 0.000 0.786 99 S HN 0.193 nan 8.310 nan 0.000 0.508 100 L N 1.469 122.804 121.223 0.187 0.000 2.283 100 L HA 0.525 4.854 4.340 -0.019 0.000 0.259 100 L C 0.097 177.032 176.870 0.109 0.000 1.027 100 L CA -0.397 54.518 54.840 0.124 0.000 0.828 100 L CB 1.163 43.282 42.059 0.100 0.000 1.380 100 L HN -0.030 nan 8.230 nan 0.000 0.425 101 D N 0.574 121.015 120.400 0.068 0.000 2.363 101 D HA 0.017 4.646 4.640 -0.019 0.000 0.226 101 D C 1.581 177.892 176.300 0.020 0.000 1.020 101 D CA 0.633 54.662 54.000 0.049 0.000 0.892 101 D CB 0.348 41.165 40.800 0.028 0.000 0.900 101 D HN 0.797 nan 8.370 nan 0.000 0.531 102 G N 0.004 108.812 108.800 0.013 0.000 2.985 102 G HA2 0.022 3.971 3.960 -0.019 0.000 0.209 102 G HA3 0.022 3.971 3.960 -0.019 0.000 0.209 102 G C 0.446 175.303 174.900 -0.071 0.000 1.165 102 G CA -0.076 45.006 45.100 -0.030 0.000 0.776 102 G HN 0.329 nan 8.290 nan 0.000 0.541 103 Q N -3.181 116.582 119.800 -0.062 0.000 2.575 103 Q HA 0.613 4.941 4.340 -0.019 0.000 0.290 103 Q C -0.027 175.852 176.000 -0.202 0.000 0.963 103 Q CA -0.509 55.165 55.803 -0.214 0.000 0.783 103 Q CB 1.388 30.014 28.738 -0.186 0.000 1.467 103 Q HN 0.283 nan 8.270 nan 0.000 0.402 104 G N 0.796 109.275 108.800 -0.534 0.000 4.366 104 G HA2 -0.088 3.860 3.960 -0.019 0.000 0.194 104 G HA3 -0.088 3.860 3.960 -0.019 0.000 0.194 104 G C -0.018 174.779 174.900 -0.171 0.000 1.275 104 G CA 0.098 45.068 45.100 -0.216 0.000 0.847 104 G HN 1.183 nan 8.290 nan 0.000 0.299 105 S N 0.842 116.540 115.700 -0.003 0.000 2.569 105 S HA 0.366 4.825 4.470 -0.019 0.000 0.274 105 S C 0.853 175.468 174.600 0.024 0.000 1.353 105 S CA 1.097 59.418 58.200 0.202 0.000 1.023 105 S CB 1.732 65.207 63.200 0.458 0.000 0.876 105 S HN 0.491 nan 8.310 nan 0.000 0.540 106 E N 0.868 121.148 120.200 0.132 0.000 2.079 106 E HA 0.029 4.368 4.350 -0.019 0.000 0.191 106 E C -0.079 176.479 176.600 -0.070 0.000 0.961 106 E CA 0.410 56.814 56.400 0.008 0.000 0.823 106 E CB -0.125 29.495 29.700 -0.133 0.000 0.789 106 E HN 0.800 nan 8.360 nan 0.000 0.459 107 H N 0.773 119.900 119.070 0.095 0.000 2.732 107 H HA 0.104 4.648 4.556 -0.020 0.000 0.351 107 H C 0.013 175.489 175.328 0.247 0.000 1.090 107 H CA 0.427 56.550 56.048 0.124 0.000 1.431 107 H CB 0.882 30.724 29.762 0.133 0.000 1.447 107 H HN 0.038 nan 8.280 nan 0.000 0.582 108 T N -0.372 114.279 114.554 0.162 0.000 2.930 108 T HA 0.653 4.992 4.350 -0.019 0.000 0.290 108 T C -0.745 173.903 174.700 -0.086 0.000 1.052 108 T CA -0.999 61.095 62.100 -0.009 0.000 1.017 108 T CB 1.389 70.203 68.868 -0.090 0.000 1.137 108 T HN 0.273 nan 8.240 nan 0.000 0.511 109 V N 2.138 121.949 119.914 -0.172 0.000 2.443 109 V HA 0.367 4.476 4.120 -0.019 0.000 0.293 109 V C -0.555 175.443 176.094 -0.160 0.000 1.021 109 V CA -0.655 61.523 62.300 -0.203 0.000 0.848 109 V CB 1.108 32.847 31.823 -0.141 0.000 0.998 109 V HN 1.118 nan 8.190 nan 0.000 0.424 110 D N 4.496 124.801 120.400 -0.158 0.000 2.751 110 D HA -0.186 4.443 4.640 -0.019 0.000 0.233 110 D C 1.053 177.296 176.300 -0.094 0.000 1.149 110 D CA 1.117 55.059 54.000 -0.096 0.000 0.682 110 D CB -0.458 40.312 40.800 -0.050 0.000 1.068 110 D HN 0.878 nan 8.370 nan 0.000 0.429 111 K N -2.810 117.522 120.400 -0.114 0.000 3.553 111 K HA -0.260 4.048 4.320 -0.019 0.000 0.303 111 K C 0.594 177.108 176.600 -0.144 0.000 1.327 111 K CA 1.312 57.533 56.287 -0.110 0.000 0.983 111 K CB -1.320 31.132 32.500 -0.081 0.000 1.275 111 K HN 0.546 nan 8.250 nan 0.000 0.453 112 K N 2.552 122.842 120.400 -0.184 0.000 2.368 112 K HA 0.126 4.435 4.320 -0.019 0.000 0.282 112 K C -0.429 175.965 176.600 -0.344 0.000 1.035 112 K CA 0.131 56.250 56.287 -0.280 0.000 0.973 112 K CB 0.546 32.829 32.500 -0.362 0.000 0.957 112 K HN -0.012 nan 8.250 nan 0.000 0.474 113 K N 3.430 123.621 120.400 -0.348 0.000 2.159 113 K HA 0.217 4.526 4.320 -0.019 0.000 0.266 113 K C -0.997 175.375 176.600 -0.379 0.000 0.975 113 K CA -0.665 55.439 56.287 -0.304 0.000 0.865 113 K CB 0.967 33.295 32.500 -0.287 0.000 1.087 113 K HN 0.388 nan 8.250 nan 0.000 0.446 114 Y N -0.134 120.072 120.300 -0.157 0.000 2.519 114 Y HA 0.234 4.772 4.550 -0.020 0.000 0.324 114 Y C 1.383 177.283 175.900 0.001 0.000 1.214 114 Y CA -0.370 57.695 58.100 -0.058 0.000 1.260 114 Y CB 1.146 39.624 38.460 0.031 0.000 1.311 114 Y HN 0.736 nan 8.280 nan 0.000 0.505 115 A N 0.994 123.953 122.820 0.231 0.000 1.940 115 A HA 0.268 4.577 4.320 -0.019 0.000 0.219 115 A C 0.826 178.561 177.584 0.252 0.000 1.176 115 A CA 1.953 54.094 52.037 0.174 0.000 0.631 115 A CB -0.606 18.479 19.000 0.141 0.000 0.814 115 A HN 0.845 nan 8.150 nan 0.000 0.446 116 A N -2.132 120.891 122.820 0.338 0.000 2.540 116 A HA 0.641 4.950 4.320 -0.019 0.000 0.291 116 A C -1.022 176.854 177.584 0.487 0.000 1.083 116 A CA -0.094 52.218 52.037 0.458 0.000 0.650 116 A CB 0.613 19.938 19.000 0.542 0.000 1.292 116 A HN 0.264 nan 8.150 nan 0.000 0.435 117 E N -0.071 120.460 120.200 0.552 0.000 2.275 117 E HA 0.537 4.876 4.350 -0.019 0.000 0.270 117 E C -2.063 174.777 176.600 0.400 0.000 0.882 117 E CA -0.654 56.005 56.400 0.431 0.000 0.758 117 E CB 1.804 31.737 29.700 0.388 0.000 1.195 117 E HN 0.812 nan 8.360 nan 0.000 0.419 118 L N 4.140 125.454 121.223 0.152 0.000 2.296 118 L HA 0.550 4.878 4.340 -0.019 0.000 0.286 118 L C -1.532 175.243 176.870 -0.159 0.000 1.023 118 L CA -0.184 54.505 54.840 -0.251 0.000 0.812 118 L CB 1.473 43.332 42.059 -0.332 0.000 1.223 118 L HN 0.419 nan 8.230 nan 0.000 0.421 119 D N 5.851 126.093 120.400 -0.263 0.000 2.492 119 D HA 0.427 5.055 4.640 -0.019 0.000 0.248 119 D C -0.914 175.265 176.300 -0.202 0.000 1.101 119 D CA 0.030 53.942 54.000 -0.147 0.000 0.840 119 D CB 2.076 42.864 40.800 -0.019 0.000 1.209 119 D HN 0.407 nan 8.370 nan 0.000 0.524 120 L N 1.836 123.011 121.223 -0.078 0.000 2.272 120 L HA 0.364 4.693 4.340 -0.019 0.000 0.289 120 L C -0.061 176.743 176.870 -0.110 0.000 1.032 120 L CA -0.804 53.992 54.840 -0.073 0.000 0.810 120 L CB 1.526 43.578 42.059 -0.012 0.000 1.205 120 L HN 0.031 nan 8.230 nan 0.000 0.422 121 V N 2.723 122.544 119.914 -0.154 0.000 2.394 121 V HA 0.451 4.560 4.120 -0.019 0.000 0.282 121 V C -0.524 175.477 176.094 -0.155 0.000 1.031 121 V CA -0.637 61.645 62.300 -0.029 0.000 0.881 121 V CB 0.928 32.826 31.823 0.125 0.000 0.982 121 V HN 0.683 nan 8.190 nan 0.000 0.451 122 H N 3.079 122.248 119.070 0.164 0.000 2.821 122 H HA 0.667 5.213 4.556 -0.017 0.000 0.373 122 H C -0.851 174.722 175.328 0.407 0.000 1.165 122 H CA -0.838 55.336 56.048 0.211 0.000 1.154 122 H CB 1.562 31.398 29.762 0.123 0.000 1.765 122 H HN 0.793 nan 8.280 nan 0.000 0.549 123 W N 0.950 122.494 121.300 0.407 0.000 2.736 123 W HA 0.439 5.087 4.660 -0.019 0.000 0.335 123 W C -0.748 175.796 176.519 0.042 0.000 1.059 123 W CA -0.896 56.623 57.345 0.291 0.000 1.226 123 W CB 1.046 30.701 29.460 0.325 0.000 1.416 123 W HN 0.458 nan 8.180 nan 0.000 0.505 124 N N 3.209 121.885 118.700 -0.040 0.000 2.429 124 N HA -0.010 4.718 4.740 -0.019 0.000 0.271 124 N C 0.620 176.037 175.510 -0.155 0.000 1.272 124 N CA 0.635 53.361 53.050 -0.540 0.000 0.921 124 N CB 0.816 38.992 38.487 -0.519 0.000 1.128 124 N HN 0.536 nan 8.380 nan 0.000 0.481 128 Y N 1.463 121.819 120.300 0.092 0.000 2.458 128 Y HA 0.351 4.889 4.550 -0.019 0.000 0.256 128 Y C 1.794 177.756 175.900 0.104 0.000 1.159 128 Y CA 0.575 58.724 58.100 0.082 0.000 1.261 128 Y CB 1.077 39.572 38.460 0.058 0.000 1.119 128 Y HN 0.458 nan 8.280 nan 0.000 0.524 129 G N 0.791 109.781 108.800 0.317 0.000 4.039 129 G HA2 -0.377 3.572 3.960 -0.019 0.000 0.220 129 G HA3 -0.377 3.572 3.960 -0.019 0.000 0.220 129 G C 0.098 175.097 174.900 0.165 0.000 1.391 129 G CA 0.748 45.999 45.100 0.251 0.000 0.920 129 G HN 0.508 nan 8.290 nan 0.000 0.599 130 D N -1.819 118.489 120.400 -0.154 0.000 2.636 130 D HA 0.638 5.267 4.640 -0.019 0.000 0.275 130 D C 0.830 176.565 176.300 -0.940 0.000 1.130 130 D CA -0.345 53.215 54.000 -0.734 0.000 1.031 130 D CB 0.158 40.764 40.800 -0.322 0.000 1.451 130 D HN 0.240 nan 8.370 nan 0.000 0.505 131 F N 0.512 119.703 119.950 -1.266 0.000 2.134 131 F HA 0.076 4.594 4.527 -0.016 0.000 0.299 131 F C 2.213 177.794 175.800 -0.365 0.000 1.097 131 F CA 2.332 59.811 58.000 -0.868 0.000 1.264 131 F CB -0.507 38.101 39.000 -0.655 0.000 1.001 131 F HN 0.497 nan 8.300 nan 0.000 0.479 132 G N 0.343 108.995 108.800 -0.247 0.000 2.422 132 G HA2 -0.227 3.722 3.960 -0.019 0.000 0.218 132 G HA3 -0.227 3.722 3.960 -0.019 0.000 0.218 132 G C 1.788 176.535 174.900 -0.255 0.000 1.146 132 G CA 0.664 45.637 45.100 -0.212 0.000 0.769 132 G HN 0.209 nan 8.290 nan 0.000 0.547 133 K N 0.768 121.029 120.400 -0.232 0.000 2.062 133 K HA 0.121 4.429 4.320 -0.019 0.000 0.205 133 K C 2.933 179.349 176.600 -0.306 0.000 1.051 133 K CA 0.985 57.154 56.287 -0.196 0.000 0.941 133 K CB -0.594 31.856 32.500 -0.082 0.000 0.719 133 K HN 0.246 nan 8.250 nan 0.000 0.440 134 A N 1.722 124.365 122.820 -0.295 0.000 1.908 134 A HA -0.148 4.161 4.320 -0.019 0.000 0.218 134 A C 2.260 179.614 177.584 -0.384 0.000 1.181 134 A CA 2.057 53.914 52.037 -0.300 0.000 0.627 134 A CB -0.903 18.065 19.000 -0.052 0.000 0.818 134 A HN 0.179 nan 8.150 nan 0.000 0.445 135 V N -2.696 116.925 119.914 -0.488 0.000 3.383 135 V HA -0.146 3.962 4.120 -0.019 0.000 0.272 135 V C 1.469 177.406 176.094 -0.262 0.000 1.181 135 V CA 1.854 63.916 62.300 -0.395 0.000 1.171 135 V CB -1.090 30.454 31.823 -0.465 0.000 0.800 135 V HN 0.637 nan 8.190 nan 0.000 0.515 136 Q N -0.183 119.447 119.800 -0.284 0.000 2.319 136 Q HA 0.237 4.566 4.340 -0.019 0.000 0.202 136 Q C -0.055 175.791 176.000 -0.257 0.000 0.896 136 Q CA 0.027 55.694 55.803 -0.226 0.000 0.942 136 Q CB 0.441 29.055 28.738 -0.207 0.000 1.083 136 Q HN 0.632 nan 8.270 nan 0.000 0.510 137 Q N 0.166 119.771 119.800 -0.326 0.000 2.353 137 Q HA 0.218 4.546 4.340 -0.019 0.000 0.268 137 Q C -1.990 173.936 176.000 -0.123 0.000 1.045 137 Q CA -2.198 53.412 55.803 -0.322 0.000 0.811 137 Q CB 1.545 29.834 28.738 -0.748 0.000 1.305 137 Q HN -0.090 nan 8.270 nan 0.000 0.447 138 P HA -0.156 nan 4.420 nan 0.000 0.218 138 P C 0.268 177.611 177.300 0.072 0.000 1.148 138 P CA 1.471 64.584 63.100 0.022 0.000 0.822 138 P CB 0.344 32.065 31.700 0.035 0.000 0.784 139 D N -1.851 118.632 120.400 0.137 0.000 2.501 139 D HA 0.135 4.764 4.640 -0.019 0.000 0.226 139 D C 1.708 178.218 176.300 0.350 0.000 1.198 139 D CA -0.311 53.826 54.000 0.229 0.000 0.830 139 D CB -1.065 39.875 40.800 0.233 0.000 1.014 139 D HN 0.032 nan 8.370 nan 0.000 0.496 140 G N 0.452 109.386 108.800 0.224 0.000 2.418 140 G HA2 0.012 3.960 3.960 -0.019 0.000 0.217 140 G HA3 0.012 3.960 3.960 -0.019 0.000 0.217 140 G C 0.655 175.736 174.900 0.302 0.000 1.158 140 G CA 0.523 45.745 45.100 0.204 0.000 0.771 140 G HN 0.321 nan 8.290 nan 0.000 0.545 141 L N -0.908 120.473 121.223 0.264 0.000 2.350 141 L HA 0.733 5.061 4.340 -0.019 0.000 0.260 141 L C -0.712 176.232 176.870 0.124 0.000 1.015 141 L CA -1.186 53.831 54.840 0.295 0.000 0.821 141 L CB 2.522 44.676 42.059 0.159 0.000 1.370 141 L HN 0.036 nan 8.230 nan 0.000 0.416 142 A N 1.663 124.520 122.820 0.062 0.000 2.357 142 A HA 0.760 5.068 4.320 -0.019 0.000 0.295 142 A C -1.078 176.389 177.584 -0.195 0.000 1.121 142 A CA -0.452 51.408 52.037 -0.296 0.000 0.742 142 A CB 1.408 19.955 19.000 -0.754 0.000 1.181 142 A HN 0.329 nan 8.150 nan 0.000 0.454 143 V N 3.406 123.044 119.914 -0.461 0.000 2.459 143 V HA 0.422 4.531 4.120 -0.019 0.000 0.295 143 V C -0.120 175.783 176.094 -0.319 0.000 1.029 143 V CA -0.497 61.513 62.300 -0.483 0.000 0.874 143 V CB 1.636 32.843 31.823 -1.027 0.000 0.985 143 V HN 0.805 nan 8.190 nan 0.000 0.438 144 L N 4.177 125.347 121.223 -0.088 0.000 2.262 144 L HA 0.690 5.018 4.340 -0.019 0.000 0.288 144 L C 0.632 177.523 176.870 0.034 0.000 1.035 144 L CA -0.119 54.706 54.840 -0.024 0.000 0.820 144 L CB 1.102 43.180 42.059 0.032 0.000 1.204 144 L HN 0.846 nan 8.230 nan 0.000 0.424 145 G N 5.714 114.557 108.800 0.073 0.000 2.343 145 G HA2 0.677 4.625 3.960 -0.019 0.000 0.319 145 G HA3 0.677 4.625 3.960 -0.019 0.000 0.319 145 G C -0.811 173.967 174.900 -0.205 0.000 1.126 145 G CA -0.375 44.730 45.100 0.008 0.000 0.889 145 G HN 0.510 nan 8.290 nan 0.000 0.457 146 I N 1.592 122.015 120.570 -0.245 0.000 2.512 146 I HA 0.302 4.461 4.170 -0.019 0.000 0.287 146 I C -0.919 175.061 176.117 -0.228 0.000 1.069 146 I CA -0.625 60.530 61.300 -0.242 0.000 1.056 146 I CB 2.092 40.041 38.000 -0.086 0.000 1.229 146 I HN 0.250 nan 8.210 nan 0.000 0.429 147 F N 5.857 125.766 119.950 -0.068 0.000 2.375 147 F HA 0.456 4.971 4.527 -0.020 0.000 0.333 147 F C -0.074 175.668 175.800 -0.098 0.000 1.104 147 F CA -0.582 57.311 58.000 -0.179 0.000 1.149 147 F CB 0.683 39.215 39.000 -0.781 0.000 1.190 147 F HN 0.139 nan 8.300 nan 0.000 0.533 148 L N 3.049 124.419 121.223 0.245 0.000 2.341 148 L HA 0.471 4.799 4.340 -0.019 0.000 0.278 148 L C -0.324 176.697 176.870 0.251 0.000 1.005 148 L CA -0.816 54.152 54.840 0.213 0.000 0.818 148 L CB 1.681 43.877 42.059 0.229 0.000 1.259 148 L HN 0.617 nan 8.230 nan 0.000 0.418 149 K N 1.758 122.282 120.400 0.207 0.000 2.340 149 K HA 0.832 5.140 4.320 -0.019 0.000 0.244 149 K C -1.267 175.401 176.600 0.113 0.000 0.973 149 K CA -0.947 55.480 56.287 0.232 0.000 0.828 149 K CB 2.034 34.698 32.500 0.272 0.000 1.226 149 K HN 0.148 nan 8.250 nan 0.000 0.437 150 V N 1.565 121.526 119.914 0.079 0.000 2.406 150 V HA 0.519 4.627 4.120 -0.019 0.000 0.272 150 V C 0.405 176.517 176.094 0.029 0.000 1.043 150 V CA 0.427 62.746 62.300 0.032 0.000 0.915 150 V CB 0.352 32.183 31.823 0.013 0.000 0.988 150 V HN 1.097 nan 8.190 nan 0.000 0.466 151 G N 3.518 112.330 108.800 0.020 0.000 3.078 151 G HA2 0.268 4.216 3.960 -0.019 0.000 0.131 151 G HA3 0.268 4.216 3.960 -0.019 0.000 0.131 151 G C -0.291 174.615 174.900 0.010 0.000 1.219 151 G CA -0.161 44.950 45.100 0.018 0.000 1.319 151 G HN 0.530 nan 8.290 nan 0.000 0.653 152 S N 0.720 116.428 115.700 0.014 0.000 2.592 152 S HA 0.612 5.070 4.470 -0.019 0.000 0.271 152 S C 0.742 175.348 174.600 0.009 0.000 1.326 152 S CA 0.167 58.374 58.200 0.011 0.000 1.024 152 S CB 1.267 64.475 63.200 0.014 0.000 0.921 152 S HN 1.107 nan 8.310 nan 0.000 0.527 153 A N 1.565 124.389 122.820 0.006 0.000 2.386 153 A HA 0.440 4.748 4.320 -0.019 0.000 0.246 153 A C 0.180 177.778 177.584 0.023 0.000 1.089 153 A CA -0.013 52.028 52.037 0.007 0.000 0.790 153 A CB 0.028 19.031 19.000 0.006 0.000 1.042 153 A HN 0.563 nan 8.150 nan 0.000 0.497 154 K N 1.659 122.079 120.400 0.034 0.000 2.521 154 K HA 0.474 4.782 4.320 -0.019 0.000 0.248 154 K C -2.427 174.219 176.600 0.077 0.000 0.978 154 K CA -2.172 54.150 56.287 0.058 0.000 0.947 154 K CB 1.291 33.838 32.500 0.079 0.000 1.165 154 K HN 0.253 nan 8.250 nan 0.000 0.445 155 P HA -0.167 nan 4.420 nan 0.000 0.215 155 P C 1.026 178.396 177.300 0.117 0.000 1.163 155 P CA 1.517 64.661 63.100 0.074 0.000 0.894 155 P CB 0.213 31.944 31.700 0.051 0.000 0.791 156 G N -0.505 108.367 108.800 0.120 0.000 2.499 156 G HA2 -0.236 3.713 3.960 -0.019 0.000 0.221 156 G HA3 -0.236 3.713 3.960 -0.019 0.000 0.221 156 G C 1.313 176.421 174.900 0.346 0.000 1.109 156 G CA 0.620 45.821 45.100 0.168 0.000 0.749 156 G HN 0.303 nan 8.290 nan 0.000 0.568 157 L N -0.582 120.819 121.223 0.297 0.000 2.554 157 L HA 0.367 4.695 4.340 -0.019 0.000 0.225 157 L C 2.343 179.373 176.870 0.267 0.000 1.104 157 L CA 0.996 56.041 54.840 0.341 0.000 0.866 157 L CB 0.112 42.320 42.059 0.248 0.000 1.047 157 L HN 0.160 nan 8.230 nan 0.000 0.468 158 Q N 0.394 120.322 119.800 0.213 0.000 2.124 158 Q HA -0.213 4.116 4.340 -0.019 0.000 0.202 158 Q C 2.120 178.223 176.000 0.172 0.000 0.977 158 Q CA 1.867 57.759 55.803 0.148 0.000 0.850 158 Q CB -0.084 28.718 28.738 0.106 0.000 0.901 158 Q HN 0.494 nan 8.270 nan 0.000 0.429 159 K N -0.970 119.589 120.400 0.265 0.000 2.063 159 K HA -0.139 4.170 4.320 -0.019 0.000 0.208 159 K C 1.894 178.665 176.600 0.284 0.000 1.048 159 K CA 1.601 58.066 56.287 0.296 0.000 0.928 159 K CB -0.110 32.645 32.500 0.425 0.000 0.713 159 K HN 0.113 nan 8.250 nan 0.000 0.442 160 V N 0.515 120.562 119.914 0.221 0.000 2.358 160 V HA -0.202 3.906 4.120 -0.019 0.000 0.246 160 V C 2.243 178.247 176.094 -0.149 0.000 1.047 160 V CA 1.338 63.626 62.300 -0.021 0.000 1.035 160 V CB -0.349 31.502 31.823 0.047 0.000 0.658 160 V HN 0.087 nan 8.190 nan 0.000 0.452 161 V N 0.494 120.401 119.914 -0.013 0.000 2.287 161 V HA -0.282 3.826 4.120 -0.019 0.000 0.248 161 V C 2.328 178.363 176.094 -0.097 0.000 1.053 161 V CA 2.392 64.661 62.300 -0.051 0.000 1.027 161 V CB -0.666 31.177 31.823 0.032 0.000 0.646 161 V HN 0.567 nan 8.190 nan 0.000 0.447 162 D N -0.723 119.657 120.400 -0.033 0.000 2.263 162 D HA -0.122 4.507 4.640 -0.019 0.000 0.208 162 D C 1.819 178.080 176.300 -0.065 0.000 0.971 162 D CA 1.180 55.162 54.000 -0.030 0.000 0.867 162 D CB -0.066 40.746 40.800 0.021 0.000 0.929 162 D HN 0.390 nan 8.370 nan 0.000 0.492 163 V N 0.679 120.529 119.914 -0.106 0.000 3.608 163 V HA 0.008 4.116 4.120 -0.019 0.000 0.269 163 V C 2.002 177.930 176.094 -0.277 0.000 1.245 163 V CA 0.208 62.415 62.300 -0.155 0.000 1.138 163 V CB -0.172 31.576 31.823 -0.124 0.000 0.841 163 V HN 0.143 nan 8.190 nan 0.000 0.451 164 L N -0.431 120.578 121.223 -0.358 0.000 2.079 164 L HA -0.172 4.156 4.340 -0.019 0.000 0.210 164 L C 2.292 179.000 176.870 -0.270 0.000 1.081 164 L CA 1.871 56.452 54.840 -0.431 0.000 0.752 164 L CB -0.913 40.827 42.059 -0.532 0.000 0.896 164 L HN 0.341 nan 8.230 nan 0.000 0.433 165 D N -0.001 120.286 120.400 -0.189 0.000 2.190 165 D HA -0.149 4.480 4.640 -0.019 0.000 0.200 165 D C 2.259 178.491 176.300 -0.114 0.000 0.992 165 D CA 1.275 55.199 54.000 -0.127 0.000 0.854 165 D CB 0.115 40.861 40.800 -0.090 0.000 0.936 165 D HN 0.200 nan 8.370 nan 0.000 0.462 166 S N -0.193 115.431 115.700 -0.126 0.000 2.489 166 S HA 0.009 4.467 4.470 -0.019 0.000 0.228 166 S C 1.542 176.073 174.600 -0.115 0.000 0.995 166 S CA 0.112 58.249 58.200 -0.106 0.000 0.934 166 S CB 0.184 63.325 63.200 -0.098 0.000 0.771 166 S HN 0.444 nan 8.310 nan 0.000 0.522 167 I N -1.858 118.618 120.570 -0.156 0.000 3.176 167 I HA 0.458 4.617 4.170 -0.019 0.000 0.339 167 I C 0.886 176.923 176.117 -0.133 0.000 1.505 167 I CA -0.482 60.732 61.300 -0.144 0.000 0.969 167 I CB 0.379 38.265 38.000 -0.189 0.000 1.636 167 I HN -0.161 nan 8.210 nan 0.000 0.523 168 K N 1.593 121.926 120.400 -0.110 0.000 2.074 168 K HA -0.101 4.207 4.320 -0.019 0.000 0.209 168 K C 0.803 177.369 176.600 -0.057 0.000 1.048 168 K CA 2.057 58.290 56.287 -0.089 0.000 0.926 168 K CB 0.043 32.503 32.500 -0.068 0.000 0.713 168 K HN 0.738 nan 8.250 nan 0.000 0.444 169 T N -1.907 112.620 114.554 -0.046 0.000 2.942 169 T HA 0.241 4.579 4.350 -0.019 0.000 0.289 169 T C -0.584 174.102 174.700 -0.023 0.000 1.044 169 T CA -1.089 60.998 62.100 -0.022 0.000 1.023 169 T CB 1.879 70.738 68.868 -0.014 0.000 1.123 169 T HN 0.003 nan 8.240 nan 0.000 0.512 170 K N 0.331 120.728 120.400 -0.004 0.000 2.466 170 K HA 0.287 4.595 4.320 -0.019 0.000 0.278 170 K C 1.355 177.942 176.600 -0.022 0.000 1.048 170 K CA 1.412 57.694 56.287 -0.009 0.000 1.088 170 K CB -0.610 31.896 32.500 0.010 0.000 0.884 170 K HN 1.119 nan 8.250 nan 0.000 0.478 171 G N 3.350 112.130 108.800 -0.034 0.000 2.232 171 G HA2 -0.189 3.759 3.960 -0.019 0.000 0.226 171 G HA3 -0.189 3.759 3.960 -0.019 0.000 0.226 171 G C -0.232 174.643 174.900 -0.042 0.000 0.996 171 G CA -0.313 44.766 45.100 -0.035 0.000 0.626 171 G HN 0.531 nan 8.290 nan 0.000 0.509 172 K N 1.476 121.847 120.400 -0.047 0.000 2.295 172 K HA 0.604 4.912 4.320 -0.019 0.000 0.270 172 K C 0.495 177.053 176.600 -0.070 0.000 1.011 172 K CA 0.700 56.953 56.287 -0.056 0.000 0.953 172 K CB 1.413 33.875 32.500 -0.064 0.000 0.956 172 K HN 0.928 nan 8.250 nan 0.000 0.477 173 S N -0.781 114.877 115.700 -0.070 0.000 2.579 173 S HA 0.836 5.294 4.470 -0.019 0.000 0.272 173 S C -1.402 173.155 174.600 -0.072 0.000 1.141 173 S CA -1.012 57.140 58.200 -0.080 0.000 0.843 173 S CB 2.132 65.291 63.200 -0.067 0.000 1.122 173 S HN 0.631 nan 8.310 nan 0.000 0.468 174 A N 1.144 123.918 122.820 -0.077 0.000 2.488 174 A HA 0.679 4.988 4.320 -0.019 0.000 0.298 174 A C -1.390 176.198 177.584 0.006 0.000 1.044 174 A CA -0.792 51.219 52.037 -0.042 0.000 0.693 174 A CB 0.906 19.872 19.000 -0.055 0.000 1.272 174 A HN 0.765 nan 8.150 nan 0.000 0.402 175 D N 0.519 120.935 120.400 0.026 0.000 2.525 175 D HA 0.290 4.919 4.640 -0.019 0.000 0.235 175 D C -0.890 175.501 176.300 0.151 0.000 1.137 175 D CA 1.557 55.587 54.000 0.050 0.000 0.868 175 D CB 0.281 41.094 40.800 0.022 0.000 1.180 175 D HN 0.390 nan 8.370 nan 0.000 0.465 176 F N 1.740 121.636 119.950 -0.090 0.000 3.167 176 F HA 0.117 4.640 4.527 -0.006 0.000 0.389 176 F C -0.293 175.459 175.800 -0.080 0.000 1.233 176 F CA -0.482 57.461 58.000 -0.094 0.000 1.238 176 F CB 0.468 39.380 39.000 -0.148 0.000 1.971 176 F HN 0.182 nan 8.300 nan 0.000 0.651 177 T N -0.507 113.929 114.554 -0.196 0.000 2.912 177 T HA 0.363 4.702 4.350 -0.019 0.000 0.280 177 T C 0.322 174.904 174.700 -0.196 0.000 0.989 177 T CA -0.316 61.691 62.100 -0.155 0.000 0.995 177 T CB 1.235 70.058 68.868 -0.075 0.000 1.077 177 T HN 0.522 nan 8.240 nan 0.000 0.531 178 N N -0.838 117.802 118.700 -0.101 0.000 2.727 178 N HA -0.184 4.545 4.740 -0.019 0.000 0.249 178 N C -1.163 174.308 175.510 -0.065 0.000 1.048 178 N CA 0.504 53.514 53.050 -0.066 0.000 0.714 178 N CB -1.650 36.799 38.487 -0.063 0.000 0.959 178 N HN 0.627 nan 8.380 nan 0.000 0.544 179 F N 1.145 120.979 119.950 -0.193 0.000 2.415 179 F HA 0.411 4.931 4.527 -0.011 0.000 0.348 179 F C -0.127 175.739 175.800 0.110 0.000 1.119 179 F CA -1.250 56.673 58.000 -0.128 0.000 1.069 179 F CB 1.018 39.878 39.000 -0.233 0.000 1.124 179 F HN -0.039 nan 8.300 nan 0.000 0.472 180 D N 8.513 128.470 120.400 -0.737 0.000 2.392 180 D HA 0.313 4.941 4.640 -0.019 0.000 0.228 180 D C -1.814 174.174 176.300 -0.519 0.000 1.074 180 D CA -2.534 51.232 54.000 -0.389 0.000 0.838 180 D CB 2.012 42.674 40.800 -0.230 0.000 1.067 180 D HN 0.277 nan 8.370 nan 0.000 0.511 181 P HA -0.090 nan 4.420 nan 0.000 0.220 181 P C 1.157 178.480 177.300 0.038 0.000 1.148 181 P CA 0.536 63.654 63.100 0.030 0.000 0.803 181 P CB 0.412 32.088 31.700 -0.041 0.000 0.782 182 R N -0.219 120.317 120.500 0.060 0.000 2.211 182 R HA -0.072 4.257 4.340 -0.019 0.000 0.240 182 R C 2.348 178.654 176.300 0.010 0.000 1.144 182 R CA 1.372 57.511 56.100 0.065 0.000 0.992 182 R CB -1.070 29.254 30.300 0.039 0.000 0.869 182 R HN 0.258 nan 8.270 nan 0.000 0.462 183 G N -0.249 108.527 108.800 -0.041 0.000 2.848 183 G HA2 -0.041 3.908 3.960 -0.019 0.000 0.208 183 G HA3 -0.041 3.908 3.960 -0.019 0.000 0.208 183 G C 1.029 175.958 174.900 0.049 0.000 1.152 183 G CA 0.038 45.131 45.100 -0.011 0.000 0.789 183 G HN 0.188 nan 8.290 nan 0.000 0.531 184 L N -0.243 121.011 121.223 0.053 0.000 2.731 184 L HA 0.397 4.725 4.340 -0.019 0.000 0.240 184 L C 0.566 177.459 176.870 0.038 0.000 1.120 184 L CA -0.205 54.675 54.840 0.067 0.000 0.913 184 L CB 0.161 42.245 42.059 0.041 0.000 1.213 184 L HN 0.024 nan 8.230 nan 0.000 0.515 185 L N 2.156 123.396 121.223 0.028 0.000 2.371 185 L HA 0.306 4.634 4.340 -0.019 0.000 0.272 185 L C -1.782 175.089 176.870 0.001 0.000 1.124 185 L CA -1.735 53.109 54.840 0.008 0.000 0.816 185 L CB 0.379 42.437 42.059 -0.001 0.000 1.129 185 L HN -0.130 nan 8.230 nan 0.000 0.448 186 P HA 0.042 nan 4.420 nan 0.000 0.274 186 P C 0.185 177.469 177.300 -0.027 0.000 1.256 186 P CA -0.450 62.642 63.100 -0.014 0.000 0.795 186 P CB 0.893 32.580 31.700 -0.022 0.000 1.038 187 E N 0.231 120.413 120.200 -0.029 0.000 2.051 187 E HA -0.096 4.242 4.350 -0.019 0.000 0.192 187 E C 0.502 177.071 176.600 -0.051 0.000 0.991 187 E CA 0.724 57.103 56.400 -0.036 0.000 0.799 187 E CB -0.113 29.568 29.700 -0.032 0.000 0.748 187 E HN 0.371 nan 8.360 nan 0.000 0.449 188 S N -0.530 115.129 115.700 -0.068 0.000 2.585 188 S HA 0.302 4.761 4.470 -0.019 0.000 0.277 188 S C 0.282 174.827 174.600 -0.091 0.000 1.241 188 S CA -0.687 57.457 58.200 -0.093 0.000 1.041 188 S CB 1.036 64.152 63.200 -0.140 0.000 0.987 188 S HN 0.340 nan 8.310 nan 0.000 0.512 189 L N 2.892 124.070 121.223 -0.075 0.000 3.017 189 L HA 0.332 4.661 4.340 -0.019 0.000 0.255 189 L C -0.383 176.504 176.870 0.029 0.000 1.247 189 L CA -0.293 54.529 54.840 -0.031 0.000 1.038 189 L CB 0.187 42.229 42.059 -0.027 0.000 1.380 189 L HN 0.530 nan 8.230 nan 0.000 0.548 190 D N 1.204 121.532 120.400 -0.119 0.000 2.424 190 D HA 0.256 4.884 4.640 -0.019 0.000 0.244 190 D C -0.431 175.763 176.300 -0.176 0.000 1.134 190 D CA 0.663 54.513 54.000 -0.249 0.000 0.881 190 D CB 0.809 41.229 40.800 -0.634 0.000 1.191 190 D HN 0.136 nan 8.370 nan 0.000 0.445 191 Y N -1.074 119.165 120.300 -0.102 0.000 2.689 191 Y HA 0.660 5.198 4.550 -0.018 0.000 0.333 191 Y C -1.467 174.451 175.900 0.031 0.000 1.190 191 Y CA -1.434 56.621 58.100 -0.074 0.000 1.063 191 Y CB 1.152 39.608 38.460 -0.006 0.000 1.294 191 Y HN 0.214 nan 8.280 nan 0.000 0.466 192 W N 0.822 122.403 121.300 0.469 0.000 2.666 192 W HA 0.623 5.271 4.660 -0.020 0.000 0.334 192 W C -0.900 175.879 176.519 0.432 0.000 1.051 192 W CA -0.776 56.773 57.345 0.340 0.000 1.224 192 W CB 2.340 31.967 29.460 0.279 0.000 1.405 192 W HN 0.702 nan 8.180 nan 0.000 0.513 193 T N 3.028 117.945 114.554 0.605 0.000 2.933 193 T HA 0.660 4.999 4.350 -0.019 0.000 0.305 193 T C -1.702 173.267 174.700 0.449 0.000 1.092 193 T CA -0.205 62.173 62.100 0.463 0.000 1.008 193 T CB 1.332 70.422 68.868 0.372 0.000 1.102 193 T HN 0.324 nan 8.240 nan 0.000 0.469 194 Y N 1.694 122.136 120.300 0.236 0.000 2.641 194 Y HA 0.721 5.259 4.550 -0.020 0.000 0.333 194 Y C -3.410 172.628 175.900 0.230 0.000 1.174 194 Y CA -2.569 55.649 58.100 0.196 0.000 1.057 194 Y CB 0.512 39.073 38.460 0.167 0.000 1.322 194 Y HN 0.398 nan 8.280 nan 0.000 0.457 195 P HA 0.525 nan 4.420 nan 0.000 0.287 195 P C -0.307 177.071 177.300 0.131 0.000 1.294 195 P CA 0.363 63.507 63.100 0.073 0.000 0.776 195 P CB 1.489 33.273 31.700 0.139 0.000 0.889 196 G N 1.499 110.362 108.800 0.106 0.000 3.039 196 G HA2 0.687 4.635 3.960 -0.019 0.000 0.202 196 G HA3 0.687 4.635 3.960 -0.019 0.000 0.202 196 G C -0.908 174.176 174.900 0.307 0.000 1.151 196 G CA -0.338 44.949 45.100 0.312 0.000 0.836 196 G HN 0.537 nan 8.290 nan 0.000 0.598 197 S N -1.670 114.294 115.700 0.439 0.000 2.819 197 S HA 0.700 5.158 4.470 -0.019 0.000 0.299 197 S C -0.662 174.204 174.600 0.444 0.000 1.192 197 S CA -0.784 57.611 58.200 0.326 0.000 0.847 197 S CB 0.781 64.108 63.200 0.211 0.000 1.224 197 S HN 0.587 nan 8.310 nan 0.000 0.537 198 L N 1.440 122.816 121.223 0.255 0.000 2.452 198 L HA 0.309 4.638 4.340 -0.019 0.000 0.267 198 L C 1.669 178.689 176.870 0.250 0.000 1.188 198 L CA 0.141 55.132 54.840 0.252 0.000 0.821 198 L CB 0.952 43.071 42.059 0.101 0.000 1.102 198 L HN 1.117 nan 8.230 nan 0.000 0.470 199 T N -3.631 111.102 114.554 0.299 0.000 3.086 199 T HA 0.068 4.406 4.350 -0.019 0.000 0.250 199 T C 0.500 175.318 174.700 0.197 0.000 1.074 199 T CA 0.121 62.376 62.100 0.259 0.000 0.988 199 T CB -0.157 68.870 68.868 0.265 0.000 0.988 199 T HN 0.711 nan 8.240 nan 0.000 0.530 200 T N -0.484 114.027 114.554 -0.071 0.000 2.900 200 T HA 0.646 4.985 4.350 -0.019 0.000 0.295 200 T C -3.424 170.712 174.700 -0.941 0.000 1.044 200 T CA -2.360 59.346 62.100 -0.658 0.000 0.995 200 T CB 1.891 70.445 68.868 -0.523 0.000 1.072 200 T HN -0.213 nan 8.240 nan 0.000 0.473 201 P HA 0.137 nan 4.420 nan 0.000 0.265 201 P C -1.775 174.910 177.300 -1.025 0.000 1.187 201 P CA -1.017 61.067 63.100 -1.693 0.000 0.766 201 P CB -0.041 29.859 31.700 -2.999 0.000 0.820 202 P HA 0.078 nan 4.420 nan 0.000 0.256 202 P C 0.224 177.338 177.300 -0.311 0.000 1.335 202 P CA 0.098 62.885 63.100 -0.521 0.000 0.808 202 P CB -0.219 31.385 31.700 -0.160 0.000 1.305 203 L N -2.123 118.913 121.223 -0.312 0.000 3.851 203 L HA -0.215 4.114 4.340 -0.019 0.000 0.438 203 L C 0.321 177.181 176.870 -0.017 0.000 1.171 203 L CA 0.158 54.932 54.840 -0.110 0.000 0.895 203 L CB -2.079 39.938 42.059 -0.070 0.000 1.800 203 L HN 0.131 nan 8.230 nan 0.000 0.960 204 L N 0.790 121.996 121.223 -0.029 0.000 2.513 204 L HA -0.001 4.327 4.340 -0.019 0.000 0.272 204 L C 1.255 178.144 176.870 0.030 0.000 1.187 204 L CA 0.354 55.189 54.840 -0.007 0.000 0.895 204 L CB 0.111 42.144 42.059 -0.043 0.000 1.147 204 L HN 0.198 nan 8.230 nan 0.000 0.483 205 E N 3.076 123.301 120.200 0.040 0.000 2.148 205 E HA 0.046 4.385 4.350 -0.019 0.000 0.308 205 E C 0.355 176.979 176.600 0.041 0.000 1.278 205 E CA -0.223 56.217 56.400 0.066 0.000 1.368 205 E CB -0.024 29.719 29.700 0.072 0.000 1.229 205 E HN 0.745 nan 8.360 nan 0.000 0.494 206 C N -1.453 117.863 119.300 0.027 0.000 3.240 206 C HA 0.424 4.872 4.460 -0.019 0.000 0.271 206 C C 0.395 175.388 174.990 0.006 0.000 1.534 206 C CA -0.680 58.337 59.018 -0.001 0.000 1.796 206 C CB -1.007 26.700 27.740 -0.055 0.000 2.892 206 C HN 0.131 nan 8.230 nan 0.000 0.566 207 V N 1.415 121.329 119.914 -0.000 0.000 2.628 207 V HA 0.530 4.639 4.120 -0.019 0.000 0.306 207 V C 0.007 176.019 176.094 -0.136 0.000 1.045 207 V CA 0.180 62.412 62.300 -0.114 0.000 0.905 207 V CB 1.922 33.581 31.823 -0.273 0.000 0.997 207 V HN 0.394 nan 8.190 nan 0.000 0.436 208 T N 3.783 118.206 114.554 -0.219 0.000 2.781 208 T HA 0.327 4.666 4.350 -0.019 0.000 0.305 208 T C -0.616 173.892 174.700 -0.321 0.000 1.001 208 T CA -0.071 61.908 62.100 -0.202 0.000 0.950 208 T CB 0.042 68.796 68.868 -0.190 0.000 0.955 208 T HN 0.549 nan 8.240 nan 0.000 0.471 209 W N 3.344 124.437 121.300 -0.346 0.000 2.261 209 W HA 0.585 5.231 4.660 -0.023 0.000 0.323 209 W C 0.041 176.455 176.519 -0.175 0.000 1.243 209 W CA -0.735 56.422 57.345 -0.314 0.000 1.210 209 W CB 0.579 29.713 29.460 -0.544 0.000 1.149 209 W HN 0.451 nan 8.180 nan 0.000 0.562 210 I N 4.129 124.769 120.570 0.116 0.000 2.493 210 I HA 0.164 4.322 4.170 -0.019 0.000 0.279 210 I C -0.903 175.294 176.117 0.133 0.000 1.045 210 I CA -0.717 60.607 61.300 0.040 0.000 1.106 210 I CB 0.929 38.772 38.000 -0.262 0.000 1.216 210 I HN -0.084 nan 8.210 nan 0.000 0.459 211 V N 6.827 126.901 119.914 0.266 0.000 2.350 211 V HA 0.367 4.475 4.120 -0.019 0.000 0.276 211 V C 0.339 176.595 176.094 0.270 0.000 1.028 211 V CA -0.573 61.853 62.300 0.209 0.000 0.860 211 V CB 1.463 33.419 31.823 0.222 0.000 0.990 211 V HN 0.473 nan 8.190 nan 0.000 0.453 212 L N 4.667 125.937 121.223 0.078 0.000 2.367 212 L HA 0.291 4.619 4.340 -0.019 0.000 0.275 212 L C 1.660 178.570 176.870 0.067 0.000 1.129 212 L CA -0.106 54.751 54.840 0.027 0.000 0.839 212 L CB 0.605 42.643 42.059 -0.034 0.000 1.133 212 L HN 0.705 nan 8.230 nan 0.000 0.453 213 K N 2.767 123.051 120.400 -0.193 0.000 2.032 213 K HA -0.149 4.160 4.320 -0.019 0.000 0.209 213 K C 0.764 177.337 176.600 -0.045 0.000 1.048 213 K CA 1.237 57.323 56.287 -0.334 0.000 0.927 213 K CB 0.175 32.117 32.500 -0.930 0.000 0.712 213 K HN 0.631 nan 8.250 nan 0.000 0.441 214 E N 2.159 122.299 120.200 -0.100 0.000 2.129 214 E HA 0.136 4.475 4.350 -0.019 0.000 0.283 214 E C -2.373 174.238 176.600 0.019 0.000 1.080 214 E CA -2.704 53.673 56.400 -0.039 0.000 0.867 214 E CB 0.871 30.524 29.700 -0.079 0.000 1.056 214 E HN 0.128 nan 8.360 nan 0.000 0.404 215 P HA 0.098 nan 4.420 nan 0.000 0.272 215 P C -0.345 176.982 177.300 0.045 0.000 1.230 215 P CA -0.055 63.065 63.100 0.034 0.000 0.788 215 P CB 0.477 32.154 31.700 -0.038 0.000 0.949 216 I N -2.086 118.520 120.570 0.060 0.000 2.648 216 I HA 0.675 4.834 4.170 -0.019 0.000 0.304 216 I C -0.219 175.946 176.117 0.080 0.000 1.009 216 I CA -0.946 60.393 61.300 0.064 0.000 1.114 216 I CB 2.172 40.215 38.000 0.071 0.000 1.293 216 I HN 0.259 nan 8.210 nan 0.000 0.449 217 S N 4.349 120.089 115.700 0.067 0.000 2.549 217 S HA 0.834 5.292 4.470 -0.019 0.000 0.297 217 S C -0.321 174.305 174.600 0.043 0.000 1.115 217 S CA -0.521 57.716 58.200 0.061 0.000 1.059 217 S CB 1.695 64.925 63.200 0.050 0.000 1.046 217 S HN 1.083 nan 8.310 nan 0.000 0.506 218 V N -0.243 119.684 119.914 0.022 0.000 2.876 218 V HA 0.888 4.996 4.120 -0.019 0.000 0.312 218 V C 0.052 176.124 176.094 -0.036 0.000 1.085 218 V CA -0.687 61.600 62.300 -0.022 0.000 0.945 218 V CB 1.266 33.039 31.823 -0.083 0.000 1.017 218 V HN 1.196 nan 8.190 nan 0.000 0.428 219 S N 1.707 117.379 115.700 -0.048 0.000 2.632 219 S HA 0.301 4.760 4.470 -0.019 0.000 0.267 219 S C 1.377 175.934 174.600 -0.072 0.000 1.276 219 S CA 0.419 58.594 58.200 -0.042 0.000 0.998 219 S CB 1.283 64.464 63.200 -0.031 0.000 0.953 219 S HN 1.441 nan 8.310 nan 0.000 0.547 220 S N 1.040 116.709 115.700 -0.052 0.000 2.387 220 S HA -0.161 4.298 4.470 -0.019 0.000 0.230 220 S C 1.804 176.357 174.600 -0.078 0.000 1.035 220 S CA 1.680 59.845 58.200 -0.057 0.000 1.014 220 S CB -0.790 62.392 63.200 -0.030 0.000 0.836 220 S HN 0.815 nan 8.310 nan 0.000 0.466 221 E N 1.168 121.328 120.200 -0.067 0.000 2.150 221 E HA -0.142 4.197 4.350 -0.019 0.000 0.193 221 E C 2.075 178.614 176.600 -0.102 0.000 0.985 221 E CA 0.794 57.154 56.400 -0.067 0.000 0.814 221 E CB -0.766 28.908 29.700 -0.043 0.000 0.752 221 E HN 0.679 nan 8.360 nan 0.000 0.466 222 Q N 0.779 120.498 119.800 -0.135 0.000 1.993 222 Q HA -0.098 4.230 4.340 -0.019 0.000 0.202 222 Q C 2.451 178.218 176.000 -0.389 0.000 0.984 222 Q CA 1.633 57.313 55.803 -0.205 0.000 0.837 222 Q CB -0.344 28.273 28.738 -0.201 0.000 0.902 222 Q HN 0.146 nan 8.270 nan 0.000 0.423 223 V N 1.224 120.865 119.914 -0.456 0.000 2.332 223 V HA -0.273 3.836 4.120 -0.019 0.000 0.248 223 V C 2.215 178.119 176.094 -0.317 0.000 1.055 223 V CA 1.535 63.487 62.300 -0.580 0.000 1.038 223 V CB -0.412 31.220 31.823 -0.318 0.000 0.651 223 V HN 0.365 nan 8.190 nan 0.000 0.450 224 L N -0.449 120.671 121.223 -0.173 0.000 2.043 224 L HA -0.265 4.063 4.340 -0.019 0.000 0.212 224 L C 2.633 179.463 176.870 -0.068 0.000 1.075 224 L CA 1.977 56.767 54.840 -0.083 0.000 0.752 224 L CB -0.582 41.445 42.059 -0.054 0.000 0.891 224 L HN 0.332 nan 8.230 nan 0.000 0.432 225 K N -0.962 119.392 120.400 -0.077 0.000 2.283 225 K HA -0.143 4.165 4.320 -0.019 0.000 0.202 225 K C 1.991 178.559 176.600 -0.053 0.000 1.048 225 K CA 1.043 57.297 56.287 -0.053 0.000 0.948 225 K CB -0.141 32.328 32.500 -0.051 0.000 0.742 225 K HN 0.164 nan 8.250 nan 0.000 0.458 226 F N 1.518 121.209 119.950 -0.433 0.000 2.186 226 F HA -0.047 4.476 4.527 -0.005 0.000 0.299 226 F C 1.983 177.463 175.800 -0.534 0.000 1.090 226 F CA 1.003 58.544 58.000 -0.764 0.000 1.307 226 F CB -0.332 37.958 39.000 -1.182 0.000 1.019 226 F HN -0.101 nan 8.300 nan 0.000 0.489 227 R N 0.048 120.514 120.500 -0.058 0.000 2.339 227 R HA -0.034 4.295 4.340 -0.019 0.000 0.199 227 R C 1.408 177.767 176.300 0.097 0.000 1.018 227 R CA 0.434 56.630 56.100 0.160 0.000 1.036 227 R CB -0.186 30.210 30.300 0.160 0.000 0.899 227 R HN 0.237 nan 8.270 nan 0.000 0.473 228 K N -0.093 120.316 120.400 0.015 0.000 2.374 228 K HA 0.090 4.399 4.320 -0.019 0.000 0.196 228 K C -0.111 176.474 176.600 -0.024 0.000 1.023 228 K CA -0.151 56.131 56.287 -0.008 0.000 1.103 228 K CB 0.381 32.858 32.500 -0.039 0.000 0.848 228 K HN -0.065 nan 8.250 nan 0.000 0.528 229 L N 1.362 122.578 121.223 -0.012 0.000 2.474 229 L HA 0.048 4.376 4.340 -0.019 0.000 0.259 229 L C 0.078 176.923 176.870 -0.041 0.000 1.232 229 L CA 0.605 55.431 54.840 -0.024 0.000 0.821 229 L CB 0.100 42.186 42.059 0.046 0.000 1.108 229 L HN 0.081 nan 8.230 nan 0.000 0.495 230 N N -0.275 118.394 118.700 -0.051 0.000 2.238 230 N HA 0.305 5.033 4.740 -0.019 0.000 0.302 230 N C 0.021 175.523 175.510 -0.013 0.000 1.072 230 N CA -0.620 52.408 53.050 -0.037 0.000 0.792 230 N CB 1.613 40.106 38.487 0.010 0.000 1.425 230 N HN 0.307 nan 8.380 nan 0.000 0.478 231 F N 0.644 120.626 119.950 0.054 0.000 2.149 231 F HA -0.033 4.461 4.527 -0.054 0.000 0.294 231 F C 1.726 177.527 175.800 0.002 0.000 1.095 231 F CA 0.314 58.334 58.000 0.033 0.000 1.276 231 F CB -0.255 38.770 39.000 0.042 0.000 1.023 231 F HN 0.505 nan 8.300 nan 0.000 0.480 232 N N 1.179 120.000 118.700 0.203 0.000 2.381 232 N HA 0.054 4.783 4.740 -0.019 0.000 0.241 232 N C 0.377 175.919 175.510 0.054 0.000 1.279 232 N CA 0.516 53.626 53.050 0.100 0.000 0.896 232 N CB 0.565 39.103 38.487 0.085 0.000 1.118 232 N HN 0.148 nan 8.380 nan 0.000 0.438 233 G N -0.447 108.370 108.800 0.028 0.000 2.507 233 G HA2 0.101 4.050 3.960 -0.019 0.000 0.271 233 G HA3 0.101 4.050 3.960 -0.019 0.000 0.271 233 G C -0.380 174.524 174.900 0.008 0.000 1.189 233 G CA -0.597 44.509 45.100 0.009 0.000 0.859 233 G HN 0.777 nan 8.290 nan 0.000 0.542 234 E N -0.252 119.948 120.200 -0.001 0.000 2.417 234 E HA 0.346 4.684 4.350 -0.019 0.000 0.261 234 E C 1.223 177.822 176.600 -0.001 0.000 1.000 234 E CA 0.880 57.278 56.400 -0.003 0.000 0.919 234 E CB -0.029 29.665 29.700 -0.010 0.000 0.955 234 E HN 1.033 nan 8.360 nan 0.000 0.455 235 G N 3.634 112.434 108.800 0.001 0.000 2.159 235 G HA2 -0.233 3.715 3.960 -0.019 0.000 0.227 235 G HA3 -0.233 3.715 3.960 -0.019 0.000 0.227 235 G C -0.178 174.725 174.900 0.005 0.000 0.986 235 G CA 0.235 45.336 45.100 0.001 0.000 0.651 235 G HN 0.584 nan 8.290 nan 0.000 0.523 236 E N 0.537 120.743 120.200 0.009 0.000 2.264 236 E HA 0.575 4.914 4.350 -0.019 0.000 0.260 236 E C -2.487 174.125 176.600 0.020 0.000 0.961 236 E CA -2.243 54.165 56.400 0.013 0.000 0.834 236 E CB 1.264 30.972 29.700 0.014 0.000 1.230 236 E HN 0.102 nan 8.360 nan 0.000 0.412 237 P HA -0.035 nan 4.420 nan 0.000 0.267 237 P C -0.834 176.493 177.300 0.045 0.000 1.200 237 P CA 0.157 63.276 63.100 0.031 0.000 0.772 237 P CB 0.421 32.139 31.700 0.030 0.000 0.855 238 E N 1.399 121.627 120.200 0.047 0.000 2.223 238 E HA 0.058 4.397 4.350 -0.019 0.000 0.282 238 E C -0.496 176.157 176.600 0.089 0.000 1.046 238 E CA -0.201 56.235 56.400 0.060 0.000 0.857 238 E CB 0.299 30.025 29.700 0.043 0.000 1.055 238 E HN 0.332 nan 8.360 nan 0.000 0.409 239 E N 5.578 125.855 120.200 0.129 0.000 2.149 239 E HA 0.185 4.523 4.350 -0.019 0.000 0.255 239 E C -0.655 176.060 176.600 0.192 0.000 0.888 239 E CA -0.552 55.980 56.400 0.221 0.000 0.742 239 E CB 0.685 30.582 29.700 0.328 0.000 1.164 239 E HN 0.580 nan 8.360 nan 0.000 0.422 240 L N 4.423 125.721 121.223 0.125 0.000 2.499 240 L HA 0.085 4.413 4.340 -0.019 0.000 0.273 240 L C 0.794 177.551 176.870 -0.188 0.000 1.195 240 L CA 0.445 55.299 54.840 0.024 0.000 0.882 240 L CB 0.403 42.504 42.059 0.072 0.000 1.133 240 L HN 0.578 nan 8.230 nan 0.000 0.483 241 M N 6.401 125.766 119.600 -0.392 0.000 2.383 241 M HA 0.352 4.821 4.480 -0.019 0.000 0.337 241 M C -0.781 175.398 176.300 -0.201 0.000 1.422 241 M CA -0.311 54.423 55.300 -0.943 0.000 1.333 241 M CB -0.015 32.216 32.600 -0.614 0.000 1.488 241 M HN 0.449 nan 8.290 nan 0.000 0.454 242 V N 1.252 121.041 119.914 -0.207 0.000 3.114 242 V HA 0.530 4.639 4.120 -0.019 0.000 0.308 242 V C -0.502 175.590 176.094 -0.002 0.000 1.168 242 V CA -1.029 61.285 62.300 0.024 0.000 1.015 242 V CB 1.897 33.847 31.823 0.211 0.000 1.050 242 V HN 0.764 nan 8.190 nan 0.000 0.433 243 D N 2.630 123.068 120.400 0.063 0.000 2.740 243 D HA -0.159 4.469 4.640 -0.019 0.000 0.231 243 D C 0.236 176.280 176.300 -0.426 0.000 1.194 243 D CA 1.410 55.422 54.000 0.020 0.000 0.673 243 D CB -0.827 39.974 40.800 0.002 0.000 0.995 243 D HN 1.048 nan 8.370 nan 0.000 0.411 244 N N 0.295 118.694 118.700 -0.502 0.000 2.758 244 N HA 0.068 4.797 4.740 -0.019 0.000 0.293 244 N C -0.138 175.070 175.510 -0.502 0.000 1.273 244 N CA -0.630 51.725 53.050 -1.159 0.000 1.022 244 N CB -0.334 37.669 38.487 -0.806 0.000 1.334 244 N HN 0.464 nan 8.380 nan 0.000 0.519 245 W N -0.411 120.778 121.300 -0.185 0.000 2.844 245 W HA 0.559 5.207 4.660 -0.019 0.000 0.340 245 W C -0.586 176.063 176.519 0.217 0.000 1.093 245 W CA -1.064 56.346 57.345 0.108 0.000 1.212 245 W CB 0.817 30.325 29.460 0.079 0.000 1.422 245 W HN -0.112 nan 8.180 nan 0.000 0.515 246 R N 2.810 123.555 120.500 0.408 0.000 2.474 246 R HA 0.510 4.839 4.340 -0.019 0.000 0.295 246 R C -2.424 174.022 176.300 0.244 0.000 0.980 246 R CA -1.466 54.744 56.100 0.184 0.000 0.934 246 R CB 1.488 31.870 30.300 0.137 0.000 1.101 246 R HN 0.099 nan 8.270 nan 0.000 0.469 247 P HA 0.068 nan 4.420 nan 0.000 0.271 247 P C -1.106 176.214 177.300 0.033 0.000 1.218 247 P CA -0.182 63.013 63.100 0.159 0.000 0.780 247 P CB 0.953 32.696 31.700 0.071 0.000 0.901 248 A N 2.943 125.768 122.820 0.008 0.000 2.540 248 A HA 0.097 4.405 4.320 -0.019 0.000 0.239 248 A C 0.323 177.871 177.584 -0.060 0.000 1.061 248 A CA 0.166 52.164 52.037 -0.064 0.000 0.758 248 A CB -0.343 18.609 19.000 -0.081 0.000 0.991 248 A HN 0.426 nan 8.150 nan 0.000 0.502 249 Q N 1.219 120.975 119.800 -0.074 0.000 2.193 249 Q HA 0.468 4.797 4.340 -0.019 0.000 0.246 249 Q C -2.414 173.551 176.000 -0.057 0.000 0.959 249 Q CA -2.025 53.747 55.803 -0.053 0.000 0.904 249 Q CB 0.153 28.875 28.738 -0.027 0.000 1.238 249 Q HN 0.531 nan 8.270 nan 0.000 0.469 250 P HA 0.005 nan 4.420 nan 0.000 0.268 250 P C 0.526 177.806 177.300 -0.035 0.000 1.204 250 P CA -0.227 62.850 63.100 -0.039 0.000 0.768 250 P CB 0.546 32.229 31.700 -0.028 0.000 0.842 251 L N 3.247 124.440 121.223 -0.049 0.000 2.093 251 L HA -0.040 4.288 4.340 -0.019 0.000 0.208 251 L C 0.554 177.421 176.870 -0.005 0.000 1.085 251 L CA 1.310 56.121 54.840 -0.048 0.000 0.755 251 L CB -1.044 40.969 42.059 -0.076 0.000 0.904 251 L HN 0.422 nan 8.230 nan 0.000 0.435 252 K N 1.625 122.023 120.400 -0.004 0.000 4.838 252 K HA -0.337 3.972 4.320 -0.019 0.000 0.300 252 K C 0.850 177.462 176.600 0.021 0.000 0.861 252 K CA 0.704 56.996 56.287 0.009 0.000 0.929 252 K CB -1.680 30.831 32.500 0.018 0.000 1.772 252 K HN 0.889 nan 8.250 nan 0.000 0.422 253 N N -1.537 117.173 118.700 0.016 0.000 1.678 253 N HA -0.315 4.414 4.740 -0.019 0.000 0.212 253 N C -0.241 175.289 175.510 0.033 0.000 1.147 253 N CA 1.175 54.239 53.050 0.023 0.000 4.069 253 N CB -0.936 37.568 38.487 0.028 0.000 0.680 253 N HN 0.466 nan 8.380 nan 0.000 0.280 254 R N 2.368 122.898 120.500 0.050 0.000 2.598 254 R HA -0.076 4.252 4.340 -0.019 0.000 0.266 254 R C 0.143 176.478 176.300 0.058 0.000 0.977 254 R CA 1.276 57.422 56.100 0.075 0.000 1.097 254 R CB 0.095 30.463 30.300 0.114 0.000 0.911 254 R HN 0.509 nan 8.270 nan 0.000 0.419 255 Q N 2.216 122.064 119.800 0.081 0.000 2.353 255 Q HA 0.379 4.707 4.340 -0.019 0.000 0.268 255 Q C -1.083 174.982 176.000 0.107 0.000 1.045 255 Q CA -0.689 55.154 55.803 0.067 0.000 0.811 255 Q CB 1.395 30.167 28.738 0.058 0.000 1.305 255 Q HN 0.504 nan 8.270 nan 0.000 0.447 256 I N 3.689 124.304 120.570 0.075 0.000 2.315 256 I HA 0.306 4.464 4.170 -0.019 0.000 0.291 256 I C -0.401 175.800 176.117 0.140 0.000 1.006 256 I CA -0.417 60.956 61.300 0.122 0.000 1.265 256 I CB 1.212 39.219 38.000 0.012 0.000 1.387 256 I HN 0.413 nan 8.210 nan 0.000 0.475 257 K N 5.046 125.559 120.400 0.189 0.000 2.123 257 K HA 0.809 5.118 4.320 -0.019 0.000 0.259 257 K C -0.640 176.056 176.600 0.160 0.000 0.960 257 K CA -0.600 55.762 56.287 0.125 0.000 0.872 257 K CB 2.124 34.668 32.500 0.074 0.000 1.079 257 K HN 0.656 nan 8.250 nan 0.000 0.440 258 A N 0.555 123.375 122.820 -0.000 0.000 2.355 258 A HA 0.359 4.667 4.320 -0.019 0.000 0.324 258 A C 0.386 177.770 177.584 -0.333 0.000 1.117 258 A CA -0.681 51.234 52.037 -0.203 0.000 0.785 258 A CB 1.175 19.893 19.000 -0.469 0.000 1.254 258 A HN 0.747 nan 8.150 nan 0.000 0.453 259 S N 0.208 115.647 115.700 -0.436 0.000 2.577 259 S HA 0.435 4.894 4.470 -0.019 0.000 0.219 259 S C 0.084 174.716 174.600 0.052 0.000 0.962 259 S CA 0.098 58.057 58.200 -0.401 0.000 0.921 259 S CB -0.882 61.685 63.200 -1.055 0.000 0.789 259 S HN 1.177 nan 8.310 nan 0.000 0.497 260 F N 0.000 119.949 119.950 -0.001 0.000 2.286 260 F HA 0.000 4.515 4.527 -0.019 0.000 0.279 260 F CA 0.000 58.019 58.000 0.031 0.000 1.383 260 F CB 0.000 38.910 39.000 -0.150 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574