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 1okn_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASFK 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 0.000 176.463 176.519 -0.094 0.000 1.175 5 W CA 0.000 57.324 57.345 -0.035 0.000 1.226 5 W CB 0.000 29.329 29.460 -0.219 0.000 1.126 6 G N 0.468 109.408 108.800 0.233 0.000 2.635 6 G HA2 0.499 4.453 3.960 -0.011 0.000 0.194 6 G HA3 0.499 4.453 3.960 -0.011 0.000 0.194 6 G C -2.079 172.741 174.900 -0.134 0.000 1.198 6 G CA -0.403 44.615 45.100 -0.136 0.000 0.972 6 G HN 0.500 nan 8.290 nan 0.000 0.520 7 Y N 0.860 121.151 120.300 -0.015 0.000 2.721 7 Y HA 0.515 5.052 4.550 -0.023 0.000 0.251 7 Y C 1.177 177.010 175.900 -0.112 0.000 1.136 7 Y CA -0.260 57.820 58.100 -0.033 0.000 1.142 7 Y CB 1.170 39.604 38.460 -0.043 0.000 1.212 7 Y HN 0.658 nan 8.280 nan 0.000 0.565 8 G N 0.056 108.844 108.800 -0.021 0.000 2.462 8 G HA2 0.277 4.231 3.960 -0.011 0.000 0.319 8 G HA3 0.277 4.231 3.960 -0.011 0.000 0.319 8 G C 0.781 175.632 174.900 -0.081 0.000 1.171 8 G CA -0.498 44.577 45.100 -0.042 0.000 0.920 8 G HN 0.121 nan 8.290 nan 0.000 0.499 9 K N -0.314 120.011 120.400 -0.124 0.000 2.089 9 K HA -0.220 4.094 4.320 -0.011 0.000 0.210 9 K C 1.752 178.178 176.600 -0.290 0.000 1.048 9 K CA 2.270 58.424 56.287 -0.222 0.000 0.926 9 K CB -0.568 31.723 32.500 -0.348 0.000 0.714 9 K HN 0.679 nan 8.250 nan 0.000 0.448 10 H N -1.239 117.756 119.070 -0.124 0.000 2.551 10 H HA 0.140 4.688 4.556 -0.013 0.000 0.266 10 H C 0.310 175.206 175.328 -0.720 0.000 0.964 10 H CA 0.865 56.705 56.048 -0.347 0.000 1.180 10 H CB 0.162 29.816 29.762 -0.179 0.000 1.408 10 H HN 0.498 nan 8.280 nan 0.000 0.563 11 N N -0.470 118.037 118.700 -0.321 0.000 2.232 11 N HA 0.091 4.825 4.740 -0.011 0.000 0.240 11 N C 0.557 176.110 175.510 0.071 0.000 1.307 11 N CA 0.182 53.133 53.050 -0.165 0.000 0.859 11 N CB -0.092 38.375 38.487 -0.033 0.000 1.260 11 N HN 0.146 nan 8.380 nan 0.000 0.501 12 G N 1.325 110.120 108.800 -0.009 0.000 2.611 12 G HA2 0.288 4.242 3.960 -0.011 0.000 0.273 12 G HA3 0.288 4.242 3.960 -0.011 0.000 0.273 12 G C -1.467 173.079 174.900 -0.590 0.000 1.305 12 G CA -1.106 43.908 45.100 -0.142 0.000 1.010 12 G HN -0.074 nan 8.290 nan 0.000 0.509 13 P HA -0.139 nan 4.420 nan 0.000 0.218 13 P C 1.523 178.359 177.300 -0.774 0.000 1.150 13 P CA 1.141 63.203 63.100 -1.732 0.000 0.841 13 P CB 0.253 31.263 31.700 -1.150 0.000 0.784 14 E N -2.068 117.890 120.200 -0.403 0.000 2.427 14 E HA -0.115 4.229 4.350 -0.011 0.000 0.196 14 E C 1.508 178.021 176.600 -0.144 0.000 1.028 14 E CA 0.845 57.105 56.400 -0.233 0.000 0.864 14 E CB -0.458 29.091 29.700 -0.251 0.000 0.813 14 E HN 0.577 nan 8.360 nan 0.000 0.514 15 H N -2.118 116.916 119.070 -0.060 0.000 2.729 15 H HA 0.013 4.564 4.556 -0.008 0.000 0.263 15 H C 1.338 176.745 175.328 0.130 0.000 0.961 15 H CA -0.125 55.952 56.048 0.047 0.000 1.217 15 H CB 0.165 29.962 29.762 0.058 0.000 1.447 15 H HN 0.176 nan 8.280 nan 0.000 0.496 16 W N 2.207 123.594 121.300 0.145 0.000 2.308 16 W HA -0.213 4.442 4.660 -0.010 0.000 0.301 16 W C 2.501 179.082 176.519 0.103 0.000 1.220 16 W CA 1.683 59.101 57.345 0.122 0.000 1.240 16 W CB -1.366 28.116 29.460 0.038 0.000 1.142 16 W HN 0.584 nan 8.180 nan 0.000 0.521 17 H N -0.779 118.451 119.070 0.268 0.000 2.457 17 H HA -0.067 4.483 4.556 -0.010 0.000 0.297 17 H C 1.861 177.242 175.328 0.088 0.000 1.092 17 H CA 1.991 58.133 56.048 0.155 0.000 1.309 17 H CB -0.676 29.133 29.762 0.078 0.000 1.382 17 H HN 0.062 nan 8.280 nan 0.000 0.535 18 K N -0.034 120.017 120.400 -0.581 0.000 2.148 18 K HA -0.101 4.213 4.320 -0.011 0.000 0.204 18 K C 1.223 177.678 176.600 -0.240 0.000 1.050 18 K CA 1.505 57.543 56.287 -0.415 0.000 0.942 18 K CB 0.190 32.482 32.500 -0.346 0.000 0.724 18 K HN 0.490 nan 8.250 nan 0.000 0.446 19 D N -0.939 119.299 120.400 -0.270 0.000 2.338 19 D HA 0.032 4.666 4.640 -0.011 0.000 0.208 19 D C -0.309 175.477 176.300 -0.858 0.000 0.997 19 D CA 0.654 54.306 54.000 -0.579 0.000 0.880 19 D CB 0.526 40.879 40.800 -0.745 0.000 0.980 19 D HN 0.026 nan 8.370 nan 0.000 0.509 20 F N 0.413 120.350 119.950 -0.023 0.000 2.564 20 F HA 0.317 4.836 4.527 -0.012 0.000 0.361 20 F C -1.884 173.937 175.800 0.034 0.000 1.161 20 F CA -2.084 55.902 58.000 -0.024 0.000 1.198 20 F CB 1.750 40.694 39.000 -0.093 0.000 1.424 20 F HN -0.250 nan 8.300 nan 0.000 0.517 21 P HA -0.230 nan 4.420 nan 0.000 0.217 21 P C 2.015 179.396 177.300 0.134 0.000 1.148 21 P CA 1.367 64.543 63.100 0.126 0.000 0.834 21 P CB 0.357 32.099 31.700 0.070 0.000 0.783 22 I N -1.268 119.380 120.570 0.131 0.000 3.010 22 I HA -0.211 3.953 4.170 -0.011 0.000 0.271 22 I C 1.761 177.946 176.117 0.113 0.000 1.293 22 I CA 0.532 61.894 61.300 0.103 0.000 1.452 22 I CB -0.199 37.851 38.000 0.084 0.000 1.082 22 I HN -0.089 nan 8.210 nan 0.000 0.484 23 A N 0.505 123.421 122.820 0.161 0.000 2.032 23 A HA -0.219 4.095 4.320 -0.011 0.000 0.221 23 A C 1.969 179.622 177.584 0.115 0.000 1.165 23 A CA 1.459 53.600 52.037 0.174 0.000 0.645 23 A CB -0.315 18.847 19.000 0.271 0.000 0.807 23 A HN 0.463 nan 8.150 nan 0.000 0.453 24 K N -0.034 120.421 120.400 0.092 0.000 2.570 24 K HA 0.243 4.557 4.320 -0.011 0.000 0.210 24 K C 0.921 177.546 176.600 0.042 0.000 1.048 24 K CA 0.053 56.365 56.287 0.042 0.000 1.167 24 K CB 0.457 32.963 32.500 0.010 0.000 0.892 24 K HN 0.406 nan 8.250 nan 0.000 0.480 25 G N 0.872 109.707 108.800 0.058 0.000 2.583 25 G HA2 -0.049 3.904 3.960 -0.011 0.000 0.275 25 G HA3 -0.049 3.904 3.960 -0.011 0.000 0.275 25 G C 0.551 175.480 174.900 0.050 0.000 1.342 25 G CA -0.310 44.821 45.100 0.053 0.000 1.030 25 G HN 0.120 nan 8.290 nan 0.000 0.520 26 E N -0.593 119.638 120.200 0.051 0.000 2.447 26 E HA 0.002 4.346 4.350 -0.011 0.000 0.195 26 E C 1.146 177.791 176.600 0.075 0.000 1.028 26 E CA 0.294 56.726 56.400 0.053 0.000 0.876 26 E CB 0.316 30.043 29.700 0.045 0.000 0.885 26 E HN 0.636 nan 8.360 nan 0.000 0.500 27 R N 0.562 121.115 120.500 0.089 0.000 2.638 27 R HA 0.286 4.619 4.340 -0.011 0.000 0.261 27 R C -0.210 176.179 176.300 0.149 0.000 1.515 27 R CA -0.394 55.783 56.100 0.128 0.000 1.623 27 R CB 0.418 30.787 30.300 0.116 0.000 1.347 27 R HN -0.230 nan 8.270 nan 0.000 0.705 28 Q N 0.899 120.784 119.800 0.142 0.000 2.205 28 Q HA 0.468 4.801 4.340 -0.011 0.000 0.249 28 Q C -0.474 175.627 176.000 0.168 0.000 0.948 28 Q CA -0.489 55.399 55.803 0.142 0.000 0.895 28 Q CB 2.300 31.098 28.738 0.101 0.000 1.249 28 Q HN 0.421 nan 8.270 nan 0.000 0.458 29 S N 1.744 117.534 115.700 0.149 0.000 2.568 29 S HA 0.644 5.108 4.470 -0.011 0.000 0.293 29 S C -2.344 172.233 174.600 -0.038 0.000 1.089 29 S CA -1.116 57.106 58.200 0.037 0.000 0.945 29 S CB 2.098 65.327 63.200 0.047 0.000 1.077 29 S HN 0.443 nan 8.310 nan 0.000 0.485 30 P HA 0.551 nan 4.420 nan 0.000 0.302 30 P C -0.900 176.183 177.300 -0.363 0.000 1.307 30 P CA -0.414 62.302 63.100 -0.639 0.000 0.754 30 P CB 0.567 31.803 31.700 -0.773 0.000 1.298 31 V N -5.006 114.652 119.914 -0.427 0.000 3.232 31 V HA 0.535 4.649 4.120 -0.011 0.000 0.303 31 V C -1.199 174.784 176.094 -0.185 0.000 1.311 31 V CA -1.016 61.135 62.300 -0.247 0.000 1.061 31 V CB 1.380 33.017 31.823 -0.310 0.000 1.085 31 V HN 0.418 nan 8.190 nan 0.000 0.447 32 D N 0.651 120.956 120.400 -0.158 0.000 2.264 32 D HA 0.495 5.129 4.640 -0.011 0.000 0.250 32 D C -0.386 175.791 176.300 -0.205 0.000 1.113 32 D CA -0.164 53.754 54.000 -0.138 0.000 0.871 32 D CB 1.066 41.800 40.800 -0.112 0.000 1.167 32 D HN 0.659 nan 8.370 nan 0.000 0.447 33 I N 3.554 123.973 120.570 -0.252 0.000 2.287 33 I HA 0.101 4.264 4.170 -0.011 0.000 0.290 33 I C 0.348 176.241 176.117 -0.373 0.000 1.069 33 I CA -0.412 60.640 61.300 -0.414 0.000 1.237 33 I CB 0.759 38.330 38.000 -0.716 0.000 1.418 33 I HN 0.325 nan 8.210 nan 0.000 0.481 34 D N 5.845 126.092 120.400 -0.255 0.000 2.383 34 D HA -0.009 4.625 4.640 -0.011 0.000 0.245 34 D C 1.504 177.705 176.300 -0.166 0.000 1.263 34 D CA 0.005 53.910 54.000 -0.159 0.000 0.936 34 D CB 1.111 41.860 40.800 -0.085 0.000 1.053 34 D HN 0.665 nan 8.370 nan 0.000 0.507 35 T N 1.437 115.872 114.554 -0.198 0.000 2.778 35 T HA -0.233 4.111 4.350 -0.011 0.000 0.269 35 T C 1.536 176.131 174.700 -0.174 0.000 1.050 35 T CA 1.093 63.098 62.100 -0.158 0.000 1.137 35 T CB -0.217 68.576 68.868 -0.125 0.000 0.860 35 T HN 0.504 nan 8.240 nan 0.000 0.468 36 H N 0.764 119.840 119.070 0.010 0.000 2.482 36 H HA 0.129 4.678 4.556 -0.010 0.000 0.286 36 H C 2.097 177.426 175.328 0.002 0.000 1.017 36 H CA 1.551 57.606 56.048 0.012 0.000 1.322 36 H CB -0.147 29.618 29.762 0.006 0.000 1.426 36 H HN 0.470 nan 8.280 nan 0.000 0.546 37 T N 0.346 114.945 114.554 0.074 0.000 3.065 37 T HA 0.229 4.573 4.350 -0.011 0.000 0.252 37 T C 1.128 175.839 174.700 0.019 0.000 1.099 37 T CA 0.223 62.345 62.100 0.038 0.000 1.063 37 T CB 0.029 68.903 68.868 0.010 0.000 0.948 37 T HN 0.296 nan 8.240 nan 0.000 0.506 38 A N 2.014 124.838 122.820 0.007 0.000 2.462 38 A HA 0.388 4.701 4.320 -0.011 0.000 0.243 38 A C 0.497 178.105 177.584 0.040 0.000 1.076 38 A CA -0.055 51.997 52.037 0.027 0.000 0.773 38 A CB 0.250 19.288 19.000 0.064 0.000 1.010 38 A HN 0.012 nan 8.150 nan 0.000 0.493 39 K N 2.074 122.500 120.400 0.044 0.000 2.263 39 K HA 0.190 4.504 4.320 -0.011 0.000 0.272 39 K C -1.277 175.338 176.600 0.024 0.000 1.033 39 K CA -0.501 55.805 56.287 0.032 0.000 0.884 39 K CB 0.739 33.249 32.500 0.016 0.000 1.107 39 K HN 0.656 nan 8.250 nan 0.000 0.460 40 Y N 3.542 123.785 120.300 -0.094 0.000 2.650 40 Y HA 0.009 4.552 4.550 -0.011 0.000 0.331 40 Y C -0.311 175.542 175.900 -0.078 0.000 1.165 40 Y CA -0.303 57.713 58.100 -0.139 0.000 1.473 40 Y CB 0.278 38.653 38.460 -0.141 0.000 1.224 40 Y HN 0.449 nan 8.280 nan 0.000 0.533 41 D N 9.423 129.474 120.400 -0.581 0.000 2.427 41 D HA 0.260 4.894 4.640 -0.011 0.000 0.226 41 D C -1.927 173.928 176.300 -0.741 0.000 1.076 41 D CA -2.510 51.181 54.000 -0.514 0.000 0.849 41 D CB 1.671 42.348 40.800 -0.206 0.000 1.052 41 D HN 0.393 nan 8.370 nan 0.000 0.515 42 P HA -0.114 nan 4.420 nan 0.000 0.223 42 P C 0.973 178.158 177.300 -0.192 0.000 1.151 42 P CA 0.595 63.410 63.100 -0.475 0.000 0.787 42 P CB 0.261 31.787 31.700 -0.290 0.000 0.788 43 S N -0.502 115.105 115.700 -0.155 0.000 2.489 43 S HA 0.003 4.467 4.470 -0.011 0.000 0.228 43 S C 1.157 175.738 174.600 -0.033 0.000 0.995 43 S CA -0.075 58.084 58.200 -0.069 0.000 0.934 43 S CB -1.310 61.859 63.200 -0.052 0.000 0.771 43 S HN 0.064 nan 8.310 nan 0.000 0.522 44 L N 2.641 123.839 121.223 -0.042 0.000 2.584 44 L HA 0.103 4.437 4.340 -0.011 0.000 0.272 44 L C 0.590 177.502 176.870 0.069 0.000 1.195 44 L CA 0.071 54.934 54.840 0.039 0.000 0.920 44 L CB 0.205 42.296 42.059 0.052 0.000 1.173 44 L HN 0.227 nan 8.230 nan 0.000 0.489 45 K N 4.520 124.971 120.400 0.084 0.000 2.118 45 K HA 0.334 4.647 4.320 -0.011 0.000 0.240 45 K C -2.242 174.428 176.600 0.117 0.000 1.035 45 K CA -1.539 54.791 56.287 0.072 0.000 0.899 45 K CB 0.039 32.562 32.500 0.038 0.000 1.085 45 K HN 0.297 nan 8.250 nan 0.000 0.498 46 P HA 0.087 nan 4.420 nan 0.000 0.275 46 P C -0.729 176.595 177.300 0.039 0.000 1.228 46 P CA -0.294 62.858 63.100 0.088 0.000 0.786 46 P CB 0.532 32.255 31.700 0.038 0.000 0.927 47 L N 1.741 122.982 121.223 0.030 0.000 2.380 47 L HA 0.229 4.563 4.340 -0.011 0.000 0.273 47 L C 0.395 177.195 176.870 -0.116 0.000 1.138 47 L CA 0.214 54.985 54.840 -0.116 0.000 0.832 47 L CB 0.656 42.605 42.059 -0.184 0.000 1.124 47 L HN 0.345 nan 8.230 nan 0.000 0.454 48 S N 3.571 119.180 115.700 -0.151 0.000 2.622 48 S HA 0.388 4.852 4.470 -0.011 0.000 0.283 48 S C -0.682 173.798 174.600 -0.200 0.000 1.197 48 S CA -0.612 57.503 58.200 -0.141 0.000 1.146 48 S CB 0.585 63.726 63.200 -0.099 0.000 1.007 48 S HN 0.320 nan 8.310 nan 0.000 0.478 49 V N 4.891 124.651 119.914 -0.258 0.000 2.334 49 V HA 0.390 4.504 4.120 -0.011 0.000 0.267 49 V C 0.077 175.944 176.094 -0.378 0.000 1.040 49 V CA -0.477 61.571 62.300 -0.420 0.000 0.866 49 V CB 1.047 32.527 31.823 -0.571 0.000 1.019 49 V HN 0.804 nan 8.190 nan 0.000 0.468 50 S N 5.189 120.750 115.700 -0.233 0.000 2.512 50 S HA 0.435 4.898 4.470 -0.011 0.000 0.291 50 S C -0.099 174.592 174.600 0.152 0.000 1.151 50 S CA -0.388 57.772 58.200 -0.066 0.000 1.120 50 S CB 0.115 63.303 63.200 -0.020 0.000 1.029 50 S HN 0.645 nan 8.310 nan 0.000 0.485 51 Y N 1.745 122.027 120.300 -0.031 0.000 2.507 51 Y HA 0.099 4.644 4.550 -0.008 0.000 0.254 51 Y C 1.855 177.749 175.900 -0.009 0.000 1.171 51 Y CA -1.451 56.634 58.100 -0.026 0.000 1.238 51 Y CB -0.380 38.058 38.460 -0.036 0.000 1.148 51 Y HN 0.583 nan 8.280 nan 0.000 0.525 52 D N -0.483 119.997 120.400 0.133 0.000 2.182 52 D HA -0.183 4.451 4.640 -0.011 0.000 0.201 52 D C 0.711 177.051 176.300 0.066 0.000 0.986 52 D CA 1.175 55.221 54.000 0.075 0.000 0.847 52 D CB 0.054 40.879 40.800 0.041 0.000 0.942 52 D HN 0.209 nan 8.370 nan 0.000 0.467 53 Q N 0.393 120.237 119.800 0.072 0.000 2.201 53 Q HA 0.440 4.773 4.340 -0.011 0.000 0.236 53 Q C -0.116 175.933 176.000 0.082 0.000 0.857 53 Q CA -0.366 55.474 55.803 0.063 0.000 1.025 53 Q CB 0.783 29.550 28.738 0.049 0.000 1.124 53 Q HN 0.354 nan 8.270 nan 0.000 0.473 54 A N 0.715 123.595 122.820 0.099 0.000 2.445 54 A HA 0.421 4.735 4.320 -0.011 0.000 0.242 54 A C 0.018 177.730 177.584 0.213 0.000 1.075 54 A CA 0.342 52.469 52.037 0.150 0.000 0.777 54 A CB 0.397 19.465 19.000 0.113 0.000 1.013 54 A HN 0.132 nan 8.150 nan 0.000 0.493 55 T N 2.114 116.855 114.554 0.312 0.000 2.930 55 T HA 0.454 4.798 4.350 -0.011 0.000 0.313 55 T C 0.026 174.771 174.700 0.075 0.000 1.019 55 T CA -0.225 61.982 62.100 0.179 0.000 1.004 55 T CB 0.695 69.632 68.868 0.115 0.000 0.987 55 T HN 0.914 nan 8.240 nan 0.000 0.456 56 S N 2.959 118.546 115.700 -0.189 0.000 2.617 56 S HA 0.633 5.097 4.470 -0.011 0.000 0.269 56 S C 0.740 175.181 174.600 -0.266 0.000 1.292 56 S CA -0.848 56.977 58.200 -0.626 0.000 1.010 56 S CB 1.070 63.930 63.200 -0.567 0.000 0.944 56 S HN 0.590 nan 8.310 nan 0.000 0.536 57 L N -0.164 120.915 121.223 -0.239 0.000 2.678 57 L HA 0.499 4.833 4.340 -0.011 0.000 0.211 57 L C 1.035 177.873 176.870 -0.054 0.000 1.043 57 L CA -0.099 54.680 54.840 -0.102 0.000 0.881 57 L CB 0.213 42.233 42.059 -0.066 0.000 1.361 57 L HN 0.701 nan 8.230 nan 0.000 0.484 58 R N -0.008 120.451 120.500 -0.069 0.000 2.734 58 R HA 0.585 4.919 4.340 -0.011 0.000 0.271 58 R C -2.081 174.157 176.300 -0.104 0.000 1.021 58 R CA -0.603 55.472 56.100 -0.042 0.000 0.893 58 R CB 2.846 33.112 30.300 -0.056 0.000 1.244 58 R HN -0.009 nan 8.270 nan 0.000 0.464 59 I N 3.285 123.762 120.570 -0.153 0.000 2.498 59 I HA 0.459 4.622 4.170 -0.011 0.000 0.290 59 I C -1.763 174.245 176.117 -0.182 0.000 1.032 59 I CA -1.022 60.111 61.300 -0.278 0.000 1.073 59 I CB 1.739 39.375 38.000 -0.607 0.000 1.251 59 I HN 0.576 nan 8.210 nan 0.000 0.426 60 L N 7.965 129.113 121.223 -0.125 0.000 2.401 60 L HA 0.563 4.896 4.340 -0.011 0.000 0.266 60 L C -1.321 175.526 176.870 -0.039 0.000 0.991 60 L CA -0.311 54.478 54.840 -0.085 0.000 0.818 60 L CB 1.850 43.861 42.059 -0.080 0.000 1.321 60 L HN 0.601 nan 8.230 nan 0.000 0.413 61 N N 2.383 121.057 118.700 -0.042 0.000 2.462 61 N HA 0.182 4.915 4.740 -0.011 0.000 0.242 61 N C -0.304 175.168 175.510 -0.063 0.000 1.010 61 N CA -0.310 52.732 53.050 -0.014 0.000 0.939 61 N CB 0.694 39.174 38.487 -0.011 0.000 1.127 61 N HN 0.786 nan 8.380 nan 0.000 0.509 62 N N 2.932 121.550 118.700 -0.138 0.000 2.314 62 N HA 0.168 4.901 4.740 -0.011 0.000 0.200 62 N C 1.081 176.459 175.510 -0.220 0.000 1.135 62 N CA 0.330 53.248 53.050 -0.220 0.000 0.835 62 N CB 0.197 38.469 38.487 -0.358 0.000 0.989 62 N HN 0.638 nan 8.380 nan 0.000 0.478 63 G N 0.468 109.217 108.800 -0.084 0.000 2.241 63 G HA2 -0.328 3.626 3.960 -0.011 0.000 0.244 63 G HA3 -0.328 3.626 3.960 -0.011 0.000 0.244 63 G C 0.672 175.728 174.900 0.259 0.000 0.998 63 G CA 0.508 45.647 45.100 0.066 0.000 0.621 63 G HN 0.731 nan 8.290 nan 0.000 0.519 64 H N -1.069 118.113 119.070 0.186 0.000 3.622 64 H HA 0.708 5.272 4.556 0.014 0.000 0.259 64 H C 0.667 176.114 175.328 0.200 0.000 1.145 64 H CA 0.897 57.131 56.048 0.311 0.000 1.178 64 H CB 0.448 30.360 29.762 0.249 0.000 1.542 64 H HN 1.556 nan 8.280 nan 0.000 0.586 65 A N 1.137 123.966 122.820 0.015 0.000 2.415 65 A HA 0.433 4.747 4.320 -0.011 0.000 0.294 65 A C -2.040 175.552 177.584 0.014 0.000 1.019 65 A CA -0.706 51.346 52.037 0.026 0.000 0.603 65 A CB 0.172 19.141 19.000 -0.051 0.000 1.382 65 A HN 0.248 nan 8.150 nan 0.000 0.483 66 F N 0.242 120.233 119.950 0.067 0.000 2.444 66 F HA 0.761 5.269 4.527 -0.033 0.000 0.342 66 F C -0.378 175.389 175.800 -0.055 0.000 1.121 66 F CA -0.899 57.062 58.000 -0.064 0.000 0.997 66 F CB 1.072 39.979 39.000 -0.155 0.000 1.130 66 F HN 0.479 nan 8.300 nan 0.000 0.454 67 N N 2.303 121.008 118.700 0.008 0.000 2.400 67 N HA 0.546 5.280 4.740 -0.011 0.000 0.288 67 N C -1.508 173.901 175.510 -0.169 0.000 1.024 67 N CA -0.986 52.021 53.050 -0.071 0.000 0.894 67 N CB 2.483 40.938 38.487 -0.054 0.000 1.173 67 N HN 0.452 nan 8.380 nan 0.000 0.487 68 V N 2.356 122.042 119.914 -0.380 0.000 2.364 68 V HA 0.167 4.281 4.120 -0.011 0.000 0.272 68 V C 0.068 175.973 176.094 -0.316 0.000 1.036 68 V CA -0.382 61.615 62.300 -0.505 0.000 0.880 68 V CB 0.714 31.932 31.823 -1.008 0.000 0.991 68 V HN 0.668 nan 8.190 nan 0.000 0.460 69 E N 3.899 123.965 120.200 -0.222 0.000 2.248 69 E HA 0.642 4.986 4.350 -0.011 0.000 0.272 69 E C -1.322 175.170 176.600 -0.179 0.000 1.008 69 E CA -0.356 55.997 56.400 -0.078 0.000 0.856 69 E CB 1.670 31.332 29.700 -0.062 0.000 1.120 69 E HN 0.495 nan 8.360 nan 0.000 0.397 70 F N 0.357 120.305 119.950 -0.003 0.000 2.577 70 F HA 0.167 4.688 4.527 -0.011 0.000 0.318 70 F C -0.133 175.693 175.800 0.043 0.000 1.065 70 F CA -1.121 56.895 58.000 0.028 0.000 0.929 70 F CB 1.566 40.580 39.000 0.022 0.000 1.237 70 F HN 0.330 nan 8.300 nan 0.000 0.468 71 D N 1.359 121.895 120.400 0.227 0.000 2.374 71 D HA 0.103 4.737 4.640 -0.011 0.000 0.240 71 D C -0.163 176.251 176.300 0.190 0.000 1.229 71 D CA -0.234 53.864 54.000 0.164 0.000 0.895 71 D CB 0.291 41.157 40.800 0.111 0.000 1.046 71 D HN 0.464 nan 8.370 nan 0.000 0.498 72 D N 1.497 122.026 120.400 0.216 0.000 2.738 72 D HA -0.028 4.606 4.640 -0.011 0.000 0.246 72 D C 0.605 177.060 176.300 0.259 0.000 1.270 72 D CA -0.287 53.858 54.000 0.242 0.000 0.833 72 D CB -0.281 40.753 40.800 0.389 0.000 1.040 72 D HN 0.206 nan 8.370 nan 0.000 0.487 73 S N -1.453 114.356 115.700 0.182 0.000 2.593 73 S HA 0.110 4.573 4.470 -0.011 0.000 0.217 73 S C 0.632 175.304 174.600 0.119 0.000 0.966 73 S CA -0.208 58.089 58.200 0.162 0.000 0.914 73 S CB 0.104 63.374 63.200 0.116 0.000 0.776 73 S HN 0.275 nan 8.310 nan 0.000 0.523 74 Q N 0.104 119.960 119.800 0.094 0.000 2.482 74 Q HA 0.292 4.625 4.340 -0.011 0.000 0.286 74 Q C -2.034 173.982 176.000 0.027 0.000 1.007 74 Q CA -0.852 54.984 55.803 0.054 0.000 0.801 74 Q CB 1.450 30.217 28.738 0.049 0.000 1.455 74 Q HN 0.088 nan 8.270 nan 0.000 0.398 75 D N 2.094 122.494 120.400 -0.000 0.000 2.367 75 D HA 0.063 4.697 4.640 -0.011 0.000 0.255 75 D C 0.185 176.490 176.300 0.009 0.000 1.300 75 D CA 0.632 54.620 54.000 -0.021 0.000 0.959 75 D CB 0.597 41.377 40.800 -0.033 0.000 1.064 75 D HN 0.311 nan 8.370 nan 0.000 0.509 76 K N 0.655 121.069 120.400 0.023 0.000 2.344 76 K HA 0.300 4.614 4.320 -0.011 0.000 0.200 76 K C 0.328 176.963 176.600 0.058 0.000 1.132 76 K CA 0.027 56.341 56.287 0.046 0.000 0.935 76 K CB 0.967 33.507 32.500 0.068 0.000 1.089 76 K HN 0.206 nan 8.250 nan 0.000 0.496 77 A N 2.075 124.920 122.820 0.041 0.000 2.522 77 A HA 0.489 4.802 4.320 -0.011 0.000 0.285 77 A C -0.525 177.151 177.584 0.154 0.000 1.198 77 A CA -0.679 51.416 52.037 0.096 0.000 0.742 77 A CB 0.673 19.537 19.000 -0.228 0.000 1.176 77 A HN 0.015 nan 8.150 nan 0.000 0.444 78 V N 0.177 120.216 119.914 0.209 0.000 3.113 78 V HA 0.943 5.057 4.120 -0.011 0.000 0.316 78 V C -0.883 175.266 176.094 0.091 0.000 1.125 78 V CA -1.079 61.307 62.300 0.143 0.000 1.026 78 V CB 1.768 33.605 31.823 0.024 0.000 1.080 78 V HN 0.878 nan 8.190 nan 0.000 0.444 79 L N 2.333 123.540 121.223 -0.026 0.000 2.386 79 L HA 0.898 5.231 4.340 -0.011 0.000 0.271 79 L C -0.439 176.340 176.870 -0.151 0.000 0.993 79 L CA 0.017 54.717 54.840 -0.233 0.000 0.819 79 L CB 1.601 43.273 42.059 -0.644 0.000 1.294 79 L HN 1.156 nan 8.230 nan 0.000 0.414 80 K N 2.971 123.270 120.400 -0.169 0.000 2.614 80 K HA 0.881 5.194 4.320 -0.011 0.000 0.293 80 K C -0.314 176.207 176.600 -0.131 0.000 1.045 80 K CA -0.443 55.781 56.287 -0.104 0.000 0.880 80 K CB 0.904 33.379 32.500 -0.041 0.000 1.552 80 K HN 1.139 nan 8.250 nan 0.000 0.404 81 G N -0.446 108.302 108.800 -0.086 0.000 2.615 81 G HA2 0.226 4.179 3.960 -0.011 0.000 0.218 81 G HA3 0.226 4.179 3.960 -0.011 0.000 0.218 81 G C 0.601 175.444 174.900 -0.095 0.000 1.339 81 G CA 0.440 45.497 45.100 -0.072 0.000 0.884 81 G HN 1.942 nan 8.290 nan 0.000 0.559 82 G N -0.570 108.204 108.800 -0.044 0.000 2.611 82 G HA2 -0.067 3.887 3.960 -0.011 0.000 0.301 82 G HA3 -0.067 3.887 3.960 -0.011 0.000 0.301 82 G C -0.238 174.675 174.900 0.021 0.000 1.233 82 G CA 1.788 46.886 45.100 -0.002 0.000 0.993 82 G HN 1.564 nan 8.290 nan 0.000 0.553 83 P HA 0.206 nan 4.420 nan 0.000 0.240 83 P C 0.950 178.236 177.300 -0.023 0.000 1.190 83 P CA 0.391 63.501 63.100 0.018 0.000 0.781 83 P CB 0.034 31.761 31.700 0.046 0.000 0.931 84 L N 0.641 121.816 121.223 -0.080 0.000 2.436 84 L HA 0.285 4.619 4.340 -0.011 0.000 0.265 84 L C 0.477 177.367 176.870 0.033 0.000 1.168 84 L CA 0.229 55.043 54.840 -0.044 0.000 0.815 84 L CB 0.184 42.149 42.059 -0.157 0.000 1.109 84 L HN -0.191 nan 8.230 nan 0.000 0.462 85 D N 2.248 122.708 120.400 0.100 0.000 2.440 85 D HA 0.523 5.156 4.640 -0.011 0.000 0.252 85 D C 0.129 176.475 176.300 0.076 0.000 1.180 85 D CA 0.229 54.267 54.000 0.063 0.000 0.894 85 D CB 1.878 42.704 40.800 0.042 0.000 1.111 85 D HN 0.782 nan 8.370 nan 0.000 0.544 86 G N 1.499 110.326 108.800 0.045 0.000 2.462 86 G HA2 -0.110 3.843 3.960 -0.011 0.000 0.685 86 G HA3 -0.110 3.843 3.960 -0.011 0.000 0.685 86 G C -0.597 174.323 174.900 0.033 0.000 1.295 86 G CA -1.013 44.077 45.100 -0.017 0.000 0.941 86 G HN 0.266 nan 8.290 nan 0.000 0.554 87 T N 0.746 115.253 114.554 -0.078 0.000 2.837 87 T HA 0.632 4.976 4.350 -0.011 0.000 0.285 87 T C -1.011 173.586 174.700 -0.172 0.000 0.984 87 T CA 0.115 62.185 62.100 -0.051 0.000 1.049 87 T CB 1.070 69.879 68.868 -0.098 0.000 0.947 87 T HN 0.467 nan 8.240 nan 0.000 0.472 88 Y N 1.493 121.684 120.300 -0.181 0.000 2.341 88 Y HA 0.461 5.004 4.550 -0.012 0.000 0.338 88 Y C 0.759 176.532 175.900 -0.212 0.000 0.965 88 Y CA -1.114 56.865 58.100 -0.202 0.000 1.108 88 Y CB 1.265 39.654 38.460 -0.119 0.000 1.180 88 Y HN 0.370 nan 8.280 nan 0.000 0.458 89 R N 2.509 122.778 120.500 -0.384 0.000 2.357 89 R HA 0.361 4.695 4.340 -0.011 0.000 0.296 89 R C -0.912 175.293 176.300 -0.159 0.000 1.052 89 R CA -1.068 54.810 56.100 -0.370 0.000 0.988 89 R CB 1.030 30.884 30.300 -0.744 0.000 1.025 89 R HN 0.545 nan 8.270 nan 0.000 0.469 90 L N 4.596 125.772 121.223 -0.080 0.000 2.418 90 L HA 0.098 4.431 4.340 -0.011 0.000 0.274 90 L C 0.557 177.366 176.870 -0.102 0.000 1.135 90 L CA 0.795 55.450 54.840 -0.308 0.000 0.870 90 L CB 0.499 42.222 42.059 -0.560 0.000 1.154 90 L HN 0.790 nan 8.230 nan 0.000 0.462 91 I N 2.772 123.361 120.570 0.032 0.000 3.445 91 I HA 0.155 4.318 4.170 -0.011 0.000 0.288 91 I C -0.169 176.048 176.117 0.168 0.000 1.198 91 I CA 0.167 61.585 61.300 0.197 0.000 1.417 91 I CB 0.235 38.423 38.000 0.313 0.000 1.205 91 I HN 0.920 nan 8.210 nan 0.000 0.448 92 Q N 0.259 120.127 119.800 0.114 0.000 2.829 92 Q HA 0.366 4.699 4.340 -0.011 0.000 0.296 92 Q C -1.303 174.807 176.000 0.183 0.000 0.893 92 Q CA -0.809 55.097 55.803 0.172 0.000 0.772 92 Q CB 1.149 29.933 28.738 0.078 0.000 1.489 92 Q HN 0.139 nan 8.270 nan 0.000 0.420 93 F N -1.041 118.977 119.950 0.112 0.000 2.608 93 F HA 0.895 5.420 4.527 -0.003 0.000 0.309 93 F C -1.172 174.574 175.800 -0.090 0.000 1.103 93 F CA -0.552 57.407 58.000 -0.067 0.000 0.954 93 F CB 1.798 40.734 39.000 -0.106 0.000 1.267 93 F HN 0.872 nan 8.300 nan 0.000 0.444 94 H N 0.158 119.288 119.070 0.100 0.000 2.943 94 H HA 0.711 5.263 4.556 -0.006 0.000 0.323 94 H C -2.099 173.064 175.328 -0.275 0.000 1.296 94 H CA -1.118 54.857 56.048 -0.122 0.000 1.155 94 H CB 2.082 31.779 29.762 -0.107 0.000 1.882 94 H HN 0.653 nan 8.280 nan 0.000 0.553 95 F N -0.610 119.302 119.950 -0.063 0.000 2.664 95 F HA 0.500 5.017 4.527 -0.018 0.000 0.329 95 F C -0.035 175.788 175.800 0.038 0.000 1.090 95 F CA -0.672 57.380 58.000 0.087 0.000 0.978 95 F CB 1.963 41.106 39.000 0.239 0.000 1.378 95 F HN 0.444 nan 8.300 nan 0.000 0.495 96 H N -0.121 119.324 119.070 0.625 0.000 2.856 96 H HA 0.318 4.871 4.556 -0.005 0.000 0.355 96 H C -1.679 173.983 175.328 0.557 0.000 1.079 96 H CA -0.977 55.296 56.048 0.375 0.000 1.240 96 H CB 2.068 32.014 29.762 0.308 0.000 1.701 96 H HN 0.804 nan 8.280 nan 0.000 0.527 97 W N 1.763 123.317 121.300 0.422 0.000 3.047 97 W HA 0.726 5.369 4.660 -0.029 0.000 0.341 97 W C -0.677 176.052 176.519 0.351 0.000 1.225 97 W CA -1.330 56.215 57.345 0.333 0.000 1.150 97 W CB 0.608 30.274 29.460 0.343 0.000 1.470 97 W HN 0.683 nan 8.180 nan 0.000 0.578 98 G N -0.272 108.797 108.800 0.450 0.000 2.705 98 G HA2 0.427 4.381 3.960 -0.011 0.000 0.299 98 G HA3 0.427 4.381 3.960 -0.011 0.000 0.299 98 G C 0.146 175.273 174.900 0.379 0.000 1.315 98 G CA -0.449 44.884 45.100 0.387 0.000 1.045 98 G HN 0.862 nan 8.290 nan 0.000 0.517 99 S N -1.501 114.379 115.700 0.301 0.000 2.528 99 S HA 0.319 4.782 4.470 -0.011 0.000 0.219 99 S C 0.496 175.204 174.600 0.180 0.000 0.985 99 S CA 0.052 58.393 58.200 0.236 0.000 0.914 99 S CB -0.278 63.038 63.200 0.195 0.000 0.776 99 S HN 0.283 nan 8.310 nan 0.000 0.526 100 L N 0.554 121.878 121.223 0.169 0.000 2.415 100 L HA 0.492 4.826 4.340 -0.011 0.000 0.256 100 L C -0.023 176.904 176.870 0.096 0.000 1.010 100 L CA -0.823 54.084 54.840 0.112 0.000 0.826 100 L CB 1.442 43.558 42.059 0.094 0.000 1.405 100 L HN -0.234 nan 8.230 nan 0.000 0.410 101 D N 1.246 121.682 120.400 0.060 0.000 2.182 101 D HA -0.102 4.532 4.640 -0.011 0.000 0.201 101 D C 1.733 178.045 176.300 0.020 0.000 0.986 101 D CA 1.540 55.565 54.000 0.041 0.000 0.847 101 D CB 0.054 40.867 40.800 0.020 0.000 0.942 101 D HN 0.810 nan 8.370 nan 0.000 0.467 102 G N 0.033 108.836 108.800 0.005 0.000 3.061 102 G HA2 0.003 3.956 3.960 -0.011 0.000 0.208 102 G HA3 0.003 3.956 3.960 -0.011 0.000 0.208 102 G C 0.318 175.176 174.900 -0.070 0.000 1.175 102 G CA 0.021 45.099 45.100 -0.036 0.000 0.812 102 G HN 0.376 nan 8.290 nan 0.000 0.523 103 Q N -3.551 116.208 119.800 -0.069 0.000 2.522 103 Q HA 0.592 4.925 4.340 -0.011 0.000 0.285 103 Q C 0.073 175.909 176.000 -0.274 0.000 0.982 103 Q CA -0.528 55.139 55.803 -0.227 0.000 0.805 103 Q CB 1.400 30.074 28.738 -0.107 0.000 1.457 103 Q HN 0.398 nan 8.270 nan 0.000 0.394 104 G N 0.707 109.055 108.800 -0.753 0.000 3.345 104 G HA2 -0.171 3.783 3.960 -0.011 0.000 0.199 104 G HA3 -0.171 3.783 3.960 -0.011 0.000 0.199 104 G C 0.046 174.756 174.900 -0.316 0.000 1.057 104 G CA 0.025 44.816 45.100 -0.514 0.000 0.865 104 G HN 1.222 nan 8.290 nan 0.000 0.449 105 S N 0.729 116.350 115.700 -0.132 0.000 2.585 105 S HA 0.536 5.000 4.470 -0.011 0.000 0.273 105 S C 0.871 175.481 174.600 0.016 0.000 1.339 105 S CA 0.757 59.041 58.200 0.140 0.000 1.028 105 S CB 2.041 65.500 63.200 0.433 0.000 0.906 105 S HN 0.430 nan 8.310 nan 0.000 0.528 106 E N 1.083 121.378 120.200 0.159 0.000 2.057 106 E HA 0.012 4.356 4.350 -0.011 0.000 0.190 106 E C 0.016 176.642 176.600 0.043 0.000 0.969 106 E CA 0.573 57.041 56.400 0.114 0.000 0.812 106 E CB -0.169 29.559 29.700 0.046 0.000 0.777 106 E HN 0.785 nan 8.360 nan 0.000 0.455 107 H N 0.347 119.510 119.070 0.155 0.000 2.679 107 H HA 0.125 4.674 4.556 -0.011 0.000 0.369 107 H C 0.011 175.492 175.328 0.255 0.000 1.178 107 H CA 0.630 56.773 56.048 0.158 0.000 1.419 107 H CB 0.925 30.799 29.762 0.188 0.000 1.458 107 H HN 0.037 nan 8.280 nan 0.000 0.605 108 T N -1.275 113.402 114.554 0.204 0.000 2.903 108 T HA 0.559 4.903 4.350 -0.011 0.000 0.299 108 T C -1.109 173.546 174.700 -0.075 0.000 1.093 108 T CA -1.033 61.081 62.100 0.025 0.000 1.002 108 T CB 1.081 69.920 68.868 -0.048 0.000 1.127 108 T HN 0.273 nan 8.240 nan 0.000 0.488 109 V N 2.537 122.352 119.914 -0.166 0.000 2.350 109 V HA 0.376 4.489 4.120 -0.011 0.000 0.285 109 V C -0.339 175.656 176.094 -0.164 0.000 1.014 109 V CA -0.524 61.646 62.300 -0.217 0.000 0.831 109 V CB 0.682 32.405 31.823 -0.167 0.000 1.000 109 V HN 1.127 nan 8.190 nan 0.000 0.433 110 D N 4.652 124.957 120.400 -0.160 0.000 2.708 110 D HA -0.176 4.457 4.640 -0.011 0.000 0.236 110 D C 1.008 177.254 176.300 -0.090 0.000 1.146 110 D CA 0.946 54.887 54.000 -0.100 0.000 0.662 110 D CB -0.458 40.308 40.800 -0.058 0.000 1.059 110 D HN 0.825 nan 8.370 nan 0.000 0.428 111 K N -2.873 117.466 120.400 -0.101 0.000 3.553 111 K HA -0.224 4.090 4.320 -0.011 0.000 0.303 111 K C 0.432 176.962 176.600 -0.117 0.000 1.327 111 K CA 0.900 57.133 56.287 -0.090 0.000 0.983 111 K CB -1.042 31.419 32.500 -0.066 0.000 1.275 111 K HN 0.429 nan 8.250 nan 0.000 0.453 112 K N 2.573 122.878 120.400 -0.159 0.000 2.276 112 K HA 0.179 4.493 4.320 -0.011 0.000 0.285 112 K C -0.359 176.068 176.600 -0.288 0.000 1.062 112 K CA 0.024 56.166 56.287 -0.240 0.000 0.918 112 K CB 0.562 32.882 32.500 -0.300 0.000 1.055 112 K HN 0.028 nan 8.250 nan 0.000 0.477 113 K N 3.617 123.849 120.400 -0.279 0.000 2.156 113 K HA 0.224 4.538 4.320 -0.011 0.000 0.271 113 K C -0.627 175.802 176.600 -0.285 0.000 0.995 113 K CA -0.596 55.551 56.287 -0.233 0.000 0.890 113 K CB 0.891 33.241 32.500 -0.251 0.000 1.073 113 K HN 0.356 nan 8.250 nan 0.000 0.454 114 Y N -0.138 120.077 120.300 -0.142 0.000 2.480 114 Y HA 0.229 4.772 4.550 -0.011 0.000 0.323 114 Y C 1.373 177.262 175.900 -0.017 0.000 1.267 114 Y CA -0.317 57.751 58.100 -0.053 0.000 1.336 114 Y CB 1.081 39.564 38.460 0.038 0.000 1.361 114 Y HN 0.729 nan 8.280 nan 0.000 0.518 115 A N 0.583 123.532 122.820 0.215 0.000 2.015 115 A HA 0.387 4.701 4.320 -0.011 0.000 0.219 115 A C 0.780 178.499 177.584 0.225 0.000 1.163 115 A CA 1.577 53.705 52.037 0.152 0.000 0.646 115 A CB -0.540 18.529 19.000 0.115 0.000 0.806 115 A HN 0.744 nan 8.150 nan 0.000 0.448 116 A N -1.743 121.258 122.820 0.302 0.000 2.536 116 A HA 0.686 5.000 4.320 -0.011 0.000 0.293 116 A C -1.027 176.803 177.584 0.409 0.000 1.119 116 A CA -0.213 52.066 52.037 0.404 0.000 0.654 116 A CB 0.786 20.051 19.000 0.442 0.000 1.291 116 A HN 0.218 nan 8.150 nan 0.000 0.439 117 E N -0.200 120.263 120.200 0.438 0.000 2.321 117 E HA 0.472 4.815 4.350 -0.011 0.000 0.281 117 E C -2.170 174.523 176.600 0.156 0.000 0.910 117 E CA -0.625 55.926 56.400 0.252 0.000 0.770 117 E CB 1.790 31.592 29.700 0.170 0.000 1.225 117 E HN 0.778 nan 8.360 nan 0.000 0.417 118 L N 4.358 125.587 121.223 0.010 0.000 2.307 118 L HA 0.443 4.777 4.340 -0.011 0.000 0.282 118 L C -1.427 175.344 176.870 -0.166 0.000 1.051 118 L CA -0.073 54.593 54.840 -0.291 0.000 0.804 118 L CB 1.005 42.868 42.059 -0.325 0.000 1.197 118 L HN 0.618 nan 8.230 nan 0.000 0.431 119 H N 5.628 124.535 119.070 -0.272 0.000 2.762 119 H HA 0.435 4.984 4.556 -0.012 0.000 0.310 119 H C -1.035 174.135 175.328 -0.264 0.000 1.004 119 H CA -0.802 55.125 56.048 -0.202 0.000 1.267 119 H CB 1.188 30.830 29.762 -0.200 0.000 1.437 119 H HN 0.487 nan 8.280 nan 0.000 0.498 120 L N 4.607 125.839 121.223 0.016 0.000 2.259 120 L HA 0.237 4.571 4.340 -0.011 0.000 0.288 120 L C -0.292 176.546 176.870 -0.053 0.000 1.051 120 L CA -0.684 54.149 54.840 -0.012 0.000 0.824 120 L CB 0.917 43.013 42.059 0.062 0.000 1.206 120 L HN 0.357 nan 8.230 nan 0.000 0.429 121 V N 2.909 122.766 119.914 -0.094 0.000 2.461 121 V HA 0.295 4.409 4.120 -0.011 0.000 0.275 121 V C -0.431 175.581 176.094 -0.136 0.000 1.047 121 V CA -0.540 61.759 62.300 -0.001 0.000 0.955 121 V CB 0.742 32.668 31.823 0.171 0.000 0.988 121 V HN 0.624 nan 8.190 nan 0.000 0.471 122 H N 3.445 122.603 119.070 0.147 0.000 2.679 122 H HA 0.571 5.122 4.556 -0.008 0.000 0.360 122 H C -0.757 174.790 175.328 0.366 0.000 1.105 122 H CA -0.655 55.503 56.048 0.184 0.000 1.196 122 H CB 1.432 31.247 29.762 0.090 0.000 1.636 122 H HN 0.801 nan 8.280 nan 0.000 0.531 123 W N 1.741 123.268 121.300 0.378 0.000 2.606 123 W HA 0.442 5.095 4.660 -0.011 0.000 0.332 123 W C -0.621 175.920 176.519 0.037 0.000 1.052 123 W CA -0.916 56.577 57.345 0.247 0.000 1.223 123 W CB 0.872 30.448 29.460 0.194 0.000 1.383 123 W HN 0.462 nan 8.180 nan 0.000 0.524 124 N N 3.112 121.782 118.700 -0.049 0.000 2.452 124 N HA -0.011 4.722 4.740 -0.011 0.000 0.266 124 N C 0.586 176.004 175.510 -0.153 0.000 1.209 124 N CA 0.551 53.217 53.050 -0.641 0.000 0.929 124 N CB 0.909 39.062 38.487 -0.558 0.000 1.063 124 N HN 0.541 nan 8.380 nan 0.000 0.472 128 Y N 1.802 122.151 120.300 0.082 0.000 2.571 128 Y HA 0.366 4.909 4.550 -0.011 0.000 0.275 128 Y C 1.729 177.676 175.900 0.079 0.000 1.179 128 Y CA 0.278 58.416 58.100 0.063 0.000 1.242 128 Y CB 0.992 39.468 38.460 0.026 0.000 1.126 128 Y HN 0.432 nan 8.280 nan 0.000 0.524 129 G N 0.890 109.851 108.800 0.268 0.000 2.855 129 G HA2 -0.387 3.567 3.960 -0.011 0.000 0.231 129 G HA3 -0.387 3.567 3.960 -0.011 0.000 0.231 129 G C 0.030 174.962 174.900 0.053 0.000 1.242 129 G CA 1.050 46.266 45.100 0.194 0.000 0.789 129 G HN 0.526 nan 8.290 nan 0.000 0.517 130 D N -2.354 117.875 120.400 -0.286 0.000 2.665 130 D HA 0.541 5.174 4.640 -0.011 0.000 0.287 130 D C 0.546 176.240 176.300 -1.010 0.000 1.266 130 D CA -0.192 53.268 54.000 -0.900 0.000 0.830 130 D CB -0.141 40.418 40.800 -0.402 0.000 1.356 130 D HN 0.260 nan 8.370 nan 0.000 0.437 131 F N 0.838 120.010 119.950 -1.297 0.000 2.126 131 F HA 0.054 4.579 4.527 -0.004 0.000 0.299 131 F C 2.212 177.801 175.800 -0.352 0.000 1.096 131 F CA 2.541 60.068 58.000 -0.788 0.000 1.255 131 F CB -0.409 38.239 39.000 -0.586 0.000 0.997 131 F HN 0.528 nan 8.300 nan 0.000 0.479 132 G N 0.067 108.760 108.800 -0.178 0.000 2.448 132 G HA2 -0.216 3.738 3.960 -0.011 0.000 0.219 132 G HA3 -0.216 3.738 3.960 -0.011 0.000 0.219 132 G C 1.772 176.547 174.900 -0.209 0.000 1.127 132 G CA 0.626 45.643 45.100 -0.137 0.000 0.766 132 G HN 0.189 nan 8.290 nan 0.000 0.552 133 K N 0.643 120.910 120.400 -0.221 0.000 2.098 133 K HA 0.214 4.528 4.320 -0.011 0.000 0.203 133 K C 2.925 179.360 176.600 -0.275 0.000 1.051 133 K CA 0.909 57.087 56.287 -0.181 0.000 0.957 133 K CB -0.661 31.793 32.500 -0.076 0.000 0.738 133 K HN 0.208 nan 8.250 nan 0.000 0.447 134 A N 1.613 124.268 122.820 -0.275 0.000 1.917 134 A HA -0.151 4.163 4.320 -0.011 0.000 0.219 134 A C 2.060 179.418 177.584 -0.377 0.000 1.182 134 A CA 2.101 53.974 52.037 -0.274 0.000 0.633 134 A CB -0.891 18.043 19.000 -0.110 0.000 0.819 134 A HN 0.174 nan 8.150 nan 0.000 0.448 135 V N -2.837 116.806 119.914 -0.451 0.000 3.590 135 V HA 0.013 4.127 4.120 -0.011 0.000 0.272 135 V C 0.977 176.925 176.094 -0.243 0.000 1.233 135 V CA 1.440 63.528 62.300 -0.354 0.000 1.182 135 V CB -1.001 30.599 31.823 -0.372 0.000 0.901 135 V HN 0.621 nan 8.190 nan 0.000 0.485 136 Q N -0.255 119.383 119.800 -0.269 0.000 2.159 136 Q HA 0.344 4.678 4.340 -0.011 0.000 0.217 136 Q C -0.272 175.572 176.000 -0.260 0.000 0.818 136 Q CA -0.101 55.574 55.803 -0.214 0.000 1.008 136 Q CB 0.804 29.430 28.738 -0.187 0.000 1.148 136 Q HN 0.618 nan 8.270 nan 0.000 0.491 137 Q N 0.433 120.034 119.800 -0.331 0.000 2.372 137 Q HA 0.240 4.574 4.340 -0.011 0.000 0.273 137 Q C -2.012 173.879 176.000 -0.181 0.000 1.078 137 Q CA -1.952 53.640 55.803 -0.353 0.000 0.806 137 Q CB 1.968 30.216 28.738 -0.817 0.000 1.332 137 Q HN -0.085 nan 8.270 nan 0.000 0.435 138 P HA -0.134 nan 4.420 nan 0.000 0.220 138 P C 0.072 177.382 177.300 0.016 0.000 1.148 138 P CA 1.327 64.412 63.100 -0.025 0.000 0.803 138 P CB 0.419 32.119 31.700 0.000 0.000 0.782 139 D N -1.279 119.157 120.400 0.059 0.000 2.891 139 D HA 0.186 4.820 4.640 -0.011 0.000 0.312 139 D C 1.390 177.837 176.300 0.245 0.000 1.354 139 D CA -0.651 53.442 54.000 0.155 0.000 0.838 139 D CB -0.710 40.205 40.800 0.191 0.000 1.117 139 D HN 0.013 nan 8.370 nan 0.000 0.473 140 G N 0.038 108.904 108.800 0.110 0.000 2.492 140 G HA2 0.220 4.174 3.960 -0.011 0.000 0.214 140 G HA3 0.220 4.174 3.960 -0.011 0.000 0.214 140 G C 0.571 175.613 174.900 0.236 0.000 1.147 140 G CA 0.213 45.378 45.100 0.109 0.000 0.809 140 G HN 0.303 nan 8.290 nan 0.000 0.533 141 L N -0.497 120.851 121.223 0.208 0.000 2.333 141 L HA 0.785 5.119 4.340 -0.011 0.000 0.263 141 L C -0.748 176.165 176.870 0.071 0.000 1.014 141 L CA -1.240 53.742 54.840 0.236 0.000 0.820 141 L CB 2.534 44.628 42.059 0.059 0.000 1.352 141 L HN -0.007 nan 8.230 nan 0.000 0.421 142 A N 1.499 124.295 122.820 -0.040 0.000 2.385 142 A HA 0.746 5.059 4.320 -0.011 0.000 0.290 142 A C -1.156 176.287 177.584 -0.236 0.000 1.094 142 A CA -0.438 51.372 52.037 -0.378 0.000 0.729 142 A CB 1.479 19.951 19.000 -0.881 0.000 1.194 142 A HN 0.330 nan 8.150 nan 0.000 0.442 143 V N 2.960 122.600 119.914 -0.457 0.000 2.459 143 V HA 0.458 4.572 4.120 -0.011 0.000 0.295 143 V C -0.462 175.483 176.094 -0.247 0.000 1.029 143 V CA -0.592 61.454 62.300 -0.423 0.000 0.874 143 V CB 1.480 32.646 31.823 -1.094 0.000 0.985 143 V HN 0.805 nan 8.190 nan 0.000 0.438 144 L N 4.952 126.169 121.223 -0.010 0.000 2.255 144 L HA 0.780 5.114 4.340 -0.011 0.000 0.289 144 L C 0.557 177.507 176.870 0.133 0.000 1.046 144 L CA 0.316 55.175 54.840 0.033 0.000 0.816 144 L CB 0.669 42.757 42.059 0.049 0.000 1.197 144 L HN 0.729 nan 8.230 nan 0.000 0.427 145 G N 6.378 115.299 108.800 0.201 0.000 2.348 145 G HA2 0.632 4.585 3.960 -0.011 0.000 0.312 145 G HA3 0.632 4.585 3.960 -0.011 0.000 0.312 145 G C -0.836 174.022 174.900 -0.070 0.000 1.126 145 G CA -0.431 44.795 45.100 0.210 0.000 0.865 145 G HN 0.605 nan 8.290 nan 0.000 0.474 146 I N 1.299 121.784 120.570 -0.142 0.000 2.534 146 I HA 0.300 4.464 4.170 -0.011 0.000 0.288 146 I C -0.932 175.052 176.117 -0.222 0.000 1.077 146 I CA -0.666 60.527 61.300 -0.179 0.000 1.051 146 I CB 2.242 40.215 38.000 -0.045 0.000 1.234 146 I HN 0.254 nan 8.210 nan 0.000 0.425 147 F N 5.611 125.518 119.950 -0.072 0.000 2.389 147 F HA 0.432 4.953 4.527 -0.011 0.000 0.337 147 F C -0.071 175.654 175.800 -0.125 0.000 1.112 147 F CA -0.473 57.392 58.000 -0.225 0.000 1.192 147 F CB 0.722 39.210 39.000 -0.854 0.000 1.185 147 F HN 0.161 nan 8.300 nan 0.000 0.552 148 L N 3.601 124.952 121.223 0.214 0.000 2.325 148 L HA 0.419 4.752 4.340 -0.011 0.000 0.281 148 L C -0.266 176.753 176.870 0.249 0.000 1.004 148 L CA -0.605 54.360 54.840 0.208 0.000 0.823 148 L CB 1.494 43.696 42.059 0.237 0.000 1.236 148 L HN 0.591 nan 8.230 nan 0.000 0.415 149 K N 2.182 122.714 120.400 0.219 0.000 2.221 149 K HA 0.805 5.119 4.320 -0.011 0.000 0.243 149 K C -1.135 175.532 176.600 0.113 0.000 0.968 149 K CA -0.925 55.503 56.287 0.234 0.000 0.846 149 K CB 1.995 34.657 32.500 0.271 0.000 1.141 149 K HN 0.158 nan 8.250 nan 0.000 0.434 150 V N 1.540 121.498 119.914 0.074 0.000 2.406 150 V HA 0.491 4.604 4.120 -0.011 0.000 0.272 150 V C 0.456 176.564 176.094 0.024 0.000 1.043 150 V CA 0.508 62.823 62.300 0.026 0.000 0.915 150 V CB 0.396 32.223 31.823 0.006 0.000 0.988 150 V HN 1.108 nan 8.190 nan 0.000 0.466 151 G N 3.591 112.400 108.800 0.014 0.000 3.218 151 G HA2 0.246 4.200 3.960 -0.011 0.000 0.143 151 G HA3 0.246 4.200 3.960 -0.011 0.000 0.143 151 G C -0.205 174.699 174.900 0.007 0.000 1.220 151 G CA -0.081 45.027 45.100 0.014 0.000 1.382 151 G HN 0.536 nan 8.290 nan 0.000 0.682 152 S N 0.473 116.181 115.700 0.012 0.000 2.614 152 S HA 0.618 5.082 4.470 -0.011 0.000 0.265 152 S C 0.598 175.203 174.600 0.008 0.000 1.303 152 S CA 0.232 58.437 58.200 0.009 0.000 1.000 152 S CB 1.251 64.459 63.200 0.014 0.000 0.935 152 S HN 1.140 nan 8.310 nan 0.000 0.551 153 A N 1.401 124.225 122.820 0.006 0.000 2.388 153 A HA 0.452 4.766 4.320 -0.011 0.000 0.257 153 A C 0.027 177.627 177.584 0.026 0.000 1.095 153 A CA -0.247 51.795 52.037 0.007 0.000 0.791 153 A CB 0.053 19.057 19.000 0.006 0.000 1.029 153 A HN 0.536 nan 8.150 nan 0.000 0.489 154 K N 3.169 123.592 120.400 0.038 0.000 2.268 154 K HA 0.429 4.743 4.320 -0.011 0.000 0.276 154 K C -2.243 174.405 176.600 0.081 0.000 1.080 154 K CA -2.191 54.136 56.287 0.065 0.000 0.910 154 K CB 0.955 33.510 32.500 0.090 0.000 1.163 154 K HN 0.298 nan 8.250 nan 0.000 0.465 155 P HA -0.137 nan 4.420 nan 0.000 0.215 155 P C 0.825 178.195 177.300 0.117 0.000 1.157 155 P CA 1.268 64.413 63.100 0.076 0.000 0.874 155 P CB 0.214 31.946 31.700 0.054 0.000 0.790 156 G N -1.140 107.735 108.800 0.125 0.000 2.653 156 G HA2 -0.164 3.790 3.960 -0.011 0.000 0.212 156 G HA3 -0.164 3.790 3.960 -0.011 0.000 0.212 156 G C 1.204 176.305 174.900 0.334 0.000 1.138 156 G CA 0.184 45.389 45.100 0.176 0.000 0.782 156 G HN 0.229 nan 8.290 nan 0.000 0.535 157 L N -0.874 120.519 121.223 0.282 0.000 2.575 157 L HA 0.366 4.700 4.340 -0.011 0.000 0.228 157 L C 2.378 179.403 176.870 0.258 0.000 1.075 157 L CA 0.765 55.800 54.840 0.325 0.000 0.867 157 L CB 0.210 42.415 42.059 0.244 0.000 1.097 157 L HN 0.153 nan 8.230 nan 0.000 0.485 158 Q N 0.176 120.091 119.800 0.192 0.000 2.226 158 Q HA -0.211 4.123 4.340 -0.011 0.000 0.204 158 Q C 2.035 178.131 176.000 0.161 0.000 0.975 158 Q CA 1.735 57.620 55.803 0.137 0.000 0.866 158 Q CB -0.037 28.757 28.738 0.094 0.000 0.915 158 Q HN 0.425 nan 8.270 nan 0.000 0.440 159 K N -1.274 119.277 120.400 0.251 0.000 2.097 159 K HA -0.083 4.231 4.320 -0.011 0.000 0.205 159 K C 1.879 178.687 176.600 0.346 0.000 1.050 159 K CA 1.272 57.733 56.287 0.290 0.000 0.938 159 K CB 0.019 32.731 32.500 0.353 0.000 0.718 159 K HN 0.056 nan 8.250 nan 0.000 0.442 160 V N 0.573 120.669 119.914 0.303 0.000 2.270 160 V HA -0.218 3.895 4.120 -0.011 0.000 0.245 160 V C 2.173 178.170 176.094 -0.161 0.000 1.043 160 V CA 1.472 63.780 62.300 0.013 0.000 1.014 160 V CB -0.276 31.583 31.823 0.060 0.000 0.645 160 V HN 0.075 nan 8.190 nan 0.000 0.447 161 V N 0.359 120.254 119.914 -0.031 0.000 2.392 161 V HA -0.278 3.835 4.120 -0.011 0.000 0.249 161 V C 2.198 178.237 176.094 -0.093 0.000 1.059 161 V CA 2.199 64.463 62.300 -0.060 0.000 1.051 161 V CB -0.706 31.137 31.823 0.034 0.000 0.658 161 V HN 0.591 nan 8.190 nan 0.000 0.455 162 D N -0.682 119.699 120.400 -0.030 0.000 2.269 162 D HA -0.086 4.548 4.640 -0.011 0.000 0.208 162 D C 1.962 178.224 176.300 -0.063 0.000 0.963 162 D CA 1.022 55.006 54.000 -0.026 0.000 0.864 162 D CB 0.157 40.972 40.800 0.025 0.000 0.936 162 D HN 0.395 nan 8.370 nan 0.000 0.505 163 V N 0.719 120.567 119.914 -0.110 0.000 3.235 163 V HA -0.029 4.084 4.120 -0.011 0.000 0.259 163 V C 2.106 178.039 176.094 -0.269 0.000 1.133 163 V CA 0.406 62.607 62.300 -0.164 0.000 1.128 163 V CB -0.218 31.481 31.823 -0.207 0.000 0.757 163 V HN 0.129 nan 8.190 nan 0.000 0.469 164 L N -0.158 120.858 121.223 -0.344 0.000 2.261 164 L HA -0.184 4.149 4.340 -0.011 0.000 0.216 164 L C 2.220 178.949 176.870 -0.236 0.000 1.114 164 L CA 1.750 56.357 54.840 -0.388 0.000 0.777 164 L CB -0.786 41.000 42.059 -0.456 0.000 0.910 164 L HN 0.419 nan 8.230 nan 0.000 0.440 165 D N -0.086 120.215 120.400 -0.165 0.000 2.144 165 D HA -0.154 4.480 4.640 -0.011 0.000 0.199 165 D C 2.252 178.491 176.300 -0.102 0.000 0.984 165 D CA 1.880 55.815 54.000 -0.109 0.000 0.834 165 D CB 0.093 40.846 40.800 -0.077 0.000 0.955 165 D HN 0.454 nan 8.370 nan 0.000 0.465 166 S N 0.830 116.460 115.700 -0.116 0.000 2.489 166 S HA -0.049 4.415 4.470 -0.011 0.000 0.228 166 S C 1.655 176.190 174.600 -0.108 0.000 0.995 166 S CA -0.037 58.104 58.200 -0.098 0.000 0.934 166 S CB -0.428 62.719 63.200 -0.089 0.000 0.771 166 S HN 0.420 nan 8.310 nan 0.000 0.522 167 I N -1.845 118.637 120.570 -0.147 0.000 3.266 167 I HA 0.510 4.674 4.170 -0.011 0.000 0.346 167 I C 1.084 177.134 176.117 -0.112 0.000 1.458 167 I CA -0.767 60.452 61.300 -0.135 0.000 0.997 167 I CB 0.436 38.326 38.000 -0.182 0.000 1.733 167 I HN -0.045 nan 8.210 nan 0.000 0.507 168 K N 1.707 122.054 120.400 -0.087 0.000 2.063 168 K HA -0.074 4.240 4.320 -0.011 0.000 0.208 168 K C 0.875 177.455 176.600 -0.033 0.000 1.048 168 K CA 1.933 58.183 56.287 -0.062 0.000 0.928 168 K CB 0.063 32.535 32.500 -0.047 0.000 0.713 168 K HN 0.718 nan 8.250 nan 0.000 0.442 169 T N -1.580 112.958 114.554 -0.025 0.000 2.950 169 T HA 0.210 4.554 4.350 -0.011 0.000 0.288 169 T C -0.597 174.101 174.700 -0.004 0.000 1.035 169 T CA -1.076 61.021 62.100 -0.004 0.000 1.028 169 T CB 1.673 70.541 68.868 0.001 0.000 1.109 169 T HN 0.101 nan 8.240 nan 0.000 0.514 170 K N 0.501 120.909 120.400 0.015 0.000 2.405 170 K HA 0.286 4.600 4.320 -0.011 0.000 0.276 170 K C 1.239 177.832 176.600 -0.013 0.000 1.099 170 K CA 1.119 57.410 56.287 0.007 0.000 1.120 170 K CB -0.957 31.558 32.500 0.025 0.000 0.877 170 K HN 1.088 nan 8.250 nan 0.000 0.472 171 G N 3.503 112.287 108.800 -0.027 0.000 2.316 171 G HA2 -0.207 3.746 3.960 -0.011 0.000 0.203 171 G HA3 -0.207 3.746 3.960 -0.011 0.000 0.203 171 G C -0.364 174.514 174.900 -0.037 0.000 0.999 171 G CA -0.335 44.746 45.100 -0.031 0.000 0.649 171 G HN 0.577 nan 8.290 nan 0.000 0.489 172 K N 1.154 121.530 120.400 -0.040 0.000 2.168 172 K HA 0.627 4.941 4.320 -0.011 0.000 0.258 172 K C 0.325 176.887 176.600 -0.064 0.000 1.010 172 K CA 0.515 56.773 56.287 -0.049 0.000 0.929 172 K CB 1.312 33.781 32.500 -0.052 0.000 0.998 172 K HN 0.588 nan 8.250 nan 0.000 0.479 173 S N -0.797 114.863 115.700 -0.068 0.000 2.656 173 S HA 0.831 5.295 4.470 -0.011 0.000 0.273 173 S C -1.595 172.958 174.600 -0.077 0.000 1.168 173 S CA -1.071 57.080 58.200 -0.082 0.000 0.817 173 S CB 1.978 65.137 63.200 -0.068 0.000 1.146 173 S HN 0.742 nan 8.310 nan 0.000 0.475 174 A N 0.592 123.363 122.820 -0.081 0.000 2.577 174 A HA 0.629 4.942 4.320 -0.011 0.000 0.297 174 A C -1.620 175.956 177.584 -0.012 0.000 1.060 174 A CA -0.832 51.175 52.037 -0.050 0.000 0.697 174 A CB 0.780 19.742 19.000 -0.063 0.000 1.281 174 A HN 0.770 nan 8.150 nan 0.000 0.402 175 D N 0.440 120.848 120.400 0.014 0.000 2.506 175 D HA 0.256 4.890 4.640 -0.011 0.000 0.234 175 D C -0.926 175.459 176.300 0.141 0.000 1.143 175 D CA 1.450 55.474 54.000 0.040 0.000 0.871 175 D CB 0.527 41.337 40.800 0.017 0.000 1.190 175 D HN 0.388 nan 8.370 nan 0.000 0.459 176 F N 1.576 121.463 119.950 -0.105 0.000 2.824 176 F HA 0.056 4.584 4.527 0.002 0.000 0.368 176 F C -0.031 175.710 175.800 -0.098 0.000 1.398 176 F CA -0.529 57.403 58.000 -0.113 0.000 1.142 176 F CB 0.300 39.190 39.000 -0.183 0.000 1.997 176 F HN 0.115 nan 8.300 nan 0.000 0.598 177 T N -1.750 112.706 114.554 -0.163 0.000 2.847 177 T HA 0.329 4.672 4.350 -0.011 0.000 0.279 177 T C 0.535 175.122 174.700 -0.189 0.000 0.984 177 T CA -0.097 61.911 62.100 -0.154 0.000 0.988 177 T CB 1.035 69.855 68.868 -0.080 0.000 1.040 177 T HN 0.444 nan 8.240 nan 0.000 0.528 178 N N -1.158 117.479 118.700 -0.106 0.000 2.725 178 N HA -0.182 4.552 4.740 -0.011 0.000 0.249 178 N C -0.981 174.489 175.510 -0.067 0.000 1.103 178 N CA 0.484 53.491 53.050 -0.071 0.000 0.707 178 N CB -1.680 36.767 38.487 -0.067 0.000 1.043 178 N HN 0.620 nan 8.380 nan 0.000 0.553 179 F N 1.360 121.181 119.950 -0.215 0.000 2.394 179 F HA 0.386 4.912 4.527 -0.002 0.000 0.340 179 F C 0.352 176.195 175.800 0.072 0.000 1.105 179 F CA -1.234 56.678 58.000 -0.145 0.000 1.124 179 F CB 0.976 39.848 39.000 -0.213 0.000 1.145 179 F HN 0.015 nan 8.300 nan 0.000 0.505 180 D N 7.792 127.703 120.400 -0.815 0.000 2.454 180 D HA 0.356 4.990 4.640 -0.011 0.000 0.225 180 D C -1.739 174.166 176.300 -0.657 0.000 1.081 180 D CA -2.121 51.590 54.000 -0.481 0.000 0.864 180 D CB 1.339 41.978 40.800 -0.267 0.000 1.040 180 D HN 0.267 nan 8.370 nan 0.000 0.517 181 P HA -0.124 nan 4.420 nan 0.000 0.228 181 P C 1.033 178.379 177.300 0.076 0.000 1.151 181 P CA 0.471 63.576 63.100 0.008 0.000 0.770 181 P CB 0.336 32.049 31.700 0.022 0.000 0.786 182 R N -0.185 120.363 120.500 0.081 0.000 2.193 182 R HA -0.000 4.333 4.340 -0.011 0.000 0.229 182 R C 2.377 178.690 176.300 0.022 0.000 1.110 182 R CA 1.179 57.332 56.100 0.090 0.000 0.988 182 R CB -0.837 29.498 30.300 0.058 0.000 0.871 182 R HN 0.234 nan 8.270 nan 0.000 0.458 183 G N -0.053 108.732 108.800 -0.024 0.000 2.848 183 G HA2 -0.053 3.900 3.960 -0.011 0.000 0.208 183 G HA3 -0.053 3.900 3.960 -0.011 0.000 0.208 183 G C 1.027 175.965 174.900 0.064 0.000 1.152 183 G CA 0.042 45.145 45.100 0.005 0.000 0.789 183 G HN 0.176 nan 8.290 nan 0.000 0.531 184 L N -0.039 121.229 121.223 0.075 0.000 2.693 184 L HA 0.399 4.733 4.340 -0.011 0.000 0.235 184 L C 0.345 177.249 176.870 0.057 0.000 1.127 184 L CA -0.156 54.743 54.840 0.098 0.000 0.914 184 L CB 0.204 42.314 42.059 0.085 0.000 1.193 184 L HN 0.040 nan 8.230 nan 0.000 0.502 185 L N 2.023 123.268 121.223 0.036 0.000 2.312 185 L HA 0.394 4.728 4.340 -0.011 0.000 0.281 185 L C -1.836 175.035 176.870 0.002 0.000 1.070 185 L CA -1.765 53.080 54.840 0.008 0.000 0.805 185 L CB 0.699 42.746 42.059 -0.021 0.000 1.174 185 L HN -0.125 nan 8.230 nan 0.000 0.434 186 P HA 0.063 nan 4.420 nan 0.000 0.277 186 P C 0.245 177.528 177.300 -0.028 0.000 1.271 186 P CA -0.482 62.613 63.100 -0.009 0.000 0.795 186 P CB 1.098 32.792 31.700 -0.011 0.000 1.101 187 E N 0.085 120.267 120.200 -0.030 0.000 2.058 187 E HA -0.116 4.228 4.350 -0.011 0.000 0.194 187 E C 0.542 177.108 176.600 -0.057 0.000 0.997 187 E CA 0.893 57.270 56.400 -0.039 0.000 0.801 187 E CB -0.057 29.621 29.700 -0.036 0.000 0.746 187 E HN 0.388 nan 8.360 nan 0.000 0.450 188 S N -0.827 114.828 115.700 -0.075 0.000 2.617 188 S HA 0.318 4.782 4.470 -0.011 0.000 0.283 188 S C 0.377 174.919 174.600 -0.096 0.000 1.189 188 S CA -0.705 57.435 58.200 -0.100 0.000 1.036 188 S CB 1.098 64.208 63.200 -0.151 0.000 1.014 188 S HN 0.305 nan 8.310 nan 0.000 0.522 189 L N 2.418 123.592 121.223 -0.081 0.000 2.910 189 L HA 0.328 4.662 4.340 -0.011 0.000 0.252 189 L C -0.241 176.647 176.870 0.030 0.000 1.195 189 L CA -0.253 54.569 54.840 -0.031 0.000 1.003 189 L CB 0.082 42.129 42.059 -0.019 0.000 1.328 189 L HN 0.525 nan 8.230 nan 0.000 0.540 190 D N 1.228 121.544 120.400 -0.139 0.000 2.424 190 D HA 0.215 4.849 4.640 -0.011 0.000 0.244 190 D C -0.435 175.749 176.300 -0.193 0.000 1.134 190 D CA 0.689 54.528 54.000 -0.268 0.000 0.881 190 D CB 0.813 41.159 40.800 -0.757 0.000 1.191 190 D HN 0.111 nan 8.370 nan 0.000 0.445 191 Y N -1.134 119.122 120.300 -0.074 0.000 2.677 191 Y HA 0.661 5.205 4.550 -0.010 0.000 0.334 191 Y C -1.359 174.586 175.900 0.075 0.000 1.154 191 Y CA -1.447 56.631 58.100 -0.036 0.000 1.070 191 Y CB 1.192 39.670 38.460 0.030 0.000 1.294 191 Y HN 0.217 nan 8.280 nan 0.000 0.475 192 W N 0.814 122.368 121.300 0.423 0.000 2.666 192 W HA 0.608 5.261 4.660 -0.012 0.000 0.334 192 W C -0.899 175.875 176.519 0.424 0.000 1.051 192 W CA -0.762 56.765 57.345 0.304 0.000 1.224 192 W CB 2.341 31.947 29.460 0.243 0.000 1.405 192 W HN 0.698 nan 8.180 nan 0.000 0.513 193 T N 3.282 118.196 114.554 0.600 0.000 2.952 193 T HA 0.653 4.997 4.350 -0.011 0.000 0.305 193 T C -1.726 173.256 174.700 0.470 0.000 1.064 193 T CA -0.193 62.208 62.100 0.501 0.000 1.008 193 T CB 1.218 70.347 68.868 0.436 0.000 1.078 193 T HN 0.305 nan 8.240 nan 0.000 0.459 194 Y N 2.461 122.903 120.300 0.237 0.000 2.604 194 Y HA 0.735 5.278 4.550 -0.011 0.000 0.331 194 Y C -3.295 172.740 175.900 0.224 0.000 1.158 194 Y CA -2.597 55.619 58.100 0.193 0.000 1.056 194 Y CB 0.717 39.275 38.460 0.162 0.000 1.330 194 Y HN 0.383 nan 8.280 nan 0.000 0.457 195 P HA 0.445 nan 4.420 nan 0.000 0.287 195 P C -0.417 176.816 177.300 -0.113 0.000 1.307 195 P CA 0.511 63.558 63.100 -0.089 0.000 0.777 195 P CB 1.624 33.348 31.700 0.041 0.000 0.883 196 G N 2.314 111.057 108.800 -0.094 0.000 3.214 196 G HA2 0.681 4.635 3.960 -0.011 0.000 0.188 196 G HA3 0.681 4.635 3.960 -0.011 0.000 0.188 196 G C -0.724 174.303 174.900 0.211 0.000 1.126 196 G CA -0.339 44.837 45.100 0.127 0.000 0.796 196 G HN 0.614 nan 8.290 nan 0.000 0.631 197 S N -1.656 114.260 115.700 0.359 0.000 2.794 197 S HA 0.692 5.155 4.470 -0.011 0.000 0.299 197 S C -0.749 174.065 174.600 0.356 0.000 1.179 197 S CA -0.774 57.578 58.200 0.254 0.000 0.838 197 S CB 0.829 64.124 63.200 0.159 0.000 1.206 197 S HN 0.558 nan 8.310 nan 0.000 0.523 198 L N 1.529 122.862 121.223 0.183 0.000 2.439 198 L HA 0.330 4.664 4.340 -0.011 0.000 0.269 198 L C 1.625 178.610 176.870 0.193 0.000 1.179 198 L CA -0.064 54.885 54.840 0.181 0.000 0.828 198 L CB 0.853 42.940 42.059 0.047 0.000 1.106 198 L HN 1.086 nan 8.230 nan 0.000 0.467 199 T N -3.440 111.274 114.554 0.266 0.000 3.107 199 T HA 0.081 4.425 4.350 -0.011 0.000 0.249 199 T C 0.508 175.283 174.700 0.124 0.000 1.096 199 T CA 0.020 62.263 62.100 0.237 0.000 1.012 199 T CB -0.356 68.685 68.868 0.288 0.000 0.977 199 T HN 0.715 nan 8.240 nan 0.000 0.527 200 T N -0.829 113.635 114.554 -0.149 0.000 2.906 200 T HA 0.623 4.966 4.350 -0.011 0.000 0.295 200 T C -3.360 170.737 174.700 -1.006 0.000 1.061 200 T CA -2.423 59.226 62.100 -0.752 0.000 1.000 200 T CB 1.767 70.316 68.868 -0.532 0.000 1.103 200 T HN -0.244 nan 8.240 nan 0.000 0.486 201 P HA 0.121 nan 4.420 nan 0.000 0.266 201 P C -1.520 175.202 177.300 -0.963 0.000 1.193 201 P CA -1.014 61.099 63.100 -1.644 0.000 0.770 201 P CB 0.075 30.238 31.700 -2.562 0.000 0.836 202 P HA 0.026 nan 4.420 nan 0.000 0.247 202 P C 0.231 177.274 177.300 -0.428 0.000 1.225 202 P CA 0.389 63.073 63.100 -0.692 0.000 0.768 202 P CB -0.143 31.399 31.700 -0.262 0.000 1.020 203 L N -2.499 118.494 121.223 -0.383 0.000 3.839 203 L HA -0.208 4.126 4.340 -0.011 0.000 0.416 203 L C 0.380 177.214 176.870 -0.061 0.000 1.195 203 L CA 0.070 54.805 54.840 -0.174 0.000 0.946 203 L CB -2.199 39.779 42.059 -0.134 0.000 1.891 203 L HN 0.102 nan 8.230 nan 0.000 0.963 204 L N 0.575 121.758 121.223 -0.066 0.000 2.490 204 L HA 0.021 4.354 4.340 -0.011 0.000 0.274 204 L C 1.161 178.028 176.870 -0.006 0.000 1.201 204 L CA 0.407 55.226 54.840 -0.035 0.000 0.869 204 L CB 0.125 42.148 42.059 -0.060 0.000 1.123 204 L HN 0.166 nan 8.230 nan 0.000 0.484 205 E N 2.699 122.902 120.200 0.004 0.000 1.932 205 E HA 0.153 4.497 4.350 -0.011 0.000 0.259 205 E C -0.280 176.317 176.600 -0.005 0.000 1.099 205 E CA -0.264 56.149 56.400 0.023 0.000 0.970 205 E CB 0.175 29.898 29.700 0.037 0.000 1.143 205 E HN 0.652 nan 8.360 nan 0.000 0.441 206 C N 0.804 120.091 119.300 -0.021 0.000 3.626 206 C HA 0.257 4.711 4.460 -0.011 0.000 0.276 206 C C 0.419 175.380 174.990 -0.049 0.000 1.694 206 C CA -0.684 58.307 59.018 -0.046 0.000 1.785 206 C CB -0.873 26.811 27.740 -0.093 0.000 3.152 206 C HN 0.269 nan 8.230 nan 0.000 0.571 207 V N 1.498 121.371 119.914 -0.069 0.000 2.435 207 V HA 0.472 4.586 4.120 -0.011 0.000 0.290 207 V C 0.115 176.091 176.094 -0.196 0.000 1.030 207 V CA 0.324 62.509 62.300 -0.191 0.000 0.881 207 V CB 1.724 33.311 31.823 -0.393 0.000 0.983 207 V HN 0.378 nan 8.190 nan 0.000 0.445 208 T N 4.500 118.910 114.554 -0.240 0.000 2.910 208 T HA 0.278 4.621 4.350 -0.011 0.000 0.323 208 T C -0.448 174.098 174.700 -0.255 0.000 1.091 208 T CA -0.103 61.881 62.100 -0.194 0.000 0.960 208 T CB -0.129 68.631 68.868 -0.179 0.000 1.024 208 T HN 0.569 nan 8.240 nan 0.000 0.509 209 W N 3.537 124.668 121.300 -0.282 0.000 2.266 209 W HA 0.473 5.124 4.660 -0.014 0.000 0.317 209 W C 0.184 176.650 176.519 -0.089 0.000 1.310 209 W CA -0.671 56.550 57.345 -0.207 0.000 1.207 209 W CB 0.402 29.703 29.460 -0.266 0.000 1.199 209 W HN 0.448 nan 8.180 nan 0.000 0.544 210 I N 4.860 125.541 120.570 0.185 0.000 2.466 210 I HA 0.178 4.341 4.170 -0.011 0.000 0.279 210 I C -0.797 175.436 176.117 0.192 0.000 1.033 210 I CA -0.828 60.536 61.300 0.107 0.000 1.123 210 I CB 0.743 38.615 38.000 -0.213 0.000 1.237 210 I HN -0.084 nan 8.210 nan 0.000 0.460 211 V N 6.813 126.911 119.914 0.307 0.000 2.394 211 V HA 0.382 4.496 4.120 -0.011 0.000 0.282 211 V C 0.355 176.648 176.094 0.333 0.000 1.031 211 V CA -0.574 61.866 62.300 0.233 0.000 0.881 211 V CB 1.817 33.738 31.823 0.163 0.000 0.982 211 V HN 0.488 nan 8.190 nan 0.000 0.451 212 L N 4.532 125.853 121.223 0.163 0.000 2.380 212 L HA 0.310 4.643 4.340 -0.011 0.000 0.273 212 L C 1.676 178.609 176.870 0.105 0.000 1.138 212 L CA -0.124 54.774 54.840 0.096 0.000 0.832 212 L CB 0.763 42.834 42.059 0.019 0.000 1.124 212 L HN 0.735 nan 8.230 nan 0.000 0.454 213 K N 2.596 122.857 120.400 -0.231 0.000 2.026 213 K HA -0.120 4.194 4.320 -0.011 0.000 0.208 213 K C 0.682 177.248 176.600 -0.057 0.000 1.048 213 K CA 1.150 57.186 56.287 -0.419 0.000 0.929 213 K CB 0.181 32.084 32.500 -0.995 0.000 0.713 213 K HN 0.629 nan 8.250 nan 0.000 0.439 214 E N 1.870 122.009 120.200 -0.102 0.000 2.223 214 E HA 0.166 4.510 4.350 -0.011 0.000 0.282 214 E C -2.400 174.223 176.600 0.039 0.000 1.046 214 E CA -2.589 53.792 56.400 -0.031 0.000 0.857 214 E CB 1.118 30.768 29.700 -0.083 0.000 1.055 214 E HN 0.144 nan 8.360 nan 0.000 0.409 215 P HA 0.205 nan 4.420 nan 0.000 0.276 215 P C -0.637 176.700 177.300 0.062 0.000 1.252 215 P CA -0.289 62.846 63.100 0.058 0.000 0.802 215 P CB 0.588 32.313 31.700 0.041 0.000 1.035 216 I N -2.884 117.732 120.570 0.075 0.000 2.750 216 I HA 0.640 4.803 4.170 -0.011 0.000 0.308 216 I C -0.531 175.640 176.117 0.090 0.000 1.016 216 I CA -0.728 60.618 61.300 0.078 0.000 1.098 216 I CB 2.127 40.180 38.000 0.089 0.000 1.279 216 I HN 0.031 nan 8.210 nan 0.000 0.454 217 S N 2.938 118.682 115.700 0.073 0.000 2.509 217 S HA 0.749 5.212 4.470 -0.011 0.000 0.297 217 S C -0.351 174.277 174.600 0.047 0.000 1.118 217 S CA -0.634 57.604 58.200 0.063 0.000 1.074 217 S CB 1.883 65.112 63.200 0.049 0.000 1.038 217 S HN 0.678 nan 8.310 nan 0.000 0.498 218 V N 0.163 120.090 119.914 0.022 0.000 3.007 218 V HA 0.853 4.967 4.120 -0.011 0.000 0.311 218 V C 0.034 176.102 176.094 -0.044 0.000 1.120 218 V CA -1.117 61.170 62.300 -0.021 0.000 0.980 218 V CB 1.496 33.273 31.823 -0.077 0.000 1.033 218 V HN 0.882 nan 8.190 nan 0.000 0.429 219 S N 1.633 117.298 115.700 -0.057 0.000 2.608 219 S HA 0.272 4.736 4.470 -0.011 0.000 0.261 219 S C 1.248 175.796 174.600 -0.086 0.000 1.314 219 S CA 0.491 58.658 58.200 -0.054 0.000 0.992 219 S CB 1.208 64.383 63.200 -0.042 0.000 0.935 219 S HN 1.212 nan 8.310 nan 0.000 0.564 220 S N 0.379 116.041 115.700 -0.063 0.000 2.383 220 S HA -0.094 4.370 4.470 -0.011 0.000 0.227 220 S C 1.671 176.217 174.600 -0.090 0.000 1.026 220 S CA 1.440 59.599 58.200 -0.068 0.000 0.981 220 S CB -0.750 62.427 63.200 -0.038 0.000 0.818 220 S HN 0.783 nan 8.310 nan 0.000 0.472 221 E N 1.208 121.361 120.200 -0.078 0.000 2.051 221 E HA -0.129 4.215 4.350 -0.011 0.000 0.192 221 E C 2.325 178.852 176.600 -0.121 0.000 0.991 221 E CA 1.262 57.616 56.400 -0.077 0.000 0.799 221 E CB -0.224 29.444 29.700 -0.052 0.000 0.748 221 E HN 0.580 nan 8.360 nan 0.000 0.449 222 Q N 0.011 119.719 119.800 -0.154 0.000 2.084 222 Q HA -0.135 4.198 4.340 -0.011 0.000 0.202 222 Q C 2.266 177.973 176.000 -0.489 0.000 0.978 222 Q CA 1.669 57.332 55.803 -0.235 0.000 0.844 222 Q CB -0.096 28.517 28.738 -0.208 0.000 0.898 222 Q HN 0.213 nan 8.270 nan 0.000 0.426 223 V N 0.997 120.602 119.914 -0.516 0.000 2.427 223 V HA -0.235 3.879 4.120 -0.011 0.000 0.248 223 V C 2.230 178.077 176.094 -0.411 0.000 1.051 223 V CA 1.327 63.205 62.300 -0.702 0.000 1.048 223 V CB -0.676 30.913 31.823 -0.389 0.000 0.666 223 V HN 0.306 nan 8.190 nan 0.000 0.456 224 L N -0.126 120.971 121.223 -0.208 0.000 2.013 224 L HA -0.233 4.100 4.340 -0.011 0.000 0.212 224 L C 2.710 179.541 176.870 -0.065 0.000 1.073 224 L CA 1.836 56.622 54.840 -0.090 0.000 0.753 224 L CB -0.657 41.367 42.059 -0.058 0.000 0.890 224 L HN 0.297 nan 8.230 nan 0.000 0.432 225 K N -0.772 119.580 120.400 -0.080 0.000 2.211 225 K HA -0.181 4.133 4.320 -0.011 0.000 0.204 225 K C 2.027 178.638 176.600 0.019 0.000 1.047 225 K CA 1.221 57.490 56.287 -0.030 0.000 0.935 225 K CB -0.226 32.254 32.500 -0.033 0.000 0.728 225 K HN 0.154 nan 8.250 nan 0.000 0.452 226 F N 1.401 121.121 119.950 -0.385 0.000 2.186 226 F HA -0.057 4.470 4.527 0.001 0.000 0.299 226 F C 2.054 177.681 175.800 -0.288 0.000 1.090 226 F CA 0.985 58.598 58.000 -0.645 0.000 1.307 226 F CB -0.512 37.661 39.000 -1.378 0.000 1.019 226 F HN -0.064 nan 8.300 nan 0.000 0.489 227 R N 0.181 120.737 120.500 0.093 0.000 2.316 227 R HA -0.062 4.272 4.340 -0.011 0.000 0.202 227 R C 1.548 177.926 176.300 0.130 0.000 1.029 227 R CA 0.533 56.775 56.100 0.236 0.000 1.018 227 R CB -0.244 30.169 30.300 0.189 0.000 0.888 227 R HN 0.272 nan 8.270 nan 0.000 0.471 228 K N 0.396 120.832 120.400 0.060 0.000 2.404 228 K HA 0.138 4.452 4.320 -0.011 0.000 0.194 228 K C 0.436 177.041 176.600 0.007 0.000 1.023 228 K CA 0.038 56.339 56.287 0.022 0.000 1.094 228 K CB 0.296 32.791 32.500 -0.008 0.000 0.841 228 K HN 0.079 nan 8.250 nan 0.000 0.523 229 L N 0.994 122.231 121.223 0.024 0.000 2.476 229 L HA 0.067 4.401 4.340 -0.011 0.000 0.255 229 L C 0.160 177.017 176.870 -0.023 0.000 1.218 229 L CA -0.050 54.792 54.840 0.005 0.000 0.819 229 L CB 0.332 42.433 42.059 0.071 0.000 1.119 229 L HN 0.105 nan 8.230 nan 0.000 0.485 230 N N -0.706 117.976 118.700 -0.029 0.000 2.269 230 N HA 0.263 4.996 4.740 -0.011 0.000 0.304 230 N C -0.050 175.467 175.510 0.012 0.000 1.072 230 N CA -0.692 52.346 53.050 -0.021 0.000 0.802 230 N CB 1.806 40.308 38.487 0.024 0.000 1.348 230 N HN 0.352 nan 8.380 nan 0.000 0.484 231 F N 0.835 120.822 119.950 0.062 0.000 2.187 231 F HA -0.043 4.454 4.527 -0.049 0.000 0.295 231 F C 1.750 177.557 175.800 0.012 0.000 1.091 231 F CA 0.495 58.520 58.000 0.042 0.000 1.308 231 F CB -0.257 38.770 39.000 0.046 0.000 1.030 231 F HN 0.512 nan 8.300 nan 0.000 0.487 232 N N 0.581 119.414 118.700 0.222 0.000 2.317 232 N HA 0.196 4.930 4.740 -0.011 0.000 0.245 232 N C 0.430 175.979 175.510 0.066 0.000 1.294 232 N CA 0.369 53.485 53.050 0.111 0.000 0.924 232 N CB 0.466 39.006 38.487 0.089 0.000 1.186 232 N HN 0.116 nan 8.380 nan 0.000 0.495 233 G N -1.148 107.674 108.800 0.036 0.000 2.511 233 G HA2 0.188 4.141 3.960 -0.011 0.000 0.316 233 G HA3 0.188 4.141 3.960 -0.011 0.000 0.316 233 G C -0.712 174.197 174.900 0.014 0.000 1.210 233 G CA -0.628 44.483 45.100 0.018 0.000 0.969 233 G HN 0.724 nan 8.290 nan 0.000 0.492 234 E N -0.607 119.596 120.200 0.005 0.000 2.415 234 E HA 0.363 4.707 4.350 -0.011 0.000 0.263 234 E C 1.008 177.610 176.600 0.004 0.000 0.995 234 E CA 0.895 57.296 56.400 0.003 0.000 0.915 234 E CB 0.084 29.781 29.700 -0.004 0.000 0.951 234 E HN 1.134 nan 8.360 nan 0.000 0.449 235 G N 3.679 112.483 108.800 0.006 0.000 2.204 235 G HA2 -0.246 3.707 3.960 -0.011 0.000 0.244 235 G HA3 -0.246 3.707 3.960 -0.011 0.000 0.244 235 G C -0.349 174.556 174.900 0.008 0.000 1.062 235 G CA 0.304 45.408 45.100 0.006 0.000 0.798 235 G HN 0.561 nan 8.290 nan 0.000 0.496 236 E N -0.805 119.403 120.200 0.014 0.000 2.408 236 E HA 0.528 4.872 4.350 -0.011 0.000 0.275 236 E C -2.699 173.916 176.600 0.026 0.000 0.935 236 E CA -2.073 54.338 56.400 0.018 0.000 0.775 236 E CB 1.881 31.593 29.700 0.020 0.000 1.277 236 E HN 0.055 nan 8.360 nan 0.000 0.455 237 P HA -0.073 nan 4.420 nan 0.000 0.261 237 P C -0.923 176.407 177.300 0.050 0.000 1.183 237 P CA 0.293 63.414 63.100 0.035 0.000 0.761 237 P CB 0.369 32.089 31.700 0.034 0.000 0.785 238 E N 3.310 123.541 120.200 0.050 0.000 2.299 238 E HA 0.011 4.355 4.350 -0.011 0.000 0.272 238 E C -0.559 176.094 176.600 0.088 0.000 1.043 238 E CA -0.018 56.420 56.400 0.062 0.000 0.895 238 E CB 0.327 30.055 29.700 0.046 0.000 1.011 238 E HN 0.394 nan 8.360 nan 0.000 0.432 239 E N 5.147 125.424 120.200 0.128 0.000 2.182 239 E HA 0.220 4.564 4.350 -0.011 0.000 0.258 239 E C -0.501 176.198 176.600 0.165 0.000 0.879 239 E CA -0.542 55.976 56.400 0.197 0.000 0.754 239 E CB 1.342 31.225 29.700 0.306 0.000 1.162 239 E HN 0.507 nan 8.360 nan 0.000 0.419 240 L N 3.402 124.687 121.223 0.103 0.000 2.513 240 L HA 0.094 4.427 4.340 -0.011 0.000 0.272 240 L C 0.673 177.420 176.870 -0.205 0.000 1.187 240 L CA 0.364 55.209 54.840 0.007 0.000 0.895 240 L CB 0.147 42.243 42.059 0.061 0.000 1.147 240 L HN 0.545 nan 8.230 nan 0.000 0.483 241 M N 6.534 125.851 119.600 -0.473 0.000 2.618 241 M HA 0.320 4.794 4.480 -0.011 0.000 0.322 241 M C -0.697 175.411 176.300 -0.321 0.000 1.471 241 M CA -0.220 54.413 55.300 -1.111 0.000 1.450 241 M CB -0.096 32.078 32.600 -0.710 0.000 1.444 241 M HN 0.480 nan 8.290 nan 0.000 0.471 242 V N 1.095 120.851 119.914 -0.264 0.000 3.147 242 V HA 0.554 4.668 4.120 -0.011 0.000 0.306 242 V C -0.361 175.705 176.094 -0.046 0.000 1.209 242 V CA -0.894 61.374 62.300 -0.053 0.000 1.023 242 V CB 1.974 33.904 31.823 0.178 0.000 1.059 242 V HN 0.748 nan 8.190 nan 0.000 0.435 243 D N 1.859 122.265 120.400 0.010 0.000 2.837 243 D HA -0.155 4.478 4.640 -0.011 0.000 0.230 243 D C 0.379 176.477 176.300 -0.337 0.000 1.152 243 D CA 1.407 55.449 54.000 0.070 0.000 0.736 243 D CB -0.924 39.909 40.800 0.054 0.000 1.084 243 D HN 1.080 nan 8.370 nan 0.000 0.429 244 N N 0.606 119.048 118.700 -0.430 0.000 3.091 244 N HA 0.031 4.764 4.740 -0.011 0.000 0.301 244 N C -0.077 175.135 175.510 -0.495 0.000 1.325 244 N CA -0.376 52.068 53.050 -1.011 0.000 1.143 244 N CB -0.616 37.456 38.487 -0.692 0.000 1.450 244 N HN 0.461 nan 8.380 nan 0.000 0.542 245 W N -0.521 120.654 121.300 -0.209 0.000 2.915 245 W HA 0.515 5.168 4.660 -0.012 0.000 0.337 245 W C -0.680 176.010 176.519 0.285 0.000 1.102 245 W CA -1.062 56.370 57.345 0.144 0.000 1.224 245 W CB 0.796 30.317 29.460 0.101 0.000 1.416 245 W HN -0.140 nan 8.180 nan 0.000 0.503 246 R N 3.154 123.936 120.500 0.470 0.000 2.312 246 R HA 0.436 4.770 4.340 -0.011 0.000 0.311 246 R C -2.270 174.203 176.300 0.289 0.000 1.004 246 R CA -1.465 54.783 56.100 0.246 0.000 0.902 246 R CB 1.335 31.800 30.300 0.275 0.000 1.073 246 R HN 0.100 nan 8.270 nan 0.000 0.457 247 P HA 0.017 nan 4.420 nan 0.000 0.271 247 P C -1.125 176.226 177.300 0.085 0.000 1.233 247 P CA -0.141 63.099 63.100 0.232 0.000 0.789 247 P CB 0.604 32.368 31.700 0.107 0.000 0.951 248 A N 1.840 124.690 122.820 0.050 0.000 2.511 248 A HA 0.154 4.468 4.320 -0.011 0.000 0.242 248 A C 0.213 177.776 177.584 -0.035 0.000 1.069 248 A CA 0.156 52.172 52.037 -0.035 0.000 0.763 248 A CB -0.376 18.594 19.000 -0.050 0.000 1.001 248 A HN 0.387 nan 8.150 nan 0.000 0.498 249 Q N 0.949 120.719 119.800 -0.050 0.000 2.204 249 Q HA 0.471 4.805 4.340 -0.011 0.000 0.254 249 Q C -2.482 173.498 176.000 -0.034 0.000 0.981 249 Q CA -2.150 53.636 55.803 -0.028 0.000 0.897 249 Q CB -0.010 28.728 28.738 -0.000 0.000 1.273 249 Q HN 0.467 nan 8.270 nan 0.000 0.464 250 P HA 0.003 nan 4.420 nan 0.000 0.267 250 P C 0.487 177.780 177.300 -0.012 0.000 1.205 250 P CA -0.172 62.915 63.100 -0.021 0.000 0.765 250 P CB 0.526 32.218 31.700 -0.013 0.000 0.828 251 L N 4.164 125.369 121.223 -0.030 0.000 2.093 251 L HA -0.102 4.231 4.340 -0.011 0.000 0.208 251 L C 0.928 177.808 176.870 0.016 0.000 1.085 251 L CA 1.676 56.501 54.840 -0.024 0.000 0.755 251 L CB -0.882 41.141 42.059 -0.059 0.000 0.904 251 L HN 0.441 nan 8.230 nan 0.000 0.435 252 K N -1.331 119.074 120.400 0.009 0.000 1.888 252 K HA -0.358 3.956 4.320 -0.011 0.000 0.330 252 K C 0.311 176.927 176.600 0.026 0.000 1.719 252 K CA 1.381 57.679 56.287 0.019 0.000 0.669 252 K CB -1.309 31.209 32.500 0.029 0.000 0.941 252 K HN 0.311 nan 8.250 nan 0.000 0.795 253 N N 2.210 120.931 118.700 0.035 0.000 3.103 253 N HA 0.056 4.790 4.740 -0.011 0.000 0.305 253 N C -1.144 174.399 175.510 0.056 0.000 1.232 253 N CA 0.428 53.501 53.050 0.038 0.000 1.190 253 N CB -0.054 38.453 38.487 0.034 0.000 1.461 253 N HN 0.227 nan 8.380 nan 0.000 0.538 254 R N 0.476 121.011 120.500 0.059 0.000 2.668 254 R HA 0.298 4.632 4.340 -0.011 0.000 0.272 254 R C -1.284 175.057 176.300 0.068 0.000 1.019 254 R CA -0.817 55.336 56.100 0.089 0.000 0.894 254 R CB 2.017 32.403 30.300 0.142 0.000 1.228 254 R HN 0.320 nan 8.270 nan 0.000 0.460 255 Q N 3.086 122.938 119.800 0.086 0.000 2.337 255 Q HA 0.421 4.755 4.340 -0.011 0.000 0.270 255 Q C -1.156 174.905 176.000 0.101 0.000 1.043 255 Q CA -0.638 55.204 55.803 0.066 0.000 0.794 255 Q CB 1.685 30.455 28.738 0.054 0.000 1.281 255 Q HN 0.575 nan 8.270 nan 0.000 0.446 256 I N 4.010 124.621 120.570 0.068 0.000 2.352 256 I HA 0.245 4.409 4.170 -0.011 0.000 0.290 256 I C -0.132 176.064 176.117 0.132 0.000 1.036 256 I CA -0.213 61.154 61.300 0.113 0.000 1.336 256 I CB 0.911 38.909 38.000 -0.002 0.000 1.407 256 I HN 0.406 nan 8.210 nan 0.000 0.497 257 K N 5.333 125.842 120.400 0.182 0.000 2.138 257 K HA 0.764 5.077 4.320 -0.011 0.000 0.263 257 K C -0.555 176.141 176.600 0.161 0.000 0.965 257 K CA -0.645 55.721 56.287 0.132 0.000 0.868 257 K CB 2.064 34.622 32.500 0.096 0.000 1.083 257 K HN 0.664 nan 8.250 nan 0.000 0.443 258 A N 0.695 123.542 122.820 0.045 0.000 2.337 258 A HA 0.321 4.635 4.320 -0.011 0.000 0.331 258 A C 0.575 178.055 177.584 -0.173 0.000 1.137 258 A CA -0.648 51.311 52.037 -0.129 0.000 0.807 258 A CB 1.023 19.791 19.000 -0.387 0.000 1.250 258 A HN 0.761 nan 8.150 nan 0.000 0.468 259 S N -0.052 115.460 115.700 -0.313 0.000 2.556 259 S HA 0.406 4.870 4.470 -0.011 0.000 0.216 259 S C 0.108 174.824 174.600 0.193 0.000 0.970 259 S CA 0.173 58.258 58.200 -0.192 0.000 0.912 259 S CB -0.772 61.979 63.200 -0.749 0.000 0.790 259 S HN 1.138 nan 8.310 nan 0.000 0.504 260 F N 0.273 120.183 119.950 -0.066 0.000 2.726 260 F HA 0.900 5.420 4.527 -0.011 0.000 0.324 260 F C -0.846 174.671 175.800 -0.472 0.000 1.140 260 F CA -1.402 56.413 58.000 -0.308 0.000 0.964 260 F CB 0.971 39.797 39.000 -0.291 0.000 1.399 260 F HN 0.115 nan 8.300 nan 0.000 0.491 261 K N 0.000 120.165 120.400 -0.392 0.000 2.780 261 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 261 K CA 0.000 56.074 56.287 -0.355 0.000 0.838 261 K CB 0.000 32.158 32.500 -0.570 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543