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 2j1s_1_A DATA FIRST_RESID 10 DATA SEQUENCE KFNDGNLNIA YAKPTTQSSV DYNGDPNRAV DGNRNGNFNS GSVTHTRADN DATA SEQUENCE PSWWEVDLKK MDKVGLVKIY NRTDAETQRL SNFDVILYDN NRNEVAKKHV DATA SEQUENCE NNLSGESVSL DFKEKGARYI KVKLLTSGVP LSLAEVEVFR ES 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.168 176.600 -0.719 0.000 0.988 10 K CA 0.000 55.834 56.287 -0.755 0.000 0.838 10 K CB 0.000 32.048 32.500 -0.753 0.000 1.064 11 F N 2.316 122.227 119.950 -0.065 0.000 2.469 11 F HA 0.527 5.051 4.527 -0.004 0.000 0.332 11 F C -0.345 175.491 175.800 0.060 0.000 1.103 11 F CA -0.837 57.188 58.000 0.042 0.000 0.979 11 F CB 1.509 40.526 39.000 0.028 0.000 1.137 11 F HN -0.090 nan 8.300 nan 0.000 0.463 12 N N 3.252 122.153 118.700 0.335 0.000 2.448 12 N HA 0.143 4.880 4.740 -0.005 0.000 0.279 12 N C -1.140 174.460 175.510 0.149 0.000 1.025 12 N CA -0.331 52.858 53.050 0.232 0.000 0.898 12 N CB 1.625 40.305 38.487 0.322 0.000 1.303 12 N HN 0.680 nan 8.380 nan 0.000 0.495 13 D N 1.830 122.284 120.400 0.090 0.000 2.751 13 D HA -0.191 4.446 4.640 -0.005 0.000 0.233 13 D C 0.970 177.283 176.300 0.022 0.000 1.149 13 D CA 1.407 55.426 54.000 0.031 0.000 0.682 13 D CB -1.029 39.770 40.800 -0.002 0.000 1.068 13 D HN 1.033 nan 8.370 nan 0.000 0.429 14 G N -0.226 108.613 108.800 0.064 0.000 2.179 14 G HA2 -0.338 3.618 3.960 -0.005 0.000 0.260 14 G HA3 -0.338 3.618 3.960 -0.005 0.000 0.260 14 G C 0.025 174.987 174.900 0.104 0.000 0.977 14 G CA 0.379 45.496 45.100 0.029 0.000 0.641 14 G HN 0.545 nan 8.290 nan 0.000 0.533 15 N N -0.157 118.655 118.700 0.187 0.000 2.400 15 N HA 0.577 5.314 4.740 -0.005 0.000 0.288 15 N C -0.325 175.532 175.510 0.579 0.000 1.024 15 N CA -0.846 52.366 53.050 0.270 0.000 0.894 15 N CB 2.082 40.542 38.487 -0.045 0.000 1.173 15 N HN 0.219 nan 8.380 nan 0.000 0.487 16 L N 2.483 124.043 121.223 0.562 0.000 2.433 16 L HA 0.178 4.515 4.340 -0.005 0.000 0.275 16 L C -0.138 176.841 176.870 0.182 0.000 1.128 16 L CA -0.075 54.970 54.840 0.340 0.000 0.875 16 L CB -0.169 42.056 42.059 0.276 0.000 1.171 16 L HN 0.536 nan 8.230 nan 0.000 0.463 17 N N 5.065 123.723 118.700 -0.070 0.000 2.482 17 N HA 0.078 4.815 4.740 -0.005 0.000 0.242 17 N C 0.974 176.352 175.510 -0.221 0.000 1.100 17 N CA -0.220 52.603 53.050 -0.377 0.000 0.946 17 N CB 0.227 38.542 38.487 -0.287 0.000 1.227 17 N HN 0.718 nan 8.380 nan 0.000 0.508 18 I N 0.654 121.104 120.570 -0.199 0.000 3.001 18 I HA 0.083 4.250 4.170 -0.005 0.000 0.268 18 I C 1.368 177.445 176.117 -0.067 0.000 1.267 18 I CA 0.613 61.856 61.300 -0.094 0.000 1.472 18 I CB -0.023 37.942 38.000 -0.058 0.000 1.089 18 I HN 0.349 nan 8.210 nan 0.000 0.468 19 A N 0.579 123.353 122.820 -0.077 0.000 2.123 19 A HA -0.023 4.294 4.320 -0.005 0.000 0.214 19 A C 1.144 178.748 177.584 0.033 0.000 1.152 19 A CA -0.095 51.941 52.037 -0.001 0.000 0.728 19 A CB -0.694 18.337 19.000 0.053 0.000 0.814 19 A HN 0.615 nan 8.150 nan 0.000 0.464 20 Y N 0.633 120.883 120.300 -0.084 0.000 2.721 20 Y HA 0.176 4.724 4.550 -0.004 0.000 0.329 20 Y C 1.120 176.992 175.900 -0.046 0.000 1.211 20 Y CA 0.198 58.259 58.100 -0.065 0.000 1.512 20 Y CB 0.175 38.569 38.460 -0.110 0.000 1.249 20 Y HN 0.742 nan 8.280 nan 0.000 0.549 21 A N 3.188 125.603 122.820 -0.675 0.000 2.979 21 A HA -0.237 4.080 4.320 -0.005 0.000 0.260 21 A C 0.544 177.977 177.584 -0.253 0.000 1.282 21 A CA 0.965 52.646 52.037 -0.593 0.000 0.971 21 A CB -1.934 16.558 19.000 -0.847 0.000 1.124 21 A HN 0.594 nan 8.150 nan 0.000 0.826 22 K N -0.247 120.062 120.400 -0.151 0.000 2.126 22 K HA 0.479 4.796 4.320 -0.005 0.000 0.257 22 K C -2.570 173.984 176.600 -0.077 0.000 1.007 22 K CA -1.929 54.302 56.287 -0.093 0.000 0.928 22 K CB -0.033 32.428 32.500 -0.066 0.000 1.013 22 K HN 0.215 nan 8.250 nan 0.000 0.473 23 P HA 0.032 nan 4.420 nan 0.000 0.268 23 P C -0.493 176.756 177.300 -0.086 0.000 1.205 23 P CA 0.129 63.192 63.100 -0.061 0.000 0.771 23 P CB 0.411 32.083 31.700 -0.047 0.000 0.858 24 T N -1.242 113.255 114.554 -0.094 0.000 2.906 24 T HA 0.820 5.167 4.350 -0.005 0.000 0.295 24 T C -0.511 174.097 174.700 -0.153 0.000 1.075 24 T CA -0.690 61.287 62.100 -0.205 0.000 1.005 24 T CB 1.726 70.496 68.868 -0.164 0.000 1.136 24 T HN 0.483 nan 8.240 nan 0.000 0.498 25 T N -1.035 113.382 114.554 -0.228 0.000 2.841 25 T HA 0.816 5.163 4.350 -0.005 0.000 0.296 25 T C -1.220 173.407 174.700 -0.121 0.000 1.166 25 T CA -0.895 61.159 62.100 -0.077 0.000 1.007 25 T CB 2.184 71.102 68.868 0.082 0.000 1.253 25 T HN 1.164 nan 8.240 nan 0.000 0.511 26 Q N -0.333 119.337 119.800 -0.217 0.000 2.707 26 Q HA 0.560 4.897 4.340 -0.005 0.000 0.307 26 Q C 0.545 175.843 176.000 -1.170 0.000 0.934 26 Q CA -0.559 54.876 55.803 -0.613 0.000 0.753 26 Q CB 0.880 29.526 28.738 -0.154 0.000 1.478 26 Q HN 0.656 nan 8.270 nan 0.000 0.458 27 S N -0.088 114.676 115.700 -1.559 0.000 2.402 27 S HA 0.029 4.496 4.470 -0.005 0.000 0.229 27 S C 0.743 175.052 174.600 -0.485 0.000 1.021 27 S CA 0.943 58.364 58.200 -1.300 0.000 0.974 27 S CB -0.445 62.048 63.200 -1.178 0.000 0.800 27 S HN 0.952 nan 8.310 nan 0.000 0.484 28 S N -1.237 114.257 115.700 -0.344 0.000 2.656 28 S HA 0.621 5.087 4.470 -0.005 0.000 0.265 28 S C -1.507 173.038 174.600 -0.092 0.000 1.132 28 S CA -0.881 57.223 58.200 -0.160 0.000 0.819 28 S CB 1.261 64.397 63.200 -0.106 0.000 1.119 28 S HN 0.345 nan 8.310 nan 0.000 0.476 29 V N 1.257 121.147 119.914 -0.040 0.000 2.656 29 V HA 0.781 4.898 4.120 -0.005 0.000 0.307 29 V C -1.086 175.009 176.094 0.002 0.000 1.051 29 V CA -0.380 61.927 62.300 0.013 0.000 0.893 29 V CB 1.698 33.532 31.823 0.018 0.000 0.999 29 V HN 0.984 nan 8.190 nan 0.000 0.426 30 D N 1.106 121.530 120.400 0.040 0.000 2.547 30 D HA 0.506 5.143 4.640 -0.005 0.000 0.231 30 D C -0.352 175.939 176.300 -0.014 0.000 1.099 30 D CA -0.461 53.488 54.000 -0.085 0.000 0.901 30 D CB 1.498 42.229 40.800 -0.116 0.000 1.478 30 D HN 0.542 nan 8.370 nan 0.000 0.471 31 Y N 1.106 121.321 120.300 -0.142 0.000 4.079 31 Y HA -0.334 4.215 4.550 -0.001 0.000 0.223 31 Y C 0.831 176.809 175.900 0.130 0.000 1.155 31 Y CA 0.653 58.725 58.100 -0.046 0.000 1.805 31 Y CB -1.840 36.479 38.460 -0.234 0.000 1.571 31 Y HN 0.486 nan 8.280 nan 0.000 0.654 32 N N -2.475 116.313 118.700 0.147 0.000 2.708 32 N HA -0.182 4.554 4.740 -0.005 0.000 0.251 32 N C 0.702 176.311 175.510 0.164 0.000 1.123 32 N CA 1.235 54.357 53.050 0.119 0.000 0.739 32 N CB -1.238 37.295 38.487 0.077 0.000 1.113 32 N HN 0.781 nan 8.380 nan 0.000 0.561 33 G N 0.466 109.435 108.800 0.282 0.000 3.401 33 G HA2 0.102 4.059 3.960 -0.005 0.000 0.251 33 G HA3 0.102 4.059 3.960 -0.005 0.000 0.251 33 G C 0.171 175.194 174.900 0.205 0.000 0.960 33 G CA -0.303 44.993 45.100 0.326 0.000 1.900 33 G HN 0.178 nan 8.290 nan 0.000 0.645 34 D N 1.569 122.048 120.400 0.131 0.000 2.449 34 D HA 0.020 4.657 4.640 -0.005 0.000 0.236 34 D C -1.099 175.291 176.300 0.150 0.000 1.149 34 D CA -1.071 52.993 54.000 0.106 0.000 0.878 34 D CB 1.782 42.621 40.800 0.066 0.000 1.198 34 D HN 0.140 nan 8.370 nan 0.000 0.446 35 P HA -0.123 nan 4.420 nan 0.000 0.223 35 P C 0.739 178.262 177.300 0.372 0.000 1.151 35 P CA 0.917 64.225 63.100 0.347 0.000 0.787 35 P CB -0.081 31.747 31.700 0.213 0.000 0.788 36 N N 0.011 118.821 118.700 0.184 0.000 2.520 36 N HA -0.085 4.652 4.740 -0.005 0.000 0.185 36 N C 1.747 177.327 175.510 0.116 0.000 1.068 36 N CA 0.041 53.172 53.050 0.134 0.000 0.911 36 N CB -0.424 38.091 38.487 0.046 0.000 0.961 36 N HN 0.049 nan 8.380 nan 0.000 0.446 37 R N 0.155 120.723 120.500 0.112 0.000 2.189 37 R HA 0.025 4.362 4.340 -0.005 0.000 0.223 37 R C 1.789 178.115 176.300 0.042 0.000 1.092 37 R CA 1.129 57.262 56.100 0.055 0.000 0.989 37 R CB -0.121 30.196 30.300 0.029 0.000 0.876 37 R HN 0.354 nan 8.270 nan 0.000 0.457 38 A N 0.732 123.599 122.820 0.077 0.000 2.251 38 A HA 0.030 4.347 4.320 -0.005 0.000 0.209 38 A C 1.458 179.091 177.584 0.081 0.000 1.187 38 A CA 0.487 52.501 52.037 -0.038 0.000 0.823 38 A CB 0.298 19.028 19.000 -0.450 0.000 0.846 38 A HN 0.196 nan 8.150 nan 0.000 0.486 39 V N -2.669 117.333 119.914 0.148 0.000 2.991 39 V HA 0.211 4.327 4.120 -0.005 0.000 0.355 39 V C 0.294 176.428 176.094 0.067 0.000 1.384 39 V CA 0.349 62.724 62.300 0.125 0.000 1.171 39 V CB 0.002 31.903 31.823 0.130 0.000 1.190 39 V HN 0.380 nan 8.190 nan 0.000 0.540 40 D N 0.653 121.104 120.400 0.085 0.000 2.328 40 D HA 0.247 4.884 4.640 -0.005 0.000 0.221 40 D C 1.649 178.098 176.300 0.249 0.000 1.072 40 D CA 0.653 54.715 54.000 0.104 0.000 0.850 40 D CB 0.398 41.225 40.800 0.046 0.000 0.922 40 D HN 0.960 nan 8.370 nan 0.000 0.516 41 G N 0.321 109.277 108.800 0.260 0.000 2.179 41 G HA2 -0.305 3.651 3.960 -0.005 0.000 0.260 41 G HA3 -0.305 3.651 3.960 -0.005 0.000 0.260 41 G C 0.018 174.915 174.900 -0.005 0.000 0.977 41 G CA 0.104 45.278 45.100 0.122 0.000 0.641 41 G HN 0.613 nan 8.290 nan 0.000 0.533 42 N N -0.129 118.563 118.700 -0.014 0.000 2.446 42 N HA 0.507 5.244 4.740 -0.005 0.000 0.265 42 N C 1.210 176.646 175.510 -0.123 0.000 0.975 42 N CA -0.895 52.118 53.050 -0.062 0.000 0.928 42 N CB 0.751 39.216 38.487 -0.035 0.000 1.160 42 N HN 0.260 nan 8.380 nan 0.000 0.495 43 R N 1.957 122.341 120.500 -0.193 0.000 2.299 43 R HA 0.086 4.423 4.340 -0.005 0.000 0.197 43 R C 0.155 176.368 176.300 -0.145 0.000 0.971 43 R CA -0.048 55.869 56.100 -0.306 0.000 1.030 43 R CB -0.193 29.812 30.300 -0.491 0.000 0.932 43 R HN 0.610 nan 8.270 nan 0.000 0.477 44 N N 0.382 119.028 118.700 -0.090 0.000 2.301 44 N HA -0.096 4.641 4.740 -0.005 0.000 0.267 44 N C 0.810 176.302 175.510 -0.030 0.000 1.304 44 N CA -0.141 52.881 53.050 -0.047 0.000 0.851 44 N CB 0.676 39.136 38.487 -0.044 0.000 1.070 44 N HN 0.195 nan 8.380 nan 0.000 0.483 45 G N 2.979 111.780 108.800 0.000 0.000 3.126 45 G HA2 -0.033 3.923 3.960 -0.005 0.000 0.224 45 G HA3 -0.033 3.923 3.960 -0.005 0.000 0.224 45 G C 0.055 174.977 174.900 0.037 0.000 1.142 45 G CA -0.315 44.799 45.100 0.023 0.000 0.759 45 G HN 0.602 nan 8.290 nan 0.000 0.550 46 N N 1.018 119.731 118.700 0.021 0.000 2.416 46 N HA 0.050 4.787 4.740 -0.005 0.000 0.265 46 N C 0.443 175.975 175.510 0.036 0.000 1.195 46 N CA -0.311 52.760 53.050 0.035 0.000 0.943 46 N CB 1.144 39.638 38.487 0.011 0.000 1.115 46 N HN 0.123 nan 8.380 nan 0.000 0.481 47 F N 3.604 123.540 119.950 -0.022 0.000 2.154 47 F HA -0.217 4.306 4.527 -0.007 0.000 0.301 47 F C 1.581 177.375 175.800 -0.010 0.000 1.087 47 F CA 1.473 59.464 58.000 -0.015 0.000 1.274 47 F CB 0.227 39.214 39.000 -0.022 0.000 1.009 47 F HN 0.390 nan 8.300 nan 0.000 0.485 48 N N -0.113 118.572 118.700 -0.025 0.000 2.550 48 N HA -0.102 4.635 4.740 -0.005 0.000 0.186 48 N C 1.925 177.361 175.510 -0.124 0.000 1.110 48 N CA 1.024 54.033 53.050 -0.068 0.000 0.912 48 N CB -0.425 38.078 38.487 0.026 0.000 0.968 48 N HN 0.417 nan 8.380 nan 0.000 0.448 49 S N -1.194 114.425 115.700 -0.136 0.000 2.461 49 S HA 0.108 4.575 4.470 -0.005 0.000 0.228 49 S C 1.607 176.119 174.600 -0.147 0.000 1.005 49 S CA 0.818 58.951 58.200 -0.112 0.000 0.942 49 S CB -0.066 63.085 63.200 -0.081 0.000 0.776 49 S HN 0.358 nan 8.310 nan 0.000 0.514 50 G N 0.544 109.192 108.800 -0.252 0.000 2.175 50 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.244 50 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.244 50 G C 0.856 175.648 174.900 -0.180 0.000 0.982 50 G CA 0.594 45.553 45.100 -0.234 0.000 0.641 50 G HN 0.838 nan 8.290 nan 0.000 0.527 51 S N -0.810 114.794 115.700 -0.160 0.000 2.575 51 S HA 0.510 4.977 4.470 -0.005 0.000 0.215 51 S C 0.708 175.263 174.600 -0.075 0.000 0.966 51 S CA 0.865 59.009 58.200 -0.094 0.000 0.911 51 S CB 0.139 63.295 63.200 -0.074 0.000 0.780 51 S HN 0.743 nan 8.310 nan 0.000 0.514 52 V N 2.624 122.478 119.914 -0.100 0.000 2.540 52 V HA 0.426 4.543 4.120 -0.005 0.000 0.302 52 V C 0.499 176.675 176.094 0.136 0.000 1.035 52 V CA -0.798 61.515 62.300 0.021 0.000 0.873 52 V CB 1.470 33.382 31.823 0.147 0.000 0.992 52 V HN 0.486 nan 8.190 nan 0.000 0.428 53 T N 0.638 115.262 114.554 0.118 0.000 2.788 53 T HA 0.442 4.789 4.350 -0.005 0.000 0.287 53 T C -0.399 174.482 174.700 0.302 0.000 1.007 53 T CA -0.228 61.982 62.100 0.185 0.000 1.005 53 T CB 1.003 69.913 68.868 0.071 0.000 1.012 53 T HN 0.776 nan 8.240 nan 0.000 0.530 54 H N 0.374 119.545 119.070 0.168 0.000 3.154 54 H HA 0.312 4.864 4.556 -0.006 0.000 0.330 54 H C -0.481 174.882 175.328 0.058 0.000 1.033 54 H CA -0.297 55.804 56.048 0.088 0.000 1.393 54 H CB 1.524 31.339 29.762 0.088 0.000 1.951 54 H HN 1.114 nan 8.280 nan 0.000 0.466 55 T N 1.636 116.302 114.554 0.188 0.000 2.897 55 T HA 0.624 4.970 4.350 -0.005 0.000 0.278 55 T C 0.825 175.644 174.700 0.197 0.000 0.981 55 T CA -0.954 61.211 62.100 0.108 0.000 0.973 55 T CB 1.776 70.616 68.868 -0.047 0.000 1.092 55 T HN 0.486 nan 8.240 nan 0.000 0.543 56 R N -0.209 120.332 120.500 0.068 0.000 2.652 56 R HA 0.542 4.879 4.340 -0.005 0.000 0.272 56 R C 0.433 176.758 176.300 0.040 0.000 1.162 56 R CA -0.479 55.655 56.100 0.056 0.000 1.199 56 R CB 0.083 30.382 30.300 -0.002 0.000 1.166 56 R HN 0.813 nan 8.270 nan 0.000 0.597 57 A N 1.966 124.808 122.820 0.038 0.000 2.906 57 A HA 0.077 4.394 4.320 -0.005 0.000 0.289 57 A C -0.668 176.925 177.584 0.016 0.000 1.675 57 A CA -0.135 51.918 52.037 0.027 0.000 1.372 57 A CB -0.583 18.437 19.000 0.033 0.000 1.091 57 A HN 0.479 nan 8.150 nan 0.000 0.579 58 D N 0.469 120.874 120.400 0.008 0.000 2.549 58 D HA 0.322 4.959 4.640 -0.005 0.000 0.270 58 D C -0.340 175.986 176.300 0.044 0.000 1.181 58 D CA -0.348 53.657 54.000 0.008 0.000 1.070 58 D CB 0.813 41.591 40.800 -0.036 0.000 1.154 58 D HN 0.469 nan 8.370 nan 0.000 0.602 59 N N 0.518 119.259 118.700 0.068 0.000 2.791 59 N HA 0.294 5.031 4.740 -0.005 0.000 0.265 59 N C -2.330 173.256 175.510 0.127 0.000 1.580 59 N CA -0.765 52.336 53.050 0.084 0.000 0.809 59 N CB 1.418 39.943 38.487 0.063 0.000 1.178 59 N HN 0.183 nan 8.380 nan 0.000 0.499 60 P HA 0.463 nan 4.420 nan 0.000 0.288 60 P C -0.546 176.860 177.300 0.176 0.000 1.297 60 P CA -0.546 62.651 63.100 0.161 0.000 0.864 60 P CB 1.185 32.995 31.700 0.183 0.000 1.237 61 S N 0.507 116.266 115.700 0.099 0.000 2.565 61 S HA 0.470 4.937 4.470 -0.005 0.000 0.276 61 S C -0.215 174.471 174.600 0.143 0.000 1.326 61 S CA -0.411 57.792 58.200 0.006 0.000 1.045 61 S CB -0.025 63.158 63.200 -0.028 0.000 0.918 61 S HN 0.567 nan 8.310 nan 0.000 0.505 62 W N 1.017 122.374 121.300 0.095 0.000 3.025 62 W HA 0.668 5.322 4.660 -0.010 0.000 0.343 62 W C -2.206 174.439 176.519 0.209 0.000 1.246 62 W CA -1.286 56.141 57.345 0.136 0.000 1.178 62 W CB 0.851 30.375 29.460 0.106 0.000 1.463 62 W HN 0.736 nan 8.180 nan 0.000 0.578 63 W N 2.192 123.747 121.300 0.425 0.000 3.217 63 W HA 0.570 5.227 4.660 -0.006 0.000 0.323 63 W C -1.881 174.884 176.519 0.410 0.000 1.216 63 W CA -0.594 56.924 57.345 0.288 0.000 1.194 63 W CB 2.095 31.618 29.460 0.104 0.000 1.397 63 W HN 0.582 nan 8.180 nan 0.000 0.537 64 E N 3.898 123.776 120.200 -0.537 0.000 2.343 64 E HA 0.517 4.864 4.350 -0.005 0.000 0.278 64 E C -2.257 173.699 176.600 -1.073 0.000 0.910 64 E CA -0.839 55.229 56.400 -0.554 0.000 0.757 64 E CB 2.615 32.242 29.700 -0.122 0.000 1.218 64 E HN 0.368 nan 8.360 nan 0.000 0.435 65 V N 2.775 122.241 119.914 -0.747 0.000 2.581 65 V HA 0.430 4.547 4.120 -0.005 0.000 0.303 65 V C -1.299 174.732 176.094 -0.104 0.000 1.041 65 V CA -0.407 61.650 62.300 -0.405 0.000 0.907 65 V CB 1.849 33.575 31.823 -0.161 0.000 0.994 65 V HN 0.751 nan 8.190 nan 0.000 0.442 66 D N 4.771 125.123 120.400 -0.080 0.000 2.414 66 D HA 0.311 4.948 4.640 -0.005 0.000 0.232 66 D C 0.677 176.877 176.300 -0.167 0.000 1.070 66 D CA -0.237 53.700 54.000 -0.104 0.000 0.839 66 D CB 1.558 42.363 40.800 0.009 0.000 1.079 66 D HN 0.509 nan 8.370 nan 0.000 0.521 67 L N 3.317 124.402 121.223 -0.230 0.000 2.610 67 L HA 0.059 4.396 4.340 -0.005 0.000 0.232 67 L C 1.393 178.167 176.870 -0.161 0.000 1.149 67 L CA 0.156 54.898 54.840 -0.164 0.000 0.872 67 L CB -0.351 41.622 42.059 -0.143 0.000 0.992 67 L HN 0.558 nan 8.230 nan 0.000 0.447 68 K N -0.619 119.656 120.400 -0.208 0.000 3.615 68 K HA -0.213 4.104 4.320 -0.005 0.000 0.269 68 K C 0.120 176.633 176.600 -0.145 0.000 1.107 68 K CA 1.736 57.931 56.287 -0.154 0.000 1.059 68 K CB -0.982 31.462 32.500 -0.093 0.000 1.317 68 K HN 0.498 nan 8.250 nan 0.000 0.494 69 K N -0.569 119.737 120.400 -0.156 0.000 2.533 69 K HA 0.490 4.807 4.320 -0.005 0.000 0.284 69 K C -0.640 175.880 176.600 -0.133 0.000 1.025 69 K CA -1.207 55.008 56.287 -0.120 0.000 0.900 69 K CB 0.950 33.407 32.500 -0.072 0.000 1.519 69 K HN -0.206 nan 8.250 nan 0.000 0.432 70 M N 1.981 121.526 119.600 -0.091 0.000 2.252 70 M HA 0.139 4.616 4.480 -0.005 0.000 0.348 70 M C -0.430 175.839 176.300 -0.052 0.000 1.334 70 M CA 0.727 55.985 55.300 -0.070 0.000 1.071 70 M CB -0.155 32.422 32.600 -0.037 0.000 1.763 70 M HN 0.725 nan 8.290 nan 0.000 0.452 71 D N 2.006 122.378 120.400 -0.048 0.000 2.781 71 D HA 0.475 5.112 4.640 -0.005 0.000 0.295 71 D C -1.075 175.221 176.300 -0.008 0.000 1.143 71 D CA -0.443 53.541 54.000 -0.026 0.000 1.076 71 D CB 1.742 42.521 40.800 -0.034 0.000 1.444 71 D HN 0.216 nan 8.370 nan 0.000 0.567 72 K N 0.532 120.939 120.400 0.013 0.000 2.244 72 K HA 0.489 4.806 4.320 -0.005 0.000 0.260 72 K C -0.896 175.735 176.600 0.051 0.000 0.951 72 K CA -0.743 55.564 56.287 0.033 0.000 0.826 72 K CB 1.951 34.478 32.500 0.045 0.000 1.108 72 K HN 0.146 nan 8.250 nan 0.000 0.433 73 V N 2.550 122.503 119.914 0.064 0.000 2.357 73 V HA 0.393 4.509 4.120 -0.005 0.000 0.284 73 V C 0.880 177.081 176.094 0.178 0.000 1.018 73 V CA -0.447 61.912 62.300 0.097 0.000 0.841 73 V CB 1.241 33.078 31.823 0.024 0.000 0.991 73 V HN 0.967 nan 8.190 nan 0.000 0.437 74 G N 3.805 112.726 108.800 0.201 0.000 3.226 74 G HA2 0.319 4.275 3.960 -0.005 0.000 0.190 74 G HA3 0.319 4.275 3.960 -0.005 0.000 0.190 74 G C 0.027 175.089 174.900 0.269 0.000 1.988 74 G CA -0.422 44.806 45.100 0.213 0.000 0.859 74 G HN 0.548 nan 8.290 nan 0.000 0.631 75 L N 1.136 122.521 121.223 0.271 0.000 2.455 75 L HA 0.504 4.841 4.340 -0.005 0.000 0.272 75 L C -0.527 176.587 176.870 0.407 0.000 1.174 75 L CA -0.103 54.914 54.840 0.295 0.000 0.869 75 L CB 1.119 43.313 42.059 0.227 0.000 1.130 75 L HN 0.044 nan 8.230 nan 0.000 0.474 76 V N 5.773 125.897 119.914 0.350 0.000 2.444 76 V HA 0.451 4.568 4.120 -0.005 0.000 0.294 76 V C -0.199 176.047 176.094 0.253 0.000 1.022 76 V CA -0.757 61.737 62.300 0.323 0.000 0.850 76 V CB 1.432 33.479 31.823 0.372 0.000 0.992 76 V HN 0.777 nan 8.190 nan 0.000 0.426 77 K N 4.988 125.539 120.400 0.251 0.000 2.358 77 K HA 0.710 5.027 4.320 -0.005 0.000 0.260 77 K C -1.304 175.317 176.600 0.035 0.000 0.956 77 K CA -0.486 55.865 56.287 0.106 0.000 0.834 77 K CB 1.360 33.968 32.500 0.180 0.000 1.102 77 K HN 0.633 nan 8.250 nan 0.000 0.431 78 I N 4.928 125.434 120.570 -0.107 0.000 2.389 78 I HA 0.261 4.428 4.170 -0.005 0.000 0.288 78 I C -1.058 174.928 176.117 -0.219 0.000 0.999 78 I CA -0.904 60.357 61.300 -0.066 0.000 1.129 78 I CB 1.079 39.091 38.000 0.020 0.000 1.288 78 I HN 0.553 nan 8.210 nan 0.000 0.444 79 Y N 4.682 124.959 120.300 -0.039 0.000 2.335 79 Y HA 0.308 4.854 4.550 -0.006 0.000 0.339 79 Y C 0.518 176.371 175.900 -0.077 0.000 0.987 79 Y CA -0.565 57.514 58.100 -0.035 0.000 1.140 79 Y CB 0.888 39.334 38.460 -0.022 0.000 1.173 79 Y HN 0.508 nan 8.280 nan 0.000 0.486 80 N N 2.572 121.299 118.700 0.045 0.000 2.467 80 N HA 0.120 4.857 4.740 -0.005 0.000 0.262 80 N C -0.189 175.326 175.510 0.008 0.000 1.234 80 N CA -0.545 52.495 53.050 -0.016 0.000 0.952 80 N CB 0.653 39.127 38.487 -0.022 0.000 1.158 80 N HN 0.681 nan 8.380 nan 0.000 0.463 81 R N -0.221 120.264 120.500 -0.024 0.000 2.697 81 R HA -0.047 4.289 4.340 -0.005 0.000 0.265 81 R C 0.686 176.991 176.300 0.008 0.000 1.009 81 R CA 1.078 57.179 56.100 0.002 0.000 1.099 81 R CB 0.233 30.519 30.300 -0.023 0.000 0.965 81 R HN 0.829 nan 8.270 nan 0.000 0.428 82 T N -1.745 112.824 114.554 0.025 0.000 2.954 82 T HA -0.024 4.323 4.350 -0.005 0.000 0.252 82 T C 1.071 175.782 174.700 0.018 0.000 0.983 82 T CA 0.203 62.316 62.100 0.022 0.000 0.941 82 T CB 0.087 68.973 68.868 0.030 0.000 1.141 82 T HN 0.767 nan 8.240 nan 0.000 0.500 83 D N 2.315 122.731 120.400 0.027 0.000 2.234 83 D HA 0.304 4.941 4.640 -0.005 0.000 0.205 83 D C 0.775 177.080 176.300 0.008 0.000 0.962 83 D CA 0.539 54.554 54.000 0.024 0.000 0.855 83 D CB 0.173 40.998 40.800 0.042 0.000 0.951 83 D HN 0.654 nan 8.370 nan 0.000 0.500 84 A N -0.468 122.349 122.820 -0.005 0.000 2.586 84 A HA 0.369 4.686 4.320 -0.005 0.000 0.291 84 A C -0.769 176.787 177.584 -0.047 0.000 1.062 84 A CA -0.461 51.561 52.037 -0.025 0.000 0.666 84 A CB 0.917 19.896 19.000 -0.034 0.000 1.281 84 A HN -0.056 nan 8.150 nan 0.000 0.421 85 E N -0.055 120.116 120.200 -0.049 0.000 2.440 85 E HA -0.226 4.120 4.350 -0.005 0.000 0.246 85 E C 1.122 177.684 176.600 -0.063 0.000 1.165 85 E CA 1.450 57.813 56.400 -0.062 0.000 0.726 85 E CB -2.461 27.182 29.700 -0.096 0.000 1.271 85 E HN 1.319 nan 8.360 nan 0.000 0.397 86 T N -2.276 112.254 114.554 -0.040 0.000 2.915 86 T HA -0.221 4.126 4.350 -0.005 0.000 0.269 86 T C 1.672 176.355 174.700 -0.028 0.000 1.071 86 T CA 1.320 63.399 62.100 -0.035 0.000 1.132 86 T CB 0.001 68.860 68.868 -0.015 0.000 0.878 86 T HN 0.302 nan 8.240 nan 0.000 0.479 87 Q N 1.808 121.597 119.800 -0.019 0.000 2.364 87 Q HA -0.082 4.254 4.340 -0.005 0.000 0.207 87 Q C 2.067 178.062 176.000 -0.008 0.000 0.970 87 Q CA 0.979 56.779 55.803 -0.004 0.000 0.888 87 Q CB -0.610 28.128 28.738 0.001 0.000 0.951 87 Q HN 0.570 nan 8.270 nan 0.000 0.469 88 R N 0.024 120.500 120.500 -0.041 0.000 2.127 88 R HA -0.039 4.298 4.340 -0.005 0.000 0.238 88 R C 0.712 176.975 176.300 -0.061 0.000 1.134 88 R CA 0.780 56.846 56.100 -0.058 0.000 0.975 88 R CB -0.273 29.960 30.300 -0.111 0.000 0.865 88 R HN 0.156 nan 8.270 nan 0.000 0.447 89 L N 1.787 122.960 121.223 -0.083 0.000 2.384 89 L HA 0.100 4.437 4.340 -0.005 0.000 0.258 89 L C -0.573 176.362 176.870 0.108 0.000 1.266 89 L CA 0.281 55.035 54.840 -0.143 0.000 1.162 89 L CB -0.023 41.891 42.059 -0.242 0.000 1.375 89 L HN 0.058 nan 8.230 nan 0.000 0.420 90 S N 1.316 117.154 115.700 0.230 0.000 2.596 90 S HA 0.457 4.923 4.470 -0.005 0.000 0.270 90 S C -0.148 174.636 174.600 0.307 0.000 1.155 90 S CA -0.873 57.501 58.200 0.290 0.000 0.827 90 S CB 1.143 64.421 63.200 0.130 0.000 1.130 90 S HN 0.412 nan 8.310 nan 0.000 0.467 91 N N 0.231 119.012 118.700 0.135 0.000 2.667 91 N HA -0.166 4.571 4.740 -0.005 0.000 0.263 91 N C -0.716 174.885 175.510 0.152 0.000 1.038 91 N CA 1.292 54.404 53.050 0.102 0.000 0.749 91 N CB -1.850 36.740 38.487 0.171 0.000 0.892 91 N HN 0.962 nan 8.380 nan 0.000 0.546 92 F N -1.280 118.532 119.950 -0.230 0.000 2.599 92 F HA 0.732 5.257 4.527 -0.005 0.000 0.311 92 F C -0.409 175.307 175.800 -0.139 0.000 1.076 92 F CA -1.354 56.591 58.000 -0.093 0.000 0.937 92 F CB 1.273 40.257 39.000 -0.027 0.000 1.282 92 F HN -0.159 nan 8.300 nan 0.000 0.460 93 D N 1.611 122.153 120.400 0.236 0.000 2.181 93 D HA 0.552 5.189 4.640 -0.005 0.000 0.248 93 D C -0.892 175.598 176.300 0.316 0.000 1.020 93 D CA -0.276 53.840 54.000 0.194 0.000 0.891 93 D CB 2.477 43.405 40.800 0.213 0.000 1.187 93 D HN 0.466 nan 8.370 nan 0.000 0.443 94 V N 3.141 123.214 119.914 0.263 0.000 2.378 94 V HA 0.453 4.569 4.120 -0.005 0.000 0.288 94 V C 0.038 176.257 176.094 0.208 0.000 1.016 94 V CA -0.627 61.861 62.300 0.312 0.000 0.840 94 V CB 1.041 33.108 31.823 0.406 0.000 0.994 94 V HN 0.350 nan 8.190 nan 0.000 0.431 95 I N 5.673 126.289 120.570 0.076 0.000 2.465 95 I HA 0.462 4.628 4.170 -0.005 0.000 0.291 95 I C -1.022 174.913 176.117 -0.303 0.000 1.014 95 I CA -0.768 60.446 61.300 -0.143 0.000 1.093 95 I CB 2.023 39.913 38.000 -0.184 0.000 1.267 95 I HN 0.307 nan 8.210 nan 0.000 0.431 96 L N 6.868 127.819 121.223 -0.452 0.000 2.307 96 L HA 0.463 4.800 4.340 -0.005 0.000 0.282 96 L C -0.834 175.757 176.870 -0.464 0.000 1.051 96 L CA -0.210 54.400 54.840 -0.382 0.000 0.804 96 L CB 0.476 42.300 42.059 -0.391 0.000 1.197 96 L HN 0.320 nan 8.230 nan 0.000 0.431 97 Y N 0.386 120.694 120.300 0.012 0.000 2.499 97 Y HA 0.442 4.990 4.550 -0.003 0.000 0.347 97 Y C 0.198 176.163 175.900 0.109 0.000 0.987 97 Y CA -1.359 56.777 58.100 0.060 0.000 1.044 97 Y CB 1.440 39.933 38.460 0.056 0.000 1.245 97 Y HN 0.687 nan 8.280 nan 0.000 0.461 98 D N -0.547 119.992 120.400 0.231 0.000 2.425 98 D HA 0.027 4.663 4.640 -0.005 0.000 0.274 98 D C 0.516 176.939 176.300 0.205 0.000 1.242 98 D CA -0.254 53.835 54.000 0.147 0.000 1.060 98 D CB 0.301 41.150 40.800 0.082 0.000 1.112 98 D HN 0.478 nan 8.370 nan 0.000 0.561 99 N N -1.476 117.291 118.700 0.112 0.000 2.453 99 N HA -0.073 4.664 4.740 -0.005 0.000 0.183 99 N C 0.125 175.722 175.510 0.145 0.000 1.041 99 N CA 0.659 53.779 53.050 0.115 0.000 0.900 99 N CB -0.251 38.259 38.487 0.038 0.000 0.961 99 N HN 0.408 nan 8.380 nan 0.000 0.443 100 N N -0.216 118.549 118.700 0.108 0.000 2.238 100 N HA 0.240 4.977 4.740 -0.005 0.000 0.222 100 N C -0.646 174.881 175.510 0.029 0.000 1.133 100 N CA -0.174 52.910 53.050 0.057 0.000 0.854 100 N CB 0.429 38.938 38.487 0.036 0.000 1.041 100 N HN 0.008 nan 8.380 nan 0.000 0.510 101 R N 0.381 120.918 120.500 0.061 0.000 3.641 101 R HA -0.147 4.189 4.340 -0.005 0.000 0.286 101 R C -1.038 175.326 176.300 0.106 0.000 1.153 101 R CA 0.309 56.388 56.100 -0.035 0.000 0.775 101 R CB -1.953 28.152 30.300 -0.326 0.000 1.215 101 R HN 0.389 nan 8.270 nan 0.000 0.474 102 N N 1.778 120.575 118.700 0.163 0.000 2.514 102 N HA 0.029 4.766 4.740 -0.005 0.000 0.277 102 N C 0.149 175.782 175.510 0.205 0.000 1.126 102 N CA -0.108 53.038 53.050 0.159 0.000 0.978 102 N CB 0.993 39.529 38.487 0.081 0.000 1.106 102 N HN 0.252 nan 8.380 nan 0.000 0.461 103 E N 1.355 121.634 120.200 0.130 0.000 2.366 103 E HA 0.072 4.419 4.350 -0.005 0.000 0.266 103 E C 0.683 177.226 176.600 -0.095 0.000 1.015 103 E CA -0.336 55.976 56.400 -0.146 0.000 0.906 103 E CB 0.588 30.198 29.700 -0.150 0.000 0.979 103 E HN 0.460 nan 8.360 nan 0.000 0.443 104 V N 1.243 121.072 119.914 -0.141 0.000 3.612 104 V HA 0.607 4.724 4.120 -0.005 0.000 0.268 104 V C 0.317 176.386 176.094 -0.043 0.000 1.365 104 V CA 0.453 62.717 62.300 -0.060 0.000 1.044 104 V CB 0.117 31.922 31.823 -0.031 0.000 0.820 104 V HN 0.605 nan 8.190 nan 0.000 0.444 105 A N 0.105 122.876 122.820 -0.083 0.000 2.608 105 A HA 0.817 5.134 4.320 -0.005 0.000 0.292 105 A C -1.086 176.517 177.584 0.032 0.000 1.066 105 A CA -0.536 51.523 52.037 0.036 0.000 0.676 105 A CB 1.946 21.057 19.000 0.185 0.000 1.277 105 A HN 0.356 nan 8.150 nan 0.000 0.413 106 K N 0.769 121.266 120.400 0.162 0.000 2.543 106 K HA 0.566 4.883 4.320 -0.005 0.000 0.255 106 K C -1.725 174.997 176.600 0.204 0.000 0.934 106 K CA -0.462 55.925 56.287 0.166 0.000 0.810 106 K CB 1.642 34.176 32.500 0.057 0.000 1.315 106 K HN 0.671 nan 8.250 nan 0.000 0.433 107 K N 1.952 122.491 120.400 0.231 0.000 2.371 107 K HA 0.263 4.580 4.320 -0.005 0.000 0.251 107 K C -1.469 175.170 176.600 0.066 0.000 0.934 107 K CA -1.032 55.304 56.287 0.082 0.000 0.798 107 K CB 1.740 34.206 32.500 -0.058 0.000 1.204 107 K HN 0.521 nan 8.250 nan 0.000 0.427 108 H N 0.790 119.809 119.070 -0.084 0.000 2.458 108 H HA 0.436 4.989 4.556 -0.006 0.000 0.330 108 H C -1.285 173.881 175.328 -0.270 0.000 1.111 108 H CA -0.552 55.405 56.048 -0.152 0.000 1.245 108 H CB 1.008 30.710 29.762 -0.100 0.000 1.456 108 H HN 0.163 nan 8.280 nan 0.000 0.488 109 V N 5.777 125.087 119.914 -1.008 0.000 2.409 109 V HA 0.117 4.233 4.120 -0.005 0.000 0.291 109 V C 0.139 175.695 176.094 -0.897 0.000 1.020 109 V CA -0.762 60.987 62.300 -0.917 0.000 0.848 109 V CB 1.525 32.589 31.823 -1.264 0.000 0.990 109 V HN 0.876 nan 8.190 nan 0.000 0.430 110 N N 3.048 121.536 118.700 -0.353 0.000 2.220 110 N HA 0.024 4.761 4.740 -0.005 0.000 0.182 110 N C 0.473 175.948 175.510 -0.059 0.000 1.023 110 N CA 0.918 53.895 53.050 -0.121 0.000 0.856 110 N CB 0.071 38.569 38.487 0.018 0.000 0.997 110 N HN 0.916 nan 8.380 nan 0.000 0.429 111 N N -1.435 117.236 118.700 -0.047 0.000 3.261 111 N HA 0.248 4.985 4.740 -0.005 0.000 0.248 111 N C -1.849 173.678 175.510 0.028 0.000 1.498 111 N CA -0.653 52.417 53.050 0.033 0.000 0.884 111 N CB 1.121 39.631 38.487 0.040 0.000 1.428 111 N HN -0.228 nan 8.380 nan 0.000 0.517 112 L N 1.286 122.544 121.223 0.057 0.000 2.307 112 L HA 0.370 4.706 4.340 -0.005 0.000 0.284 112 L C 1.444 178.325 176.870 0.019 0.000 1.023 112 L CA -0.215 54.649 54.840 0.039 0.000 0.810 112 L CB 1.681 43.773 42.059 0.056 0.000 1.231 112 L HN 0.885 nan 8.230 nan 0.000 0.423 113 S N 0.210 115.914 115.700 0.006 0.000 2.458 113 S HA 0.211 4.678 4.470 -0.005 0.000 0.223 113 S C 0.859 175.461 174.600 0.004 0.000 1.019 113 S CA 0.299 58.501 58.200 0.004 0.000 0.937 113 S CB -0.038 63.161 63.200 -0.001 0.000 0.788 113 S HN 0.656 nan 8.310 nan 0.000 0.511 114 G N 0.624 109.425 108.800 0.002 0.000 2.857 114 G HA2 0.481 4.438 3.960 -0.005 0.000 0.217 114 G HA3 0.481 4.438 3.960 -0.005 0.000 0.217 114 G C 0.032 174.936 174.900 0.007 0.000 1.357 114 G CA -0.549 44.553 45.100 0.004 0.000 1.033 114 G HN 0.261 nan 8.290 nan 0.000 0.571 115 E N -0.841 119.367 120.200 0.013 0.000 2.435 115 E HA 0.105 4.451 4.350 -0.005 0.000 0.195 115 E C 0.686 177.287 176.600 0.002 0.000 1.029 115 E CA 0.677 57.094 56.400 0.029 0.000 0.865 115 E CB 0.250 29.990 29.700 0.066 0.000 0.833 115 E HN 0.349 nan 8.360 nan 0.000 0.510 116 S N -0.870 114.792 115.700 -0.064 0.000 2.607 116 S HA 0.559 5.026 4.470 -0.005 0.000 0.273 116 S C -1.004 173.518 174.600 -0.129 0.000 1.148 116 S CA -0.982 57.102 58.200 -0.194 0.000 0.833 116 S CB 2.422 65.310 63.200 -0.520 0.000 1.130 116 S HN -0.054 nan 8.310 nan 0.000 0.470 117 V N 0.766 120.604 119.914 -0.126 0.000 2.789 117 V HA 0.813 4.930 4.120 -0.005 0.000 0.311 117 V C -1.061 174.995 176.094 -0.064 0.000 1.073 117 V CA -0.246 62.021 62.300 -0.055 0.000 0.921 117 V CB 2.202 34.044 31.823 0.030 0.000 1.009 117 V HN 1.096 nan 8.190 nan 0.000 0.426 118 S N 6.727 122.400 115.700 -0.045 0.000 2.473 118 S HA 0.774 5.241 4.470 -0.005 0.000 0.307 118 S C -0.874 173.717 174.600 -0.015 0.000 1.094 118 S CA -0.467 57.724 58.200 -0.014 0.000 1.070 118 S CB 1.240 64.426 63.200 -0.023 0.000 1.019 118 S HN 0.628 nan 8.310 nan 0.000 0.480 119 L N 2.392 123.624 121.223 0.015 0.000 2.381 119 L HA 0.584 4.921 4.340 -0.005 0.000 0.268 119 L C -0.944 175.881 176.870 -0.075 0.000 0.997 119 L CA -0.817 53.972 54.840 -0.085 0.000 0.818 119 L CB 1.891 43.898 42.059 -0.086 0.000 1.310 119 L HN 0.465 nan 8.230 nan 0.000 0.416 120 D N 1.304 121.583 120.400 -0.201 0.000 2.453 120 D HA 0.290 4.927 4.640 -0.005 0.000 0.238 120 D C -0.110 176.060 176.300 -0.217 0.000 1.088 120 D CA -0.286 53.654 54.000 -0.099 0.000 0.854 120 D CB 1.046 41.815 40.800 -0.052 0.000 1.076 120 D HN 0.241 nan 8.370 nan 0.000 0.533 121 F N 2.530 122.508 119.950 0.048 0.000 2.732 121 F HA 0.162 4.686 4.527 -0.005 0.000 0.303 121 F C 1.269 177.088 175.800 0.032 0.000 1.110 121 F CA -0.236 57.786 58.000 0.036 0.000 1.355 121 F CB 0.160 39.184 39.000 0.041 0.000 1.081 121 F HN 0.254 nan 8.300 nan 0.000 0.565 122 K N 1.008 121.491 120.400 0.138 0.000 3.071 122 K HA -0.293 4.023 4.320 -0.005 0.000 0.265 122 K C 0.101 176.760 176.600 0.098 0.000 1.060 122 K CA 1.059 57.399 56.287 0.089 0.000 0.767 122 K CB -2.146 30.385 32.500 0.052 0.000 1.241 122 K HN 0.654 nan 8.250 nan 0.000 0.486 123 E N -2.141 118.131 120.200 0.121 0.000 3.181 123 E HA -0.220 4.127 4.350 -0.005 0.000 0.293 123 E C -0.077 176.571 176.600 0.081 0.000 0.936 123 E CA 1.052 57.509 56.400 0.094 0.000 0.975 123 E CB -0.618 29.124 29.700 0.070 0.000 1.496 123 E HN 0.370 nan 8.360 nan 0.000 0.429 124 K N 1.421 121.882 120.400 0.102 0.000 2.489 124 K HA 0.170 4.487 4.320 -0.005 0.000 0.278 124 K C 0.425 177.046 176.600 0.035 0.000 1.000 124 K CA 0.873 57.204 56.287 0.073 0.000 1.012 124 K CB 0.672 33.232 32.500 0.100 0.000 0.903 124 K HN 0.216 nan 8.250 nan 0.000 0.485 125 G N 2.278 111.091 108.800 0.021 0.000 2.361 125 G HA2 0.519 4.476 3.960 -0.005 0.000 0.260 125 G HA3 0.519 4.476 3.960 -0.005 0.000 0.260 125 G C -0.927 173.967 174.900 -0.011 0.000 1.261 125 G CA 0.163 45.266 45.100 0.005 0.000 0.897 125 G HN 0.760 nan 8.290 nan 0.000 0.499 126 A N 2.441 125.244 122.820 -0.028 0.000 2.605 126 A HA 0.719 5.036 4.320 -0.005 0.000 0.294 126 A C 0.524 178.062 177.584 -0.077 0.000 1.062 126 A CA -0.594 51.420 52.037 -0.038 0.000 0.682 126 A CB 1.308 20.266 19.000 -0.070 0.000 1.278 126 A HN 0.761 nan 8.150 nan 0.000 0.410 127 R N -0.548 119.883 120.500 -0.116 0.000 2.221 127 R HA 0.300 4.637 4.340 -0.005 0.000 0.195 127 R C -0.856 175.179 176.300 -0.442 0.000 0.956 127 R CA 0.682 56.579 56.100 -0.337 0.000 1.064 127 R CB 0.209 30.184 30.300 -0.543 0.000 1.049 127 R HN 0.689 nan 8.270 nan 0.000 0.534 128 Y N 0.187 120.491 120.300 0.005 0.000 2.446 128 Y HA 0.499 5.047 4.550 -0.004 0.000 0.345 128 Y C -0.452 175.468 175.900 0.033 0.000 0.984 128 Y CA -1.023 57.084 58.100 0.011 0.000 1.058 128 Y CB 1.950 40.427 38.460 0.027 0.000 1.220 128 Y HN -0.125 nan 8.280 nan 0.000 0.455 129 I N 3.348 124.014 120.570 0.161 0.000 2.418 129 I HA 0.362 4.529 4.170 -0.005 0.000 0.287 129 I C -0.721 175.517 176.117 0.203 0.000 1.008 129 I CA -0.801 60.574 61.300 0.125 0.000 1.104 129 I CB 1.812 39.867 38.000 0.091 0.000 1.264 129 I HN 0.477 nan 8.210 nan 0.000 0.438 130 K N 5.830 126.378 120.400 0.247 0.000 2.221 130 K HA 0.677 4.994 4.320 -0.005 0.000 0.258 130 K C -1.432 175.389 176.600 0.367 0.000 0.944 130 K CA -0.565 55.904 56.287 0.303 0.000 0.823 130 K CB 2.030 34.701 32.500 0.284 0.000 1.113 130 K HN 0.369 nan 8.250 nan 0.000 0.431 131 V N 4.638 124.841 119.914 0.481 0.000 2.370 131 V HA 0.338 4.455 4.120 -0.005 0.000 0.283 131 V C -0.516 175.812 176.094 0.389 0.000 1.023 131 V CA -0.626 61.918 62.300 0.408 0.000 0.857 131 V CB 1.185 33.191 31.823 0.306 0.000 0.985 131 V HN 0.719 nan 8.190 nan 0.000 0.443 132 K N 5.530 126.145 120.400 0.359 0.000 2.502 132 K HA 0.569 4.886 4.320 -0.005 0.000 0.254 132 K C -0.946 175.837 176.600 0.305 0.000 0.947 132 K CA -0.674 55.819 56.287 0.345 0.000 0.834 132 K CB 1.357 34.033 32.500 0.294 0.000 1.112 132 K HN 0.598 nan 8.250 nan 0.000 0.427 133 L N 5.650 127.016 121.223 0.239 0.000 2.456 133 L HA 0.113 4.450 4.340 -0.005 0.000 0.272 133 L C 1.055 178.049 176.870 0.207 0.000 1.189 133 L CA -0.153 54.812 54.840 0.208 0.000 0.846 133 L CB 0.589 42.719 42.059 0.119 0.000 1.111 133 L HN 0.706 nan 8.230 nan 0.000 0.475 134 L N 1.354 122.700 121.223 0.205 0.000 2.585 134 L HA 0.111 4.448 4.340 -0.005 0.000 0.226 134 L C 0.410 177.359 176.870 0.132 0.000 1.113 134 L CA 0.259 55.204 54.840 0.174 0.000 0.876 134 L CB -0.001 42.179 42.059 0.202 0.000 1.072 134 L HN 0.630 nan 8.230 nan 0.000 0.468 135 T N 0.878 115.504 114.554 0.120 0.000 2.743 135 T HA 0.199 4.546 4.350 -0.005 0.000 0.292 135 T C 0.482 175.228 174.700 0.077 0.000 0.972 135 T CA -0.386 61.767 62.100 0.088 0.000 0.967 135 T CB 1.259 70.174 68.868 0.078 0.000 0.926 135 T HN 0.228 nan 8.240 nan 0.000 0.459 136 S N 2.601 118.342 115.700 0.068 0.000 2.558 136 S HA 0.344 4.811 4.470 -0.005 0.000 0.293 136 S C 1.484 176.111 174.600 0.046 0.000 1.292 136 S CA 0.102 58.337 58.200 0.059 0.000 1.063 136 S CB -0.045 63.184 63.200 0.050 0.000 0.831 136 S HN 1.542 nan 8.310 nan 0.000 0.499 137 G N 1.139 109.964 108.800 0.041 0.000 2.160 137 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.251 137 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.251 137 G C -0.099 174.816 174.900 0.025 0.000 1.008 137 G CA 0.010 45.128 45.100 0.031 0.000 0.724 137 G HN 1.367 nan 8.290 nan 0.000 0.514 138 V N 0.986 120.913 119.914 0.022 0.000 2.409 138 V HA 0.489 4.606 4.120 -0.005 0.000 0.291 138 V C -1.849 174.234 176.094 -0.018 0.000 1.020 138 V CA -1.911 60.391 62.300 0.003 0.000 0.848 138 V CB 2.085 33.911 31.823 0.006 0.000 0.990 138 V HN 0.087 nan 8.190 nan 0.000 0.430 139 P HA 0.165 nan 4.420 nan 0.000 0.269 139 P C -0.795 176.404 177.300 -0.168 0.000 1.209 139 P CA -0.271 62.776 63.100 -0.088 0.000 0.776 139 P CB 0.596 32.227 31.700 -0.114 0.000 0.876 140 L N 2.987 124.117 121.223 -0.156 0.000 2.272 140 L HA 0.490 4.827 4.340 -0.005 0.000 0.289 140 L C -0.607 176.127 176.870 -0.227 0.000 1.032 140 L CA 0.329 55.066 54.840 -0.171 0.000 0.810 140 L CB 0.661 42.670 42.059 -0.084 0.000 1.205 140 L HN 0.190 nan 8.230 nan 0.000 0.422 141 S N 6.098 121.636 115.700 -0.270 0.000 2.594 141 S HA 0.744 5.210 4.470 -0.005 0.000 0.296 141 S C -0.894 173.583 174.600 -0.205 0.000 1.124 141 S CA -0.496 57.567 58.200 -0.228 0.000 1.011 141 S CB 1.223 64.251 63.200 -0.286 0.000 1.016 141 S HN 0.534 nan 8.310 nan 0.000 0.485 142 L N 2.272 123.372 121.223 -0.207 0.000 2.381 142 L HA 0.575 4.912 4.340 -0.005 0.000 0.274 142 L C 1.019 177.791 176.870 -0.163 0.000 0.988 142 L CA -0.762 53.922 54.840 -0.260 0.000 0.824 142 L CB 1.723 43.471 42.059 -0.519 0.000 1.263 142 L HN 0.791 nan 8.230 nan 0.000 0.410 143 A N 2.374 125.146 122.820 -0.081 0.000 1.929 143 A HA 0.065 4.381 4.320 -0.005 0.000 0.216 143 A C 0.568 178.114 177.584 -0.062 0.000 1.176 143 A CA 1.332 53.347 52.037 -0.036 0.000 0.628 143 A CB 0.065 19.076 19.000 0.018 0.000 0.816 143 A HN 0.737 nan 8.150 nan 0.000 0.444 144 E N -2.632 117.542 120.200 -0.044 0.000 2.431 144 E HA 0.478 4.825 4.350 -0.005 0.000 0.287 144 E C -2.019 174.612 176.600 0.051 0.000 1.032 144 E CA -0.300 56.080 56.400 -0.032 0.000 0.839 144 E CB 1.699 31.332 29.700 -0.111 0.000 1.218 144 E HN 0.025 nan 8.360 nan 0.000 0.424 145 V N 3.494 123.400 119.914 -0.014 0.000 2.409 145 V HA 0.471 4.587 4.120 -0.005 0.000 0.290 145 V C -0.631 175.541 176.094 0.130 0.000 1.017 145 V CA -0.687 61.641 62.300 0.047 0.000 0.841 145 V CB 1.592 33.344 31.823 -0.118 0.000 1.003 145 V HN 0.597 nan 8.190 nan 0.000 0.426 146 E N 3.336 123.642 120.200 0.177 0.000 2.179 146 E HA 0.722 5.068 4.350 -0.005 0.000 0.275 146 E C -1.311 175.218 176.600 -0.119 0.000 0.945 146 E CA -0.683 55.727 56.400 0.017 0.000 0.792 146 E CB 2.794 32.596 29.700 0.170 0.000 1.125 146 E HN 0.432 nan 8.360 nan 0.000 0.397 147 V N 3.767 123.431 119.914 -0.417 0.000 2.588 147 V HA 0.461 4.578 4.120 -0.005 0.000 0.304 147 V C -1.015 174.715 176.094 -0.606 0.000 1.042 147 V CA -0.782 61.347 62.300 -0.286 0.000 0.877 147 V CB 0.763 32.542 31.823 -0.073 0.000 0.996 147 V HN 0.526 nan 8.190 nan 0.000 0.425 148 F N 2.489 122.505 119.950 0.111 0.000 2.561 148 F HA 0.594 5.118 4.527 -0.004 0.000 0.321 148 F C 1.290 177.143 175.800 0.088 0.000 1.065 148 F CA -0.982 57.076 58.000 0.096 0.000 0.934 148 F CB 1.988 41.047 39.000 0.099 0.000 1.215 148 F HN 0.281 nan 8.300 nan 0.000 0.471 149 R N 0.237 120.883 120.500 0.244 0.000 2.276 149 R HA 0.018 4.355 4.340 -0.005 0.000 0.203 149 R C -0.179 176.211 176.300 0.149 0.000 1.017 149 R CA 0.662 56.856 56.100 0.156 0.000 1.010 149 R CB -0.060 30.310 30.300 0.118 0.000 0.900 149 R HN 0.830 nan 8.270 nan 0.000 0.469 150 E N -1.149 119.156 120.200 0.175 0.000 2.450 150 E HA 0.725 5.072 4.350 -0.005 0.000 0.272 150 E C -0.808 175.867 176.600 0.124 0.000 0.967 150 E CA -0.870 55.606 56.400 0.127 0.000 0.818 150 E CB 1.554 31.307 29.700 0.088 0.000 1.401 150 E HN -0.023 nan 8.360 nan 0.000 0.450 151 S N 0.000 115.747 115.700 0.078 0.000 2.498 151 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 151 S CA 0.000 nan 58.200 nan 0.000 1.107 151 S CB 0.000 nan 63.200 nan 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517