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 2rgv_1_A DATA FIRST_RESID 4 DATA SEQUENCE HELKEALETL KETGVRITPQ RHAILEYLVN SMAXPTADDI YKALEGKFPN DATA SEQUENCE MSVATVYNNL RVFRESGLVK ELTYGDASSR FDFVTSDXYX AICENCGKIV DATA SEQUENCE DFHYPGLDEV EQLAAHVTGF KVSHHRLEIY GVCQECSKKE N 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.328 175.328 -0.001 0.000 0.993 4 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 4 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 5 E N 2.559 122.266 120.200 -0.822 0.000 2.028 5 E HA -0.123 4.219 4.350 -0.013 0.000 0.190 5 E C 1.775 178.214 176.600 -0.267 0.000 0.984 5 E CA 1.146 57.310 56.400 -0.394 0.000 0.800 5 E CB 0.441 29.955 29.700 -0.311 0.000 0.758 5 E HN 0.353 nan 8.360 nan 0.000 0.448 6 L N 2.087 123.062 121.223 -0.414 0.000 1.970 6 L HA -0.250 4.082 4.340 -0.013 0.000 0.212 6 L C 2.399 179.253 176.870 -0.027 0.000 1.071 6 L CA 2.137 56.870 54.840 -0.177 0.000 0.751 6 L CB -0.545 41.462 42.059 -0.086 0.000 0.889 6 L HN -0.034 nan 8.230 nan 0.000 0.432 7 K N -0.240 120.243 120.400 0.139 0.000 2.030 7 K HA -0.323 3.990 4.320 -0.013 0.000 0.222 7 K C 1.917 178.552 176.600 0.060 0.000 1.056 7 K CA 2.695 59.066 56.287 0.140 0.000 0.957 7 K CB -0.499 32.136 32.500 0.225 0.000 0.727 7 K HN 0.549 nan 8.250 nan 0.000 0.452 8 E N -0.378 119.841 120.200 0.032 0.000 2.160 8 E HA -0.216 4.126 4.350 -0.013 0.000 0.195 8 E C 1.985 178.585 176.600 -0.001 0.000 0.991 8 E CA 1.046 57.451 56.400 0.008 0.000 0.810 8 E CB -0.156 29.537 29.700 -0.013 0.000 0.742 8 E HN 0.551 nan 8.360 nan 0.000 0.466 9 A N 1.243 124.066 122.820 0.005 0.000 1.854 9 A HA -0.114 4.198 4.320 -0.013 0.000 0.214 9 A C 2.194 179.762 177.584 -0.026 0.000 1.192 9 A CA 0.748 52.783 52.037 -0.003 0.000 0.611 9 A CB -0.633 18.393 19.000 0.043 0.000 0.832 9 A HN 0.114 nan 8.150 nan 0.000 0.442 10 L N -0.506 120.705 121.223 -0.020 0.000 2.051 10 L HA -0.302 4.030 4.340 -0.013 0.000 0.214 10 L C 2.683 179.571 176.870 0.031 0.000 1.076 10 L CA 2.215 57.067 54.840 0.020 0.000 0.758 10 L CB -0.729 41.363 42.059 0.055 0.000 0.890 10 L HN 0.622 nan 8.230 nan 0.000 0.433 11 E N -0.196 120.019 120.200 0.025 0.000 2.058 11 E HA -0.212 4.130 4.350 -0.013 0.000 0.194 11 E C 2.017 178.628 176.600 0.018 0.000 0.997 11 E CA 1.937 58.351 56.400 0.024 0.000 0.801 11 E CB 0.073 29.785 29.700 0.020 0.000 0.746 11 E HN 0.425 nan 8.360 nan 0.000 0.450 12 T N 1.690 116.249 114.554 0.008 0.000 2.635 12 T HA -0.189 4.153 4.350 -0.013 0.000 0.267 12 T C 1.907 176.622 174.700 0.026 0.000 1.040 12 T CA 1.470 63.573 62.100 0.006 0.000 1.156 12 T CB -0.286 68.574 68.868 -0.013 0.000 0.863 12 T HN 0.161 nan 8.240 nan 0.000 0.430 13 L N 0.465 121.710 121.223 0.038 0.000 2.012 13 L HA -0.151 4.181 4.340 -0.013 0.000 0.210 13 L C 2.685 179.591 176.870 0.060 0.000 1.073 13 L CA 1.507 56.390 54.840 0.071 0.000 0.748 13 L CB -0.544 41.575 42.059 0.100 0.000 0.891 13 L HN 0.198 nan 8.230 nan 0.000 0.431 14 K N 0.249 120.679 120.400 0.050 0.000 2.113 14 K HA -0.243 4.069 4.320 -0.013 0.000 0.208 14 K C 2.106 178.726 176.600 0.035 0.000 1.047 14 K CA 1.597 57.910 56.287 0.044 0.000 0.928 14 K CB -0.059 32.465 32.500 0.040 0.000 0.716 14 K HN 0.281 nan 8.250 nan 0.000 0.446 15 E N -0.610 119.608 120.200 0.030 0.000 2.060 15 E HA -0.105 4.237 4.350 -0.013 0.000 0.189 15 E C 1.316 177.930 176.600 0.024 0.000 0.974 15 E CA 1.529 57.943 56.400 0.023 0.000 0.808 15 E CB -0.086 29.625 29.700 0.017 0.000 0.768 15 E HN 0.497 nan 8.360 nan 0.000 0.453 16 T N -2.142 112.429 114.554 0.029 0.000 3.139 16 T HA 0.057 4.399 4.350 -0.013 0.000 0.267 16 T C 1.280 176.001 174.700 0.035 0.000 1.164 16 T CA 0.962 63.081 62.100 0.031 0.000 1.075 16 T CB -0.320 68.572 68.868 0.041 0.000 0.904 16 T HN 0.369 nan 8.240 nan 0.000 0.540 17 G N -0.143 108.678 108.800 0.035 0.000 2.132 17 G HA2 -0.185 3.767 3.960 -0.013 0.000 0.234 17 G HA3 -0.185 3.767 3.960 -0.013 0.000 0.234 17 G C -0.075 174.847 174.900 0.037 0.000 0.989 17 G CA -0.180 44.938 45.100 0.031 0.000 0.676 17 G HN 0.738 nan 8.290 nan 0.000 0.522 18 V N 1.057 121.002 119.914 0.052 0.000 2.439 18 V HA 0.512 4.625 4.120 -0.013 0.000 0.282 18 V C 1.155 177.289 176.094 0.066 0.000 1.039 18 V CA -0.870 61.468 62.300 0.063 0.000 0.913 18 V CB 1.592 33.475 31.823 0.099 0.000 0.983 18 V HN 0.478 nan 8.190 nan 0.000 0.460 19 R N 3.610 124.143 120.500 0.054 0.000 2.590 19 R HA 0.330 4.662 4.340 -0.013 0.000 0.274 19 R C -0.518 175.827 176.300 0.076 0.000 1.061 19 R CA -0.240 55.892 56.100 0.053 0.000 1.081 19 R CB 0.397 30.719 30.300 0.037 0.000 0.984 19 R HN 0.687 nan 8.270 nan 0.000 0.448 20 I N 4.885 125.501 120.570 0.076 0.000 2.317 20 I HA 0.074 4.236 4.170 -0.013 0.000 0.286 20 I C 0.525 176.697 176.117 0.091 0.000 1.119 20 I CA -0.408 60.954 61.300 0.103 0.000 1.228 20 I CB 0.767 38.830 38.000 0.106 0.000 1.476 20 I HN 0.673 nan 8.210 nan 0.000 0.514 21 T N 1.637 116.245 114.554 0.091 0.000 2.882 21 T HA 0.298 4.640 4.350 -0.013 0.000 0.287 21 T C -1.709 173.049 174.700 0.097 0.000 1.014 21 T CA -1.650 60.492 62.100 0.070 0.000 1.049 21 T CB 1.548 70.438 68.868 0.037 0.000 1.001 21 T HN 0.131 nan 8.240 nan 0.000 0.525 22 P HA -0.179 nan 4.420 nan 0.000 0.216 22 P C 1.760 179.136 177.300 0.127 0.000 1.154 22 P CA 1.270 64.491 63.100 0.202 0.000 0.865 22 P CB 0.066 31.973 31.700 0.344 0.000 0.789 23 Q N -0.400 119.305 119.800 -0.158 0.000 2.079 23 Q HA -0.194 4.138 4.340 -0.013 0.000 0.200 23 Q C 2.243 178.128 176.000 -0.191 0.000 0.974 23 Q CA 1.401 56.840 55.803 -0.605 0.000 0.840 23 Q CB -0.228 28.101 28.738 -0.682 0.000 0.898 23 Q HN 0.058 nan 8.270 nan 0.000 0.430 24 R N -0.376 120.123 120.500 -0.002 0.000 2.096 24 R HA -0.206 4.126 4.340 -0.013 0.000 0.240 24 R C 2.611 179.051 176.300 0.233 0.000 1.139 24 R CA 1.864 58.098 56.100 0.223 0.000 0.952 24 R CB -0.544 29.918 30.300 0.270 0.000 0.854 24 R HN 0.468 nan 8.270 nan 0.000 0.436 25 H N 0.082 119.199 119.070 0.079 0.000 2.357 25 H HA -0.001 4.547 4.556 -0.013 0.000 0.301 25 H C 1.816 177.173 175.328 0.049 0.000 1.082 25 H CA 1.605 57.685 56.048 0.052 0.000 1.342 25 H CB 0.070 29.874 29.762 0.069 0.000 1.389 25 H HN 0.270 nan 8.280 nan 0.000 0.511 26 A N 1.484 124.441 122.820 0.228 0.000 1.865 26 A HA -0.156 4.156 4.320 -0.013 0.000 0.217 26 A C 2.733 180.366 177.584 0.082 0.000 1.191 26 A CA 1.801 53.950 52.037 0.187 0.000 0.623 26 A CB -0.946 18.221 19.000 0.278 0.000 0.826 26 A HN 0.450 nan 8.150 nan 0.000 0.444 27 I N -0.488 120.105 120.570 0.037 0.000 2.208 27 I HA -0.264 3.899 4.170 -0.013 0.000 0.245 27 I C 2.409 178.551 176.117 0.042 0.000 1.097 27 I CA 1.115 62.453 61.300 0.065 0.000 1.363 27 I CB -0.379 37.692 38.000 0.118 0.000 1.051 27 I HN 0.283 nan 8.210 nan 0.000 0.413 28 L N 0.428 121.601 121.223 -0.083 0.000 2.093 28 L HA -0.210 4.122 4.340 -0.013 0.000 0.208 28 L C 2.648 179.309 176.870 -0.349 0.000 1.085 28 L CA 1.449 56.093 54.840 -0.327 0.000 0.755 28 L CB -0.444 41.343 42.059 -0.453 0.000 0.904 28 L HN 0.343 nan 8.230 nan 0.000 0.435 29 E N -0.595 119.453 120.200 -0.254 0.000 2.150 29 E HA -0.276 4.066 4.350 -0.013 0.000 0.193 29 E C 2.126 178.631 176.600 -0.158 0.000 0.985 29 E CA 1.021 57.282 56.400 -0.232 0.000 0.814 29 E CB -0.117 29.490 29.700 -0.154 0.000 0.752 29 E HN 0.496 nan 8.360 nan 0.000 0.466 30 Y N 0.916 121.116 120.300 -0.167 0.000 2.184 30 Y HA -0.133 4.409 4.550 -0.013 0.000 0.290 30 Y C 1.899 177.699 175.900 -0.167 0.000 1.129 30 Y CA 1.515 59.545 58.100 -0.116 0.000 1.144 30 Y CB -0.173 38.250 38.460 -0.061 0.000 0.995 30 Y HN -0.005 nan 8.280 nan 0.000 0.513 31 L N -0.678 120.549 121.223 0.007 0.000 1.963 31 L HA -0.320 4.012 4.340 -0.013 0.000 0.220 31 L C 2.374 178.964 176.870 -0.465 0.000 1.076 31 L CA 1.798 56.545 54.840 -0.155 0.000 0.772 31 L CB -1.050 40.904 42.059 -0.175 0.000 0.892 31 L HN 0.132 nan 8.230 nan 0.000 0.435 32 V N -0.041 119.391 119.914 -0.803 0.000 2.453 32 V HA -0.327 3.785 4.120 -0.013 0.000 0.252 32 V C 1.704 177.581 176.094 -0.362 0.000 1.068 32 V CA 2.372 64.247 62.300 -0.709 0.000 1.070 32 V CB -0.878 30.564 31.823 -0.635 0.000 0.664 32 V HN 0.526 nan 8.190 nan 0.000 0.461 33 N N -0.964 117.533 118.700 -0.337 0.000 2.373 33 N HA 0.034 4.766 4.740 -0.013 0.000 0.181 33 N C 0.767 176.106 175.510 -0.286 0.000 1.082 33 N CA 0.189 53.079 53.050 -0.266 0.000 0.885 33 N CB 0.264 38.608 38.487 -0.239 0.000 0.977 33 N HN 0.321 nan 8.380 nan 0.000 0.462 34 S N 0.581 116.064 115.700 -0.361 0.000 2.565 34 S HA 0.170 4.633 4.470 -0.013 0.000 0.274 34 S C 1.125 175.643 174.600 -0.137 0.000 1.309 34 S CA -0.578 57.434 58.200 -0.313 0.000 1.043 34 S CB 0.468 63.441 63.200 -0.378 0.000 0.939 34 S HN 0.145 nan 8.310 nan 0.000 0.504 35 M N 2.922 122.469 119.600 -0.089 0.000 2.382 35 M HA 0.360 4.832 4.480 -0.013 0.000 0.247 35 M C 0.661 176.958 176.300 -0.006 0.000 1.104 35 M CA -0.194 55.084 55.300 -0.037 0.000 1.030 35 M CB -0.905 31.672 32.600 -0.038 0.000 1.424 35 M HN 0.501 nan 8.290 nan 0.000 0.486 39 T N -3.389 111.268 114.554 0.172 0.000 2.923 39 T HA 0.671 5.014 4.350 -0.013 0.000 0.281 39 T C 1.111 175.865 174.700 0.090 0.000 0.995 39 T CA -0.035 62.175 62.100 0.183 0.000 0.985 39 T CB 1.284 70.221 68.868 0.116 0.000 1.114 39 T HN 0.556 nan 8.240 nan 0.000 0.548 40 A N 0.430 123.222 122.820 -0.047 0.000 1.930 40 A HA -0.026 4.286 4.320 -0.013 0.000 0.217 40 A C 1.877 179.363 177.584 -0.162 0.000 1.175 40 A CA 1.515 53.346 52.037 -0.344 0.000 0.627 40 A CB -1.081 17.272 19.000 -1.078 0.000 0.815 40 A HN 0.865 nan 8.150 nan 0.000 0.443 41 D N 0.426 120.789 120.400 -0.062 0.000 2.178 41 D HA -0.118 4.514 4.640 -0.013 0.000 0.201 41 D C 1.274 177.608 176.300 0.057 0.000 0.980 41 D CA 1.265 55.280 54.000 0.025 0.000 0.842 41 D CB -0.315 40.507 40.800 0.035 0.000 0.948 41 D HN 0.384 nan 8.370 nan 0.000 0.472 42 D N -0.028 120.382 120.400 0.017 0.000 2.117 42 D HA -0.065 4.568 4.640 -0.013 0.000 0.197 42 D C 2.255 178.468 176.300 -0.144 0.000 0.987 42 D CA 0.511 54.516 54.000 0.008 0.000 0.829 42 D CB -0.105 40.737 40.800 0.070 0.000 0.961 42 D HN 0.271 nan 8.370 nan 0.000 0.460 43 I N -0.164 120.244 120.570 -0.270 0.000 2.333 43 I HA -0.235 3.927 4.170 -0.013 0.000 0.246 43 I C 2.314 178.237 176.117 -0.324 0.000 1.106 43 I CA 0.514 61.466 61.300 -0.581 0.000 1.411 43 I CB -0.204 37.504 38.000 -0.487 0.000 1.082 43 I HN -0.039 nan 8.210 nan 0.000 0.420 44 Y N 2.296 122.447 120.300 -0.249 0.000 2.097 44 Y HA -0.319 4.223 4.550 -0.013 0.000 0.282 44 Y C 2.418 178.263 175.900 -0.091 0.000 1.152 44 Y CA 1.778 59.789 58.100 -0.148 0.000 1.136 44 Y CB -0.226 38.166 38.460 -0.113 0.000 0.975 44 Y HN -0.039 nan 8.280 nan 0.000 0.498 45 K N -0.102 120.309 120.400 0.018 0.000 2.103 45 K HA -0.166 4.146 4.320 -0.013 0.000 0.207 45 K C 2.291 178.829 176.600 -0.103 0.000 1.048 45 K CA 1.159 57.425 56.287 -0.034 0.000 0.930 45 K CB -0.362 32.180 32.500 0.069 0.000 0.716 45 K HN 0.453 nan 8.250 nan 0.000 0.444 46 A N 0.754 123.511 122.820 -0.105 0.000 1.968 46 A HA -0.024 4.288 4.320 -0.013 0.000 0.217 46 A C 1.877 179.433 177.584 -0.047 0.000 1.169 46 A CA 1.031 53.045 52.037 -0.039 0.000 0.638 46 A CB -0.147 18.866 19.000 0.020 0.000 0.812 46 A HN 0.158 nan 8.150 nan 0.000 0.446 47 L N -0.760 120.394 121.223 -0.113 0.000 2.638 47 L HA 0.062 4.395 4.340 -0.013 0.000 0.232 47 L C 2.068 178.941 176.870 0.005 0.000 1.099 47 L CA 0.770 55.610 54.840 0.000 0.000 0.883 47 L CB -0.148 41.919 42.059 0.014 0.000 1.136 47 L HN 0.523 nan 8.230 nan 0.000 0.492 48 E N 0.741 120.804 120.200 -0.229 0.000 2.274 48 E HA -0.095 4.247 4.350 -0.013 0.000 0.194 48 E C 2.009 178.532 176.600 -0.129 0.000 0.996 48 E CA 1.166 57.388 56.400 -0.297 0.000 0.840 48 E CB -0.630 28.555 29.700 -0.857 0.000 0.772 48 E HN 0.217 nan 8.360 nan 0.000 0.491 49 G N 1.232 109.965 108.800 -0.111 0.000 2.509 49 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.218 49 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.218 49 G C 1.263 176.109 174.900 -0.091 0.000 1.124 49 G CA 0.833 45.885 45.100 -0.081 0.000 0.776 49 G HN 0.492 nan 8.290 nan 0.000 0.547 50 K N -1.228 119.106 120.400 -0.110 0.000 2.360 50 K HA 0.372 4.684 4.320 -0.013 0.000 0.196 50 K C -0.488 175.789 176.600 -0.540 0.000 1.049 50 K CA -0.248 55.859 56.287 -0.301 0.000 1.049 50 K CB 0.441 32.728 32.500 -0.354 0.000 0.881 50 K HN 0.154 nan 8.250 nan 0.000 0.542 51 F N 1.405 121.319 119.950 -0.061 0.000 2.577 51 F HA 0.345 4.864 4.527 -0.013 0.000 0.344 51 F C -2.137 173.636 175.800 -0.046 0.000 1.145 51 F CA -2.547 55.425 58.000 -0.045 0.000 0.996 51 F CB 2.237 41.211 39.000 -0.043 0.000 1.248 51 F HN -0.195 nan 8.300 nan 0.000 0.447 52 P HA -0.049 nan 4.420 nan 0.000 0.218 52 P C 0.655 178.010 177.300 0.092 0.000 1.152 52 P CA 1.027 64.169 63.100 0.069 0.000 0.826 52 P CB 0.331 32.053 31.700 0.037 0.000 0.790 53 N N -0.555 118.211 118.700 0.111 0.000 2.413 53 N HA 0.049 4.781 4.740 -0.013 0.000 0.207 53 N C 0.391 175.958 175.510 0.094 0.000 1.206 53 N CA 0.176 53.281 53.050 0.091 0.000 0.832 53 N CB -0.411 38.122 38.487 0.076 0.000 1.037 53 N HN 0.293 nan 8.380 nan 0.000 0.467 54 M N 1.341 121.013 119.600 0.121 0.000 2.144 54 M HA 0.158 4.631 4.480 -0.013 0.000 0.356 54 M C -0.319 176.114 176.300 0.221 0.000 1.217 54 M CA -0.245 55.120 55.300 0.109 0.000 1.087 54 M CB 0.624 33.259 32.600 0.059 0.000 1.609 54 M HN 0.016 nan 8.290 nan 0.000 0.467 55 S N 3.086 118.892 115.700 0.178 0.000 2.638 55 S HA 0.424 4.886 4.470 -0.013 0.000 0.302 55 S C 0.708 175.367 174.600 0.099 0.000 1.096 55 S CA -1.067 57.234 58.200 0.169 0.000 0.953 55 S CB 1.626 64.863 63.200 0.062 0.000 1.107 55 S HN 0.588 nan 8.310 nan 0.000 0.503 56 V N 1.359 121.168 119.914 -0.175 0.000 2.439 56 V HA -0.261 3.851 4.120 -0.013 0.000 0.253 56 V C 2.880 179.013 176.094 0.065 0.000 1.074 56 V CA 2.624 64.836 62.300 -0.146 0.000 1.076 56 V CB -1.655 30.034 31.823 -0.223 0.000 0.664 56 V HN 1.011 nan 8.190 nan 0.000 0.461 57 A N -1.206 121.653 122.820 0.066 0.000 1.902 57 A HA -0.250 4.062 4.320 -0.013 0.000 0.217 57 A C 2.425 180.048 177.584 0.065 0.000 1.181 57 A CA 2.582 54.677 52.037 0.097 0.000 0.623 57 A CB -0.889 18.131 19.000 0.034 0.000 0.818 57 A HN 0.464 nan 8.150 nan 0.000 0.443 58 T N -0.727 113.836 114.554 0.015 0.000 2.812 58 T HA -0.062 4.281 4.350 -0.013 0.000 0.264 58 T C 1.885 176.529 174.700 -0.094 0.000 1.042 58 T CA 1.358 63.437 62.100 -0.036 0.000 1.140 58 T CB -0.358 68.495 68.868 -0.025 0.000 0.870 58 T HN 0.131 nan 8.240 nan 0.000 0.445 59 V N 0.384 120.239 119.914 -0.098 0.000 2.219 59 V HA -0.238 3.875 4.120 -0.013 0.000 0.248 59 V C 2.005 177.941 176.094 -0.263 0.000 1.053 59 V CA 1.945 64.121 62.300 -0.207 0.000 1.009 59 V CB -0.839 30.864 31.823 -0.199 0.000 0.636 59 V HN 0.563 nan 8.190 nan 0.000 0.445 60 Y N 0.778 120.976 120.300 -0.169 0.000 2.114 60 Y HA -0.295 4.247 4.550 -0.013 0.000 0.282 60 Y C 2.528 178.312 175.900 -0.194 0.000 1.165 60 Y CA 2.390 60.384 58.100 -0.177 0.000 1.148 60 Y CB -0.530 37.887 38.460 -0.072 0.000 0.972 60 Y HN 0.361 nan 8.280 nan 0.000 0.504 61 N N -0.222 118.482 118.700 0.007 0.000 2.120 61 N HA -0.201 4.532 4.740 -0.013 0.000 0.188 61 N C 1.319 176.716 175.510 -0.188 0.000 1.024 61 N CA 1.299 54.310 53.050 -0.066 0.000 0.852 61 N CB -0.336 38.115 38.487 -0.059 0.000 1.003 61 N HN 0.478 nan 8.380 nan 0.000 0.424 62 N N 0.746 119.269 118.700 -0.294 0.000 2.142 62 N HA -0.030 4.702 4.740 -0.013 0.000 0.186 62 N C 1.680 176.677 175.510 -0.855 0.000 1.023 62 N CA 0.514 53.215 53.050 -0.581 0.000 0.852 62 N CB -0.008 38.125 38.487 -0.590 0.000 0.998 62 N HN 0.113 nan 8.380 nan 0.000 0.424 63 L N 1.024 121.908 121.223 -0.565 0.000 2.043 63 L HA -0.250 4.082 4.340 -0.013 0.000 0.212 63 L C 2.601 179.361 176.870 -0.182 0.000 1.075 63 L CA 1.283 55.880 54.840 -0.406 0.000 0.752 63 L CB -0.458 41.178 42.059 -0.706 0.000 0.891 63 L HN 0.254 nan 8.230 nan 0.000 0.432 64 R N 0.236 120.658 120.500 -0.129 0.000 2.094 64 R HA -0.183 4.149 4.340 -0.013 0.000 0.239 64 R C 2.197 178.472 176.300 -0.042 0.000 1.137 64 R CA 2.151 58.238 56.100 -0.021 0.000 0.943 64 R CB -0.526 29.771 30.300 -0.004 0.000 0.850 64 R HN 0.122 nan 8.270 nan 0.000 0.433 65 V N 1.009 120.834 119.914 -0.149 0.000 2.231 65 V HA -0.309 3.803 4.120 -0.013 0.000 0.250 65 V C 2.330 178.449 176.094 0.042 0.000 1.058 65 V CA 2.272 64.499 62.300 -0.121 0.000 1.022 65 V CB -0.785 30.897 31.823 -0.236 0.000 0.640 65 V HN 0.279 nan 8.190 nan 0.000 0.445 66 F N 0.213 120.169 119.950 0.010 0.000 2.202 66 F HA -0.115 4.404 4.527 -0.013 0.000 0.301 66 F C 2.528 178.350 175.800 0.037 0.000 1.082 66 F CA 1.647 59.663 58.000 0.026 0.000 1.313 66 F CB -0.978 38.043 39.000 0.036 0.000 1.024 66 F HN 0.086 nan 8.300 nan 0.000 0.495 67 R N 0.700 121.329 120.500 0.215 0.000 2.090 67 R HA -0.113 4.219 4.340 -0.013 0.000 0.228 67 R C 1.949 178.313 176.300 0.107 0.000 1.110 67 R CA 1.383 57.581 56.100 0.163 0.000 0.973 67 R CB -0.164 30.238 30.300 0.169 0.000 0.869 67 R HN 0.284 nan 8.270 nan 0.000 0.440 68 E N -0.242 120.010 120.200 0.088 0.000 2.150 68 E HA -0.081 4.261 4.350 -0.013 0.000 0.193 68 E C 1.642 178.279 176.600 0.061 0.000 0.985 68 E CA 1.274 57.711 56.400 0.060 0.000 0.814 68 E CB 0.156 29.882 29.700 0.043 0.000 0.752 68 E HN 0.233 nan 8.360 nan 0.000 0.466 69 S N -0.629 115.125 115.700 0.091 0.000 2.561 69 S HA 0.055 4.517 4.470 -0.013 0.000 0.225 69 S C 1.293 175.920 174.600 0.045 0.000 0.977 69 S CA 0.623 58.870 58.200 0.078 0.000 0.926 69 S CB 0.438 63.712 63.200 0.124 0.000 0.769 69 S HN 0.518 nan 8.310 nan 0.000 0.533 70 G N 0.776 109.603 108.800 0.046 0.000 2.132 70 G HA2 -0.204 3.748 3.960 -0.013 0.000 0.228 70 G HA3 -0.204 3.748 3.960 -0.013 0.000 0.228 70 G C 0.445 175.319 174.900 -0.044 0.000 1.000 70 G CA 0.258 45.361 45.100 0.005 0.000 0.693 70 G HN 0.490 nan 8.290 nan 0.000 0.515 71 L N -1.174 120.038 121.223 -0.020 0.000 2.537 71 L HA 0.359 4.691 4.340 -0.013 0.000 0.224 71 L C 0.684 177.488 176.870 -0.110 0.000 1.065 71 L CA 0.403 55.164 54.840 -0.132 0.000 0.860 71 L CB 0.678 42.697 42.059 -0.065 0.000 1.086 71 L HN 0.147 nan 8.230 nan 0.000 0.482 72 V N -0.344 119.617 119.914 0.078 0.000 2.823 72 V HA 0.429 4.541 4.120 -0.013 0.000 0.312 72 V C -0.477 175.707 176.094 0.150 0.000 1.072 72 V CA -1.020 61.372 62.300 0.152 0.000 0.937 72 V CB 2.295 34.309 31.823 0.318 0.000 1.013 72 V HN -0.105 nan 8.190 nan 0.000 0.430 73 K N 2.583 123.065 120.400 0.136 0.000 2.213 73 K HA 0.406 4.719 4.320 -0.013 0.000 0.270 73 K C -0.283 176.398 176.600 0.136 0.000 1.002 73 K CA -0.296 56.061 56.287 0.116 0.000 0.868 73 K CB 1.684 34.222 32.500 0.063 0.000 1.093 73 K HN 0.866 nan 8.250 nan 0.000 0.454 74 E N 4.320 124.588 120.200 0.113 0.000 2.194 74 E HA 0.193 4.536 4.350 -0.013 0.000 0.284 74 E C -0.754 175.789 176.600 -0.094 0.000 1.035 74 E CA -0.400 55.974 56.400 -0.043 0.000 0.836 74 E CB 0.604 30.340 29.700 0.060 0.000 1.070 74 E HN 0.383 nan 8.360 nan 0.000 0.401 75 L N 4.419 125.529 121.223 -0.188 0.000 2.295 75 L HA 0.399 4.731 4.340 -0.013 0.000 0.285 75 L C 0.185 177.001 176.870 -0.091 0.000 1.035 75 L CA -0.597 54.186 54.840 -0.096 0.000 0.806 75 L CB 1.643 43.657 42.059 -0.076 0.000 1.214 75 L HN 0.644 nan 8.230 nan 0.000 0.426 76 T N -0.514 114.035 114.554 -0.008 0.000 2.912 76 T HA 0.650 4.992 4.350 -0.013 0.000 0.288 76 T C -1.086 173.691 174.700 0.128 0.000 1.030 76 T CA -0.838 61.276 62.100 0.024 0.000 1.020 76 T CB 2.160 71.032 68.868 0.007 0.000 1.056 76 T HN 0.472 nan 8.240 nan 0.000 0.480 77 Y N -0.034 120.250 120.300 -0.027 0.000 2.409 77 Y HA 0.464 5.006 4.550 -0.013 0.000 0.321 77 Y C 0.552 176.447 175.900 -0.009 0.000 1.209 77 Y CA 0.366 58.457 58.100 -0.015 0.000 1.086 77 Y CB 0.956 39.408 38.460 -0.013 0.000 1.320 77 Y HN 1.350 nan 8.280 nan 0.000 0.440 78 G N 4.296 112.634 108.800 -0.770 0.000 2.602 78 G HA2 -0.304 3.648 3.960 -0.013 0.000 0.317 78 G HA3 -0.304 3.648 3.960 -0.013 0.000 0.317 78 G C -0.456 174.350 174.900 -0.158 0.000 1.327 78 G CA 0.682 45.487 45.100 -0.492 0.000 0.971 78 G HN 0.771 nan 8.290 nan 0.000 0.540 79 D N 2.034 122.396 120.400 -0.064 0.000 2.736 79 D HA 0.534 5.166 4.640 -0.013 0.000 0.293 79 D C 0.426 176.751 176.300 0.042 0.000 1.241 79 D CA 0.696 54.690 54.000 -0.010 0.000 0.965 79 D CB 0.571 41.363 40.800 -0.014 0.000 0.992 79 D HN 0.758 nan 8.370 nan 0.000 0.510 80 A N 0.621 123.486 122.820 0.076 0.000 2.356 80 A HA 0.578 4.890 4.320 -0.013 0.000 0.323 80 A C 0.388 178.022 177.584 0.084 0.000 1.119 80 A CA -0.595 51.506 52.037 0.107 0.000 0.790 80 A CB 1.338 20.450 19.000 0.186 0.000 1.273 80 A HN 0.173 nan 8.150 nan 0.000 0.452 81 S N 1.094 116.848 115.700 0.091 0.000 2.572 81 S HA 0.257 4.719 4.470 -0.013 0.000 0.279 81 S C 0.749 175.405 174.600 0.093 0.000 1.341 81 S CA -0.287 57.986 58.200 0.121 0.000 1.043 81 S CB 0.431 63.736 63.200 0.175 0.000 0.887 81 S HN 0.749 nan 8.310 nan 0.000 0.516 82 S N 2.236 117.988 115.700 0.087 0.000 2.558 82 S HA 0.069 4.531 4.470 -0.013 0.000 0.287 82 S C 0.550 174.989 174.600 -0.268 0.000 1.321 82 S CA 0.073 58.196 58.200 -0.129 0.000 1.048 82 S CB 0.191 63.260 63.200 -0.218 0.000 0.844 82 S HN 0.504 nan 8.310 nan 0.000 0.512 83 R N 0.330 120.597 120.500 -0.388 0.000 2.720 83 R HA 0.573 4.905 4.340 -0.013 0.000 0.272 83 R C -1.309 174.633 176.300 -0.596 0.000 0.991 83 R CA -0.476 55.439 56.100 -0.310 0.000 1.010 83 R CB 0.929 31.173 30.300 -0.093 0.000 1.141 83 R HN 0.487 nan 8.270 nan 0.000 0.494 84 F N 0.227 120.231 119.950 0.090 0.000 2.477 84 F HA 0.212 4.731 4.527 -0.013 0.000 0.335 84 F C -0.132 175.742 175.800 0.124 0.000 1.130 84 F CA -0.951 57.115 58.000 0.109 0.000 0.948 84 F CB 1.680 40.750 39.000 0.116 0.000 1.154 84 F HN 0.297 nan 8.300 nan 0.000 0.439 85 D N 3.321 123.861 120.400 0.233 0.000 2.329 85 D HA 0.154 4.787 4.640 -0.013 0.000 0.232 85 D C -1.011 175.420 176.300 0.218 0.000 1.088 85 D CA -0.381 53.730 54.000 0.185 0.000 0.835 85 D CB 0.573 41.435 40.800 0.103 0.000 1.078 85 D HN 0.274 nan 8.370 nan 0.000 0.495 86 F N 5.258 125.254 119.950 0.076 0.000 2.471 86 F HA 0.257 4.777 4.527 -0.012 0.000 0.365 86 F C -0.359 175.438 175.800 -0.006 0.000 1.095 86 F CA -0.621 57.395 58.000 0.027 0.000 1.174 86 F CB 0.496 39.489 39.000 -0.012 0.000 1.105 86 F HN 0.072 nan 8.300 nan 0.000 0.535 87 V N 5.780 125.364 119.914 -0.549 0.000 2.655 87 V HA 0.106 4.218 4.120 -0.013 0.000 0.300 87 V C 0.364 176.139 176.094 -0.532 0.000 1.044 87 V CA 0.041 62.086 62.300 -0.424 0.000 1.095 87 V CB 0.887 32.545 31.823 -0.275 0.000 0.952 87 V HN 0.823 nan 8.190 nan 0.000 0.485 88 T N 3.971 118.326 114.554 -0.332 0.000 2.779 88 T HA 0.302 4.644 4.350 -0.013 0.000 0.280 88 T C 0.136 174.630 174.700 -0.342 0.000 0.987 88 T CA -0.376 61.483 62.100 -0.402 0.000 0.966 88 T CB 1.217 69.717 68.868 -0.614 0.000 0.933 88 T HN 0.708 nan 8.240 nan 0.000 0.442 89 S N 3.384 118.904 115.700 -0.300 0.000 2.572 89 S HA 0.167 4.629 4.470 -0.013 0.000 0.279 89 S C 0.352 174.820 174.600 -0.219 0.000 1.341 89 S CA -0.613 57.462 58.200 -0.207 0.000 1.043 89 S CB 0.407 63.512 63.200 -0.158 0.000 0.887 89 S HN 0.588 nan 8.310 nan 0.000 0.516 95 I N 1.745 122.275 120.570 -0.067 0.000 2.336 95 I HA 0.353 4.515 4.170 -0.013 0.000 0.292 95 I C 0.320 176.481 176.117 0.073 0.000 0.991 95 I CA -0.571 60.733 61.300 0.006 0.000 1.227 95 I CB 1.585 39.592 38.000 0.012 0.000 1.366 95 I HN 0.706 nan 8.210 nan 0.000 0.466 96 C N 6.203 125.547 119.300 0.073 0.000 2.415 96 C HA 0.165 4.617 4.460 -0.013 0.000 0.369 96 C C 1.551 176.593 174.990 0.088 0.000 1.279 96 C CA -0.231 58.828 59.018 0.069 0.000 1.886 96 C CB -0.195 27.574 27.740 0.047 0.000 2.468 96 C HN 0.902 nan 8.230 nan 0.000 0.553 97 E N 2.531 122.786 120.200 0.092 0.000 2.427 97 E HA -0.080 4.262 4.350 -0.013 0.000 0.196 97 E C 0.985 177.614 176.600 0.047 0.000 1.028 97 E CA 0.881 57.329 56.400 0.080 0.000 0.864 97 E CB 0.277 30.020 29.700 0.072 0.000 0.813 97 E HN 0.698 nan 8.360 nan 0.000 0.514 98 N N -0.761 117.964 118.700 0.041 0.000 2.508 98 N HA -0.049 4.683 4.740 -0.013 0.000 0.186 98 N C 1.628 177.154 175.510 0.028 0.000 1.034 98 N CA 1.010 54.078 53.050 0.029 0.000 0.885 98 N CB 0.151 38.652 38.487 0.024 0.000 1.135 98 N HN 0.260 nan 8.380 nan 0.000 0.435 99 C N -2.121 117.197 119.300 0.031 0.000 3.183 99 C HA 0.711 5.163 4.460 -0.013 0.000 0.285 99 C C 1.551 176.561 174.990 0.033 0.000 1.313 99 C CA 0.119 59.154 59.018 0.028 0.000 1.711 99 C CB -0.048 27.706 27.740 0.024 0.000 2.135 99 C HN 0.471 nan 8.230 nan 0.000 0.651 100 G N 1.297 110.123 108.800 0.044 0.000 2.199 100 G HA2 -0.272 3.680 3.960 -0.013 0.000 0.254 100 G HA3 -0.272 3.680 3.960 -0.013 0.000 0.254 100 G C 0.192 175.121 174.900 0.049 0.000 0.982 100 G CA 0.436 45.566 45.100 0.050 0.000 0.632 100 G HN 0.869 nan 8.290 nan 0.000 0.529 101 K N 0.580 121.005 120.400 0.042 0.000 2.527 101 K HA 0.387 4.699 4.320 -0.013 0.000 0.278 101 K C -0.029 176.598 176.600 0.045 0.000 0.981 101 K CA 0.254 56.565 56.287 0.040 0.000 1.009 101 K CB 0.010 32.531 32.500 0.035 0.000 0.895 101 K HN 0.319 nan 8.250 nan 0.000 0.493 102 I N 4.144 124.741 120.570 0.044 0.000 2.466 102 I HA 0.197 4.359 4.170 -0.013 0.000 0.289 102 I C -0.972 175.180 176.117 0.057 0.000 1.026 102 I CA -1.095 60.234 61.300 0.048 0.000 1.078 102 I CB 2.119 40.144 38.000 0.041 0.000 1.249 102 I HN 0.252 nan 8.210 nan 0.000 0.429 103 V N 5.079 125.041 119.914 0.080 0.000 2.409 103 V HA 0.266 4.378 4.120 -0.013 0.000 0.291 103 V C -0.479 175.720 176.094 0.175 0.000 1.020 103 V CA -0.786 61.579 62.300 0.109 0.000 0.848 103 V CB 1.832 33.717 31.823 0.104 0.000 0.990 103 V HN 0.586 nan 8.190 nan 0.000 0.430 104 D N 5.177 125.663 120.400 0.143 0.000 2.455 104 D HA 0.344 4.976 4.640 -0.013 0.000 0.241 104 D C -0.224 176.248 176.300 0.287 0.000 1.138 104 D CA 0.650 54.741 54.000 0.151 0.000 0.877 104 D CB 0.741 41.591 40.800 0.083 0.000 1.187 104 D HN 0.431 nan 8.370 nan 0.000 0.451 105 F N -0.948 119.079 119.950 0.128 0.000 2.675 105 F HA 0.530 5.060 4.527 0.005 0.000 0.324 105 F C -0.423 175.496 175.800 0.198 0.000 1.106 105 F CA -1.469 56.608 58.000 0.130 0.000 0.970 105 F CB 1.215 40.264 39.000 0.081 0.000 1.385 105 F HN 0.219 nan 8.300 nan 0.000 0.489 106 H N -0.059 119.107 119.070 0.160 0.000 2.463 106 H HA 0.533 5.080 4.556 -0.015 0.000 0.332 106 H C -2.127 173.166 175.328 -0.057 0.000 1.127 106 H CA -0.868 55.192 56.048 0.020 0.000 1.238 106 H CB 1.345 31.132 29.762 0.040 0.000 1.478 106 H HN 0.703 nan 8.280 nan 0.000 0.499 107 Y N 5.323 124.859 120.300 -1.272 0.000 2.457 107 Y HA 0.335 4.872 4.550 -0.020 0.000 0.343 107 Y C -2.368 172.971 175.900 -0.936 0.000 0.994 107 Y CA -2.771 54.675 58.100 -1.090 0.000 1.031 107 Y CB 2.365 40.152 38.460 -1.122 0.000 1.246 107 Y HN 0.609 nan 8.280 nan 0.000 0.449 108 P HA 0.269 nan 4.420 nan 0.000 0.228 108 P C -0.092 177.095 177.300 -0.188 0.000 1.748 108 P CA 0.919 63.729 63.100 -0.483 0.000 0.909 108 P CB -0.322 31.158 31.700 -0.367 0.000 1.882 109 G N 0.436 109.274 108.800 0.063 0.000 2.663 109 G HA2 -0.127 3.825 3.960 -0.013 0.000 0.686 109 G HA3 -0.127 3.825 3.960 -0.013 0.000 0.686 109 G C -0.823 174.286 174.900 0.350 0.000 1.246 109 G CA -0.930 44.337 45.100 0.280 0.000 0.795 109 G HN 0.277 nan 8.290 nan 0.000 0.627 110 L N 1.720 123.125 121.223 0.303 0.000 2.913 110 L HA 0.246 4.579 4.340 -0.013 0.000 0.283 110 L C 1.598 178.502 176.870 0.057 0.000 1.336 110 L CA -0.065 54.831 54.840 0.093 0.000 0.815 110 L CB 0.728 42.671 42.059 -0.194 0.000 1.188 110 L HN 0.823 nan 8.230 nan 0.000 0.551 111 D N 0.084 120.544 120.400 0.101 0.000 2.157 111 D HA -0.338 4.294 4.640 -0.013 0.000 0.191 111 D C 1.445 177.772 176.300 0.044 0.000 1.004 111 D CA 1.902 55.947 54.000 0.075 0.000 0.854 111 D CB 0.181 41.021 40.800 0.066 0.000 0.936 111 D HN 0.555 nan 8.370 nan 0.000 0.446 112 E N 0.163 120.384 120.200 0.035 0.000 2.031 112 E HA -0.150 4.192 4.350 -0.013 0.000 0.193 112 E C 2.308 178.912 176.600 0.007 0.000 0.994 112 E CA 1.448 57.861 56.400 0.021 0.000 0.800 112 E CB 0.104 29.816 29.700 0.021 0.000 0.752 112 E HN 0.225 nan 8.360 nan 0.000 0.447 113 V N 1.561 121.467 119.914 -0.015 0.000 2.332 113 V HA -0.263 3.849 4.120 -0.013 0.000 0.248 113 V C 2.181 178.256 176.094 -0.032 0.000 1.055 113 V CA 2.075 64.351 62.300 -0.040 0.000 1.038 113 V CB -0.617 31.149 31.823 -0.094 0.000 0.651 113 V HN 0.281 nan 8.190 nan 0.000 0.450 114 E N 0.006 120.196 120.200 -0.017 0.000 2.051 114 E HA -0.277 4.065 4.350 -0.013 0.000 0.192 114 E C 2.359 178.981 176.600 0.037 0.000 0.991 114 E CA 1.567 57.978 56.400 0.018 0.000 0.799 114 E CB -0.173 29.566 29.700 0.064 0.000 0.748 114 E HN 0.682 nan 8.360 nan 0.000 0.449 115 Q N 0.441 120.267 119.800 0.042 0.000 2.079 115 Q HA -0.154 4.178 4.340 -0.013 0.000 0.200 115 Q C 2.262 178.302 176.000 0.066 0.000 0.974 115 Q CA 0.891 56.725 55.803 0.052 0.000 0.840 115 Q CB -0.098 28.664 28.738 0.040 0.000 0.898 115 Q HN 0.145 nan 8.270 nan 0.000 0.430 116 L N 0.573 121.826 121.223 0.050 0.000 1.994 116 L HA -0.160 4.172 4.340 -0.013 0.000 0.208 116 L C 2.190 179.105 176.870 0.076 0.000 1.071 116 L CA 2.041 56.927 54.840 0.076 0.000 0.745 116 L CB -0.857 41.227 42.059 0.043 0.000 0.892 116 L HN 0.178 nan 8.230 nan 0.000 0.431 117 A N -0.364 122.464 122.820 0.015 0.000 1.903 117 A HA -0.295 4.017 4.320 -0.013 0.000 0.219 117 A C 2.440 180.020 177.584 -0.008 0.000 1.191 117 A CA 2.464 54.480 52.037 -0.035 0.000 0.638 117 A CB -1.377 17.580 19.000 -0.072 0.000 0.823 117 A HN 0.623 nan 8.150 nan 0.000 0.451 118 A N -1.670 121.182 122.820 0.053 0.000 1.969 118 A HA -0.174 4.139 4.320 -0.013 0.000 0.218 118 A C 2.098 179.749 177.584 0.112 0.000 1.169 118 A CA 1.707 53.805 52.037 0.101 0.000 0.635 118 A CB -0.876 18.188 19.000 0.107 0.000 0.810 118 A HN 0.833 nan 8.150 nan 0.000 0.445 119 H N 0.147 119.235 119.070 0.029 0.000 2.261 119 H HA -0.113 4.435 4.556 -0.013 0.000 0.301 119 H C 2.200 177.541 175.328 0.022 0.000 1.067 119 H CA 2.600 58.662 56.048 0.025 0.000 1.297 119 H CB -0.121 29.649 29.762 0.014 0.000 1.377 119 H HN 0.373 nan 8.280 nan 0.000 0.492 120 V N 0.336 120.125 119.914 -0.207 0.000 2.515 120 V HA -0.128 3.984 4.120 -0.013 0.000 0.250 120 V C 2.411 178.416 176.094 -0.148 0.000 1.058 120 V CA 2.250 64.397 62.300 -0.255 0.000 1.064 120 V CB -1.030 30.723 31.823 -0.116 0.000 0.675 120 V HN 0.662 nan 8.190 nan 0.000 0.461 121 T N -3.548 110.957 114.554 -0.081 0.000 3.051 121 T HA 0.419 4.761 4.350 -0.013 0.000 0.255 121 T C 1.812 176.593 174.700 0.135 0.000 1.085 121 T CA 1.059 63.147 62.100 -0.019 0.000 1.109 121 T CB 0.339 69.100 68.868 -0.178 0.000 0.921 121 T HN 1.654 nan 8.240 nan 0.000 0.488 122 G N 0.744 109.611 108.800 0.112 0.000 2.176 122 G HA2 -0.193 3.760 3.960 -0.013 0.000 0.253 122 G HA3 -0.193 3.760 3.960 -0.013 0.000 0.253 122 G C -0.137 174.886 174.900 0.205 0.000 0.979 122 G CA -0.195 44.982 45.100 0.128 0.000 0.641 122 G HN 0.495 nan 8.290 nan 0.000 0.530 123 F N 1.053 120.996 119.950 -0.012 0.000 2.418 123 F HA 0.511 5.031 4.527 -0.012 0.000 0.341 123 F C 1.055 176.858 175.800 0.005 0.000 1.120 123 F CA -0.346 57.651 58.000 -0.005 0.000 1.232 123 F CB 1.021 40.015 39.000 -0.010 0.000 1.175 123 F HN -0.027 nan 8.300 nan 0.000 0.569 124 K N 2.744 123.205 120.400 0.102 0.000 2.284 124 K HA 0.396 4.709 4.320 -0.013 0.000 0.287 124 K C -1.160 175.514 176.600 0.123 0.000 1.081 124 K CA -0.324 56.014 56.287 0.086 0.000 0.910 124 K CB 0.427 32.945 32.500 0.030 0.000 1.088 124 K HN 0.397 nan 8.250 nan 0.000 0.478 125 V N 3.224 123.217 119.914 0.132 0.000 2.583 125 V HA 0.007 4.119 4.120 -0.013 0.000 0.287 125 V C 1.039 177.203 176.094 0.115 0.000 1.051 125 V CA 0.083 62.461 62.300 0.130 0.000 1.010 125 V CB 1.379 33.266 31.823 0.107 0.000 0.988 125 V HN 0.908 nan 8.190 nan 0.000 0.478 126 S N 2.538 118.312 115.700 0.123 0.000 2.438 126 S HA 0.153 4.615 4.470 -0.013 0.000 0.220 126 S C 0.414 175.161 174.600 0.245 0.000 1.045 126 S CA 0.540 58.857 58.200 0.195 0.000 0.940 126 S CB 0.044 63.428 63.200 0.306 0.000 0.863 126 S HN 1.029 nan 8.310 nan 0.000 0.539 127 H N -0.620 118.471 119.070 0.036 0.000 2.863 127 H HA 0.370 4.918 4.556 -0.014 0.000 0.274 127 H C -1.250 174.084 175.328 0.010 0.000 1.457 127 H CA -0.682 55.348 56.048 -0.031 0.000 1.151 127 H CB 0.191 29.884 29.762 -0.115 0.000 1.844 127 H HN 0.509 nan 8.280 nan 0.000 0.562 128 H N -0.201 118.824 119.070 -0.076 0.000 2.985 128 H HA 0.663 5.211 4.556 -0.014 0.000 0.360 128 H C -1.050 174.170 175.328 -0.179 0.000 1.221 128 H CA -1.040 54.902 56.048 -0.176 0.000 1.121 128 H CB 3.047 32.734 29.762 -0.124 0.000 1.854 128 H HN 0.658 nan 8.280 nan 0.000 0.551 129 R N 1.769 122.251 120.500 -0.030 0.000 2.574 129 R HA 0.405 4.737 4.340 -0.013 0.000 0.288 129 R C -1.902 174.349 176.300 -0.082 0.000 1.004 129 R CA -0.870 55.150 56.100 -0.134 0.000 0.895 129 R CB 2.221 32.467 30.300 -0.091 0.000 1.191 129 R HN 0.616 nan 8.270 nan 0.000 0.444 130 L N 2.751 123.890 121.223 -0.141 0.000 2.362 130 L HA 0.524 4.856 4.340 -0.013 0.000 0.275 130 L C -0.958 175.874 176.870 -0.064 0.000 0.998 130 L CA -0.121 54.689 54.840 -0.051 0.000 0.820 130 L CB 1.896 43.983 42.059 0.047 0.000 1.270 130 L HN 0.628 nan 8.230 nan 0.000 0.415 131 E N 5.681 125.834 120.200 -0.078 0.000 2.165 131 E HA 0.471 4.813 4.350 -0.013 0.000 0.266 131 E C -1.124 175.271 176.600 -0.341 0.000 0.889 131 E CA -0.407 55.855 56.400 -0.230 0.000 0.756 131 E CB 2.159 31.693 29.700 -0.276 0.000 1.131 131 E HN 0.534 nan 8.360 nan 0.000 0.411 132 I N 3.908 124.290 120.570 -0.313 0.000 2.362 132 I HA 0.268 4.430 4.170 -0.013 0.000 0.289 132 I C -0.879 175.013 176.117 -0.374 0.000 0.994 132 I CA -0.712 60.466 61.300 -0.203 0.000 1.158 132 I CB 0.673 38.678 38.000 0.008 0.000 1.315 132 I HN 0.453 nan 8.210 nan 0.000 0.451 133 Y N 4.468 124.793 120.300 0.041 0.000 2.352 133 Y HA 0.735 5.278 4.550 -0.013 0.000 0.326 133 Y C 0.881 176.791 175.900 0.016 0.000 1.166 133 Y CA -0.132 57.986 58.100 0.029 0.000 1.182 133 Y CB 1.803 40.275 38.460 0.019 0.000 1.216 133 Y HN 0.661 nan 8.280 nan 0.000 0.474 134 G N 0.170 109.055 108.800 0.141 0.000 2.529 134 G HA2 0.499 4.451 3.960 -0.013 0.000 0.238 134 G HA3 0.499 4.451 3.960 -0.013 0.000 0.238 134 G C -2.089 172.848 174.900 0.061 0.000 1.207 134 G CA -0.662 44.483 45.100 0.074 0.000 0.928 134 G HN 0.423 nan 8.290 nan 0.000 0.495 135 V N 0.454 120.387 119.914 0.032 0.000 2.686 135 V HA 0.460 4.573 4.120 -0.013 0.000 0.306 135 V C 0.608 176.710 176.094 0.012 0.000 1.065 135 V CA -0.707 61.608 62.300 0.025 0.000 0.894 135 V CB 0.953 32.788 31.823 0.021 0.000 1.004 135 V HN 1.354 nan 8.190 nan 0.000 0.424 136 C N 2.523 121.831 119.300 0.014 0.000 2.470 136 C HA 0.444 4.897 4.460 -0.013 0.000 0.350 136 C C 1.803 176.794 174.990 0.003 0.000 1.341 136 C CA -0.249 58.774 59.018 0.007 0.000 2.440 136 C CB 0.599 28.348 27.740 0.014 0.000 2.295 136 C HN 1.008 nan 8.230 nan 0.000 0.645 137 Q N 0.220 120.019 119.800 -0.001 0.000 2.077 137 Q HA -0.192 4.140 4.340 -0.013 0.000 0.206 137 Q C 2.273 178.275 176.000 0.002 0.000 0.989 137 Q CA 2.510 58.311 55.803 -0.002 0.000 0.853 137 Q CB -0.147 28.589 28.738 -0.003 0.000 0.907 137 Q HN 0.874 nan 8.270 nan 0.000 0.418 138 E N -0.862 119.342 120.200 0.006 0.000 2.070 138 E HA -0.243 4.099 4.350 -0.013 0.000 0.197 138 E C 2.032 178.636 176.600 0.008 0.000 1.004 138 E CA 1.464 57.868 56.400 0.008 0.000 0.805 138 E CB -0.106 29.601 29.700 0.010 0.000 0.744 138 E HN 0.449 nan 8.360 nan 0.000 0.451 139 C N -0.262 119.044 119.300 0.010 0.000 2.468 139 C HA 0.016 4.468 4.460 -0.013 0.000 0.277 139 C C 2.951 177.946 174.990 0.008 0.000 1.400 139 C CA 0.594 59.618 59.018 0.011 0.000 1.770 139 C CB -0.535 27.214 27.740 0.015 0.000 1.905 139 C HN 0.422 nan 8.230 nan 0.000 0.519 140 S N 0.152 115.856 115.700 0.006 0.000 2.446 140 S HA -0.078 4.384 4.470 -0.013 0.000 0.225 140 S C 1.982 176.584 174.600 0.003 0.000 1.016 140 S CA 1.043 59.245 58.200 0.004 0.000 0.943 140 S CB -0.255 62.946 63.200 0.002 0.000 0.786 140 S HN 0.672 nan 8.310 nan 0.000 0.508 141 K N 1.072 121.473 120.400 0.003 0.000 2.031 141 K HA 0.004 4.316 4.320 -0.013 0.000 0.205 141 K C 2.222 178.824 176.600 0.003 0.000 1.049 141 K CA 1.035 57.323 56.287 0.002 0.000 0.939 141 K CB -0.255 32.246 32.500 0.002 0.000 0.717 141 K HN 0.200 nan 8.250 nan 0.000 0.438 142 K N 0.499 120.901 120.400 0.004 0.000 2.228 142 K HA -0.197 4.115 4.320 -0.013 0.000 0.205 142 K C 1.030 177.633 176.600 0.004 0.000 1.045 142 K CA 1.920 58.209 56.287 0.005 0.000 0.931 142 K CB 0.096 32.600 32.500 0.006 0.000 0.727 142 K HN 0.318 nan 8.250 nan 0.000 0.458 143 E N -0.679 119.523 120.200 0.004 0.000 2.511 143 E HA 0.056 4.398 4.350 -0.013 0.000 0.209 143 E C -0.322 176.280 176.600 0.003 0.000 0.986 143 E CA -0.322 56.081 56.400 0.004 0.000 0.974 143 E CB 0.404 30.106 29.700 0.005 0.000 1.030 143 E HN 0.195 nan 8.360 nan 0.000 0.490 144 N N 0.000 118.701 118.700 0.002 0.000 1.763 144 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 144 N CA 0.000 53.051 53.050 0.001 0.000 0.885 144 N CB 0.000 38.488 38.487 0.001 0.000 1.341 144 N HN 0.000 nan 8.380 nan 0.000 0.667