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 2j1r_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 0.000 176.202 176.600 -0.664 0.000 0.988 10 K CA 0.000 55.886 56.287 -0.669 0.000 0.838 10 K CB 0.000 32.120 32.500 -0.633 0.000 1.064 11 F N 2.317 122.233 119.950 -0.057 0.000 2.450 11 F HA 0.525 5.049 4.527 -0.004 0.000 0.332 11 F C -0.271 175.567 175.800 0.063 0.000 1.093 11 F CA -0.810 57.216 58.000 0.044 0.000 1.003 11 F CB 1.462 40.480 39.000 0.031 0.000 1.151 11 F HN -0.077 nan 8.300 nan 0.000 0.474 12 N N 2.985 121.885 118.700 0.334 0.000 2.491 12 N HA 0.135 4.871 4.740 -0.005 0.000 0.274 12 N C -1.211 174.391 175.510 0.152 0.000 1.023 12 N CA -0.321 52.868 53.050 0.232 0.000 0.902 12 N CB 1.615 40.294 38.487 0.319 0.000 1.267 12 N HN 0.682 nan 8.380 nan 0.000 0.503 13 D N 1.804 122.260 120.400 0.094 0.000 2.723 13 D HA -0.186 4.451 4.640 -0.005 0.000 0.236 13 D C 0.948 177.265 176.300 0.028 0.000 1.138 13 D CA 1.407 55.428 54.000 0.036 0.000 0.676 13 D CB -0.960 39.841 40.800 0.002 0.000 1.069 13 D HN 1.035 nan 8.370 nan 0.000 0.430 14 G N -0.121 108.719 108.800 0.068 0.000 2.159 14 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.256 14 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.256 14 G C 0.019 174.994 174.900 0.125 0.000 0.977 14 G CA 0.426 45.550 45.100 0.040 0.000 0.652 14 G HN 0.546 nan 8.290 nan 0.000 0.531 15 N N -0.213 118.613 118.700 0.210 0.000 2.372 15 N HA 0.574 5.311 4.740 -0.005 0.000 0.291 15 N C -0.386 175.464 175.510 0.567 0.000 1.024 15 N CA -0.861 52.356 53.050 0.279 0.000 0.873 15 N CB 2.057 40.513 38.487 -0.052 0.000 1.206 15 N HN 0.201 nan 8.380 nan 0.000 0.486 16 L N 2.558 124.106 121.223 0.541 0.000 2.418 16 L HA 0.216 4.553 4.340 -0.005 0.000 0.274 16 L C -0.184 176.780 176.870 0.157 0.000 1.135 16 L CA -0.115 54.888 54.840 0.271 0.000 0.870 16 L CB -0.081 42.104 42.059 0.209 0.000 1.154 16 L HN 0.537 nan 8.230 nan 0.000 0.462 17 N N 4.999 123.643 118.700 -0.093 0.000 2.469 17 N HA 0.105 4.842 4.740 -0.005 0.000 0.239 17 N C 0.927 176.304 175.510 -0.222 0.000 1.053 17 N CA -0.290 52.528 53.050 -0.387 0.000 0.937 17 N CB 0.270 38.581 38.487 -0.294 0.000 1.163 17 N HN 0.708 nan 8.380 nan 0.000 0.509 18 I N 0.664 121.115 120.570 -0.197 0.000 3.176 18 I HA 0.108 4.275 4.170 -0.005 0.000 0.275 18 I C 1.338 177.415 176.117 -0.068 0.000 1.298 18 I CA 0.547 61.788 61.300 -0.098 0.000 1.445 18 I CB -0.019 37.944 38.000 -0.062 0.000 1.075 18 I HN 0.358 nan 8.210 nan 0.000 0.482 19 A N 0.605 123.379 122.820 -0.075 0.000 2.072 19 A HA -0.025 4.292 4.320 -0.005 0.000 0.216 19 A C 1.140 178.742 177.584 0.031 0.000 1.156 19 A CA -0.079 51.958 52.037 -0.000 0.000 0.701 19 A CB -0.677 18.355 19.000 0.053 0.000 0.816 19 A HN 0.614 nan 8.150 nan 0.000 0.458 20 Y N 0.643 120.894 120.300 -0.081 0.000 2.721 20 Y HA 0.185 4.733 4.550 -0.004 0.000 0.329 20 Y C 1.117 176.992 175.900 -0.042 0.000 1.211 20 Y CA 0.137 58.200 58.100 -0.061 0.000 1.512 20 Y CB 0.187 38.585 38.460 -0.103 0.000 1.249 20 Y HN 0.724 nan 8.280 nan 0.000 0.549 21 A N 3.249 125.627 122.820 -0.736 0.000 2.861 21 A HA -0.243 4.074 4.320 -0.005 0.000 0.261 21 A C 0.498 177.923 177.584 -0.264 0.000 1.351 21 A CA 0.990 52.660 52.037 -0.611 0.000 0.904 21 A CB -1.912 16.567 19.000 -0.870 0.000 1.076 21 A HN 0.590 nan 8.150 nan 0.000 0.729 22 K N -0.337 119.967 120.400 -0.160 0.000 2.126 22 K HA 0.485 4.802 4.320 -0.005 0.000 0.257 22 K C -2.581 173.970 176.600 -0.082 0.000 1.007 22 K CA -2.014 54.213 56.287 -0.100 0.000 0.928 22 K CB 0.027 32.484 32.500 -0.071 0.000 1.013 22 K HN 0.204 nan 8.250 nan 0.000 0.473 23 P HA 0.030 nan 4.420 nan 0.000 0.268 23 P C -0.448 176.798 177.300 -0.092 0.000 1.205 23 P CA 0.122 63.183 63.100 -0.066 0.000 0.771 23 P CB 0.411 32.081 31.700 -0.049 0.000 0.858 24 T N -1.114 113.380 114.554 -0.100 0.000 2.901 24 T HA 0.848 5.195 4.350 -0.005 0.000 0.293 24 T C -0.503 174.104 174.700 -0.156 0.000 1.084 24 T CA -0.666 61.306 62.100 -0.214 0.000 1.008 24 T CB 1.756 70.512 68.868 -0.186 0.000 1.170 24 T HN 0.492 nan 8.240 nan 0.000 0.509 25 T N -1.227 113.190 114.554 -0.228 0.000 2.816 25 T HA 0.788 5.135 4.350 -0.005 0.000 0.299 25 T C -1.318 173.304 174.700 -0.130 0.000 1.230 25 T CA -0.934 61.118 62.100 -0.080 0.000 1.007 25 T CB 2.106 71.021 68.868 0.078 0.000 1.289 25 T HN 1.172 nan 8.240 nan 0.000 0.508 26 Q N -0.336 119.324 119.800 -0.233 0.000 2.707 26 Q HA 0.591 4.928 4.340 -0.005 0.000 0.307 26 Q C 0.580 175.880 176.000 -1.167 0.000 0.934 26 Q CA -0.569 54.852 55.803 -0.637 0.000 0.753 26 Q CB 0.949 29.585 28.738 -0.171 0.000 1.478 26 Q HN 0.654 nan 8.270 nan 0.000 0.458 27 S N -0.047 114.716 115.700 -1.562 0.000 2.402 27 S HA 0.017 4.484 4.470 -0.005 0.000 0.229 27 S C 0.747 175.066 174.600 -0.469 0.000 1.021 27 S CA 0.929 58.375 58.200 -1.257 0.000 0.974 27 S CB -0.463 62.064 63.200 -1.122 0.000 0.800 27 S HN 0.961 nan 8.310 nan 0.000 0.484 28 S N -1.237 114.260 115.700 -0.337 0.000 2.643 28 S HA 0.610 5.077 4.470 -0.005 0.000 0.266 28 S C -1.506 173.038 174.600 -0.093 0.000 1.130 28 S CA -0.905 57.201 58.200 -0.157 0.000 0.817 28 S CB 1.254 64.391 63.200 -0.105 0.000 1.107 28 S HN 0.337 nan 8.310 nan 0.000 0.471 29 V N 1.321 121.209 119.914 -0.043 0.000 2.604 29 V HA 0.774 4.891 4.120 -0.005 0.000 0.305 29 V C -1.036 175.056 176.094 -0.004 0.000 1.043 29 V CA -0.377 61.928 62.300 0.008 0.000 0.888 29 V CB 1.665 33.496 31.823 0.014 0.000 0.995 29 V HN 0.979 nan 8.190 nan 0.000 0.429 30 D N 1.176 121.597 120.400 0.034 0.000 2.547 30 D HA 0.498 5.135 4.640 -0.005 0.000 0.231 30 D C -0.329 175.942 176.300 -0.048 0.000 1.099 30 D CA -0.481 53.453 54.000 -0.109 0.000 0.901 30 D CB 1.471 42.186 40.800 -0.142 0.000 1.478 30 D HN 0.542 nan 8.370 nan 0.000 0.471 31 Y N 1.216 121.435 120.300 -0.136 0.000 3.978 31 Y HA -0.340 4.210 4.550 -0.000 0.000 0.219 31 Y C 0.836 176.819 175.900 0.138 0.000 1.153 31 Y CA 0.663 58.733 58.100 -0.049 0.000 1.718 31 Y CB -1.800 36.499 38.460 -0.268 0.000 1.541 31 Y HN 0.485 nan 8.280 nan 0.000 0.640 32 N N -2.657 116.133 118.700 0.150 0.000 2.708 32 N HA -0.177 4.560 4.740 -0.005 0.000 0.251 32 N C 0.686 176.298 175.510 0.171 0.000 1.123 32 N CA 1.204 54.327 53.050 0.123 0.000 0.739 32 N CB -1.258 37.277 38.487 0.081 0.000 1.113 32 N HN 0.776 nan 8.380 nan 0.000 0.561 33 G N 0.585 109.560 108.800 0.291 0.000 3.316 33 G HA2 0.108 4.064 3.960 -0.005 0.000 0.255 33 G HA3 0.108 4.064 3.960 -0.005 0.000 0.255 33 G C 0.202 175.227 174.900 0.209 0.000 0.880 33 G CA -0.290 45.014 45.100 0.340 0.000 1.956 33 G HN 0.202 nan 8.290 nan 0.000 0.634 34 D N 1.636 122.116 120.400 0.132 0.000 2.400 34 D HA 0.022 4.659 4.640 -0.005 0.000 0.238 34 D C -1.182 175.208 176.300 0.150 0.000 1.157 34 D CA -1.002 53.061 54.000 0.106 0.000 0.889 34 D CB 1.797 42.637 40.800 0.065 0.000 1.199 34 D HN 0.135 nan 8.370 nan 0.000 0.436 35 P HA -0.131 nan 4.420 nan 0.000 0.223 35 P C 0.774 178.297 177.300 0.373 0.000 1.151 35 P CA 0.969 64.275 63.100 0.345 0.000 0.787 35 P CB -0.105 31.718 31.700 0.205 0.000 0.788 36 N N 0.034 118.844 118.700 0.183 0.000 2.520 36 N HA -0.098 4.638 4.740 -0.005 0.000 0.185 36 N C 1.754 177.335 175.510 0.117 0.000 1.068 36 N CA 0.101 53.230 53.050 0.132 0.000 0.911 36 N CB -0.446 38.067 38.487 0.043 0.000 0.961 36 N HN 0.057 nan 8.380 nan 0.000 0.446 37 R N 0.134 120.703 120.500 0.115 0.000 2.189 37 R HA 0.029 4.366 4.340 -0.005 0.000 0.223 37 R C 1.762 178.088 176.300 0.042 0.000 1.092 37 R CA 1.141 57.275 56.100 0.056 0.000 0.989 37 R CB -0.107 30.211 30.300 0.031 0.000 0.876 37 R HN 0.356 nan 8.270 nan 0.000 0.457 38 A N 0.681 123.547 122.820 0.076 0.000 2.251 38 A HA 0.042 4.358 4.320 -0.005 0.000 0.209 38 A C 1.397 179.031 177.584 0.083 0.000 1.187 38 A CA 0.392 52.406 52.037 -0.039 0.000 0.823 38 A CB 0.326 19.054 19.000 -0.452 0.000 0.846 38 A HN 0.190 nan 8.150 nan 0.000 0.486 39 V N -2.614 117.391 119.914 0.152 0.000 2.991 39 V HA 0.218 4.335 4.120 -0.005 0.000 0.355 39 V C 0.269 176.400 176.094 0.061 0.000 1.384 39 V CA 0.340 62.716 62.300 0.127 0.000 1.171 39 V CB -0.008 31.896 31.823 0.134 0.000 1.190 39 V HN 0.376 nan 8.190 nan 0.000 0.540 40 D N 0.558 121.009 120.400 0.085 0.000 2.339 40 D HA 0.260 4.897 4.640 -0.005 0.000 0.217 40 D C 1.640 178.090 176.300 0.249 0.000 1.050 40 D CA 0.647 54.709 54.000 0.104 0.000 0.856 40 D CB 0.452 41.280 40.800 0.046 0.000 0.922 40 D HN 0.950 nan 8.370 nan 0.000 0.518 41 G N 0.314 109.271 108.800 0.263 0.000 2.176 41 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.253 41 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.253 41 G C 0.014 174.912 174.900 -0.003 0.000 0.979 41 G CA 0.096 45.278 45.100 0.137 0.000 0.641 41 G HN 0.619 nan 8.290 nan 0.000 0.530 42 N N -0.165 118.527 118.700 -0.014 0.000 2.417 42 N HA 0.519 5.256 4.740 -0.005 0.000 0.274 42 N C 1.151 176.582 175.510 -0.131 0.000 0.987 42 N CA -0.915 52.095 53.050 -0.066 0.000 0.912 42 N CB 0.817 39.281 38.487 -0.038 0.000 1.177 42 N HN 0.239 nan 8.380 nan 0.000 0.490 43 R N 1.922 122.300 120.500 -0.204 0.000 2.299 43 R HA 0.095 4.432 4.340 -0.005 0.000 0.197 43 R C 0.123 176.330 176.300 -0.155 0.000 0.971 43 R CA -0.048 55.856 56.100 -0.326 0.000 1.030 43 R CB -0.215 29.778 30.300 -0.512 0.000 0.932 43 R HN 0.610 nan 8.270 nan 0.000 0.477 44 N N 0.236 118.880 118.700 -0.093 0.000 2.365 44 N HA -0.086 4.651 4.740 -0.005 0.000 0.265 44 N C 0.836 176.329 175.510 -0.029 0.000 1.288 44 N CA -0.158 52.864 53.050 -0.047 0.000 0.869 44 N CB 0.720 39.180 38.487 -0.045 0.000 1.071 44 N HN 0.191 nan 8.380 nan 0.000 0.480 45 G N 2.943 111.745 108.800 0.003 0.000 3.088 45 G HA2 -0.038 3.919 3.960 -0.005 0.000 0.217 45 G HA3 -0.038 3.919 3.960 -0.005 0.000 0.217 45 G C 0.081 175.005 174.900 0.040 0.000 1.159 45 G CA -0.301 44.815 45.100 0.026 0.000 0.760 45 G HN 0.597 nan 8.290 nan 0.000 0.550 46 N N 0.989 119.702 118.700 0.023 0.000 2.416 46 N HA 0.052 4.789 4.740 -0.005 0.000 0.265 46 N C 0.455 175.986 175.510 0.036 0.000 1.195 46 N CA -0.314 52.757 53.050 0.037 0.000 0.943 46 N CB 1.143 39.637 38.487 0.011 0.000 1.115 46 N HN 0.118 nan 8.380 nan 0.000 0.481 47 F N 3.673 123.613 119.950 -0.016 0.000 2.154 47 F HA -0.226 4.297 4.527 -0.007 0.000 0.301 47 F C 1.629 177.424 175.800 -0.009 0.000 1.087 47 F CA 1.508 59.503 58.000 -0.009 0.000 1.274 47 F CB 0.212 39.204 39.000 -0.012 0.000 1.009 47 F HN 0.396 nan 8.300 nan 0.000 0.485 48 N N -0.063 118.617 118.700 -0.033 0.000 2.520 48 N HA -0.118 4.619 4.740 -0.005 0.000 0.185 48 N C 1.971 177.403 175.510 -0.130 0.000 1.068 48 N CA 1.074 54.078 53.050 -0.077 0.000 0.911 48 N CB -0.471 38.025 38.487 0.015 0.000 0.961 48 N HN 0.429 nan 8.380 nan 0.000 0.446 49 S N -1.115 114.502 115.700 -0.138 0.000 2.453 49 S HA 0.080 4.547 4.470 -0.005 0.000 0.231 49 S C 1.609 176.119 174.600 -0.151 0.000 1.005 49 S CA 0.913 59.044 58.200 -0.115 0.000 0.949 49 S CB -0.129 63.021 63.200 -0.083 0.000 0.774 49 S HN 0.377 nan 8.310 nan 0.000 0.510 50 G N 0.426 109.071 108.800 -0.258 0.000 2.175 50 G HA2 -0.290 3.666 3.960 -0.005 0.000 0.244 50 G HA3 -0.290 3.666 3.960 -0.005 0.000 0.244 50 G C 0.854 175.643 174.900 -0.184 0.000 0.982 50 G CA 0.597 45.553 45.100 -0.240 0.000 0.641 50 G HN 0.806 nan 8.290 nan 0.000 0.527 51 S N -0.847 114.755 115.700 -0.163 0.000 2.548 51 S HA 0.498 4.965 4.470 -0.005 0.000 0.215 51 S C 0.737 175.292 174.600 -0.074 0.000 0.976 51 S CA 0.896 59.040 58.200 -0.094 0.000 0.908 51 S CB 0.124 63.280 63.200 -0.074 0.000 0.781 51 S HN 0.741 nan 8.310 nan 0.000 0.519 52 V N 2.601 122.457 119.914 -0.096 0.000 2.540 52 V HA 0.420 4.537 4.120 -0.005 0.000 0.302 52 V C 0.468 176.648 176.094 0.144 0.000 1.035 52 V CA -0.831 61.485 62.300 0.028 0.000 0.873 52 V CB 1.451 33.366 31.823 0.153 0.000 0.992 52 V HN 0.473 nan 8.190 nan 0.000 0.428 53 T N 0.629 115.260 114.554 0.127 0.000 2.788 53 T HA 0.442 4.789 4.350 -0.005 0.000 0.287 53 T C -0.397 174.493 174.700 0.317 0.000 1.007 53 T CA -0.233 61.985 62.100 0.196 0.000 1.005 53 T CB 0.993 69.908 68.868 0.079 0.000 1.012 53 T HN 0.780 nan 8.240 nan 0.000 0.530 54 H N 0.406 119.583 119.070 0.178 0.000 3.154 54 H HA 0.305 4.858 4.556 -0.006 0.000 0.330 54 H C -0.449 174.913 175.328 0.058 0.000 1.033 54 H CA -0.292 55.812 56.048 0.094 0.000 1.393 54 H CB 1.565 31.377 29.762 0.084 0.000 1.951 54 H HN 1.115 nan 8.280 nan 0.000 0.466 55 T N 1.663 116.316 114.554 0.165 0.000 2.897 55 T HA 0.612 4.959 4.350 -0.005 0.000 0.278 55 T C 0.854 175.664 174.700 0.184 0.000 0.981 55 T CA -0.920 61.238 62.100 0.097 0.000 0.973 55 T CB 1.767 70.603 68.868 -0.054 0.000 1.092 55 T HN 0.497 nan 8.240 nan 0.000 0.543 56 R N -0.200 120.335 120.500 0.060 0.000 2.668 56 R HA 0.549 4.886 4.340 -0.005 0.000 0.268 56 R C 0.400 176.720 176.300 0.034 0.000 1.232 56 R CA -0.483 55.646 56.100 0.048 0.000 1.166 56 R CB 0.059 30.355 30.300 -0.008 0.000 1.179 56 R HN 0.803 nan 8.270 nan 0.000 0.606 57 A N 1.855 124.694 122.820 0.031 0.000 2.915 57 A HA 0.109 4.425 4.320 -0.005 0.000 0.292 57 A C -0.742 176.851 177.584 0.015 0.000 1.632 57 A CA -0.259 51.792 52.037 0.024 0.000 1.337 57 A CB -0.522 18.497 19.000 0.030 0.000 1.111 57 A HN 0.470 nan 8.150 nan 0.000 0.569 58 D N 0.447 120.851 120.400 0.008 0.000 2.487 58 D HA 0.321 4.957 4.640 -0.005 0.000 0.262 58 D C -0.369 175.958 176.300 0.045 0.000 1.130 58 D CA -0.352 53.654 54.000 0.010 0.000 1.038 58 D CB 0.872 41.653 40.800 -0.031 0.000 1.142 58 D HN 0.473 nan 8.370 nan 0.000 0.575 59 N N 0.557 119.299 118.700 0.070 0.000 2.791 59 N HA 0.296 5.033 4.740 -0.005 0.000 0.265 59 N C -2.343 173.243 175.510 0.128 0.000 1.580 59 N CA -0.775 52.326 53.050 0.085 0.000 0.809 59 N CB 1.417 39.942 38.487 0.064 0.000 1.178 59 N HN 0.181 nan 8.380 nan 0.000 0.499 60 P HA 0.456 nan 4.420 nan 0.000 0.288 60 P C -0.540 176.868 177.300 0.179 0.000 1.297 60 P CA -0.558 62.639 63.100 0.162 0.000 0.864 60 P CB 1.161 32.972 31.700 0.184 0.000 1.237 61 S N 0.570 116.330 115.700 0.099 0.000 2.565 61 S HA 0.460 4.927 4.470 -0.005 0.000 0.276 61 S C -0.239 174.444 174.600 0.139 0.000 1.326 61 S CA -0.396 57.807 58.200 0.005 0.000 1.045 61 S CB -0.071 63.112 63.200 -0.030 0.000 0.918 61 S HN 0.559 nan 8.310 nan 0.000 0.505 62 W N 1.174 122.534 121.300 0.099 0.000 3.074 62 W HA 0.656 5.310 4.660 -0.010 0.000 0.332 62 W C -2.175 174.474 176.519 0.217 0.000 1.253 62 W CA -1.316 56.115 57.345 0.143 0.000 1.180 62 W CB 0.796 30.323 29.460 0.113 0.000 1.445 62 W HN 0.736 nan 8.180 nan 0.000 0.573 63 W N 2.233 123.772 121.300 0.398 0.000 3.127 63 W HA 0.588 5.245 4.660 -0.006 0.000 0.330 63 W C -1.781 174.991 176.519 0.422 0.000 1.187 63 W CA -0.607 56.909 57.345 0.284 0.000 1.198 63 W CB 2.178 31.701 29.460 0.105 0.000 1.408 63 W HN 0.567 nan 8.180 nan 0.000 0.529 64 E N 3.729 123.627 120.200 -0.504 0.000 2.343 64 E HA 0.497 4.844 4.350 -0.005 0.000 0.278 64 E C -2.223 173.741 176.600 -1.060 0.000 0.910 64 E CA -0.833 55.248 56.400 -0.531 0.000 0.757 64 E CB 2.595 32.223 29.700 -0.120 0.000 1.218 64 E HN 0.355 nan 8.360 nan 0.000 0.435 65 V N 2.825 122.286 119.914 -0.755 0.000 2.581 65 V HA 0.427 4.543 4.120 -0.005 0.000 0.303 65 V C -1.272 174.762 176.094 -0.100 0.000 1.041 65 V CA -0.400 61.654 62.300 -0.409 0.000 0.907 65 V CB 1.851 33.571 31.823 -0.171 0.000 0.994 65 V HN 0.747 nan 8.190 nan 0.000 0.442 66 D N 4.766 125.120 120.400 -0.077 0.000 2.414 66 D HA 0.309 4.946 4.640 -0.005 0.000 0.232 66 D C 0.663 176.859 176.300 -0.173 0.000 1.070 66 D CA -0.227 53.708 54.000 -0.108 0.000 0.839 66 D CB 1.561 42.362 40.800 0.001 0.000 1.079 66 D HN 0.511 nan 8.370 nan 0.000 0.521 67 L N 3.326 124.408 121.223 -0.235 0.000 2.599 67 L HA 0.076 4.413 4.340 -0.005 0.000 0.230 67 L C 1.380 178.150 176.870 -0.166 0.000 1.141 67 L CA 0.147 54.887 54.840 -0.166 0.000 0.877 67 L CB -0.307 41.664 42.059 -0.147 0.000 1.009 67 L HN 0.570 nan 8.230 nan 0.000 0.447 68 K N -0.542 119.727 120.400 -0.218 0.000 3.578 68 K HA -0.199 4.117 4.320 -0.005 0.000 0.268 68 K C 0.130 176.640 176.600 -0.151 0.000 0.986 68 K CA 1.670 57.861 56.287 -0.160 0.000 1.133 68 K CB -0.878 31.563 32.500 -0.098 0.000 1.317 68 K HN 0.477 nan 8.250 nan 0.000 0.517 69 K N -0.489 119.814 120.400 -0.161 0.000 2.533 69 K HA 0.486 4.803 4.320 -0.005 0.000 0.284 69 K C -0.630 175.889 176.600 -0.136 0.000 1.025 69 K CA -1.186 55.027 56.287 -0.124 0.000 0.900 69 K CB 0.985 33.440 32.500 -0.075 0.000 1.519 69 K HN -0.202 nan 8.250 nan 0.000 0.432 70 M N 1.996 121.539 119.600 -0.095 0.000 2.252 70 M HA 0.143 4.620 4.480 -0.005 0.000 0.348 70 M C -0.425 175.844 176.300 -0.053 0.000 1.334 70 M CA 0.734 55.991 55.300 -0.072 0.000 1.071 70 M CB -0.148 32.429 32.600 -0.038 0.000 1.763 70 M HN 0.734 nan 8.290 nan 0.000 0.452 71 D N 1.866 122.237 120.400 -0.048 0.000 2.732 71 D HA 0.471 5.108 4.640 -0.005 0.000 0.292 71 D C -1.114 175.180 176.300 -0.009 0.000 1.135 71 D CA -0.452 53.532 54.000 -0.027 0.000 1.071 71 D CB 1.698 42.477 40.800 -0.036 0.000 1.457 71 D HN 0.176 nan 8.370 nan 0.000 0.547 72 K N 0.482 120.889 120.400 0.012 0.000 2.244 72 K HA 0.502 4.819 4.320 -0.005 0.000 0.260 72 K C -0.917 175.713 176.600 0.051 0.000 0.951 72 K CA -0.740 55.567 56.287 0.033 0.000 0.826 72 K CB 1.827 34.354 32.500 0.045 0.000 1.108 72 K HN 0.147 nan 8.250 nan 0.000 0.433 73 V N 2.593 122.545 119.914 0.064 0.000 2.357 73 V HA 0.440 4.557 4.120 -0.005 0.000 0.284 73 V C 0.886 177.088 176.094 0.181 0.000 1.018 73 V CA -0.524 61.833 62.300 0.096 0.000 0.841 73 V CB 1.271 33.105 31.823 0.019 0.000 0.991 73 V HN 0.933 nan 8.190 nan 0.000 0.437 74 G N 3.692 112.614 108.800 0.204 0.000 3.226 74 G HA2 0.336 4.293 3.960 -0.005 0.000 0.190 74 G HA3 0.336 4.293 3.960 -0.005 0.000 0.190 74 G C 0.004 175.069 174.900 0.276 0.000 1.988 74 G CA -0.455 44.774 45.100 0.216 0.000 0.859 74 G HN 0.544 nan 8.290 nan 0.000 0.631 75 L N 1.003 122.393 121.223 0.277 0.000 2.455 75 L HA 0.480 4.817 4.340 -0.005 0.000 0.272 75 L C -0.482 176.638 176.870 0.417 0.000 1.174 75 L CA -0.035 54.986 54.840 0.301 0.000 0.869 75 L CB 1.091 43.291 42.059 0.235 0.000 1.130 75 L HN 0.043 nan 8.230 nan 0.000 0.474 76 V N 5.893 126.022 119.914 0.358 0.000 2.444 76 V HA 0.438 4.555 4.120 -0.005 0.000 0.294 76 V C -0.181 176.068 176.094 0.259 0.000 1.022 76 V CA -0.761 61.737 62.300 0.330 0.000 0.850 76 V CB 1.399 33.451 31.823 0.381 0.000 0.992 76 V HN 0.767 nan 8.190 nan 0.000 0.426 77 K N 5.090 125.646 120.400 0.260 0.000 2.358 77 K HA 0.706 5.023 4.320 -0.005 0.000 0.260 77 K C -1.297 175.328 176.600 0.042 0.000 0.956 77 K CA -0.506 55.849 56.287 0.114 0.000 0.834 77 K CB 1.350 33.965 32.500 0.191 0.000 1.102 77 K HN 0.626 nan 8.250 nan 0.000 0.431 78 I N 4.811 125.317 120.570 -0.106 0.000 2.406 78 I HA 0.265 4.432 4.170 -0.005 0.000 0.290 78 I C -1.071 174.916 176.117 -0.218 0.000 0.999 78 I CA -0.909 60.355 61.300 -0.060 0.000 1.124 78 I CB 1.127 39.142 38.000 0.025 0.000 1.289 78 I HN 0.554 nan 8.210 nan 0.000 0.441 79 Y N 4.679 124.955 120.300 -0.039 0.000 2.331 79 Y HA 0.313 4.860 4.550 -0.006 0.000 0.338 79 Y C 0.492 176.346 175.900 -0.077 0.000 0.976 79 Y CA -0.620 57.459 58.100 -0.035 0.000 1.137 79 Y CB 0.971 39.418 38.460 -0.022 0.000 1.172 79 Y HN 0.507 nan 8.280 nan 0.000 0.478 80 N N 2.561 121.291 118.700 0.050 0.000 2.467 80 N HA 0.105 4.842 4.740 -0.005 0.000 0.262 80 N C -0.142 175.377 175.510 0.015 0.000 1.234 80 N CA -0.471 52.571 53.050 -0.012 0.000 0.952 80 N CB 0.638 39.114 38.487 -0.019 0.000 1.158 80 N HN 0.685 nan 8.380 nan 0.000 0.463 81 R N -0.326 120.164 120.500 -0.017 0.000 2.697 81 R HA -0.042 4.295 4.340 -0.005 0.000 0.265 81 R C 0.698 177.007 176.300 0.014 0.000 1.009 81 R CA 1.049 57.155 56.100 0.011 0.000 1.099 81 R CB 0.240 30.534 30.300 -0.010 0.000 0.965 81 R HN 0.828 nan 8.270 nan 0.000 0.428 82 T N -1.845 112.726 114.554 0.030 0.000 2.954 82 T HA -0.022 4.325 4.350 -0.005 0.000 0.252 82 T C 1.054 175.767 174.700 0.021 0.000 0.983 82 T CA 0.194 62.309 62.100 0.025 0.000 0.941 82 T CB 0.102 68.989 68.868 0.032 0.000 1.141 82 T HN 0.764 nan 8.240 nan 0.000 0.500 83 D N 2.311 122.729 120.400 0.030 0.000 2.234 83 D HA 0.313 4.950 4.640 -0.005 0.000 0.205 83 D C 0.785 177.092 176.300 0.011 0.000 0.962 83 D CA 0.548 54.564 54.000 0.026 0.000 0.855 83 D CB 0.182 41.009 40.800 0.045 0.000 0.951 83 D HN 0.650 nan 8.370 nan 0.000 0.500 84 A N -0.528 122.292 122.820 -0.000 0.000 2.567 84 A HA 0.367 4.684 4.320 -0.005 0.000 0.291 84 A C -0.716 176.845 177.584 -0.038 0.000 1.048 84 A CA -0.393 51.632 52.037 -0.020 0.000 0.661 84 A CB 0.877 19.859 19.000 -0.029 0.000 1.288 84 A HN -0.046 nan 8.150 nan 0.000 0.424 85 E N -0.231 119.943 120.200 -0.043 0.000 2.586 85 E HA -0.238 4.108 4.350 -0.005 0.000 0.259 85 E C 1.123 177.690 176.600 -0.056 0.000 1.107 85 E CA 1.473 57.839 56.400 -0.056 0.000 0.754 85 E CB -2.496 27.151 29.700 -0.088 0.000 1.335 85 E HN 1.343 nan 8.360 nan 0.000 0.411 86 T N -1.985 112.548 114.554 -0.035 0.000 2.915 86 T HA -0.227 4.120 4.350 -0.005 0.000 0.269 86 T C 1.706 176.391 174.700 -0.026 0.000 1.071 86 T CA 1.373 63.455 62.100 -0.030 0.000 1.132 86 T CB -0.035 68.826 68.868 -0.012 0.000 0.878 86 T HN 0.293 nan 8.240 nan 0.000 0.479 87 Q N 1.844 121.633 119.800 -0.017 0.000 2.364 87 Q HA -0.093 4.244 4.340 -0.005 0.000 0.209 87 Q C 2.052 178.048 176.000 -0.007 0.000 0.977 87 Q CA 1.039 56.840 55.803 -0.003 0.000 0.885 87 Q CB -0.627 28.111 28.738 0.002 0.000 0.941 87 Q HN 0.577 nan 8.270 nan 0.000 0.464 88 R N -0.030 120.447 120.500 -0.038 0.000 2.120 88 R HA -0.009 4.328 4.340 -0.005 0.000 0.234 88 R C 0.656 176.920 176.300 -0.060 0.000 1.123 88 R CA 0.610 56.677 56.100 -0.054 0.000 0.975 88 R CB -0.227 30.011 30.300 -0.104 0.000 0.866 88 R HN 0.149 nan 8.270 nan 0.000 0.446 89 L N 1.865 123.038 121.223 -0.084 0.000 2.384 89 L HA 0.094 4.430 4.340 -0.005 0.000 0.258 89 L C -0.583 176.345 176.870 0.097 0.000 1.266 89 L CA 0.284 55.035 54.840 -0.148 0.000 1.162 89 L CB -0.064 41.849 42.059 -0.243 0.000 1.375 89 L HN 0.049 nan 8.230 nan 0.000 0.420 90 S N 1.289 117.124 115.700 0.226 0.000 2.570 90 S HA 0.449 4.916 4.470 -0.005 0.000 0.270 90 S C -0.156 174.626 174.600 0.304 0.000 1.149 90 S CA -0.900 57.468 58.200 0.280 0.000 0.837 90 S CB 1.141 64.417 63.200 0.126 0.000 1.124 90 S HN 0.405 nan 8.310 nan 0.000 0.465 91 N N 0.242 119.029 118.700 0.144 0.000 2.667 91 N HA -0.167 4.569 4.740 -0.005 0.000 0.263 91 N C -0.707 174.933 175.510 0.216 0.000 1.038 91 N CA 1.287 54.421 53.050 0.140 0.000 0.749 91 N CB -1.838 36.762 38.487 0.190 0.000 0.892 91 N HN 0.961 nan 8.380 nan 0.000 0.546 92 F N -1.273 118.586 119.950 -0.151 0.000 2.599 92 F HA 0.740 5.264 4.527 -0.005 0.000 0.311 92 F C -0.403 175.365 175.800 -0.053 0.000 1.076 92 F CA -1.331 56.652 58.000 -0.029 0.000 0.937 92 F CB 1.304 40.303 39.000 -0.001 0.000 1.282 92 F HN -0.158 nan 8.300 nan 0.000 0.460 93 D N 1.588 122.153 120.400 0.276 0.000 2.181 93 D HA 0.555 5.192 4.640 -0.005 0.000 0.248 93 D C -0.904 175.588 176.300 0.321 0.000 1.020 93 D CA -0.285 53.843 54.000 0.213 0.000 0.891 93 D CB 2.518 43.454 40.800 0.225 0.000 1.187 93 D HN 0.465 nan 8.370 nan 0.000 0.443 94 V N 3.005 123.077 119.914 0.265 0.000 2.378 94 V HA 0.463 4.580 4.120 -0.005 0.000 0.288 94 V C 0.064 176.282 176.094 0.207 0.000 1.016 94 V CA -0.632 61.855 62.300 0.311 0.000 0.840 94 V CB 1.052 33.117 31.823 0.403 0.000 0.994 94 V HN 0.344 nan 8.190 nan 0.000 0.431 95 I N 5.586 126.203 120.570 0.079 0.000 2.465 95 I HA 0.470 4.637 4.170 -0.005 0.000 0.291 95 I C -1.027 174.904 176.117 -0.310 0.000 1.014 95 I CA -0.776 60.434 61.300 -0.149 0.000 1.093 95 I CB 2.043 39.923 38.000 -0.201 0.000 1.267 95 I HN 0.308 nan 8.210 nan 0.000 0.431 96 L N 6.734 127.680 121.223 -0.461 0.000 2.307 96 L HA 0.472 4.809 4.340 -0.005 0.000 0.282 96 L C -0.865 175.735 176.870 -0.451 0.000 1.051 96 L CA -0.215 54.397 54.840 -0.381 0.000 0.804 96 L CB 0.549 42.368 42.059 -0.400 0.000 1.197 96 L HN 0.322 nan 8.230 nan 0.000 0.431 97 Y N 0.451 120.759 120.300 0.013 0.000 2.499 97 Y HA 0.444 4.993 4.550 -0.002 0.000 0.347 97 Y C 0.192 176.160 175.900 0.114 0.000 0.987 97 Y CA -1.328 56.810 58.100 0.063 0.000 1.044 97 Y CB 1.460 39.956 38.460 0.060 0.000 1.245 97 Y HN 0.687 nan 8.280 nan 0.000 0.461 98 D N -0.577 119.972 120.400 0.248 0.000 2.469 98 D HA 0.036 4.673 4.640 -0.005 0.000 0.278 98 D C 0.500 176.928 176.300 0.213 0.000 1.231 98 D CA -0.271 53.823 54.000 0.157 0.000 1.075 98 D CB 0.283 41.135 40.800 0.086 0.000 1.121 98 D HN 0.466 nan 8.370 nan 0.000 0.571 99 N N -1.510 117.259 118.700 0.116 0.000 2.453 99 N HA -0.063 4.673 4.740 -0.005 0.000 0.183 99 N C 0.119 175.717 175.510 0.146 0.000 1.041 99 N CA 0.623 53.745 53.050 0.119 0.000 0.900 99 N CB -0.257 38.253 38.487 0.039 0.000 0.961 99 N HN 0.405 nan 8.380 nan 0.000 0.443 100 N N -0.263 118.503 118.700 0.110 0.000 2.238 100 N HA 0.246 4.983 4.740 -0.005 0.000 0.222 100 N C -0.610 174.917 175.510 0.030 0.000 1.133 100 N CA -0.168 52.917 53.050 0.058 0.000 0.854 100 N CB 0.442 38.951 38.487 0.037 0.000 1.041 100 N HN 0.001 nan 8.380 nan 0.000 0.510 101 R N 0.428 120.967 120.500 0.065 0.000 3.641 101 R HA -0.143 4.193 4.340 -0.005 0.000 0.286 101 R C -1.053 175.311 176.300 0.107 0.000 1.153 101 R CA 0.291 56.369 56.100 -0.037 0.000 0.775 101 R CB -1.868 28.238 30.300 -0.323 0.000 1.215 101 R HN 0.383 nan 8.270 nan 0.000 0.474 102 N N 1.706 120.506 118.700 0.166 0.000 2.514 102 N HA 0.027 4.764 4.740 -0.005 0.000 0.277 102 N C 0.104 175.738 175.510 0.207 0.000 1.126 102 N CA -0.114 53.034 53.050 0.164 0.000 0.978 102 N CB 0.989 39.525 38.487 0.083 0.000 1.106 102 N HN 0.241 nan 8.380 nan 0.000 0.461 103 E N 1.390 121.663 120.200 0.122 0.000 2.351 103 E HA 0.059 4.406 4.350 -0.005 0.000 0.266 103 E C 0.727 177.268 176.600 -0.098 0.000 1.031 103 E CA -0.305 56.000 56.400 -0.158 0.000 0.911 103 E CB 0.556 30.156 29.700 -0.167 0.000 0.986 103 E HN 0.466 nan 8.360 nan 0.000 0.446 104 V N 1.357 121.189 119.914 -0.137 0.000 3.635 104 V HA 0.606 4.723 4.120 -0.005 0.000 0.266 104 V C 0.302 176.369 176.094 -0.045 0.000 1.316 104 V CA 0.462 62.726 62.300 -0.061 0.000 1.060 104 V CB 0.089 31.893 31.823 -0.031 0.000 0.820 104 V HN 0.595 nan 8.190 nan 0.000 0.447 105 A N 0.075 122.843 122.820 -0.086 0.000 2.608 105 A HA 0.796 5.113 4.320 -0.005 0.000 0.292 105 A C -1.092 176.512 177.584 0.032 0.000 1.066 105 A CA -0.558 51.500 52.037 0.036 0.000 0.676 105 A CB 1.855 20.961 19.000 0.175 0.000 1.277 105 A HN 0.333 nan 8.150 nan 0.000 0.413 106 K N 0.814 121.315 120.400 0.168 0.000 2.543 106 K HA 0.575 4.892 4.320 -0.005 0.000 0.255 106 K C -1.698 175.030 176.600 0.213 0.000 0.934 106 K CA -0.459 55.929 56.287 0.167 0.000 0.810 106 K CB 1.649 34.183 32.500 0.056 0.000 1.315 106 K HN 0.672 nan 8.250 nan 0.000 0.433 107 K N 1.964 122.507 120.400 0.237 0.000 2.371 107 K HA 0.255 4.572 4.320 -0.005 0.000 0.251 107 K C -1.471 175.165 176.600 0.060 0.000 0.934 107 K CA -1.037 55.298 56.287 0.080 0.000 0.798 107 K CB 1.711 34.172 32.500 -0.066 0.000 1.204 107 K HN 0.516 nan 8.250 nan 0.000 0.427 108 H N 0.871 119.890 119.070 -0.086 0.000 2.458 108 H HA 0.425 4.978 4.556 -0.006 0.000 0.330 108 H C -1.276 173.891 175.328 -0.268 0.000 1.111 108 H CA -0.503 55.453 56.048 -0.154 0.000 1.245 108 H CB 0.983 30.685 29.762 -0.100 0.000 1.456 108 H HN 0.161 nan 8.280 nan 0.000 0.488 109 V N 5.916 125.188 119.914 -1.071 0.000 2.409 109 V HA 0.110 4.227 4.120 -0.005 0.000 0.291 109 V C 0.211 175.718 176.094 -0.977 0.000 1.020 109 V CA -0.762 60.958 62.300 -0.967 0.000 0.848 109 V CB 1.477 32.550 31.823 -1.250 0.000 0.990 109 V HN 0.875 nan 8.190 nan 0.000 0.430 110 N N 3.122 121.564 118.700 -0.430 0.000 2.173 110 N HA 0.003 4.740 4.740 -0.005 0.000 0.184 110 N C 0.497 175.964 175.510 -0.072 0.000 1.025 110 N CA 1.070 54.024 53.050 -0.160 0.000 0.852 110 N CB 0.051 38.533 38.487 -0.007 0.000 0.998 110 N HN 0.921 nan 8.380 nan 0.000 0.427 111 N N -1.607 117.059 118.700 -0.056 0.000 3.261 111 N HA 0.247 4.984 4.740 -0.005 0.000 0.248 111 N C -1.861 173.663 175.510 0.024 0.000 1.498 111 N CA -0.662 52.406 53.050 0.029 0.000 0.884 111 N CB 1.094 39.603 38.487 0.036 0.000 1.428 111 N HN -0.221 nan 8.380 nan 0.000 0.517 112 L N 1.235 122.490 121.223 0.052 0.000 2.322 112 L HA 0.380 4.717 4.340 -0.005 0.000 0.281 112 L C 1.408 178.287 176.870 0.016 0.000 1.014 112 L CA -0.216 54.645 54.840 0.035 0.000 0.815 112 L CB 1.711 43.800 42.059 0.050 0.000 1.247 112 L HN 0.890 nan 8.230 nan 0.000 0.421 113 S N 0.102 115.804 115.700 0.004 0.000 2.458 113 S HA 0.225 4.692 4.470 -0.005 0.000 0.223 113 S C 0.838 175.439 174.600 0.003 0.000 1.019 113 S CA 0.274 58.475 58.200 0.002 0.000 0.937 113 S CB -0.017 63.181 63.200 -0.003 0.000 0.788 113 S HN 0.655 nan 8.310 nan 0.000 0.511 114 G N 0.627 109.427 108.800 -0.000 0.000 2.828 114 G HA2 0.481 4.438 3.960 -0.005 0.000 0.244 114 G HA3 0.481 4.438 3.960 -0.005 0.000 0.244 114 G C 0.033 174.936 174.900 0.005 0.000 1.365 114 G CA -0.569 44.532 45.100 0.002 0.000 1.041 114 G HN 0.256 nan 8.290 nan 0.000 0.560 115 E N -0.901 119.307 120.200 0.012 0.000 2.435 115 E HA 0.092 4.439 4.350 -0.005 0.000 0.195 115 E C 0.763 177.363 176.600 0.000 0.000 1.029 115 E CA 0.708 57.124 56.400 0.028 0.000 0.865 115 E CB 0.234 29.973 29.700 0.066 0.000 0.833 115 E HN 0.354 nan 8.360 nan 0.000 0.510 116 S N -0.920 114.740 115.700 -0.067 0.000 2.638 116 S HA 0.571 5.038 4.470 -0.005 0.000 0.274 116 S C -0.982 173.538 174.600 -0.133 0.000 1.157 116 S CA -0.978 57.103 58.200 -0.198 0.000 0.826 116 S CB 2.429 65.306 63.200 -0.538 0.000 1.139 116 S HN -0.057 nan 8.310 nan 0.000 0.474 117 V N 0.731 120.566 119.914 -0.132 0.000 2.789 117 V HA 0.804 4.921 4.120 -0.005 0.000 0.311 117 V C -1.091 174.961 176.094 -0.071 0.000 1.073 117 V CA -0.270 61.993 62.300 -0.061 0.000 0.921 117 V CB 2.241 34.079 31.823 0.024 0.000 1.009 117 V HN 1.098 nan 8.190 nan 0.000 0.426 118 S N 6.730 122.399 115.700 -0.051 0.000 2.473 118 S HA 0.769 5.235 4.470 -0.005 0.000 0.307 118 S C -0.860 173.728 174.600 -0.021 0.000 1.094 118 S CA -0.469 57.719 58.200 -0.020 0.000 1.070 118 S CB 1.234 64.417 63.200 -0.028 0.000 1.019 118 S HN 0.618 nan 8.310 nan 0.000 0.480 119 L N 2.383 123.612 121.223 0.010 0.000 2.381 119 L HA 0.590 4.927 4.340 -0.005 0.000 0.268 119 L C -0.882 175.939 176.870 -0.082 0.000 0.997 119 L CA -0.818 53.966 54.840 -0.094 0.000 0.818 119 L CB 1.826 43.825 42.059 -0.100 0.000 1.310 119 L HN 0.468 nan 8.230 nan 0.000 0.416 120 D N 1.314 121.587 120.400 -0.211 0.000 2.440 120 D HA 0.288 4.925 4.640 -0.005 0.000 0.239 120 D C -0.140 176.028 176.300 -0.220 0.000 1.084 120 D CA -0.289 53.650 54.000 -0.103 0.000 0.843 120 D CB 1.106 41.872 40.800 -0.058 0.000 1.097 120 D HN 0.245 nan 8.370 nan 0.000 0.531 121 F N 2.510 122.488 119.950 0.048 0.000 2.765 121 F HA 0.167 4.691 4.527 -0.005 0.000 0.302 121 F C 1.230 177.049 175.800 0.032 0.000 1.111 121 F CA -0.259 57.763 58.000 0.036 0.000 1.359 121 F CB 0.184 39.209 39.000 0.041 0.000 1.097 121 F HN 0.243 nan 8.300 nan 0.000 0.577 122 K N 1.096 121.582 120.400 0.143 0.000 3.096 122 K HA -0.290 4.027 4.320 -0.005 0.000 0.266 122 K C 0.136 176.797 176.600 0.101 0.000 1.043 122 K CA 1.028 57.370 56.287 0.092 0.000 0.758 122 K CB -2.128 30.405 32.500 0.055 0.000 1.260 122 K HN 0.656 nan 8.250 nan 0.000 0.481 123 E N -2.190 118.084 120.200 0.123 0.000 3.181 123 E HA -0.226 4.121 4.350 -0.005 0.000 0.293 123 E C -0.054 176.595 176.600 0.082 0.000 0.936 123 E CA 1.090 57.547 56.400 0.096 0.000 0.975 123 E CB -0.574 29.169 29.700 0.071 0.000 1.496 123 E HN 0.371 nan 8.360 nan 0.000 0.429 124 K N 1.407 121.868 120.400 0.102 0.000 2.489 124 K HA 0.131 4.448 4.320 -0.005 0.000 0.278 124 K C 0.420 177.040 176.600 0.034 0.000 1.000 124 K CA 0.964 57.295 56.287 0.073 0.000 1.012 124 K CB 0.613 33.172 32.500 0.098 0.000 0.903 124 K HN 0.221 nan 8.250 nan 0.000 0.485 125 G N 2.284 111.096 108.800 0.020 0.000 2.354 125 G HA2 0.518 4.475 3.960 -0.005 0.000 0.266 125 G HA3 0.518 4.475 3.960 -0.005 0.000 0.266 125 G C -0.922 173.972 174.900 -0.011 0.000 1.242 125 G CA 0.172 45.275 45.100 0.005 0.000 0.923 125 G HN 0.746 nan 8.290 nan 0.000 0.476 126 A N 2.529 125.333 122.820 -0.027 0.000 2.604 126 A HA 0.721 5.038 4.320 -0.005 0.000 0.295 126 A C 0.554 178.095 177.584 -0.072 0.000 1.067 126 A CA -0.634 51.383 52.037 -0.034 0.000 0.683 126 A CB 1.355 20.316 19.000 -0.065 0.000 1.281 126 A HN 0.740 nan 8.150 nan 0.000 0.407 127 R N -0.498 119.939 120.500 -0.104 0.000 2.195 127 R HA 0.286 4.623 4.340 -0.005 0.000 0.197 127 R C -0.832 175.208 176.300 -0.434 0.000 0.990 127 R CA 0.716 56.619 56.100 -0.329 0.000 1.048 127 R CB 0.187 30.167 30.300 -0.533 0.000 0.997 127 R HN 0.693 nan 8.270 nan 0.000 0.502 128 Y N 0.166 120.473 120.300 0.012 0.000 2.446 128 Y HA 0.498 5.045 4.550 -0.004 0.000 0.345 128 Y C -0.398 175.532 175.900 0.049 0.000 0.984 128 Y CA -1.031 57.079 58.100 0.018 0.000 1.058 128 Y CB 1.909 40.384 38.460 0.024 0.000 1.220 128 Y HN -0.129 nan 8.280 nan 0.000 0.455 129 I N 3.238 123.916 120.570 0.179 0.000 2.418 129 I HA 0.372 4.539 4.170 -0.005 0.000 0.287 129 I C -0.700 175.548 176.117 0.218 0.000 1.008 129 I CA -0.824 60.561 61.300 0.143 0.000 1.104 129 I CB 1.833 39.893 38.000 0.101 0.000 1.264 129 I HN 0.486 nan 8.210 nan 0.000 0.438 130 K N 5.811 126.372 120.400 0.267 0.000 2.270 130 K HA 0.669 4.986 4.320 -0.005 0.000 0.255 130 K C -1.465 175.364 176.600 0.383 0.000 0.936 130 K CA -0.568 55.913 56.287 0.323 0.000 0.809 130 K CB 2.113 34.800 32.500 0.311 0.000 1.131 130 K HN 0.370 nan 8.250 nan 0.000 0.427 131 V N 4.653 124.865 119.914 0.497 0.000 2.347 131 V HA 0.331 4.448 4.120 -0.005 0.000 0.280 131 V C -0.502 175.834 176.094 0.403 0.000 1.021 131 V CA -0.627 61.926 62.300 0.421 0.000 0.847 131 V CB 1.155 33.164 31.823 0.311 0.000 0.990 131 V HN 0.709 nan 8.190 nan 0.000 0.444 132 K N 5.557 126.180 120.400 0.372 0.000 2.502 132 K HA 0.574 4.891 4.320 -0.005 0.000 0.254 132 K C -0.924 175.865 176.600 0.315 0.000 0.947 132 K CA -0.669 55.830 56.287 0.354 0.000 0.834 132 K CB 1.353 34.035 32.500 0.303 0.000 1.112 132 K HN 0.592 nan 8.250 nan 0.000 0.427 133 L N 5.533 126.904 121.223 0.248 0.000 2.426 133 L HA 0.128 4.465 4.340 -0.005 0.000 0.271 133 L C 1.036 178.034 176.870 0.214 0.000 1.169 133 L CA -0.171 54.799 54.840 0.215 0.000 0.836 133 L CB 0.639 42.772 42.059 0.123 0.000 1.112 133 L HN 0.703 nan 8.230 nan 0.000 0.465 134 L N 1.259 122.610 121.223 0.214 0.000 2.607 134 L HA 0.126 4.462 4.340 -0.005 0.000 0.228 134 L C 0.334 177.284 176.870 0.133 0.000 1.123 134 L CA 0.245 55.192 54.840 0.177 0.000 0.890 134 L CB 0.090 42.269 42.059 0.201 0.000 1.103 134 L HN 0.625 nan 8.230 nan 0.000 0.468 135 T N 0.843 115.470 114.554 0.121 0.000 2.749 135 T HA 0.213 4.560 4.350 -0.005 0.000 0.287 135 T C 0.473 175.218 174.700 0.076 0.000 0.970 135 T CA -0.389 61.764 62.100 0.088 0.000 0.980 135 T CB 1.330 70.245 68.868 0.078 0.000 0.924 135 T HN 0.217 nan 8.240 nan 0.000 0.456 136 S N 2.498 118.238 115.700 0.067 0.000 2.558 136 S HA 0.367 4.834 4.470 -0.005 0.000 0.288 136 S C 1.499 176.126 174.600 0.045 0.000 1.318 136 S CA 0.069 58.304 58.200 0.058 0.000 1.056 136 S CB 0.047 63.276 63.200 0.049 0.000 0.853 136 S HN 1.513 nan 8.310 nan 0.000 0.505 137 G N 0.933 109.757 108.800 0.040 0.000 2.179 137 G HA2 -0.194 3.762 3.960 -0.005 0.000 0.257 137 G HA3 -0.194 3.762 3.960 -0.005 0.000 0.257 137 G C -0.077 174.837 174.900 0.024 0.000 1.010 137 G CA 0.079 45.197 45.100 0.030 0.000 0.736 137 G HN 1.323 nan 8.290 nan 0.000 0.513 138 V N 1.026 120.952 119.914 0.021 0.000 2.384 138 V HA 0.466 4.583 4.120 -0.005 0.000 0.287 138 V C -1.779 174.302 176.094 -0.022 0.000 1.020 138 V CA -1.914 60.387 62.300 0.002 0.000 0.850 138 V CB 2.000 33.826 31.823 0.005 0.000 0.987 138 V HN 0.078 nan 8.190 nan 0.000 0.436 139 P HA 0.139 nan 4.420 nan 0.000 0.268 139 P C -0.754 176.439 177.300 -0.178 0.000 1.205 139 P CA -0.238 62.798 63.100 -0.106 0.000 0.771 139 P CB 0.565 32.177 31.700 -0.146 0.000 0.858 140 L N 3.155 124.279 121.223 -0.164 0.000 2.272 140 L HA 0.483 4.820 4.340 -0.005 0.000 0.289 140 L C -0.540 176.194 176.870 -0.228 0.000 1.032 140 L CA 0.366 55.103 54.840 -0.171 0.000 0.810 140 L CB 0.678 42.687 42.059 -0.083 0.000 1.205 140 L HN 0.186 nan 8.230 nan 0.000 0.422 141 S N 5.993 121.537 115.700 -0.260 0.000 2.561 141 S HA 0.732 5.199 4.470 -0.005 0.000 0.303 141 S C -0.892 173.594 174.600 -0.189 0.000 1.110 141 S CA -0.497 57.577 58.200 -0.212 0.000 1.034 141 S CB 1.210 64.254 63.200 -0.261 0.000 1.010 141 S HN 0.536 nan 8.310 nan 0.000 0.482 142 L N 2.356 123.464 121.223 -0.192 0.000 2.381 142 L HA 0.560 4.897 4.340 -0.005 0.000 0.274 142 L C 1.028 177.806 176.870 -0.153 0.000 0.988 142 L CA -0.737 53.954 54.840 -0.248 0.000 0.824 142 L CB 1.733 43.486 42.059 -0.511 0.000 1.263 142 L HN 0.799 nan 8.230 nan 0.000 0.410 143 A N 2.422 125.198 122.820 -0.073 0.000 1.929 143 A HA 0.053 4.370 4.320 -0.005 0.000 0.216 143 A C 0.567 178.111 177.584 -0.067 0.000 1.176 143 A CA 1.346 53.362 52.037 -0.034 0.000 0.628 143 A CB 0.064 19.075 19.000 0.018 0.000 0.816 143 A HN 0.732 nan 8.150 nan 0.000 0.444 144 E N -2.800 117.368 120.200 -0.054 0.000 2.401 144 E HA 0.490 4.836 4.350 -0.005 0.000 0.283 144 E C -2.033 174.588 176.600 0.035 0.000 1.053 144 E CA -0.297 56.075 56.400 -0.047 0.000 0.842 144 E CB 1.665 31.286 29.700 -0.131 0.000 1.222 144 E HN 0.039 nan 8.360 nan 0.000 0.429 145 V N 3.282 123.185 119.914 -0.017 0.000 2.482 145 V HA 0.474 4.591 4.120 -0.005 0.000 0.295 145 V C -0.662 175.512 176.094 0.134 0.000 1.026 145 V CA -0.690 61.639 62.300 0.049 0.000 0.856 145 V CB 1.692 33.445 31.823 -0.116 0.000 1.001 145 V HN 0.603 nan 8.190 nan 0.000 0.424 146 E N 3.183 123.493 120.200 0.182 0.000 2.191 146 E HA 0.739 5.086 4.350 -0.005 0.000 0.274 146 E C -1.354 175.168 176.600 -0.130 0.000 0.948 146 E CA -0.679 55.729 56.400 0.013 0.000 0.802 146 E CB 2.791 32.601 29.700 0.184 0.000 1.137 146 E HN 0.429 nan 8.360 nan 0.000 0.397 147 V N 3.807 123.453 119.914 -0.447 0.000 2.577 147 V HA 0.444 4.561 4.120 -0.005 0.000 0.303 147 V C -1.076 174.652 176.094 -0.611 0.000 1.042 147 V CA -0.770 61.346 62.300 -0.306 0.000 0.872 147 V CB 0.761 32.537 31.823 -0.079 0.000 0.998 147 V HN 0.525 nan 8.190 nan 0.000 0.423 148 F N 2.598 122.614 119.950 0.110 0.000 2.556 148 F HA 0.600 5.125 4.527 -0.004 0.000 0.327 148 F C 1.318 177.170 175.800 0.087 0.000 1.059 148 F CA -0.987 57.069 58.000 0.094 0.000 0.953 148 F CB 1.916 40.975 39.000 0.098 0.000 1.227 148 F HN 0.282 nan 8.300 nan 0.000 0.478 149 R N 0.160 120.808 120.500 0.247 0.000 2.240 149 R HA 0.029 4.365 4.340 -0.005 0.000 0.203 149 R C -0.151 176.239 176.300 0.150 0.000 1.011 149 R CA 0.649 56.843 56.100 0.157 0.000 1.007 149 R CB -0.027 30.343 30.300 0.117 0.000 0.911 149 R HN 0.828 nan 8.270 nan 0.000 0.468 150 E N -1.074 119.230 120.200 0.174 0.000 2.450 150 E HA 0.730 5.077 4.350 -0.005 0.000 0.272 150 E C -0.772 175.901 176.600 0.122 0.000 0.967 150 E CA -0.885 55.591 56.400 0.126 0.000 0.818 150 E CB 1.509 31.262 29.700 0.088 0.000 1.401 150 E HN -0.023 nan 8.360 nan 0.000 0.450 151 S N 0.000 115.746 115.700 0.076 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