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 1bcf_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.056 176.300 -0.407 0.000 1.140 1 M CA 0.000 55.007 55.300 -0.488 0.000 0.988 1 M CB 0.000 32.254 32.600 -0.578 0.000 1.302 2 K N 3.096 123.368 120.400 -0.214 0.000 2.401 2 K HA 0.607 4.925 4.320 -0.003 0.000 0.278 2 K C -0.060 176.474 176.600 -0.110 0.000 1.018 2 K CA 0.395 56.595 56.287 -0.145 0.000 0.981 2 K CB 0.837 33.286 32.500 -0.086 0.000 0.933 2 K HN 0.696 nan 8.250 nan 0.000 0.477 3 G N 3.459 112.212 108.800 -0.078 0.000 2.919 3 G HA2 0.202 4.160 3.960 -0.003 0.000 0.303 3 G HA3 0.202 4.160 3.960 -0.003 0.000 0.303 3 G C -1.436 173.470 174.900 0.010 0.000 1.611 3 G CA -0.452 44.629 45.100 -0.033 0.000 0.876 3 G HN 0.891 nan 8.290 nan 0.000 0.481 4 D N 1.133 121.544 120.400 0.019 0.000 5.148 4 D HA -0.166 4.473 4.640 -0.003 0.000 0.234 4 D C 1.308 177.645 176.300 0.062 0.000 1.348 4 D CA 1.180 55.214 54.000 0.055 0.000 1.228 4 D CB 0.010 40.862 40.800 0.086 0.000 0.664 4 D HN 0.375 nan 8.370 nan 0.000 0.328 5 T N 3.713 118.290 114.554 0.039 0.000 2.684 5 T HA -0.197 4.152 4.350 -0.003 0.000 0.267 5 T C 1.902 176.600 174.700 -0.004 0.000 1.036 5 T CA 1.085 63.190 62.100 0.008 0.000 1.148 5 T CB 0.064 68.925 68.868 -0.011 0.000 0.863 5 T HN 0.317 nan 8.240 nan 0.000 0.436 6 K N 0.822 121.227 120.400 0.008 0.000 2.063 6 K HA -0.056 4.263 4.320 -0.003 0.000 0.208 6 K C 2.321 178.933 176.600 0.020 0.000 1.048 6 K CA 0.873 57.100 56.287 -0.100 0.000 0.928 6 K CB -0.803 31.604 32.500 -0.155 0.000 0.713 6 K HN 0.265 nan 8.250 nan 0.000 0.442 7 V N 1.514 121.563 119.914 0.225 0.000 2.358 7 V HA -0.221 3.897 4.120 -0.003 0.000 0.246 7 V C 2.298 178.487 176.094 0.159 0.000 1.047 7 V CA 1.520 63.989 62.300 0.281 0.000 1.035 7 V CB -0.343 31.621 31.823 0.234 0.000 0.658 7 V HN 0.232 nan 8.190 nan 0.000 0.452 8 I N 0.566 121.186 120.570 0.083 0.000 2.614 8 I HA -0.184 3.985 4.170 -0.003 0.000 0.258 8 I C 2.113 178.229 176.117 -0.001 0.000 1.189 8 I CA 1.243 62.570 61.300 0.045 0.000 1.462 8 I CB -0.508 37.506 38.000 0.024 0.000 1.092 8 I HN 0.361 nan 8.210 nan 0.000 0.442 9 N N 0.114 118.781 118.700 -0.054 0.000 2.207 9 N HA -0.136 4.602 4.740 -0.003 0.000 0.182 9 N C 1.742 177.166 175.510 -0.143 0.000 1.020 9 N CA 1.110 54.076 53.050 -0.140 0.000 0.858 9 N CB -0.314 38.022 38.487 -0.252 0.000 0.991 9 N HN 0.206 nan 8.380 nan 0.000 0.427 10 Y N 0.622 120.868 120.300 -0.090 0.000 2.181 10 Y HA -0.066 4.483 4.550 -0.003 0.000 0.288 10 Y C 1.889 177.713 175.900 -0.128 0.000 1.146 10 Y CA 0.691 58.733 58.100 -0.097 0.000 1.164 10 Y CB -0.476 37.947 38.460 -0.061 0.000 0.982 10 Y HN 0.020 nan 8.280 nan 0.000 0.515 11 L N 0.228 121.491 121.223 0.067 0.000 2.042 11 L HA -0.245 4.094 4.340 -0.003 0.000 0.210 11 L C 2.068 178.811 176.870 -0.212 0.000 1.076 11 L CA 1.611 56.407 54.840 -0.074 0.000 0.749 11 L CB -1.246 40.854 42.059 0.068 0.000 0.893 11 L HN 0.252 nan 8.230 nan 0.000 0.432 12 N N -0.367 118.270 118.700 -0.104 0.000 2.244 12 N HA -0.190 4.548 4.740 -0.003 0.000 0.183 12 N C 1.864 177.299 175.510 -0.126 0.000 1.016 12 N CA 0.963 53.952 53.050 -0.102 0.000 0.866 12 N CB 0.033 38.483 38.487 -0.063 0.000 0.980 12 N HN 0.438 nan 8.380 nan 0.000 0.430 13 K N 0.366 120.695 120.400 -0.117 0.000 2.062 13 K HA -0.071 4.247 4.320 -0.003 0.000 0.205 13 K C 1.689 178.214 176.600 -0.124 0.000 1.051 13 K CA 0.696 56.926 56.287 -0.095 0.000 0.941 13 K CB -0.037 32.428 32.500 -0.059 0.000 0.719 13 K HN -0.083 nan 8.250 nan 0.000 0.440 14 L N 1.516 122.611 121.223 -0.214 0.000 2.046 14 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 14 L C 2.344 178.977 176.870 -0.396 0.000 1.077 14 L CA 1.142 55.784 54.840 -0.331 0.000 0.747 14 L CB -1.013 40.712 42.059 -0.557 0.000 0.896 14 L HN 0.300 nan 8.230 nan 0.000 0.432 15 L N -0.301 120.635 121.223 -0.479 0.000 2.046 15 L HA -0.066 4.272 4.340 -0.003 0.000 0.208 15 L C 2.327 179.166 176.870 -0.052 0.000 1.077 15 L CA 2.112 56.835 54.840 -0.195 0.000 0.747 15 L CB -1.313 40.684 42.059 -0.103 0.000 0.896 15 L HN 0.245 nan 8.230 nan 0.000 0.432 16 G N -0.829 107.928 108.800 -0.072 0.000 2.418 16 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.217 16 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.217 16 G C 1.415 176.306 174.900 -0.016 0.000 1.158 16 G CA 1.006 46.085 45.100 -0.035 0.000 0.771 16 G HN 0.603 nan 8.290 nan 0.000 0.545 17 N N 0.227 118.914 118.700 -0.023 0.000 2.104 17 N HA -0.117 4.622 4.740 -0.003 0.000 0.190 17 N C 2.095 177.633 175.510 0.046 0.000 1.024 17 N CA 1.071 54.125 53.050 0.006 0.000 0.853 17 N CB -0.044 38.449 38.487 0.009 0.000 1.008 17 N HN 0.204 nan 8.380 nan 0.000 0.424 18 E N 1.210 121.459 120.200 0.082 0.000 2.051 18 E HA -0.126 4.222 4.350 -0.003 0.000 0.192 18 E C 2.236 178.895 176.600 0.099 0.000 0.991 18 E CA 0.672 57.161 56.400 0.148 0.000 0.799 18 E CB -0.384 29.457 29.700 0.236 0.000 0.748 18 E HN 0.435 nan 8.360 nan 0.000 0.449 19 L N 0.640 121.900 121.223 0.062 0.000 2.042 19 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 19 L C 2.690 179.569 176.870 0.015 0.000 1.076 19 L CA 1.139 56.000 54.840 0.034 0.000 0.749 19 L CB -0.674 41.395 42.059 0.017 0.000 0.893 19 L HN 0.064 nan 8.230 nan 0.000 0.432 20 V N -0.212 119.704 119.914 0.003 0.000 2.427 20 V HA -0.192 3.926 4.120 -0.003 0.000 0.248 20 V C 2.550 178.619 176.094 -0.043 0.000 1.051 20 V CA 1.754 64.040 62.300 -0.023 0.000 1.048 20 V CB -0.144 31.660 31.823 -0.031 0.000 0.666 20 V HN 0.367 nan 8.190 nan 0.000 0.456 21 A N 1.165 123.973 122.820 -0.020 0.000 1.930 21 A HA -0.101 4.217 4.320 -0.003 0.000 0.217 21 A C 2.289 179.911 177.584 0.063 0.000 1.175 21 A CA 1.888 53.896 52.037 -0.049 0.000 0.627 21 A CB -0.677 18.352 19.000 0.047 0.000 0.815 21 A HN 0.727 nan 8.150 nan 0.000 0.443 22 I N -0.612 120.020 120.570 0.103 0.000 2.226 22 I HA -0.212 3.957 4.170 -0.003 0.000 0.245 22 I C 1.534 177.722 176.117 0.119 0.000 1.100 22 I CA 2.489 63.867 61.300 0.129 0.000 1.374 22 I CB -1.253 36.781 38.000 0.056 0.000 1.057 22 I HN 0.160 nan 8.210 nan 0.000 0.413 23 N N 1.353 120.078 118.700 0.041 0.000 2.106 23 N HA -0.225 4.514 4.740 -0.003 0.000 0.188 23 N C 1.936 177.449 175.510 0.006 0.000 1.029 23 N CA 1.722 54.787 53.050 0.025 0.000 0.848 23 N CB -0.483 37.994 38.487 -0.016 0.000 1.007 23 N HN 0.590 nan 8.380 nan 0.000 0.423 24 Q N -0.994 118.747 119.800 -0.099 0.000 2.079 24 Q HA -0.116 4.223 4.340 -0.003 0.000 0.200 24 Q C 1.319 177.126 176.000 -0.321 0.000 0.974 24 Q CA 1.113 56.740 55.803 -0.293 0.000 0.840 24 Q CB -0.057 28.453 28.738 -0.379 0.000 0.898 24 Q HN 0.365 nan 8.270 nan 0.000 0.430 25 Y N -0.846 119.377 120.300 -0.128 0.000 2.293 25 Y HA -0.162 4.386 4.550 -0.003 0.000 0.291 25 Y C 1.783 177.700 175.900 0.029 0.000 1.137 25 Y CA 0.856 58.936 58.100 -0.033 0.000 1.202 25 Y CB -0.352 38.097 38.460 -0.018 0.000 0.990 25 Y HN 0.206 nan 8.280 nan 0.000 0.537 26 F N -0.966 119.048 119.950 0.107 0.000 2.206 26 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 26 F C 2.151 177.980 175.800 0.048 0.000 1.090 26 F CA 0.771 58.818 58.000 0.077 0.000 1.323 26 F CB -0.308 38.718 39.000 0.042 0.000 1.028 26 F HN 0.026 nan 8.300 nan 0.000 0.492 27 L N -0.196 121.120 121.223 0.155 0.000 2.056 27 L HA -0.186 4.153 4.340 -0.003 0.000 0.207 27 L C 2.342 179.194 176.870 -0.030 0.000 1.078 27 L CA 1.956 56.827 54.840 0.051 0.000 0.749 27 L CB -1.272 40.799 42.059 0.020 0.000 0.901 27 L HN 0.063 nan 8.230 nan 0.000 0.433 28 H N -0.072 118.913 119.070 -0.142 0.000 2.319 28 H HA -0.054 4.500 4.556 -0.002 0.000 0.299 28 H C 2.215 177.293 175.328 -0.416 0.000 1.092 28 H CA 1.320 57.156 56.048 -0.354 0.000 1.302 28 H CB -0.823 28.867 29.762 -0.121 0.000 1.373 28 H HN 0.466 nan 8.280 nan 0.000 0.497 29 A N 1.397 124.234 122.820 0.028 0.000 1.873 29 A HA -0.227 4.091 4.320 -0.003 0.000 0.218 29 A C 2.424 179.952 177.584 -0.094 0.000 1.193 29 A CA 1.902 53.969 52.037 0.051 0.000 0.629 29 A CB -0.244 18.703 19.000 -0.088 0.000 0.826 29 A HN 0.212 nan 8.150 nan 0.000 0.447 30 R N -0.943 119.424 120.500 -0.222 0.000 2.189 30 R HA 0.069 4.407 4.340 -0.003 0.000 0.223 30 R C 2.061 178.183 176.300 -0.297 0.000 1.092 30 R CA 1.185 57.154 56.100 -0.218 0.000 0.989 30 R CB -0.757 29.440 30.300 -0.171 0.000 0.876 30 R HN 0.677 nan 8.270 nan 0.000 0.457 31 M N -0.618 118.706 119.600 -0.461 0.000 2.123 31 M HA -0.080 4.398 4.480 -0.003 0.000 0.263 31 M C 1.639 177.311 176.300 -1.047 0.000 1.069 31 M CA 1.505 56.292 55.300 -0.855 0.000 1.133 31 M CB -0.278 31.735 32.600 -0.978 0.000 1.356 31 M HN -0.070 nan 8.290 nan 0.000 0.415 32 F N 0.788 120.451 119.950 -0.479 0.000 2.075 32 F HA -0.198 4.327 4.527 -0.003 0.000 0.297 32 F C 2.496 178.244 175.800 -0.087 0.000 1.113 32 F CA 1.425 59.332 58.000 -0.156 0.000 1.218 32 F CB -1.109 37.903 39.000 0.020 0.000 0.984 32 F HN 0.091 nan 8.300 nan 0.000 0.472 33 K N 0.549 120.996 120.400 0.077 0.000 2.034 33 K HA -0.324 3.994 4.320 -0.003 0.000 0.214 33 K C 2.048 178.650 176.600 0.003 0.000 1.051 33 K CA 2.051 58.352 56.287 0.022 0.000 0.931 33 K CB -0.514 31.955 32.500 -0.053 0.000 0.715 33 K HN 0.201 nan 8.250 nan 0.000 0.446 34 N N -0.039 118.598 118.700 -0.106 0.000 2.137 34 N HA -0.202 4.537 4.740 -0.003 0.000 0.190 34 N C 1.255 176.807 175.510 0.070 0.000 1.017 34 N CA 1.751 54.743 53.050 -0.097 0.000 0.859 34 N CB -0.198 38.131 38.487 -0.263 0.000 1.002 34 N HN 0.341 nan 8.380 nan 0.000 0.428 35 W N -0.348 120.994 121.300 0.070 0.000 2.937 35 W HA 0.368 5.029 4.660 0.000 0.000 0.245 35 W C 1.529 178.086 176.519 0.062 0.000 1.306 35 W CA 0.982 58.371 57.345 0.073 0.000 1.470 35 W CB -1.045 28.483 29.460 0.112 0.000 1.132 35 W HN 0.357 nan 8.180 nan 0.000 0.675 36 G N -0.323 108.625 108.800 0.247 0.000 2.159 36 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.227 36 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.227 36 G C -0.149 174.829 174.900 0.129 0.000 0.986 36 G CA -0.399 44.791 45.100 0.149 0.000 0.651 36 G HN -0.007 nan 8.290 nan 0.000 0.523 37 L N 1.752 123.085 121.223 0.185 0.000 2.399 37 L HA 0.378 4.717 4.340 -0.003 0.000 0.257 37 L C 1.755 178.667 176.870 0.071 0.000 1.236 37 L CA 0.197 55.109 54.840 0.121 0.000 1.144 37 L CB 0.094 42.262 42.059 0.182 0.000 1.379 37 L HN 0.237 nan 8.230 nan 0.000 0.414 38 K N 0.806 121.225 120.400 0.031 0.000 2.063 38 K HA -0.180 4.139 4.320 -0.003 0.000 0.208 38 K C 1.932 178.527 176.600 -0.009 0.000 1.048 38 K CA 1.223 57.514 56.287 0.006 0.000 0.928 38 K CB 0.154 32.649 32.500 -0.008 0.000 0.713 38 K HN 0.367 nan 8.250 nan 0.000 0.442 39 R N 0.797 121.283 120.500 -0.024 0.000 2.081 39 R HA -0.135 4.204 4.340 -0.003 0.000 0.235 39 R C 2.074 178.368 176.300 -0.011 0.000 1.131 39 R CA 1.107 57.193 56.100 -0.024 0.000 0.960 39 R CB -0.075 30.201 30.300 -0.039 0.000 0.856 39 R HN 0.046 nan 8.270 nan 0.000 0.436 40 L N 1.253 122.443 121.223 -0.056 0.000 2.109 40 L HA -0.092 4.246 4.340 -0.003 0.000 0.207 40 L C 2.045 178.934 176.870 0.032 0.000 1.086 40 L CA 1.766 56.529 54.840 -0.129 0.000 0.760 40 L CB -1.063 40.607 42.059 -0.649 0.000 0.910 40 L HN 0.312 nan 8.230 nan 0.000 0.437 41 N N -0.558 118.202 118.700 0.100 0.000 2.106 41 N HA -0.198 4.541 4.740 -0.003 0.000 0.188 41 N C 1.501 177.050 175.510 0.065 0.000 1.029 41 N CA 1.534 54.668 53.050 0.140 0.000 0.848 41 N CB -0.032 38.497 38.487 0.070 0.000 1.007 41 N HN 0.185 nan 8.380 nan 0.000 0.423 42 D N -0.514 119.893 120.400 0.011 0.000 2.104 42 D HA -0.120 4.519 4.640 -0.003 0.000 0.194 42 D C 1.989 178.290 176.300 0.003 0.000 0.994 42 D CA 1.086 55.087 54.000 0.002 0.000 0.830 42 D CB -0.307 40.474 40.800 -0.031 0.000 0.959 42 D HN 0.149 nan 8.370 nan 0.000 0.452 43 V N 1.016 120.874 119.914 -0.092 0.000 2.283 43 V HA -0.156 3.963 4.120 -0.003 0.000 0.243 43 V C 2.307 178.203 176.094 -0.329 0.000 1.039 43 V CA 1.428 63.542 62.300 -0.311 0.000 1.016 43 V CB -0.407 31.023 31.823 -0.654 0.000 0.650 43 V HN 0.166 nan 8.190 nan 0.000 0.449 44 E N -0.533 119.574 120.200 -0.155 0.000 2.160 44 E HA -0.264 4.084 4.350 -0.003 0.000 0.195 44 E C 2.025 178.542 176.600 -0.138 0.000 0.991 44 E CA 1.710 58.061 56.400 -0.082 0.000 0.810 44 E CB -0.324 29.567 29.700 0.318 0.000 0.742 44 E HN 0.789 nan 8.360 nan 0.000 0.466 45 Y N 0.910 121.117 120.300 -0.154 0.000 2.145 45 Y HA -0.253 4.295 4.550 -0.003 0.000 0.286 45 Y C 2.502 178.348 175.900 -0.091 0.000 1.145 45 Y CA 2.243 60.250 58.100 -0.155 0.000 1.148 45 Y CB -0.466 37.904 38.460 -0.151 0.000 0.981 45 Y HN 0.122 nan 8.280 nan 0.000 0.507 46 H N 0.189 119.102 119.070 -0.262 0.000 2.457 46 H HA -0.059 4.495 4.556 -0.003 0.000 0.294 46 H C 1.849 176.941 175.328 -0.393 0.000 1.064 46 H CA 2.069 57.926 56.048 -0.319 0.000 1.330 46 H CB -0.126 29.532 29.762 -0.172 0.000 1.395 46 H HN 0.537 nan 8.280 nan 0.000 0.541 47 E N -0.714 119.078 120.200 -0.679 0.000 2.150 47 E HA -0.146 4.203 4.350 -0.003 0.000 0.193 47 E C 2.269 178.424 176.600 -0.741 0.000 0.985 47 E CA 0.933 56.767 56.400 -0.943 0.000 0.814 47 E CB -0.045 28.812 29.700 -1.404 0.000 0.752 47 E HN 0.348 nan 8.360 nan 0.000 0.466 48 S N 0.457 115.834 115.700 -0.538 0.000 2.368 48 S HA -0.119 4.350 4.470 -0.003 0.000 0.225 48 S C 1.914 176.392 174.600 -0.204 0.000 1.030 48 S CA 0.712 58.798 58.200 -0.189 0.000 0.999 48 S CB -0.032 63.180 63.200 0.020 0.000 0.844 48 S HN 0.147 nan 8.310 nan 0.000 0.459 49 I N 2.113 122.486 120.570 -0.329 0.000 2.315 49 I HA -0.100 4.069 4.170 -0.003 0.000 0.248 49 I C 1.979 177.950 176.117 -0.244 0.000 1.117 49 I CA 1.191 62.343 61.300 -0.246 0.000 1.404 49 I CB -1.528 36.357 38.000 -0.192 0.000 1.071 49 I HN 0.290 nan 8.210 nan 0.000 0.419 50 D N 1.016 121.183 120.400 -0.388 0.000 2.084 50 D HA -0.164 4.474 4.640 -0.003 0.000 0.194 50 D C 2.066 178.098 176.300 -0.446 0.000 0.990 50 D CA 1.075 54.817 54.000 -0.429 0.000 0.826 50 D CB -0.094 40.448 40.800 -0.430 0.000 0.971 50 D HN 0.276 nan 8.370 nan 0.000 0.453 51 E N 0.420 120.484 120.200 -0.226 0.000 2.085 51 E HA -0.148 4.201 4.350 -0.003 0.000 0.194 51 E C 2.254 178.867 176.600 0.022 0.000 0.994 51 E CA 0.545 56.952 56.400 0.011 0.000 0.801 51 E CB -0.404 29.385 29.700 0.147 0.000 0.743 51 E HN 0.405 nan 8.360 nan 0.000 0.453 52 M N 0.340 119.914 119.600 -0.043 0.000 2.149 52 M HA -0.182 4.297 4.480 -0.003 0.000 0.261 52 M C 2.089 178.378 176.300 -0.019 0.000 1.064 52 M CA 1.531 56.817 55.300 -0.025 0.000 1.102 52 M CB -0.099 32.466 32.600 -0.058 0.000 1.369 52 M HN -0.027 nan 8.290 nan 0.000 0.408 53 K N -1.350 119.006 120.400 -0.075 0.000 2.167 53 K HA -0.070 4.248 4.320 -0.003 0.000 0.203 53 K C 1.655 178.254 176.600 -0.003 0.000 1.052 53 K CA 0.935 57.186 56.287 -0.059 0.000 0.956 53 K CB -0.196 32.243 32.500 -0.102 0.000 0.735 53 K HN 0.511 nan 8.250 nan 0.000 0.451 54 H N 0.251 119.306 119.070 -0.026 0.000 2.319 54 H HA -0.118 4.437 4.556 -0.003 0.000 0.299 54 H C 2.201 177.487 175.328 -0.070 0.000 1.092 54 H CA 0.925 56.929 56.048 -0.074 0.000 1.302 54 H CB 0.072 29.850 29.762 0.027 0.000 1.373 54 H HN 0.258 nan 8.280 nan 0.000 0.497 55 A N 0.885 123.834 122.820 0.216 0.000 1.883 55 A HA -0.262 4.056 4.320 -0.003 0.000 0.217 55 A C 2.036 179.708 177.584 0.147 0.000 1.186 55 A CA 2.074 54.253 52.037 0.237 0.000 0.624 55 A CB -0.534 18.566 19.000 0.166 0.000 0.822 55 A HN 0.433 nan 8.150 nan 0.000 0.444 56 D N -0.903 119.540 120.400 0.072 0.000 2.182 56 D HA -0.148 4.490 4.640 -0.003 0.000 0.201 56 D C 2.096 178.412 176.300 0.027 0.000 0.986 56 D CA 1.207 55.234 54.000 0.045 0.000 0.847 56 D CB -0.179 40.632 40.800 0.019 0.000 0.942 56 D HN 0.423 nan 8.370 nan 0.000 0.467 57 R N -1.372 119.110 120.500 -0.029 0.000 2.073 57 R HA -0.161 4.178 4.340 -0.003 0.000 0.234 57 R C 2.216 178.473 176.300 -0.072 0.000 1.134 57 R CA 1.385 57.425 56.100 -0.100 0.000 0.952 57 R CB -0.323 29.852 30.300 -0.208 0.000 0.850 57 R HN 0.287 nan 8.270 nan 0.000 0.433 58 Y N 0.457 120.793 120.300 0.059 0.000 2.145 58 Y HA -0.153 4.395 4.550 -0.003 0.000 0.286 58 Y C 2.108 178.042 175.900 0.056 0.000 1.145 58 Y CA 1.063 59.197 58.100 0.056 0.000 1.148 58 Y CB -0.418 38.074 38.460 0.053 0.000 0.981 58 Y HN 0.028 nan 8.280 nan 0.000 0.507 59 I N -0.072 120.627 120.570 0.214 0.000 2.194 59 I HA -0.317 3.852 4.170 -0.003 0.000 0.246 59 I C 2.124 178.309 176.117 0.113 0.000 1.093 59 I CA 1.711 63.092 61.300 0.135 0.000 1.355 59 I CB -0.439 37.619 38.000 0.097 0.000 1.046 59 I HN 0.334 nan 8.210 nan 0.000 0.413 60 E N 0.282 120.542 120.200 0.099 0.000 2.107 60 E HA -0.216 4.133 4.350 -0.003 0.000 0.191 60 E C 2.223 178.902 176.600 0.132 0.000 0.982 60 E CA 0.676 57.130 56.400 0.090 0.000 0.809 60 E CB -0.079 29.650 29.700 0.049 0.000 0.756 60 E HN 0.244 nan 8.360 nan 0.000 0.459 61 R N 1.551 122.135 120.500 0.140 0.000 2.066 61 R HA -0.071 4.268 4.340 -0.003 0.000 0.232 61 R C 2.094 178.519 176.300 0.209 0.000 1.131 61 R CA 1.158 57.371 56.100 0.188 0.000 0.955 61 R CB -0.575 29.829 30.300 0.174 0.000 0.851 61 R HN 0.136 nan 8.270 nan 0.000 0.432 62 I N 0.095 120.767 120.570 0.169 0.000 2.208 62 I HA -0.268 3.900 4.170 -0.003 0.000 0.245 62 I C 1.686 177.862 176.117 0.099 0.000 1.097 62 I CA 0.763 62.137 61.300 0.122 0.000 1.363 62 I CB -0.304 37.755 38.000 0.098 0.000 1.051 62 I HN 0.147 nan 8.210 nan 0.000 0.413 63 L N -0.106 121.185 121.223 0.114 0.000 2.093 63 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 63 L C 2.279 179.222 176.870 0.122 0.000 1.085 63 L CA 1.749 56.647 54.840 0.097 0.000 0.755 63 L CB -1.185 40.931 42.059 0.096 0.000 0.904 63 L HN 0.193 nan 8.230 nan 0.000 0.435 64 F N -0.319 119.651 119.950 0.033 0.000 2.075 64 F HA -0.201 4.324 4.527 -0.003 0.000 0.297 64 F C 2.046 177.863 175.800 0.028 0.000 1.113 64 F CA 1.252 59.269 58.000 0.029 0.000 1.218 64 F CB -0.372 38.646 39.000 0.030 0.000 0.984 64 F HN -0.006 nan 8.300 nan 0.000 0.472 65 L N 1.122 122.272 121.223 -0.121 0.000 2.633 65 L HA -0.081 4.257 4.340 -0.003 0.000 0.235 65 L C 0.588 177.369 176.870 -0.148 0.000 1.163 65 L CA 1.027 55.752 54.840 -0.192 0.000 0.859 65 L CB -1.728 40.332 42.059 0.001 0.000 0.973 65 L HN 0.341 nan 8.230 nan 0.000 0.451 66 E N -1.406 118.730 120.200 -0.108 0.000 2.468 66 E HA -0.153 4.196 4.350 -0.003 0.000 0.264 66 E C 0.651 177.232 176.600 -0.032 0.000 1.069 66 E CA 0.309 56.668 56.400 -0.069 0.000 0.768 66 E CB -1.867 27.774 29.700 -0.097 0.000 1.332 66 E HN 0.522 nan 8.360 nan 0.000 0.398 67 G N 0.075 108.871 108.800 -0.007 0.000 2.735 67 G HA2 0.752 4.710 3.960 -0.003 0.000 0.301 67 G HA3 0.752 4.710 3.960 -0.003 0.000 0.301 67 G C -0.952 173.953 174.900 0.009 0.000 1.279 67 G CA -0.854 44.246 45.100 0.000 0.000 1.019 67 G HN 0.053 nan 8.290 nan 0.000 0.497 68 L N 1.017 122.243 121.223 0.005 0.000 2.319 68 L HA 0.428 4.766 4.340 -0.003 0.000 0.281 68 L C -2.246 174.630 176.870 0.011 0.000 1.005 68 L CA -1.747 53.098 54.840 0.009 0.000 0.828 68 L CB 2.508 44.568 42.059 0.001 0.000 1.227 68 L HN 0.245 nan 8.230 nan 0.000 0.415 69 P HA 0.040 nan 4.420 nan 0.000 0.266 69 P C -1.212 176.093 177.300 0.009 0.000 1.195 69 P CA -0.098 63.017 63.100 0.024 0.000 0.768 69 P CB 0.425 32.150 31.700 0.042 0.000 0.838 70 N N 2.919 121.618 118.700 -0.001 0.000 2.546 70 N HA 0.169 4.908 4.740 -0.003 0.000 0.238 70 N C -0.398 175.108 175.510 -0.006 0.000 0.984 70 N CA -0.112 52.933 53.050 -0.009 0.000 0.935 70 N CB -0.129 38.345 38.487 -0.022 0.000 1.122 70 N HN 0.285 nan 8.380 nan 0.000 0.510 71 L N 2.414 123.635 121.223 -0.002 0.000 2.910 71 L HA 0.240 4.579 4.340 -0.003 0.000 0.252 71 L C 1.430 178.296 176.870 -0.007 0.000 1.195 71 L CA -0.005 54.835 54.840 -0.001 0.000 1.003 71 L CB 0.462 42.524 42.059 0.005 0.000 1.328 71 L HN 0.443 nan 8.230 nan 0.000 0.540 72 Q N 0.085 119.879 119.800 -0.010 0.000 2.324 72 Q HA 0.066 4.405 4.340 -0.003 0.000 0.207 72 Q C -0.001 175.990 176.000 -0.015 0.000 0.928 72 Q CA 0.825 56.621 55.803 -0.012 0.000 0.890 72 Q CB 0.662 29.393 28.738 -0.012 0.000 1.001 72 Q HN 0.232 nan 8.270 nan 0.000 0.517 73 D N 1.131 121.521 120.400 -0.017 0.000 2.280 73 D HA 0.156 4.794 4.640 -0.003 0.000 0.243 73 D C -0.634 175.655 176.300 -0.019 0.000 1.129 73 D CA -0.087 53.901 54.000 -0.019 0.000 0.848 73 D CB 1.170 41.955 40.800 -0.024 0.000 1.107 73 D HN 0.214 nan 8.370 nan 0.000 0.471 74 L N 1.776 122.988 121.223 -0.018 0.000 2.325 74 L HA 0.564 4.902 4.340 -0.003 0.000 0.278 74 L C 0.612 177.471 176.870 -0.019 0.000 1.023 74 L CA -0.384 54.445 54.840 -0.018 0.000 0.811 74 L CB 1.775 43.824 42.059 -0.017 0.000 1.249 74 L HN 0.378 nan 8.230 nan 0.000 0.431 75 G N 2.960 111.748 108.800 -0.020 0.000 2.543 75 G HA2 0.315 4.273 3.960 -0.003 0.000 0.290 75 G HA3 0.315 4.273 3.960 -0.003 0.000 0.290 75 G C -0.798 174.089 174.900 -0.021 0.000 1.310 75 G CA -0.669 44.418 45.100 -0.021 0.000 1.025 75 G HN 0.642 nan 8.290 nan 0.000 0.502 76 K N 0.008 120.396 120.400 -0.020 0.000 2.339 76 K HA 0.313 4.631 4.320 -0.003 0.000 0.286 76 K C -0.489 176.096 176.600 -0.026 0.000 1.050 76 K CA 0.046 56.323 56.287 -0.018 0.000 0.956 76 K CB 1.143 33.636 32.500 -0.012 0.000 0.990 76 K HN 0.161 nan 8.250 nan 0.000 0.475 77 L N 2.942 124.148 121.223 -0.028 0.000 2.275 77 L HA 0.245 4.583 4.340 -0.003 0.000 0.288 77 L C -0.082 176.774 176.870 -0.025 0.000 1.046 77 L CA -0.735 54.078 54.840 -0.044 0.000 0.805 77 L CB 0.862 42.890 42.059 -0.053 0.000 1.193 77 L HN 0.613 nan 8.230 nan 0.000 0.426 78 N N 3.244 121.931 118.700 -0.021 0.000 2.609 78 N HA 0.261 5.000 4.740 -0.003 0.000 0.234 78 N C 0.746 176.290 175.510 0.056 0.000 1.001 78 N CA -0.365 52.694 53.050 0.016 0.000 0.926 78 N CB 0.667 39.167 38.487 0.021 0.000 1.130 78 N HN 0.444 nan 8.380 nan 0.000 0.510 79 I N 1.744 122.362 120.570 0.080 0.000 2.094 79 I HA 0.170 4.339 4.170 -0.003 0.000 0.234 79 I C 1.323 177.590 176.117 0.250 0.000 1.063 79 I CA 1.644 63.066 61.300 0.202 0.000 1.328 79 I CB -1.854 36.224 38.000 0.130 0.000 1.058 79 I HN 0.702 nan 8.210 nan 0.000 0.400 80 G N 1.074 109.950 108.800 0.127 0.000 2.788 80 G HA2 -0.119 3.840 3.960 -0.003 0.000 0.686 80 G HA3 -0.119 3.840 3.960 -0.003 0.000 0.686 80 G C 0.067 175.018 174.900 0.084 0.000 1.147 80 G CA -0.484 44.668 45.100 0.087 0.000 0.755 80 G HN 0.254 nan 8.290 nan 0.000 0.634 81 E N 0.073 120.326 120.200 0.088 0.000 2.498 81 E HA 0.171 4.520 4.350 -0.003 0.000 0.203 81 E C 0.657 177.352 176.600 0.158 0.000 1.013 81 E CA 1.183 57.663 56.400 0.133 0.000 0.927 81 E CB 0.654 30.415 29.700 0.102 0.000 1.012 81 E HN 0.861 nan 8.360 nan 0.000 0.482 82 D N -1.980 118.485 120.400 0.110 0.000 2.601 82 D HA 0.125 4.763 4.640 -0.003 0.000 0.230 82 D C 0.940 177.333 176.300 0.154 0.000 1.106 82 D CA -0.745 53.297 54.000 0.069 0.000 0.873 82 D CB 2.012 42.808 40.800 -0.006 0.000 1.515 82 D HN -0.225 nan 8.370 nan 0.000 0.468 83 V N 0.933 120.997 119.914 0.249 0.000 2.324 83 V HA -0.268 3.851 4.120 -0.003 0.000 0.250 83 V C 1.777 177.987 176.094 0.193 0.000 1.060 83 V CA 2.104 64.639 62.300 0.391 0.000 1.042 83 V CB -0.472 31.657 31.823 0.510 0.000 0.650 83 V HN 0.744 nan 8.190 nan 0.000 0.450 84 E N -0.327 119.914 120.200 0.068 0.000 2.110 84 E HA -0.269 4.079 4.350 -0.003 0.000 0.193 84 E C 2.216 178.827 176.600 0.019 0.000 0.988 84 E CA 1.879 58.272 56.400 -0.011 0.000 0.804 84 E CB -0.070 29.600 29.700 -0.051 0.000 0.745 84 E HN 0.874 nan 8.360 nan 0.000 0.458 85 E N -0.205 120.018 120.200 0.039 0.000 2.046 85 E HA -0.140 4.208 4.350 -0.003 0.000 0.190 85 E C 2.254 178.887 176.600 0.056 0.000 0.982 85 E CA 0.747 57.172 56.400 0.041 0.000 0.800 85 E CB 0.028 29.752 29.700 0.041 0.000 0.756 85 E HN 0.190 nan 8.360 nan 0.000 0.449 86 M N 0.181 119.803 119.600 0.035 0.000 2.080 86 M HA -0.209 4.269 4.480 -0.003 0.000 0.260 86 M C 2.210 178.579 176.300 0.115 0.000 1.068 86 M CA 1.154 56.401 55.300 -0.087 0.000 1.109 86 M CB -0.218 32.144 32.600 -0.398 0.000 1.342 86 M HN 0.160 nan 8.290 nan 0.000 0.405 87 L N -0.047 121.280 121.223 0.172 0.000 2.083 87 L HA -0.161 4.178 4.340 -0.003 0.000 0.209 87 L C 2.427 179.375 176.870 0.130 0.000 1.083 87 L CA 1.831 56.786 54.840 0.192 0.000 0.752 87 L CB -0.827 41.287 42.059 0.091 0.000 0.899 87 L HN 0.215 nan 8.230 nan 0.000 0.433 88 R N -1.503 119.046 120.500 0.082 0.000 2.115 88 R HA -0.071 4.267 4.340 -0.003 0.000 0.230 88 R C 2.343 178.687 176.300 0.073 0.000 1.111 88 R CA 1.216 57.351 56.100 0.058 0.000 0.976 88 R CB -0.220 30.099 30.300 0.032 0.000 0.870 88 R HN 0.303 nan 8.270 nan 0.000 0.445 89 S N 0.958 116.719 115.700 0.101 0.000 2.355 89 S HA -0.130 4.338 4.470 -0.003 0.000 0.222 89 S C 1.244 175.883 174.600 0.065 0.000 1.031 89 S CA 1.421 59.676 58.200 0.092 0.000 0.993 89 S CB -0.247 63.044 63.200 0.152 0.000 0.859 89 S HN 0.281 nan 8.310 nan 0.000 0.453 90 D N 1.257 121.722 120.400 0.108 0.000 2.133 90 D HA -0.090 4.549 4.640 -0.003 0.000 0.195 90 D C 1.843 178.185 176.300 0.069 0.000 0.997 90 D CA 0.614 54.633 54.000 0.031 0.000 0.840 90 D CB -0.448 40.480 40.800 0.214 0.000 0.947 90 D HN 0.188 nan 8.370 nan 0.000 0.452 91 L N 0.723 122.012 121.223 0.110 0.000 2.027 91 L HA -0.002 4.336 4.340 -0.003 0.000 0.206 91 L C 2.102 179.015 176.870 0.073 0.000 1.074 91 L CA 1.727 56.631 54.840 0.106 0.000 0.745 91 L CB -0.959 41.150 42.059 0.084 0.000 0.898 91 L HN -0.010 nan 8.230 nan 0.000 0.433 92 A N -0.707 122.143 122.820 0.050 0.000 1.902 92 A HA -0.210 4.109 4.320 -0.003 0.000 0.217 92 A C 2.246 179.847 177.584 0.028 0.000 1.181 92 A CA 1.957 54.015 52.037 0.035 0.000 0.623 92 A CB -1.006 18.011 19.000 0.027 0.000 0.818 92 A HN 0.469 nan 8.150 nan 0.000 0.443 93 L N -0.161 121.070 121.223 0.013 0.000 2.017 93 L HA -0.135 4.204 4.340 -0.003 0.000 0.208 93 L C 2.260 179.147 176.870 0.027 0.000 1.073 93 L CA 2.207 57.045 54.840 -0.004 0.000 0.745 93 L CB -0.643 41.377 42.059 -0.064 0.000 0.894 93 L HN 0.367 nan 8.230 nan 0.000 0.432 94 E N -0.553 119.683 120.200 0.059 0.000 2.085 94 E HA -0.214 4.135 4.350 -0.003 0.000 0.194 94 E C 2.216 178.872 176.600 0.094 0.000 0.994 94 E CA 1.114 57.585 56.400 0.118 0.000 0.801 94 E CB -0.344 29.469 29.700 0.188 0.000 0.743 94 E HN 0.318 nan 8.360 nan 0.000 0.453 95 L N 1.695 122.962 121.223 0.073 0.000 2.056 95 L HA -0.164 4.175 4.340 -0.003 0.000 0.207 95 L C 1.863 178.759 176.870 0.043 0.000 1.078 95 L CA 1.657 56.531 54.840 0.056 0.000 0.749 95 L CB -0.817 41.270 42.059 0.047 0.000 0.901 95 L HN 0.007 nan 8.230 nan 0.000 0.433 96 D N -0.805 119.616 120.400 0.036 0.000 2.097 96 D HA -0.139 4.499 4.640 -0.003 0.000 0.195 96 D C 2.104 178.422 176.300 0.030 0.000 0.989 96 D CA 1.463 55.479 54.000 0.027 0.000 0.827 96 D CB -0.352 40.459 40.800 0.019 0.000 0.966 96 D HN 0.391 nan 8.370 nan 0.000 0.456 97 G N 0.888 109.711 108.800 0.039 0.000 2.418 97 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.217 97 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.217 97 G C 1.745 176.669 174.900 0.040 0.000 1.158 97 G CA 1.371 46.497 45.100 0.043 0.000 0.771 97 G HN 0.394 nan 8.290 nan 0.000 0.545 98 A N 0.663 123.510 122.820 0.045 0.000 1.940 98 A HA -0.077 4.241 4.320 -0.003 0.000 0.219 98 A C 2.211 179.807 177.584 0.019 0.000 1.176 98 A CA 2.227 54.283 52.037 0.033 0.000 0.631 98 A CB -0.446 18.578 19.000 0.039 0.000 0.814 98 A HN 0.423 nan 8.150 nan 0.000 0.446 99 K N -0.498 119.915 120.400 0.021 0.000 2.057 99 K HA -0.195 4.124 4.320 -0.003 0.000 0.207 99 K C 1.669 178.275 176.600 0.009 0.000 1.049 99 K CA 1.659 57.955 56.287 0.015 0.000 0.931 99 K CB -0.177 32.334 32.500 0.019 0.000 0.714 99 K HN 0.445 nan 8.250 nan 0.000 0.440 100 N N 0.915 119.624 118.700 0.015 0.000 2.188 100 N HA -0.127 4.612 4.740 -0.003 0.000 0.184 100 N C 1.792 177.290 175.510 -0.020 0.000 1.018 100 N CA 0.801 53.862 53.050 0.019 0.000 0.858 100 N CB -0.191 38.315 38.487 0.032 0.000 0.989 100 N HN 0.173 nan 8.380 nan 0.000 0.426 101 L N 1.052 122.268 121.223 -0.012 0.000 2.042 101 L HA -0.144 4.195 4.340 -0.003 0.000 0.210 101 L C 2.338 179.175 176.870 -0.054 0.000 1.076 101 L CA 1.244 56.071 54.840 -0.022 0.000 0.749 101 L CB -0.128 41.933 42.059 0.003 0.000 0.893 101 L HN 0.187 nan 8.230 nan 0.000 0.432 102 R N -0.532 119.944 120.500 -0.040 0.000 2.096 102 R HA -0.216 4.123 4.340 -0.003 0.000 0.235 102 R C 2.086 178.338 176.300 -0.080 0.000 1.127 102 R CA 1.490 57.564 56.100 -0.044 0.000 0.968 102 R CB -0.395 29.893 30.300 -0.020 0.000 0.861 102 R HN 0.455 nan 8.270 nan 0.000 0.440 103 E N 1.083 121.220 120.200 -0.105 0.000 2.051 103 E HA -0.176 4.173 4.350 -0.003 0.000 0.192 103 E C 2.012 178.364 176.600 -0.413 0.000 0.991 103 E CA 1.182 57.485 56.400 -0.162 0.000 0.799 103 E CB -0.025 29.628 29.700 -0.079 0.000 0.748 103 E HN 0.362 nan 8.360 nan 0.000 0.449 104 A N 0.785 123.262 122.820 -0.571 0.000 1.930 104 A HA -0.125 4.194 4.320 -0.003 0.000 0.217 104 A C 2.130 179.534 177.584 -0.301 0.000 1.175 104 A CA 1.115 52.689 52.037 -0.772 0.000 0.627 104 A CB -0.524 18.197 19.000 -0.466 0.000 0.815 104 A HN 0.321 nan 8.150 nan 0.000 0.443 105 I N -0.313 120.162 120.570 -0.157 0.000 2.315 105 I HA -0.172 3.996 4.170 -0.003 0.000 0.248 105 I C 2.637 178.722 176.117 -0.052 0.000 1.117 105 I CA 1.067 62.328 61.300 -0.065 0.000 1.404 105 I CB -0.445 37.535 38.000 -0.033 0.000 1.071 105 I HN 0.388 nan 8.210 nan 0.000 0.419 106 G N -0.240 108.524 108.800 -0.060 0.000 2.408 106 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.217 106 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.217 106 G C 1.629 176.507 174.900 -0.037 0.000 1.150 106 G CA 0.507 45.587 45.100 -0.033 0.000 0.776 106 G HN 0.353 nan 8.290 nan 0.000 0.542 107 Y N 1.935 122.147 120.300 -0.147 0.000 2.200 107 Y HA 0.086 4.635 4.550 -0.003 0.000 0.290 107 Y C 2.908 178.746 175.900 -0.103 0.000 1.137 107 Y CA 1.254 59.291 58.100 -0.105 0.000 1.163 107 Y CB -0.321 38.088 38.460 -0.085 0.000 0.988 107 Y HN 0.238 nan 8.280 nan 0.000 0.518 108 A N -0.206 122.541 122.820 -0.121 0.000 1.940 108 A HA -0.264 4.055 4.320 -0.003 0.000 0.219 108 A C 1.902 179.294 177.584 -0.320 0.000 1.176 108 A CA 2.157 54.085 52.037 -0.181 0.000 0.631 108 A CB -1.128 17.843 19.000 -0.048 0.000 0.814 108 A HN 0.627 nan 8.150 nan 0.000 0.446 109 D N -0.715 119.554 120.400 -0.219 0.000 2.097 109 D HA -0.104 4.535 4.640 -0.003 0.000 0.195 109 D C 2.169 178.247 176.300 -0.369 0.000 0.989 109 D CA 1.597 55.495 54.000 -0.171 0.000 0.827 109 D CB 0.034 40.839 40.800 0.007 0.000 0.966 109 D HN 0.365 nan 8.370 nan 0.000 0.456 110 S N -0.728 114.738 115.700 -0.390 0.000 2.374 110 S HA -0.157 4.312 4.470 -0.003 0.000 0.227 110 S C 1.918 176.105 174.600 -0.688 0.000 1.037 110 S CA 0.770 58.696 58.200 -0.456 0.000 1.024 110 S CB -0.309 62.642 63.200 -0.415 0.000 0.861 110 S HN 0.182 nan 8.310 nan 0.000 0.456 111 V N 0.692 120.168 119.914 -0.729 0.000 3.623 111 V HA 0.042 4.160 4.120 -0.003 0.000 0.271 111 V C 0.070 175.846 176.094 -0.531 0.000 1.248 111 V CA 0.715 62.659 62.300 -0.593 0.000 1.156 111 V CB -1.044 30.434 31.823 -0.575 0.000 0.870 111 V HN 0.697 nan 8.190 nan 0.000 0.453 112 H N -1.452 117.324 119.070 -0.489 0.000 3.109 112 H HA -0.158 4.396 4.556 -0.002 0.000 0.245 112 H C 0.550 175.339 175.328 -0.898 0.000 1.187 112 H CA 0.842 56.377 56.048 -0.855 0.000 1.136 112 H CB -1.286 28.229 29.762 -0.412 0.000 1.243 112 H HN 0.444 nan 8.280 nan 0.000 0.328 113 D N 0.327 120.423 120.400 -0.507 0.000 2.558 113 D HA 0.057 4.695 4.640 -0.003 0.000 0.221 113 D C 0.571 176.753 176.300 -0.197 0.000 1.143 113 D CA -0.138 53.717 54.000 -0.241 0.000 1.010 113 D CB -0.231 40.514 40.800 -0.091 0.000 1.068 113 D HN 0.347 nan 8.370 nan 0.000 0.511 114 Y N 0.902 121.233 120.300 0.051 0.000 2.373 114 Y HA -0.112 4.436 4.550 -0.003 0.000 0.293 114 Y C 2.344 178.264 175.900 0.033 0.000 1.129 114 Y CA 0.280 58.401 58.100 0.035 0.000 1.226 114 Y CB -0.331 38.152 38.460 0.039 0.000 1.000 114 Y HN 0.206 nan 8.280 nan 0.000 0.549 115 V N -1.464 118.551 119.914 0.168 0.000 2.548 115 V HA -0.196 3.922 4.120 -0.003 0.000 0.249 115 V C 2.162 178.308 176.094 0.086 0.000 1.055 115 V CA 1.877 64.243 62.300 0.109 0.000 1.065 115 V CB -0.594 31.284 31.823 0.091 0.000 0.681 115 V HN 0.312 nan 8.190 nan 0.000 0.462 116 S N 0.567 116.321 115.700 0.090 0.000 2.387 116 S HA -0.171 4.298 4.470 -0.003 0.000 0.226 116 S C 2.067 176.713 174.600 0.077 0.000 1.026 116 S CA 1.644 59.899 58.200 0.092 0.000 0.972 116 S CB -0.263 62.998 63.200 0.103 0.000 0.814 116 S HN 0.747 nan 8.310 nan 0.000 0.477 117 R N 1.755 122.297 120.500 0.070 0.000 2.189 117 R HA 0.010 4.349 4.340 -0.003 0.000 0.218 117 R C 1.543 177.879 176.300 0.060 0.000 1.074 117 R CA 1.725 57.862 56.100 0.063 0.000 0.991 117 R CB -0.551 29.790 30.300 0.068 0.000 0.883 117 R HN 0.261 nan 8.270 nan 0.000 0.457 118 D N 0.482 120.923 120.400 0.068 0.000 2.084 118 D HA -0.210 4.428 4.640 -0.003 0.000 0.196 118 D C 1.999 178.308 176.300 0.016 0.000 0.985 118 D CA 1.879 55.905 54.000 0.043 0.000 0.826 118 D CB -0.082 40.746 40.800 0.047 0.000 0.978 118 D HN 0.332 nan 8.370 nan 0.000 0.456 119 M N -0.477 119.130 119.600 0.012 0.000 2.080 119 M HA -0.204 4.275 4.480 -0.003 0.000 0.260 119 M C 1.996 178.269 176.300 -0.044 0.000 1.068 119 M CA 1.498 56.784 55.300 -0.023 0.000 1.109 119 M CB -0.143 32.440 32.600 -0.028 0.000 1.342 119 M HN 0.093 nan 8.290 nan 0.000 0.405 120 M N 0.126 119.725 119.600 -0.002 0.000 2.159 120 M HA -0.171 4.308 4.480 -0.003 0.000 0.263 120 M C 2.033 178.322 176.300 -0.017 0.000 1.063 120 M CA 1.520 56.826 55.300 0.010 0.000 1.110 120 M CB -0.467 32.171 32.600 0.062 0.000 1.374 120 M HN 0.384 nan 8.290 nan 0.000 0.411 121 I N -0.247 120.318 120.570 -0.009 0.000 2.493 121 I HA -0.232 3.936 4.170 -0.003 0.000 0.254 121 I C 2.076 178.178 176.117 -0.025 0.000 1.160 121 I CA 1.156 62.449 61.300 -0.012 0.000 1.445 121 I CB -0.429 37.571 38.000 -0.000 0.000 1.086 121 I HN 0.366 nan 8.210 nan 0.000 0.433 122 E N 1.142 121.324 120.200 -0.031 0.000 2.047 122 E HA -0.185 4.163 4.350 -0.003 0.000 0.191 122 E C 2.304 178.873 176.600 -0.051 0.000 0.987 122 E CA 1.246 57.628 56.400 -0.031 0.000 0.799 122 E CB -0.045 29.638 29.700 -0.028 0.000 0.752 122 E HN 0.456 nan 8.360 nan 0.000 0.449 123 I N 0.871 121.372 120.570 -0.116 0.000 2.286 123 I HA -0.243 3.926 4.170 -0.003 0.000 0.248 123 I C 2.421 178.417 176.117 -0.202 0.000 1.115 123 I CA 0.472 61.606 61.300 -0.277 0.000 1.392 123 I CB -0.068 37.668 38.000 -0.439 0.000 1.065 123 I HN 0.126 nan 8.210 nan 0.000 0.418 124 L N 0.853 122.015 121.223 -0.102 0.000 2.093 124 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 124 L C 2.548 179.391 176.870 -0.045 0.000 1.085 124 L CA 1.659 56.465 54.840 -0.057 0.000 0.755 124 L CB -0.650 41.393 42.059 -0.028 0.000 0.904 124 L HN 0.071 nan 8.230 nan 0.000 0.435 125 R N -0.682 119.794 120.500 -0.039 0.000 2.120 125 R HA -0.163 4.176 4.340 -0.003 0.000 0.234 125 R C 1.731 178.004 176.300 -0.045 0.000 1.123 125 R CA 1.683 57.767 56.100 -0.027 0.000 0.975 125 R CB -0.150 30.140 30.300 -0.016 0.000 0.866 125 R HN 0.410 nan 8.270 nan 0.000 0.446 126 D N 0.244 120.606 120.400 -0.062 0.000 2.103 126 D HA -0.131 4.508 4.640 -0.003 0.000 0.199 126 D C 1.828 177.936 176.300 -0.321 0.000 0.978 126 D CA 0.979 54.905 54.000 -0.124 0.000 0.829 126 D CB -0.093 40.733 40.800 0.043 0.000 0.981 126 D HN 0.193 nan 8.370 nan 0.000 0.464 127 E N 1.053 121.135 120.200 -0.196 0.000 2.058 127 E HA -0.169 4.180 4.350 -0.003 0.000 0.194 127 E C 1.924 178.500 176.600 -0.041 0.000 0.997 127 E CA 0.700 57.026 56.400 -0.123 0.000 0.801 127 E CB -0.370 29.340 29.700 0.018 0.000 0.746 127 E HN 0.513 nan 8.360 nan 0.000 0.450 128 E N -0.026 120.162 120.200 -0.021 0.000 2.333 128 E HA -0.107 4.241 4.350 -0.003 0.000 0.198 128 E C 1.933 178.559 176.600 0.043 0.000 1.007 128 E CA 0.772 57.187 56.400 0.025 0.000 0.845 128 E CB -0.124 29.585 29.700 0.016 0.000 0.766 128 E HN 0.310 nan 8.360 nan 0.000 0.507 129 G N -0.421 108.375 108.800 -0.006 0.000 2.453 129 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.215 129 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.215 129 G C 1.046 176.049 174.900 0.171 0.000 1.147 129 G CA 0.200 45.329 45.100 0.048 0.000 0.802 129 G HN 0.321 nan 8.290 nan 0.000 0.535 130 H N 0.004 119.170 119.070 0.159 0.000 2.357 130 H HA 0.088 4.643 4.556 -0.003 0.000 0.301 130 H C 2.531 178.028 175.328 0.280 0.000 1.082 130 H CA 0.650 56.832 56.048 0.223 0.000 1.342 130 H CB 0.145 30.051 29.762 0.239 0.000 1.389 130 H HN 0.261 nan 8.280 nan 0.000 0.511 131 I N 0.581 121.340 120.570 0.315 0.000 2.286 131 I HA -0.252 3.917 4.170 -0.003 0.000 0.248 131 I C 2.231 178.460 176.117 0.186 0.000 1.115 131 I CA 1.317 62.751 61.300 0.223 0.000 1.392 131 I CB -0.094 37.994 38.000 0.147 0.000 1.065 131 I HN 0.281 nan 8.210 nan 0.000 0.418 132 D N -0.006 120.504 120.400 0.184 0.000 2.117 132 D HA -0.256 4.383 4.640 -0.003 0.000 0.198 132 D C 1.933 178.343 176.300 0.183 0.000 0.982 132 D CA 1.147 55.238 54.000 0.152 0.000 0.828 132 D CB -0.174 40.708 40.800 0.137 0.000 0.967 132 D HN 0.379 nan 8.370 nan 0.000 0.464 133 W N 0.774 122.136 121.300 0.103 0.000 2.358 133 W HA -0.064 4.595 4.660 -0.001 0.000 0.303 133 W C 1.933 178.515 176.519 0.105 0.000 1.208 133 W CA 1.241 58.646 57.345 0.100 0.000 1.274 133 W CB -0.463 29.063 29.460 0.110 0.000 1.138 133 W HN 0.008 nan 8.180 nan 0.000 0.515 134 L N 0.436 121.715 121.223 0.093 0.000 2.017 134 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 134 L C 2.501 179.278 176.870 -0.155 0.000 1.073 134 L CA 1.926 56.699 54.840 -0.111 0.000 0.745 134 L CB -0.961 41.188 42.059 0.150 0.000 0.894 134 L HN -0.000 nan 8.230 nan 0.000 0.432 135 E N -0.591 119.581 120.200 -0.046 0.000 2.085 135 E HA -0.207 4.142 4.350 -0.003 0.000 0.194 135 E C 2.118 178.657 176.600 -0.101 0.000 0.994 135 E CA 1.819 58.188 56.400 -0.051 0.000 0.801 135 E CB -0.202 29.497 29.700 -0.001 0.000 0.743 135 E HN 0.454 nan 8.360 nan 0.000 0.453 136 T N 1.266 115.750 114.554 -0.117 0.000 2.746 136 T HA -0.135 4.214 4.350 -0.003 0.000 0.267 136 T C 1.617 176.203 174.700 -0.190 0.000 1.039 136 T CA 1.020 63.048 62.100 -0.120 0.000 1.142 136 T CB -0.114 68.708 68.868 -0.076 0.000 0.866 136 T HN 0.100 nan 8.240 nan 0.000 0.444 137 E N 1.175 121.157 120.200 -0.363 0.000 2.058 137 E HA -0.037 4.311 4.350 -0.003 0.000 0.194 137 E C 2.314 178.723 176.600 -0.318 0.000 0.997 137 E CA 0.822 57.005 56.400 -0.360 0.000 0.801 137 E CB -0.592 28.704 29.700 -0.673 0.000 0.746 137 E HN 0.442 nan 8.360 nan 0.000 0.450 138 L N 1.123 122.177 121.223 -0.281 0.000 2.191 138 L HA -0.186 4.152 4.340 -0.003 0.000 0.212 138 L C 2.079 178.826 176.870 -0.204 0.000 1.103 138 L CA 1.017 55.712 54.840 -0.241 0.000 0.769 138 L CB -0.179 41.788 42.059 -0.153 0.000 0.908 138 L HN 0.052 nan 8.230 nan 0.000 0.438 139 D N -0.586 119.722 120.400 -0.154 0.000 2.194 139 D HA -0.097 4.542 4.640 -0.003 0.000 0.204 139 D C 2.136 178.377 176.300 -0.099 0.000 0.964 139 D CA 0.674 54.610 54.000 -0.106 0.000 0.846 139 D CB 0.348 41.106 40.800 -0.070 0.000 0.962 139 D HN 0.146 nan 8.370 nan 0.000 0.490 140 L N 1.281 122.443 121.223 -0.103 0.000 2.046 140 L HA -0.093 4.246 4.340 -0.003 0.000 0.208 140 L C 2.370 179.194 176.870 -0.076 0.000 1.077 140 L CA 1.063 55.886 54.840 -0.028 0.000 0.747 140 L CB -0.787 41.322 42.059 0.084 0.000 0.896 140 L HN 0.060 nan 8.230 nan 0.000 0.432 141 I N -1.202 119.171 120.570 -0.328 0.000 2.226 141 I HA -0.300 3.869 4.170 -0.003 0.000 0.245 141 I C 2.542 178.557 176.117 -0.169 0.000 1.100 141 I CA 1.087 62.148 61.300 -0.399 0.000 1.374 141 I CB -0.429 37.205 38.000 -0.610 0.000 1.057 141 I HN 0.423 nan 8.210 nan 0.000 0.413 142 Q N 1.914 121.626 119.800 -0.147 0.000 2.079 142 Q HA -0.231 4.107 4.340 -0.003 0.000 0.200 142 Q C 2.047 178.015 176.000 -0.052 0.000 0.974 142 Q CA 1.780 57.530 55.803 -0.088 0.000 0.840 142 Q CB 0.099 28.788 28.738 -0.082 0.000 0.898 142 Q HN 0.465 nan 8.270 nan 0.000 0.430 143 K N 0.052 120.427 120.400 -0.041 0.000 2.076 143 K HA -0.020 4.298 4.320 -0.003 0.000 0.204 143 K C 2.090 178.690 176.600 0.001 0.000 1.051 143 K CA 1.510 57.788 56.287 -0.016 0.000 0.949 143 K CB 0.002 32.496 32.500 -0.011 0.000 0.726 143 K HN 0.369 nan 8.250 nan 0.000 0.443 144 M N -1.691 117.919 119.600 0.018 0.000 2.382 144 M HA 0.320 4.798 4.480 -0.003 0.000 0.247 144 M C 0.346 176.666 176.300 0.033 0.000 1.104 144 M CA 0.256 55.577 55.300 0.034 0.000 1.030 144 M CB 0.804 33.441 32.600 0.063 0.000 1.424 144 M HN 0.030 nan 8.290 nan 0.000 0.486 145 G N 1.776 110.587 108.800 0.018 0.000 2.690 145 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.686 145 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.686 145 G C -0.422 174.503 174.900 0.041 0.000 1.277 145 G CA -0.299 44.808 45.100 0.011 0.000 0.799 145 G HN 0.324 nan 8.290 nan 0.000 0.613 146 L N 0.328 121.564 121.223 0.021 0.000 2.093 146 L HA 0.045 4.384 4.340 -0.003 0.000 0.208 146 L C 2.846 179.777 176.870 0.102 0.000 1.085 146 L CA 2.961 57.834 54.840 0.054 0.000 0.755 146 L CB -0.506 41.555 42.059 0.004 0.000 0.904 146 L HN 0.761 nan 8.230 nan 0.000 0.435 147 Q N -0.799 119.033 119.800 0.053 0.000 2.119 147 Q HA -0.186 4.152 4.340 -0.003 0.000 0.201 147 Q C 2.015 178.040 176.000 0.042 0.000 0.972 147 Q CA 1.859 57.685 55.803 0.037 0.000 0.847 147 Q CB -0.320 28.427 28.738 0.015 0.000 0.903 147 Q HN 0.679 nan 8.270 nan 0.000 0.433 148 N N -0.356 118.376 118.700 0.053 0.000 2.216 148 N HA -0.160 4.578 4.740 -0.003 0.000 0.183 148 N C 1.647 177.184 175.510 0.046 0.000 1.017 148 N CA 0.560 53.634 53.050 0.040 0.000 0.861 148 N CB -0.045 38.468 38.487 0.042 0.000 0.986 148 N HN 0.187 nan 8.380 nan 0.000 0.428 149 Y N 1.379 121.665 120.300 -0.022 0.000 2.181 149 Y HA -0.166 4.382 4.550 -0.003 0.000 0.288 149 Y C 1.951 177.837 175.900 -0.024 0.000 1.146 149 Y CA 1.159 59.243 58.100 -0.028 0.000 1.164 149 Y CB -0.213 38.224 38.460 -0.038 0.000 0.982 149 Y HN -0.009 nan 8.280 nan 0.000 0.515 150 L N 0.700 121.955 121.223 0.052 0.000 2.046 150 L HA -0.232 4.107 4.340 -0.003 0.000 0.208 150 L C 2.628 179.458 176.870 -0.067 0.000 1.077 150 L CA 2.025 56.861 54.840 -0.008 0.000 0.747 150 L CB -1.361 40.726 42.059 0.048 0.000 0.896 150 L HN 0.383 nan 8.230 nan 0.000 0.432 151 Q N -0.725 119.048 119.800 -0.046 0.000 2.170 151 Q HA -0.169 4.170 4.340 -0.003 0.000 0.203 151 Q C 1.836 177.789 176.000 -0.079 0.000 0.976 151 Q CA 1.462 57.238 55.803 -0.045 0.000 0.858 151 Q CB -0.024 28.699 28.738 -0.025 0.000 0.907 151 Q HN 0.506 nan 8.270 nan 0.000 0.433 152 A N -0.036 122.704 122.820 -0.133 0.000 2.239 152 A HA -0.071 4.247 4.320 -0.003 0.000 0.209 152 A C 1.393 178.855 177.584 -0.204 0.000 1.171 152 A CA 0.526 52.463 52.037 -0.166 0.000 0.768 152 A CB 0.079 18.959 19.000 -0.201 0.000 0.790 152 A HN 0.350 nan 8.150 nan 0.000 0.478 153 Q N -0.814 118.866 119.800 -0.199 0.000 2.280 153 Q HA 0.154 4.492 4.340 -0.003 0.000 0.228 153 Q C 1.690 177.647 176.000 -0.073 0.000 0.857 153 Q CA 0.552 56.256 55.803 -0.166 0.000 0.939 153 Q CB -0.298 28.315 28.738 -0.208 0.000 1.114 153 Q HN 0.935 nan 8.270 nan 0.000 0.514 154 I N -1.646 118.895 120.570 -0.050 0.000 3.241 154 I HA 0.005 4.174 4.170 -0.003 0.000 0.280 154 I C -0.055 176.053 176.117 -0.015 0.000 1.320 154 I CA 0.562 61.852 61.300 -0.016 0.000 1.413 154 I CB 0.061 38.058 38.000 -0.005 0.000 1.060 154 I HN -0.130 nan 8.210 nan 0.000 0.500 155 R N 2.474 122.958 120.500 -0.027 0.000 2.564 155 R HA 0.295 4.633 4.340 -0.003 0.000 0.284 155 R C -0.586 175.698 176.300 -0.027 0.000 1.031 155 R CA -0.670 55.416 56.100 -0.023 0.000 0.904 155 R CB 1.730 32.017 30.300 -0.021 0.000 1.199 155 R HN 0.216 nan 8.270 nan 0.000 0.443 156 E N 3.078 123.262 120.200 -0.025 0.000 2.366 156 E HA 0.086 4.434 4.350 -0.003 0.000 0.266 156 E C -0.397 176.190 176.600 -0.023 0.000 1.051 156 E CA -0.282 56.102 56.400 -0.026 0.000 0.884 156 E CB 1.149 30.830 29.700 -0.031 0.000 1.006 156 E HN 0.358 nan 8.360 nan 0.000 0.417 157 E N 1.045 121.234 120.200 -0.018 0.000 3.136 157 E HA 0.483 4.832 4.350 -0.003 0.000 0.271 157 E C -0.038 176.552 176.600 -0.016 0.000 1.454 157 E CA -0.059 56.334 56.400 -0.012 0.000 1.194 157 E CB 0.758 30.460 29.700 0.002 0.000 1.175 157 E HN 0.737 nan 8.360 nan 0.000 0.726 158 G N 0.000 108.793 108.800 -0.012 0.000 5.446 158 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 158 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 158 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925