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 1ofv_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKIGLFYGTQ TGVTQTIAES IQQEFGGESI VDLNDIANAD ASDLNAYDYL DATA SEQUENCE IIGCPTWNVG ELQSDWEGIY DDLDSVNFQG KKVAYFGAGD QVGYSDNFQD DATA SEQUENCE AMGILEEKIS SLGSQTVGYW PIEGYDFNES KAVRNNQFVG LAIDEDNQPD DATA SEQUENCE LTKNRIKTWV SQLKSEFGL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.673 177.584 0.149 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.045 19.000 0.074 0.000 0.831 2 K N 1.551 122.024 120.400 0.122 0.000 2.393 2 K HA 0.339 4.659 4.320 0.001 0.000 0.193 2 K C -0.078 176.669 176.600 0.244 0.000 1.026 2 K CA 0.529 56.922 56.287 0.177 0.000 1.064 2 K CB 0.144 32.747 32.500 0.171 0.000 0.833 2 K HN 0.595 nan 8.250 nan 0.000 0.521 3 I N 1.642 122.254 120.570 0.070 0.000 2.404 3 I HA 0.319 4.490 4.170 0.001 0.000 0.293 3 I C -0.248 175.639 176.117 -0.383 0.000 0.992 3 I CA -1.074 60.124 61.300 -0.170 0.000 1.149 3 I CB 2.062 39.814 38.000 -0.413 0.000 1.315 3 I HN 0.080 nan 8.210 nan 0.000 0.446 4 G N 6.549 114.905 108.800 -0.740 0.000 2.478 4 G HA2 0.623 4.584 3.960 0.001 0.000 0.317 4 G HA3 0.623 4.584 3.960 0.001 0.000 0.317 4 G C -1.350 173.302 174.900 -0.413 0.000 1.259 4 G CA -0.473 43.979 45.100 -1.080 0.000 0.933 4 G HN 0.530 nan 8.290 nan 0.000 0.478 5 L N 2.344 123.334 121.223 -0.388 0.000 2.296 5 L HA 0.729 5.070 4.340 0.001 0.000 0.286 5 L C -1.306 175.442 176.870 -0.203 0.000 1.023 5 L CA -0.930 53.878 54.840 -0.054 0.000 0.812 5 L CB 0.976 43.064 42.059 0.047 0.000 1.223 5 L HN 0.384 nan 8.230 nan 0.000 0.421 6 F N 5.108 125.178 119.950 0.201 0.000 2.467 6 F HA 0.473 5.001 4.527 0.001 0.000 0.336 6 F C -0.263 175.774 175.800 0.394 0.000 1.123 6 F CA -0.523 57.596 58.000 0.197 0.000 0.964 6 F CB 1.366 40.478 39.000 0.186 0.000 1.136 6 F HN 0.375 nan 8.300 nan 0.000 0.447 7 Y N 0.384 120.885 120.300 0.335 0.000 2.633 7 Y HA 0.989 5.539 4.550 0.000 0.000 0.339 7 Y C -0.506 175.547 175.900 0.255 0.000 1.045 7 Y CA -1.959 56.351 58.100 0.349 0.000 1.098 7 Y CB 1.597 40.215 38.460 0.265 0.000 1.296 7 Y HN 0.682 nan 8.280 nan 0.000 0.494 8 G N -0.051 109.016 108.800 0.446 0.000 2.571 8 G HA2 0.539 4.499 3.960 0.001 0.000 0.304 8 G HA3 0.539 4.499 3.960 0.001 0.000 0.304 8 G C -1.674 173.431 174.900 0.341 0.000 1.314 8 G CA -0.933 44.276 45.100 0.183 0.000 0.975 8 G HN 0.824 nan 8.290 nan 0.000 0.485 9 T N -0.375 114.314 114.554 0.224 0.000 2.932 9 T HA 0.405 4.756 4.350 0.001 0.000 0.318 9 T C -0.083 174.652 174.700 0.058 0.000 1.265 9 T CA -0.483 61.745 62.100 0.213 0.000 1.036 9 T CB 2.008 71.040 68.868 0.273 0.000 1.209 9 T HN 0.312 nan 8.240 nan 0.000 0.484 10 Q N 1.268 121.074 119.800 0.009 0.000 2.388 10 Q HA 0.120 4.460 4.340 0.001 0.000 0.204 10 Q C 2.018 177.985 176.000 -0.055 0.000 0.946 10 Q CA 1.669 57.337 55.803 -0.224 0.000 0.880 10 Q CB -0.151 28.082 28.738 -0.841 0.000 0.997 10 Q HN 0.880 nan 8.270 nan 0.000 0.552 11 T N -3.441 111.183 114.554 0.117 0.000 3.092 11 T HA 0.408 4.758 4.350 0.001 0.000 0.258 11 T C 1.153 175.924 174.700 0.119 0.000 1.031 11 T CA 0.723 62.905 62.100 0.137 0.000 0.925 11 T CB 0.719 69.725 68.868 0.230 0.000 1.036 11 T HN 0.403 nan 8.240 nan 0.000 0.544 12 G N 0.542 109.415 108.800 0.122 0.000 2.213 12 G HA2 -0.326 3.634 3.960 0.001 0.000 0.236 12 G HA3 -0.326 3.634 3.960 0.001 0.000 0.236 12 G C 0.879 175.827 174.900 0.080 0.000 0.991 12 G CA 0.176 45.333 45.100 0.094 0.000 0.629 12 G HN 0.472 nan 8.290 nan 0.000 0.517 13 V N 1.224 121.202 119.914 0.107 0.000 2.261 13 V HA -0.183 3.938 4.120 0.001 0.000 0.246 13 V C 2.953 179.091 176.094 0.074 0.000 1.047 13 V CA 3.159 65.508 62.300 0.080 0.000 1.015 13 V CB -1.127 30.750 31.823 0.089 0.000 0.642 13 V HN 0.507 nan 8.190 nan 0.000 0.446 14 T N -0.391 114.233 114.554 0.116 0.000 2.803 14 T HA -0.318 4.033 4.350 0.001 0.000 0.269 14 T C 1.873 176.587 174.700 0.023 0.000 1.052 14 T CA 1.998 64.185 62.100 0.145 0.000 1.136 14 T CB -0.266 68.706 68.868 0.174 0.000 0.864 14 T HN 0.634 nan 8.240 nan 0.000 0.467 15 Q N 0.523 120.261 119.800 -0.103 0.000 2.079 15 Q HA -0.125 4.216 4.340 0.001 0.000 0.200 15 Q C 2.195 178.029 176.000 -0.277 0.000 0.974 15 Q CA 1.603 57.122 55.803 -0.473 0.000 0.840 15 Q CB -0.297 28.319 28.738 -0.203 0.000 0.898 15 Q HN 0.391 nan 8.270 nan 0.000 0.430 16 T N 1.223 115.712 114.554 -0.108 0.000 2.788 16 T HA -0.106 4.244 4.350 0.001 0.000 0.268 16 T C 1.756 176.406 174.700 -0.084 0.000 1.044 16 T CA 1.424 63.479 62.100 -0.075 0.000 1.139 16 T CB -0.169 68.682 68.868 -0.028 0.000 0.867 16 T HN 0.286 nan 8.240 nan 0.000 0.454 17 I N 1.328 121.866 120.570 -0.054 0.000 2.179 17 I HA -0.167 4.003 4.170 0.001 0.000 0.242 17 I C 2.926 178.920 176.117 -0.205 0.000 1.088 17 I CA 1.075 62.318 61.300 -0.095 0.000 1.357 17 I CB -0.515 37.487 38.000 0.003 0.000 1.051 17 I HN 0.178 nan 8.210 nan 0.000 0.409 18 A N 0.592 123.333 122.820 -0.132 0.000 1.908 18 A HA -0.268 4.052 4.320 0.001 0.000 0.218 18 A C 2.206 179.702 177.584 -0.147 0.000 1.181 18 A CA 2.012 53.960 52.037 -0.150 0.000 0.627 18 A CB -0.683 18.238 19.000 -0.131 0.000 0.818 18 A HN 0.472 nan 8.150 nan 0.000 0.445 19 E N -0.348 119.763 120.200 -0.148 0.000 2.110 19 E HA -0.117 4.234 4.350 0.001 0.000 0.193 19 E C 2.316 178.880 176.600 -0.060 0.000 0.988 19 E CA 1.295 57.643 56.400 -0.087 0.000 0.804 19 E CB -0.142 29.512 29.700 -0.077 0.000 0.745 19 E HN 0.583 nan 8.360 nan 0.000 0.458 20 S N 0.608 116.258 115.700 -0.082 0.000 2.368 20 S HA -0.099 4.371 4.470 0.001 0.000 0.224 20 S C 2.006 176.575 174.600 -0.052 0.000 1.029 20 S CA 0.689 58.849 58.200 -0.066 0.000 0.988 20 S CB -0.125 63.027 63.200 -0.080 0.000 0.838 20 S HN 0.193 nan 8.310 nan 0.000 0.462 21 I N 1.616 122.137 120.570 -0.082 0.000 2.163 21 I HA -0.279 3.891 4.170 0.001 0.000 0.243 21 I C 2.806 179.017 176.117 0.156 0.000 1.085 21 I CA 1.461 62.770 61.300 0.015 0.000 1.347 21 I CB -0.441 37.529 38.000 -0.049 0.000 1.044 21 I HN 0.389 nan 8.210 nan 0.000 0.408 22 Q N 0.857 120.711 119.800 0.090 0.000 2.030 22 Q HA -0.311 4.029 4.340 0.001 0.000 0.204 22 Q C 2.324 178.392 176.000 0.113 0.000 0.986 22 Q CA 1.944 57.811 55.803 0.106 0.000 0.843 22 Q CB -0.189 28.569 28.738 0.033 0.000 0.904 22 Q HN 0.500 nan 8.270 nan 0.000 0.420 23 Q N -0.511 119.321 119.800 0.053 0.000 2.096 23 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 23 Q C 1.971 177.992 176.000 0.035 0.000 0.982 23 Q CA 1.329 57.154 55.803 0.035 0.000 0.850 23 Q CB 0.121 28.863 28.738 0.007 0.000 0.901 23 Q HN 0.408 nan 8.270 nan 0.000 0.422 24 E N -0.260 119.948 120.200 0.014 0.000 2.153 24 E HA -0.152 4.199 4.350 0.001 0.000 0.194 24 E C 1.683 178.240 176.600 -0.073 0.000 0.988 24 E CA 0.782 57.150 56.400 -0.054 0.000 0.811 24 E CB -0.201 29.425 29.700 -0.123 0.000 0.746 24 E HN 0.341 nan 8.360 nan 0.000 0.466 25 F N -0.116 119.819 119.950 -0.025 0.000 2.293 25 F HA -0.032 4.496 4.527 0.000 0.000 0.300 25 F C 1.800 177.593 175.800 -0.011 0.000 1.086 25 F CA 1.475 59.463 58.000 -0.020 0.000 1.375 25 F CB 0.280 39.275 39.000 -0.009 0.000 1.045 25 F HN 0.198 nan 8.300 nan 0.000 0.516 26 G N -1.065 107.829 108.800 0.157 0.000 2.234 26 G HA2 0.282 4.243 3.960 0.001 0.000 0.153 26 G HA3 0.282 4.243 3.960 0.001 0.000 0.153 26 G C 0.431 175.377 174.900 0.077 0.000 1.013 26 G CA -0.324 44.833 45.100 0.093 0.000 0.712 26 G HN 1.013 nan 8.290 nan 0.000 0.491 27 G N -0.447 108.404 108.800 0.084 0.000 2.498 27 G HA2 0.079 4.040 3.960 0.001 0.000 0.651 27 G HA3 0.079 4.040 3.960 0.001 0.000 0.651 27 G C 0.382 175.305 174.900 0.039 0.000 1.284 27 G CA 0.423 45.554 45.100 0.050 0.000 0.950 27 G HN 0.522 nan 8.290 nan 0.000 0.511 28 E N -0.064 120.150 120.200 0.023 0.000 2.209 28 E HA -0.150 4.201 4.350 0.001 0.000 0.196 28 E C 2.656 179.265 176.600 0.014 0.000 0.993 28 E CA 1.615 58.023 56.400 0.012 0.000 0.819 28 E CB -0.171 29.535 29.700 0.010 0.000 0.745 28 E HN 0.612 nan 8.360 nan 0.000 0.477 29 S N 0.253 115.966 115.700 0.021 0.000 2.489 29 S HA -0.016 4.454 4.470 0.001 0.000 0.228 29 S C 1.814 176.429 174.600 0.026 0.000 0.995 29 S CA 0.336 58.550 58.200 0.024 0.000 0.934 29 S CB 0.043 63.258 63.200 0.025 0.000 0.771 29 S HN 0.122 nan 8.310 nan 0.000 0.522 30 I N 0.731 121.316 120.570 0.025 0.000 3.039 30 I HA 0.290 4.460 4.170 0.001 0.000 0.270 30 I C 0.377 176.459 176.117 -0.059 0.000 1.150 30 I CA 0.475 61.783 61.300 0.014 0.000 1.448 30 I CB -0.733 37.312 38.000 0.076 0.000 1.197 30 I HN 0.144 nan 8.210 nan 0.000 0.450 31 V N 2.459 122.331 119.914 -0.070 0.000 2.638 31 V HA 0.349 4.470 4.120 0.001 0.000 0.306 31 V C -1.047 174.992 176.094 -0.091 0.000 1.052 31 V CA -0.879 61.335 62.300 -0.143 0.000 0.885 31 V CB 2.719 34.429 31.823 -0.190 0.000 0.999 31 V HN 0.090 nan 8.190 nan 0.000 0.424 32 D N 3.460 123.786 120.400 -0.122 0.000 2.264 32 D HA 0.413 5.053 4.640 0.001 0.000 0.250 32 D C -0.436 175.747 176.300 -0.196 0.000 1.113 32 D CA -0.154 53.779 54.000 -0.111 0.000 0.871 32 D CB 2.143 42.908 40.800 -0.058 0.000 1.167 32 D HN 0.327 nan 8.370 nan 0.000 0.447 33 L N 3.033 124.185 121.223 -0.119 0.000 2.282 33 L HA 0.384 4.725 4.340 0.001 0.000 0.288 33 L C -0.966 175.839 176.870 -0.108 0.000 1.033 33 L CA -0.250 54.549 54.840 -0.069 0.000 0.807 33 L CB 0.617 42.688 42.059 0.021 0.000 1.209 33 L HN 0.207 nan 8.230 nan 0.000 0.423 34 N N 2.727 121.294 118.700 -0.222 0.000 2.249 34 N HA 0.314 5.055 4.740 0.001 0.000 0.296 34 N C -1.740 173.529 175.510 -0.402 0.000 1.051 34 N CA -0.774 52.079 53.050 -0.328 0.000 0.815 34 N CB 1.548 39.600 38.487 -0.725 0.000 1.487 34 N HN 0.557 nan 8.380 nan 0.000 0.475 35 D N 1.591 121.726 120.400 -0.443 0.000 2.312 35 D HA 0.085 4.726 4.640 0.001 0.000 0.252 35 D C 0.734 176.747 176.300 -0.479 0.000 1.150 35 D CA -0.326 53.172 54.000 -0.836 0.000 0.870 35 D CB 0.994 41.496 40.800 -0.496 0.000 1.153 35 D HN 0.455 nan 8.370 nan 0.000 0.457 36 I N 4.183 124.448 120.570 -0.507 0.000 2.756 36 I HA -0.106 4.064 4.170 0.001 0.000 0.262 36 I C 1.964 177.856 176.117 -0.374 0.000 1.225 36 I CA 1.013 62.049 61.300 -0.440 0.000 1.472 36 I CB -0.177 37.237 38.000 -0.977 0.000 1.094 36 I HN 0.536 nan 8.210 nan 0.000 0.454 37 A N 0.129 122.750 122.820 -0.332 0.000 2.015 37 A HA -0.133 4.188 4.320 0.001 0.000 0.219 37 A C 1.871 179.359 177.584 -0.160 0.000 1.163 37 A CA 1.564 53.465 52.037 -0.226 0.000 0.646 37 A CB -0.562 18.328 19.000 -0.183 0.000 0.806 37 A HN 0.514 nan 8.150 nan 0.000 0.448 38 N N -0.507 118.104 118.700 -0.149 0.000 2.280 38 N HA 0.294 5.034 4.740 0.001 0.000 0.192 38 N C 0.334 175.807 175.510 -0.062 0.000 1.109 38 N CA 0.789 53.783 53.050 -0.092 0.000 0.855 38 N CB 0.286 38.727 38.487 -0.077 0.000 0.974 38 N HN 0.491 nan 8.380 nan 0.000 0.482 39 A N -0.215 122.563 122.820 -0.070 0.000 2.284 39 A HA 0.541 4.861 4.320 0.001 0.000 0.317 39 A C -0.471 177.077 177.584 -0.060 0.000 1.120 39 A CA -0.563 51.468 52.037 -0.010 0.000 0.900 39 A CB 1.413 20.477 19.000 0.107 0.000 1.319 39 A HN -0.041 nan 8.150 nan 0.000 0.494 40 D N -0.755 119.617 120.400 -0.047 0.000 2.269 40 D HA 0.476 5.117 4.640 0.001 0.000 0.244 40 D C 1.045 177.283 176.300 -0.103 0.000 0.992 40 D CA 0.247 54.206 54.000 -0.069 0.000 0.894 40 D CB 2.112 42.882 40.800 -0.051 0.000 1.248 40 D HN 0.505 nan 8.370 nan 0.000 0.468 41 A N 1.261 124.020 122.820 -0.101 0.000 1.948 41 A HA -0.215 4.106 4.320 0.001 0.000 0.220 41 A C 2.076 179.570 177.584 -0.151 0.000 1.177 41 A CA 2.306 54.272 52.037 -0.118 0.000 0.636 41 A CB -0.585 18.374 19.000 -0.067 0.000 0.815 41 A HN 0.576 nan 8.150 nan 0.000 0.449 42 S N 0.248 115.879 115.700 -0.114 0.000 2.419 42 S HA -0.218 4.252 4.470 0.001 0.000 0.235 42 S C 1.298 175.835 174.600 -0.104 0.000 1.019 42 S CA 1.593 59.725 58.200 -0.113 0.000 0.982 42 S CB -0.615 62.537 63.200 -0.080 0.000 0.789 42 S HN 0.564 nan 8.310 nan 0.000 0.490 43 D N 1.242 121.595 120.400 -0.079 0.000 2.263 43 D HA -0.011 4.629 4.640 0.001 0.000 0.208 43 D C 1.592 177.894 176.300 0.003 0.000 0.971 43 D CA 0.665 54.676 54.000 0.017 0.000 0.867 43 D CB -0.289 40.601 40.800 0.150 0.000 0.929 43 D HN 0.378 nan 8.370 nan 0.000 0.492 44 L N 1.082 122.176 121.223 -0.214 0.000 2.376 44 L HA -0.050 4.291 4.340 0.001 0.000 0.219 44 L C 1.896 178.696 176.870 -0.117 0.000 1.133 44 L CA 0.765 55.458 54.840 -0.244 0.000 0.816 44 L CB -0.495 41.341 42.059 -0.372 0.000 0.933 44 L HN -0.040 nan 8.230 nan 0.000 0.449 45 N N -0.172 118.428 118.700 -0.166 0.000 2.381 45 N HA -0.088 4.653 4.740 0.001 0.000 0.182 45 N C 1.827 177.255 175.510 -0.138 0.000 1.025 45 N CA 1.165 54.106 53.050 -0.181 0.000 0.888 45 N CB 0.022 38.404 38.487 -0.175 0.000 0.965 45 N HN 0.358 nan 8.380 nan 0.000 0.438 46 A N -0.412 122.321 122.820 -0.144 0.000 2.121 46 A HA -0.047 4.274 4.320 0.001 0.000 0.218 46 A C 0.181 177.486 177.584 -0.465 0.000 1.154 46 A CA 0.792 52.625 52.037 -0.341 0.000 0.679 46 A CB -0.179 18.491 19.000 -0.550 0.000 0.795 46 A HN 0.209 nan 8.150 nan 0.000 0.458 47 Y N -1.552 118.706 120.300 -0.071 0.000 2.446 47 Y HA 0.392 4.942 4.550 0.000 0.000 0.338 47 Y C 0.672 176.462 175.900 -0.184 0.000 1.055 47 Y CA -1.039 57.003 58.100 -0.096 0.000 1.101 47 Y CB 1.331 39.783 38.460 -0.013 0.000 1.221 47 Y HN 0.051 nan 8.280 nan 0.000 0.460 48 D N 0.414 120.710 120.400 -0.173 0.000 2.327 48 D HA -0.009 4.631 4.640 0.001 0.000 0.205 48 D C -0.806 175.162 176.300 -0.553 0.000 0.989 48 D CA 1.116 54.849 54.000 -0.446 0.000 0.873 48 D CB 0.305 40.609 40.800 -0.827 0.000 0.955 48 D HN 0.324 nan 8.370 nan 0.000 0.515 49 Y N 0.376 120.608 120.300 -0.114 0.000 2.350 49 Y HA 0.504 5.054 4.550 0.000 0.000 0.338 49 Y C 0.099 175.813 175.900 -0.310 0.000 0.961 49 Y CA -0.681 57.165 58.100 -0.423 0.000 1.100 49 Y CB 1.381 39.265 38.460 -0.961 0.000 1.179 49 Y HN -0.321 nan 8.280 nan 0.000 0.454 50 L N 4.351 125.559 121.223 -0.025 0.000 2.354 50 L HA 0.688 5.029 4.340 0.001 0.000 0.264 50 L C -0.896 176.031 176.870 0.094 0.000 1.008 50 L CA -0.934 53.922 54.840 0.027 0.000 0.819 50 L CB 2.689 44.817 42.059 0.114 0.000 1.339 50 L HN 0.477 nan 8.230 nan 0.000 0.420 51 I N 2.952 123.609 120.570 0.144 0.000 2.466 51 I HA 0.380 4.551 4.170 0.001 0.000 0.289 51 I C -1.004 175.282 176.117 0.283 0.000 1.026 51 I CA -0.575 60.877 61.300 0.252 0.000 1.078 51 I CB 2.182 40.395 38.000 0.355 0.000 1.249 51 I HN 0.241 nan 8.210 nan 0.000 0.429 52 I N 5.054 125.687 120.570 0.104 0.000 2.362 52 I HA 0.479 4.650 4.170 0.001 0.000 0.289 52 I C 0.534 176.541 176.117 -0.183 0.000 0.994 52 I CA -0.493 60.824 61.300 0.028 0.000 1.158 52 I CB 1.251 39.089 38.000 -0.270 0.000 1.315 52 I HN 0.606 nan 8.210 nan 0.000 0.451 53 G N 4.596 113.197 108.800 -0.331 0.000 2.470 53 G HA2 0.566 4.527 3.960 0.001 0.000 0.320 53 G HA3 0.566 4.527 3.960 0.001 0.000 0.320 53 G C -1.341 173.279 174.900 -0.465 0.000 1.245 53 G CA -0.388 43.883 45.100 -1.381 0.000 0.935 53 G HN 0.667 nan 8.290 nan 0.000 0.476 54 C N 4.957 123.966 119.300 -0.485 0.000 2.871 54 C HA 0.739 5.199 4.460 0.001 0.000 0.378 54 C C -2.585 172.317 174.990 -0.146 0.000 1.052 54 C CA -1.374 57.530 59.018 -0.189 0.000 1.250 54 C CB 1.981 29.463 27.740 -0.430 0.000 1.689 54 C HN 0.622 nan 8.230 nan 0.000 0.506 55 P HA 0.374 nan 4.420 nan 0.000 0.278 55 P C -0.769 176.547 177.300 0.027 0.000 1.258 55 P CA 0.149 63.260 63.100 0.017 0.000 0.811 55 P CB 0.999 32.826 31.700 0.211 0.000 1.063 56 T N 1.441 115.907 114.554 -0.148 0.000 2.795 56 T HA 0.386 4.737 4.350 0.001 0.000 0.282 56 T C -0.750 173.724 174.700 -0.376 0.000 0.980 56 T CA 0.063 62.065 62.100 -0.164 0.000 1.012 56 T CB 0.385 69.118 68.868 -0.225 0.000 0.936 56 T HN 0.366 nan 8.240 nan 0.000 0.457 57 W N 1.012 122.220 121.300 -0.154 0.000 2.902 57 W HA 0.410 5.071 4.660 0.001 0.000 0.346 57 W C -0.053 176.360 176.519 -0.176 0.000 1.139 57 W CA -0.779 56.463 57.345 -0.173 0.000 1.139 57 W CB 0.753 30.158 29.460 -0.093 0.000 1.439 57 W HN 0.566 nan 8.180 nan 0.000 0.558 58 N N 0.603 119.334 118.700 0.052 0.000 2.699 58 N HA -0.175 4.565 4.740 0.001 0.000 0.256 58 N C -0.624 174.886 175.510 0.000 0.000 0.993 58 N CA 1.425 54.506 53.050 0.052 0.000 0.759 58 N CB -1.651 36.914 38.487 0.130 0.000 0.906 58 N HN 0.515 nan 8.380 nan 0.000 0.541 59 V N -2.238 117.616 119.914 -0.099 0.000 6.104 59 V HA -0.164 3.956 4.120 0.001 0.000 0.260 59 V C 1.440 177.539 176.094 0.008 0.000 0.610 59 V CA 1.705 64.019 62.300 0.022 0.000 0.645 59 V CB -1.858 30.044 31.823 0.132 0.000 0.494 59 V HN 1.296 nan 8.190 nan 0.000 0.545 60 G N 0.227 109.003 108.800 -0.040 0.000 2.132 60 G HA2 -0.184 3.776 3.960 0.001 0.000 0.234 60 G HA3 -0.184 3.776 3.960 0.001 0.000 0.234 60 G C -0.135 174.743 174.900 -0.036 0.000 0.989 60 G CA 0.295 45.377 45.100 -0.029 0.000 0.676 60 G HN 0.795 nan 8.290 nan 0.000 0.522 61 E N -0.460 119.727 120.200 -0.022 0.000 2.232 61 E HA 0.629 4.979 4.350 0.001 0.000 0.264 61 E C 0.917 177.525 176.600 0.013 0.000 0.973 61 E CA -0.846 55.549 56.400 -0.009 0.000 0.849 61 E CB 1.386 31.104 29.700 0.030 0.000 1.198 61 E HN 0.282 nan 8.360 nan 0.000 0.407 62 L N 1.325 122.546 121.223 -0.003 0.000 2.464 62 L HA 0.065 4.405 4.340 0.001 0.000 0.264 62 L C 1.127 178.072 176.870 0.126 0.000 1.199 62 L CA -0.251 54.616 54.840 0.045 0.000 0.818 62 L CB 0.248 42.325 42.059 0.030 0.000 1.102 62 L HN 0.314 nan 8.230 nan 0.000 0.473 63 Q N 1.131 121.047 119.800 0.192 0.000 2.349 63 Q HA -0.049 4.291 4.340 0.001 0.000 0.287 63 Q C 1.118 177.176 176.000 0.097 0.000 1.044 63 Q CA 0.567 56.466 55.803 0.159 0.000 0.918 63 Q CB 1.277 30.160 28.738 0.242 0.000 1.242 63 Q HN 0.844 nan 8.270 nan 0.000 0.405 64 S N 3.314 118.996 115.700 -0.030 0.000 2.374 64 S HA -0.197 4.273 4.470 0.001 0.000 0.227 64 S C 0.949 175.536 174.600 -0.021 0.000 1.037 64 S CA 1.731 59.909 58.200 -0.036 0.000 1.024 64 S CB -0.071 63.072 63.200 -0.096 0.000 0.861 64 S HN 0.730 nan 8.310 nan 0.000 0.456 65 D N 0.377 120.742 120.400 -0.058 0.000 2.178 65 D HA -0.059 4.581 4.640 0.001 0.000 0.202 65 D C 1.479 177.685 176.300 -0.157 0.000 0.974 65 D CA 0.964 54.873 54.000 -0.151 0.000 0.841 65 D CB -0.351 40.303 40.800 -0.244 0.000 0.953 65 D HN 0.615 nan 8.370 nan 0.000 0.478 66 W N 1.411 122.714 121.300 0.004 0.000 2.388 66 W HA -0.109 4.552 4.660 0.001 0.000 0.294 66 W C 2.517 179.080 176.519 0.074 0.000 1.212 66 W CA 0.476 57.847 57.345 0.044 0.000 1.271 66 W CB -0.028 29.460 29.460 0.047 0.000 1.126 66 W HN -0.052 nan 8.180 nan 0.000 0.535 67 E N 0.044 120.387 120.200 0.239 0.000 2.153 67 E HA -0.118 4.232 4.350 0.001 0.000 0.194 67 E C 2.361 179.039 176.600 0.131 0.000 0.988 67 E CA 1.806 58.288 56.400 0.137 0.000 0.811 67 E CB -0.763 28.965 29.700 0.047 0.000 0.746 67 E HN 0.132 nan 8.360 nan 0.000 0.466 68 G N 0.364 109.210 108.800 0.077 0.000 2.408 68 G HA2 -0.209 3.752 3.960 0.001 0.000 0.217 68 G HA3 -0.209 3.752 3.960 0.001 0.000 0.217 68 G C 1.633 176.568 174.900 0.058 0.000 1.150 68 G CA 0.702 45.825 45.100 0.038 0.000 0.776 68 G HN 0.394 nan 8.290 nan 0.000 0.542 69 I N -1.344 119.270 120.570 0.073 0.000 3.603 69 I HA 0.177 4.348 4.170 0.001 0.000 0.297 69 I C 2.132 178.351 176.117 0.170 0.000 1.269 69 I CA -0.225 61.115 61.300 0.067 0.000 1.361 69 I CB 0.110 38.082 38.000 -0.046 0.000 1.063 69 I HN 0.234 nan 8.210 nan 0.000 0.448 70 Y N 1.851 122.229 120.300 0.130 0.000 2.062 70 Y HA -0.426 4.124 4.550 0.000 0.000 0.276 70 Y C 1.999 177.959 175.900 0.099 0.000 1.189 70 Y CA 2.389 60.575 58.100 0.143 0.000 1.130 70 Y CB -0.244 38.287 38.460 0.119 0.000 0.959 70 Y HN 0.263 nan 8.280 nan 0.000 0.499 71 D N -0.372 120.125 120.400 0.161 0.000 2.264 71 D HA -0.126 4.515 4.640 0.001 0.000 0.208 71 D C 1.427 177.726 176.300 -0.002 0.000 0.966 71 D CA 1.279 55.315 54.000 0.061 0.000 0.864 71 D CB -0.251 40.618 40.800 0.115 0.000 0.933 71 D HN 0.502 nan 8.370 nan 0.000 0.499 72 D N -0.074 120.332 120.400 0.010 0.000 2.323 72 D HA 0.011 4.652 4.640 0.001 0.000 0.209 72 D C 2.259 178.556 176.300 -0.004 0.000 0.973 72 D CA 0.018 54.017 54.000 -0.002 0.000 0.874 72 D CB 0.075 40.873 40.800 -0.004 0.000 0.930 72 D HN 0.255 nan 8.370 nan 0.000 0.521 73 L N 0.870 122.091 121.223 -0.003 0.000 2.127 73 L HA -0.163 4.177 4.340 0.001 0.000 0.211 73 L C 1.835 178.770 176.870 0.108 0.000 1.089 73 L CA 1.006 55.898 54.840 0.086 0.000 0.757 73 L CB -0.341 41.754 42.059 0.060 0.000 0.899 73 L HN -0.039 nan 8.230 nan 0.000 0.434 74 D N -0.125 120.286 120.400 0.017 0.000 2.228 74 D HA -0.173 4.467 4.640 0.001 0.000 0.203 74 D C 2.215 178.527 176.300 0.021 0.000 0.988 74 D CA 1.829 55.845 54.000 0.026 0.000 0.864 74 D CB 0.082 40.878 40.800 -0.006 0.000 0.928 74 D HN 0.431 nan 8.370 nan 0.000 0.469 75 S N -0.199 115.497 115.700 -0.007 0.000 2.562 75 S HA 0.029 4.500 4.470 0.001 0.000 0.221 75 S C 0.815 175.362 174.600 -0.089 0.000 0.975 75 S CA -0.264 57.913 58.200 -0.039 0.000 0.918 75 S CB 0.199 63.374 63.200 -0.042 0.000 0.772 75 S HN -0.125 nan 8.310 nan 0.000 0.531 76 V N 2.665 122.501 119.914 -0.130 0.000 2.644 76 V HA 0.385 4.506 4.120 0.001 0.000 0.295 76 V C -0.024 175.874 176.094 -0.327 0.000 1.053 76 V CA -0.935 61.154 62.300 -0.352 0.000 0.987 76 V CB 1.285 32.667 31.823 -0.735 0.000 1.006 76 V HN 0.420 nan 8.190 nan 0.000 0.472 77 N N 1.915 120.406 118.700 -0.350 0.000 2.500 77 N HA 0.348 5.088 4.740 0.001 0.000 0.236 77 N C -0.085 175.284 175.510 -0.235 0.000 1.022 77 N CA -0.213 52.724 53.050 -0.188 0.000 0.935 77 N CB 0.383 38.804 38.487 -0.109 0.000 1.147 77 N HN 0.484 nan 8.380 nan 0.000 0.512 78 F N 0.278 120.219 119.950 -0.016 0.000 2.776 78 F HA 0.246 4.773 4.527 0.001 0.000 0.300 78 F C 1.146 176.947 175.800 0.003 0.000 1.116 78 F CA -0.018 57.979 58.000 -0.005 0.000 1.375 78 F CB 0.043 39.046 39.000 0.006 0.000 1.109 78 F HN 0.367 nan 8.300 nan 0.000 0.585 79 Q N 0.759 120.651 119.800 0.153 0.000 2.269 79 Q HA 0.174 4.515 4.340 0.001 0.000 0.300 79 Q C 1.408 177.447 176.000 0.065 0.000 1.070 79 Q CA 0.974 56.833 55.803 0.093 0.000 0.957 79 Q CB 0.143 28.912 28.738 0.052 0.000 1.131 79 Q HN 0.608 nan 8.270 nan 0.000 0.377 80 G N 3.125 111.968 108.800 0.071 0.000 2.205 80 G HA2 -0.281 3.679 3.960 0.001 0.000 0.261 80 G HA3 -0.281 3.679 3.960 0.001 0.000 0.261 80 G C 0.146 175.073 174.900 0.044 0.000 0.980 80 G CA 0.361 45.490 45.100 0.048 0.000 0.632 80 G HN 0.484 nan 8.290 nan 0.000 0.533 81 K N 0.483 120.935 120.400 0.087 0.000 2.118 81 K HA 0.504 4.825 4.320 0.001 0.000 0.264 81 K C 0.151 176.840 176.600 0.149 0.000 1.000 81 K CA -0.304 56.030 56.287 0.078 0.000 0.929 81 K CB 0.951 33.551 32.500 0.166 0.000 1.021 81 K HN 0.147 nan 8.250 nan 0.000 0.463 82 K N 1.394 121.910 120.400 0.193 0.000 2.182 82 K HA 0.421 4.741 4.320 0.001 0.000 0.262 82 K C -0.956 175.829 176.600 0.308 0.000 0.957 82 K CA -0.720 55.759 56.287 0.320 0.000 0.842 82 K CB 1.827 34.640 32.500 0.523 0.000 1.099 82 K HN 0.180 nan 8.250 nan 0.000 0.438 83 V N 1.752 121.813 119.914 0.245 0.000 2.638 83 V HA 0.615 4.735 4.120 0.001 0.000 0.306 83 V C -0.698 175.420 176.094 0.040 0.000 1.052 83 V CA -0.894 61.463 62.300 0.095 0.000 0.885 83 V CB 1.713 33.501 31.823 -0.058 0.000 0.999 83 V HN 0.938 nan 8.190 nan 0.000 0.424 84 A N 3.818 126.658 122.820 0.033 0.000 2.354 84 A HA 0.978 5.298 4.320 0.001 0.000 0.321 84 A C -1.678 175.889 177.584 -0.028 0.000 1.125 84 A CA -0.473 51.648 52.037 0.140 0.000 0.799 84 A CB 1.326 20.453 19.000 0.213 0.000 1.293 84 A HN 0.718 nan 8.150 nan 0.000 0.452 85 Y N -0.570 119.952 120.300 0.370 0.000 2.576 85 Y HA 0.691 5.241 4.550 0.001 0.000 0.346 85 Y C -0.422 175.574 175.900 0.159 0.000 1.018 85 Y CA -0.772 57.439 58.100 0.185 0.000 1.050 85 Y CB 2.101 40.535 38.460 -0.044 0.000 1.280 85 Y HN 0.779 nan 8.280 nan 0.000 0.474 86 F N -1.090 118.839 119.950 -0.035 0.000 2.645 86 F HA 1.003 5.530 4.527 0.000 0.000 0.310 86 F C -0.677 174.984 175.800 -0.232 0.000 1.102 86 F CA -1.510 56.290 58.000 -0.332 0.000 0.952 86 F CB 1.662 40.372 39.000 -0.484 0.000 1.326 86 F HN 0.621 nan 8.300 nan 0.000 0.456 87 G N 0.212 108.855 108.800 -0.263 0.000 2.718 87 G HA2 0.760 4.721 3.960 0.001 0.000 0.295 87 G HA3 0.760 4.721 3.960 0.001 0.000 0.295 87 G C -2.220 172.540 174.900 -0.235 0.000 1.421 87 G CA -0.596 44.309 45.100 -0.324 0.000 0.902 87 G HN 1.123 nan 8.290 nan 0.000 0.501 88 A N -0.448 122.273 122.820 -0.166 0.000 2.324 88 A HA 1.020 5.341 4.320 0.001 0.000 0.330 88 A C 0.471 177.955 177.584 -0.166 0.000 1.165 88 A CA 0.110 52.085 52.037 -0.105 0.000 0.813 88 A CB 1.619 20.614 19.000 -0.009 0.000 1.197 88 A HN 2.088 nan 8.150 nan 0.000 0.484 89 G N -0.117 108.630 108.800 -0.087 0.000 2.606 89 G HA2 0.526 4.487 3.960 0.001 0.000 0.300 89 G HA3 0.526 4.487 3.960 0.001 0.000 0.300 89 G C -2.256 172.789 174.900 0.242 0.000 1.360 89 G CA -0.167 44.914 45.100 -0.031 0.000 0.783 89 G HN 0.789 nan 8.290 nan 0.000 0.484 90 D N -0.684 119.922 120.400 0.343 0.000 2.479 90 D HA 0.192 4.832 4.640 0.001 0.000 0.246 90 D C 1.117 177.526 176.300 0.181 0.000 1.336 90 D CA -0.535 53.608 54.000 0.239 0.000 0.967 90 D CB 1.551 42.472 40.800 0.202 0.000 1.275 90 D HN 0.481 nan 8.370 nan 0.000 0.577 91 Q N 1.883 121.544 119.800 -0.232 0.000 2.378 91 Q HA -0.014 4.326 4.340 0.001 0.000 0.205 91 Q C 0.586 176.480 176.000 -0.177 0.000 0.954 91 Q CA 0.766 56.224 55.803 -0.575 0.000 0.901 91 Q CB 0.224 28.322 28.738 -1.067 0.000 0.981 91 Q HN 0.300 nan 8.270 nan 0.000 0.483 92 V N 1.123 120.976 119.914 -0.102 0.000 2.426 92 V HA -0.010 4.110 4.120 0.001 0.000 0.242 92 V C 2.395 178.417 176.094 -0.120 0.000 1.036 92 V CA 1.716 63.967 62.300 -0.082 0.000 1.044 92 V CB -0.746 31.040 31.823 -0.062 0.000 0.688 92 V HN 0.552 nan 8.190 nan 0.000 0.462 93 G N -1.416 107.301 108.800 -0.139 0.000 2.448 93 G HA2 -0.167 3.793 3.960 0.001 0.000 0.218 93 G HA3 -0.167 3.793 3.960 0.001 0.000 0.218 93 G C 0.610 175.012 174.900 -0.831 0.000 1.135 93 G CA 0.545 45.385 45.100 -0.434 0.000 0.784 93 G HN 0.584 nan 8.290 nan 0.000 0.543 94 Y N -0.161 120.143 120.300 0.006 0.000 2.501 94 Y HA 0.403 4.953 4.550 0.001 0.000 0.331 94 Y C 1.575 177.528 175.900 0.089 0.000 0.950 94 Y CA -0.590 57.533 58.100 0.038 0.000 1.120 94 Y CB 0.752 39.230 38.460 0.029 0.000 1.154 94 Y HN 0.084 nan 8.280 nan 0.000 0.630 95 S N 0.210 115.964 115.700 0.091 0.000 2.420 95 S HA -0.181 4.289 4.470 0.001 0.000 0.237 95 S C 1.387 176.119 174.600 0.219 0.000 1.023 95 S CA 2.113 60.395 58.200 0.137 0.000 0.991 95 S CB 0.010 63.241 63.200 0.052 0.000 0.792 95 S HN 0.556 nan 8.310 nan 0.000 0.488 96 D N 0.436 120.942 120.400 0.177 0.000 2.339 96 D HA 0.140 4.781 4.640 0.001 0.000 0.217 96 D C 0.035 176.446 176.300 0.185 0.000 1.050 96 D CA 0.298 54.399 54.000 0.169 0.000 0.856 96 D CB -0.070 40.796 40.800 0.109 0.000 0.922 96 D HN 0.474 nan 8.370 nan 0.000 0.518 97 N N -0.120 118.713 118.700 0.222 0.000 2.547 97 N HA 0.057 4.798 4.740 0.001 0.000 0.285 97 N C -0.818 174.795 175.510 0.172 0.000 1.600 97 N CA -0.386 52.760 53.050 0.160 0.000 0.872 97 N CB 0.567 39.133 38.487 0.131 0.000 1.412 97 N HN -0.096 nan 8.380 nan 0.000 0.489 98 F N 2.637 122.604 119.950 0.027 0.000 2.502 98 F HA 0.112 4.639 4.527 0.001 0.000 0.371 98 F C 0.858 176.552 175.800 -0.175 0.000 1.083 98 F CA 0.276 58.232 58.000 -0.074 0.000 1.174 98 F CB 0.310 39.231 39.000 -0.132 0.000 1.096 98 F HN 0.209 nan 8.300 nan 0.000 0.545 99 Q N 2.988 122.408 119.800 -0.635 0.000 2.481 99 Q HA -0.291 4.049 4.340 0.001 0.000 0.258 99 Q C 0.934 176.716 176.000 -0.363 0.000 0.961 99 Q CA 1.201 56.604 55.803 -0.667 0.000 1.121 99 Q CB -1.767 26.331 28.738 -1.066 0.000 1.503 99 Q HN 0.759 nan 8.270 nan 0.000 0.544 100 D N 0.013 120.285 120.400 -0.214 0.000 2.158 100 D HA -0.127 4.513 4.640 0.001 0.000 0.197 100 D C 1.761 177.961 176.300 -0.167 0.000 0.995 100 D CA 1.678 55.594 54.000 -0.141 0.000 0.846 100 D CB -0.097 40.656 40.800 -0.077 0.000 0.941 100 D HN 0.549 nan 8.370 nan 0.000 0.456 101 A N 0.837 123.547 122.820 -0.184 0.000 1.902 101 A HA -0.200 4.120 4.320 0.001 0.000 0.217 101 A C 2.215 179.658 177.584 -0.235 0.000 1.181 101 A CA 1.890 53.821 52.037 -0.177 0.000 0.623 101 A CB -0.709 18.202 19.000 -0.148 0.000 0.818 101 A HN 0.302 nan 8.150 nan 0.000 0.443 102 M N -0.068 119.363 119.600 -0.281 0.000 2.108 102 M HA -0.111 4.369 4.480 0.001 0.000 0.261 102 M C 1.954 178.045 176.300 -0.348 0.000 1.066 102 M CA 2.179 57.288 55.300 -0.319 0.000 1.107 102 M CB -0.444 31.954 32.600 -0.338 0.000 1.356 102 M HN 0.332 nan 8.290 nan 0.000 0.406 103 G N 0.372 109.010 108.800 -0.269 0.000 2.402 103 G HA2 -0.126 3.834 3.960 0.001 0.000 0.216 103 G HA3 -0.126 3.834 3.960 0.001 0.000 0.216 103 G C 1.417 176.196 174.900 -0.202 0.000 1.162 103 G CA 0.962 45.927 45.100 -0.226 0.000 0.777 103 G HN 0.533 nan 8.290 nan 0.000 0.539 104 I N 0.319 120.793 120.570 -0.161 0.000 2.252 104 I HA -0.096 4.075 4.170 0.001 0.000 0.245 104 I C 2.689 178.768 176.117 -0.063 0.000 1.102 104 I CA 0.584 61.829 61.300 -0.093 0.000 1.385 104 I CB -0.133 37.807 38.000 -0.100 0.000 1.064 104 I HN 0.120 nan 8.210 nan 0.000 0.414 105 L N 0.151 121.292 121.223 -0.137 0.000 2.017 105 L HA -0.210 4.130 4.340 0.001 0.000 0.208 105 L C 2.720 179.471 176.870 -0.197 0.000 1.073 105 L CA 1.291 56.053 54.840 -0.129 0.000 0.745 105 L CB -0.662 41.238 42.059 -0.266 0.000 0.894 105 L HN 0.309 nan 8.230 nan 0.000 0.432 106 E N 0.578 120.494 120.200 -0.473 0.000 2.110 106 E HA -0.288 4.063 4.350 0.001 0.000 0.193 106 E C 1.949 178.374 176.600 -0.292 0.000 0.988 106 E CA 1.511 57.493 56.400 -0.696 0.000 0.804 106 E CB 0.086 29.154 29.700 -1.055 0.000 0.745 106 E HN 0.499 nan 8.360 nan 0.000 0.458 107 E N 0.270 120.351 120.200 -0.198 0.000 2.077 107 E HA -0.228 4.123 4.350 0.001 0.000 0.193 107 E C 2.090 178.645 176.600 -0.075 0.000 0.989 107 E CA 1.461 57.802 56.400 -0.098 0.000 0.800 107 E CB -0.001 29.668 29.700 -0.052 0.000 0.746 107 E HN -0.043 nan 8.360 nan 0.000 0.452 108 K N 0.921 121.282 120.400 -0.065 0.000 2.002 108 K HA -0.108 4.212 4.320 0.001 0.000 0.209 108 K C 1.934 178.425 176.600 -0.180 0.000 1.048 108 K CA 1.551 57.782 56.287 -0.093 0.000 0.930 108 K CB -0.387 32.043 32.500 -0.115 0.000 0.714 108 K HN 0.178 nan 8.250 nan 0.000 0.438 109 I N 0.971 121.388 120.570 -0.255 0.000 2.315 109 I HA -0.262 3.908 4.170 0.001 0.000 0.248 109 I C 2.297 178.210 176.117 -0.340 0.000 1.117 109 I CA 1.409 62.401 61.300 -0.513 0.000 1.404 109 I CB -0.470 37.171 38.000 -0.598 0.000 1.071 109 I HN 0.345 nan 8.210 nan 0.000 0.419 110 S N 0.644 116.257 115.700 -0.146 0.000 2.382 110 S HA -0.192 4.278 4.470 0.001 0.000 0.228 110 S C 2.154 176.732 174.600 -0.036 0.000 1.027 110 S CA 1.334 59.504 58.200 -0.049 0.000 0.991 110 S CB -0.811 62.386 63.200 -0.004 0.000 0.823 110 S HN 0.549 nan 8.310 nan 0.000 0.469 111 S N 1.806 117.478 115.700 -0.048 0.000 2.469 111 S HA 0.124 4.594 4.470 0.001 0.000 0.238 111 S C 1.576 176.176 174.600 0.001 0.000 0.998 111 S CA 0.729 58.920 58.200 -0.016 0.000 0.957 111 S CB -0.827 62.363 63.200 -0.016 0.000 0.764 111 S HN 0.585 nan 8.310 nan 0.000 0.514 112 L N 0.840 122.056 121.223 -0.012 0.000 2.612 112 L HA 0.359 4.700 4.340 0.001 0.000 0.230 112 L C 1.704 178.644 176.870 0.117 0.000 1.140 112 L CA 0.338 55.220 54.840 0.071 0.000 0.896 112 L CB -0.386 41.753 42.059 0.133 0.000 1.065 112 L HN 0.609 nan 8.230 nan 0.000 0.447 113 G N -0.257 108.589 108.800 0.077 0.000 2.168 113 G HA2 -0.239 3.721 3.960 0.001 0.000 0.197 113 G HA3 -0.239 3.721 3.960 0.001 0.000 0.197 113 G C 0.268 175.237 174.900 0.115 0.000 0.997 113 G CA 0.172 45.329 45.100 0.097 0.000 0.658 113 G HN 0.402 nan 8.290 nan 0.000 0.513 114 S N -0.887 114.874 115.700 0.102 0.000 2.713 114 S HA 0.742 5.212 4.470 0.001 0.000 0.283 114 S C -0.124 174.547 174.600 0.118 0.000 1.161 114 S CA -0.359 57.918 58.200 0.128 0.000 0.999 114 S CB 2.178 65.449 63.200 0.118 0.000 1.039 114 S HN 0.569 nan 8.310 nan 0.000 0.548 115 Q N 0.427 120.317 119.800 0.149 0.000 2.322 115 Q HA 0.360 4.700 4.340 0.001 0.000 0.265 115 Q C -1.109 175.011 176.000 0.199 0.000 0.985 115 Q CA -0.478 55.425 55.803 0.167 0.000 0.849 115 Q CB 1.183 30.025 28.738 0.174 0.000 1.274 115 Q HN 0.757 nan 8.270 nan 0.000 0.449 116 T N 3.117 117.795 114.554 0.208 0.000 2.884 116 T HA 0.383 4.733 4.350 0.001 0.000 0.298 116 T C -0.086 174.726 174.700 0.187 0.000 0.998 116 T CA -0.442 61.782 62.100 0.207 0.000 1.124 116 T CB 0.719 69.659 68.868 0.120 0.000 0.931 116 T HN 0.491 nan 8.240 nan 0.000 0.531 117 V N -0.347 119.650 119.914 0.139 0.000 3.074 117 V HA 0.991 5.112 4.120 0.001 0.000 0.314 117 V C 0.677 176.787 176.094 0.027 0.000 1.117 117 V CA -0.397 61.974 62.300 0.118 0.000 1.014 117 V CB 1.203 33.081 31.823 0.093 0.000 1.057 117 V HN 1.119 nan 8.190 nan 0.000 0.438 118 G N -0.077 108.770 108.800 0.079 0.000 2.140 118 G HA2 -0.206 3.754 3.960 0.001 0.000 0.211 118 G HA3 -0.206 3.754 3.960 0.001 0.000 0.211 118 G C -0.336 174.828 174.900 0.440 0.000 1.013 118 G CA 0.076 45.277 45.100 0.167 0.000 0.705 118 G HN 1.177 nan 8.290 nan 0.000 0.508 119 Y N -0.652 119.871 120.300 0.372 0.000 2.788 119 Y HA 0.359 4.910 4.550 0.001 0.000 0.341 119 Y C 1.000 177.218 175.900 0.529 0.000 1.258 119 Y CA 0.524 58.852 58.100 0.381 0.000 1.503 119 Y CB 0.513 39.110 38.460 0.229 0.000 1.325 119 Y HN 0.332 nan 8.280 nan 0.000 0.614 120 W N 6.013 127.556 121.300 0.405 0.000 2.839 120 W HA 0.310 4.971 4.660 0.001 0.000 0.334 120 W C -2.893 173.830 176.519 0.341 0.000 1.064 120 W CA -2.457 55.101 57.345 0.356 0.000 1.236 120 W CB 2.484 32.109 29.460 0.274 0.000 1.405 120 W HN 0.333 nan 8.180 nan 0.000 0.478 121 P HA 0.057 nan 4.420 nan 0.000 0.274 121 P C 0.644 177.952 177.300 0.013 0.000 1.237 121 P CA 0.133 63.155 63.100 -0.130 0.000 0.793 121 P CB 1.235 32.800 31.700 -0.225 0.000 0.977 122 I N -2.629 117.955 120.570 0.023 0.000 3.793 122 I HA 0.210 4.380 4.170 0.001 0.000 0.315 122 I C 0.085 176.426 176.117 0.374 0.000 1.275 122 I CA -0.015 61.381 61.300 0.161 0.000 1.214 122 I CB -0.461 37.474 38.000 -0.108 0.000 1.018 122 I HN 0.027 nan 8.210 nan 0.000 0.439 123 E N 2.226 122.546 120.200 0.200 0.000 2.414 123 E HA 0.359 4.710 4.350 0.001 0.000 0.263 123 E C 1.145 177.855 176.600 0.184 0.000 1.000 123 E CA 1.368 57.852 56.400 0.141 0.000 0.914 123 E CB 0.610 30.326 29.700 0.026 0.000 0.948 123 E HN 0.503 nan 8.360 nan 0.000 0.444 124 G N 1.569 110.429 108.800 0.101 0.000 2.213 124 G HA2 -0.270 3.690 3.960 0.001 0.000 0.236 124 G HA3 -0.270 3.690 3.960 0.001 0.000 0.236 124 G C -0.298 174.553 174.900 -0.082 0.000 0.991 124 G CA -0.103 44.976 45.100 -0.035 0.000 0.629 124 G HN 0.394 nan 8.290 nan 0.000 0.517 125 Y N 0.395 120.829 120.300 0.223 0.000 2.534 125 Y HA 0.663 5.214 4.550 0.000 0.000 0.329 125 Y C 0.038 176.058 175.900 0.200 0.000 1.154 125 Y CA -0.696 57.581 58.100 0.294 0.000 1.192 125 Y CB 1.724 40.568 38.460 0.640 0.000 1.275 125 Y HN 0.090 nan 8.280 nan 0.000 0.491 126 D N 1.207 121.805 120.400 0.330 0.000 2.686 126 D HA 0.486 5.127 4.640 0.001 0.000 0.249 126 D C -1.593 174.806 176.300 0.165 0.000 1.260 126 D CA -0.301 53.770 54.000 0.118 0.000 0.910 126 D CB 0.591 41.406 40.800 0.025 0.000 1.323 126 D HN 0.329 nan 8.370 nan 0.000 0.561 127 F N 1.645 121.598 119.950 0.005 0.000 2.713 127 F HA 0.514 5.042 4.527 0.001 0.000 0.311 127 F C -0.060 175.761 175.800 0.034 0.000 1.141 127 F CA -0.909 57.085 58.000 -0.009 0.000 0.939 127 F CB 0.700 39.707 39.000 0.012 0.000 1.325 127 F HN 0.046 nan 8.300 nan 0.000 0.453 128 N N -0.180 118.590 118.700 0.118 0.000 2.349 128 N HA 0.106 4.847 4.740 0.001 0.000 0.180 128 N C -0.470 175.115 175.510 0.125 0.000 1.024 128 N CA 0.779 53.840 53.050 0.019 0.000 0.869 128 N CB 0.193 38.707 38.487 0.044 0.000 1.022 128 N HN 0.599 nan 8.380 nan 0.000 0.433 129 E N -0.240 120.165 120.200 0.341 0.000 2.408 129 E HA 0.428 4.779 4.350 0.001 0.000 0.275 129 E C -1.253 175.597 176.600 0.418 0.000 0.935 129 E CA -0.450 56.146 56.400 0.327 0.000 0.775 129 E CB 2.732 32.539 29.700 0.179 0.000 1.277 129 E HN -0.073 nan 8.360 nan 0.000 0.455 130 S N 0.489 116.371 115.700 0.303 0.000 2.543 130 S HA 0.271 4.742 4.470 0.001 0.000 0.273 130 S C -0.229 174.424 174.600 0.088 0.000 1.152 130 S CA -0.580 57.718 58.200 0.164 0.000 0.910 130 S CB 1.056 64.311 63.200 0.090 0.000 1.105 130 S HN 0.448 nan 8.310 nan 0.000 0.465 131 K N 2.126 122.539 120.400 0.022 0.000 2.459 131 K HA 0.177 4.497 4.320 0.001 0.000 0.193 131 K C 1.239 177.823 176.600 -0.027 0.000 1.030 131 K CA 0.731 57.014 56.287 -0.006 0.000 1.026 131 K CB 0.080 32.558 32.500 -0.036 0.000 0.809 131 K HN 0.574 nan 8.250 nan 0.000 0.504 132 A N 1.114 123.921 122.820 -0.022 0.000 2.415 132 A HA 0.162 4.482 4.320 0.001 0.000 0.248 132 A C 0.225 177.861 177.584 0.087 0.000 1.299 132 A CA -0.135 51.894 52.037 -0.014 0.000 0.899 132 A CB 0.337 19.295 19.000 -0.071 0.000 0.997 132 A HN -0.035 nan 8.150 nan 0.000 0.506 133 V N 0.373 120.319 119.914 0.053 0.000 2.483 133 V HA 0.571 4.692 4.120 0.001 0.000 0.295 133 V C 0.093 176.212 176.094 0.041 0.000 1.035 133 V CA -0.624 61.687 62.300 0.017 0.000 0.896 133 V CB 1.621 33.428 31.823 -0.027 0.000 0.986 133 V HN 0.546 nan 8.190 nan 0.000 0.447 134 R N 3.947 124.485 120.500 0.062 0.000 2.522 134 R HA 0.342 4.682 4.340 0.001 0.000 0.283 134 R C 0.026 176.336 176.300 0.016 0.000 1.074 134 R CA -0.480 55.657 56.100 0.061 0.000 0.925 134 R CB 0.814 31.195 30.300 0.136 0.000 1.205 134 R HN 0.788 nan 8.270 nan 0.000 0.436 135 N N 3.209 121.901 118.700 -0.014 0.000 2.721 135 N HA -0.273 4.468 4.740 0.001 0.000 0.249 135 N C -0.810 174.673 175.510 -0.045 0.000 1.072 135 N CA 1.484 54.509 53.050 -0.042 0.000 0.710 135 N CB -1.154 37.285 38.487 -0.080 0.000 0.993 135 N HN 0.973 nan 8.380 nan 0.000 0.547 136 N N -1.448 117.228 118.700 -0.041 0.000 2.747 136 N HA -0.240 4.500 4.740 0.001 0.000 0.249 136 N C -1.320 174.144 175.510 -0.076 0.000 1.107 136 N CA 1.550 54.563 53.050 -0.062 0.000 0.707 136 N CB -0.484 37.969 38.487 -0.056 0.000 1.054 136 N HN 0.745 nan 8.380 nan 0.000 0.555 137 Q N -0.662 119.109 119.800 -0.047 0.000 2.451 137 Q HA 0.435 4.775 4.340 0.001 0.000 0.281 137 Q C -0.841 175.180 176.000 0.034 0.000 1.099 137 Q CA -0.688 55.120 55.803 0.010 0.000 0.806 137 Q CB 1.137 29.965 28.738 0.149 0.000 1.419 137 Q HN 0.059 nan 8.270 nan 0.000 0.427 138 F N 0.521 120.576 119.950 0.175 0.000 2.389 138 F HA 0.043 4.571 4.527 0.001 0.000 0.337 138 F C 1.459 177.359 175.800 0.167 0.000 1.112 138 F CA -0.488 57.567 58.000 0.091 0.000 1.192 138 F CB 1.000 40.021 39.000 0.036 0.000 1.185 138 F HN 0.433 nan 8.300 nan 0.000 0.552 139 V N 0.180 120.235 119.914 0.235 0.000 3.444 139 V HA 0.374 4.494 4.120 0.001 0.000 0.271 139 V C 0.662 176.729 176.094 -0.045 0.000 1.188 139 V CA 1.163 63.439 62.300 -0.041 0.000 1.168 139 V CB -1.280 30.439 31.823 -0.173 0.000 0.810 139 V HN 0.825 nan 8.190 nan 0.000 0.500 140 G N -0.677 108.184 108.800 0.101 0.000 2.488 140 G HA2 0.469 4.429 3.960 0.001 0.000 0.301 140 G HA3 0.469 4.429 3.960 0.001 0.000 0.301 140 G C -1.669 173.096 174.900 -0.224 0.000 1.339 140 G CA -0.605 44.556 45.100 0.100 0.000 0.803 140 G HN 0.250 nan 8.290 nan 0.000 0.482 141 L N 1.443 122.201 121.223 -0.775 0.000 2.433 141 L HA 0.636 4.976 4.340 0.001 0.000 0.275 141 L C 0.743 177.138 176.870 -0.792 0.000 1.128 141 L CA -0.132 53.953 54.840 -1.257 0.000 0.875 141 L CB 0.207 40.996 42.059 -2.117 0.000 1.171 141 L HN 0.893 nan 8.230 nan 0.000 0.463 142 A N 7.150 129.514 122.820 -0.760 0.000 2.260 142 A HA 0.607 4.928 4.320 0.001 0.000 0.312 142 A C -0.418 177.001 177.584 -0.275 0.000 1.321 142 A CA -0.586 51.004 52.037 -0.745 0.000 0.928 142 A CB -0.084 17.997 19.000 -1.531 0.000 1.158 142 A HN 0.596 nan 8.150 nan 0.000 0.542 143 I N 2.033 122.472 120.570 -0.218 0.000 2.525 143 I HA 0.419 4.590 4.170 0.001 0.000 0.301 143 I C -0.580 175.578 176.117 0.068 0.000 0.992 143 I CA -0.394 60.879 61.300 -0.046 0.000 1.162 143 I CB 1.894 39.846 38.000 -0.081 0.000 1.332 143 I HN 0.633 nan 8.210 nan 0.000 0.458 144 D N 4.638 125.117 120.400 0.132 0.000 2.330 144 D HA 0.174 4.815 4.640 0.001 0.000 0.249 144 D C 0.483 176.830 176.300 0.079 0.000 1.306 144 D CA -0.191 53.907 54.000 0.162 0.000 0.956 144 D CB 1.094 42.056 40.800 0.270 0.000 1.261 144 D HN 0.344 nan 8.370 nan 0.000 0.544 145 E N 1.429 121.661 120.200 0.054 0.000 2.371 145 E HA -0.055 4.296 4.350 0.001 0.000 0.194 145 E C 0.648 177.268 176.600 0.033 0.000 1.012 145 E CA 0.467 56.888 56.400 0.034 0.000 0.860 145 E CB 0.542 30.260 29.700 0.030 0.000 0.811 145 E HN 0.549 nan 8.360 nan 0.000 0.502 146 D N 0.752 121.176 120.400 0.040 0.000 2.123 146 D HA -0.062 4.578 4.640 0.001 0.000 0.200 146 D C 1.343 177.658 176.300 0.024 0.000 0.976 146 D CA 0.869 54.889 54.000 0.033 0.000 0.831 146 D CB 0.073 40.896 40.800 0.039 0.000 0.974 146 D HN 0.173 nan 8.370 nan 0.000 0.469 147 N N -0.149 118.566 118.700 0.025 0.000 2.332 147 N HA 0.037 4.777 4.740 0.001 0.000 0.190 147 N C 0.187 175.698 175.510 0.002 0.000 1.117 147 N CA 0.185 53.239 53.050 0.006 0.000 0.883 147 N CB 0.835 39.316 38.487 -0.009 0.000 1.089 147 N HN 0.193 nan 8.380 nan 0.000 0.480 148 Q N 0.607 120.414 119.800 0.012 0.000 2.563 148 Q HA 0.216 4.556 4.340 0.001 0.000 0.367 148 Q C -1.972 174.031 176.000 0.005 0.000 0.845 148 Q CA -1.235 54.567 55.803 -0.002 0.000 1.077 148 Q CB 1.612 30.336 28.738 -0.022 0.000 1.409 148 Q HN 0.118 nan 8.270 nan 0.000 0.396 149 P HA -0.193 nan 4.420 nan 0.000 0.218 149 P C 0.382 177.683 177.300 0.003 0.000 1.148 149 P CA 1.183 64.288 63.100 0.007 0.000 0.822 149 P CB 0.405 32.110 31.700 0.008 0.000 0.784 150 D N -0.466 119.934 120.400 0.001 0.000 2.310 150 D HA -0.013 4.628 4.640 0.001 0.000 0.212 150 D C 1.933 178.235 176.300 0.004 0.000 0.965 150 D CA 0.698 54.699 54.000 0.001 0.000 0.879 150 D CB -0.069 40.730 40.800 -0.001 0.000 0.921 150 D HN 0.288 nan 8.370 nan 0.000 0.510 151 L N 0.062 121.287 121.223 0.003 0.000 2.477 151 L HA -0.003 4.337 4.340 0.001 0.000 0.220 151 L C 2.300 179.182 176.870 0.021 0.000 1.106 151 L CA 0.345 55.193 54.840 0.014 0.000 0.851 151 L CB -0.268 41.791 42.059 0.000 0.000 0.994 151 L HN -0.101 nan 8.230 nan 0.000 0.462 152 T N 0.464 115.020 114.554 0.003 0.000 2.607 152 T HA -0.301 4.049 4.350 0.001 0.000 0.267 152 T C 1.847 176.532 174.700 -0.024 0.000 1.049 152 T CA 2.101 64.190 62.100 -0.018 0.000 1.162 152 T CB -0.158 68.696 68.868 -0.024 0.000 0.863 152 T HN 0.257 nan 8.240 nan 0.000 0.424 153 K N 1.233 121.625 120.400 -0.013 0.000 2.034 153 K HA -0.257 4.063 4.320 0.001 0.000 0.214 153 K C 2.194 178.795 176.600 0.000 0.000 1.051 153 K CA 2.192 58.471 56.287 -0.013 0.000 0.931 153 K CB -0.346 32.151 32.500 -0.006 0.000 0.715 153 K HN 0.221 nan 8.250 nan 0.000 0.446 154 N N -0.134 118.582 118.700 0.027 0.000 2.166 154 N HA -0.102 4.638 4.740 0.001 0.000 0.186 154 N C 1.695 177.268 175.510 0.105 0.000 1.019 154 N CA 1.302 54.390 53.050 0.064 0.000 0.856 154 N CB 0.054 38.589 38.487 0.080 0.000 0.993 154 N HN 0.214 nan 8.380 nan 0.000 0.426 155 R N -0.150 120.405 120.500 0.091 0.000 2.081 155 R HA -0.029 4.311 4.340 0.001 0.000 0.235 155 R C 2.115 178.337 176.300 -0.131 0.000 1.131 155 R CA 1.352 57.490 56.100 0.063 0.000 0.960 155 R CB -0.326 29.965 30.300 -0.015 0.000 0.856 155 R HN 0.312 nan 8.270 nan 0.000 0.436 156 I N 1.000 121.503 120.570 -0.112 0.000 2.142 156 I HA -0.310 3.861 4.170 0.001 0.000 0.240 156 I C 2.127 178.238 176.117 -0.011 0.000 1.078 156 I CA 1.484 62.725 61.300 -0.097 0.000 1.343 156 I CB -0.240 37.695 38.000 -0.107 0.000 1.046 156 I HN 0.126 nan 8.210 nan 0.000 0.405 157 K N 0.169 120.564 120.400 -0.009 0.000 2.044 157 K HA -0.191 4.129 4.320 0.001 0.000 0.210 157 K C 2.088 178.705 176.600 0.030 0.000 1.049 157 K CA 2.124 58.405 56.287 -0.009 0.000 0.927 157 K CB -0.643 31.856 32.500 -0.001 0.000 0.713 157 K HN 0.350 nan 8.250 nan 0.000 0.443 158 T N 0.379 115.008 114.554 0.126 0.000 2.737 158 T HA -0.179 4.171 4.350 0.001 0.000 0.265 158 T C 1.362 176.213 174.700 0.251 0.000 1.038 158 T CA 1.303 63.538 62.100 0.224 0.000 1.144 158 T CB -0.334 68.785 68.868 0.419 0.000 0.866 158 T HN 0.426 nan 8.240 nan 0.000 0.434 159 W N 1.719 123.012 121.300 -0.011 0.000 2.355 159 W HA -0.142 4.518 4.660 0.000 0.000 0.309 159 W C 2.131 178.554 176.519 -0.160 0.000 1.206 159 W CA 0.565 57.851 57.345 -0.099 0.000 1.284 159 W CB -0.755 28.430 29.460 -0.458 0.000 1.145 159 W HN -0.048 nan 8.180 nan 0.000 0.502 160 V N 0.113 119.931 119.914 -0.160 0.000 2.287 160 V HA -0.351 3.769 4.120 0.001 0.000 0.248 160 V C 2.549 178.315 176.094 -0.548 0.000 1.053 160 V CA 2.298 64.255 62.300 -0.573 0.000 1.027 160 V CB -1.477 29.977 31.823 -0.615 0.000 0.646 160 V HN 0.345 nan 8.190 nan 0.000 0.447 161 S N -0.961 114.562 115.700 -0.295 0.000 2.370 161 S HA -0.317 4.153 4.470 0.001 0.000 0.226 161 S C 2.027 176.513 174.600 -0.191 0.000 1.033 161 S CA 2.205 60.280 58.200 -0.209 0.000 1.011 161 S CB -0.232 62.911 63.200 -0.095 0.000 0.852 161 S HN 0.708 nan 8.310 nan 0.000 0.457 162 Q N 0.078 119.780 119.800 -0.164 0.000 2.119 162 Q HA 0.074 4.414 4.340 0.001 0.000 0.201 162 Q C 2.276 178.106 176.000 -0.283 0.000 0.972 162 Q CA 1.287 57.005 55.803 -0.142 0.000 0.847 162 Q CB -0.196 28.531 28.738 -0.019 0.000 0.903 162 Q HN 0.499 nan 8.270 nan 0.000 0.433 163 L N 0.557 121.480 121.223 -0.500 0.000 2.056 163 L HA -0.216 4.124 4.340 0.001 0.000 0.207 163 L C 2.219 178.809 176.870 -0.467 0.000 1.078 163 L CA 1.217 55.658 54.840 -0.665 0.000 0.749 163 L CB -0.310 41.219 42.059 -0.882 0.000 0.901 163 L HN 0.233 nan 8.230 nan 0.000 0.433 164 K N -0.201 120.014 120.400 -0.308 0.000 2.071 164 K HA -0.255 4.065 4.320 0.001 0.000 0.217 164 K C 2.109 178.671 176.600 -0.062 0.000 1.054 164 K CA 2.182 58.413 56.287 -0.095 0.000 0.937 164 K CB -0.299 32.116 32.500 -0.142 0.000 0.719 164 K HN 0.341 nan 8.250 nan 0.000 0.454 165 S N 1.373 117.010 115.700 -0.105 0.000 2.359 165 S HA -0.166 4.304 4.470 0.001 0.000 0.223 165 S C 1.680 176.249 174.600 -0.052 0.000 1.039 165 S CA 1.288 59.451 58.200 -0.062 0.000 1.042 165 S CB -0.288 62.877 63.200 -0.059 0.000 0.915 165 S HN 0.298 nan 8.310 nan 0.000 0.439 166 E N 0.290 120.415 120.200 -0.124 0.000 2.338 166 E HA 0.021 4.371 4.350 0.001 0.000 0.197 166 E C 0.797 177.439 176.600 0.070 0.000 1.007 166 E CA 0.597 56.949 56.400 -0.080 0.000 0.849 166 E CB -0.152 29.414 29.700 -0.222 0.000 0.774 166 E HN 0.497 nan 8.360 nan 0.000 0.506 167 F N -0.045 119.742 119.950 -0.271 0.000 2.664 167 F HA 0.290 4.817 4.527 0.000 0.000 0.303 167 F C 1.446 176.944 175.800 -0.504 0.000 1.092 167 F CA -0.009 57.600 58.000 -0.653 0.000 1.305 167 F CB -0.008 38.705 39.000 -0.480 0.000 1.054 167 F HN -0.010 nan 8.300 nan 0.000 0.565 168 G N 1.268 110.053 108.800 -0.024 0.000 2.246 168 G HA2 -0.256 3.705 3.960 0.001 0.000 0.273 168 G HA3 -0.256 3.705 3.960 0.001 0.000 0.273 168 G C -0.233 174.688 174.900 0.035 0.000 1.055 168 G CA 0.034 45.148 45.100 0.024 0.000 0.851 168 G HN 0.150 nan 8.290 nan 0.000 0.500 169 L N 0.000 121.250 121.223 0.045 0.000 2.949 169 L HA 0.000 4.340 4.340 0.001 0.000 0.249 169 L CA 0.000 54.877 54.840 0.061 0.000 0.813 169 L CB 0.000 42.132 42.059 0.121 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502