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 1a81_1_G DATA FIRST_RESID 9 DATA SEQUENCE SANHLPFFFG NITREEAEDY LVQGGMSDGL YLLRQSRNYL GGFALSVAHG DATA SEQUENCE RKAHHYTIER ELNGTYAIAG GRTHASPADL CHYHSQESDG LVCLLKKPFN DATA SEQUENCE RPQGVQPKTX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXPQLEKLI DATA SEQUENCE ATTAHEKMPW FHGKISREES EQIVLIGSKT NGKFLIRARD NNGSYALCLL DATA SEQUENCE HEGKVLHYRI DKDKTGKLSI PEGKKFDTLW QLVEHYSYKA DGLLRVLTVP DATA SEQUENCE CQKI 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.455 174.600 -0.241 0.000 1.055 9 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 9 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 10 A N 0.603 123.260 122.820 -0.272 0.000 2.304 10 A HA -0.062 4.258 4.320 -0.000 0.000 0.203 10 A C 1.529 178.992 177.584 -0.201 0.000 1.309 10 A CA 1.473 53.235 52.037 -0.458 0.000 0.814 10 A CB -1.064 17.299 19.000 -1.061 0.000 0.744 10 A HN 0.777 nan 8.150 nan 0.000 0.521 11 N N -0.122 118.514 118.700 -0.108 0.000 2.309 11 N HA -0.139 4.601 4.740 -0.000 0.000 0.182 11 N C 1.394 176.980 175.510 0.127 0.000 1.018 11 N CA 1.318 54.443 53.050 0.125 0.000 0.876 11 N CB -0.289 38.245 38.487 0.078 0.000 0.972 11 N HN 0.868 nan 8.380 nan 0.000 0.434 12 H N 0.042 119.152 119.070 0.066 0.000 2.561 12 H HA 0.081 4.637 4.556 -0.000 0.000 0.278 12 H C 0.055 175.422 175.328 0.066 0.000 1.014 12 H CA 0.064 56.150 56.048 0.063 0.000 1.211 12 H CB -0.638 29.152 29.762 0.046 0.000 1.365 12 H HN 0.127 nan 8.280 nan 0.000 0.594 13 L N 3.903 125.361 121.223 0.392 0.000 2.407 13 L HA 0.084 4.424 4.340 -0.000 0.000 0.282 13 L C -1.169 175.784 176.870 0.138 0.000 1.110 13 L CA -0.987 53.931 54.840 0.129 0.000 0.863 13 L CB 0.851 42.765 42.059 -0.241 0.000 1.207 13 L HN 0.194 nan 8.230 nan 0.000 0.454 14 P HA -0.150 nan 4.420 nan 0.000 0.231 14 P C 0.576 178.085 177.300 0.349 0.000 1.158 14 P CA 1.041 64.320 63.100 0.298 0.000 0.763 14 P CB 0.010 31.875 31.700 0.274 0.000 0.805 15 F N -3.510 116.458 119.950 0.030 0.000 2.698 15 F HA 0.465 4.992 4.527 -0.000 0.000 0.304 15 F C -0.132 175.451 175.800 -0.362 0.000 1.108 15 F CA -2.598 55.304 58.000 -0.164 0.000 1.263 15 F CB -0.958 37.965 39.000 -0.129 0.000 1.013 15 F HN -0.310 nan 8.300 nan 0.000 0.532 16 F N 2.566 122.129 119.950 -0.644 0.000 2.404 16 F HA 0.619 5.146 4.527 -0.000 0.000 0.354 16 F C -1.495 174.240 175.800 -0.109 0.000 1.122 16 F CA -2.426 55.265 58.000 -0.516 0.000 1.080 16 F CB 0.652 39.431 39.000 -0.369 0.000 1.131 16 F HN -0.111 nan 8.300 nan 0.000 0.471 17 F N 6.011 125.511 119.950 -0.750 0.000 2.319 17 F HA 0.455 4.982 4.527 -0.000 0.000 0.356 17 F C 1.094 176.336 175.800 -0.931 0.000 1.100 17 F CA -1.203 56.339 58.000 -0.763 0.000 1.220 17 F CB 0.067 38.736 39.000 -0.551 0.000 1.506 17 F HN 0.749 nan 8.300 nan 0.000 0.512 18 G N 2.013 110.171 108.800 -1.070 0.000 2.563 18 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.995 18 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.995 18 G C 0.564 175.304 174.900 -0.267 0.000 1.295 18 G CA 0.088 44.816 45.100 -0.620 0.000 0.855 18 G HN 0.549 nan 8.290 nan 0.000 0.640 19 N N 0.456 119.075 118.700 -0.135 0.000 2.402 19 N HA 0.311 5.051 4.740 -0.000 0.000 0.252 19 N C -0.990 174.470 175.510 -0.083 0.000 1.118 19 N CA -0.108 52.886 53.050 -0.093 0.000 0.945 19 N CB 0.144 38.572 38.487 -0.098 0.000 1.147 19 N HN 0.264 nan 8.380 nan 0.000 0.495 20 I N 1.231 121.767 120.570 -0.056 0.000 2.689 20 I HA 0.201 4.371 4.170 -0.000 0.000 0.299 20 I C 0.786 176.896 176.117 -0.011 0.000 1.059 20 I CA -0.613 60.682 61.300 -0.008 0.000 1.055 20 I CB 1.957 39.985 38.000 0.046 0.000 1.243 20 I HN 0.363 nan 8.210 nan 0.000 0.425 21 T N 3.984 118.554 114.554 0.026 0.000 2.860 21 T HA 0.176 4.526 4.350 -0.000 0.000 0.299 21 T C 1.467 176.188 174.700 0.034 0.000 1.045 21 T CA -0.063 62.057 62.100 0.034 0.000 1.071 21 T CB 0.608 69.622 68.868 0.243 0.000 0.985 21 T HN 0.711 nan 8.240 nan 0.000 0.537 22 R N 1.578 122.065 120.500 -0.022 0.000 2.103 22 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 22 R C 1.684 177.976 176.300 -0.013 0.000 1.142 22 R CA 2.265 58.287 56.100 -0.129 0.000 0.960 22 R CB -0.541 29.577 30.300 -0.304 0.000 0.858 22 R HN 0.779 nan 8.270 nan 0.000 0.439 23 E N 0.980 121.208 120.200 0.046 0.000 2.023 23 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 23 E C 1.945 178.586 176.600 0.069 0.000 1.003 23 E CA 1.926 58.353 56.400 0.045 0.000 0.809 23 E CB -0.265 29.443 29.700 0.014 0.000 0.755 23 E HN 0.468 nan 8.360 nan 0.000 0.449 24 E N -0.088 120.163 120.200 0.085 0.000 2.114 24 E HA -0.309 4.041 4.350 -0.000 0.000 0.199 24 E C 1.923 178.671 176.600 0.247 0.000 1.008 24 E CA 1.132 57.596 56.400 0.106 0.000 0.810 24 E CB -0.208 29.575 29.700 0.138 0.000 0.739 24 E HN 0.291 nan 8.360 nan 0.000 0.456 25 A N 1.465 124.437 122.820 0.254 0.000 1.835 25 A HA -0.258 4.062 4.320 -0.000 0.000 0.215 25 A C 1.933 179.665 177.584 0.246 0.000 1.199 25 A CA 1.645 53.855 52.037 0.289 0.000 0.615 25 A CB -0.639 18.494 19.000 0.221 0.000 0.838 25 A HN 0.196 nan 8.150 nan 0.000 0.444 26 E N -0.129 120.202 120.200 0.218 0.000 2.169 26 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 26 E C 1.562 178.234 176.600 0.120 0.000 1.016 26 E CA 1.429 57.932 56.400 0.171 0.000 0.817 26 E CB -0.358 29.432 29.700 0.152 0.000 0.736 26 E HN 0.584 nan 8.360 nan 0.000 0.462 27 D N 0.160 120.614 120.400 0.089 0.000 2.077 27 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 27 D C 1.863 178.184 176.300 0.034 0.000 0.989 27 D CA 1.139 55.147 54.000 0.012 0.000 0.831 27 D CB -0.736 40.011 40.800 -0.088 0.000 0.979 27 D HN 0.213 nan 8.370 nan 0.000 0.449 28 Y N 1.162 121.429 120.300 -0.055 0.000 2.173 28 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 28 Y C 2.559 178.400 175.900 -0.099 0.000 1.192 28 Y CA 0.956 58.951 58.100 -0.175 0.000 1.176 28 Y CB -0.487 37.788 38.460 -0.308 0.000 0.969 28 Y HN 0.013 nan 8.280 nan 0.000 0.519 29 L N -0.914 120.406 121.223 0.162 0.000 2.056 29 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 29 L C 2.523 179.525 176.870 0.219 0.000 1.078 29 L CA 1.345 56.316 54.840 0.218 0.000 0.749 29 L CB -0.821 41.339 42.059 0.167 0.000 0.901 29 L HN 0.295 nan 8.230 nan 0.000 0.433 30 V N -0.716 119.287 119.914 0.149 0.000 2.488 30 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 30 V C 2.198 178.375 176.094 0.139 0.000 1.046 30 V CA 1.545 63.916 62.300 0.118 0.000 1.053 30 V CB -0.773 31.093 31.823 0.071 0.000 0.679 30 V HN 0.665 nan 8.190 nan 0.000 0.458 31 Q N 1.438 121.329 119.800 0.150 0.000 2.541 31 Q HA 0.144 4.483 4.340 -0.000 0.000 0.215 31 Q C 1.794 177.979 176.000 0.309 0.000 0.977 31 Q CA 1.856 57.755 55.803 0.161 0.000 0.934 31 Q CB -0.609 28.183 28.738 0.090 0.000 0.988 31 Q HN 0.602 nan 8.270 nan 0.000 0.521 32 G N -1.265 107.786 108.800 0.419 0.000 2.833 32 G HA2 0.415 4.375 3.960 -0.000 0.000 0.210 32 G HA3 0.415 4.375 3.960 -0.000 0.000 0.210 32 G C 0.887 175.890 174.900 0.172 0.000 1.139 32 G CA 0.157 45.559 45.100 0.502 0.000 0.771 32 G HN 0.649 nan 8.290 nan 0.000 0.535 33 G N -1.208 107.680 108.800 0.148 0.000 3.134 33 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.195 33 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.195 33 G C 0.614 175.560 174.900 0.077 0.000 1.054 33 G CA 0.349 45.495 45.100 0.077 0.000 0.828 33 G HN 0.705 nan 8.290 nan 0.000 0.462 34 M N 1.119 120.784 119.600 0.108 0.000 2.818 34 M HA -0.139 4.341 4.480 -0.000 0.000 0.204 34 M C 0.706 177.043 176.300 0.063 0.000 0.552 34 M CA 0.518 55.872 55.300 0.090 0.000 0.687 34 M CB -2.340 30.301 32.600 0.069 0.000 2.512 34 M HN 1.465 nan 8.290 nan 0.000 0.563 35 S N -0.427 115.308 115.700 0.058 0.000 2.523 35 S HA 0.501 4.971 4.470 -0.000 0.000 0.275 35 S C 0.092 174.716 174.600 0.040 0.000 1.281 35 S CA -0.948 57.270 58.200 0.030 0.000 1.050 35 S CB 1.008 64.218 63.200 0.016 0.000 0.937 35 S HN 0.360 nan 8.310 nan 0.000 0.492 36 D N 2.205 122.608 120.400 0.004 0.000 2.658 36 D HA 0.285 4.925 4.640 -0.000 0.000 0.230 36 D C 1.466 177.812 176.300 0.075 0.000 1.118 36 D CA 2.220 56.222 54.000 0.004 0.000 0.848 36 D CB 0.052 40.795 40.800 -0.095 0.000 1.160 36 D HN 1.073 nan 8.370 nan 0.000 0.497 37 G N 1.947 110.835 108.800 0.147 0.000 2.176 37 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 37 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 37 G C 0.331 175.336 174.900 0.176 0.000 0.986 37 G CA -0.237 44.960 45.100 0.161 0.000 0.643 37 G HN 0.519 nan 8.290 nan 0.000 0.522 38 L N 1.372 122.679 121.223 0.140 0.000 2.367 38 L HA 0.605 4.945 4.340 -0.000 0.000 0.275 38 L C 0.479 177.457 176.870 0.181 0.000 1.129 38 L CA -0.532 54.366 54.840 0.098 0.000 0.839 38 L CB 0.405 42.534 42.059 0.116 0.000 1.133 38 L HN 0.423 nan 8.230 nan 0.000 0.453 39 Y N 4.365 124.730 120.300 0.108 0.000 2.588 39 Y HA 0.730 5.280 4.550 -0.000 0.000 0.343 39 Y C -1.340 174.643 175.900 0.139 0.000 1.065 39 Y CA -1.809 56.352 58.100 0.103 0.000 1.038 39 Y CB 1.347 39.840 38.460 0.056 0.000 1.297 39 Y HN 0.464 nan 8.280 nan 0.000 0.467 40 L N 2.056 123.485 121.223 0.342 0.000 2.465 40 L HA 0.732 5.072 4.340 -0.000 0.000 0.257 40 L C -2.353 174.597 176.870 0.134 0.000 0.988 40 L CA -0.953 53.986 54.840 0.165 0.000 0.827 40 L CB 2.604 44.556 42.059 -0.179 0.000 1.397 40 L HN 0.920 nan 8.230 nan 0.000 0.410 41 L N 3.592 124.801 121.223 -0.024 0.000 2.325 41 L HA 0.688 5.028 4.340 -0.000 0.000 0.281 41 L C -0.781 176.161 176.870 0.120 0.000 1.004 41 L CA -0.421 54.400 54.840 -0.032 0.000 0.823 41 L CB 1.428 43.343 42.059 -0.240 0.000 1.236 41 L HN 1.052 nan 8.230 nan 0.000 0.415 42 R N 2.751 123.389 120.500 0.230 0.000 2.892 42 R HA 0.520 4.860 4.340 -0.000 0.000 0.265 42 R C -0.787 175.852 176.300 0.566 0.000 1.025 42 R CA -0.916 55.376 56.100 0.320 0.000 0.982 42 R CB 1.597 31.958 30.300 0.102 0.000 1.185 42 R HN 0.596 nan 8.270 nan 0.000 0.484 43 Q N 1.497 121.643 119.800 0.577 0.000 2.340 43 Q HA 0.201 4.541 4.340 -0.000 0.000 0.249 43 Q C -0.668 175.351 176.000 0.032 0.000 0.957 43 Q CA -0.449 55.521 55.803 0.277 0.000 0.882 43 Q CB 1.470 30.345 28.738 0.229 0.000 1.235 43 Q HN 0.600 nan 8.270 nan 0.000 0.439 44 S N 1.050 116.693 115.700 -0.095 0.000 2.632 44 S HA 0.334 4.804 4.470 -0.000 0.000 0.267 44 S C -0.012 174.514 174.600 -0.123 0.000 1.276 44 S CA -0.668 57.464 58.200 -0.113 0.000 0.998 44 S CB 0.468 63.584 63.200 -0.140 0.000 0.953 44 S HN 0.775 nan 8.310 nan 0.000 0.547 45 R N 1.467 121.874 120.500 -0.155 0.000 2.659 45 R HA 0.364 4.704 4.340 -0.000 0.000 0.418 45 R C -0.174 176.057 176.300 -0.116 0.000 1.076 45 R CA -0.416 55.593 56.100 -0.152 0.000 1.093 45 R CB -0.398 29.781 30.300 -0.202 0.000 1.400 45 R HN 0.611 nan 8.270 nan 0.000 0.583 46 N N -0.528 118.124 118.700 -0.080 0.000 1.938 46 N HA 0.015 4.755 4.740 -0.000 0.000 0.225 46 N C -1.142 174.585 175.510 0.362 0.000 1.400 46 N CA -0.202 52.857 53.050 0.015 0.000 0.772 46 N CB 0.500 38.752 38.487 -0.391 0.000 1.124 46 N HN 0.011 nan 8.380 nan 0.000 0.513 47 Y N 1.546 121.801 120.300 -0.074 0.000 2.346 47 Y HA 0.455 5.005 4.550 -0.000 0.000 0.332 47 Y C -0.100 175.787 175.900 -0.021 0.000 0.985 47 Y CA -1.413 56.662 58.100 -0.041 0.000 1.112 47 Y CB 1.275 39.703 38.460 -0.053 0.000 1.170 47 Y HN -0.155 nan 8.280 nan 0.000 0.447 48 L N 2.439 123.740 121.223 0.130 0.000 2.485 48 L HA 0.186 4.526 4.340 -0.000 0.000 0.275 48 L C 1.510 178.408 176.870 0.047 0.000 1.207 48 L CA 1.189 56.083 54.840 0.090 0.000 0.855 48 L CB -0.150 41.951 42.059 0.071 0.000 1.114 48 L HN 0.982 nan 8.230 nan 0.000 0.485 49 G N 2.607 111.407 108.800 0.000 0.000 2.219 49 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.271 49 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.271 49 G C 0.712 175.541 174.900 -0.119 0.000 0.991 49 G CA 0.644 45.712 45.100 -0.053 0.000 0.685 49 G HN 1.055 nan 8.290 nan 0.000 0.531 50 G N -1.388 107.344 108.800 -0.113 0.000 2.531 50 G HA2 0.789 4.749 3.960 -0.000 0.000 0.281 50 G HA3 0.789 4.749 3.960 -0.000 0.000 0.281 50 G C -0.470 174.170 174.900 -0.434 0.000 1.382 50 G CA -0.782 44.288 45.100 -0.051 0.000 1.045 50 G HN 0.412 nan 8.290 nan 0.000 0.533 51 F N -1.922 118.026 119.950 -0.002 0.000 2.789 51 F HA 0.739 5.265 4.527 -0.000 0.000 0.319 51 F C 0.199 175.962 175.800 -0.061 0.000 1.168 51 F CA -0.854 57.114 58.000 -0.053 0.000 0.934 51 F CB 1.676 40.591 39.000 -0.142 0.000 1.375 51 F HN 0.699 nan 8.300 nan 0.000 0.480 52 A N 1.062 124.012 122.820 0.217 0.000 2.449 52 A HA 0.766 5.086 4.320 -0.000 0.000 0.302 52 A C -2.125 175.529 177.584 0.117 0.000 1.048 52 A CA -0.633 51.470 52.037 0.110 0.000 0.708 52 A CB 1.807 20.843 19.000 0.059 0.000 1.274 52 A HN 0.744 nan 8.150 nan 0.000 0.410 53 L N 1.849 123.141 121.223 0.117 0.000 2.287 53 L HA 0.533 4.873 4.340 -0.000 0.000 0.287 53 L C -0.380 176.596 176.870 0.177 0.000 1.022 53 L CA -0.196 54.705 54.840 0.103 0.000 0.814 53 L CB 1.623 43.690 42.059 0.014 0.000 1.217 53 L HN 0.709 nan 8.230 nan 0.000 0.420 54 S N 3.792 119.592 115.700 0.165 0.000 2.474 54 S HA 0.574 5.044 4.470 -0.000 0.000 0.321 54 S C -0.537 174.153 174.600 0.150 0.000 1.080 54 S CA -0.522 57.750 58.200 0.120 0.000 1.106 54 S CB 1.244 64.548 63.200 0.173 0.000 0.984 54 S HN 0.451 nan 8.310 nan 0.000 0.464 55 V N 1.366 121.365 119.914 0.141 0.000 2.709 55 V HA 0.959 5.079 4.120 -0.000 0.000 0.308 55 V C -0.149 176.111 176.094 0.276 0.000 1.062 55 V CA -1.291 61.143 62.300 0.223 0.000 0.901 55 V CB 1.258 33.202 31.823 0.200 0.000 1.003 55 V HN 0.806 nan 8.190 nan 0.000 0.425 56 A N 3.517 126.490 122.820 0.254 0.000 2.320 56 A HA 0.767 5.087 4.320 -0.000 0.000 0.287 56 A C -0.301 177.485 177.584 0.338 0.000 1.181 56 A CA 0.001 52.191 52.037 0.255 0.000 0.831 56 A CB -0.278 18.826 19.000 0.174 0.000 1.102 56 A HN 1.793 nan 8.150 nan 0.000 0.513 57 H N 0.489 119.737 119.070 0.296 0.000 3.235 57 H HA 0.450 5.006 4.556 -0.000 0.000 0.324 57 H C 0.247 175.728 175.328 0.254 0.000 1.059 57 H CA 0.559 56.731 56.048 0.206 0.000 1.497 57 H CB 0.583 30.365 29.762 0.033 0.000 1.986 57 H HN 1.679 nan 8.280 nan 0.000 0.444 58 G N 4.367 113.061 108.800 -0.176 0.000 2.203 58 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.231 58 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.231 58 G C 0.498 175.428 174.900 0.050 0.000 1.058 58 G CA 0.293 45.364 45.100 -0.048 0.000 0.781 58 G HN 1.133 nan 8.290 nan 0.000 0.496 59 R N -2.646 117.872 120.500 0.029 0.000 4.010 59 R HA -0.246 4.094 4.340 -0.000 0.000 0.409 59 R C 0.700 177.025 176.300 0.042 0.000 1.120 59 R CA 2.131 58.252 56.100 0.035 0.000 1.244 59 R CB -1.808 28.503 30.300 0.019 0.000 1.799 59 R HN 0.607 nan 8.270 nan 0.000 0.559 60 K N 0.393 120.833 120.400 0.068 0.000 2.280 60 K HA 0.844 5.164 4.320 -0.000 0.000 0.234 60 K C -0.471 176.042 176.600 -0.145 0.000 1.028 60 K CA -0.398 55.861 56.287 -0.047 0.000 0.882 60 K CB 1.871 34.316 32.500 -0.091 0.000 1.194 60 K HN 0.169 nan 8.250 nan 0.000 0.458 61 A N 0.897 123.508 122.820 -0.348 0.000 2.356 61 A HA 0.577 4.897 4.320 -0.000 0.000 0.323 61 A C -1.354 175.764 177.584 -0.776 0.000 1.119 61 A CA -0.663 51.158 52.037 -0.360 0.000 0.790 61 A CB 0.788 19.673 19.000 -0.192 0.000 1.273 61 A HN 0.729 nan 8.150 nan 0.000 0.452 62 H N 1.810 120.727 119.070 -0.256 0.000 2.840 62 H HA 0.331 4.887 4.556 -0.000 0.000 0.340 62 H C -1.268 173.847 175.328 -0.355 0.000 1.004 62 H CA -0.513 55.394 56.048 -0.235 0.000 1.288 62 H CB 1.241 31.014 29.762 0.018 0.000 1.607 62 H HN 0.724 nan 8.280 nan 0.000 0.522 63 H N 3.131 122.189 119.070 -0.021 0.000 2.476 63 H HA 0.221 4.777 4.556 -0.000 0.000 0.328 63 H C -0.803 174.414 175.328 -0.186 0.000 1.073 63 H CA -0.246 55.784 56.048 -0.030 0.000 1.229 63 H CB 1.354 31.076 29.762 -0.065 0.000 1.432 63 H HN 0.562 nan 8.280 nan 0.000 0.477 64 Y N 0.628 120.959 120.300 0.051 0.000 2.409 64 Y HA 0.177 4.727 4.550 -0.000 0.000 0.343 64 Y C 0.682 176.557 175.900 -0.042 0.000 0.973 64 Y CA -0.613 57.476 58.100 -0.019 0.000 1.064 64 Y CB 2.379 40.795 38.460 -0.072 0.000 1.207 64 Y HN 0.500 nan 8.280 nan 0.000 0.452 65 T N 4.180 118.762 114.554 0.046 0.000 2.794 65 T HA 0.577 4.927 4.350 -0.000 0.000 0.280 65 T C -0.682 174.039 174.700 0.036 0.000 0.987 65 T CA -0.507 61.578 62.100 -0.025 0.000 0.993 65 T CB 0.126 68.856 68.868 -0.228 0.000 0.939 65 T HN 0.514 nan 8.240 nan 0.000 0.449 66 I N 5.572 126.187 120.570 0.075 0.000 2.282 66 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 66 I C 0.737 176.995 176.117 0.236 0.000 1.090 66 I CA -0.459 60.917 61.300 0.126 0.000 1.231 66 I CB 0.502 38.553 38.000 0.086 0.000 1.434 66 I HN 0.651 nan 8.210 nan 0.000 0.487 67 E N 5.611 125.946 120.200 0.226 0.000 2.366 67 E HA 0.205 4.555 4.350 -0.000 0.000 0.266 67 E C -0.016 176.717 176.600 0.220 0.000 1.051 67 E CA -0.791 55.769 56.400 0.266 0.000 0.884 67 E CB 0.868 30.709 29.700 0.234 0.000 1.006 67 E HN 0.354 nan 8.360 nan 0.000 0.417 68 R N 2.262 122.865 120.500 0.172 0.000 2.196 68 R HA 0.073 4.413 4.340 -0.000 0.000 0.340 68 R C -0.466 175.795 176.300 -0.066 0.000 1.043 68 R CA -0.341 55.769 56.100 0.015 0.000 0.883 68 R CB 0.461 30.764 30.300 0.005 0.000 1.078 68 R HN 0.223 nan 8.270 nan 0.000 0.462 69 E N 4.298 124.429 120.200 -0.115 0.000 2.392 69 E HA -0.012 4.338 4.350 -0.000 0.000 0.264 69 E C 0.751 177.285 176.600 -0.110 0.000 1.024 69 E CA -0.130 56.217 56.400 -0.089 0.000 0.903 69 E CB 0.475 30.128 29.700 -0.079 0.000 0.963 69 E HN 0.625 nan 8.360 nan 0.000 0.432 70 L N 2.491 123.669 121.223 -0.074 0.000 2.129 70 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 70 L C 1.468 178.295 176.870 -0.072 0.000 1.087 70 L CA 1.421 56.222 54.840 -0.066 0.000 0.757 70 L CB -0.855 41.175 42.059 -0.048 0.000 0.896 70 L HN 0.384 nan 8.230 nan 0.000 0.434 71 N N 0.424 119.079 118.700 -0.074 0.000 2.348 71 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 71 N C 1.629 177.081 175.510 -0.096 0.000 1.019 71 N CA 1.233 54.241 53.050 -0.070 0.000 0.880 71 N CB -0.477 37.972 38.487 -0.063 0.000 0.965 71 N HN 0.478 nan 8.380 nan 0.000 0.437 72 G N -0.655 108.053 108.800 -0.153 0.000 2.159 72 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.227 72 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.227 72 G C 0.156 174.820 174.900 -0.392 0.000 0.986 72 G CA 0.461 45.424 45.100 -0.228 0.000 0.651 72 G HN 0.643 nan 8.290 nan 0.000 0.523 73 T N -1.311 113.059 114.554 -0.307 0.000 2.918 73 T HA 0.705 5.055 4.350 -0.000 0.000 0.283 73 T C -0.144 174.313 174.700 -0.405 0.000 1.001 73 T CA -0.667 61.273 62.100 -0.267 0.000 1.041 73 T CB 1.913 70.736 68.868 -0.075 0.000 1.028 73 T HN 0.297 nan 8.240 nan 0.000 0.511 74 Y N -0.130 120.204 120.300 0.057 0.000 2.457 74 Y HA 0.671 5.221 4.550 -0.000 0.000 0.333 74 Y C 0.394 176.330 175.900 0.061 0.000 1.119 74 Y CA -0.943 57.191 58.100 0.056 0.000 1.143 74 Y CB 1.898 40.371 38.460 0.022 0.000 1.230 74 Y HN 1.146 nan 8.280 nan 0.000 0.469 75 A N 2.134 125.067 122.820 0.189 0.000 2.560 75 A HA 0.548 4.868 4.320 -0.000 0.000 0.300 75 A C -1.699 175.936 177.584 0.085 0.000 1.062 75 A CA -0.698 51.415 52.037 0.127 0.000 0.767 75 A CB 0.336 19.409 19.000 0.123 0.000 1.288 75 A HN 0.600 nan 8.150 nan 0.000 0.396 76 I N 2.397 122.984 120.570 0.028 0.000 2.517 76 I HA 0.372 4.542 4.170 -0.000 0.000 0.285 76 I C 1.311 177.470 176.117 0.070 0.000 1.106 76 I CA 0.811 62.139 61.300 0.046 0.000 1.402 76 I CB 1.073 39.081 38.000 0.013 0.000 1.399 76 I HN 0.857 nan 8.210 nan 0.000 0.535 77 A N 5.237 128.109 122.820 0.086 0.000 2.598 77 A HA 0.347 4.667 4.320 -0.000 0.000 0.239 77 A C 1.467 179.091 177.584 0.067 0.000 1.032 77 A CA 0.808 52.890 52.037 0.075 0.000 0.760 77 A CB -0.661 18.387 19.000 0.079 0.000 0.946 77 A HN 1.400 nan 8.150 nan 0.000 0.512 78 G N 1.219 110.052 108.800 0.054 0.000 2.254 78 G HA2 0.098 4.058 3.960 -0.000 0.000 0.225 78 G HA3 0.098 4.058 3.960 -0.000 0.000 0.225 78 G C 0.895 175.826 174.900 0.052 0.000 1.003 78 G CA 0.450 45.580 45.100 0.050 0.000 0.622 78 G HN 2.108 nan 8.290 nan 0.000 0.507 79 G N -0.603 108.234 108.800 0.061 0.000 2.932 79 G HA2 0.661 4.621 3.960 -0.000 0.000 0.283 79 G HA3 0.661 4.621 3.960 -0.000 0.000 0.283 79 G C 0.122 175.048 174.900 0.043 0.000 1.336 79 G CA 0.062 45.202 45.100 0.067 0.000 1.056 79 G HN 0.601 nan 8.290 nan 0.000 0.522 80 R N -1.088 119.411 120.500 -0.001 0.000 2.817 80 R HA 0.167 4.507 4.340 -0.000 0.000 0.264 80 R C -0.068 176.170 176.300 -0.103 0.000 1.009 80 R CA 0.726 56.746 56.100 -0.132 0.000 1.133 80 R CB 0.156 30.242 30.300 -0.356 0.000 1.013 80 R HN 0.530 nan 8.270 nan 0.000 0.453 81 T N 1.650 116.114 114.554 -0.150 0.000 2.771 81 T HA 0.340 4.690 4.350 -0.000 0.000 0.281 81 T C -0.911 173.728 174.700 -0.102 0.000 0.982 81 T CA -0.802 61.294 62.100 -0.007 0.000 0.978 81 T CB 0.810 69.671 68.868 -0.013 0.000 0.930 81 T HN 0.708 nan 8.240 nan 0.000 0.447 82 H N 2.446 121.493 119.070 -0.039 0.000 2.525 82 H HA 0.706 5.262 4.556 -0.000 0.000 0.340 82 H C 1.248 176.612 175.328 0.059 0.000 1.168 82 H CA -0.544 55.493 56.048 -0.017 0.000 1.247 82 H CB 1.288 31.021 29.762 -0.047 0.000 1.568 82 H HN 0.737 nan 8.280 nan 0.000 0.536 83 A N 1.283 124.215 122.820 0.186 0.000 1.968 83 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 83 A C 0.789 178.533 177.584 0.266 0.000 1.169 83 A CA 1.459 53.596 52.037 0.165 0.000 0.638 83 A CB -0.154 18.911 19.000 0.108 0.000 0.812 83 A HN 0.607 nan 8.150 nan 0.000 0.446 84 S N -2.467 113.362 115.700 0.215 0.000 2.537 84 S HA 0.487 4.957 4.470 -0.000 0.000 0.270 84 S C -2.536 171.986 174.600 -0.130 0.000 1.142 84 S CA -0.666 57.589 58.200 0.091 0.000 0.870 84 S CB 1.876 65.103 63.200 0.045 0.000 1.112 84 S HN -0.045 nan 8.310 nan 0.000 0.466 85 P HA -0.088 nan 4.420 nan 0.000 0.218 85 P C 1.478 178.559 177.300 -0.365 0.000 1.146 85 P CA 1.733 64.483 63.100 -0.583 0.000 0.813 85 P CB -0.227 30.812 31.700 -1.101 0.000 0.778 86 A N 1.410 124.067 122.820 -0.272 0.000 1.834 86 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 86 A C 2.134 179.626 177.584 -0.154 0.000 1.203 86 A CA 2.187 54.117 52.037 -0.178 0.000 0.621 86 A CB -1.457 17.471 19.000 -0.120 0.000 0.841 86 A HN 0.122 nan 8.150 nan 0.000 0.446 87 D N -0.012 120.375 120.400 -0.021 0.000 2.137 87 D HA -0.203 4.437 4.640 -0.000 0.000 0.189 87 D C 1.932 178.281 176.300 0.082 0.000 0.998 87 D CA 1.614 55.683 54.000 0.115 0.000 0.839 87 D CB -0.622 40.273 40.800 0.158 0.000 0.962 87 D HN 0.282 nan 8.370 nan 0.000 0.446 88 L N 1.819 123.005 121.223 -0.062 0.000 2.082 88 L HA -0.261 4.079 4.340 -0.000 0.000 0.223 88 L C 2.442 179.234 176.870 -0.129 0.000 1.086 88 L CA 1.731 56.381 54.840 -0.317 0.000 0.793 88 L CB -1.442 40.300 42.059 -0.530 0.000 0.896 88 L HN 0.180 nan 8.230 nan 0.000 0.441 89 C N -0.539 118.657 119.300 -0.174 0.000 2.413 89 C HA -0.193 4.267 4.460 -0.000 0.000 0.278 89 C C 2.560 177.503 174.990 -0.079 0.000 1.224 89 C CA 0.804 59.694 59.018 -0.213 0.000 1.732 89 C CB -1.274 26.338 27.740 -0.212 0.000 2.050 89 C HN 0.642 nan 8.230 nan 0.000 0.463 90 H N -0.809 118.267 119.070 0.010 0.000 2.265 90 H HA -0.211 4.345 4.556 -0.000 0.000 0.293 90 H C 2.011 177.380 175.328 0.069 0.000 1.089 90 H CA 2.491 58.556 56.048 0.028 0.000 1.244 90 H CB -1.313 28.476 29.762 0.044 0.000 1.355 90 H HN 0.683 nan 8.280 nan 0.000 0.485 91 Y N 1.336 121.726 120.300 0.150 0.000 2.114 91 Y HA -0.286 4.264 4.550 -0.000 0.000 0.282 91 Y C 2.412 178.296 175.900 -0.027 0.000 1.165 91 Y CA 2.109 60.259 58.100 0.084 0.000 1.148 91 Y CB -0.747 37.834 38.460 0.202 0.000 0.972 91 Y HN 0.258 nan 8.280 nan 0.000 0.504 92 H N -0.993 118.237 119.070 0.267 0.000 2.555 92 H HA 0.035 4.591 4.556 -0.000 0.000 0.269 92 H C 2.292 177.578 175.328 -0.069 0.000 0.988 92 H CA 0.953 57.050 56.048 0.081 0.000 1.178 92 H CB -0.044 29.685 29.762 -0.054 0.000 1.373 92 H HN 0.394 nan 8.280 nan 0.000 0.588 93 S N -0.554 115.152 115.700 0.010 0.000 2.527 93 S HA -0.043 4.427 4.470 -0.000 0.000 0.222 93 S C 1.415 175.990 174.600 -0.042 0.000 0.985 93 S CA 0.479 58.678 58.200 -0.002 0.000 0.921 93 S CB 0.315 63.554 63.200 0.065 0.000 0.772 93 S HN 0.465 nan 8.310 nan 0.000 0.529 94 Q N -0.576 119.152 119.800 -0.119 0.000 2.245 94 Q HA 0.354 4.694 4.340 -0.000 0.000 0.250 94 Q C -0.398 175.444 176.000 -0.264 0.000 0.830 94 Q CA 0.085 55.785 55.803 -0.171 0.000 0.950 94 Q CB 0.778 29.406 28.738 -0.183 0.000 1.124 94 Q HN 0.527 nan 8.270 nan 0.000 0.502 95 E N 0.898 120.863 120.200 -0.391 0.000 2.241 95 E HA 0.163 4.513 4.350 -0.000 0.000 0.263 95 E C 0.395 176.757 176.600 -0.396 0.000 0.882 95 E CA -0.125 56.005 56.400 -0.451 0.000 0.769 95 E CB 1.538 30.755 29.700 -0.806 0.000 1.185 95 E HN 0.017 nan 8.360 nan 0.000 0.415 96 S N 3.865 119.427 115.700 -0.231 0.000 2.344 96 S HA -0.187 4.283 4.470 -0.000 0.000 0.217 96 S C 0.554 175.054 174.600 -0.167 0.000 1.033 96 S CA 1.328 59.437 58.200 -0.152 0.000 1.017 96 S CB -0.349 62.800 63.200 -0.086 0.000 0.941 96 S HN 0.800 nan 8.310 nan 0.000 0.430 97 D N 1.307 121.645 120.400 -0.103 0.000 3.400 97 D HA -0.129 4.511 4.640 -0.000 0.000 0.226 97 D C 0.947 177.329 176.300 0.136 0.000 1.152 97 D CA 1.547 55.555 54.000 0.013 0.000 1.008 97 D CB -1.429 39.411 40.800 0.066 0.000 0.866 97 D HN 1.084 nan 8.370 nan 0.000 0.402 98 G N 2.241 111.088 108.800 0.079 0.000 2.779 98 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.230 98 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.230 98 G C 0.824 175.746 174.900 0.037 0.000 1.243 98 G CA 0.395 45.546 45.100 0.084 0.000 0.769 98 G HN 0.596 nan 8.290 nan 0.000 0.516 99 L N 1.821 123.045 121.223 0.002 0.000 2.506 99 L HA 0.130 4.470 4.340 -0.000 0.000 0.281 99 L C 2.601 179.385 176.870 -0.144 0.000 1.228 99 L CA 0.638 55.364 54.840 -0.190 0.000 0.850 99 L CB 0.937 42.903 42.059 -0.155 0.000 1.110 99 L HN 0.447 nan 8.230 nan 0.000 0.496 100 V N -0.011 119.787 119.914 -0.194 0.000 2.688 100 V HA -0.143 3.977 4.120 -0.000 0.000 0.256 100 V C 0.780 176.634 176.094 -0.401 0.000 1.084 100 V CA 0.941 63.028 62.300 -0.355 0.000 1.103 100 V CB -1.386 29.989 31.823 -0.747 0.000 0.688 100 V HN 0.950 nan 8.190 nan 0.000 0.480 101 C N -2.818 116.336 119.300 -0.244 0.000 3.259 101 C HA 0.597 5.057 4.460 -0.000 0.000 0.344 101 C C -0.780 174.191 174.990 -0.032 0.000 1.401 101 C CA -1.199 57.753 59.018 -0.110 0.000 1.219 101 C CB 0.883 28.622 27.740 -0.000 0.000 1.521 101 C HN 0.231 nan 8.230 nan 0.000 0.455 102 L N 1.886 123.114 121.223 0.007 0.000 2.426 102 L HA 0.354 4.693 4.340 -0.000 0.000 0.271 102 L C 0.190 177.088 176.870 0.047 0.000 1.169 102 L CA 0.147 54.989 54.840 0.004 0.000 0.836 102 L CB 0.958 43.014 42.059 -0.004 0.000 1.112 102 L HN 0.758 nan 8.230 nan 0.000 0.465 103 L N 5.860 127.102 121.223 0.033 0.000 2.404 103 L HA 0.075 4.415 4.340 -0.000 0.000 0.277 103 L C 1.490 178.487 176.870 0.210 0.000 1.184 103 L CA -0.314 54.591 54.840 0.108 0.000 1.013 103 L CB -0.144 41.807 42.059 -0.181 0.000 1.318 103 L HN 0.648 nan 8.230 nan 0.000 0.435 104 K N 1.916 122.421 120.400 0.175 0.000 1.975 104 K HA 0.002 4.322 4.320 -0.000 0.000 0.217 104 K C 0.715 177.354 176.600 0.066 0.000 1.037 104 K CA 0.856 57.203 56.287 0.098 0.000 0.971 104 K CB 0.046 32.577 32.500 0.052 0.000 0.749 104 K HN 0.302 nan 8.250 nan 0.000 0.444 105 K N 2.727 123.116 120.400 -0.018 0.000 2.211 105 K HA 0.224 4.544 4.320 -0.000 0.000 0.275 105 K C -2.457 173.858 176.600 -0.475 0.000 1.024 105 K CA -2.219 53.964 56.287 -0.173 0.000 0.887 105 K CB 1.531 33.953 32.500 -0.130 0.000 1.084 105 K HN 0.019 nan 8.250 nan 0.000 0.463 106 P HA 0.106 nan 4.420 nan 0.000 0.276 106 P C -1.021 176.003 177.300 -0.460 0.000 1.252 106 P CA -0.426 61.953 63.100 -1.202 0.000 0.802 106 P CB 0.543 31.596 31.700 -1.078 0.000 1.035 107 F N 1.942 121.667 119.950 -0.375 0.000 2.366 107 F HA 0.382 4.909 4.527 -0.000 0.000 0.366 107 F C -0.193 175.612 175.800 0.010 0.000 1.096 107 F CA -1.317 56.618 58.000 -0.108 0.000 1.060 107 F CB -0.404 38.585 39.000 -0.018 0.000 1.282 107 F HN 0.131 nan 8.300 nan 0.000 0.450 108 N N 3.244 122.109 118.700 0.275 0.000 2.415 108 N HA 0.150 4.890 4.740 -0.000 0.000 0.248 108 N C -0.383 175.537 175.510 0.684 0.000 1.271 108 N CA -0.210 53.066 53.050 0.378 0.000 0.913 108 N CB 0.417 39.000 38.487 0.161 0.000 1.129 108 N HN 0.513 nan 8.380 nan 0.000 0.444 109 R N 1.810 122.679 120.500 0.616 0.000 2.457 109 R HA 0.087 4.427 4.340 -0.000 0.000 0.335 109 R C -2.081 174.417 176.300 0.332 0.000 1.003 109 R CA -1.043 55.434 56.100 0.628 0.000 1.003 109 R CB -0.110 30.471 30.300 0.468 0.000 0.950 109 R HN 0.438 nan 8.270 nan 0.000 0.428 110 P HA -0.206 nan 4.420 nan 0.000 0.271 110 P C -0.679 176.698 177.300 0.129 0.000 1.197 110 P CA 0.330 63.573 63.100 0.239 0.000 0.777 110 P CB 0.446 32.294 31.700 0.246 0.000 0.827 111 Q N 1.148 121.007 119.800 0.098 0.000 2.269 111 Q HA 0.049 4.389 4.340 -0.000 0.000 0.300 111 Q C 1.596 177.624 176.000 0.048 0.000 1.070 111 Q CA 2.017 57.858 55.803 0.065 0.000 0.957 111 Q CB -0.163 28.604 28.738 0.048 0.000 1.131 111 Q HN 0.834 nan 8.270 nan 0.000 0.377 112 G N 2.454 111.279 108.800 0.041 0.000 3.909 112 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 112 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 112 G C 0.043 174.951 174.900 0.014 0.000 1.404 112 G CA -0.054 45.061 45.100 0.025 0.000 0.905 112 G HN 0.633 nan 8.290 nan 0.000 0.589 113 V N 3.040 122.955 119.914 0.001 0.000 2.877 113 V HA 0.216 4.336 4.120 -0.000 0.000 0.294 113 V C 0.740 176.808 176.094 -0.045 0.000 1.280 113 V CA 1.216 63.490 62.300 -0.044 0.000 1.372 113 V CB 0.893 32.654 31.823 -0.103 0.000 0.867 113 V HN 0.698 nan 8.190 nan 0.000 0.513 114 Q N 4.413 124.176 119.800 -0.063 0.000 2.572 114 Q HA 0.518 4.858 4.340 -0.000 0.000 0.284 114 Q C -2.572 173.374 176.000 -0.091 0.000 1.091 114 Q CA -2.204 53.574 55.803 -0.040 0.000 0.840 114 Q CB 1.081 29.808 28.738 -0.018 0.000 1.433 114 Q HN 0.455 nan 8.270 nan 0.000 0.471 115 P HA 0.169 nan 4.420 nan 0.000 0.276 115 P C -0.165 177.051 177.300 -0.140 0.000 1.253 115 P CA -0.047 62.952 63.100 -0.169 0.000 0.766 115 P CB 0.668 32.276 31.700 -0.154 0.000 0.845 116 K N 1.689 121.991 120.400 -0.164 0.000 2.188 116 K HA 0.307 4.627 4.320 -0.000 0.000 0.246 116 K C 0.343 176.893 176.600 -0.084 0.000 1.026 116 K CA 0.386 56.609 56.287 -0.106 0.000 0.871 116 K CB 0.300 32.741 32.500 -0.098 0.000 1.042 116 K HN 0.478 nan 8.250 nan 0.000 0.509 153 Q N 0.087 119.885 119.800 -0.003 0.000 2.423 153 Q HA 0.157 4.497 4.340 -0.000 0.000 0.231 153 Q C 2.015 178.009 176.000 -0.010 0.000 0.894 153 Q CA 0.123 55.921 55.803 -0.008 0.000 0.938 153 Q CB 0.584 29.316 28.738 -0.010 0.000 1.079 153 Q HN 0.222 nan 8.270 nan 0.000 0.552 154 L N 1.089 122.307 121.223 -0.008 0.000 2.013 154 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 154 L C 2.054 178.912 176.870 -0.020 0.000 1.073 154 L CA 2.064 56.896 54.840 -0.013 0.000 0.753 154 L CB -0.998 41.055 42.059 -0.009 0.000 0.890 154 L HN 0.287 nan 8.230 nan 0.000 0.432 155 E N 0.471 120.666 120.200 -0.010 0.000 2.130 155 E HA -0.273 4.076 4.350 -0.000 0.000 0.196 155 E C 2.016 178.604 176.600 -0.019 0.000 0.998 155 E CA 1.487 57.883 56.400 -0.007 0.000 0.806 155 E CB -0.225 29.485 29.700 0.018 0.000 0.738 155 E HN 0.255 nan 8.360 nan 0.000 0.459 156 K N 0.805 121.196 120.400 -0.015 0.000 2.074 156 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 156 K C 1.628 178.204 176.600 -0.041 0.000 1.048 156 K CA 1.237 57.511 56.287 -0.021 0.000 0.926 156 K CB -0.419 32.069 32.500 -0.021 0.000 0.713 156 K HN 0.040 nan 8.250 nan 0.000 0.444 157 L N 0.558 121.755 121.223 -0.043 0.000 1.960 157 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 157 L C 2.235 179.053 176.870 -0.086 0.000 1.090 157 L CA 1.231 56.041 54.840 -0.050 0.000 0.759 157 L CB -1.377 40.661 42.059 -0.035 0.000 0.892 157 L HN 0.138 nan 8.230 nan 0.000 0.436 158 I N 0.445 120.958 120.570 -0.095 0.000 2.322 158 I HA -0.417 3.753 4.170 -0.000 0.000 0.235 158 I C 2.683 178.639 176.117 -0.268 0.000 0.967 158 I CA 2.030 63.242 61.300 -0.147 0.000 1.260 158 I CB -2.029 35.888 38.000 -0.139 0.000 0.968 158 I HN 0.336 nan 8.210 nan 0.000 0.398 159 A N 0.262 122.887 122.820 -0.325 0.000 1.851 159 A HA -0.265 4.054 4.320 -0.000 0.000 0.216 159 A C 2.407 179.761 177.584 -0.382 0.000 1.195 159 A CA 3.607 55.316 52.037 -0.546 0.000 0.622 159 A CB -1.539 17.301 19.000 -0.267 0.000 0.831 159 A HN 0.621 nan 8.150 nan 0.000 0.444 160 T N -1.323 113.124 114.554 -0.178 0.000 2.684 160 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 160 T C 1.061 175.684 174.700 -0.127 0.000 1.032 160 T CA 1.869 63.895 62.100 -0.123 0.000 1.155 160 T CB -1.431 67.398 68.868 -0.064 0.000 0.857 160 T HN 0.941 nan 8.240 nan 0.000 0.457 161 T N -1.541 112.987 114.554 -0.044 0.000 3.250 161 T HA 0.849 5.199 4.350 -0.000 0.000 0.391 161 T C 0.398 175.129 174.700 0.051 0.000 1.502 161 T CA -0.358 61.839 62.100 0.162 0.000 1.320 161 T CB 1.237 70.177 68.868 0.120 0.000 1.102 161 T HN 0.343 nan 8.240 nan 0.000 0.610 162 A N 2.366 125.263 122.820 0.129 0.000 1.977 162 A HA 0.188 4.508 4.320 -0.000 0.000 0.197 162 A C 1.981 179.633 177.584 0.113 0.000 1.554 162 A CA 0.383 52.383 52.037 -0.062 0.000 1.037 162 A CB -0.419 18.313 19.000 -0.448 0.000 1.083 162 A HN 0.862 nan 8.150 nan 0.000 0.471 163 H N 1.115 120.172 119.070 -0.021 0.000 2.457 163 H HA -0.082 4.474 4.556 -0.000 0.000 0.297 163 H C 1.129 176.312 175.328 -0.241 0.000 1.092 163 H CA 1.359 57.360 56.048 -0.079 0.000 1.309 163 H CB -0.669 29.104 29.762 0.019 0.000 1.382 163 H HN 0.510 nan 8.280 nan 0.000 0.535 164 E N 0.978 120.729 120.200 -0.748 0.000 2.147 164 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 164 E C 1.846 178.434 176.600 -0.020 0.000 1.005 164 E CA 1.192 57.419 56.400 -0.288 0.000 0.810 164 E CB -0.053 29.527 29.700 -0.200 0.000 0.736 164 E HN 0.532 nan 8.360 nan 0.000 0.460 165 K N 0.043 120.384 120.400 -0.097 0.000 2.358 165 K HA 0.064 4.384 4.320 -0.000 0.000 0.197 165 K C 0.213 176.718 176.600 -0.159 0.000 1.025 165 K CA -0.082 56.145 56.287 -0.101 0.000 1.104 165 K CB 0.396 32.858 32.500 -0.063 0.000 0.855 165 K HN -0.002 nan 8.250 nan 0.000 0.531 166 M N 2.353 121.776 119.600 -0.295 0.000 2.146 166 M HA 0.174 4.654 4.480 -0.000 0.000 0.357 166 M C -1.747 174.098 176.300 -0.757 0.000 1.261 166 M CA -2.109 52.863 55.300 -0.546 0.000 1.106 166 M CB 0.671 32.749 32.600 -0.869 0.000 1.612 166 M HN -0.265 nan 8.290 nan 0.000 0.470 167 P HA -0.235 nan 4.420 nan 0.000 0.222 167 P C 1.428 178.643 177.300 -0.142 0.000 1.157 167 P CA 2.217 65.167 63.100 -0.250 0.000 0.905 167 P CB -0.497 31.159 31.700 -0.073 0.000 0.792 168 W N -1.944 119.407 121.300 0.086 0.000 2.525 168 W HA 0.033 4.693 4.660 -0.000 0.000 0.259 168 W C 0.575 177.189 176.519 0.159 0.000 1.253 168 W CA -0.429 56.852 57.345 -0.106 0.000 1.262 168 W CB -1.638 27.653 29.460 -0.282 0.000 1.122 168 W HN -0.117 nan 8.180 nan 0.000 0.607 169 F N 3.350 123.240 119.950 -0.100 0.000 2.375 169 F HA 0.306 4.833 4.527 -0.000 0.000 0.362 169 F C 0.051 175.930 175.800 0.131 0.000 1.129 169 F CA -1.599 56.402 58.000 0.003 0.000 1.154 169 F CB -0.208 38.572 39.000 -0.367 0.000 1.205 169 F HN -0.086 nan 8.300 nan 0.000 0.513 170 H N 6.107 124.907 119.070 -0.451 0.000 2.628 170 H HA 0.273 4.829 4.556 -0.000 0.000 0.250 170 H C 1.235 176.195 175.328 -0.614 0.000 1.442 170 H CA -0.423 55.337 56.048 -0.480 0.000 1.282 170 H CB 0.361 30.003 29.762 -0.201 0.000 1.487 170 H HN 0.933 nan 8.280 nan 0.000 0.544 171 G N 2.704 110.974 108.800 -0.884 0.000 2.563 171 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.995 171 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.995 171 G C 0.427 175.152 174.900 -0.292 0.000 1.295 171 G CA -0.111 44.612 45.100 -0.628 0.000 0.855 171 G HN 0.419 nan 8.290 nan 0.000 0.640 172 K N 0.192 120.488 120.400 -0.173 0.000 2.339 172 K HA 0.524 4.844 4.320 -0.000 0.000 0.286 172 K C -0.433 176.128 176.600 -0.064 0.000 1.050 172 K CA 0.087 56.322 56.287 -0.087 0.000 0.956 172 K CB 0.450 32.915 32.500 -0.058 0.000 0.990 172 K HN 0.333 nan 8.250 nan 0.000 0.475 173 I N 1.080 121.632 120.570 -0.029 0.000 2.841 173 I HA 0.011 4.181 4.170 -0.000 0.000 0.298 173 I C 0.004 176.121 176.117 0.000 0.000 1.304 173 I CA -0.495 60.797 61.300 -0.013 0.000 1.019 173 I CB 2.180 40.183 38.000 0.004 0.000 1.282 173 I HN 0.595 nan 8.210 nan 0.000 0.432 174 S N 4.549 120.247 115.700 -0.003 0.000 2.589 174 S HA 0.215 4.684 4.470 -0.000 0.000 0.265 174 S C 1.176 175.768 174.600 -0.013 0.000 1.342 174 S CA -0.107 58.088 58.200 -0.009 0.000 1.005 174 S CB 1.036 64.230 63.200 -0.010 0.000 0.909 174 S HN 0.789 nan 8.310 nan 0.000 0.555 175 R N 0.451 120.922 120.500 -0.049 0.000 2.152 175 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 175 R C 1.225 177.498 176.300 -0.046 0.000 1.117 175 R CA 1.827 57.855 56.100 -0.120 0.000 0.981 175 R CB -0.314 29.862 30.300 -0.206 0.000 0.870 175 R HN 0.833 nan 8.270 nan 0.000 0.451 176 E N -0.107 120.084 120.200 -0.014 0.000 2.127 176 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 176 E C 1.598 178.217 176.600 0.032 0.000 0.964 176 E CA 0.606 57.017 56.400 0.018 0.000 0.832 176 E CB -0.189 29.515 29.700 0.007 0.000 0.790 176 E HN 0.287 nan 8.360 nan 0.000 0.465 177 E N 0.808 121.020 120.200 0.020 0.000 2.208 177 E HA -0.261 4.089 4.350 -0.000 0.000 0.202 177 E C 1.534 178.160 176.600 0.043 0.000 1.014 177 E CA 1.931 58.345 56.400 0.022 0.000 0.819 177 E CB 0.043 29.751 29.700 0.013 0.000 0.735 177 E HN 0.306 nan 8.360 nan 0.000 0.469 178 S N 0.146 115.883 115.700 0.061 0.000 2.311 178 S HA -0.110 4.360 4.470 -0.000 0.000 0.209 178 S C 1.698 176.352 174.600 0.089 0.000 1.029 178 S CA 0.558 58.810 58.200 0.087 0.000 0.968 178 S CB -0.615 62.664 63.200 0.132 0.000 0.946 178 S HN 0.224 nan 8.310 nan 0.000 0.450 179 E N 1.870 122.150 120.200 0.133 0.000 2.164 179 E HA -0.378 3.972 4.350 -0.000 0.000 0.233 179 E C 2.457 179.091 176.600 0.056 0.000 1.073 179 E CA 2.199 58.661 56.400 0.102 0.000 0.941 179 E CB -0.594 29.177 29.700 0.118 0.000 0.820 179 E HN 0.824 nan 8.360 nan 0.000 0.486 180 Q N 0.758 120.587 119.800 0.049 0.000 1.927 180 Q HA -0.227 4.113 4.340 -0.000 0.000 0.210 180 Q C 2.297 178.317 176.000 0.033 0.000 1.001 180 Q CA 1.715 57.538 55.803 0.033 0.000 0.862 180 Q CB -0.663 28.090 28.738 0.026 0.000 0.934 180 Q HN 0.296 nan 8.270 nan 0.000 0.420 181 I N 0.737 121.331 120.570 0.040 0.000 2.358 181 I HA -0.250 3.920 4.170 -0.000 0.000 0.257 181 I C 2.130 178.273 176.117 0.045 0.000 1.123 181 I CA 1.279 62.608 61.300 0.048 0.000 1.393 181 I CB -0.329 37.719 38.000 0.080 0.000 1.073 181 I HN 0.299 nan 8.210 nan 0.000 0.437 182 V N -0.033 119.900 119.914 0.032 0.000 2.992 182 V HA -0.065 4.055 4.120 -0.000 0.000 0.250 182 V C 1.999 178.103 176.094 0.017 0.000 1.090 182 V CA 0.391 62.701 62.300 0.017 0.000 1.101 182 V CB 0.273 32.096 31.823 -0.001 0.000 0.743 182 V HN 0.229 nan 8.190 nan 0.000 0.468 183 L N 0.342 121.576 121.223 0.018 0.000 2.552 183 L HA 0.121 4.460 4.340 -0.000 0.000 0.227 183 L C 0.813 177.691 176.870 0.013 0.000 1.146 183 L CA 0.938 55.786 54.840 0.014 0.000 0.858 183 L CB -0.851 41.216 42.059 0.014 0.000 0.969 183 L HN 0.203 nan 8.230 nan 0.000 0.451 184 I N -0.552 120.027 120.570 0.016 0.000 2.581 184 I HA 0.481 4.651 4.170 -0.000 0.000 0.288 184 I C 1.332 177.457 176.117 0.014 0.000 1.047 184 I CA 0.021 61.329 61.300 0.013 0.000 1.374 184 I CB -0.152 37.857 38.000 0.014 0.000 1.423 184 I HN 0.280 nan 8.210 nan 0.000 0.549 185 G N 4.609 113.415 108.800 0.010 0.000 2.601 185 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.252 185 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.252 185 G C -0.173 174.735 174.900 0.013 0.000 1.294 185 G CA -0.189 44.918 45.100 0.011 0.000 0.912 185 G HN 0.780 nan 8.290 nan 0.000 0.574 186 S N 0.619 116.328 115.700 0.015 0.000 2.885 186 S HA 0.226 4.696 4.470 -0.000 0.000 0.334 186 S C 0.852 175.463 174.600 0.019 0.000 1.224 186 S CA 1.251 59.462 58.200 0.018 0.000 1.080 186 S CB 0.474 63.688 63.200 0.023 0.000 0.801 186 S HN 0.882 nan 8.310 nan 0.000 0.510 187 K N 0.970 121.379 120.400 0.015 0.000 2.811 187 K HA 0.167 4.487 4.320 -0.000 0.000 0.217 187 K C 0.574 177.184 176.600 0.017 0.000 1.115 187 K CA -0.413 55.883 56.287 0.014 0.000 1.179 187 K CB -0.310 32.194 32.500 0.006 0.000 0.994 187 K HN 0.580 nan 8.250 nan 0.000 0.464 188 T N -0.602 113.968 114.554 0.027 0.000 2.940 188 T HA 0.042 4.392 4.350 -0.000 0.000 0.309 188 T C 0.309 175.034 174.700 0.043 0.000 1.056 188 T CA -0.570 61.550 62.100 0.033 0.000 1.137 188 T CB 0.293 69.188 68.868 0.045 0.000 0.976 188 T HN 0.197 nan 8.240 nan 0.000 0.547 189 N N 1.948 120.671 118.700 0.038 0.000 2.513 189 N HA 0.353 5.093 4.740 -0.000 0.000 0.268 189 N C 1.399 176.960 175.510 0.086 0.000 1.180 189 N CA 1.311 54.391 53.050 0.050 0.000 0.948 189 N CB 0.631 39.136 38.487 0.030 0.000 1.083 189 N HN 1.137 nan 8.380 nan 0.000 0.455 190 G N 1.346 110.213 108.800 0.112 0.000 2.157 190 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 190 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 190 G C 0.286 175.318 174.900 0.220 0.000 0.979 190 G CA 0.364 45.547 45.100 0.138 0.000 0.650 190 G HN 0.677 nan 8.290 nan 0.000 0.529 191 K N 0.276 120.784 120.400 0.180 0.000 2.448 191 K HA 0.516 4.836 4.320 -0.000 0.000 0.278 191 K C 0.382 177.126 176.600 0.238 0.000 1.009 191 K CA -0.028 56.373 56.287 0.190 0.000 0.995 191 K CB 0.012 32.564 32.500 0.085 0.000 0.917 191 K HN 0.685 nan 8.250 nan 0.000 0.481 192 F N 3.240 123.222 119.950 0.052 0.000 2.715 192 F HA 0.700 5.227 4.527 -0.000 0.000 0.318 192 F C -1.666 174.168 175.800 0.057 0.000 1.141 192 F CA -1.373 56.653 58.000 0.042 0.000 0.950 192 F CB 0.885 39.909 39.000 0.041 0.000 1.374 192 F HN 0.418 nan 8.300 nan 0.000 0.477 193 L N 0.915 122.119 121.223 -0.032 0.000 2.869 193 L HA 0.790 5.130 4.340 -0.000 0.000 0.265 193 L C -2.139 174.856 176.870 0.208 0.000 1.011 193 L CA -1.191 53.585 54.840 -0.106 0.000 0.913 193 L CB 2.578 44.276 42.059 -0.601 0.000 1.490 193 L HN 0.916 nan 8.230 nan 0.000 0.410 194 I N 0.237 121.019 120.570 0.354 0.000 2.499 194 I HA 0.710 4.880 4.170 -0.000 0.000 0.288 194 I C -0.831 175.549 176.117 0.438 0.000 1.048 194 I CA -0.723 60.832 61.300 0.425 0.000 1.062 194 I CB 1.959 40.283 38.000 0.540 0.000 1.238 194 I HN 0.790 nan 8.210 nan 0.000 0.426 195 R N 4.262 124.938 120.500 0.293 0.000 2.778 195 R HA 0.932 5.272 4.340 -0.000 0.000 0.277 195 R C -0.634 175.762 176.300 0.160 0.000 0.977 195 R CA -0.754 55.459 56.100 0.188 0.000 0.950 195 R CB 1.462 31.823 30.300 0.102 0.000 1.165 195 R HN 0.738 nan 8.270 nan 0.000 0.474 196 A N 1.857 124.686 122.820 0.016 0.000 2.304 196 A HA 0.586 4.906 4.320 -0.000 0.000 0.271 196 A C -0.316 177.309 177.584 0.069 0.000 1.091 196 A CA -0.676 51.314 52.037 -0.078 0.000 0.812 196 A CB 0.445 19.295 19.000 -0.249 0.000 1.056 196 A HN 0.774 nan 8.150 nan 0.000 0.489 197 R N -0.386 120.204 120.500 0.150 0.000 2.944 197 R HA 0.329 4.669 4.340 -0.000 0.000 0.233 197 R C 0.182 176.547 176.300 0.108 0.000 1.346 197 R CA -0.760 55.409 56.100 0.115 0.000 1.082 197 R CB 0.343 30.720 30.300 0.129 0.000 1.434 197 R HN 0.702 nan 8.270 nan 0.000 0.510 198 D N 0.348 120.797 120.400 0.082 0.000 2.191 198 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 198 D C 0.722 177.077 176.300 0.091 0.000 1.003 198 D CA 1.817 55.859 54.000 0.071 0.000 0.867 198 D CB -0.052 40.779 40.800 0.051 0.000 0.926 198 D HN 0.286 nan 8.370 nan 0.000 0.450 199 N N -0.129 118.650 118.700 0.130 0.000 2.483 199 N HA 0.012 4.752 4.740 -0.000 0.000 0.271 199 N C 0.057 175.700 175.510 0.220 0.000 1.350 199 N CA 0.149 53.285 53.050 0.144 0.000 0.886 199 N CB 0.298 38.859 38.487 0.123 0.000 1.106 199 N HN -0.220 nan 8.380 nan 0.000 0.441 200 N N -2.146 116.714 118.700 0.267 0.000 2.286 200 N HA 0.345 5.085 4.740 -0.000 0.000 0.245 200 N C -0.245 175.421 175.510 0.260 0.000 1.363 200 N CA 0.065 53.343 53.050 0.380 0.000 0.822 200 N CB 1.211 39.830 38.487 0.220 0.000 1.345 200 N HN 0.456 nan 8.380 nan 0.000 0.494 201 G N -1.290 107.621 108.800 0.184 0.000 2.759 201 G HA2 0.109 4.069 3.960 -0.000 0.000 0.197 201 G HA3 0.109 4.069 3.960 -0.000 0.000 0.197 201 G C 0.011 174.856 174.900 -0.093 0.000 1.067 201 G CA 0.060 45.147 45.100 -0.020 0.000 0.742 201 G HN 0.193 nan 8.290 nan 0.000 0.651 202 S N 0.148 115.918 115.700 0.118 0.000 2.437 202 S HA 0.750 5.220 4.470 -0.000 0.000 0.305 202 S C -1.209 173.692 174.600 0.500 0.000 1.109 202 S CA -0.675 57.614 58.200 0.148 0.000 1.099 202 S CB 0.499 63.778 63.200 0.131 0.000 1.004 202 S HN 0.136 nan 8.310 nan 0.000 0.475 203 Y N 1.135 121.494 120.300 0.098 0.000 2.790 203 Y HA 0.857 5.407 4.550 -0.000 0.000 0.323 203 Y C 0.305 176.281 175.900 0.127 0.000 1.230 203 Y CA -1.785 56.396 58.100 0.136 0.000 1.121 203 Y CB 1.230 39.789 38.460 0.165 0.000 1.328 203 Y HN 0.792 nan 8.280 nan 0.000 0.514 204 A N 0.481 123.512 122.820 0.351 0.000 2.587 204 A HA 0.720 5.040 4.320 -0.000 0.000 0.293 204 A C -2.135 175.610 177.584 0.267 0.000 1.087 204 A CA -0.732 51.459 52.037 0.256 0.000 0.692 204 A CB 1.802 20.924 19.000 0.203 0.000 1.291 204 A HN 0.672 nan 8.150 nan 0.000 0.407 205 L N 1.274 122.643 121.223 0.243 0.000 2.305 205 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 205 L C -1.235 175.766 176.870 0.219 0.000 1.013 205 L CA -0.539 54.438 54.840 0.229 0.000 0.819 205 L CB 1.034 43.189 42.059 0.161 0.000 1.227 205 L HN 0.883 nan 8.230 nan 0.000 0.417 206 C N 5.682 125.095 119.300 0.190 0.000 2.408 206 C HA 0.756 5.216 4.460 -0.000 0.000 0.321 206 C C -0.133 174.901 174.990 0.073 0.000 1.245 206 C CA -1.089 57.963 59.018 0.056 0.000 1.523 206 C CB 0.673 28.463 27.740 0.084 0.000 2.178 206 C HN 0.799 nan 8.230 nan 0.000 0.488 207 L N 1.962 123.187 121.223 0.003 0.000 2.540 207 L HA 0.880 5.220 4.340 -0.000 0.000 0.256 207 L C -1.652 175.238 176.870 0.033 0.000 1.001 207 L CA -0.797 54.093 54.840 0.085 0.000 0.843 207 L CB 1.691 43.838 42.059 0.147 0.000 1.436 207 L HN 0.640 nan 8.230 nan 0.000 0.410 208 L N 2.222 123.491 121.223 0.075 0.000 2.289 208 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 208 L C -1.112 175.832 176.870 0.123 0.000 1.049 208 L CA 0.398 55.276 54.840 0.063 0.000 0.804 208 L CB 0.912 42.998 42.059 0.045 0.000 1.195 208 L HN 0.794 nan 8.230 nan 0.000 0.428 209 H N 4.427 123.489 119.070 -0.013 0.000 3.177 209 H HA 0.381 4.937 4.556 -0.000 0.000 0.314 209 H C -1.037 174.285 175.328 -0.009 0.000 1.059 209 H CA -0.331 55.713 56.048 -0.006 0.000 1.515 209 H CB 0.563 30.320 29.762 -0.008 0.000 1.672 209 H HN 0.726 nan 8.280 nan 0.000 0.514 210 E N 3.856 123.850 120.200 -0.343 0.000 2.271 210 E HA -0.227 4.123 4.350 -0.000 0.000 0.223 210 E C 1.182 177.707 176.600 -0.126 0.000 1.223 210 E CA 1.228 57.462 56.400 -0.277 0.000 0.704 210 E CB -2.052 27.400 29.700 -0.413 0.000 1.194 210 E HN 1.225 nan 8.360 nan 0.000 0.375 211 G N -0.248 108.510 108.800 -0.071 0.000 2.353 211 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.258 211 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.258 211 G C 0.417 175.305 174.900 -0.020 0.000 1.013 211 G CA 1.168 46.246 45.100 -0.035 0.000 0.622 211 G HN 0.521 nan 8.290 nan 0.000 0.535 212 K N 0.307 120.698 120.400 -0.016 0.000 2.118 212 K HA 0.645 4.965 4.320 -0.000 0.000 0.267 212 K C -0.135 176.458 176.600 -0.012 0.000 0.991 212 K CA -0.645 55.640 56.287 -0.003 0.000 0.916 212 K CB 1.499 34.006 32.500 0.012 0.000 1.041 212 K HN 0.032 nan 8.250 nan 0.000 0.455 213 V N 5.403 125.286 119.914 -0.051 0.000 2.472 213 V HA 0.350 4.470 4.120 -0.000 0.000 0.290 213 V C -0.570 175.373 176.094 -0.251 0.000 1.037 213 V CA -0.714 61.504 62.300 -0.137 0.000 0.908 213 V CB 1.192 32.913 31.823 -0.170 0.000 0.985 213 V HN 0.627 nan 8.190 nan 0.000 0.454 214 L N 5.784 126.827 121.223 -0.300 0.000 2.341 214 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 214 L C -0.506 176.086 176.870 -0.464 0.000 1.005 214 L CA -0.624 53.996 54.840 -0.366 0.000 0.818 214 L CB 1.487 43.355 42.059 -0.317 0.000 1.259 214 L HN 0.557 nan 8.230 nan 0.000 0.418 215 H N 2.797 121.760 119.070 -0.179 0.000 2.488 215 H HA 0.365 4.920 4.556 -0.000 0.000 0.322 215 H C -1.318 173.908 175.328 -0.170 0.000 1.078 215 H CA -0.400 55.590 56.048 -0.096 0.000 1.260 215 H CB 1.550 31.288 29.762 -0.041 0.000 1.425 215 H HN 0.366 nan 8.280 nan 0.000 0.471 216 Y N 1.595 121.951 120.300 0.095 0.000 2.331 216 Y HA 0.217 4.767 4.550 -0.000 0.000 0.334 216 Y C 0.825 176.754 175.900 0.049 0.000 0.960 216 Y CA -0.657 57.459 58.100 0.026 0.000 1.130 216 Y CB 1.189 39.609 38.460 -0.066 0.000 1.164 216 Y HN 0.419 nan 8.280 nan 0.000 0.458 217 R N 3.936 124.563 120.500 0.212 0.000 2.489 217 R HA 0.387 4.727 4.340 -0.000 0.000 0.287 217 R C -0.974 175.397 176.300 0.118 0.000 1.053 217 R CA 0.298 56.485 56.100 0.145 0.000 1.036 217 R CB 0.276 30.642 30.300 0.110 0.000 0.966 217 R HN 0.682 nan 8.270 nan 0.000 0.432 218 I N 3.251 123.887 120.570 0.110 0.000 2.646 218 I HA 0.320 4.490 4.170 -0.000 0.000 0.299 218 I C -0.981 175.154 176.117 0.031 0.000 1.036 218 I CA -0.795 60.543 61.300 0.064 0.000 1.074 218 I CB 2.312 40.352 38.000 0.067 0.000 1.258 218 I HN 0.639 nan 8.210 nan 0.000 0.430 219 D N 3.271 123.665 120.400 -0.009 0.000 2.609 219 D HA 0.297 4.937 4.640 -0.000 0.000 0.239 219 D C -0.997 175.265 176.300 -0.063 0.000 1.229 219 D CA -0.955 53.025 54.000 -0.033 0.000 0.808 219 D CB 1.442 42.246 40.800 0.007 0.000 1.448 219 D HN 0.282 nan 8.370 nan 0.000 0.433 220 K N 1.255 121.607 120.400 -0.080 0.000 2.347 220 K HA 0.268 4.588 4.320 -0.000 0.000 0.262 220 K C -0.689 175.887 176.600 -0.040 0.000 1.052 220 K CA -0.657 55.583 56.287 -0.078 0.000 0.946 220 K CB 0.325 32.756 32.500 -0.114 0.000 1.220 220 K HN 0.492 nan 8.250 nan 0.000 0.450 221 D N 3.714 124.098 120.400 -0.027 0.000 2.369 221 D HA 0.030 4.670 4.640 -0.000 0.000 0.241 221 D C 1.419 177.705 176.300 -0.023 0.000 1.271 221 D CA 0.257 54.247 54.000 -0.017 0.000 0.942 221 D CB 0.437 41.232 40.800 -0.008 0.000 1.129 221 D HN 0.407 nan 8.370 nan 0.000 0.476 222 K N -0.162 120.228 120.400 -0.017 0.000 2.090 222 K HA -0.237 4.082 4.320 -0.000 0.000 0.218 222 K C 2.036 178.619 176.600 -0.029 0.000 1.055 222 K CA 3.019 59.295 56.287 -0.018 0.000 0.941 222 K CB -2.308 30.184 32.500 -0.013 0.000 0.722 222 K HN 0.750 nan 8.250 nan 0.000 0.458 223 T N -1.725 112.806 114.554 -0.039 0.000 3.113 223 T HA 0.346 4.696 4.350 -0.000 0.000 0.263 223 T C 1.564 176.222 174.700 -0.070 0.000 1.143 223 T CA 0.821 62.887 62.100 -0.057 0.000 1.090 223 T CB -0.247 68.575 68.868 -0.078 0.000 0.922 223 T HN 1.625 nan 8.240 nan 0.000 0.521 224 G N 1.170 109.933 108.800 -0.061 0.000 2.149 224 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.235 224 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.235 224 G C -0.163 174.688 174.900 -0.082 0.000 1.018 224 G CA -0.308 44.752 45.100 -0.067 0.000 0.728 224 G HN 0.486 nan 8.290 nan 0.000 0.508 225 K N 0.303 120.657 120.400 -0.076 0.000 2.316 225 K HA 0.624 4.944 4.320 -0.000 0.000 0.267 225 K C 0.521 177.111 176.600 -0.016 0.000 1.025 225 K CA -0.674 55.573 56.287 -0.067 0.000 0.896 225 K CB 0.727 33.169 32.500 -0.097 0.000 1.124 225 K HN 0.211 nan 8.250 nan 0.000 0.451 226 L N 1.801 123.029 121.223 0.009 0.000 2.436 226 L HA 0.581 4.921 4.340 -0.000 0.000 0.265 226 L C 0.084 177.045 176.870 0.152 0.000 1.168 226 L CA -0.193 54.654 54.840 0.012 0.000 0.815 226 L CB 0.731 42.745 42.059 -0.075 0.000 1.109 226 L HN 0.707 nan 8.230 nan 0.000 0.462 227 S N 0.673 116.441 115.700 0.114 0.000 2.697 227 S HA 0.436 4.906 4.470 -0.000 0.000 0.313 227 S C -0.730 173.943 174.600 0.121 0.000 0.954 227 S CA -1.025 57.298 58.200 0.205 0.000 0.831 227 S CB -0.404 62.917 63.200 0.202 0.000 1.030 227 S HN 0.512 nan 8.310 nan 0.000 0.466 228 I N 2.125 122.767 120.570 0.120 0.000 2.872 228 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 228 I C -2.021 174.140 176.117 0.074 0.000 1.216 228 I CA -1.434 59.902 61.300 0.060 0.000 1.424 228 I CB -0.042 37.939 38.000 -0.031 0.000 1.351 228 I HN 0.432 nan 8.210 nan 0.000 0.592 229 P HA -0.060 nan 4.420 nan 0.000 0.260 229 P C -0.162 177.173 177.300 0.059 0.000 1.172 229 P CA 0.536 63.673 63.100 0.062 0.000 0.760 229 P CB 0.221 31.961 31.700 0.066 0.000 0.773 230 E N -0.653 119.578 120.200 0.051 0.000 3.170 230 E HA -0.179 4.171 4.350 -0.000 0.000 0.284 230 E C 0.621 177.255 176.600 0.056 0.000 0.967 230 E CA 1.449 57.876 56.400 0.045 0.000 0.919 230 E CB -2.151 27.575 29.700 0.043 0.000 1.469 230 E HN 0.668 nan 8.360 nan 0.000 0.444 231 G N -0.471 108.378 108.800 0.082 0.000 2.685 231 G HA2 0.624 4.584 3.960 -0.000 0.000 0.298 231 G HA3 0.624 4.584 3.960 -0.000 0.000 0.298 231 G C 0.030 175.000 174.900 0.117 0.000 1.277 231 G CA -0.099 45.082 45.100 0.135 0.000 0.986 231 G HN 0.350 nan 8.290 nan 0.000 0.487 232 K N -0.112 120.347 120.400 0.099 0.000 2.505 232 K HA 0.209 4.529 4.320 -0.000 0.000 0.272 232 K C 0.247 176.704 176.600 -0.238 0.000 0.963 232 K CA 0.693 56.857 56.287 -0.205 0.000 0.932 232 K CB -0.124 32.088 32.500 -0.480 0.000 0.924 232 K HN 0.655 nan 8.250 nan 0.000 0.520 233 K N 0.177 120.229 120.400 -0.580 0.000 2.324 233 K HA 0.692 5.012 4.320 -0.000 0.000 0.253 233 K C -1.298 174.975 176.600 -0.544 0.000 0.932 233 K CA -0.575 55.542 56.287 -0.283 0.000 0.799 233 K CB 1.219 33.705 32.500 -0.023 0.000 1.154 233 K HN 0.496 nan 8.250 nan 0.000 0.425 234 F N -0.076 119.897 119.950 0.038 0.000 2.640 234 F HA 0.294 4.821 4.527 -0.000 0.000 0.324 234 F C 0.916 176.704 175.800 -0.020 0.000 1.077 234 F CA -1.204 56.823 58.000 0.045 0.000 0.965 234 F CB 0.779 39.775 39.000 -0.006 0.000 1.351 234 F HN 0.406 nan 8.300 nan 0.000 0.487 235 D N -0.727 119.793 120.400 0.199 0.000 2.271 235 D HA 0.086 4.726 4.640 -0.000 0.000 0.206 235 D C 0.885 177.226 176.300 0.069 0.000 0.967 235 D CA 1.348 55.381 54.000 0.055 0.000 0.867 235 D CB 0.386 41.217 40.800 0.051 0.000 0.960 235 D HN 0.677 nan 8.370 nan 0.000 0.509 236 T N -3.469 111.178 114.554 0.155 0.000 2.618 236 T HA 0.450 4.800 4.350 -0.000 0.000 0.286 236 T C 0.467 175.208 174.700 0.068 0.000 1.027 236 T CA -0.650 61.499 62.100 0.081 0.000 1.063 236 T CB 0.645 69.618 68.868 0.175 0.000 1.440 236 T HN -0.168 nan 8.240 nan 0.000 0.505 237 L N -0.741 120.509 121.223 0.046 0.000 2.445 237 L HA 0.342 4.682 4.340 -0.000 0.000 0.207 237 L C 2.559 179.528 176.870 0.166 0.000 1.053 237 L CA -0.115 54.732 54.840 0.011 0.000 0.841 237 L CB -0.787 41.285 42.059 0.022 0.000 1.074 237 L HN 0.840 nan 8.230 nan 0.000 0.479 238 W N 1.397 122.745 121.300 0.080 0.000 2.321 238 W HA -0.206 4.453 4.660 -0.000 0.000 0.285 238 W C 1.705 178.212 176.519 -0.021 0.000 1.213 238 W CA 1.289 58.721 57.345 0.144 0.000 1.205 238 W CB -1.417 28.193 29.460 0.250 0.000 1.134 238 W HN 0.360 nan 8.180 nan 0.000 0.549 239 Q N 0.513 120.381 119.800 0.113 0.000 2.061 239 Q HA -0.067 4.273 4.340 -0.000 0.000 0.195 239 Q C 2.628 178.535 176.000 -0.154 0.000 0.967 239 Q CA 1.435 57.164 55.803 -0.122 0.000 0.829 239 Q CB -0.568 28.268 28.738 0.164 0.000 0.900 239 Q HN 0.389 nan 8.270 nan 0.000 0.450 240 L N 0.430 121.437 121.223 -0.361 0.000 2.021 240 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 240 L C 2.249 178.866 176.870 -0.422 0.000 1.074 240 L CA 1.244 55.507 54.840 -0.961 0.000 0.760 240 L CB -0.322 41.247 42.059 -0.816 0.000 0.889 240 L HN 0.073 nan 8.230 nan 0.000 0.433 241 V N -0.107 119.597 119.914 -0.350 0.000 2.221 241 V HA -0.301 3.819 4.120 -0.000 0.000 0.242 241 V C 2.504 178.432 176.094 -0.278 0.000 1.041 241 V CA 2.108 64.174 62.300 -0.391 0.000 0.995 241 V CB -0.528 30.850 31.823 -0.742 0.000 0.635 241 V HN 0.559 nan 8.190 nan 0.000 0.448 242 E N -0.676 119.369 120.200 -0.257 0.000 2.245 242 E HA -0.378 3.972 4.350 -0.000 0.000 0.217 242 E C 2.135 178.630 176.600 -0.175 0.000 1.069 242 E CA 2.446 58.720 56.400 -0.210 0.000 0.877 242 E CB -0.331 29.204 29.700 -0.276 0.000 0.757 242 E HN 0.798 nan 8.360 nan 0.000 0.464 243 H N -1.121 117.787 119.070 -0.270 0.000 2.294 243 H HA -0.101 4.455 4.556 -0.000 0.000 0.306 243 H C 1.669 176.912 175.328 -0.142 0.000 1.065 243 H CA 1.423 57.298 56.048 -0.290 0.000 1.343 243 H CB -0.461 29.151 29.762 -0.251 0.000 1.396 243 H HN 0.192 nan 8.280 nan 0.000 0.506 244 Y N 1.635 121.878 120.300 -0.094 0.000 2.651 244 Y HA -0.074 4.476 4.550 -0.000 0.000 0.296 244 Y C 2.670 178.406 175.900 -0.272 0.000 1.150 244 Y CA 1.124 59.102 58.100 -0.203 0.000 1.348 244 Y CB 0.042 38.406 38.460 -0.160 0.000 0.983 244 Y HN 0.242 nan 8.280 nan 0.000 0.555 245 S N -1.615 113.994 115.700 -0.152 0.000 2.528 245 S HA -0.092 4.378 4.470 -0.000 0.000 0.219 245 S C 1.323 175.885 174.600 -0.064 0.000 0.985 245 S CA 0.499 58.590 58.200 -0.182 0.000 0.914 245 S CB -0.312 62.762 63.200 -0.211 0.000 0.776 245 S HN 0.685 nan 8.310 nan 0.000 0.526 246 Y N 1.969 122.111 120.300 -0.263 0.000 2.483 246 Y HA 0.508 5.058 4.550 -0.000 0.000 0.258 246 Y C 0.078 175.819 175.900 -0.266 0.000 1.083 246 Y CA -0.327 57.629 58.100 -0.239 0.000 1.283 246 Y CB 0.332 38.653 38.460 -0.231 0.000 1.178 246 Y HN -0.002 nan 8.280 nan 0.000 0.515 247 K N 0.327 120.633 120.400 -0.157 0.000 2.565 247 K HA 0.566 4.886 4.320 -0.000 0.000 0.251 247 K C 0.325 176.836 176.600 -0.149 0.000 0.956 247 K CA 0.163 56.259 56.287 -0.319 0.000 0.809 247 K CB 1.802 34.071 32.500 -0.385 0.000 1.267 247 K HN 0.003 nan 8.250 nan 0.000 0.438 248 A N 2.732 125.504 122.820 -0.079 0.000 1.917 248 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 248 A C 0.752 178.419 177.584 0.138 0.000 1.182 248 A CA 2.108 54.159 52.037 0.022 0.000 0.633 248 A CB -0.738 18.253 19.000 -0.015 0.000 0.819 248 A HN 1.054 nan 8.150 nan 0.000 0.448 249 D N -2.620 117.822 120.400 0.069 0.000 2.692 249 D HA -0.116 4.524 4.640 -0.000 0.000 0.233 249 D C 0.971 177.390 176.300 0.198 0.000 1.172 249 D CA 2.035 56.115 54.000 0.133 0.000 0.636 249 D CB -1.378 39.526 40.800 0.173 0.000 1.028 249 D HN 1.393 nan 8.370 nan 0.000 0.419 250 G N -1.521 107.332 108.800 0.088 0.000 2.424 250 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.207 250 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.207 250 G C 0.469 175.333 174.900 -0.060 0.000 1.061 250 G CA -0.093 45.026 45.100 0.031 0.000 0.657 250 G HN 0.518 nan 8.290 nan 0.000 0.508 251 L N 2.122 123.256 121.223 -0.149 0.000 2.525 251 L HA 0.207 4.547 4.340 -0.000 0.000 0.278 251 L C 2.077 178.923 176.870 -0.041 0.000 1.218 251 L CA -0.879 53.798 54.840 -0.271 0.000 0.878 251 L CB 0.307 42.174 42.059 -0.320 0.000 1.127 251 L HN 0.111 nan 8.230 nan 0.000 0.492 252 L N 2.438 123.696 121.223 0.060 0.000 2.456 252 L HA -0.127 4.213 4.340 -0.000 0.000 0.225 252 L C 1.022 177.813 176.870 -0.131 0.000 1.142 252 L CA 1.605 56.384 54.840 -0.102 0.000 0.796 252 L CB -1.309 40.558 42.059 -0.320 0.000 0.920 252 L HN 0.935 nan 8.230 nan 0.000 0.446 253 R N -2.883 117.585 120.500 -0.053 0.000 2.789 253 R HA 0.386 4.726 4.340 -0.000 0.000 0.279 253 R C -1.484 174.805 176.300 -0.018 0.000 1.010 253 R CA -0.437 55.658 56.100 -0.007 0.000 0.855 253 R CB 1.141 31.481 30.300 0.067 0.000 1.312 253 R HN -0.277 nan 8.270 nan 0.000 0.479 254 V N 1.880 121.781 119.914 -0.022 0.000 2.973 254 V HA 0.536 4.656 4.120 -0.000 0.000 0.314 254 V C -0.145 175.899 176.094 -0.084 0.000 1.066 254 V CA -0.993 61.273 62.300 -0.056 0.000 1.021 254 V CB 1.348 33.127 31.823 -0.073 0.000 1.076 254 V HN 0.675 nan 8.190 nan 0.000 0.462 255 L N 4.497 125.603 121.223 -0.195 0.000 2.483 255 L HA 0.296 4.635 4.340 -0.000 0.000 0.276 255 L C 1.225 177.990 176.870 -0.174 0.000 1.213 255 L CA 0.754 55.367 54.840 -0.378 0.000 0.843 255 L CB 0.972 42.494 42.059 -0.896 0.000 1.107 255 L HN 1.092 nan 8.230 nan 0.000 0.487 256 T N -1.073 113.509 114.554 0.046 0.000 2.614 256 T HA 0.272 4.622 4.350 -0.000 0.000 0.163 256 T C 0.133 175.048 174.700 0.359 0.000 0.806 256 T CA -0.011 62.189 62.100 0.166 0.000 1.020 256 T CB 0.150 69.104 68.868 0.144 0.000 2.539 256 T HN 0.325 nan 8.240 nan 0.000 0.380 257 V N 1.579 121.697 119.914 0.340 0.000 2.427 257 V HA 0.658 4.778 4.120 -0.000 0.000 0.286 257 V C -2.842 173.337 176.094 0.142 0.000 1.034 257 V CA -2.888 59.572 62.300 0.267 0.000 0.893 257 V CB 0.852 32.762 31.823 0.144 0.000 0.982 257 V HN 0.534 nan 8.190 nan 0.000 0.452 258 P HA 0.075 nan 4.420 nan 0.000 0.264 258 P C 0.298 177.520 177.300 -0.130 0.000 1.229 258 P CA -0.020 62.907 63.100 -0.289 0.000 0.780 258 P CB 0.402 32.142 31.700 0.065 0.000 0.808 259 C N 4.814 123.989 119.300 -0.209 0.000 2.611 259 C HA 0.013 4.473 4.460 -0.000 0.000 0.416 259 C C 1.013 176.067 174.990 0.106 0.000 1.366 259 C CA 0.167 59.152 59.018 -0.054 0.000 1.761 259 C CB -1.114 26.552 27.740 -0.123 0.000 2.619 259 C HN 0.528 nan 8.230 nan 0.000 0.606 260 Q N 3.163 123.021 119.800 0.096 0.000 2.352 260 Q HA 0.480 4.820 4.340 -0.000 0.000 0.260 260 Q C 0.064 176.093 176.000 0.048 0.000 0.976 260 Q CA 0.605 56.448 55.803 0.067 0.000 0.881 260 Q CB 0.737 29.483 28.738 0.014 0.000 1.235 260 Q HN 0.926 nan 8.270 nan 0.000 0.419 261 K N 4.015 124.286 120.400 -0.214 0.000 2.123 261 K HA 0.499 4.819 4.320 -0.000 0.000 0.259 261 K C 0.215 176.653 176.600 -0.269 0.000 0.960 261 K CA -0.570 55.394 56.287 -0.540 0.000 0.872 261 K CB 0.278 32.244 32.500 -0.890 0.000 1.079 261 K HN 0.718 nan 8.250 nan 0.000 0.440 262 I N 0.000 120.432 120.570 -0.231 0.000 2.984 262 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 262 I CA 0.000 61.213 61.300 -0.146 0.000 1.566 262 I CB 0.000 37.924 38.000 -0.126 0.000 1.214 262 I HN 0.000 nan 8.210 nan 0.000 0.494