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 3dd8_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.345 175.328 0.028 0.000 0.993 4 H CA 0.000 56.062 56.048 0.022 0.000 1.023 4 H CB 0.000 29.764 29.762 0.002 0.000 1.292 5 W N 1.748 123.055 121.300 0.010 0.000 2.170 5 W HA 0.512 5.161 4.660 -0.019 0.000 0.336 5 W C -0.510 176.004 176.519 -0.009 0.000 1.283 5 W CA 0.381 57.703 57.345 -0.038 0.000 1.224 5 W CB -0.057 29.228 29.460 -0.292 0.000 1.132 5 W HN 0.687 nan 8.180 nan 0.000 0.571 6 G N 1.513 110.419 108.800 0.177 0.000 2.896 6 G HA2 0.407 4.332 3.960 -0.059 0.000 0.247 6 G HA3 0.407 4.332 3.960 -0.059 0.000 0.247 6 G C -1.579 173.281 174.900 -0.068 0.000 1.187 6 G CA -0.656 44.359 45.100 -0.141 0.000 0.837 6 G HN 0.500 nan 8.290 nan 0.000 0.559 7 Y N 0.450 120.749 120.300 -0.002 0.000 2.563 7 Y HA 0.411 4.918 4.550 -0.072 0.000 0.250 7 Y C 1.662 177.516 175.900 -0.076 0.000 1.126 7 Y CA -0.100 57.998 58.100 -0.003 0.000 1.231 7 Y CB 1.138 39.577 38.460 -0.035 0.000 1.288 7 Y HN 0.651 nan 8.280 nan 0.000 0.537 8 G N 0.284 109.107 108.800 0.038 0.000 2.588 8 G HA2 0.069 3.994 3.960 -0.059 0.000 0.278 8 G HA3 0.069 3.994 3.960 -0.059 0.000 0.278 8 G C 0.769 175.668 174.900 -0.001 0.000 1.307 8 G CA -0.384 44.737 45.100 0.034 0.000 1.016 8 G HN 0.179 nan 8.290 nan 0.000 0.503 9 K N -1.431 118.951 120.400 -0.029 0.000 2.211 9 K HA -0.061 4.224 4.320 -0.059 0.000 0.203 9 K C 1.781 178.231 176.600 -0.250 0.000 1.050 9 K CA 1.066 57.260 56.287 -0.155 0.000 0.945 9 K CB -0.031 32.315 32.500 -0.258 0.000 0.732 9 K HN 0.640 nan 8.250 nan 0.000 0.451 10 H N -1.070 117.955 119.070 -0.075 0.000 2.592 10 H HA 0.071 4.591 4.556 -0.061 0.000 0.265 10 H C 0.406 175.342 175.328 -0.653 0.000 0.955 10 H CA 0.709 56.572 56.048 -0.309 0.000 1.175 10 H CB 0.445 30.102 29.762 -0.174 0.000 1.433 10 H HN 0.327 nan 8.280 nan 0.000 0.537 11 N N -0.590 117.987 118.700 -0.206 0.000 2.167 11 N HA 0.114 4.818 4.740 -0.059 0.000 0.234 11 N C 0.645 176.263 175.510 0.181 0.000 1.312 11 N CA 0.227 53.244 53.050 -0.055 0.000 0.861 11 N CB 0.062 38.561 38.487 0.020 0.000 1.217 11 N HN 0.157 nan 8.380 nan 0.000 0.504 12 G N 1.111 109.957 108.800 0.076 0.000 2.525 12 G HA2 0.361 4.285 3.960 -0.059 0.000 0.287 12 G HA3 0.361 4.285 3.960 -0.059 0.000 0.287 12 G C -1.584 172.850 174.900 -0.776 0.000 1.350 12 G CA -1.327 43.685 45.100 -0.147 0.000 1.039 12 G HN -0.111 nan 8.290 nan 0.000 0.513 13 P HA -0.143 nan 4.420 nan 0.000 0.218 13 P C 1.690 178.523 177.300 -0.779 0.000 1.146 13 P CA 1.535 63.595 63.100 -1.733 0.000 0.820 13 P CB 0.175 31.244 31.700 -1.051 0.000 0.778 14 E N -1.523 118.403 120.200 -0.456 0.000 2.427 14 E HA -0.181 4.133 4.350 -0.059 0.000 0.196 14 E C 1.182 177.668 176.600 -0.190 0.000 1.028 14 E CA 1.136 57.373 56.400 -0.272 0.000 0.864 14 E CB -0.820 28.709 29.700 -0.285 0.000 0.813 14 E HN 0.455 nan 8.360 nan 0.000 0.514 15 H N -1.487 117.527 119.070 -0.094 0.000 2.648 15 H HA 0.064 4.586 4.556 -0.057 0.000 0.265 15 H C 1.009 176.392 175.328 0.091 0.000 0.961 15 H CA 0.013 56.066 56.048 0.009 0.000 1.185 15 H CB 0.094 29.873 29.762 0.028 0.000 1.449 15 H HN 0.202 nan 8.280 nan 0.000 0.523 16 W N 1.897 123.260 121.300 0.105 0.000 2.374 16 W HA -0.136 4.489 4.660 -0.058 0.000 0.288 16 W C 2.401 178.966 176.519 0.077 0.000 1.218 16 W CA 1.383 58.780 57.345 0.086 0.000 1.245 16 W CB -1.186 28.280 29.460 0.010 0.000 1.126 16 W HN 0.562 nan 8.180 nan 0.000 0.545 17 H N -0.781 118.444 119.070 0.259 0.000 2.489 17 H HA -0.053 4.468 4.556 -0.058 0.000 0.295 17 H C 1.841 177.220 175.328 0.086 0.000 1.082 17 H CA 1.871 58.010 56.048 0.150 0.000 1.295 17 H CB -0.610 29.195 29.762 0.072 0.000 1.380 17 H HN 0.031 nan 8.280 nan 0.000 0.548 18 K N 0.105 120.183 120.400 -0.537 0.000 2.025 18 K HA -0.106 4.179 4.320 -0.059 0.000 0.207 18 K C 1.430 177.889 176.600 -0.235 0.000 1.049 18 K CA 1.472 57.529 56.287 -0.384 0.000 0.933 18 K CB 0.114 32.398 32.500 -0.359 0.000 0.714 18 K HN 0.354 nan 8.250 nan 0.000 0.438 19 D N -0.560 119.670 120.400 -0.283 0.000 2.213 19 D HA -0.013 4.592 4.640 -0.059 0.000 0.205 19 D C -0.162 175.640 176.300 -0.829 0.000 0.961 19 D CA 0.908 54.547 54.000 -0.602 0.000 0.853 19 D CB 0.324 40.608 40.800 -0.859 0.000 0.967 19 D HN 0.040 nan 8.370 nan 0.000 0.496 20 F N 0.640 120.559 119.950 -0.053 0.000 2.564 20 F HA 0.275 4.766 4.527 -0.061 0.000 0.361 20 F C -1.662 174.153 175.800 0.024 0.000 1.161 20 F CA -1.979 55.998 58.000 -0.039 0.000 1.198 20 F CB 1.763 40.699 39.000 -0.106 0.000 1.424 20 F HN -0.212 nan 8.300 nan 0.000 0.517 21 P HA -0.181 nan 4.420 nan 0.000 0.221 21 P C 1.839 179.217 177.300 0.130 0.000 1.145 21 P CA 1.238 64.417 63.100 0.131 0.000 0.795 21 P CB 0.643 32.387 31.700 0.073 0.000 0.775 22 I N -0.565 120.082 120.570 0.128 0.000 2.916 22 I HA -0.177 3.958 4.170 -0.059 0.000 0.267 22 I C 2.026 178.207 176.117 0.107 0.000 1.263 22 I CA 0.527 61.886 61.300 0.100 0.000 1.471 22 I CB -0.204 37.846 38.000 0.084 0.000 1.089 22 I HN -0.115 nan 8.210 nan 0.000 0.468 23 A N 0.536 123.446 122.820 0.151 0.000 2.032 23 A HA -0.220 4.064 4.320 -0.059 0.000 0.221 23 A C 1.966 179.611 177.584 0.103 0.000 1.165 23 A CA 1.484 53.616 52.037 0.159 0.000 0.645 23 A CB -0.321 18.832 19.000 0.254 0.000 0.807 23 A HN 0.458 nan 8.150 nan 0.000 0.453 24 K N -0.086 120.362 120.400 0.080 0.000 2.493 24 K HA 0.245 4.530 4.320 -0.059 0.000 0.207 24 K C 0.896 177.515 176.600 0.032 0.000 1.033 24 K CA 0.068 56.373 56.287 0.030 0.000 1.161 24 K CB 0.497 32.994 32.500 -0.005 0.000 0.873 24 K HN 0.396 nan 8.250 nan 0.000 0.491 25 G N 0.825 109.655 108.800 0.050 0.000 2.611 25 G HA2 -0.033 3.892 3.960 -0.059 0.000 0.273 25 G HA3 -0.033 3.892 3.960 -0.059 0.000 0.273 25 G C 0.518 175.445 174.900 0.044 0.000 1.305 25 G CA -0.344 44.785 45.100 0.048 0.000 1.010 25 G HN 0.097 nan 8.290 nan 0.000 0.509 26 E N -0.599 119.629 120.200 0.047 0.000 2.442 26 E HA -0.016 4.299 4.350 -0.059 0.000 0.195 26 E C 1.304 177.945 176.600 0.068 0.000 1.030 26 E CA 0.301 56.729 56.400 0.047 0.000 0.869 26 E CB 0.316 30.041 29.700 0.042 0.000 0.857 26 E HN 0.634 nan 8.360 nan 0.000 0.505 27 R N 0.553 121.105 120.500 0.088 0.000 2.701 27 R HA 0.263 4.567 4.340 -0.059 0.000 0.281 27 R C -0.155 176.241 176.300 0.159 0.000 1.367 27 R CA -0.424 55.755 56.100 0.132 0.000 1.510 27 R CB 0.357 30.743 30.300 0.144 0.000 1.306 27 R HN -0.241 nan 8.270 nan 0.000 0.682 28 Q N 0.908 120.783 119.800 0.124 0.000 2.299 28 Q HA 0.374 4.679 4.340 -0.059 0.000 0.246 28 Q C -0.451 175.630 176.000 0.136 0.000 0.935 28 Q CA -0.067 55.809 55.803 0.122 0.000 0.887 28 Q CB 2.095 30.882 28.738 0.081 0.000 1.223 28 Q HN 0.356 nan 8.270 nan 0.000 0.439 29 S N 2.185 117.964 115.700 0.131 0.000 2.600 29 S HA 0.662 5.096 4.470 -0.059 0.000 0.300 29 S C -2.328 172.238 174.600 -0.057 0.000 1.087 29 S CA -1.151 57.064 58.200 0.026 0.000 0.965 29 S CB 1.970 65.179 63.200 0.015 0.000 1.089 29 S HN 0.445 nan 8.310 nan 0.000 0.496 30 P HA 0.470 nan 4.420 nan 0.000 0.282 30 P C -0.927 176.190 177.300 -0.305 0.000 1.287 30 P CA -0.427 62.328 63.100 -0.576 0.000 0.792 30 P CB 0.536 31.734 31.700 -0.837 0.000 1.163 31 V N -4.117 115.618 119.914 -0.299 0.000 3.102 31 V HA 0.554 4.639 4.120 -0.059 0.000 0.312 31 V C -0.712 175.310 176.094 -0.120 0.000 1.135 31 V CA -1.115 61.059 62.300 -0.212 0.000 1.022 31 V CB 1.473 33.068 31.823 -0.380 0.000 1.056 31 V HN 0.399 nan 8.190 nan 0.000 0.436 32 D N 0.940 121.268 120.400 -0.119 0.000 2.351 32 D HA 0.397 5.002 4.640 -0.059 0.000 0.251 32 D C -0.309 175.896 176.300 -0.159 0.000 1.137 32 D CA -0.004 53.937 54.000 -0.099 0.000 0.879 32 D CB 0.793 41.540 40.800 -0.088 0.000 1.181 32 D HN 0.630 nan 8.370 nan 0.000 0.448 33 I N 3.269 123.726 120.570 -0.187 0.000 2.287 33 I HA 0.126 4.261 4.170 -0.059 0.000 0.290 33 I C -0.055 175.859 176.117 -0.338 0.000 1.069 33 I CA -0.482 60.608 61.300 -0.350 0.000 1.237 33 I CB 0.894 38.530 38.000 -0.607 0.000 1.418 33 I HN 0.388 nan 8.210 nan 0.000 0.481 34 D N 4.387 124.646 120.400 -0.235 0.000 2.402 34 D HA 0.020 4.625 4.640 -0.059 0.000 0.235 34 D C 1.646 177.856 176.300 -0.151 0.000 1.226 34 D CA -0.097 53.819 54.000 -0.139 0.000 0.918 34 D CB 0.922 41.683 40.800 -0.065 0.000 1.043 34 D HN 0.655 nan 8.370 nan 0.000 0.506 35 T N 1.015 115.459 114.554 -0.183 0.000 2.897 35 T HA -0.234 4.081 4.350 -0.059 0.000 0.271 35 T C 1.331 175.936 174.700 -0.157 0.000 1.084 35 T CA 1.069 63.074 62.100 -0.159 0.000 1.123 35 T CB -0.201 68.591 68.868 -0.127 0.000 0.865 35 T HN 0.508 nan 8.240 nan 0.000 0.496 36 H N 0.084 119.174 119.070 0.033 0.000 2.553 36 H HA 0.233 4.754 4.556 -0.059 0.000 0.265 36 H C 1.538 176.880 175.328 0.023 0.000 0.964 36 H CA 1.022 57.094 56.048 0.040 0.000 1.156 36 H CB 0.379 30.156 29.762 0.025 0.000 1.411 36 H HN 0.461 nan 8.280 nan 0.000 0.558 37 T N -0.210 114.396 114.554 0.087 0.000 2.990 37 T HA 0.247 4.562 4.350 -0.059 0.000 0.249 37 T C 1.105 175.823 174.700 0.030 0.000 1.039 37 T CA 0.069 62.198 62.100 0.048 0.000 1.036 37 T CB 0.347 69.226 68.868 0.017 0.000 0.994 37 T HN 0.268 nan 8.240 nan 0.000 0.489 38 A N 2.070 124.903 122.820 0.022 0.000 2.450 38 A HA 0.483 4.768 4.320 -0.059 0.000 0.255 38 A C 0.183 177.803 177.584 0.060 0.000 1.096 38 A CA -0.102 51.964 52.037 0.048 0.000 0.778 38 A CB 0.220 19.266 19.000 0.077 0.000 1.031 38 A HN 0.234 nan 8.150 nan 0.000 0.494 39 K N 2.214 122.638 120.400 0.041 0.000 2.182 39 K HA 0.300 4.585 4.320 -0.059 0.000 0.262 39 K C -0.933 175.658 176.600 -0.015 0.000 0.957 39 K CA -0.604 55.698 56.287 0.025 0.000 0.842 39 K CB 0.954 33.466 32.500 0.019 0.000 1.099 39 K HN 0.733 nan 8.250 nan 0.000 0.438 40 Y N 2.891 123.114 120.300 -0.129 0.000 2.717 40 Y HA -0.080 4.434 4.550 -0.059 0.000 0.330 40 Y C -0.270 175.565 175.900 -0.107 0.000 1.217 40 Y CA 0.425 58.417 58.100 -0.180 0.000 1.506 40 Y CB 0.568 38.936 38.460 -0.155 0.000 1.268 40 Y HN 0.512 nan 8.280 nan 0.000 0.561 41 D N 8.398 128.264 120.400 -0.891 0.000 2.453 41 D HA 0.292 4.897 4.640 -0.059 0.000 0.238 41 D C -2.160 173.573 176.300 -0.945 0.000 1.088 41 D CA -2.572 51.022 54.000 -0.677 0.000 0.854 41 D CB 1.836 42.444 40.800 -0.319 0.000 1.076 41 D HN 0.338 nan 8.370 nan 0.000 0.533 42 P HA -0.070 nan 4.420 nan 0.000 0.223 42 P C 1.127 178.314 177.300 -0.189 0.000 1.151 42 P CA 0.665 63.530 63.100 -0.392 0.000 0.787 42 P CB 0.216 31.857 31.700 -0.098 0.000 0.788 43 S N -1.795 113.802 115.700 -0.171 0.000 2.561 43 S HA 0.023 4.457 4.470 -0.059 0.000 0.225 43 S C 0.772 175.330 174.600 -0.071 0.000 0.977 43 S CA 0.037 58.183 58.200 -0.089 0.000 0.926 43 S CB -0.935 62.225 63.200 -0.066 0.000 0.769 43 S HN -0.092 nan 8.310 nan 0.000 0.533 44 L N 2.715 123.878 121.223 -0.100 0.000 2.410 44 L HA 0.427 4.732 4.340 -0.059 0.000 0.273 44 L C 0.306 177.174 176.870 -0.003 0.000 1.144 44 L CA 0.337 55.156 54.840 -0.034 0.000 0.863 44 L CB 0.386 42.424 42.059 -0.034 0.000 1.140 44 L HN 0.108 nan 8.230 nan 0.000 0.463 45 K N 4.807 125.218 120.400 0.018 0.000 2.102 45 K HA 0.357 4.642 4.320 -0.059 0.000 0.244 45 K C -2.208 174.420 176.600 0.047 0.000 1.021 45 K CA -1.257 55.041 56.287 0.019 0.000 0.913 45 K CB -0.014 32.487 32.500 0.001 0.000 1.062 45 K HN 0.345 nan 8.250 nan 0.000 0.485 46 P HA -0.052 nan 4.420 nan 0.000 0.265 46 P C -0.645 176.671 177.300 0.027 0.000 1.193 46 P CA 0.040 63.166 63.100 0.043 0.000 0.765 46 P CB 0.413 32.122 31.700 0.015 0.000 0.823 47 L N 2.407 123.663 121.223 0.055 0.000 2.380 47 L HA 0.252 4.556 4.340 -0.059 0.000 0.273 47 L C 0.373 177.188 176.870 -0.091 0.000 1.138 47 L CA 0.182 54.994 54.840 -0.046 0.000 0.832 47 L CB 0.804 42.830 42.059 -0.054 0.000 1.124 47 L HN 0.355 nan 8.230 nan 0.000 0.454 48 S N 3.644 119.255 115.700 -0.150 0.000 2.733 48 S HA 0.459 4.894 4.470 -0.059 0.000 0.307 48 S C -0.838 173.621 174.600 -0.235 0.000 1.127 48 S CA -0.578 57.529 58.200 -0.155 0.000 1.097 48 S CB 0.883 64.012 63.200 -0.118 0.000 1.003 48 S HN 0.326 nan 8.310 nan 0.000 0.477 49 V N 4.986 124.730 119.914 -0.283 0.000 2.311 49 V HA 0.466 4.551 4.120 -0.059 0.000 0.275 49 V C -0.176 175.653 176.094 -0.442 0.000 1.022 49 V CA -0.582 61.432 62.300 -0.477 0.000 0.830 49 V CB 1.248 32.737 31.823 -0.556 0.000 1.012 49 V HN 0.846 nan 8.190 nan 0.000 0.452 50 S N 4.767 120.241 115.700 -0.375 0.000 2.516 50 S HA 0.469 4.903 4.470 -0.059 0.000 0.268 50 S C 0.010 174.617 174.600 0.012 0.000 1.251 50 S CA -0.447 57.654 58.200 -0.164 0.000 1.153 50 S CB 0.087 63.238 63.200 -0.081 0.000 1.009 50 S HN 0.745 nan 8.310 nan 0.000 0.479 51 Y N 1.154 121.429 120.300 -0.042 0.000 2.531 51 Y HA 0.034 4.550 4.550 -0.056 0.000 0.249 51 Y C 1.893 177.778 175.900 -0.025 0.000 1.168 51 Y CA -0.673 57.401 58.100 -0.043 0.000 1.226 51 Y CB 0.396 38.824 38.460 -0.054 0.000 1.177 51 Y HN 0.576 nan 8.280 nan 0.000 0.527 52 D N 0.512 120.983 120.400 0.118 0.000 2.182 52 D HA -0.252 4.353 4.640 -0.059 0.000 0.201 52 D C 1.335 177.673 176.300 0.064 0.000 0.986 52 D CA 1.229 55.269 54.000 0.067 0.000 0.847 52 D CB -0.041 40.779 40.800 0.033 0.000 0.942 52 D HN 0.321 nan 8.370 nan 0.000 0.467 53 Q N 0.194 120.038 119.800 0.073 0.000 2.220 53 Q HA 0.378 4.683 4.340 -0.059 0.000 0.205 53 Q C -0.269 175.784 176.000 0.088 0.000 0.865 53 Q CA -0.211 55.632 55.803 0.066 0.000 0.960 53 Q CB 0.653 29.423 28.738 0.052 0.000 1.097 53 Q HN 0.364 nan 8.270 nan 0.000 0.493 54 A N 0.156 123.038 122.820 0.103 0.000 2.511 54 A HA 0.292 4.577 4.320 -0.059 0.000 0.242 54 A C -0.168 177.562 177.584 0.243 0.000 1.069 54 A CA 0.304 52.426 52.037 0.143 0.000 0.763 54 A CB 0.248 19.279 19.000 0.052 0.000 1.001 54 A HN 0.244 nan 8.150 nan 0.000 0.498 55 T N 2.577 117.331 114.554 0.333 0.000 2.977 55 T HA 0.434 4.749 4.350 -0.059 0.000 0.346 55 T C 0.261 175.096 174.700 0.225 0.000 1.140 55 T CA -0.099 62.145 62.100 0.241 0.000 1.040 55 T CB 0.311 69.268 68.868 0.148 0.000 1.046 55 T HN 0.906 nan 8.240 nan 0.000 0.494 56 S N 2.887 118.603 115.700 0.027 0.000 2.592 56 S HA 0.510 4.945 4.470 -0.059 0.000 0.271 56 S C 0.778 175.262 174.600 -0.193 0.000 1.326 56 S CA -0.783 57.142 58.200 -0.457 0.000 1.024 56 S CB 0.877 63.816 63.200 -0.436 0.000 0.921 56 S HN 0.588 nan 8.310 nan 0.000 0.527 57 L N 0.299 121.399 121.223 -0.204 0.000 2.713 57 L HA 0.398 4.703 4.340 -0.059 0.000 0.223 57 L C 0.590 177.438 176.870 -0.037 0.000 1.040 57 L CA -0.239 54.552 54.840 -0.082 0.000 0.894 57 L CB 0.080 42.105 42.059 -0.057 0.000 1.361 57 L HN 0.866 nan 8.230 nan 0.000 0.490 58 R N -0.466 120.003 120.500 -0.052 0.000 2.741 58 R HA 0.583 4.887 4.340 -0.059 0.000 0.276 58 R C -1.556 174.685 176.300 -0.098 0.000 1.028 58 R CA -0.619 55.473 56.100 -0.013 0.000 0.865 58 R CB 1.511 31.790 30.300 -0.035 0.000 1.268 58 R HN -0.032 nan 8.270 nan 0.000 0.475 59 I N 1.310 121.793 120.570 -0.146 0.000 2.509 59 I HA 0.623 4.758 4.170 -0.059 0.000 0.293 59 I C -1.692 174.331 176.117 -0.157 0.000 1.020 59 I CA -1.529 59.611 61.300 -0.267 0.000 1.088 59 I CB 1.964 39.601 38.000 -0.605 0.000 1.267 59 I HN 0.687 nan 8.210 nan 0.000 0.430 60 L N 7.967 129.134 121.223 -0.093 0.000 2.409 60 L HA 0.511 4.816 4.340 -0.059 0.000 0.272 60 L C -1.145 175.736 176.870 0.019 0.000 0.980 60 L CA -0.297 54.516 54.840 -0.045 0.000 0.826 60 L CB 1.591 43.626 42.059 -0.040 0.000 1.268 60 L HN 0.592 nan 8.230 nan 0.000 0.407 61 N N 3.139 121.844 118.700 0.008 0.000 2.401 61 N HA 0.113 4.818 4.740 -0.059 0.000 0.255 61 N C 0.025 175.542 175.510 0.012 0.000 1.110 61 N CA 0.002 53.081 53.050 0.050 0.000 0.949 61 N CB 0.631 39.129 38.487 0.018 0.000 1.110 61 N HN 0.771 nan 8.380 nan 0.000 0.490 62 N N 3.079 121.792 118.700 0.022 0.000 2.235 62 N HA 0.131 4.836 4.740 -0.059 0.000 0.209 62 N C 0.966 176.341 175.510 -0.224 0.000 1.122 62 N CA 0.296 53.325 53.050 -0.036 0.000 0.845 62 N CB -0.065 38.449 38.487 0.046 0.000 1.004 62 N HN 0.623 nan 8.380 nan 0.000 0.499 63 G N -0.138 108.546 108.800 -0.193 0.000 2.179 63 G HA2 -0.310 3.615 3.960 -0.059 0.000 0.260 63 G HA3 -0.310 3.615 3.960 -0.059 0.000 0.260 63 G C 0.530 175.173 174.900 -0.428 0.000 0.977 63 G CA 0.742 45.649 45.100 -0.321 0.000 0.641 63 G HN 0.576 nan 8.290 nan 0.000 0.533 64 H N -1.029 118.141 119.070 0.166 0.000 2.573 64 H HA 0.641 5.202 4.556 0.008 0.000 0.236 64 H C 1.365 176.863 175.328 0.285 0.000 0.907 64 H CA 1.222 57.434 56.048 0.275 0.000 1.058 64 H CB 0.355 30.238 29.762 0.202 0.000 1.417 64 H HN 0.992 nan 8.280 nan 0.000 0.425 65 A N 0.921 123.895 122.820 0.255 0.000 2.765 65 A HA 0.555 4.839 4.320 -0.059 0.000 0.305 65 A C -1.705 176.007 177.584 0.214 0.000 1.229 65 A CA -0.637 51.488 52.037 0.148 0.000 0.653 65 A CB 0.548 19.536 19.000 -0.019 0.000 1.375 65 A HN 0.120 nan 8.150 nan 0.000 0.540 66 F N -0.236 119.836 119.950 0.203 0.000 2.520 66 F HA 0.737 5.216 4.527 -0.081 0.000 0.322 66 F C -0.657 175.175 175.800 0.053 0.000 1.103 66 F CA -1.003 57.027 58.000 0.051 0.000 0.926 66 F CB 1.101 40.060 39.000 -0.068 0.000 1.154 66 F HN 0.451 nan 8.300 nan 0.000 0.453 67 N N 1.985 120.745 118.700 0.099 0.000 2.408 67 N HA 0.532 5.237 4.740 -0.059 0.000 0.280 67 N C -1.496 173.930 175.510 -0.140 0.000 1.002 67 N CA -0.964 52.075 53.050 -0.018 0.000 0.907 67 N CB 2.432 40.903 38.487 -0.025 0.000 1.161 67 N HN 0.455 nan 8.380 nan 0.000 0.488 68 V N 2.342 122.011 119.914 -0.409 0.000 2.406 68 V HA 0.142 4.227 4.120 -0.059 0.000 0.272 68 V C 0.091 175.893 176.094 -0.486 0.000 1.043 68 V CA -0.281 61.647 62.300 -0.620 0.000 0.915 68 V CB 0.692 31.817 31.823 -1.163 0.000 0.988 68 V HN 0.672 nan 8.190 nan 0.000 0.466 69 E N 4.166 124.144 120.200 -0.371 0.000 2.214 69 E HA 0.610 4.925 4.350 -0.059 0.000 0.274 69 E C -1.366 175.006 176.600 -0.380 0.000 0.977 69 E CA -0.386 55.881 56.400 -0.222 0.000 0.827 69 E CB 1.840 31.463 29.700 -0.129 0.000 1.130 69 E HN 0.497 nan 8.360 nan 0.000 0.394 70 F N 0.641 120.583 119.950 -0.013 0.000 2.546 70 F HA 0.172 4.665 4.527 -0.057 0.000 0.320 70 F C 0.208 176.035 175.800 0.045 0.000 1.076 70 F CA -1.084 56.933 58.000 0.027 0.000 0.928 70 F CB 1.415 40.429 39.000 0.024 0.000 1.189 70 F HN 0.305 nan 8.300 nan 0.000 0.465 71 D N 1.974 122.511 120.400 0.228 0.000 2.346 71 D HA 0.058 4.663 4.640 -0.059 0.000 0.260 71 D C 0.071 176.492 176.300 0.201 0.000 1.252 71 D CA 0.057 54.158 54.000 0.169 0.000 0.895 71 D CB 0.446 41.320 40.800 0.124 0.000 1.097 71 D HN 0.552 nan 8.370 nan 0.000 0.489 72 D N 0.900 121.432 120.400 0.221 0.000 2.501 72 D HA -0.059 4.546 4.640 -0.059 0.000 0.224 72 D C 0.858 177.332 176.300 0.289 0.000 1.202 72 D CA -0.160 54.004 54.000 0.274 0.000 0.829 72 D CB -0.393 40.681 40.800 0.458 0.000 1.023 72 D HN 0.212 nan 8.370 nan 0.000 0.499 73 S N -1.047 114.774 115.700 0.201 0.000 2.555 73 S HA 0.007 4.441 4.470 -0.059 0.000 0.230 73 S C 0.755 175.436 174.600 0.134 0.000 0.978 73 S CA 0.139 58.443 58.200 0.173 0.000 0.934 73 S CB -0.093 63.178 63.200 0.119 0.000 0.766 73 S HN 0.293 nan 8.310 nan 0.000 0.533 74 Q N -0.168 119.696 119.800 0.108 0.000 2.501 74 Q HA 0.339 4.644 4.340 -0.059 0.000 0.288 74 Q C -1.678 174.339 176.000 0.029 0.000 1.051 74 Q CA -0.872 54.968 55.803 0.062 0.000 0.788 74 Q CB 1.323 30.093 28.738 0.054 0.000 1.469 74 Q HN -0.004 nan 8.270 nan 0.000 0.416 75 D N 1.480 121.879 120.400 -0.002 0.000 2.885 75 D HA 0.052 4.657 4.640 -0.059 0.000 0.234 75 D C 0.180 176.480 176.300 -0.001 0.000 1.129 75 D CA 0.546 54.528 54.000 -0.031 0.000 0.991 75 D CB 0.293 41.066 40.800 -0.045 0.000 1.137 75 D HN 0.294 nan 8.370 nan 0.000 0.459 76 K N 0.220 120.633 120.400 0.022 0.000 2.035 76 K HA 0.170 4.455 4.320 -0.059 0.000 0.213 76 K C 0.869 177.503 176.600 0.057 0.000 1.027 76 K CA 0.344 56.658 56.287 0.044 0.000 0.950 76 K CB 0.118 32.658 32.500 0.068 0.000 0.790 76 K HN 0.082 nan 8.250 nan 0.000 0.448 77 A N 2.023 124.879 122.820 0.060 0.000 2.302 77 A HA 0.407 4.692 4.320 -0.059 0.000 0.295 77 A C -0.291 177.389 177.584 0.161 0.000 1.235 77 A CA -0.475 51.641 52.037 0.131 0.000 0.876 77 A CB -0.128 18.831 19.000 -0.067 0.000 1.133 77 A HN 0.206 nan 8.150 nan 0.000 0.533 78 V N 1.301 121.321 119.914 0.176 0.000 3.040 78 V HA 0.785 4.870 4.120 -0.059 0.000 0.312 78 V C -0.660 175.437 176.094 0.005 0.000 1.115 78 V CA -1.045 61.312 62.300 0.095 0.000 0.998 78 V CB 1.870 33.688 31.823 -0.008 0.000 1.042 78 V HN 0.758 nan 8.190 nan 0.000 0.433 79 L N 3.196 124.361 121.223 -0.096 0.000 2.362 79 L HA 0.748 5.053 4.340 -0.059 0.000 0.275 79 L C -0.365 176.387 176.870 -0.196 0.000 0.998 79 L CA -0.454 54.206 54.840 -0.300 0.000 0.820 79 L CB 1.760 43.408 42.059 -0.685 0.000 1.270 79 L HN 1.119 nan 8.230 nan 0.000 0.415 80 K N 2.601 122.883 120.400 -0.196 0.000 2.367 80 K HA 0.865 5.149 4.320 -0.059 0.000 0.272 80 K C -0.138 176.368 176.600 -0.157 0.000 1.046 80 K CA -0.301 55.905 56.287 -0.136 0.000 0.895 80 K CB 1.677 34.138 32.500 -0.065 0.000 1.512 80 K HN 0.656 nan 8.250 nan 0.000 0.433 81 G N -0.702 108.033 108.800 -0.109 0.000 2.693 81 G HA2 0.166 4.091 3.960 -0.059 0.000 0.226 81 G HA3 0.166 4.091 3.960 -0.059 0.000 0.226 81 G C 0.584 175.417 174.900 -0.111 0.000 1.354 81 G CA 0.365 45.412 45.100 -0.088 0.000 0.873 81 G HN 1.749 nan 8.290 nan 0.000 0.562 82 G N -0.723 108.052 108.800 -0.042 0.000 2.622 82 G HA2 -0.082 3.842 3.960 -0.059 0.000 0.307 82 G HA3 -0.082 3.842 3.960 -0.059 0.000 0.307 82 G C -0.292 174.606 174.900 -0.003 0.000 1.226 82 G CA 1.762 46.874 45.100 0.020 0.000 0.997 82 G HN 1.585 nan 8.290 nan 0.000 0.551 83 P HA 0.231 nan 4.420 nan 0.000 0.249 83 P C 0.720 177.975 177.300 -0.075 0.000 1.229 83 P CA 0.372 63.450 63.100 -0.036 0.000 0.788 83 P CB 0.044 31.728 31.700 -0.028 0.000 1.072 84 L N 0.995 122.139 121.223 -0.131 0.000 2.331 84 L HA 0.284 4.589 4.340 -0.059 0.000 0.278 84 L C 0.325 177.192 176.870 -0.006 0.000 1.106 84 L CA -0.282 54.481 54.840 -0.128 0.000 0.824 84 L CB 0.356 42.238 42.059 -0.295 0.000 1.142 84 L HN -0.231 nan 8.230 nan 0.000 0.443 85 D N 3.082 123.526 120.400 0.074 0.000 2.232 85 D HA 0.494 5.098 4.640 -0.059 0.000 0.242 85 D C 0.618 176.978 176.300 0.100 0.000 1.093 85 D CA 0.539 54.577 54.000 0.062 0.000 0.845 85 D CB 1.901 42.726 40.800 0.041 0.000 1.124 85 D HN 0.769 nan 8.370 nan 0.000 0.467 86 G N 2.591 111.414 108.800 0.038 0.000 2.584 86 G HA2 -0.189 3.736 3.960 -0.059 0.000 0.229 86 G HA3 -0.189 3.736 3.960 -0.059 0.000 0.229 86 G C -0.482 174.447 174.900 0.048 0.000 1.320 86 G CA -0.517 44.581 45.100 -0.003 0.000 0.891 86 G HN 0.508 nan 8.290 nan 0.000 0.573 87 T N 0.548 115.070 114.554 -0.053 0.000 2.807 87 T HA 0.620 4.935 4.350 -0.059 0.000 0.279 87 T C -1.083 173.526 174.700 -0.151 0.000 0.993 87 T CA -0.087 61.986 62.100 -0.044 0.000 0.970 87 T CB 1.420 70.221 68.868 -0.113 0.000 0.950 87 T HN 0.513 nan 8.240 nan 0.000 0.441 88 Y N 1.667 121.855 120.300 -0.187 0.000 2.328 88 Y HA 0.455 4.969 4.550 -0.060 0.000 0.333 88 Y C 0.827 176.618 175.900 -0.182 0.000 0.958 88 Y CA -1.130 56.856 58.100 -0.189 0.000 1.167 88 Y CB 1.346 39.728 38.460 -0.129 0.000 1.151 88 Y HN 0.308 nan 8.280 nan 0.000 0.470 89 R N 2.619 122.922 120.500 -0.328 0.000 2.308 89 R HA 0.280 4.585 4.340 -0.059 0.000 0.305 89 R C -0.849 175.401 176.300 -0.084 0.000 1.053 89 R CA -0.970 54.944 56.100 -0.309 0.000 0.957 89 R CB 0.922 30.802 30.300 -0.700 0.000 1.022 89 R HN 0.541 nan 8.270 nan 0.000 0.461 90 L N 4.736 125.980 121.223 0.034 0.000 2.477 90 L HA 0.058 4.363 4.340 -0.059 0.000 0.272 90 L C 0.577 177.424 176.870 -0.039 0.000 1.157 90 L CA 0.881 55.608 54.840 -0.188 0.000 0.889 90 L CB 0.490 42.295 42.059 -0.424 0.000 1.158 90 L HN 0.785 nan 8.230 nan 0.000 0.473 91 I N 2.744 123.348 120.570 0.057 0.000 3.445 91 I HA 0.179 4.313 4.170 -0.059 0.000 0.288 91 I C -0.162 176.072 176.117 0.196 0.000 1.198 91 I CA 0.100 61.519 61.300 0.198 0.000 1.417 91 I CB 0.263 38.400 38.000 0.227 0.000 1.205 91 I HN 0.893 nan 8.210 nan 0.000 0.448 92 Q N 0.235 120.123 119.800 0.147 0.000 2.756 92 Q HA 0.387 4.692 4.340 -0.059 0.000 0.295 92 Q C -1.261 174.860 176.000 0.200 0.000 0.903 92 Q CA -0.842 55.081 55.803 0.200 0.000 0.768 92 Q CB 1.303 30.077 28.738 0.059 0.000 1.472 92 Q HN 0.155 nan 8.270 nan 0.000 0.416 93 F N -1.416 118.656 119.950 0.202 0.000 2.620 93 F HA 0.933 5.428 4.527 -0.052 0.000 0.320 93 F C -0.787 175.018 175.800 0.009 0.000 1.069 93 F CA -0.629 57.385 58.000 0.023 0.000 0.953 93 F CB 1.954 40.925 39.000 -0.048 0.000 1.322 93 F HN 0.887 nan 8.300 nan 0.000 0.479 94 H N -0.950 118.192 119.070 0.120 0.000 2.948 94 H HA 0.592 5.116 4.556 -0.054 0.000 0.315 94 H C -2.360 172.814 175.328 -0.257 0.000 1.360 94 H CA -1.127 54.854 56.048 -0.111 0.000 1.125 94 H CB 1.598 31.305 29.762 -0.091 0.000 1.844 94 H HN 0.659 nan 8.280 nan 0.000 0.529 95 F N 0.002 119.938 119.950 -0.023 0.000 2.611 95 F HA 0.477 4.964 4.527 -0.066 0.000 0.324 95 F C 0.247 176.119 175.800 0.120 0.000 1.061 95 F CA -0.670 57.423 58.000 0.154 0.000 0.954 95 F CB 1.829 41.069 39.000 0.400 0.000 1.301 95 F HN 0.413 nan 8.300 nan 0.000 0.482 96 H N 0.127 119.536 119.070 0.564 0.000 2.538 96 H HA 0.384 4.908 4.556 -0.053 0.000 0.353 96 H C -1.384 174.292 175.328 0.580 0.000 1.109 96 H CA -0.894 55.392 56.048 0.398 0.000 1.192 96 H CB 2.082 32.026 29.762 0.303 0.000 1.555 96 H HN 0.831 nan 8.280 nan 0.000 0.518 97 W N 1.356 122.910 121.300 0.422 0.000 3.038 97 W HA 0.687 5.301 4.660 -0.076 0.000 0.347 97 W C -0.864 175.869 176.519 0.358 0.000 1.219 97 W CA -1.356 56.190 57.345 0.336 0.000 1.142 97 W CB 0.586 30.247 29.460 0.336 0.000 1.484 97 W HN 0.690 nan 8.180 nan 0.000 0.586 98 G N -0.248 108.839 108.800 0.478 0.000 2.597 98 G HA2 0.416 4.341 3.960 -0.059 0.000 0.317 98 G HA3 0.416 4.341 3.960 -0.059 0.000 0.317 98 G C 0.310 175.432 174.900 0.370 0.000 1.230 98 G CA -0.411 44.923 45.100 0.389 0.000 0.996 98 G HN 0.931 nan 8.290 nan 0.000 0.490 99 S N -1.218 114.662 115.700 0.300 0.000 2.489 99 S HA 0.186 4.621 4.470 -0.059 0.000 0.228 99 S C 0.631 175.341 174.600 0.182 0.000 0.995 99 S CA 0.453 58.792 58.200 0.230 0.000 0.934 99 S CB -0.138 63.178 63.200 0.193 0.000 0.771 99 S HN 0.206 nan 8.310 nan 0.000 0.522 100 L N 1.153 122.479 121.223 0.171 0.000 2.415 100 L HA 0.490 4.795 4.340 -0.059 0.000 0.256 100 L C -0.007 176.920 176.870 0.093 0.000 1.010 100 L CA -0.426 54.482 54.840 0.114 0.000 0.826 100 L CB 1.467 43.580 42.059 0.091 0.000 1.405 100 L HN -0.078 nan 8.230 nan 0.000 0.410 101 D N 1.149 121.584 120.400 0.059 0.000 2.263 101 D HA -0.068 4.536 4.640 -0.059 0.000 0.208 101 D C 1.610 177.916 176.300 0.009 0.000 0.971 101 D CA 1.297 55.320 54.000 0.038 0.000 0.867 101 D CB 0.237 41.049 40.800 0.019 0.000 0.929 101 D HN 0.804 nan 8.370 nan 0.000 0.492 102 G N -0.147 108.652 108.800 -0.002 0.000 3.181 102 G HA2 0.053 3.978 3.960 -0.059 0.000 0.219 102 G HA3 0.053 3.978 3.960 -0.059 0.000 0.219 102 G C 0.262 175.114 174.900 -0.079 0.000 1.182 102 G CA -0.121 44.952 45.100 -0.044 0.000 0.791 102 G HN 0.358 nan 8.290 nan 0.000 0.537 103 Q N -3.303 116.450 119.800 -0.078 0.000 2.578 103 Q HA 0.578 4.883 4.340 -0.059 0.000 0.284 103 Q C -0.009 175.848 176.000 -0.238 0.000 0.960 103 Q CA -0.481 55.183 55.803 -0.231 0.000 0.809 103 Q CB 1.367 30.026 28.738 -0.131 0.000 1.462 103 Q HN 0.365 nan 8.270 nan 0.000 0.392 104 G N 0.702 109.115 108.800 -0.644 0.000 3.511 104 G HA2 -0.124 3.800 3.960 -0.059 0.000 0.218 104 G HA3 -0.124 3.800 3.960 -0.059 0.000 0.218 104 G C 0.027 174.780 174.900 -0.245 0.000 1.001 104 G CA 0.107 44.985 45.100 -0.370 0.000 0.877 104 G HN 1.166 nan 8.290 nan 0.000 0.450 105 S N 0.481 116.087 115.700 -0.157 0.000 2.603 105 S HA 0.581 5.016 4.470 -0.059 0.000 0.268 105 S C 0.816 175.430 174.600 0.024 0.000 1.317 105 S CA 0.588 58.858 58.200 0.118 0.000 1.012 105 S CB 2.140 65.568 63.200 0.381 0.000 0.926 105 S HN 0.348 nan 8.310 nan 0.000 0.539 106 E N 0.813 121.119 120.200 0.177 0.000 2.065 106 E HA 0.024 4.339 4.350 -0.059 0.000 0.191 106 E C -0.129 176.470 176.600 -0.002 0.000 0.960 106 E CA 0.486 56.943 56.400 0.095 0.000 0.824 106 E CB -0.211 29.481 29.700 -0.013 0.000 0.793 106 E HN 0.786 nan 8.360 nan 0.000 0.459 107 H N 0.746 119.930 119.070 0.189 0.000 2.707 107 H HA 0.104 4.624 4.556 -0.059 0.000 0.359 107 H C 0.106 175.614 175.328 0.299 0.000 1.113 107 H CA 0.471 56.650 56.048 0.218 0.000 1.422 107 H CB 0.829 30.749 29.762 0.264 0.000 1.443 107 H HN 0.042 nan 8.280 nan 0.000 0.591 108 T N -0.815 113.876 114.554 0.228 0.000 2.924 108 T HA 0.628 4.942 4.350 -0.059 0.000 0.291 108 T C -0.767 173.922 174.700 -0.018 0.000 1.045 108 T CA -1.020 61.114 62.100 0.055 0.000 1.015 108 T CB 1.302 70.150 68.868 -0.034 0.000 1.103 108 T HN 0.278 nan 8.240 nan 0.000 0.496 109 V N 2.422 122.266 119.914 -0.115 0.000 2.376 109 V HA 0.336 4.421 4.120 -0.059 0.000 0.287 109 V C -0.514 175.498 176.094 -0.135 0.000 1.015 109 V CA -0.712 61.489 62.300 -0.165 0.000 0.834 109 V CB 0.902 32.656 31.823 -0.115 0.000 1.001 109 V HN 1.113 nan 8.190 nan 0.000 0.428 110 D N 4.979 125.302 120.400 -0.129 0.000 2.692 110 D HA -0.190 4.415 4.640 -0.059 0.000 0.233 110 D C 1.047 177.302 176.300 -0.075 0.000 1.172 110 D CA 0.950 54.907 54.000 -0.072 0.000 0.636 110 D CB -0.431 40.355 40.800 -0.025 0.000 1.028 110 D HN 0.829 nan 8.370 nan 0.000 0.419 111 K N -2.787 117.561 120.400 -0.086 0.000 3.547 111 K HA -0.263 4.022 4.320 -0.059 0.000 0.309 111 K C 0.560 177.091 176.600 -0.114 0.000 1.324 111 K CA 1.203 57.441 56.287 -0.082 0.000 0.988 111 K CB -1.367 31.098 32.500 -0.059 0.000 1.261 111 K HN 0.589 nan 8.250 nan 0.000 0.444 112 K N 2.455 122.761 120.400 -0.158 0.000 2.339 112 K HA 0.124 4.409 4.320 -0.059 0.000 0.286 112 K C -0.464 175.963 176.600 -0.289 0.000 1.050 112 K CA 0.061 56.201 56.287 -0.246 0.000 0.956 112 K CB 0.498 32.800 32.500 -0.331 0.000 0.990 112 K HN -0.017 nan 8.250 nan 0.000 0.475 113 K N 3.762 123.995 120.400 -0.280 0.000 2.211 113 K HA 0.169 4.454 4.320 -0.059 0.000 0.275 113 K C -0.847 175.577 176.600 -0.292 0.000 1.024 113 K CA -0.552 55.583 56.287 -0.253 0.000 0.887 113 K CB 0.813 33.146 32.500 -0.279 0.000 1.084 113 K HN 0.388 nan 8.250 nan 0.000 0.463 114 Y N 0.120 120.318 120.300 -0.170 0.000 2.392 114 Y HA 0.164 4.678 4.550 -0.060 0.000 0.323 114 Y C 1.439 177.325 175.900 -0.024 0.000 1.291 114 Y CA -0.104 57.949 58.100 -0.077 0.000 1.345 114 Y CB 1.068 39.527 38.460 -0.001 0.000 1.320 114 Y HN 0.729 nan 8.280 nan 0.000 0.518 115 A N 0.838 123.786 122.820 0.213 0.000 2.014 115 A HA 0.401 4.686 4.320 -0.059 0.000 0.218 115 A C 0.771 178.481 177.584 0.210 0.000 1.163 115 A CA 1.478 53.599 52.037 0.141 0.000 0.652 115 A CB -0.489 18.573 19.000 0.103 0.000 0.808 115 A HN 0.733 nan 8.150 nan 0.000 0.449 116 A N -1.615 121.377 122.820 0.286 0.000 2.564 116 A HA 0.676 4.960 4.320 -0.059 0.000 0.291 116 A C -1.093 176.731 177.584 0.400 0.000 1.102 116 A CA -0.292 51.974 52.037 0.381 0.000 0.660 116 A CB 0.720 19.965 19.000 0.407 0.000 1.283 116 A HN 0.189 nan 8.150 nan 0.000 0.430 117 E N -0.088 120.361 120.200 0.415 0.000 2.278 117 E HA 0.493 4.807 4.350 -0.059 0.000 0.272 117 E C -1.968 174.714 176.600 0.137 0.000 0.890 117 E CA -0.649 55.901 56.400 0.249 0.000 0.770 117 E CB 1.753 31.569 29.700 0.194 0.000 1.212 117 E HN 0.761 nan 8.360 nan 0.000 0.415 118 L N 4.686 125.923 121.223 0.024 0.000 2.292 118 L HA 0.404 4.709 4.340 -0.059 0.000 0.284 118 L C -1.429 175.344 176.870 -0.162 0.000 1.065 118 L CA 0.034 54.698 54.840 -0.294 0.000 0.806 118 L CB 0.792 42.673 42.059 -0.296 0.000 1.175 118 L HN 0.613 nan 8.230 nan 0.000 0.431 119 H N 5.561 124.461 119.070 -0.284 0.000 2.587 119 H HA 0.472 4.992 4.556 -0.060 0.000 0.325 119 H C -1.019 174.178 175.328 -0.219 0.000 1.012 119 H CA -0.832 55.100 56.048 -0.194 0.000 1.213 119 H CB 1.414 31.065 29.762 -0.186 0.000 1.431 119 H HN 0.514 nan 8.280 nan 0.000 0.492 120 L N 4.722 125.980 121.223 0.059 0.000 2.262 120 L HA 0.284 4.589 4.340 -0.059 0.000 0.288 120 L C -0.516 176.314 176.870 -0.067 0.000 1.035 120 L CA -0.708 54.151 54.840 0.031 0.000 0.820 120 L CB 1.141 43.276 42.059 0.127 0.000 1.204 120 L HN 0.364 nan 8.230 nan 0.000 0.424 121 V N 2.652 122.484 119.914 -0.138 0.000 2.439 121 V HA 0.390 4.475 4.120 -0.059 0.000 0.282 121 V C -0.546 175.440 176.094 -0.181 0.000 1.039 121 V CA -0.623 61.658 62.300 -0.032 0.000 0.913 121 V CB 1.085 33.005 31.823 0.162 0.000 0.983 121 V HN 0.632 nan 8.190 nan 0.000 0.460 122 H N 3.177 122.364 119.070 0.197 0.000 2.717 122 H HA 0.601 5.123 4.556 -0.056 0.000 0.366 122 H C -0.882 174.698 175.328 0.419 0.000 1.132 122 H CA -0.638 55.553 56.048 0.239 0.000 1.180 122 H CB 1.572 31.421 29.762 0.144 0.000 1.678 122 H HN 0.794 nan 8.280 nan 0.000 0.537 123 W N 1.500 123.025 121.300 0.375 0.000 2.666 123 W HA 0.421 5.046 4.660 -0.059 0.000 0.334 123 W C -0.621 175.873 176.519 -0.041 0.000 1.051 123 W CA -0.952 56.531 57.345 0.230 0.000 1.224 123 W CB 0.850 30.463 29.460 0.254 0.000 1.405 123 W HN 0.479 nan 8.180 nan 0.000 0.513 124 N N 3.455 122.034 118.700 -0.201 0.000 2.423 124 N HA -0.034 4.671 4.740 -0.059 0.000 0.275 124 N C 0.678 176.034 175.510 -0.255 0.000 1.283 124 N CA 0.627 53.227 53.050 -0.751 0.000 0.932 124 N CB 0.696 38.792 38.487 -0.651 0.000 1.185 124 N HN 0.550 nan 8.380 nan 0.000 0.483 128 Y N 1.614 121.957 120.300 0.071 0.000 2.468 128 Y HA 0.290 4.805 4.550 -0.059 0.000 0.268 128 Y C 1.771 177.737 175.900 0.111 0.000 1.177 128 Y CA 0.212 58.357 58.100 0.076 0.000 1.265 128 Y CB 1.312 39.795 38.460 0.039 0.000 1.103 128 Y HN 0.463 nan 8.280 nan 0.000 0.522 129 G N 1.157 110.154 108.800 0.328 0.000 2.708 129 G HA2 -0.389 3.536 3.960 -0.059 0.000 0.229 129 G HA3 -0.389 3.536 3.960 -0.059 0.000 0.229 129 G C -0.086 174.902 174.900 0.146 0.000 1.236 129 G CA 0.840 46.091 45.100 0.253 0.000 0.749 129 G HN 0.529 nan 8.290 nan 0.000 0.515 130 D N -1.861 118.455 120.400 -0.139 0.000 2.579 130 D HA 0.601 5.206 4.640 -0.059 0.000 0.257 130 D C 0.642 176.468 176.300 -0.790 0.000 1.176 130 D CA -0.375 53.244 54.000 -0.636 0.000 0.914 130 D CB 0.220 40.842 40.800 -0.297 0.000 1.431 130 D HN 0.218 nan 8.370 nan 0.000 0.454 131 F N 0.844 120.078 119.950 -1.193 0.000 2.126 131 F HA 0.058 4.552 4.527 -0.055 0.000 0.299 131 F C 2.151 177.747 175.800 -0.340 0.000 1.096 131 F CA 2.308 59.831 58.000 -0.796 0.000 1.255 131 F CB -0.264 38.325 39.000 -0.684 0.000 0.997 131 F HN 0.523 nan 8.300 nan 0.000 0.479 132 G N 0.190 108.887 108.800 -0.172 0.000 2.432 132 G HA2 -0.215 3.710 3.960 -0.059 0.000 0.219 132 G HA3 -0.215 3.710 3.960 -0.059 0.000 0.219 132 G C 1.750 176.528 174.900 -0.203 0.000 1.135 132 G CA 0.559 45.571 45.100 -0.147 0.000 0.767 132 G HN 0.177 nan 8.290 nan 0.000 0.550 133 K N 0.724 121.009 120.400 -0.192 0.000 2.116 133 K HA 0.168 4.453 4.320 -0.059 0.000 0.203 133 K C 2.881 179.323 176.600 -0.264 0.000 1.052 133 K CA 0.942 57.127 56.287 -0.171 0.000 0.952 133 K CB -0.477 31.976 32.500 -0.078 0.000 0.729 133 K HN 0.246 nan 8.250 nan 0.000 0.446 134 A N 1.531 124.203 122.820 -0.247 0.000 1.902 134 A HA -0.132 4.152 4.320 -0.059 0.000 0.217 134 A C 2.212 179.591 177.584 -0.343 0.000 1.181 134 A CA 1.911 53.807 52.037 -0.234 0.000 0.623 134 A CB -0.823 18.172 19.000 -0.009 0.000 0.818 134 A HN 0.164 nan 8.150 nan 0.000 0.443 135 V N -2.612 117.035 119.914 -0.444 0.000 3.241 135 V HA -0.138 3.947 4.120 -0.059 0.000 0.269 135 V C 1.361 177.308 176.094 -0.245 0.000 1.151 135 V CA 1.913 63.988 62.300 -0.375 0.000 1.158 135 V CB -1.049 30.506 31.823 -0.447 0.000 0.764 135 V HN 0.624 nan 8.190 nan 0.000 0.508 136 Q N 0.191 119.836 119.800 -0.258 0.000 2.222 136 Q HA 0.274 4.579 4.340 -0.059 0.000 0.206 136 Q C -0.220 175.638 176.000 -0.237 0.000 0.877 136 Q CA -0.039 55.641 55.803 -0.206 0.000 0.958 136 Q CB 0.424 29.051 28.738 -0.185 0.000 1.075 136 Q HN 0.671 nan 8.270 nan 0.000 0.483 137 Q N -0.097 119.531 119.800 -0.286 0.000 2.394 137 Q HA 0.240 4.544 4.340 -0.059 0.000 0.273 137 Q C -2.081 173.842 176.000 -0.128 0.000 1.089 137 Q CA -2.145 53.477 55.803 -0.301 0.000 0.812 137 Q CB 1.586 29.899 28.738 -0.707 0.000 1.353 137 Q HN -0.100 nan 8.270 nan 0.000 0.438 138 P HA -0.119 nan 4.420 nan 0.000 0.221 138 P C 0.132 177.465 177.300 0.054 0.000 1.150 138 P CA 1.269 64.375 63.100 0.010 0.000 0.800 138 P CB 0.363 32.080 31.700 0.028 0.000 0.787 139 D N -1.249 119.216 120.400 0.108 0.000 2.772 139 D HA 0.164 4.769 4.640 -0.059 0.000 0.272 139 D C 1.494 177.980 176.300 0.310 0.000 1.314 139 D CA -0.591 53.531 54.000 0.203 0.000 0.835 139 D CB -0.840 40.094 40.800 0.222 0.000 1.080 139 D HN 0.012 nan 8.370 nan 0.000 0.482 140 G N 0.146 109.052 108.800 0.176 0.000 2.408 140 G HA2 0.142 4.067 3.960 -0.059 0.000 0.215 140 G HA3 0.142 4.067 3.960 -0.059 0.000 0.215 140 G C 0.647 175.697 174.900 0.250 0.000 1.156 140 G CA 0.256 45.456 45.100 0.166 0.000 0.793 140 G HN 0.293 nan 8.290 nan 0.000 0.535 141 L N -0.412 120.949 121.223 0.230 0.000 2.301 141 L HA 0.770 5.075 4.340 -0.059 0.000 0.264 141 L C -0.632 176.335 176.870 0.161 0.000 1.016 141 L CA -1.196 53.807 54.840 0.272 0.000 0.821 141 L CB 2.408 44.520 42.059 0.088 0.000 1.346 141 L HN 0.043 nan 8.230 nan 0.000 0.429 142 A N 1.391 124.245 122.820 0.057 0.000 2.375 142 A HA 0.723 5.008 4.320 -0.059 0.000 0.295 142 A C -1.144 176.318 177.584 -0.204 0.000 1.066 142 A CA -0.428 51.420 52.037 -0.315 0.000 0.722 142 A CB 1.551 20.115 19.000 -0.727 0.000 1.206 142 A HN 0.327 nan 8.150 nan 0.000 0.435 143 V N 3.732 123.338 119.914 -0.513 0.000 2.384 143 V HA 0.357 4.442 4.120 -0.059 0.000 0.287 143 V C 0.029 175.910 176.094 -0.354 0.000 1.020 143 V CA -0.528 61.461 62.300 -0.519 0.000 0.850 143 V CB 1.522 32.633 31.823 -1.187 0.000 0.987 143 V HN 0.830 nan 8.190 nan 0.000 0.436 144 L N 4.656 125.842 121.223 -0.061 0.000 2.278 144 L HA 0.628 4.933 4.340 -0.059 0.000 0.287 144 L C 0.689 177.621 176.870 0.103 0.000 1.072 144 L CA 0.076 54.913 54.840 -0.005 0.000 0.819 144 L CB 0.838 42.930 42.059 0.055 0.000 1.176 144 L HN 0.827 nan 8.230 nan 0.000 0.435 145 G N 6.170 115.057 108.800 0.145 0.000 2.372 145 G HA2 0.645 4.570 3.960 -0.059 0.000 0.323 145 G HA3 0.645 4.570 3.960 -0.059 0.000 0.323 145 G C -0.857 174.007 174.900 -0.060 0.000 1.152 145 G CA -0.436 44.788 45.100 0.207 0.000 0.906 145 G HN 0.579 nan 8.290 nan 0.000 0.460 146 I N 1.456 121.968 120.570 -0.097 0.000 2.534 146 I HA 0.299 4.433 4.170 -0.059 0.000 0.288 146 I C -0.930 175.086 176.117 -0.170 0.000 1.077 146 I CA -0.661 60.548 61.300 -0.153 0.000 1.051 146 I CB 2.207 40.188 38.000 -0.031 0.000 1.234 146 I HN 0.242 nan 8.210 nan 0.000 0.425 147 F N 5.826 125.736 119.950 -0.068 0.000 2.399 147 F HA 0.404 4.896 4.527 -0.059 0.000 0.342 147 F C -0.056 175.672 175.800 -0.119 0.000 1.106 147 F CA -0.370 57.490 58.000 -0.234 0.000 1.196 147 F CB 0.715 39.162 39.000 -0.922 0.000 1.163 147 F HN 0.148 nan 8.300 nan 0.000 0.547 148 L N 3.578 124.933 121.223 0.220 0.000 2.313 148 L HA 0.436 4.740 4.340 -0.059 0.000 0.283 148 L C -0.239 176.781 176.870 0.250 0.000 1.013 148 L CA -0.703 54.255 54.840 0.197 0.000 0.816 148 L CB 1.595 43.770 42.059 0.192 0.000 1.236 148 L HN 0.591 nan 8.230 nan 0.000 0.419 149 K N 1.893 122.424 120.400 0.219 0.000 2.221 149 K HA 0.814 5.099 4.320 -0.059 0.000 0.243 149 K C -1.126 175.531 176.600 0.094 0.000 0.968 149 K CA -0.926 55.487 56.287 0.210 0.000 0.846 149 K CB 1.875 34.523 32.500 0.246 0.000 1.141 149 K HN 0.166 nan 8.250 nan 0.000 0.434 150 V N 1.553 121.502 119.914 0.058 0.000 2.432 150 V HA 0.498 4.583 4.120 -0.059 0.000 0.275 150 V C 0.499 176.603 176.094 0.017 0.000 1.043 150 V CA 0.569 62.878 62.300 0.015 0.000 0.925 150 V CB 0.365 32.187 31.823 -0.001 0.000 0.985 150 V HN 1.106 nan 8.190 nan 0.000 0.466 151 G N 3.519 112.324 108.800 0.008 0.000 3.218 151 G HA2 0.211 4.136 3.960 -0.059 0.000 0.143 151 G HA3 0.211 4.136 3.960 -0.059 0.000 0.143 151 G C -0.259 174.642 174.900 0.003 0.000 1.220 151 G CA -0.139 44.967 45.100 0.010 0.000 1.382 151 G HN 0.533 nan 8.290 nan 0.000 0.682 152 S N 0.945 116.650 115.700 0.009 0.000 2.580 152 S HA 0.594 5.029 4.470 -0.059 0.000 0.274 152 S C 0.692 175.294 174.600 0.004 0.000 1.329 152 S CA 0.203 58.407 58.200 0.006 0.000 1.036 152 S CB 1.248 64.455 63.200 0.012 0.000 0.919 152 S HN 1.188 nan 8.310 nan 0.000 0.515 153 A N 2.136 124.957 122.820 0.001 0.000 2.531 153 A HA 0.254 4.539 4.320 -0.059 0.000 0.236 153 A C 0.253 177.848 177.584 0.019 0.000 1.062 153 A CA 0.021 52.059 52.037 0.001 0.000 0.760 153 A CB -0.077 18.925 19.000 0.003 0.000 0.995 153 A HN 0.580 nan 8.150 nan 0.000 0.501 154 K N 3.433 123.849 120.400 0.027 0.000 2.250 154 K HA 0.406 4.691 4.320 -0.059 0.000 0.280 154 K C -2.151 174.493 176.600 0.074 0.000 1.098 154 K CA -2.142 54.178 56.287 0.055 0.000 0.916 154 K CB 0.889 33.433 32.500 0.073 0.000 1.209 154 K HN 0.311 nan 8.250 nan 0.000 0.461 155 P HA -0.124 nan 4.420 nan 0.000 0.216 155 P C 0.878 178.249 177.300 0.118 0.000 1.153 155 P CA 1.175 64.320 63.100 0.075 0.000 0.858 155 P CB 0.233 31.966 31.700 0.055 0.000 0.789 156 G N -0.890 107.988 108.800 0.129 0.000 2.625 156 G HA2 -0.170 3.755 3.960 -0.059 0.000 0.214 156 G HA3 -0.170 3.755 3.960 -0.059 0.000 0.214 156 G C 1.245 176.359 174.900 0.357 0.000 1.132 156 G CA 0.157 45.365 45.100 0.181 0.000 0.782 156 G HN 0.242 nan 8.290 nan 0.000 0.538 157 L N -0.515 120.885 121.223 0.296 0.000 2.513 157 L HA 0.337 4.642 4.340 -0.059 0.000 0.222 157 L C 2.425 179.449 176.870 0.257 0.000 1.096 157 L CA 0.817 55.855 54.840 0.330 0.000 0.857 157 L CB 0.201 42.397 42.059 0.228 0.000 1.026 157 L HN 0.162 nan 8.230 nan 0.000 0.469 158 Q N 0.220 120.143 119.800 0.204 0.000 2.124 158 Q HA -0.210 4.095 4.340 -0.059 0.000 0.202 158 Q C 2.038 178.134 176.000 0.160 0.000 0.977 158 Q CA 1.795 57.682 55.803 0.140 0.000 0.850 158 Q CB -0.031 28.767 28.738 0.100 0.000 0.901 158 Q HN 0.445 nan 8.270 nan 0.000 0.429 159 K N -1.097 119.453 120.400 0.251 0.000 2.097 159 K HA -0.107 4.178 4.320 -0.059 0.000 0.206 159 K C 1.914 178.695 176.600 0.302 0.000 1.049 159 K CA 1.368 57.820 56.287 0.275 0.000 0.933 159 K CB -0.055 32.655 32.500 0.351 0.000 0.717 159 K HN 0.060 nan 8.250 nan 0.000 0.442 160 V N 0.581 120.624 119.914 0.215 0.000 2.270 160 V HA -0.216 3.869 4.120 -0.059 0.000 0.245 160 V C 2.202 178.196 176.094 -0.168 0.000 1.043 160 V CA 1.429 63.690 62.300 -0.066 0.000 1.014 160 V CB -0.331 31.486 31.823 -0.010 0.000 0.645 160 V HN 0.075 nan 8.190 nan 0.000 0.447 161 V N 0.454 120.352 119.914 -0.027 0.000 2.324 161 V HA -0.309 3.776 4.120 -0.059 0.000 0.250 161 V C 2.295 178.338 176.094 -0.084 0.000 1.060 161 V CA 2.361 64.634 62.300 -0.046 0.000 1.042 161 V CB -0.720 31.120 31.823 0.028 0.000 0.650 161 V HN 0.590 nan 8.190 nan 0.000 0.450 162 D N -0.740 119.645 120.400 -0.024 0.000 2.218 162 D HA -0.114 4.491 4.640 -0.059 0.000 0.204 162 D C 1.922 178.190 176.300 -0.052 0.000 0.976 162 D CA 1.158 55.148 54.000 -0.017 0.000 0.853 162 D CB -0.024 40.795 40.800 0.032 0.000 0.939 162 D HN 0.384 nan 8.370 nan 0.000 0.481 163 V N 0.673 120.533 119.914 -0.089 0.000 3.406 163 V HA -0.009 4.076 4.120 -0.059 0.000 0.263 163 V C 2.092 178.040 176.094 -0.243 0.000 1.172 163 V CA 0.322 62.546 62.300 -0.127 0.000 1.140 163 V CB -0.126 31.645 31.823 -0.086 0.000 0.784 163 V HN 0.127 nan 8.190 nan 0.000 0.467 164 L N -0.479 120.551 121.223 -0.323 0.000 2.191 164 L HA -0.152 4.152 4.340 -0.059 0.000 0.212 164 L C 2.251 178.985 176.870 -0.227 0.000 1.103 164 L CA 1.448 56.059 54.840 -0.382 0.000 0.769 164 L CB -0.787 41.001 42.059 -0.451 0.000 0.908 164 L HN 0.298 nan 8.230 nan 0.000 0.438 165 D N 0.019 120.325 120.400 -0.156 0.000 2.158 165 D HA -0.166 4.438 4.640 -0.059 0.000 0.197 165 D C 2.281 178.525 176.300 -0.094 0.000 0.995 165 D CA 1.448 55.387 54.000 -0.102 0.000 0.846 165 D CB 0.042 40.799 40.800 -0.072 0.000 0.941 165 D HN 0.175 nan 8.370 nan 0.000 0.456 166 S N -0.331 115.305 115.700 -0.106 0.000 2.562 166 S HA 0.046 4.481 4.470 -0.059 0.000 0.221 166 S C 1.439 175.981 174.600 -0.096 0.000 0.975 166 S CA -0.012 58.137 58.200 -0.086 0.000 0.918 166 S CB 0.191 63.346 63.200 -0.074 0.000 0.772 166 S HN 0.413 nan 8.310 nan 0.000 0.531 167 I N -1.829 118.663 120.570 -0.129 0.000 2.979 167 I HA 0.460 4.595 4.170 -0.059 0.000 0.337 167 I C 0.810 176.866 176.117 -0.103 0.000 1.453 167 I CA -0.462 60.766 61.300 -0.120 0.000 0.891 167 I CB 0.411 38.316 38.000 -0.159 0.000 1.887 167 I HN -0.161 nan 8.210 nan 0.000 0.546 168 K N 1.593 121.944 120.400 -0.081 0.000 2.097 168 K HA -0.040 4.244 4.320 -0.059 0.000 0.206 168 K C 0.743 177.323 176.600 -0.034 0.000 1.049 168 K CA 1.901 58.151 56.287 -0.061 0.000 0.933 168 K CB 0.116 32.587 32.500 -0.049 0.000 0.717 168 K HN 0.715 nan 8.250 nan 0.000 0.442 169 T N -1.675 112.862 114.554 -0.030 0.000 2.942 169 T HA 0.250 4.564 4.350 -0.059 0.000 0.289 169 T C -0.656 174.033 174.700 -0.018 0.000 1.044 169 T CA -1.090 61.001 62.100 -0.015 0.000 1.023 169 T CB 1.835 70.695 68.868 -0.014 0.000 1.123 169 T HN 0.056 nan 8.240 nan 0.000 0.512 170 K N 0.186 120.577 120.400 -0.015 0.000 2.491 170 K HA 0.303 4.588 4.320 -0.059 0.000 0.279 170 K C 1.422 177.996 176.600 -0.043 0.000 1.026 170 K CA 1.403 57.667 56.287 -0.038 0.000 1.070 170 K CB -0.721 31.743 32.500 -0.059 0.000 0.887 170 K HN 1.096 nan 8.250 nan 0.000 0.481 171 G N 3.269 112.042 108.800 -0.045 0.000 2.258 171 G HA2 -0.221 3.704 3.960 -0.059 0.000 0.233 171 G HA3 -0.221 3.704 3.960 -0.059 0.000 0.233 171 G C -0.270 174.607 174.900 -0.038 0.000 1.006 171 G CA -0.195 44.880 45.100 -0.042 0.000 0.620 171 G HN 0.563 nan 8.290 nan 0.000 0.511 172 K N 1.563 121.940 120.400 -0.038 0.000 2.382 172 K HA 0.501 4.785 4.320 -0.059 0.000 0.275 172 K C 0.476 177.044 176.600 -0.052 0.000 1.009 172 K CA 0.863 57.124 56.287 -0.044 0.000 0.970 172 K CB 1.358 33.829 32.500 -0.048 0.000 0.934 172 K HN 0.857 nan 8.250 nan 0.000 0.479 173 S N -0.339 115.329 115.700 -0.054 0.000 2.588 173 S HA 0.822 5.257 4.470 -0.059 0.000 0.275 173 S C -1.318 173.247 174.600 -0.059 0.000 1.130 173 S CA -0.987 57.175 58.200 -0.063 0.000 0.855 173 S CB 2.208 65.377 63.200 -0.052 0.000 1.116 173 S HN 0.651 nan 8.310 nan 0.000 0.472 174 A N 1.035 123.817 122.820 -0.063 0.000 2.515 174 A HA 0.705 4.990 4.320 -0.059 0.000 0.298 174 A C -1.403 176.188 177.584 0.011 0.000 1.059 174 A CA -0.838 51.180 52.037 -0.031 0.000 0.698 174 A CB 0.921 19.897 19.000 -0.039 0.000 1.289 174 A HN 0.794 nan 8.150 nan 0.000 0.404 175 D N 0.465 120.882 120.400 0.029 0.000 2.488 175 D HA 0.275 4.880 4.640 -0.059 0.000 0.238 175 D C -0.970 175.416 176.300 0.142 0.000 1.138 175 D CA 1.333 55.362 54.000 0.049 0.000 0.873 175 D CB 0.399 41.211 40.800 0.019 0.000 1.183 175 D HN 0.349 nan 8.370 nan 0.000 0.458 176 F N 1.562 121.459 119.950 -0.089 0.000 2.664 176 F HA 0.069 4.568 4.527 -0.047 0.000 0.353 176 F C -0.072 175.684 175.800 -0.073 0.000 1.498 176 F CA -0.506 57.437 58.000 -0.096 0.000 1.109 176 F CB 0.330 39.232 39.000 -0.163 0.000 1.728 176 F HN 0.111 nan 8.300 nan 0.000 0.580 177 T N -1.960 112.503 114.554 -0.152 0.000 2.902 177 T HA 0.343 4.658 4.350 -0.059 0.000 0.280 177 T C 0.434 175.040 174.700 -0.157 0.000 0.992 177 T CA -0.217 61.809 62.100 -0.123 0.000 1.015 177 T CB 1.123 69.956 68.868 -0.058 0.000 1.044 177 T HN 0.435 nan 8.240 nan 0.000 0.520 178 N N -1.101 117.557 118.700 -0.069 0.000 2.735 178 N HA -0.181 4.524 4.740 -0.059 0.000 0.248 178 N C -1.115 174.374 175.510 -0.034 0.000 1.083 178 N CA 0.437 53.463 53.050 -0.039 0.000 0.703 178 N CB -1.769 36.690 38.487 -0.046 0.000 1.005 178 N HN 0.638 nan 8.380 nan 0.000 0.550 179 F N 1.256 121.109 119.950 -0.162 0.000 2.420 179 F HA 0.413 4.909 4.527 -0.051 0.000 0.342 179 F C -0.028 175.864 175.800 0.152 0.000 1.113 179 F CA -1.141 56.813 58.000 -0.077 0.000 1.059 179 F CB 0.994 39.896 39.000 -0.164 0.000 1.128 179 F HN -0.051 nan 8.300 nan 0.000 0.475 180 D N 8.211 128.150 120.400 -0.768 0.000 2.373 180 D HA 0.303 4.908 4.640 -0.059 0.000 0.227 180 D C -1.882 174.040 176.300 -0.629 0.000 1.091 180 D CA -2.382 51.347 54.000 -0.453 0.000 0.840 180 D CB 1.865 42.504 40.800 -0.269 0.000 1.060 180 D HN 0.285 nan 8.370 nan 0.000 0.502 181 P HA 0.008 nan 4.420 nan 0.000 0.237 181 P C 1.086 178.412 177.300 0.043 0.000 1.178 181 P CA 0.260 63.349 63.100 -0.018 0.000 0.766 181 P CB 0.442 32.105 31.700 -0.062 0.000 0.876 182 R N -0.126 120.410 120.500 0.061 0.000 2.193 182 R HA -0.017 4.288 4.340 -0.059 0.000 0.229 182 R C 2.369 178.683 176.300 0.024 0.000 1.110 182 R CA 1.310 57.462 56.100 0.087 0.000 0.988 182 R CB -0.955 29.378 30.300 0.056 0.000 0.871 182 R HN 0.235 nan 8.270 nan 0.000 0.458 183 G N 0.126 108.909 108.800 -0.028 0.000 2.744 183 G HA2 -0.093 3.831 3.960 -0.059 0.000 0.211 183 G HA3 -0.093 3.831 3.960 -0.059 0.000 0.211 183 G C 1.140 176.080 174.900 0.067 0.000 1.143 183 G CA 0.101 45.202 45.100 0.002 0.000 0.788 183 G HN 0.177 nan 8.290 nan 0.000 0.534 184 L N -0.014 121.254 121.223 0.076 0.000 2.640 184 L HA 0.383 4.688 4.340 -0.059 0.000 0.230 184 L C 0.438 177.348 176.870 0.067 0.000 1.123 184 L CA -0.197 54.702 54.840 0.098 0.000 0.900 184 L CB 0.109 42.208 42.059 0.067 0.000 1.146 184 L HN 0.048 nan 8.230 nan 0.000 0.484 185 L N 1.655 122.909 121.223 0.052 0.000 2.350 185 L HA 0.360 4.665 4.340 -0.059 0.000 0.275 185 L C -1.840 175.045 176.870 0.025 0.000 1.099 185 L CA -1.826 53.034 54.840 0.034 0.000 0.808 185 L CB 0.471 42.542 42.059 0.019 0.000 1.149 185 L HN -0.146 nan 8.230 nan 0.000 0.442 186 P HA 0.048 nan 4.420 nan 0.000 0.279 186 P C 0.175 177.473 177.300 -0.003 0.000 1.282 186 P CA -0.466 62.642 63.100 0.012 0.000 0.788 186 P CB 0.900 32.607 31.700 0.012 0.000 1.139 187 E N 0.023 120.218 120.200 -0.008 0.000 2.047 187 E HA -0.092 4.222 4.350 -0.059 0.000 0.191 187 E C 0.571 177.153 176.600 -0.030 0.000 0.987 187 E CA 0.680 57.069 56.400 -0.018 0.000 0.799 187 E CB -0.216 29.473 29.700 -0.018 0.000 0.752 187 E HN 0.338 nan 8.360 nan 0.000 0.449 188 S N -0.518 115.157 115.700 -0.041 0.000 2.562 188 S HA 0.249 4.684 4.470 -0.059 0.000 0.275 188 S C 0.528 175.102 174.600 -0.042 0.000 1.281 188 S CA -0.646 57.520 58.200 -0.056 0.000 1.045 188 S CB 1.010 64.151 63.200 -0.099 0.000 0.962 188 S HN 0.354 nan 8.310 nan 0.000 0.503 189 L N 2.683 123.891 121.223 -0.024 0.000 2.700 189 L HA 0.280 4.585 4.340 -0.059 0.000 0.234 189 L C -0.139 176.788 176.870 0.096 0.000 1.156 189 L CA -0.286 54.571 54.840 0.027 0.000 0.946 189 L CB -0.088 41.987 42.059 0.026 0.000 1.216 189 L HN 0.530 nan 8.230 nan 0.000 0.493 190 D N 1.428 121.811 120.400 -0.029 0.000 2.525 190 D HA 0.116 4.721 4.640 -0.059 0.000 0.235 190 D C -0.461 175.817 176.300 -0.037 0.000 1.137 190 D CA 0.924 54.867 54.000 -0.095 0.000 0.868 190 D CB 0.436 40.988 40.800 -0.413 0.000 1.180 190 D HN 0.142 nan 8.370 nan 0.000 0.465 191 Y N -0.926 119.359 120.300 -0.025 0.000 2.638 191 Y HA 0.596 5.111 4.550 -0.058 0.000 0.335 191 Y C -1.442 174.384 175.900 -0.124 0.000 1.155 191 Y CA -1.500 56.546 58.100 -0.090 0.000 1.046 191 Y CB 0.897 39.346 38.460 -0.017 0.000 1.303 191 Y HN 0.231 nan 8.280 nan 0.000 0.460 192 W N 0.978 122.522 121.300 0.407 0.000 2.578 192 W HA 0.637 5.261 4.660 -0.060 0.000 0.346 192 W C -0.640 176.116 176.519 0.395 0.000 1.075 192 W CA -0.734 56.787 57.345 0.292 0.000 1.233 192 W CB 2.277 31.880 29.460 0.239 0.000 1.358 192 W HN 0.717 nan 8.180 nan 0.000 0.574 193 T N 2.324 117.205 114.554 0.546 0.000 2.912 193 T HA 0.645 4.960 4.350 -0.059 0.000 0.299 193 T C -1.672 173.258 174.700 0.383 0.000 1.052 193 T CA -0.260 62.070 62.100 0.384 0.000 0.996 193 T CB 1.260 70.297 68.868 0.282 0.000 1.070 193 T HN 0.322 nan 8.240 nan 0.000 0.465 194 Y N 2.122 122.547 120.300 0.209 0.000 2.624 194 Y HA 0.776 5.290 4.550 -0.059 0.000 0.334 194 Y C -3.215 172.806 175.900 0.201 0.000 1.155 194 Y CA -2.613 55.589 58.100 0.171 0.000 1.046 194 Y CB 0.792 39.340 38.460 0.147 0.000 1.316 194 Y HN 0.380 nan 8.280 nan 0.000 0.457 195 P HA 0.500 nan 4.420 nan 0.000 0.281 195 P C -0.407 177.029 177.300 0.228 0.000 1.252 195 P CA 0.410 63.578 63.100 0.113 0.000 0.778 195 P CB 1.837 33.617 31.700 0.133 0.000 0.895 196 G N 1.399 110.317 108.800 0.196 0.000 2.871 196 G HA2 0.634 4.559 3.960 -0.059 0.000 0.282 196 G HA3 0.634 4.559 3.960 -0.059 0.000 0.282 196 G C -1.107 173.985 174.900 0.321 0.000 1.212 196 G CA -0.392 44.930 45.100 0.370 0.000 0.812 196 G HN 0.656 nan 8.290 nan 0.000 0.547 197 S N -1.363 114.595 115.700 0.430 0.000 2.661 197 S HA 0.714 5.149 4.470 -0.059 0.000 0.285 197 S C -0.423 174.409 174.600 0.386 0.000 1.138 197 S CA -0.751 57.624 58.200 0.292 0.000 0.855 197 S CB 1.198 64.511 63.200 0.188 0.000 1.136 197 S HN 0.659 nan 8.310 nan 0.000 0.484 198 L N 1.732 123.076 121.223 0.201 0.000 2.514 198 L HA 0.177 4.482 4.340 -0.059 0.000 0.280 198 L C 1.793 178.775 176.870 0.186 0.000 1.223 198 L CA 0.260 55.214 54.840 0.190 0.000 0.864 198 L CB 0.499 42.583 42.059 0.041 0.000 1.118 198 L HN 1.102 nan 8.230 nan 0.000 0.494 199 T N -3.203 111.505 114.554 0.257 0.000 3.086 199 T HA 0.053 4.367 4.350 -0.059 0.000 0.250 199 T C 0.605 175.382 174.700 0.129 0.000 1.074 199 T CA 0.156 62.385 62.100 0.215 0.000 0.988 199 T CB -0.184 68.826 68.868 0.237 0.000 0.988 199 T HN 0.724 nan 8.240 nan 0.000 0.530 200 T N -0.726 113.747 114.554 -0.135 0.000 2.932 200 T HA 0.640 4.955 4.350 -0.059 0.000 0.289 200 T C -3.297 170.724 174.700 -1.132 0.000 1.039 200 T CA -2.527 59.104 62.100 -0.781 0.000 1.024 200 T CB 1.605 70.067 68.868 -0.675 0.000 1.090 200 T HN -0.211 nan 8.240 nan 0.000 0.496 201 P HA 0.104 nan 4.420 nan 0.000 0.264 201 P C -1.734 174.816 177.300 -1.250 0.000 1.179 201 P CA -0.954 60.986 63.100 -1.933 0.000 0.763 201 P CB 0.072 30.114 31.700 -2.763 0.000 0.806 202 P HA 0.064 nan 4.420 nan 0.000 0.249 202 P C 0.259 177.258 177.300 -0.501 0.000 1.241 202 P CA 0.271 62.833 63.100 -0.898 0.000 0.781 202 P CB -0.023 31.491 31.700 -0.311 0.000 1.088 203 L N -2.647 118.316 121.223 -0.433 0.000 3.843 203 L HA -0.205 4.100 4.340 -0.059 0.000 0.411 203 L C 0.277 177.108 176.870 -0.065 0.000 1.205 203 L CA 0.029 54.751 54.840 -0.197 0.000 0.945 203 L CB -2.217 39.753 42.059 -0.148 0.000 1.929 203 L HN 0.076 nan 8.230 nan 0.000 0.934 204 L N 0.653 121.833 121.223 -0.072 0.000 2.490 204 L HA 0.027 4.332 4.340 -0.059 0.000 0.274 204 L C 1.255 178.129 176.870 0.007 0.000 1.201 204 L CA 0.408 55.228 54.840 -0.033 0.000 0.869 204 L CB 0.211 42.232 42.059 -0.063 0.000 1.123 204 L HN 0.145 nan 8.230 nan 0.000 0.484 205 E N 2.357 122.569 120.200 0.019 0.000 2.122 205 E HA 0.120 4.435 4.350 -0.059 0.000 0.288 205 E C -0.197 176.420 176.600 0.029 0.000 1.260 205 E CA -0.228 56.202 56.400 0.050 0.000 1.344 205 E CB 0.172 29.907 29.700 0.058 0.000 1.337 205 E HN 0.628 nan 8.360 nan 0.000 0.484 206 C N 0.915 120.223 119.300 0.014 0.000 3.525 206 C HA 0.211 4.635 4.460 -0.059 0.000 0.289 206 C C 0.436 175.421 174.990 -0.008 0.000 1.496 206 C CA -0.395 58.613 59.018 -0.016 0.000 1.804 206 C CB 0.049 27.744 27.740 -0.074 0.000 2.708 206 C HN 0.251 nan 8.230 nan 0.000 0.642 207 V N 1.642 121.549 119.914 -0.012 0.000 2.459 207 V HA 0.375 4.460 4.120 -0.059 0.000 0.295 207 V C 0.126 176.130 176.094 -0.151 0.000 1.029 207 V CA 0.119 62.335 62.300 -0.139 0.000 0.874 207 V CB 1.706 33.333 31.823 -0.326 0.000 0.985 207 V HN 0.302 nan 8.190 nan 0.000 0.438 208 T N 4.590 119.016 114.554 -0.215 0.000 2.729 208 T HA 0.271 4.586 4.350 -0.059 0.000 0.296 208 T C -0.498 173.973 174.700 -0.382 0.000 0.928 208 T CA 0.035 61.995 62.100 -0.232 0.000 1.045 208 T CB 0.047 68.783 68.868 -0.220 0.000 0.902 208 T HN 0.564 nan 8.240 nan 0.000 0.500 209 W N 3.362 124.429 121.300 -0.388 0.000 2.365 209 W HA 0.590 5.212 4.660 -0.063 0.000 0.316 209 W C -0.024 176.325 176.519 -0.285 0.000 1.164 209 W CA -0.767 56.342 57.345 -0.394 0.000 1.204 209 W CB 0.651 29.718 29.460 -0.655 0.000 1.213 209 W HN 0.456 nan 8.180 nan 0.000 0.539 210 I N 4.377 124.955 120.570 0.014 0.000 2.476 210 I HA 0.192 4.327 4.170 -0.059 0.000 0.281 210 I C -0.915 175.245 176.117 0.070 0.000 1.040 210 I CA -0.847 60.420 61.300 -0.055 0.000 1.094 210 I CB 1.026 38.815 38.000 -0.352 0.000 1.219 210 I HN -0.086 nan 8.210 nan 0.000 0.450 211 V N 6.918 126.951 119.914 0.197 0.000 2.328 211 V HA 0.358 4.442 4.120 -0.059 0.000 0.278 211 V C 0.387 176.628 176.094 0.245 0.000 1.021 211 V CA -0.626 61.765 62.300 0.152 0.000 0.838 211 V CB 1.449 33.334 31.823 0.104 0.000 0.999 211 V HN 0.496 nan 8.190 nan 0.000 0.447 212 L N 4.433 125.709 121.223 0.089 0.000 2.453 212 L HA 0.211 4.516 4.340 -0.059 0.000 0.272 212 L C 1.720 178.669 176.870 0.133 0.000 1.182 212 L CA 0.092 54.979 54.840 0.079 0.000 0.858 212 L CB 0.437 42.507 42.059 0.018 0.000 1.120 212 L HN 0.718 nan 8.230 nan 0.000 0.474 213 K N 2.608 122.975 120.400 -0.055 0.000 2.057 213 K HA -0.092 4.193 4.320 -0.059 0.000 0.206 213 K C 0.689 177.339 176.600 0.083 0.000 1.050 213 K CA 0.913 57.134 56.287 -0.109 0.000 0.935 213 K CB 0.221 32.331 32.500 -0.649 0.000 0.715 213 K HN 0.618 nan 8.250 nan 0.000 0.439 214 E N 2.187 122.382 120.200 -0.008 0.000 2.217 214 E HA 0.114 4.429 4.350 -0.059 0.000 0.279 214 E C -2.390 174.250 176.600 0.067 0.000 1.068 214 E CA -2.438 53.974 56.400 0.019 0.000 0.882 214 E CB 0.973 30.655 29.700 -0.030 0.000 1.039 214 E HN 0.104 nan 8.360 nan 0.000 0.418 215 P HA 0.131 nan 4.420 nan 0.000 0.276 215 P C -0.345 176.998 177.300 0.071 0.000 1.252 215 P CA -0.208 62.933 63.100 0.069 0.000 0.802 215 P CB 0.483 32.220 31.700 0.061 0.000 1.035 216 I N -1.905 118.711 120.570 0.077 0.000 2.566 216 I HA 0.584 4.719 4.170 -0.059 0.000 0.303 216 I C -0.058 176.111 176.117 0.085 0.000 0.983 216 I CA -0.748 60.598 61.300 0.077 0.000 1.235 216 I CB 1.566 39.617 38.000 0.084 0.000 1.386 216 I HN 0.236 nan 8.210 nan 0.000 0.494 217 S N 4.666 120.406 115.700 0.067 0.000 2.525 217 S HA 0.789 5.224 4.470 -0.059 0.000 0.290 217 S C -0.265 174.354 174.600 0.032 0.000 1.152 217 S CA -0.584 57.650 58.200 0.055 0.000 1.072 217 S CB 1.619 64.846 63.200 0.045 0.000 1.027 217 S HN 0.943 nan 8.310 nan 0.000 0.500 218 V N -0.391 119.525 119.914 0.003 0.000 2.914 218 V HA 0.869 4.953 4.120 -0.059 0.000 0.314 218 V C 0.102 176.162 176.094 -0.057 0.000 1.084 218 V CA -0.848 61.425 62.300 -0.044 0.000 0.963 218 V CB 1.266 33.015 31.823 -0.123 0.000 1.025 218 V HN 1.156 nan 8.190 nan 0.000 0.432 219 S N 1.407 117.068 115.700 -0.065 0.000 2.585 219 S HA 0.229 4.663 4.470 -0.059 0.000 0.273 219 S C 1.413 175.962 174.600 -0.084 0.000 1.339 219 S CA 0.464 58.630 58.200 -0.056 0.000 1.028 219 S CB 1.215 64.390 63.200 -0.041 0.000 0.906 219 S HN 1.488 nan 8.310 nan 0.000 0.528 220 S N 1.341 117.007 115.700 -0.058 0.000 2.374 220 S HA -0.198 4.237 4.470 -0.059 0.000 0.227 220 S C 1.922 176.477 174.600 -0.074 0.000 1.037 220 S CA 1.763 59.928 58.200 -0.059 0.000 1.024 220 S CB -0.801 62.380 63.200 -0.032 0.000 0.861 220 S HN 0.863 nan 8.310 nan 0.000 0.456 221 E N 0.755 120.918 120.200 -0.062 0.000 2.150 221 E HA -0.174 4.141 4.350 -0.059 0.000 0.193 221 E C 2.092 178.640 176.600 -0.088 0.000 0.985 221 E CA 0.864 57.228 56.400 -0.058 0.000 0.814 221 E CB -0.671 29.007 29.700 -0.037 0.000 0.752 221 E HN 0.677 nan 8.360 nan 0.000 0.466 222 Q N 0.823 120.550 119.800 -0.121 0.000 2.050 222 Q HA -0.091 4.214 4.340 -0.059 0.000 0.202 222 Q C 2.520 178.306 176.000 -0.356 0.000 0.980 222 Q CA 1.838 57.528 55.803 -0.188 0.000 0.840 222 Q CB -0.060 28.562 28.738 -0.193 0.000 0.898 222 Q HN 0.183 nan 8.270 nan 0.000 0.424 223 V N 1.117 120.792 119.914 -0.399 0.000 2.407 223 V HA -0.247 3.838 4.120 -0.059 0.000 0.248 223 V C 2.219 178.161 176.094 -0.253 0.000 1.055 223 V CA 1.349 63.349 62.300 -0.500 0.000 1.049 223 V CB -0.608 31.033 31.823 -0.303 0.000 0.662 223 V HN 0.343 nan 8.190 nan 0.000 0.455 224 L N -0.330 120.813 121.223 -0.133 0.000 2.042 224 L HA -0.218 4.087 4.340 -0.059 0.000 0.210 224 L C 2.679 179.532 176.870 -0.028 0.000 1.076 224 L CA 1.780 56.590 54.840 -0.049 0.000 0.749 224 L CB -0.518 41.521 42.059 -0.033 0.000 0.893 224 L HN 0.322 nan 8.230 nan 0.000 0.432 225 K N -0.914 119.460 120.400 -0.042 0.000 2.097 225 K HA -0.134 4.151 4.320 -0.059 0.000 0.205 225 K C 2.063 178.671 176.600 0.012 0.000 1.050 225 K CA 1.027 57.305 56.287 -0.015 0.000 0.938 225 K CB -0.177 32.307 32.500 -0.026 0.000 0.718 225 K HN 0.063 nan 8.250 nan 0.000 0.442 226 F N 1.744 121.473 119.950 -0.369 0.000 2.091 226 F HA -0.178 4.323 4.527 -0.045 0.000 0.299 226 F C 2.126 177.775 175.800 -0.252 0.000 1.103 226 F CA 1.355 58.986 58.000 -0.615 0.000 1.228 226 F CB -0.556 37.668 39.000 -1.294 0.000 0.984 226 F HN -0.050 nan 8.300 nan 0.000 0.477 227 R N -0.047 120.520 120.500 0.113 0.000 2.328 227 R HA -0.085 4.220 4.340 -0.059 0.000 0.207 227 R C 1.775 178.161 176.300 0.144 0.000 1.056 227 R CA 0.611 56.867 56.100 0.260 0.000 1.016 227 R CB -0.200 30.222 30.300 0.204 0.000 0.872 227 R HN 0.290 nan 8.270 nan 0.000 0.471 228 K N -0.166 120.276 120.400 0.070 0.000 2.361 228 K HA 0.041 4.326 4.320 -0.059 0.000 0.196 228 K C 0.226 176.832 176.600 0.009 0.000 1.039 228 K CA -0.018 56.285 56.287 0.026 0.000 1.001 228 K CB 0.228 32.726 32.500 -0.003 0.000 0.795 228 K HN -0.052 nan 8.250 nan 0.000 0.495 229 L N 1.840 123.078 121.223 0.026 0.000 2.492 229 L HA -0.027 4.278 4.340 -0.059 0.000 0.280 229 L C 0.138 176.991 176.870 -0.030 0.000 1.240 229 L CA 0.834 55.682 54.840 0.013 0.000 0.831 229 L CB -0.047 42.079 42.059 0.112 0.000 1.100 229 L HN 0.151 nan 8.230 nan 0.000 0.505 230 N N 1.665 120.341 118.700 -0.040 0.000 2.361 230 N HA 0.264 4.969 4.740 -0.059 0.000 0.302 230 N C 0.485 175.979 175.510 -0.026 0.000 1.074 230 N CA -0.564 52.456 53.050 -0.050 0.000 0.850 230 N CB 1.298 39.785 38.487 -0.001 0.000 1.228 230 N HN 0.427 nan 8.380 nan 0.000 0.491 231 F N 0.376 120.343 119.950 0.028 0.000 2.293 231 F HA -0.068 4.399 4.527 -0.099 0.000 0.297 231 F C 1.661 177.427 175.800 -0.057 0.000 1.089 231 F CA 0.100 58.090 58.000 -0.017 0.000 1.377 231 F CB 0.132 39.133 39.000 0.002 0.000 1.051 231 F HN 0.520 nan 8.300 nan 0.000 0.511 232 N N 1.161 119.957 118.700 0.159 0.000 2.381 232 N HA 0.151 4.855 4.740 -0.059 0.000 0.254 232 N C 0.252 175.776 175.510 0.022 0.000 1.264 232 N CA 0.130 53.220 53.050 0.067 0.000 0.942 232 N CB 0.472 38.994 38.487 0.059 0.000 1.190 232 N HN 0.025 nan 8.380 nan 0.000 0.495 233 G N -0.956 107.843 108.800 -0.001 0.000 2.528 233 G HA2 0.111 4.035 3.960 -0.059 0.000 0.289 233 G HA3 0.111 4.035 3.960 -0.059 0.000 0.289 233 G C -0.387 174.509 174.900 -0.007 0.000 1.192 233 G CA -0.559 44.534 45.100 -0.013 0.000 0.921 233 G HN 0.720 nan 8.290 nan 0.000 0.512 234 E N -0.598 119.594 120.200 -0.013 0.000 2.502 234 E HA 0.267 4.582 4.350 -0.059 0.000 0.261 234 E C 1.323 177.918 176.600 -0.009 0.000 0.974 234 E CA 1.054 57.447 56.400 -0.012 0.000 0.936 234 E CB 0.044 29.735 29.700 -0.016 0.000 0.926 234 E HN 1.063 nan 8.360 nan 0.000 0.459 235 G N 3.441 112.237 108.800 -0.006 0.000 2.153 235 G HA2 -0.293 3.632 3.960 -0.059 0.000 0.252 235 G HA3 -0.293 3.632 3.960 -0.059 0.000 0.252 235 G C -0.138 174.761 174.900 -0.001 0.000 0.994 235 G CA 0.620 45.717 45.100 -0.004 0.000 0.698 235 G HN 0.585 nan 8.290 nan 0.000 0.521 236 E N -0.046 120.155 120.200 0.002 0.000 2.264 236 E HA 0.531 4.845 4.350 -0.059 0.000 0.260 236 E C -2.461 174.147 176.600 0.013 0.000 0.961 236 E CA -2.278 54.125 56.400 0.006 0.000 0.834 236 E CB 1.189 30.892 29.700 0.006 0.000 1.230 236 E HN 0.086 nan 8.360 nan 0.000 0.412 237 P HA -0.035 nan 4.420 nan 0.000 0.265 237 P C -0.899 176.422 177.300 0.035 0.000 1.193 237 P CA 0.192 63.306 63.100 0.023 0.000 0.765 237 P CB 0.391 32.105 31.700 0.023 0.000 0.823 238 E N 2.083 122.303 120.200 0.035 0.000 2.324 238 E HA 0.038 4.353 4.350 -0.059 0.000 0.271 238 E C -0.473 176.164 176.600 0.062 0.000 1.028 238 E CA -0.071 56.354 56.400 0.041 0.000 0.890 238 E CB 0.315 30.032 29.700 0.029 0.000 1.004 238 E HN 0.331 nan 8.360 nan 0.000 0.431 239 E N 5.287 125.538 120.200 0.084 0.000 2.325 239 E HA 0.188 4.503 4.350 -0.059 0.000 0.248 239 E C -0.840 175.813 176.600 0.088 0.000 0.912 239 E CA -0.521 55.965 56.400 0.143 0.000 0.782 239 E CB 0.746 30.581 29.700 0.224 0.000 1.264 239 E HN 0.571 nan 8.360 nan 0.000 0.417 240 L N 4.117 125.362 121.223 0.037 0.000 2.499 240 L HA 0.133 4.438 4.340 -0.059 0.000 0.273 240 L C 0.869 177.517 176.870 -0.371 0.000 1.195 240 L CA 0.403 55.201 54.840 -0.070 0.000 0.882 240 L CB 0.350 42.416 42.059 0.012 0.000 1.133 240 L HN 0.563 nan 8.230 nan 0.000 0.483 241 M N 6.237 125.489 119.600 -0.579 0.000 2.685 241 M HA 0.262 4.707 4.480 -0.059 0.000 0.316 241 M C -0.662 175.378 176.300 -0.434 0.000 1.523 241 M CA -0.161 54.441 55.300 -1.164 0.000 1.472 241 M CB -0.195 32.067 32.600 -0.565 0.000 1.525 241 M HN 0.473 nan 8.290 nan 0.000 0.471 242 V N 0.873 120.546 119.914 -0.401 0.000 3.114 242 V HA 0.544 4.629 4.120 -0.059 0.000 0.308 242 V C -0.356 175.730 176.094 -0.012 0.000 1.168 242 V CA -0.993 61.255 62.300 -0.087 0.000 1.015 242 V CB 1.967 33.869 31.823 0.132 0.000 1.050 242 V HN 0.728 nan 8.190 nan 0.000 0.433 243 D N 2.101 122.530 120.400 0.049 0.000 2.689 243 D HA -0.161 4.444 4.640 -0.059 0.000 0.237 243 D C 0.226 176.363 176.300 -0.271 0.000 1.148 243 D CA 1.390 55.459 54.000 0.116 0.000 0.656 243 D CB -0.951 39.913 40.800 0.107 0.000 1.050 243 D HN 1.056 nan 8.370 nan 0.000 0.426 244 N N 0.434 118.900 118.700 -0.390 0.000 3.052 244 N HA 0.067 4.771 4.740 -0.059 0.000 0.302 244 N C -0.142 175.019 175.510 -0.582 0.000 1.332 244 N CA -0.532 51.876 53.050 -1.070 0.000 1.129 244 N CB -0.461 37.618 38.487 -0.680 0.000 1.436 244 N HN 0.421 nan 8.380 nan 0.000 0.536 245 W N -0.553 120.584 121.300 -0.272 0.000 2.736 245 W HA 0.523 5.147 4.660 -0.060 0.000 0.335 245 W C -0.457 176.193 176.519 0.219 0.000 1.059 245 W CA -1.080 56.318 57.345 0.089 0.000 1.226 245 W CB 0.731 30.244 29.460 0.087 0.000 1.416 245 W HN -0.116 nan 8.180 nan 0.000 0.505 246 R N 4.055 124.810 120.500 0.425 0.000 2.357 246 R HA 0.381 4.686 4.340 -0.059 0.000 0.296 246 R C -2.104 174.372 176.300 0.293 0.000 1.052 246 R CA -1.337 54.904 56.100 0.234 0.000 0.988 246 R CB 1.174 31.633 30.300 0.264 0.000 1.025 246 R HN 0.162 nan 8.270 nan 0.000 0.469 247 P HA 0.103 nan 4.420 nan 0.000 0.276 247 P C -1.052 176.306 177.300 0.097 0.000 1.261 247 P CA -0.415 62.854 63.100 0.282 0.000 0.800 247 P CB 0.542 32.368 31.700 0.210 0.000 1.066 248 A N 1.536 124.394 122.820 0.063 0.000 2.531 248 A HA 0.143 4.428 4.320 -0.059 0.000 0.236 248 A C 0.346 177.911 177.584 -0.032 0.000 1.062 248 A CA 0.334 52.356 52.037 -0.024 0.000 0.760 248 A CB -0.511 18.469 19.000 -0.032 0.000 0.995 248 A HN 0.428 nan 8.150 nan 0.000 0.501 249 Q N 0.729 120.495 119.800 -0.057 0.000 2.297 249 Q HA 0.471 4.776 4.340 -0.059 0.000 0.268 249 Q C -2.572 173.397 176.000 -0.052 0.000 1.045 249 Q CA -2.175 53.603 55.803 -0.042 0.000 0.861 249 Q CB 0.484 29.210 28.738 -0.020 0.000 1.344 249 Q HN 0.463 nan 8.270 nan 0.000 0.452 250 P HA -0.054 nan 4.420 nan 0.000 0.261 250 P C 0.578 177.852 177.300 -0.043 0.000 1.183 250 P CA 0.043 63.119 63.100 -0.040 0.000 0.761 250 P CB 0.403 32.086 31.700 -0.027 0.000 0.785 251 L N 4.309 125.495 121.223 -0.062 0.000 2.093 251 L HA -0.087 4.218 4.340 -0.059 0.000 0.208 251 L C 0.613 177.468 176.870 -0.026 0.000 1.085 251 L CA 1.399 56.195 54.840 -0.073 0.000 0.755 251 L CB -0.921 41.081 42.059 -0.096 0.000 0.904 251 L HN 0.392 nan 8.230 nan 0.000 0.435 252 K N 0.839 121.229 120.400 -0.018 0.000 3.257 252 K HA -0.324 3.961 4.320 -0.059 0.000 0.270 252 K C 0.671 177.275 176.600 0.007 0.000 0.984 252 K CA 0.650 56.936 56.287 -0.002 0.000 0.739 252 K CB -2.120 30.386 32.500 0.010 0.000 1.351 252 K HN 0.698 nan 8.250 nan 0.000 0.463 253 N N -0.208 118.492 118.700 -0.000 0.000 2.946 253 N HA -0.253 4.452 4.740 -0.059 0.000 0.228 253 N C -0.186 175.335 175.510 0.019 0.000 0.873 253 N CA 1.752 54.806 53.050 0.007 0.000 1.029 253 N CB -0.354 38.139 38.487 0.010 0.000 1.047 253 N HN 0.535 nan 8.380 nan 0.000 0.612 254 R N 1.299 121.817 120.500 0.030 0.000 2.802 254 R HA -0.073 4.232 4.340 -0.059 0.000 0.264 254 R C 0.544 176.869 176.300 0.043 0.000 0.996 254 R CA 0.961 57.095 56.100 0.056 0.000 1.123 254 R CB 0.181 30.534 30.300 0.088 0.000 0.996 254 R HN 0.383 nan 8.270 nan 0.000 0.444 255 Q N 2.511 122.353 119.800 0.071 0.000 2.331 255 Q HA 0.349 4.654 4.340 -0.059 0.000 0.267 255 Q C -1.098 174.963 176.000 0.103 0.000 1.006 255 Q CA -0.550 55.289 55.803 0.060 0.000 0.818 255 Q CB 1.178 29.946 28.738 0.051 0.000 1.276 255 Q HN 0.505 nan 8.270 nan 0.000 0.450 256 I N 3.797 124.413 120.570 0.077 0.000 2.365 256 I HA 0.330 4.465 4.170 -0.059 0.000 0.291 256 I C -0.227 175.973 176.117 0.140 0.000 1.004 256 I CA -0.497 60.885 61.300 0.137 0.000 1.311 256 I CB 1.229 39.256 38.000 0.045 0.000 1.401 256 I HN 0.507 nan 8.210 nan 0.000 0.491 257 K N 4.924 125.436 120.400 0.186 0.000 2.259 257 K HA 0.745 5.029 4.320 -0.059 0.000 0.252 257 K C -0.733 175.931 176.600 0.106 0.000 0.936 257 K CA -0.668 55.680 56.287 0.101 0.000 0.810 257 K CB 2.354 34.882 32.500 0.046 0.000 1.143 257 K HN 0.680 nan 8.250 nan 0.000 0.427 258 A N 0.829 123.610 122.820 -0.066 0.000 2.303 258 A HA 0.265 4.550 4.320 -0.059 0.000 0.317 258 A C 0.847 178.134 177.584 -0.496 0.000 1.149 258 A CA -0.471 51.328 52.037 -0.396 0.000 0.822 258 A CB 0.824 19.375 19.000 -0.747 0.000 1.131 258 A HN 0.807 nan 8.150 nan 0.000 0.493 259 S N 0.730 116.006 115.700 -0.707 0.000 2.528 259 S HA 0.237 4.672 4.470 -0.059 0.000 0.219 259 S C 0.316 174.874 174.600 -0.069 0.000 0.985 259 S CA 0.374 58.235 58.200 -0.565 0.000 0.914 259 S CB -0.684 61.777 63.200 -1.232 0.000 0.776 259 S HN 0.895 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.918 119.950 -0.053 0.000 2.286 260 F HA 0.000 4.491 4.527 -0.059 0.000 0.279 260 F CA 0.000 57.953 58.000 -0.079 0.000 1.383 260 F CB 0.000 38.888 39.000 -0.187 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574