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 3fll_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKQALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 c N 1.160 119.735 118.600 -0.041 0.000 2.466 2 c HA 0.696 5.266 4.570 0.001 0.000 0.379 2 c C 1.848 175.960 174.090 0.036 0.000 1.251 2 c CA 0.618 56.945 56.329 -0.004 0.000 2.263 2 c CB 0.724 43.239 42.510 0.007 0.000 2.511 2 c HN 1.132 nan 8.230 nan 0.000 0.573 3 T N -2.030 112.554 114.554 0.050 0.000 3.041 3 T HA 0.189 4.540 4.350 0.001 0.000 0.276 3 T C 0.044 174.767 174.700 0.039 0.000 0.948 3 T CA -0.080 62.046 62.100 0.043 0.000 0.885 3 T CB 0.112 69.003 68.868 0.038 0.000 1.175 3 T HN 0.536 nan 8.240 nan 0.000 0.529 4 K N 2.789 123.213 120.400 0.039 0.000 2.221 4 K HA 0.470 4.791 4.320 0.001 0.000 0.258 4 K C -1.093 175.421 176.600 -0.143 0.000 0.944 4 K CA -0.624 55.642 56.287 -0.036 0.000 0.823 4 K CB 1.635 34.120 32.500 -0.025 0.000 1.113 4 K HN 0.087 nan 8.250 nan 0.000 0.431 5 N N 1.820 120.451 118.700 -0.114 0.000 2.645 5 N HA 0.167 4.907 4.740 0.001 0.000 0.233 5 N C -0.997 174.410 175.510 -0.172 0.000 1.058 5 N CA -0.279 52.693 53.050 -0.129 0.000 0.942 5 N CB 0.500 38.952 38.487 -0.058 0.000 1.210 5 N HN 0.604 nan 8.380 nan 0.000 0.512 6 A N 3.864 126.492 122.820 -0.321 0.000 2.477 6 A HA 0.314 4.635 4.320 0.001 0.000 0.246 6 A C 0.212 177.718 177.584 -0.129 0.000 1.078 6 A CA -0.249 51.644 52.037 -0.240 0.000 0.770 6 A CB 0.099 18.879 19.000 -0.367 0.000 1.011 6 A HN 0.601 nan 8.150 nan 0.000 0.494 7 I N 2.147 122.674 120.570 -0.072 0.000 2.325 7 I HA 0.334 4.504 4.170 0.001 0.000 0.291 7 I C 1.037 177.115 176.117 -0.065 0.000 1.019 7 I CA -0.229 61.037 61.300 -0.057 0.000 1.302 7 I CB 0.386 38.368 38.000 -0.029 0.000 1.401 7 I HN 0.733 nan 8.210 nan 0.000 0.485 8 A N 6.365 129.130 122.820 -0.091 0.000 2.425 8 A HA 0.109 4.430 4.320 0.001 0.000 0.242 8 A C 0.536 178.081 177.584 -0.064 0.000 1.077 8 A CA -0.285 51.672 52.037 -0.133 0.000 0.781 8 A CB 0.143 19.041 19.000 -0.169 0.000 1.020 8 A HN 0.788 nan 8.150 nan 0.000 0.494 9 Q N 0.887 120.645 119.800 -0.070 0.000 2.283 9 Q HA 0.052 4.392 4.340 0.001 0.000 0.301 9 Q C -0.362 175.686 176.000 0.080 0.000 1.063 9 Q CA 0.415 56.238 55.803 0.033 0.000 0.952 9 Q CB 0.201 28.972 28.738 0.055 0.000 1.166 9 Q HN 0.717 nan 8.270 nan 0.000 0.381 10 T N 3.389 117.990 114.554 0.078 0.000 2.888 10 T HA 0.247 4.597 4.350 0.001 0.000 0.301 10 T C 0.840 175.601 174.700 0.103 0.000 1.001 10 T CA 0.675 62.823 62.100 0.079 0.000 1.147 10 T CB 0.469 69.374 68.868 0.061 0.000 0.931 10 T HN 0.935 nan 8.240 nan 0.000 0.541 11 G N 2.894 111.759 108.800 0.108 0.000 2.198 11 G HA2 -0.262 3.699 3.960 0.001 0.000 0.260 11 G HA3 -0.262 3.699 3.960 0.001 0.000 0.260 11 G C 0.051 175.031 174.900 0.133 0.000 1.025 11 G CA -0.241 44.919 45.100 0.101 0.000 0.769 11 G HN 0.792 nan 8.290 nan 0.000 0.507 12 F N 1.241 121.206 119.950 0.026 0.000 2.623 12 F HA 0.326 4.853 4.527 0.001 0.000 0.383 12 F C 0.522 176.365 175.800 0.071 0.000 1.077 12 F CA -0.759 57.258 58.000 0.030 0.000 1.268 12 F CB 0.584 39.607 39.000 0.038 0.000 1.053 12 F HN 0.128 nan 8.300 nan 0.000 0.571 13 N N 6.440 124.821 118.700 -0.532 0.000 2.645 13 N HA 0.042 4.783 4.740 0.001 0.000 0.233 13 N C 0.875 175.935 175.510 -0.750 0.000 1.058 13 N CA -0.187 52.587 53.050 -0.459 0.000 0.942 13 N CB 0.508 38.886 38.487 -0.182 0.000 1.210 13 N HN 0.839 nan 8.380 nan 0.000 0.512 14 K N 1.770 121.773 120.400 -0.661 0.000 2.057 14 K HA -0.114 4.207 4.320 0.001 0.000 0.207 14 K C 0.238 176.912 176.600 0.124 0.000 1.049 14 K CA 1.159 57.288 56.287 -0.263 0.000 0.931 14 K CB 0.113 32.714 32.500 0.167 0.000 0.714 14 K HN 0.133 nan 8.250 nan 0.000 0.440 15 D N 1.266 121.695 120.400 0.048 0.000 2.178 15 D HA -0.075 4.565 4.640 0.001 0.000 0.201 15 D C 1.724 178.075 176.300 0.086 0.000 0.980 15 D CA 1.107 55.165 54.000 0.097 0.000 0.842 15 D CB 0.044 40.870 40.800 0.044 0.000 0.948 15 D HN 0.333 nan 8.370 nan 0.000 0.472 16 K N -0.514 119.906 120.400 0.033 0.000 2.062 16 K HA -0.128 4.193 4.320 0.001 0.000 0.205 16 K C 2.142 178.807 176.600 0.108 0.000 1.051 16 K CA 0.584 56.897 56.287 0.045 0.000 0.941 16 K CB -0.208 32.309 32.500 0.028 0.000 0.719 16 K HN 0.192 nan 8.250 nan 0.000 0.440 17 Y N 0.519 120.844 120.300 0.041 0.000 2.163 17 Y HA -0.144 4.407 4.550 0.002 0.000 0.288 17 Y C 0.707 176.620 175.900 0.020 0.000 1.136 17 Y CA 1.326 59.504 58.100 0.130 0.000 1.147 17 Y CB 0.049 38.566 38.460 0.095 0.000 0.987 17 Y HN -0.138 nan 8.280 nan 0.000 0.509 18 F N 2.238 122.345 119.950 0.262 0.000 2.752 18 F HA 0.151 4.678 4.527 0.001 0.000 0.332 18 F C 0.822 176.637 175.800 0.025 0.000 1.188 18 F CA -0.410 57.667 58.000 0.128 0.000 1.296 18 F CB -0.635 38.465 39.000 0.168 0.000 1.526 18 F HN 0.253 nan 8.300 nan 0.000 0.576 19 N N -0.133 118.604 118.700 0.061 0.000 2.230 19 N HA 0.158 4.898 4.740 0.001 0.000 0.202 19 N C 1.463 176.955 175.510 -0.030 0.000 1.119 19 N CA 0.603 53.658 53.050 0.008 0.000 0.851 19 N CB 0.420 38.880 38.487 -0.044 0.000 0.990 19 N HN 0.437 nan 8.380 nan 0.000 0.497 20 G N -0.333 108.452 108.800 -0.025 0.000 2.175 20 G HA2 -0.277 3.684 3.960 0.001 0.000 0.244 20 G HA3 -0.277 3.684 3.960 0.001 0.000 0.244 20 G C -0.340 174.497 174.900 -0.106 0.000 0.982 20 G CA 0.320 45.396 45.100 -0.040 0.000 0.641 20 G HN 0.616 nan 8.290 nan 0.000 0.527 21 D N -0.516 119.767 120.400 -0.194 0.000 2.478 21 D HA 0.615 5.256 4.640 0.001 0.000 0.263 21 D C 0.589 176.668 176.300 -0.369 0.000 1.153 21 D CA -0.361 53.471 54.000 -0.281 0.000 1.038 21 D CB 1.552 42.143 40.800 -0.350 0.000 1.120 21 D HN 0.191 nan 8.370 nan 0.000 0.564 22 V N 1.262 120.917 119.914 -0.432 0.000 2.539 22 V HA 0.374 4.495 4.120 0.001 0.000 0.292 22 V C -0.609 175.081 176.094 -0.673 0.000 1.045 22 V CA -0.486 61.523 62.300 -0.485 0.000 0.945 22 V CB 1.196 32.710 31.823 -0.515 0.000 0.993 22 V HN 0.469 nan 8.190 nan 0.000 0.464 23 W N 2.998 124.006 121.300 -0.486 0.000 2.632 23 W HA 0.652 5.313 4.660 0.002 0.000 0.328 23 W C -0.967 175.238 176.519 -0.524 0.000 1.044 23 W CA -0.520 56.592 57.345 -0.389 0.000 1.225 23 W CB 1.441 30.796 29.460 -0.175 0.000 1.396 23 W HN 0.439 nan 8.180 nan 0.000 0.499 24 Y N 1.563 121.954 120.300 0.152 0.000 2.360 24 Y HA 0.474 5.025 4.550 0.001 0.000 0.337 24 Y C 0.237 176.209 175.900 0.121 0.000 1.039 24 Y CA -1.341 56.748 58.100 -0.019 0.000 1.109 24 Y CB 0.903 39.269 38.460 -0.158 0.000 1.201 24 Y HN -0.040 nan 8.280 nan 0.000 0.458 25 V N 2.924 122.994 119.914 0.261 0.000 2.470 25 V HA 0.048 4.169 4.120 0.001 0.000 0.276 25 V C 0.857 177.136 176.094 0.307 0.000 1.040 25 V CA 0.562 63.022 62.300 0.265 0.000 1.008 25 V CB 0.662 32.615 31.823 0.216 0.000 0.990 25 V HN 1.083 nan 8.190 nan 0.000 0.477 26 T N 0.217 114.952 114.554 0.301 0.000 3.015 26 T HA 0.228 4.579 4.350 0.001 0.000 0.250 26 T C 0.154 175.028 174.700 0.291 0.000 1.057 26 T CA 0.097 62.364 62.100 0.278 0.000 1.066 26 T CB 0.163 69.175 68.868 0.239 0.000 0.959 26 T HN 0.646 nan 8.240 nan 0.000 0.488 27 D N -0.023 120.584 120.400 0.346 0.000 2.717 27 D HA 0.544 5.185 4.640 0.001 0.000 0.223 27 D C -1.641 174.954 176.300 0.491 0.000 1.240 27 D CA -0.841 53.357 54.000 0.329 0.000 0.801 27 D CB 1.572 42.562 40.800 0.317 0.000 1.556 27 D HN 0.465 nan 8.370 nan 0.000 0.462 28 Y N -0.212 120.253 120.300 0.275 0.000 2.588 28 Y HA 0.803 5.354 4.550 0.001 0.000 0.343 28 Y C -2.045 173.689 175.900 -0.277 0.000 1.065 28 Y CA -1.524 56.635 58.100 0.099 0.000 1.038 28 Y CB 1.203 39.678 38.460 0.024 0.000 1.297 28 Y HN 0.365 nan 8.280 nan 0.000 0.467 29 L N 3.334 124.324 121.223 -0.390 0.000 2.457 29 L HA 0.488 4.829 4.340 0.001 0.000 0.266 29 L C -1.571 175.221 176.870 -0.130 0.000 0.979 29 L CA -0.333 54.172 54.840 -0.558 0.000 0.857 29 L CB 1.311 42.615 42.059 -1.257 0.000 1.213 29 L HN 0.859 nan 8.230 nan 0.000 0.418 30 D N 4.115 124.491 120.400 -0.040 0.000 2.198 30 D HA 0.251 4.891 4.640 0.001 0.000 0.245 30 D C 0.943 177.218 176.300 -0.043 0.000 1.079 30 D CA -0.252 53.724 54.000 -0.040 0.000 0.854 30 D CB 1.683 42.459 40.800 -0.039 0.000 1.148 30 D HN 0.657 nan 8.370 nan 0.000 0.456 31 L N 2.448 123.655 121.223 -0.025 0.000 2.395 31 L HA 0.038 4.378 4.340 0.001 0.000 0.218 31 L C 1.246 178.103 176.870 -0.022 0.000 1.130 31 L CA 0.665 55.503 54.840 -0.003 0.000 0.826 31 L CB 0.070 42.156 42.059 0.044 0.000 0.941 31 L HN 0.455 nan 8.230 nan 0.000 0.451 32 E N 1.319 121.495 120.200 -0.041 0.000 3.406 32 E HA 0.214 4.565 4.350 0.001 0.000 0.210 32 E C -2.371 174.201 176.600 -0.047 0.000 1.167 32 E CA -2.050 54.324 56.400 -0.043 0.000 1.132 32 E CB 1.069 30.738 29.700 -0.052 0.000 1.309 32 E HN 0.039 nan 8.360 nan 0.000 0.424 33 P HA 0.062 nan 4.420 nan 0.000 0.302 33 P C -0.121 177.162 177.300 -0.030 0.000 1.301 33 P CA 0.014 63.095 63.100 -0.031 0.000 0.745 33 P CB 0.495 32.183 31.700 -0.019 0.000 1.331 34 D N -1.284 119.102 120.400 -0.023 0.000 2.814 34 D HA -0.219 4.421 4.640 0.001 0.000 0.225 34 D C 0.652 176.927 176.300 -0.042 0.000 1.170 34 D CA 1.021 55.005 54.000 -0.026 0.000 0.638 34 D CB -0.797 39.990 40.800 -0.022 0.000 1.050 34 D HN 0.365 nan 8.370 nan 0.000 0.418 35 D N -0.972 119.395 120.400 -0.055 0.000 2.149 35 D HA 0.000 4.641 4.640 0.001 0.000 0.206 35 D C 0.680 176.916 176.300 -0.106 0.000 0.967 35 D CA 0.858 54.809 54.000 -0.082 0.000 0.848 35 D CB 0.623 41.364 40.800 -0.099 0.000 0.998 35 D HN 0.100 nan 8.370 nan 0.000 0.474 36 V N 0.703 120.549 119.914 -0.114 0.000 2.914 36 V HA 0.404 4.525 4.120 0.001 0.000 0.314 36 V C -2.177 173.876 176.094 -0.067 0.000 1.084 36 V CA -1.795 60.402 62.300 -0.172 0.000 0.963 36 V CB 1.596 33.217 31.823 -0.338 0.000 1.025 36 V HN -0.064 nan 8.190 nan 0.000 0.432 37 P HA 0.118 nan 4.420 nan 0.000 0.270 37 P C 0.306 177.685 177.300 0.132 0.000 1.216 37 P CA -0.021 63.124 63.100 0.076 0.000 0.788 37 P CB 0.553 32.357 31.700 0.175 0.000 0.883 38 K N 0.165 120.640 120.400 0.125 0.000 2.366 38 K HA 0.014 4.334 4.320 0.001 0.000 0.198 38 K C 0.346 177.064 176.600 0.197 0.000 1.044 38 K CA 0.860 57.233 56.287 0.144 0.000 0.973 38 K CB 0.048 32.589 32.500 0.067 0.000 0.767 38 K HN 0.333 nan 8.250 nan 0.000 0.475 39 R N 0.012 120.624 120.500 0.185 0.000 2.480 39 R HA 0.410 4.750 4.340 0.001 0.000 0.306 39 R C -1.486 174.941 176.300 0.211 0.000 0.958 39 R CA -0.644 55.559 56.100 0.172 0.000 0.861 39 R CB 1.248 31.588 30.300 0.067 0.000 1.171 39 R HN -0.064 nan 8.270 nan 0.000 0.445 40 Y N 0.484 120.818 120.300 0.056 0.000 2.624 40 Y HA 0.436 4.987 4.550 0.002 0.000 0.334 40 Y C -1.258 174.653 175.900 0.018 0.000 1.155 40 Y CA -0.692 57.382 58.100 -0.045 0.000 1.046 40 Y CB 1.888 40.227 38.460 -0.202 0.000 1.316 40 Y HN 0.613 nan 8.280 nan 0.000 0.457 41 c N 3.215 121.667 118.600 -0.246 0.000 2.431 41 c HA 0.974 5.545 4.570 0.001 0.000 0.321 41 c C -0.591 173.530 174.090 0.051 0.000 1.202 41 c CA -0.598 55.756 56.329 0.042 0.000 1.398 41 c CB 0.298 42.828 42.510 0.032 0.000 2.047 41 c HN 0.809 nan 8.230 nan 0.000 0.465 42 A N 2.208 125.172 122.820 0.240 0.000 2.549 42 A HA 1.031 5.351 4.320 0.001 0.000 0.297 42 A C -0.893 176.813 177.584 0.203 0.000 1.061 42 A CA -0.046 52.032 52.037 0.069 0.000 0.690 42 A CB 1.462 20.358 19.000 -0.174 0.000 1.287 42 A HN 1.743 nan 8.150 nan 0.000 0.402 43 A N 0.375 123.283 122.820 0.148 0.000 2.602 43 A HA 0.911 5.232 4.320 0.001 0.000 0.290 43 A C -1.423 176.178 177.584 0.028 0.000 1.114 43 A CA -0.162 51.898 52.037 0.039 0.000 0.683 43 A CB 1.167 20.107 19.000 -0.100 0.000 1.281 43 A HN 2.376 nan 8.150 nan 0.000 0.416 44 L N -2.660 118.553 121.223 -0.017 0.000 2.479 44 L HA 1.047 5.387 4.340 0.001 0.000 0.255 44 L C -0.413 176.456 176.870 -0.003 0.000 1.026 44 L CA -0.557 54.303 54.840 0.033 0.000 0.842 44 L CB 1.485 43.581 42.059 0.063 0.000 1.444 44 L HN 1.592 nan 8.230 nan 0.000 0.409 45 A N 0.708 123.542 122.820 0.023 0.000 2.374 45 A HA 1.038 5.359 4.320 0.001 0.000 0.317 45 A C -0.659 176.950 177.584 0.042 0.000 1.094 45 A CA -0.097 51.933 52.037 -0.011 0.000 0.765 45 A CB 1.543 20.527 19.000 -0.025 0.000 1.268 45 A HN 1.758 nan 8.150 nan 0.000 0.438 46 A N 0.692 123.523 122.820 0.018 0.000 2.398 46 A HA 0.921 5.242 4.320 0.001 0.000 0.301 46 A C -0.106 177.589 177.584 0.184 0.000 1.041 46 A CA 0.092 52.203 52.037 0.122 0.000 0.711 46 A CB 1.392 20.351 19.000 -0.067 0.000 1.240 46 A HN 2.427 nan 8.150 nan 0.000 0.420 47 G N -0.196 108.790 108.800 0.310 0.000 2.506 47 G HA2 0.549 4.509 3.960 0.001 0.000 0.292 47 G HA3 0.549 4.509 3.960 0.001 0.000 0.292 47 G C -1.019 173.958 174.900 0.129 0.000 1.425 47 G CA -0.365 44.870 45.100 0.224 0.000 0.788 47 G HN 0.720 nan 8.290 nan 0.000 0.490 48 T N 0.791 115.385 114.554 0.067 0.000 2.771 48 T HA 0.631 4.982 4.350 0.001 0.000 0.291 48 T C 0.190 174.895 174.700 0.009 0.000 0.954 48 T CA 0.411 62.511 62.100 0.001 0.000 1.045 48 T CB 1.238 70.099 68.868 -0.012 0.000 0.917 48 T HN 1.211 nan 8.240 nan 0.000 0.484 49 A N 2.912 125.732 122.820 -0.000 0.000 2.311 49 A HA 0.652 4.973 4.320 0.001 0.000 0.306 49 A C 0.687 178.270 177.584 -0.003 0.000 1.189 49 A CA -0.696 51.343 52.037 0.003 0.000 0.791 49 A CB 0.626 19.632 19.000 0.011 0.000 1.172 49 A HN 0.969 nan 8.150 nan 0.000 0.481 50 S N 2.001 117.699 115.700 -0.002 0.000 3.477 50 S HA -0.081 4.389 4.470 0.001 0.000 0.371 50 S C 1.522 176.118 174.600 -0.007 0.000 0.965 50 S CA 1.710 59.908 58.200 -0.004 0.000 1.239 50 S CB -1.337 61.862 63.200 -0.002 0.000 0.918 50 S HN 2.925 nan 8.310 nan 0.000 0.498 51 G N 0.223 109.017 108.800 -0.010 0.000 2.179 51 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 51 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 51 G C -0.173 174.711 174.900 -0.027 0.000 0.977 51 G CA 0.683 45.773 45.100 -0.016 0.000 0.641 51 G HN 0.735 nan 8.290 nan 0.000 0.533 52 K N -0.006 120.376 120.400 -0.029 0.000 2.206 52 K HA 0.618 4.938 4.320 0.001 0.000 0.264 52 K C -0.273 176.286 176.600 -0.070 0.000 0.967 52 K CA -1.235 55.028 56.287 -0.041 0.000 0.844 52 K CB 2.236 34.722 32.500 -0.023 0.000 1.099 52 K HN 0.150 nan 8.250 nan 0.000 0.441 53 L N 3.637 124.786 121.223 -0.122 0.000 2.369 53 L HA 0.149 4.489 4.340 0.001 0.000 0.279 53 L C -0.341 176.442 176.870 -0.146 0.000 1.108 53 L CA 0.751 55.448 54.840 -0.237 0.000 0.852 53 L CB 0.063 41.889 42.059 -0.387 0.000 1.169 53 L HN 0.319 nan 8.230 nan 0.000 0.452 54 K N 4.687 125.050 120.400 -0.061 0.000 2.385 54 K HA 0.561 4.882 4.320 0.001 0.000 0.248 54 K C -1.165 175.512 176.600 0.129 0.000 0.955 54 K CA -0.707 55.601 56.287 0.036 0.000 0.816 54 K CB 2.306 34.834 32.500 0.047 0.000 1.250 54 K HN 0.558 nan 8.250 nan 0.000 0.434 55 Q N 0.321 120.199 119.800 0.130 0.000 2.331 55 Q HA 0.631 4.972 4.340 0.001 0.000 0.272 55 Q C -1.314 174.777 176.000 0.152 0.000 1.062 55 Q CA -0.943 54.946 55.803 0.144 0.000 0.806 55 Q CB 2.729 31.533 28.738 0.109 0.000 1.312 55 Q HN 0.719 nan 8.270 nan 0.000 0.431 56 A N 3.089 125.992 122.820 0.138 0.000 2.337 56 A HA 0.828 5.149 4.320 0.001 0.000 0.329 56 A C -0.938 176.753 177.584 0.178 0.000 1.146 56 A CA -0.508 51.633 52.037 0.173 0.000 0.800 56 A CB 0.729 19.824 19.000 0.158 0.000 1.220 56 A HN 0.652 nan 8.150 nan 0.000 0.472 57 L N 1.166 122.526 121.223 0.228 0.000 2.341 57 L HA 0.604 4.944 4.340 0.001 0.000 0.267 57 L C -1.043 175.974 176.870 0.245 0.000 1.009 57 L CA -0.834 54.117 54.840 0.185 0.000 0.819 57 L CB 1.937 44.087 42.059 0.152 0.000 1.323 57 L HN 0.781 nan 8.230 nan 0.000 0.425 58 Y N 0.677 120.933 120.300 -0.073 0.000 2.373 58 Y HA 0.539 5.090 4.550 0.001 0.000 0.336 58 Y C -1.210 174.492 175.900 -0.331 0.000 0.979 58 Y CA -0.650 57.266 58.100 -0.307 0.000 1.080 58 Y CB 1.328 39.620 38.460 -0.279 0.000 1.190 58 Y HN 0.518 nan 8.280 nan 0.000 0.446 59 H N 4.916 123.289 119.070 -1.162 0.000 2.600 59 H HA 0.482 5.038 4.556 0.001 0.000 0.357 59 H C -1.934 172.594 175.328 -1.334 0.000 1.106 59 H CA -0.708 54.679 56.048 -1.101 0.000 1.193 59 H CB 1.775 30.726 29.762 -1.351 0.000 1.594 59 H HN 0.617 nan 8.280 nan 0.000 0.526 60 Y N 1.861 121.486 120.300 -1.126 0.000 2.396 60 Y HA 0.224 4.774 4.550 0.001 0.000 0.332 60 Y C -1.437 173.885 175.900 -0.964 0.000 1.034 60 Y CA -1.035 56.537 58.100 -0.879 0.000 1.057 60 Y CB 1.562 39.627 38.460 -0.658 0.000 1.220 60 Y HN 0.630 nan 8.280 nan 0.000 0.440 61 D N 8.404 128.111 120.400 -1.155 0.000 2.347 61 D HA 0.267 4.907 4.640 0.001 0.000 0.235 61 D C -1.998 173.672 176.300 -1.051 0.000 1.149 61 D CA -2.229 51.203 54.000 -0.948 0.000 0.850 61 D CB 2.098 42.632 40.800 -0.443 0.000 1.061 61 D HN 0.378 nan 8.370 nan 0.000 0.487 62 P HA -0.059 nan 4.420 nan 0.000 0.233 62 P C 0.901 178.043 177.300 -0.264 0.000 1.167 62 P CA 0.431 63.241 63.100 -0.484 0.000 0.770 62 P CB 0.748 32.373 31.700 -0.125 0.000 0.837 63 K N -0.208 120.050 120.400 -0.236 0.000 2.141 63 K HA 0.035 4.356 4.320 0.001 0.000 0.202 63 K C 2.099 178.621 176.600 -0.129 0.000 1.045 63 K CA 1.870 58.080 56.287 -0.128 0.000 0.971 63 K CB -1.055 31.399 32.500 -0.078 0.000 0.795 63 K HN 0.227 nan 8.250 nan 0.000 0.459 64 T N -0.778 113.678 114.554 -0.165 0.000 3.067 64 T HA -0.026 4.324 4.350 0.001 0.000 0.261 64 T C 0.474 175.095 174.700 -0.133 0.000 1.110 64 T CA 0.316 62.345 62.100 -0.118 0.000 1.113 64 T CB 0.155 68.970 68.868 -0.088 0.000 0.917 64 T HN 0.079 nan 8.240 nan 0.000 0.499 65 Q N -0.109 119.529 119.800 -0.270 0.000 2.374 65 Q HA -0.158 4.182 4.340 0.001 0.000 0.218 65 Q C -0.383 175.542 176.000 -0.124 0.000 0.691 65 Q CA 1.211 56.886 55.803 -0.214 0.000 1.340 65 Q CB -2.641 26.113 28.738 0.026 0.000 1.498 65 Q HN 0.746 nan 8.270 nan 0.000 0.739 66 D N 0.888 121.192 120.400 -0.161 0.000 2.450 66 D HA 0.268 4.908 4.640 0.001 0.000 0.247 66 D C -0.600 175.696 176.300 -0.007 0.000 1.162 66 D CA 0.871 54.867 54.000 -0.008 0.000 0.879 66 D CB 0.612 41.440 40.800 0.048 0.000 1.163 66 D HN 0.063 nan 8.370 nan 0.000 0.472 67 T N 4.304 118.944 114.554 0.144 0.000 2.921 67 T HA 0.594 4.944 4.350 0.001 0.000 0.297 67 T C -0.947 173.874 174.700 0.201 0.000 1.013 67 T CA -0.647 61.505 62.100 0.088 0.000 0.990 67 T CB 0.430 69.436 68.868 0.230 0.000 1.023 67 T HN 0.323 nan 8.240 nan 0.000 0.447 68 F N 0.401 120.316 119.950 -0.058 0.000 2.641 68 F HA 0.786 5.313 4.527 0.001 0.000 0.308 68 F C -1.960 173.837 175.800 -0.005 0.000 1.105 68 F CA -1.648 56.373 58.000 0.035 0.000 0.964 68 F CB 0.912 39.921 39.000 0.015 0.000 1.294 68 F HN 0.411 nan 8.300 nan 0.000 0.442 69 Y N 0.254 120.762 120.300 0.345 0.000 2.509 69 Y HA 0.659 5.210 4.550 0.001 0.000 0.341 69 Y C -0.864 175.218 175.900 0.303 0.000 1.038 69 Y CA -0.575 57.706 58.100 0.302 0.000 1.089 69 Y CB 2.211 40.821 38.460 0.251 0.000 1.241 69 Y HN 0.666 nan 8.280 nan 0.000 0.468 70 D N 0.062 120.727 120.400 0.441 0.000 2.756 70 D HA 0.623 5.264 4.640 0.001 0.000 0.226 70 D C -1.563 174.923 176.300 0.310 0.000 1.186 70 D CA -0.500 53.715 54.000 0.358 0.000 0.845 70 D CB 2.479 43.474 40.800 0.325 0.000 1.610 70 D HN 0.134 nan 8.370 nan 0.000 0.465 71 V N 1.177 121.257 119.914 0.277 0.000 2.628 71 V HA 0.752 4.872 4.120 0.001 0.000 0.306 71 V C -0.477 175.764 176.094 0.245 0.000 1.045 71 V CA -0.419 62.015 62.300 0.223 0.000 0.905 71 V CB 1.863 33.781 31.823 0.158 0.000 0.997 71 V HN 0.603 nan 8.190 nan 0.000 0.436 72 S N 2.185 118.014 115.700 0.215 0.000 2.549 72 S HA 0.582 5.053 4.470 0.001 0.000 0.280 72 S C -1.063 173.596 174.600 0.099 0.000 1.109 72 S CA -0.610 57.707 58.200 0.194 0.000 0.905 72 S CB 2.086 65.441 63.200 0.259 0.000 1.081 72 S HN 0.819 nan 8.310 nan 0.000 0.477 73 E N 1.921 122.154 120.200 0.055 0.000 2.151 73 E HA 0.550 4.901 4.350 0.001 0.000 0.275 73 E C -1.670 174.922 176.600 -0.014 0.000 0.936 73 E CA -0.565 55.842 56.400 0.012 0.000 0.777 73 E CB 0.581 30.286 29.700 0.008 0.000 1.108 73 E HN 0.318 nan 8.360 nan 0.000 0.401 74 L N 4.304 125.501 121.223 -0.043 0.000 2.275 74 L HA 0.367 4.708 4.340 0.001 0.000 0.288 74 L C 0.142 177.029 176.870 0.027 0.000 1.046 74 L CA -0.010 54.813 54.840 -0.028 0.000 0.805 74 L CB 1.401 43.380 42.059 -0.134 0.000 1.193 74 L HN 0.577 nan 8.230 nan 0.000 0.426 75 Q N 1.967 121.819 119.800 0.086 0.000 2.230 75 Q HA 0.512 4.852 4.340 0.001 0.000 0.253 75 Q C -0.910 175.206 176.000 0.193 0.000 0.919 75 Q CA -0.884 54.975 55.803 0.093 0.000 0.908 75 Q CB 2.413 31.166 28.738 0.025 0.000 1.245 75 Q HN 0.336 nan 8.270 nan 0.000 0.437 76 V N 3.333 123.341 119.914 0.156 0.000 2.432 76 V HA 0.006 4.127 4.120 0.001 0.000 0.271 76 V C 0.682 176.769 176.094 -0.010 0.000 1.046 76 V CA -0.007 62.361 62.300 0.113 0.000 0.945 76 V CB 0.968 32.862 31.823 0.118 0.000 0.992 76 V HN 0.799 nan 8.190 nan 0.000 0.471 77 E N 2.645 122.784 120.200 -0.102 0.000 2.166 77 E HA 0.119 4.469 4.350 0.001 0.000 0.192 77 E C 0.737 177.278 176.600 -0.098 0.000 0.967 77 E CA 0.824 57.170 56.400 -0.089 0.000 0.840 77 E CB 0.523 30.172 29.700 -0.085 0.000 0.795 77 E HN 0.836 nan 8.360 nan 0.000 0.470 78 S N -0.681 114.921 115.700 -0.163 0.000 2.636 78 S HA 0.312 4.783 4.470 0.001 0.000 0.266 78 S C -0.955 173.557 174.600 -0.147 0.000 1.147 78 S CA -1.030 57.105 58.200 -0.110 0.000 0.815 78 S CB 0.981 64.131 63.200 -0.083 0.000 1.119 78 S HN 0.028 nan 8.310 nan 0.000 0.470 79 L N 2.268 123.474 121.223 -0.028 0.000 2.534 79 L HA 0.516 4.856 4.340 0.001 0.000 0.271 79 L C 1.412 178.290 176.870 0.014 0.000 1.178 79 L CA 2.377 57.269 54.840 0.087 0.000 0.907 79 L CB -0.485 41.675 42.059 0.168 0.000 1.164 79 L HN 1.715 nan 8.230 nan 0.000 0.482 80 G N 3.157 111.976 108.800 0.033 0.000 2.179 80 G HA2 -0.265 3.695 3.960 0.001 0.000 0.260 80 G HA3 -0.265 3.695 3.960 0.001 0.000 0.260 80 G C 0.369 175.005 174.900 -0.440 0.000 0.977 80 G CA 0.364 45.267 45.100 -0.330 0.000 0.641 80 G HN 0.580 nan 8.290 nan 0.000 0.533 81 K N -0.214 119.740 120.400 -0.744 0.000 2.463 81 K HA 0.625 4.945 4.320 0.001 0.000 0.255 81 K C -1.301 174.812 176.600 -0.812 0.000 0.942 81 K CA -0.617 55.343 56.287 -0.545 0.000 0.814 81 K CB 1.605 33.943 32.500 -0.270 0.000 1.122 81 K HN 0.192 nan 8.250 nan 0.000 0.425 82 Y N -0.337 120.057 120.300 0.157 0.000 2.553 82 Y HA 0.359 4.911 4.550 0.002 0.000 0.347 82 Y C 0.072 176.050 175.900 0.131 0.000 1.019 82 Y CA -0.922 57.268 58.100 0.150 0.000 1.032 82 Y CB 2.451 41.038 38.460 0.212 0.000 1.284 82 Y HN 0.314 nan 8.280 nan 0.000 0.466 83 T N 1.951 116.626 114.554 0.201 0.000 2.792 83 T HA 0.785 5.135 4.350 0.001 0.000 0.280 83 T C -0.839 173.874 174.700 0.022 0.000 0.990 83 T CA -0.702 61.465 62.100 0.111 0.000 0.960 83 T CB 0.987 69.866 68.868 0.018 0.000 0.939 83 T HN 0.737 nan 8.240 nan 0.000 0.439 84 A N 4.000 126.748 122.820 -0.119 0.000 2.343 84 A HA 0.713 5.034 4.320 0.001 0.000 0.308 84 A C 0.041 177.575 177.584 -0.083 0.000 1.092 84 A CA -0.913 50.973 52.037 -0.251 0.000 0.751 84 A CB 0.750 19.327 19.000 -0.705 0.000 1.203 84 A HN 0.696 nan 8.150 nan 0.000 0.452 85 N N 0.512 119.221 118.700 0.015 0.000 2.347 85 N HA 0.660 5.401 4.740 0.001 0.000 0.253 85 N C -0.717 174.926 175.510 0.220 0.000 1.274 85 N CA 0.429 53.512 53.050 0.056 0.000 0.941 85 N CB 0.425 38.897 38.487 -0.025 0.000 1.200 85 N HN 0.618 nan 8.380 nan 0.000 0.514 86 F N -2.066 117.974 119.950 0.150 0.000 2.619 86 F HA 0.542 5.069 4.527 0.000 0.000 0.308 86 F C -0.683 175.199 175.800 0.137 0.000 1.097 86 F CA -1.294 56.818 58.000 0.186 0.000 0.953 86 F CB 1.249 40.422 39.000 0.287 0.000 1.287 86 F HN 0.259 nan 8.300 nan 0.000 0.446 87 K N 1.913 122.502 120.400 0.315 0.000 2.292 87 K HA 0.485 4.805 4.320 0.001 0.000 0.257 87 K C -1.326 175.449 176.600 0.293 0.000 0.940 87 K CA -1.001 55.420 56.287 0.224 0.000 0.811 87 K CB 2.735 35.313 32.500 0.130 0.000 1.120 87 K HN 0.808 nan 8.250 nan 0.000 0.428 88 K N 2.770 123.329 120.400 0.265 0.000 2.276 88 K HA 0.191 4.511 4.320 0.001 0.000 0.283 88 K C -0.453 176.269 176.600 0.203 0.000 1.044 88 K CA -0.616 55.822 56.287 0.251 0.000 0.944 88 K CB 0.890 33.503 32.500 0.188 0.000 1.012 88 K HN 0.633 nan 8.250 nan 0.000 0.472 89 V N 0.421 120.476 119.914 0.234 0.000 3.078 89 V HA 0.426 4.546 4.120 0.001 0.000 0.311 89 V C -0.678 175.537 176.094 0.202 0.000 1.138 89 V CA -1.158 61.250 62.300 0.179 0.000 1.007 89 V CB 1.615 33.526 31.823 0.146 0.000 1.045 89 V HN 0.941 nan 8.190 nan 0.000 0.432 90 D N 1.647 122.120 120.400 0.121 0.000 2.393 90 D HA 0.141 4.781 4.640 0.001 0.000 0.246 90 D C 1.078 177.329 176.300 -0.081 0.000 1.275 90 D CA 0.054 54.110 54.000 0.093 0.000 0.979 90 D CB 0.616 41.453 40.800 0.063 0.000 1.101 90 D HN 0.850 nan 8.370 nan 0.000 0.505 91 K N -0.406 119.850 120.400 -0.241 0.000 2.362 91 K HA -0.114 4.206 4.320 0.001 0.000 0.200 91 K C 0.599 176.992 176.600 -0.346 0.000 1.046 91 K CA 1.079 56.969 56.287 -0.662 0.000 0.952 91 K CB -0.531 31.638 32.500 -0.553 0.000 0.753 91 K HN 0.378 nan 8.250 nan 0.000 0.466 92 N N 0.205 118.806 118.700 -0.165 0.000 2.336 92 N HA 0.080 4.820 4.740 0.001 0.000 0.189 92 N C 0.341 175.817 175.510 -0.057 0.000 1.113 92 N CA 0.236 53.229 53.050 -0.095 0.000 0.858 92 N CB 0.857 39.311 38.487 -0.055 0.000 0.970 92 N HN 0.478 nan 8.380 nan 0.000 0.471 93 G N 0.645 109.416 108.800 -0.048 0.000 2.157 93 G HA2 -0.243 3.718 3.960 0.001 0.000 0.239 93 G HA3 -0.243 3.718 3.960 0.001 0.000 0.239 93 G C -0.437 174.477 174.900 0.023 0.000 0.982 93 G CA -0.549 44.551 45.100 -0.000 0.000 0.650 93 G HN 0.269 nan 8.290 nan 0.000 0.527 94 N N 0.400 119.112 118.700 0.020 0.000 2.520 94 N HA 0.344 5.085 4.740 0.001 0.000 0.273 94 N C 0.462 176.004 175.510 0.052 0.000 1.155 94 N CA -0.026 53.043 53.050 0.031 0.000 0.967 94 N CB 1.851 40.353 38.487 0.026 0.000 1.092 94 N HN 0.089 nan 8.380 nan 0.000 0.457 95 V N 3.317 123.262 119.914 0.051 0.000 2.470 95 V HA 0.043 4.164 4.120 0.001 0.000 0.276 95 V C 1.445 177.576 176.094 0.062 0.000 1.040 95 V CA 0.227 62.564 62.300 0.063 0.000 1.008 95 V CB 0.752 32.605 31.823 0.051 0.000 0.990 95 V HN 0.637 nan 8.190 nan 0.000 0.477 96 K N 3.325 123.773 120.400 0.079 0.000 2.287 96 K HA 0.283 4.603 4.320 0.001 0.000 0.199 96 K C -0.301 176.336 176.600 0.061 0.000 1.061 96 K CA 0.507 56.837 56.287 0.072 0.000 0.976 96 K CB 0.845 33.400 32.500 0.091 0.000 0.898 96 K HN 0.486 nan 8.250 nan 0.000 0.492 97 V N 1.633 121.590 119.914 0.072 0.000 2.524 97 V HA 0.380 4.501 4.120 0.001 0.000 0.297 97 V C -0.486 175.639 176.094 0.052 0.000 1.035 97 V CA -1.235 61.098 62.300 0.055 0.000 0.867 97 V CB 1.347 33.206 31.823 0.059 0.000 1.004 97 V HN 0.226 nan 8.190 nan 0.000 0.426 98 A N 4.125 126.960 122.820 0.025 0.000 2.386 98 A HA 0.607 4.928 4.320 0.001 0.000 0.246 98 A C 0.324 177.896 177.584 -0.019 0.000 1.089 98 A CA -0.211 51.833 52.037 0.013 0.000 0.790 98 A CB 0.402 19.404 19.000 0.004 0.000 1.042 98 A HN 0.809 nan 8.150 nan 0.000 0.497 99 V N 1.316 121.213 119.914 -0.027 0.000 2.694 99 V HA 0.357 4.478 4.120 0.001 0.000 0.306 99 V C 0.952 176.993 176.094 -0.088 0.000 1.054 99 V CA 1.287 63.540 62.300 -0.079 0.000 1.161 99 V CB 0.318 32.112 31.823 -0.048 0.000 0.916 99 V HN 1.205 nan 8.190 nan 0.000 0.490 100 T N 2.362 116.834 114.554 -0.137 0.000 2.956 100 T HA 0.708 5.058 4.350 0.001 0.000 0.312 100 T C -0.400 174.246 174.700 -0.090 0.000 1.151 100 T CA -0.243 61.799 62.100 -0.096 0.000 1.024 100 T CB 1.575 70.394 68.868 -0.082 0.000 1.140 100 T HN 1.207 nan 8.240 nan 0.000 0.473 101 A N 1.233 124.023 122.820 -0.050 0.000 2.580 101 A HA 0.507 4.827 4.320 0.001 0.000 0.244 101 A C 1.707 179.296 177.584 0.008 0.000 1.045 101 A CA 0.840 52.862 52.037 -0.024 0.000 0.761 101 A CB -1.342 17.645 19.000 -0.022 0.000 0.962 101 A HN 2.590 nan 8.150 nan 0.000 0.512 102 G N 2.064 110.910 108.800 0.076 0.000 2.213 102 G HA2 -0.221 3.740 3.960 0.001 0.000 0.236 102 G HA3 -0.221 3.740 3.960 0.001 0.000 0.236 102 G C 0.061 175.044 174.900 0.138 0.000 0.991 102 G CA 0.270 45.451 45.100 0.135 0.000 0.629 102 G HN 0.860 nan 8.290 nan 0.000 0.517 103 N N 0.777 119.490 118.700 0.020 0.000 2.546 103 N HA 0.641 5.382 4.740 0.001 0.000 0.238 103 N C -0.606 174.803 175.510 -0.168 0.000 0.984 103 N CA -0.146 52.784 53.050 -0.200 0.000 0.935 103 N CB 0.626 38.724 38.487 -0.648 0.000 1.122 103 N HN 0.754 nan 8.380 nan 0.000 0.510 104 Y N -0.011 120.409 120.300 0.200 0.000 2.677 104 Y HA 0.626 5.176 4.550 0.000 0.000 0.334 104 Y C -1.811 174.439 175.900 0.583 0.000 1.196 104 Y CA -1.621 56.661 58.100 0.304 0.000 1.059 104 Y CB 0.694 39.184 38.460 0.051 0.000 1.315 104 Y HN 0.287 nan 8.280 nan 0.000 0.455 105 Y N -0.535 120.046 120.300 0.468 0.000 2.512 105 Y HA 0.810 5.360 4.550 0.001 0.000 0.348 105 Y C -0.338 175.825 175.900 0.440 0.000 0.990 105 Y CA -0.955 57.335 58.100 0.317 0.000 1.033 105 Y CB 1.449 40.039 38.460 0.216 0.000 1.259 105 Y HN 0.894 nan 8.280 nan 0.000 0.461 106 T N -0.236 114.630 114.554 0.519 0.000 2.874 106 T HA 0.642 4.992 4.350 0.001 0.000 0.281 106 T C -1.274 173.767 174.700 0.568 0.000 0.994 106 T CA -0.381 61.986 62.100 0.445 0.000 1.015 106 T CB 1.348 70.439 68.868 0.372 0.000 1.028 106 T HN 0.721 nan 8.240 nan 0.000 0.523 107 F N 0.684 120.827 119.950 0.322 0.000 2.689 107 F HA 0.457 4.985 4.527 0.001 0.000 0.332 107 F C -0.998 174.940 175.800 0.230 0.000 1.209 107 F CA -0.355 57.841 58.000 0.326 0.000 1.028 107 F CB 1.816 41.086 39.000 0.451 0.000 1.291 107 F HN 0.799 nan 8.300 nan 0.000 0.500 108 T N 5.508 119.936 114.554 -0.209 0.000 2.812 108 T HA 0.456 4.807 4.350 0.001 0.000 0.282 108 T C -0.922 173.516 174.700 -0.437 0.000 0.990 108 T CA -0.596 61.374 62.100 -0.216 0.000 0.960 108 T CB 1.717 70.514 68.868 -0.118 0.000 0.948 108 T HN 0.267 nan 8.240 nan 0.000 0.438 109 V N 5.498 125.114 119.914 -0.496 0.000 2.339 109 V HA 0.162 4.282 4.120 0.001 0.000 0.261 109 V C 1.158 177.007 176.094 -0.408 0.000 1.058 109 V CA -0.115 61.819 62.300 -0.610 0.000 0.897 109 V CB 0.194 31.393 31.823 -1.040 0.000 1.052 109 V HN 0.963 nan 8.190 nan 0.000 0.480 110 M N 3.781 123.258 119.600 -0.206 0.000 2.349 110 M HA 0.127 4.607 4.480 0.001 0.000 0.266 110 M C 0.235 176.564 176.300 0.048 0.000 1.076 110 M CA 1.485 56.752 55.300 -0.055 0.000 1.126 110 M CB 0.222 32.844 32.600 0.035 0.000 1.392 110 M HN 0.641 nan 8.290 nan 0.000 0.440 111 Y N -0.528 119.718 120.300 -0.090 0.000 2.521 111 Y HA 0.604 5.154 4.550 0.001 0.000 0.332 111 Y C -1.968 173.933 175.900 0.002 0.000 1.121 111 Y CA -1.371 56.716 58.100 -0.021 0.000 1.037 111 Y CB 1.245 39.693 38.460 -0.020 0.000 1.330 111 Y HN -0.088 nan 8.280 nan 0.000 0.452 112 A N 4.243 126.496 122.820 -0.944 0.000 2.589 112 A HA 0.690 5.010 4.320 0.001 0.000 0.296 112 A C -1.846 175.388 177.584 -0.584 0.000 1.062 112 A CA -0.173 51.560 52.037 -0.507 0.000 0.686 112 A CB 1.451 20.474 19.000 0.039 0.000 1.282 112 A HN 0.858 nan 8.150 nan 0.000 0.404 113 D N -0.589 119.718 120.400 -0.155 0.000 2.837 113 D HA 0.371 5.012 4.640 0.001 0.000 0.294 113 D C -0.140 176.274 176.300 0.190 0.000 1.158 113 D CA -0.247 53.766 54.000 0.022 0.000 1.073 113 D CB 0.125 40.982 40.800 0.096 0.000 1.419 113 D HN 0.186 nan 8.370 nan 0.000 0.584 114 D N -0.736 119.747 120.400 0.138 0.000 2.219 114 D HA -0.046 4.594 4.640 0.001 0.000 0.205 114 D C 0.945 177.305 176.300 0.100 0.000 0.970 114 D CA 1.093 55.154 54.000 0.102 0.000 0.851 114 D CB 0.177 41.002 40.800 0.042 0.000 0.943 114 D HN 0.219 nan 8.370 nan 0.000 0.488 115 S N -0.749 115.062 115.700 0.185 0.000 2.524 115 S HA 0.069 4.539 4.470 0.001 0.000 0.222 115 S C 0.682 175.523 174.600 0.402 0.000 1.040 115 S CA -0.340 57.964 58.200 0.174 0.000 0.915 115 S CB 0.900 64.173 63.200 0.122 0.000 0.831 115 S HN 0.263 nan 8.310 nan 0.000 0.492 116 S N 0.388 116.401 115.700 0.521 0.000 2.588 116 S HA 0.929 5.400 4.470 0.001 0.000 0.275 116 S C -0.909 173.872 174.600 0.302 0.000 1.130 116 S CA -0.613 57.871 58.200 0.473 0.000 0.855 116 S CB 2.099 65.488 63.200 0.316 0.000 1.116 116 S HN 0.386 nan 8.310 nan 0.000 0.472 117 A N 0.356 123.231 122.820 0.091 0.000 2.610 117 A HA 0.813 5.133 4.320 0.001 0.000 0.291 117 A C -2.021 175.590 177.584 0.044 0.000 1.086 117 A CA -0.718 51.293 52.037 -0.044 0.000 0.677 117 A CB 1.499 20.201 19.000 -0.497 0.000 1.278 117 A HN 1.514 nan 8.150 nan 0.000 0.414 118 L N 1.672 122.940 121.223 0.075 0.000 2.376 118 L HA 0.862 5.202 4.340 0.001 0.000 0.275 118 L C -0.989 175.874 176.870 -0.011 0.000 0.987 118 L CA -0.460 54.427 54.840 0.078 0.000 0.828 118 L CB 1.333 43.463 42.059 0.118 0.000 1.249 118 L HN 0.873 nan 8.230 nan 0.000 0.409 119 I N 1.371 121.925 120.570 -0.026 0.000 2.892 119 I HA 0.617 4.788 4.170 0.001 0.000 0.306 119 I C -1.093 174.994 176.117 -0.051 0.000 1.078 119 I CA -0.308 60.864 61.300 -0.213 0.000 1.032 119 I CB 1.898 39.565 38.000 -0.555 0.000 1.229 119 I HN 0.694 nan 8.210 nan 0.000 0.435 120 H N 2.078 120.972 119.070 -0.293 0.000 2.524 120 H HA 0.674 5.231 4.556 0.001 0.000 0.353 120 H C -1.613 173.520 175.328 -0.325 0.000 1.136 120 H CA -0.364 55.483 56.048 -0.335 0.000 1.193 120 H CB 1.983 31.560 29.762 -0.307 0.000 1.558 120 H HN 0.880 nan 8.280 nan 0.000 0.515 121 T N 3.820 117.911 114.554 -0.771 0.000 2.952 121 T HA 0.311 4.662 4.350 0.001 0.000 0.305 121 T C -1.394 172.993 174.700 -0.522 0.000 1.064 121 T CA -0.500 61.376 62.100 -0.373 0.000 1.008 121 T CB 0.331 69.169 68.868 -0.050 0.000 1.078 121 T HN 0.679 nan 8.240 nan 0.000 0.459 122 c N 7.125 125.629 118.600 -0.160 0.000 2.293 122 c HA 0.777 5.347 4.570 0.001 0.000 0.323 122 c C -0.283 173.777 174.090 -0.050 0.000 1.240 122 c CA -0.893 55.358 56.329 -0.130 0.000 1.497 122 c CB -1.144 41.384 42.510 0.030 0.000 2.171 122 c HN 0.911 nan 8.230 nan 0.000 0.465 123 L N 7.413 128.534 121.223 -0.170 0.000 2.326 123 L HA 0.551 4.892 4.340 0.001 0.000 0.278 123 L C -0.254 176.416 176.870 -0.333 0.000 1.092 123 L CA 0.636 55.404 54.840 -0.119 0.000 0.810 123 L CB 0.422 42.393 42.059 -0.147 0.000 1.153 123 L HN 0.659 nan 8.230 nan 0.000 0.439 124 H N 5.411 124.371 119.070 -0.184 0.000 2.589 124 H HA 0.382 4.938 4.556 0.000 0.000 0.335 124 H C -0.950 174.360 175.328 -0.031 0.000 1.019 124 H CA -0.730 55.181 56.048 -0.230 0.000 1.213 124 H CB 1.710 31.096 29.762 -0.627 0.000 1.472 124 H HN 0.497 nan 8.280 nan 0.000 0.508 125 K N 2.753 123.214 120.400 0.102 0.000 2.716 125 K HA 0.328 4.649 4.320 0.001 0.000 0.249 125 K C 0.457 177.100 176.600 0.071 0.000 1.004 125 K CA 0.103 56.477 56.287 0.144 0.000 0.968 125 K CB 1.084 33.672 32.500 0.148 0.000 1.214 125 K HN 0.943 nan 8.250 nan 0.000 0.476 126 G N 3.725 112.566 108.800 0.068 0.000 2.611 126 G HA2 -0.412 3.549 3.960 0.001 0.000 0.301 126 G HA3 -0.412 3.549 3.960 0.001 0.000 0.301 126 G C 0.094 175.017 174.900 0.039 0.000 1.233 126 G CA 0.686 45.811 45.100 0.042 0.000 0.993 126 G HN 0.807 nan 8.290 nan 0.000 0.553 127 N N 0.951 119.663 118.700 0.021 0.000 2.279 127 N HA 0.231 4.972 4.740 0.001 0.000 0.226 127 N C 0.352 175.863 175.510 0.002 0.000 1.126 127 N CA 0.395 53.455 53.050 0.016 0.000 0.846 127 N CB 0.286 38.780 38.487 0.011 0.000 1.050 127 N HN 0.770 nan 8.380 nan 0.000 0.502 128 K N 0.067 120.463 120.400 -0.005 0.000 2.258 128 K HA 0.116 4.436 4.320 0.001 0.000 0.264 128 K C -0.783 175.797 176.600 -0.034 0.000 1.007 128 K CA -0.317 55.955 56.287 -0.026 0.000 0.941 128 K CB 0.515 32.990 32.500 -0.042 0.000 0.966 128 K HN 0.057 nan 8.250 nan 0.000 0.480 129 D N 2.645 123.018 120.400 -0.045 0.000 2.441 129 D HA 0.295 4.936 4.640 0.001 0.000 0.231 129 D C -1.229 175.023 176.300 -0.079 0.000 1.073 129 D CA -0.315 53.653 54.000 -0.053 0.000 0.850 129 D CB 0.314 41.093 40.800 -0.036 0.000 1.062 129 D HN 0.272 nan 8.370 nan 0.000 0.524 130 L N 2.197 123.350 121.223 -0.117 0.000 2.301 130 L HA 0.889 5.229 4.340 0.001 0.000 0.264 130 L C 0.897 177.672 176.870 -0.158 0.000 1.016 130 L CA -1.091 53.662 54.840 -0.145 0.000 0.821 130 L CB 2.267 44.215 42.059 -0.184 0.000 1.346 130 L HN 0.407 nan 8.230 nan 0.000 0.429 131 G N -1.105 107.604 108.800 -0.152 0.000 3.042 131 G HA2 0.371 4.332 3.960 0.001 0.000 0.278 131 G HA3 0.371 4.332 3.960 0.001 0.000 0.278 131 G C -1.347 173.448 174.900 -0.176 0.000 1.371 131 G CA -0.579 44.441 45.100 -0.132 0.000 1.009 131 G HN 0.526 nan 8.290 nan 0.000 0.523 132 D N -0.063 120.250 120.400 -0.145 0.000 2.425 132 D HA 0.199 4.839 4.640 0.001 0.000 0.247 132 D C -0.757 175.337 176.300 -0.343 0.000 1.147 132 D CA 0.544 54.391 54.000 -0.255 0.000 0.879 132 D CB 2.183 42.935 40.800 -0.080 0.000 1.179 132 D HN 0.054 nan 8.370 nan 0.000 0.456 133 L N 3.747 124.640 121.223 -0.551 0.000 2.376 133 L HA 0.303 4.644 4.340 0.001 0.000 0.275 133 L C -1.640 174.945 176.870 -0.475 0.000 0.987 133 L CA -0.642 53.971 54.840 -0.378 0.000 0.828 133 L CB 1.223 43.115 42.059 -0.278 0.000 1.249 133 L HN 0.205 nan 8.230 nan 0.000 0.409 134 Y N 3.585 123.829 120.300 -0.094 0.000 2.361 134 Y HA 0.802 5.352 4.550 0.000 0.000 0.332 134 Y C 0.332 176.312 175.900 0.133 0.000 1.101 134 Y CA -0.382 57.739 58.100 0.035 0.000 1.137 134 Y CB 2.020 40.553 38.460 0.123 0.000 1.207 134 Y HN 0.720 nan 8.280 nan 0.000 0.463 135 A N 2.127 125.156 122.820 0.347 0.000 2.398 135 A HA 0.713 5.034 4.320 0.001 0.000 0.301 135 A C -1.614 176.161 177.584 0.319 0.000 1.041 135 A CA -0.719 51.521 52.037 0.338 0.000 0.711 135 A CB 0.942 20.054 19.000 0.187 0.000 1.240 135 A HN 0.501 nan 8.150 nan 0.000 0.420 136 V N 3.741 123.869 119.914 0.355 0.000 2.432 136 V HA 0.373 4.494 4.120 0.001 0.000 0.275 136 V C -0.025 176.200 176.094 0.219 0.000 1.043 136 V CA -0.022 62.417 62.300 0.231 0.000 0.925 136 V CB 0.791 32.743 31.823 0.215 0.000 0.985 136 V HN 0.728 nan 8.190 nan 0.000 0.466 137 L N 4.822 126.141 121.223 0.159 0.000 2.334 137 L HA 0.685 5.025 4.340 0.001 0.000 0.272 137 L C -0.023 177.058 176.870 0.352 0.000 1.020 137 L CA -0.523 54.449 54.840 0.219 0.000 0.812 137 L CB 1.685 43.751 42.059 0.013 0.000 1.264 137 L HN 0.582 nan 8.230 nan 0.000 0.439 138 N N 0.281 119.277 118.700 0.493 0.000 2.331 138 N HA 0.279 5.019 4.740 0.001 0.000 0.280 138 N C 0.067 175.847 175.510 0.450 0.000 1.155 138 N CA -0.622 52.715 53.050 0.478 0.000 0.822 138 N CB 2.489 41.151 38.487 0.290 0.000 1.619 138 N HN 0.504 nan 8.380 nan 0.000 0.476 139 R N 0.497 121.115 120.500 0.197 0.000 2.189 139 R HA 0.028 4.368 4.340 0.001 0.000 0.223 139 R C 0.249 176.661 176.300 0.186 0.000 1.092 139 R CA 0.619 56.694 56.100 -0.042 0.000 0.989 139 R CB -0.714 29.443 30.300 -0.239 0.000 0.876 139 R HN 0.488 nan 8.270 nan 0.000 0.457 140 N N 1.429 120.236 118.700 0.179 0.000 2.424 140 N HA 0.014 4.755 4.740 0.001 0.000 0.271 140 N C 0.739 176.241 175.510 -0.015 0.000 0.985 140 N CA -0.069 53.026 53.050 0.076 0.000 0.921 140 N CB 1.548 40.056 38.487 0.035 0.000 1.149 140 N HN 0.069 nan 8.380 nan 0.000 0.492 141 K N 2.058 122.213 120.400 -0.409 0.000 2.281 141 K HA -0.075 4.246 4.320 0.001 0.000 0.203 141 K C -0.181 176.341 176.600 -0.129 0.000 1.046 141 K CA 1.275 57.235 56.287 -0.545 0.000 0.938 141 K CB 0.291 32.212 32.500 -0.966 0.000 0.737 141 K HN 0.357 nan 8.250 nan 0.000 0.458 142 D N 0.854 121.210 120.400 -0.073 0.000 2.369 142 D HA 0.129 4.770 4.640 0.001 0.000 0.211 142 D C -0.218 176.099 176.300 0.028 0.000 1.077 142 D CA 0.081 54.077 54.000 -0.007 0.000 0.842 142 D CB 0.699 41.489 40.800 -0.016 0.000 0.947 142 D HN 0.344 nan 8.370 nan 0.000 0.509 143 A N 1.171 124.018 122.820 0.044 0.000 2.451 143 A HA 0.516 4.837 4.320 0.001 0.000 0.266 143 A C 0.629 178.259 177.584 0.076 0.000 1.119 143 A CA -0.325 51.748 52.037 0.059 0.000 0.786 143 A CB 0.303 19.348 19.000 0.074 0.000 1.061 143 A HN 0.147 nan 8.150 nan 0.000 0.503 144 A N 2.693 125.549 122.820 0.061 0.000 2.462 144 A HA 0.520 4.841 4.320 0.001 0.000 0.243 144 A C 0.983 178.589 177.584 0.038 0.000 1.076 144 A CA 0.225 52.302 52.037 0.066 0.000 0.773 144 A CB -0.182 18.847 19.000 0.049 0.000 1.010 144 A HN 2.199 nan 8.150 nan 0.000 0.493 145 A N 2.499 125.336 122.820 0.027 0.000 2.545 145 A HA 0.476 4.797 4.320 0.001 0.000 0.253 145 A C 0.999 178.480 177.584 -0.170 0.000 1.074 145 A CA 0.494 52.464 52.037 -0.111 0.000 0.760 145 A CB -0.602 18.196 19.000 -0.338 0.000 1.005 145 A HN 1.614 nan 8.150 nan 0.000 0.506 146 G N 0.817 109.540 108.800 -0.128 0.000 2.543 146 G HA2 0.368 4.328 3.960 0.001 0.000 0.290 146 G HA3 0.368 4.328 3.960 0.001 0.000 0.290 146 G C 0.368 175.161 174.900 -0.178 0.000 1.310 146 G CA -0.182 44.850 45.100 -0.113 0.000 1.025 146 G HN 0.670 nan 8.290 nan 0.000 0.502 147 D N -0.441 119.878 120.400 -0.135 0.000 2.178 147 D HA -0.085 4.556 4.640 0.001 0.000 0.202 147 D C 2.244 178.426 176.300 -0.197 0.000 0.974 147 D CA 0.904 54.809 54.000 -0.158 0.000 0.841 147 D CB 0.248 40.986 40.800 -0.102 0.000 0.953 147 D HN 0.390 nan 8.370 nan 0.000 0.478 148 K N 0.610 120.909 120.400 -0.168 0.000 2.026 148 K HA -0.077 4.243 4.320 0.001 0.000 0.208 148 K C 2.185 178.478 176.600 -0.512 0.000 1.048 148 K CA 0.554 56.687 56.287 -0.257 0.000 0.929 148 K CB -0.278 32.176 32.500 -0.078 0.000 0.713 148 K HN -0.042 nan 8.250 nan 0.000 0.439 149 V N 1.948 121.630 119.914 -0.386 0.000 2.548 149 V HA -0.182 3.939 4.120 0.001 0.000 0.249 149 V C 1.806 177.633 176.094 -0.446 0.000 1.055 149 V CA 1.609 63.655 62.300 -0.423 0.000 1.065 149 V CB -0.193 31.539 31.823 -0.152 0.000 0.681 149 V HN 0.254 nan 8.190 nan 0.000 0.462 150 K N -0.276 119.839 120.400 -0.474 0.000 2.097 150 K HA -0.099 4.222 4.320 0.001 0.000 0.205 150 K C 2.305 178.689 176.600 -0.359 0.000 1.050 150 K CA 1.590 57.547 56.287 -0.550 0.000 0.938 150 K CB -0.259 31.889 32.500 -0.587 0.000 0.718 150 K HN 0.432 nan 8.250 nan 0.000 0.442 151 S N 1.009 116.522 115.700 -0.313 0.000 2.383 151 S HA -0.118 4.353 4.470 0.001 0.000 0.227 151 S C 2.088 176.542 174.600 -0.243 0.000 1.026 151 S CA 1.147 59.204 58.200 -0.239 0.000 0.981 151 S CB -0.124 62.951 63.200 -0.209 0.000 0.818 151 S HN 0.415 nan 8.310 nan 0.000 0.472 152 A N 1.049 123.661 122.820 -0.347 0.000 1.969 152 A HA -0.015 4.306 4.320 0.001 0.000 0.218 152 A C 2.287 179.764 177.584 -0.178 0.000 1.169 152 A CA 1.208 53.074 52.037 -0.285 0.000 0.635 152 A CB -0.755 17.980 19.000 -0.441 0.000 0.810 152 A HN 0.342 nan 8.150 nan 0.000 0.445 153 V N -0.474 119.312 119.914 -0.213 0.000 2.295 153 V HA -0.223 3.898 4.120 0.001 0.000 0.246 153 V C 2.818 178.848 176.094 -0.107 0.000 1.049 153 V CA 2.320 64.521 62.300 -0.164 0.000 1.024 153 V CB -0.800 30.872 31.823 -0.252 0.000 0.648 153 V HN 0.666 nan 8.190 nan 0.000 0.447 154 S N 0.009 115.641 115.700 -0.114 0.000 2.359 154 S HA -0.203 4.267 4.470 0.001 0.000 0.224 154 S C 2.089 176.651 174.600 -0.064 0.000 1.035 154 S CA 1.661 59.817 58.200 -0.074 0.000 1.018 154 S CB -0.383 62.770 63.200 -0.078 0.000 0.876 154 S HN 0.623 nan 8.310 nan 0.000 0.448 155 A N 0.604 123.378 122.820 -0.077 0.000 2.070 155 A HA 0.314 4.635 4.320 0.001 0.000 0.220 155 A C 2.082 179.642 177.584 -0.040 0.000 1.159 155 A CA 1.479 53.484 52.037 -0.054 0.000 0.656 155 A CB -0.826 18.140 19.000 -0.056 0.000 0.800 155 A HN 0.743 nan 8.150 nan 0.000 0.453 156 A N -1.494 121.295 122.820 -0.051 0.000 2.278 156 A HA 0.370 4.690 4.320 0.001 0.000 0.212 156 A C 1.034 178.585 177.584 -0.055 0.000 1.213 156 A CA 1.002 53.010 52.037 -0.048 0.000 0.840 156 A CB -0.853 18.104 19.000 -0.071 0.000 0.866 156 A HN 0.821 nan 8.150 nan 0.000 0.489 157 T N -0.589 113.938 114.554 -0.044 0.000 4.039 157 T HA -0.158 4.193 4.350 0.001 0.000 0.352 157 T C -0.054 174.624 174.700 -0.038 0.000 0.756 157 T CA 1.224 63.304 62.100 -0.032 0.000 1.923 157 T CB -2.215 66.641 68.868 -0.020 0.000 1.848 157 T HN 0.440 nan 8.240 nan 0.000 0.835 158 L N -0.435 120.764 121.223 -0.041 0.000 2.303 158 L HA 0.792 5.132 4.340 0.001 0.000 0.266 158 L C 0.272 177.174 176.870 0.055 0.000 1.011 158 L CA -1.145 53.692 54.840 -0.005 0.000 0.818 158 L CB 1.670 43.721 42.059 -0.013 0.000 1.326 158 L HN -0.060 nan 8.230 nan 0.000 0.435 159 E N -0.005 120.261 120.200 0.109 0.000 2.113 159 E HA 0.170 4.521 4.350 0.001 0.000 0.273 159 E C 0.090 176.821 176.600 0.218 0.000 0.924 159 E CA -0.365 56.104 56.400 0.115 0.000 0.764 159 E CB 0.946 30.684 29.700 0.064 0.000 1.104 159 E HN 0.355 nan 8.360 nan 0.000 0.406 160 F N 3.241 123.180 119.950 -0.019 0.000 2.202 160 F HA -0.213 4.315 4.527 0.001 0.000 0.301 160 F C 2.003 177.834 175.800 0.052 0.000 1.082 160 F CA 1.949 59.880 58.000 -0.116 0.000 1.313 160 F CB -0.122 38.724 39.000 -0.256 0.000 1.024 160 F HN 0.552 nan 8.300 nan 0.000 0.495 161 S N -0.543 115.160 115.700 0.006 0.000 2.440 161 S HA -0.197 4.274 4.470 0.001 0.000 0.238 161 S C 1.845 176.391 174.600 -0.089 0.000 1.010 161 S CA 1.005 59.166 58.200 -0.064 0.000 0.972 161 S CB -0.499 62.702 63.200 0.001 0.000 0.774 161 S HN 0.351 nan 8.310 nan 0.000 0.501 162 K N 0.231 120.619 120.400 -0.020 0.000 2.361 162 K HA 0.266 4.586 4.320 0.001 0.000 0.196 162 K C -0.193 176.332 176.600 -0.125 0.000 1.039 162 K CA -0.110 56.144 56.287 -0.055 0.000 1.001 162 K CB -0.310 32.168 32.500 -0.037 0.000 0.795 162 K HN 0.415 nan 8.250 nan 0.000 0.495 163 F N 1.353 121.076 119.950 -0.378 0.000 2.518 163 F HA 0.119 4.647 4.527 0.001 0.000 0.359 163 F C 1.095 176.603 175.800 -0.487 0.000 1.118 163 F CA -0.371 57.365 58.000 -0.439 0.000 1.287 163 F CB 0.223 38.884 39.000 -0.565 0.000 1.132 163 F HN -0.200 nan 8.300 nan 0.000 0.587 164 I N 2.391 122.684 120.570 -0.462 0.000 2.331 164 I HA 0.140 4.311 4.170 0.001 0.000 0.292 164 I C 0.253 176.120 176.117 -0.417 0.000 0.998 164 I CA -0.409 60.579 61.300 -0.521 0.000 1.267 164 I CB 1.361 38.891 38.000 -0.783 0.000 1.386 164 I HN 0.480 nan 8.210 nan 0.000 0.476 165 S N 3.104 118.706 115.700 -0.164 0.000 2.584 165 S HA 0.176 4.647 4.470 0.001 0.000 0.273 165 S C 1.098 175.760 174.600 0.103 0.000 1.311 165 S CA -0.402 57.798 58.200 0.000 0.000 1.034 165 S CB 0.870 64.084 63.200 0.023 0.000 0.939 165 S HN 0.772 nan 8.310 nan 0.000 0.513 166 T N 1.204 115.881 114.554 0.205 0.000 3.086 166 T HA 0.135 4.485 4.350 0.001 0.000 0.250 166 T C 1.354 176.157 174.700 0.173 0.000 1.074 166 T CA 0.131 62.381 62.100 0.249 0.000 0.988 166 T CB -0.180 68.884 68.868 0.326 0.000 0.988 166 T HN 0.781 nan 8.240 nan 0.000 0.530 167 K N 1.459 121.940 120.400 0.135 0.000 2.365 167 K HA -0.020 4.301 4.320 0.001 0.000 0.199 167 K C 1.030 177.675 176.600 0.075 0.000 1.045 167 K CA 1.148 57.498 56.287 0.105 0.000 0.962 167 K CB -0.140 32.413 32.500 0.089 0.000 0.759 167 K HN 0.328 nan 8.250 nan 0.000 0.469 168 E N 0.868 121.109 120.200 0.068 0.000 2.463 168 E HA 0.055 4.405 4.350 0.001 0.000 0.193 168 E C 0.086 176.713 176.600 0.045 0.000 1.041 168 E CA 0.177 56.605 56.400 0.048 0.000 0.879 168 E CB 0.258 29.982 29.700 0.039 0.000 0.997 168 E HN 0.487 nan 8.360 nan 0.000 0.478 169 N N 1.004 119.739 118.700 0.057 0.000 2.270 169 N HA 0.041 4.781 4.740 0.001 0.000 0.198 169 N C -0.239 175.291 175.510 0.033 0.000 1.117 169 N CA -0.206 52.871 53.050 0.046 0.000 0.845 169 N CB 0.184 38.706 38.487 0.058 0.000 0.980 169 N HN -0.039 nan 8.380 nan 0.000 0.486 170 N N 0.362 119.075 118.700 0.022 0.000 2.725 170 N HA -0.163 4.577 4.740 0.001 0.000 0.249 170 N C -1.092 174.390 175.510 -0.047 0.000 1.103 170 N CA 0.329 53.377 53.050 -0.003 0.000 0.707 170 N CB -1.860 36.628 38.487 0.001 0.000 1.043 170 N HN 0.318 nan 8.380 nan 0.000 0.553 171 c N 0.584 119.145 118.600 -0.066 0.000 2.633 171 c HA 0.509 5.080 4.570 0.001 0.000 0.415 171 c C 1.313 175.140 174.090 -0.439 0.000 1.393 171 c CA -0.330 55.844 56.329 -0.259 0.000 1.700 171 c CB -0.878 41.480 42.510 -0.253 0.000 2.541 171 c HN 0.515 nan 8.230 nan 0.000 0.603 172 A N 3.803 126.297 122.820 -0.544 0.000 2.355 172 A HA 0.817 5.138 4.320 0.001 0.000 0.317 172 A C -1.202 176.042 177.584 -0.565 0.000 1.094 172 A CA -0.408 51.367 52.037 -0.437 0.000 0.764 172 A CB 0.630 19.487 19.000 -0.238 0.000 1.230 172 A HN 0.801 nan 8.150 nan 0.000 0.448 173 Y N 0.300 120.545 120.300 -0.092 0.000 2.485 173 Y HA 0.445 4.996 4.550 0.001 0.000 0.345 173 Y C -0.013 175.792 175.900 -0.157 0.000 0.998 173 Y CA -0.881 57.120 58.100 -0.166 0.000 1.059 173 Y CB 1.832 40.325 38.460 0.055 0.000 1.234 173 Y HN 0.632 nan 8.280 nan 0.000 0.461 174 D N 1.514 121.858 120.400 -0.093 0.000 2.500 174 D HA 0.158 4.798 4.640 0.001 0.000 0.219 174 D C 0.114 176.414 176.300 -0.000 0.000 1.137 174 D CA 0.104 54.080 54.000 -0.039 0.000 0.946 174 D CB -0.162 40.611 40.800 -0.045 0.000 1.022 174 D HN 0.690 nan 8.370 nan 0.000 0.518 175 N N 1.582 120.302 118.700 0.034 0.000 2.205 175 N HA -0.148 4.592 4.740 0.001 0.000 0.186 175 N C 0.939 176.439 175.510 -0.016 0.000 1.015 175 N CA 0.841 53.896 53.050 0.010 0.000 0.862 175 N CB 0.305 38.808 38.487 0.026 0.000 0.986 175 N HN 0.410 nan 8.380 nan 0.000 0.429 176 D N 0.308 120.698 120.400 -0.017 0.000 2.117 176 D HA -0.063 4.577 4.640 0.001 0.000 0.198 176 D C 1.822 178.098 176.300 -0.040 0.000 0.982 176 D CA 0.948 54.930 54.000 -0.029 0.000 0.828 176 D CB -0.210 40.574 40.800 -0.028 0.000 0.967 176 D HN 0.145 nan 8.370 nan 0.000 0.464 177 S N 0.726 116.394 115.700 -0.053 0.000 2.368 177 S HA -0.066 4.405 4.470 0.001 0.000 0.225 177 S C 2.263 176.832 174.600 -0.052 0.000 1.030 177 S CA 0.433 58.573 58.200 -0.101 0.000 0.999 177 S CB -0.206 62.869 63.200 -0.209 0.000 0.844 177 S HN 0.217 nan 8.310 nan 0.000 0.459 178 L N 1.122 122.358 121.223 0.023 0.000 2.042 178 L HA -0.166 4.174 4.340 0.001 0.000 0.210 178 L C 2.470 179.350 176.870 0.016 0.000 1.076 178 L CA 1.338 56.216 54.840 0.064 0.000 0.749 178 L CB -0.414 41.674 42.059 0.048 0.000 0.893 178 L HN 0.258 nan 8.230 nan 0.000 0.432 179 K N -0.246 120.144 120.400 -0.017 0.000 2.057 179 K HA -0.146 4.174 4.320 0.001 0.000 0.207 179 K C 2.294 178.885 176.600 -0.014 0.000 1.049 179 K CA 1.766 58.038 56.287 -0.025 0.000 0.931 179 K CB -0.183 32.293 32.500 -0.040 0.000 0.714 179 K HN 0.385 nan 8.250 nan 0.000 0.440 180 S N 1.257 116.944 115.700 -0.022 0.000 2.428 180 S HA -0.049 4.422 4.470 0.001 0.000 0.230 180 S C 1.988 176.581 174.600 -0.011 0.000 1.014 180 S CA 0.634 58.821 58.200 -0.021 0.000 0.957 180 S CB -0.478 62.702 63.200 -0.034 0.000 0.784 180 S HN 0.171 nan 8.310 nan 0.000 0.499 181 L N 0.873 122.092 121.223 -0.006 0.000 2.191 181 L HA -0.013 4.328 4.340 0.001 0.000 0.212 181 L C 2.356 179.251 176.870 0.042 0.000 1.103 181 L CA 0.814 55.666 54.840 0.019 0.000 0.769 181 L CB -0.690 41.396 42.059 0.045 0.000 0.908 181 L HN 0.331 nan 8.230 nan 0.000 0.438 182 L N -0.262 120.984 121.223 0.038 0.000 2.189 182 L HA -0.219 4.121 4.340 0.001 0.000 0.214 182 L C 2.584 179.474 176.870 0.034 0.000 1.097 182 L CA 1.884 56.751 54.840 0.044 0.000 0.764 182 L CB -0.872 41.209 42.059 0.037 0.000 0.900 182 L HN 0.481 nan 8.230 nan 0.000 0.436 183 T N -4.290 110.277 114.554 0.021 0.000 3.100 183 T HA 0.063 4.414 4.350 0.001 0.000 0.253 183 T C 0.972 175.683 174.700 0.018 0.000 1.118 183 T CA -0.094 62.015 62.100 0.015 0.000 1.058 183 T CB 0.196 69.068 68.868 0.006 0.000 0.953 183 T HN -0.041 nan 8.240 nan 0.000 0.515 184 K N 0.000 120.416 120.400 0.027 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.304 56.287 0.029 0.000 0.838 184 K CB 0.000 32.517 32.500 0.028 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543