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 1g48_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDVG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.378 175.328 0.083 0.000 0.993 3 H CA 0.000 56.071 56.048 0.038 0.000 1.023 3 H CB 0.000 29.777 29.762 0.025 0.000 1.292 4 H N 2.337 121.584 119.070 0.295 0.000 2.948 4 H HA -0.056 4.467 4.556 -0.056 0.000 0.351 4 H C -0.190 175.180 175.328 0.070 0.000 1.079 4 H CA 0.706 56.825 56.048 0.118 0.000 1.407 4 H CB 0.292 30.029 29.762 -0.041 0.000 1.373 4 H HN 0.479 nan 8.280 nan 0.000 0.605 5 W N 4.108 125.293 121.300 -0.193 0.000 2.137 5 W HA 0.444 5.080 4.660 -0.041 0.000 0.344 5 W C -0.591 175.949 176.519 0.035 0.000 1.286 5 W CA -0.118 57.155 57.345 -0.120 0.000 1.240 5 W CB -0.098 29.055 29.460 -0.511 0.000 1.141 5 W HN 0.671 nan 8.180 nan 0.000 0.579 6 G N 1.136 110.095 108.800 0.266 0.000 2.677 6 G HA2 0.412 4.323 3.960 -0.082 0.000 0.283 6 G HA3 0.412 4.323 3.960 -0.082 0.000 0.283 6 G C -1.861 173.039 174.900 0.000 0.000 1.221 6 G CA -0.731 44.367 45.100 -0.004 0.000 0.851 6 G HN 0.469 nan 8.290 nan 0.000 0.504 7 Y N 0.555 120.883 120.300 0.045 0.000 2.707 7 Y HA 0.465 4.958 4.550 -0.095 0.000 0.249 7 Y C 1.417 177.271 175.900 -0.076 0.000 1.166 7 Y CA -0.169 57.950 58.100 0.032 0.000 1.184 7 Y CB 1.119 39.590 38.460 0.019 0.000 1.240 7 Y HN 0.662 nan 8.280 nan 0.000 0.547 8 G N -0.084 108.725 108.800 0.014 0.000 2.522 8 G HA2 0.192 4.102 3.960 -0.082 0.000 0.304 8 G HA3 0.192 4.102 3.960 -0.082 0.000 0.304 8 G C 0.769 175.654 174.900 -0.025 0.000 1.210 8 G CA -0.383 44.716 45.100 -0.002 0.000 0.960 8 G HN 0.062 nan 8.290 nan 0.000 0.497 9 K N -0.754 119.611 120.400 -0.057 0.000 2.089 9 K HA -0.169 4.102 4.320 -0.082 0.000 0.210 9 K C 1.806 178.201 176.600 -0.343 0.000 1.048 9 K CA 1.861 58.029 56.287 -0.198 0.000 0.926 9 K CB -0.203 32.122 32.500 -0.293 0.000 0.714 9 K HN 0.616 nan 8.250 nan 0.000 0.448 10 H N -1.454 117.560 119.070 -0.092 0.000 2.575 10 H HA 0.136 4.642 4.556 -0.084 0.000 0.267 10 H C 0.285 175.265 175.328 -0.580 0.000 0.966 10 H CA 0.932 56.799 56.048 -0.302 0.000 1.165 10 H CB 0.344 30.017 29.762 -0.148 0.000 1.433 10 H HN 0.404 nan 8.280 nan 0.000 0.544 11 N N -0.067 118.511 118.700 -0.203 0.000 2.167 11 N HA 0.054 4.745 4.740 -0.082 0.000 0.234 11 N C 0.818 176.453 175.510 0.209 0.000 1.312 11 N CA 0.017 53.048 53.050 -0.031 0.000 0.861 11 N CB -0.147 38.388 38.487 0.080 0.000 1.217 11 N HN 0.032 nan 8.380 nan 0.000 0.504 12 G N 1.490 110.351 108.800 0.102 0.000 2.631 12 G HA2 0.262 4.173 3.960 -0.082 0.000 0.271 12 G HA3 0.262 4.173 3.960 -0.082 0.000 0.271 12 G C -1.433 173.201 174.900 -0.444 0.000 1.302 12 G CA -0.966 44.136 45.100 0.002 0.000 1.002 12 G HN -0.069 nan 8.290 nan 0.000 0.519 13 P HA -0.194 nan 4.420 nan 0.000 0.218 13 P C 1.804 178.590 177.300 -0.856 0.000 1.154 13 P CA 1.829 63.854 63.100 -1.791 0.000 0.872 13 P CB 0.135 31.179 31.700 -1.093 0.000 0.790 14 E N -1.439 118.511 120.200 -0.416 0.000 2.409 14 E HA -0.209 4.092 4.350 -0.082 0.000 0.198 14 E C 1.287 177.816 176.600 -0.118 0.000 1.024 14 E CA 1.374 57.638 56.400 -0.228 0.000 0.861 14 E CB -1.190 28.368 29.700 -0.237 0.000 0.788 14 E HN 0.517 nan 8.360 nan 0.000 0.521 15 H N -1.605 117.426 119.070 -0.065 0.000 2.648 15 H HA 0.064 4.573 4.556 -0.080 0.000 0.265 15 H C 1.036 176.435 175.328 0.119 0.000 0.961 15 H CA 0.025 56.092 56.048 0.031 0.000 1.185 15 H CB 0.055 29.860 29.762 0.070 0.000 1.449 15 H HN 0.171 nan 8.280 nan 0.000 0.523 16 W N 1.991 123.364 121.300 0.122 0.000 2.350 16 W HA -0.163 4.449 4.660 -0.079 0.000 0.289 16 W C 2.405 178.987 176.519 0.104 0.000 1.215 16 W CA 1.416 58.828 57.345 0.110 0.000 1.236 16 W CB -1.268 28.205 29.460 0.022 0.000 1.130 16 W HN 0.572 nan 8.180 nan 0.000 0.541 17 H N -0.636 118.597 119.070 0.271 0.000 2.457 17 H HA -0.052 4.455 4.556 -0.081 0.000 0.297 17 H C 1.807 177.193 175.328 0.097 0.000 1.092 17 H CA 1.912 58.055 56.048 0.157 0.000 1.309 17 H CB -0.707 29.100 29.762 0.075 0.000 1.382 17 H HN 0.040 nan 8.280 nan 0.000 0.535 18 K N -0.015 120.079 120.400 -0.511 0.000 2.147 18 K HA -0.106 4.165 4.320 -0.082 0.000 0.205 18 K C 1.135 177.618 176.600 -0.196 0.000 1.049 18 K CA 1.514 57.600 56.287 -0.335 0.000 0.936 18 K CB 0.175 32.488 32.500 -0.311 0.000 0.722 18 K HN 0.492 nan 8.250 nan 0.000 0.446 19 D N -1.009 119.255 120.400 -0.227 0.000 2.380 19 D HA 0.047 4.638 4.640 -0.082 0.000 0.212 19 D C -0.374 175.422 176.300 -0.841 0.000 1.021 19 D CA 0.560 54.243 54.000 -0.527 0.000 0.884 19 D CB 0.561 40.963 40.800 -0.662 0.000 1.001 19 D HN 0.017 nan 8.370 nan 0.000 0.506 20 F N 0.458 120.388 119.950 -0.033 0.000 2.564 20 F HA 0.315 4.792 4.527 -0.083 0.000 0.368 20 F C -1.876 173.941 175.800 0.028 0.000 1.127 20 F CA -2.043 55.937 58.000 -0.034 0.000 1.170 20 F CB 1.836 40.776 39.000 -0.101 0.000 1.397 20 F HN -0.258 nan 8.300 nan 0.000 0.493 21 P HA -0.226 nan 4.420 nan 0.000 0.217 21 P C 1.993 179.367 177.300 0.123 0.000 1.148 21 P CA 1.148 64.314 63.100 0.110 0.000 0.828 21 P CB 0.309 32.042 31.700 0.055 0.000 0.783 22 I N -0.515 120.132 120.570 0.129 0.000 2.700 22 I HA -0.187 3.934 4.170 -0.082 0.000 0.261 22 I C 1.902 178.088 176.117 0.115 0.000 1.219 22 I CA 0.642 62.006 61.300 0.106 0.000 1.463 22 I CB -0.922 37.134 38.000 0.093 0.000 1.092 22 I HN -0.146 nan 8.210 nan 0.000 0.452 23 A N -0.219 122.699 122.820 0.162 0.000 2.032 23 A HA -0.220 4.051 4.320 -0.082 0.000 0.221 23 A C 2.065 179.712 177.584 0.104 0.000 1.165 23 A CA 1.545 53.682 52.037 0.167 0.000 0.645 23 A CB -0.495 18.661 19.000 0.259 0.000 0.807 23 A HN 0.484 nan 8.150 nan 0.000 0.453 24 K N 0.052 120.502 120.400 0.084 0.000 2.570 24 K HA 0.241 4.512 4.320 -0.082 0.000 0.210 24 K C 0.878 177.499 176.600 0.036 0.000 1.048 24 K CA 0.037 56.344 56.287 0.033 0.000 1.167 24 K CB 0.385 32.885 32.500 0.000 0.000 0.892 24 K HN 0.415 nan 8.250 nan 0.000 0.480 25 G N 0.706 109.539 108.800 0.054 0.000 2.611 25 G HA2 -0.072 3.839 3.960 -0.082 0.000 0.273 25 G HA3 -0.072 3.839 3.960 -0.082 0.000 0.273 25 G C 0.478 175.407 174.900 0.049 0.000 1.305 25 G CA -0.192 44.940 45.100 0.052 0.000 1.010 25 G HN 0.127 nan 8.290 nan 0.000 0.509 26 E N -0.867 119.364 120.200 0.052 0.000 2.230 26 E HA 0.006 4.307 4.350 -0.082 0.000 0.192 26 E C 1.641 178.287 176.600 0.076 0.000 0.987 26 E CA 0.536 56.969 56.400 0.054 0.000 0.841 26 E CB 0.129 29.858 29.700 0.049 0.000 0.783 26 E HN 0.527 nan 8.360 nan 0.000 0.481 27 R N 0.188 120.746 120.500 0.096 0.000 2.886 27 R HA 0.330 4.621 4.340 -0.082 0.000 0.306 27 R C -0.425 175.978 176.300 0.171 0.000 1.300 27 R CA -0.535 55.651 56.100 0.143 0.000 1.441 27 R CB 0.455 30.844 30.300 0.149 0.000 1.328 27 R HN -0.139 nan 8.270 nan 0.000 0.629 28 Q N 0.872 120.756 119.800 0.141 0.000 2.260 28 Q HA 0.412 4.703 4.340 -0.082 0.000 0.242 28 Q C -0.418 175.676 176.000 0.157 0.000 0.932 28 Q CA -0.190 55.695 55.803 0.138 0.000 0.891 28 Q CB 2.157 30.949 28.738 0.089 0.000 1.222 28 Q HN 0.361 nan 8.270 nan 0.000 0.453 29 S N 1.815 117.601 115.700 0.144 0.000 2.599 29 S HA 0.667 5.088 4.470 -0.082 0.000 0.294 29 S C -2.388 172.182 174.600 -0.050 0.000 1.094 29 S CA -1.119 57.107 58.200 0.045 0.000 0.931 29 S CB 2.158 65.391 63.200 0.054 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.510 nan 4.420 nan 0.000 0.282 30 P C -0.982 176.125 177.300 -0.321 0.000 1.287 30 P CA -0.429 62.323 63.100 -0.580 0.000 0.792 30 P CB 0.640 31.817 31.700 -0.871 0.000 1.163 31 V N -4.177 115.538 119.914 -0.332 0.000 3.160 31 V HA 0.578 4.649 4.120 -0.082 0.000 0.310 31 V C -0.919 175.081 176.094 -0.157 0.000 1.181 31 V CA -1.082 61.074 62.300 -0.241 0.000 1.047 31 V CB 1.529 33.103 31.823 -0.415 0.000 1.068 31 V HN 0.446 nan 8.190 nan 0.000 0.441 32 D N 0.818 121.126 120.400 -0.154 0.000 2.225 32 D HA 0.459 5.050 4.640 -0.082 0.000 0.248 32 D C -0.366 175.818 176.300 -0.192 0.000 1.096 32 D CA -0.312 53.609 54.000 -0.130 0.000 0.863 32 D CB 1.085 41.817 40.800 -0.113 0.000 1.156 32 D HN 0.666 nan 8.370 nan 0.000 0.450 33 I N 3.531 123.961 120.570 -0.234 0.000 2.291 33 I HA 0.119 4.240 4.170 -0.082 0.000 0.292 33 I C 0.170 176.068 176.117 -0.365 0.000 1.064 33 I CA -0.469 60.592 61.300 -0.399 0.000 1.269 33 I CB 0.868 38.443 38.000 -0.709 0.000 1.418 33 I HN 0.369 nan 8.210 nan 0.000 0.485 34 D N 5.891 126.131 120.400 -0.267 0.000 2.365 34 D HA 0.028 4.619 4.640 -0.082 0.000 0.237 34 D C 1.450 177.631 176.300 -0.198 0.000 1.190 34 D CA -0.122 53.772 54.000 -0.176 0.000 0.867 34 D CB 1.331 42.077 40.800 -0.091 0.000 1.050 34 D HN 0.669 nan 8.370 nan 0.000 0.491 35 T N 1.373 115.783 114.554 -0.239 0.000 2.849 35 T HA -0.199 4.102 4.350 -0.082 0.000 0.270 35 T C 1.365 175.955 174.700 -0.183 0.000 1.066 35 T CA 1.036 63.021 62.100 -0.193 0.000 1.130 35 T CB -0.204 68.568 68.868 -0.160 0.000 0.864 35 T HN 0.477 nan 8.240 nan 0.000 0.481 36 H N 0.449 119.526 119.070 0.012 0.000 2.539 36 H HA 0.245 4.752 4.556 -0.082 0.000 0.267 36 H C 1.273 176.602 175.328 0.002 0.000 0.982 36 H CA 0.953 57.010 56.048 0.015 0.000 1.146 36 H CB 0.213 29.979 29.762 0.007 0.000 1.382 36 H HN 0.474 nan 8.280 nan 0.000 0.577 37 T N -0.755 113.836 114.554 0.061 0.000 2.975 37 T HA 0.280 4.581 4.350 -0.082 0.000 0.261 37 T C 1.026 175.733 174.700 0.013 0.000 0.984 37 T CA 0.001 62.120 62.100 0.032 0.000 0.911 37 T CB 0.556 69.429 68.868 0.008 0.000 1.127 37 T HN 0.291 nan 8.240 nan 0.000 0.514 38 A N 2.001 124.821 122.820 0.001 0.000 2.440 38 A HA 0.539 4.810 4.320 -0.082 0.000 0.251 38 A C 0.181 177.793 177.584 0.047 0.000 1.089 38 A CA -0.146 51.905 52.037 0.024 0.000 0.779 38 A CB 0.183 19.213 19.000 0.050 0.000 1.022 38 A HN 0.164 nan 8.150 nan 0.000 0.492 39 K N 2.206 122.636 120.400 0.049 0.000 2.248 39 K HA 0.280 4.551 4.320 -0.082 0.000 0.281 39 K C -0.821 175.802 176.600 0.039 0.000 1.054 39 K CA -0.345 55.968 56.287 0.044 0.000 0.903 39 K CB 0.138 32.654 32.500 0.027 0.000 1.077 39 K HN 0.555 nan 8.250 nan 0.000 0.474 40 Y N 3.751 123.996 120.300 -0.093 0.000 2.569 40 Y HA 0.161 4.662 4.550 -0.082 0.000 0.332 40 Y C -0.583 175.263 175.900 -0.090 0.000 1.120 40 Y CA -0.199 57.813 58.100 -0.146 0.000 1.416 40 Y CB 0.435 38.812 38.460 -0.137 0.000 1.210 40 Y HN 0.625 nan 8.280 nan 0.000 0.528 41 D N 9.490 129.579 120.400 -0.517 0.000 2.461 41 D HA 0.246 4.837 4.640 -0.082 0.000 0.240 41 D C -1.992 173.904 176.300 -0.673 0.000 1.094 41 D CA -2.331 51.383 54.000 -0.477 0.000 0.868 41 D CB 1.594 42.271 40.800 -0.204 0.000 1.062 41 D HN 0.400 nan 8.370 nan 0.000 0.530 42 P HA -0.112 nan 4.420 nan 0.000 0.228 42 P C 0.955 178.115 177.300 -0.233 0.000 1.151 42 P CA 0.540 63.313 63.100 -0.544 0.000 0.770 42 P CB 0.239 31.717 31.700 -0.370 0.000 0.786 43 S N -1.294 114.292 115.700 -0.190 0.000 2.603 43 S HA 0.061 4.482 4.470 -0.082 0.000 0.220 43 S C 0.896 175.460 174.600 -0.061 0.000 0.967 43 S CA -0.318 57.825 58.200 -0.096 0.000 0.920 43 S CB -1.003 62.153 63.200 -0.073 0.000 0.773 43 S HN 0.050 nan 8.310 nan 0.000 0.529 44 L N 2.256 123.434 121.223 -0.075 0.000 2.367 44 L HA 0.305 4.596 4.340 -0.082 0.000 0.275 44 L C 0.459 177.348 176.870 0.031 0.000 1.129 44 L CA -0.269 54.573 54.840 0.002 0.000 0.839 44 L CB 0.722 42.786 42.059 0.007 0.000 1.133 44 L HN 0.159 nan 8.230 nan 0.000 0.453 45 K N 3.786 124.223 120.400 0.062 0.000 2.090 45 K HA 0.385 4.655 4.320 -0.082 0.000 0.250 45 K C -2.306 174.357 176.600 0.106 0.000 1.004 45 K CA -1.598 54.721 56.287 0.053 0.000 0.919 45 K CB 0.414 32.927 32.500 0.022 0.000 1.045 45 K HN 0.281 nan 8.250 nan 0.000 0.471 46 P HA 0.091 nan 4.420 nan 0.000 0.274 46 P C -0.616 176.707 177.300 0.038 0.000 1.231 46 P CA -0.264 62.892 63.100 0.093 0.000 0.790 46 P CB 0.515 32.237 31.700 0.037 0.000 0.951 47 L N 1.203 122.436 121.223 0.018 0.000 2.439 47 L HA 0.217 4.508 4.340 -0.082 0.000 0.269 47 L C 0.756 177.547 176.870 -0.132 0.000 1.179 47 L CA 0.300 55.060 54.840 -0.134 0.000 0.828 47 L CB 0.633 42.553 42.059 -0.232 0.000 1.106 47 L HN 0.363 nan 8.230 nan 0.000 0.467 48 S N 2.592 118.190 115.700 -0.170 0.000 2.601 48 S HA 0.464 4.885 4.470 -0.082 0.000 0.312 48 S C -0.740 173.720 174.600 -0.232 0.000 1.107 48 S CA -0.678 57.425 58.200 -0.161 0.000 1.129 48 S CB 0.653 63.782 63.200 -0.119 0.000 0.982 48 S HN 0.275 nan 8.310 nan 0.000 0.469 49 V N 4.924 124.666 119.914 -0.287 0.000 2.350 49 V HA 0.475 4.546 4.120 -0.082 0.000 0.276 49 V C -0.031 175.823 176.094 -0.400 0.000 1.028 49 V CA -0.610 61.404 62.300 -0.478 0.000 0.860 49 V CB 1.289 32.744 31.823 -0.614 0.000 0.990 49 V HN 0.839 nan 8.190 nan 0.000 0.453 50 S N 4.938 120.454 115.700 -0.308 0.000 2.426 50 S HA 0.447 4.868 4.470 -0.082 0.000 0.236 50 S C -0.321 174.328 174.600 0.082 0.000 1.368 50 S CA -0.387 57.748 58.200 -0.108 0.000 1.154 50 S CB 0.124 63.295 63.200 -0.048 0.000 1.037 50 S HN 0.655 nan 8.310 nan 0.000 0.481 51 Y N 1.746 122.029 120.300 -0.027 0.000 2.555 51 Y HA 0.118 4.620 4.550 -0.079 0.000 0.259 51 Y C 1.833 177.733 175.900 -0.000 0.000 1.179 51 Y CA -1.537 56.552 58.100 -0.019 0.000 1.230 51 Y CB -0.327 38.118 38.460 -0.026 0.000 1.146 51 Y HN 0.580 nan 8.280 nan 0.000 0.526 52 D N -0.602 119.880 120.400 0.136 0.000 2.218 52 D HA -0.176 4.415 4.640 -0.082 0.000 0.204 52 D C 0.796 177.142 176.300 0.077 0.000 0.976 52 D CA 1.137 55.186 54.000 0.081 0.000 0.853 52 D CB 0.099 40.925 40.800 0.042 0.000 0.939 52 D HN 0.254 nan 8.370 nan 0.000 0.481 53 Q N 0.304 120.156 119.800 0.086 0.000 2.189 53 Q HA 0.369 4.660 4.340 -0.082 0.000 0.221 53 Q C 0.034 176.095 176.000 0.102 0.000 0.848 53 Q CA -0.266 55.584 55.803 0.078 0.000 1.007 53 Q CB 0.995 29.769 28.738 0.060 0.000 1.116 53 Q HN 0.324 nan 8.270 nan 0.000 0.481 54 A N 1.089 123.983 122.820 0.123 0.000 2.520 54 A HA 0.236 4.507 4.320 -0.082 0.000 0.245 54 A C 0.097 177.832 177.584 0.251 0.000 1.072 54 A CA 0.529 52.671 52.037 0.176 0.000 0.761 54 A CB 0.209 19.288 19.000 0.132 0.000 1.004 54 A HN 0.085 nan 8.150 nan 0.000 0.499 55 T N 2.844 117.591 114.554 0.323 0.000 2.977 55 T HA 0.422 4.723 4.350 -0.082 0.000 0.346 55 T C 0.293 175.093 174.700 0.166 0.000 1.140 55 T CA -0.088 62.137 62.100 0.208 0.000 1.040 55 T CB 0.310 69.261 68.868 0.138 0.000 1.046 55 T HN 0.903 nan 8.240 nan 0.000 0.494 56 S N 2.986 118.661 115.700 -0.042 0.000 2.592 56 S HA 0.551 4.972 4.470 -0.082 0.000 0.271 56 S C 0.809 175.283 174.600 -0.209 0.000 1.326 56 S CA -0.804 57.087 58.200 -0.516 0.000 1.024 56 S CB 0.976 63.865 63.200 -0.519 0.000 0.921 56 S HN 0.577 nan 8.310 nan 0.000 0.527 57 L N -0.015 121.087 121.223 -0.202 0.000 2.713 57 L HA 0.488 4.779 4.340 -0.082 0.000 0.223 57 L C 1.037 177.892 176.870 -0.024 0.000 1.040 57 L CA -0.067 54.731 54.840 -0.070 0.000 0.894 57 L CB 0.243 42.280 42.059 -0.037 0.000 1.361 57 L HN 0.715 nan 8.230 nan 0.000 0.490 58 R N 0.090 120.562 120.500 -0.045 0.000 2.710 58 R HA 0.586 4.877 4.340 -0.082 0.000 0.270 58 R C -2.072 174.171 176.300 -0.095 0.000 1.021 58 R CA -0.571 55.518 56.100 -0.019 0.000 0.889 58 R CB 2.923 33.204 30.300 -0.031 0.000 1.243 58 R HN 0.004 nan 8.270 nan 0.000 0.464 59 I N 4.603 125.089 120.570 -0.141 0.000 2.545 59 I HA 0.544 4.665 4.170 -0.082 0.000 0.292 59 I C -1.643 174.380 176.117 -0.157 0.000 1.040 59 I CA -0.961 60.177 61.300 -0.271 0.000 1.068 59 I CB 1.718 39.354 38.000 -0.607 0.000 1.251 59 I HN 0.680 nan 8.210 nan 0.000 0.424 60 L N 5.310 126.477 121.223 -0.092 0.000 2.466 60 L HA 0.636 4.927 4.340 -0.082 0.000 0.258 60 L C -1.803 175.078 176.870 0.017 0.000 0.973 60 L CA -0.783 54.029 54.840 -0.046 0.000 0.826 60 L CB 2.001 44.043 42.059 -0.030 0.000 1.372 60 L HN 0.559 nan 8.230 nan 0.000 0.409 61 N N 2.132 120.836 118.700 0.006 0.000 2.439 61 N HA 0.221 4.912 4.740 -0.082 0.000 0.249 61 N C -0.513 175.007 175.510 0.017 0.000 1.003 61 N CA -0.353 52.724 53.050 0.044 0.000 0.942 61 N CB 0.901 39.392 38.487 0.006 0.000 1.115 61 N HN 0.876 nan 8.380 nan 0.000 0.505 62 N N 2.813 121.536 118.700 0.037 0.000 2.251 62 N HA 0.204 4.894 4.740 -0.082 0.000 0.217 62 N C 0.516 175.960 175.510 -0.109 0.000 1.124 62 N CA -0.031 53.020 53.050 0.003 0.000 0.843 62 N CB -0.071 38.458 38.487 0.070 0.000 1.024 62 N HN 0.625 nan 8.380 nan 0.000 0.501 63 G N 0.205 108.931 108.800 -0.124 0.000 2.731 63 G HA2 -0.186 3.725 3.960 -0.082 0.000 0.686 63 G HA3 -0.186 3.725 3.960 -0.082 0.000 0.686 63 G C -0.100 174.634 174.900 -0.277 0.000 1.395 63 G CA 0.245 45.170 45.100 -0.291 0.000 0.870 63 G HN 0.696 nan 8.290 nan 0.000 0.591 64 H N -1.483 117.791 119.070 0.340 0.000 4.844 64 H HA -0.057 4.484 4.556 -0.025 0.000 0.071 64 H C 1.170 176.643 175.328 0.241 0.000 0.589 64 H CA 3.114 59.399 56.048 0.395 0.000 1.006 64 H CB -1.556 28.372 29.762 0.277 0.000 0.443 64 H HN 2.421 nan 8.280 nan 0.000 0.779 65 A N 0.251 123.217 122.820 0.242 0.000 2.483 65 A HA 0.566 4.836 4.320 -0.082 0.000 0.306 65 A C -1.715 175.994 177.584 0.210 0.000 1.137 65 A CA -0.379 51.745 52.037 0.145 0.000 0.626 65 A CB 0.499 19.496 19.000 -0.006 0.000 1.352 65 A HN 0.613 nan 8.150 nan 0.000 0.508 66 F N 0.320 120.370 119.950 0.166 0.000 2.482 66 F HA 0.753 5.219 4.527 -0.102 0.000 0.331 66 F C -0.518 175.303 175.800 0.036 0.000 1.115 66 F CA -0.753 57.267 58.000 0.033 0.000 0.955 66 F CB 1.191 40.144 39.000 -0.080 0.000 1.136 66 F HN 0.503 nan 8.300 nan 0.000 0.452 67 N N 2.314 121.074 118.700 0.101 0.000 2.405 67 N HA 0.604 5.295 4.740 -0.082 0.000 0.299 67 N C -1.611 173.817 175.510 -0.136 0.000 1.075 67 N CA -1.087 51.957 53.050 -0.010 0.000 0.884 67 N CB 2.699 41.193 38.487 0.011 0.000 1.194 67 N HN 0.431 nan 8.380 nan 0.000 0.491 68 V N 2.042 121.725 119.914 -0.385 0.000 2.347 68 V HA 0.201 4.272 4.120 -0.082 0.000 0.280 68 V C -0.159 175.729 176.094 -0.344 0.000 1.021 68 V CA -0.508 61.460 62.300 -0.554 0.000 0.847 68 V CB 1.054 32.204 31.823 -1.122 0.000 0.990 68 V HN 0.665 nan 8.190 nan 0.000 0.444 69 E N 3.941 124.001 120.200 -0.235 0.000 2.248 69 E HA 0.634 4.935 4.350 -0.082 0.000 0.272 69 E C -1.384 175.094 176.600 -0.204 0.000 1.008 69 E CA -0.355 56.005 56.400 -0.066 0.000 0.856 69 E CB 1.743 31.431 29.700 -0.020 0.000 1.120 69 E HN 0.483 nan 8.360 nan 0.000 0.397 70 F N 0.354 120.326 119.950 0.036 0.000 2.593 70 F HA 0.171 4.649 4.527 -0.081 0.000 0.320 70 F C 0.048 175.890 175.800 0.071 0.000 1.060 70 F CA -1.125 56.910 58.000 0.058 0.000 0.940 70 F CB 1.386 40.415 39.000 0.047 0.000 1.268 70 F HN 0.303 nan 8.300 nan 0.000 0.475 71 D N 1.444 121.992 120.400 0.248 0.000 2.338 71 D HA 0.086 4.677 4.640 -0.082 0.000 0.255 71 D C -0.019 176.403 176.300 0.202 0.000 1.237 71 D CA -0.102 54.006 54.000 0.179 0.000 0.883 71 D CB 0.379 41.257 40.800 0.129 0.000 1.087 71 D HN 0.514 nan 8.370 nan 0.000 0.485 72 D N 1.191 121.724 120.400 0.222 0.000 2.525 72 D HA -0.047 4.544 4.640 -0.082 0.000 0.229 72 D C 0.822 177.276 176.300 0.258 0.000 1.202 72 D CA -0.189 53.962 54.000 0.251 0.000 0.828 72 D CB -0.338 40.717 40.800 0.426 0.000 1.008 72 D HN 0.209 nan 8.370 nan 0.000 0.493 73 S N -1.209 114.600 115.700 0.181 0.000 2.522 73 S HA 0.023 4.443 4.470 -0.082 0.000 0.227 73 S C 0.767 175.438 174.600 0.118 0.000 0.986 73 S CA 0.097 58.391 58.200 0.156 0.000 0.929 73 S CB -0.001 63.265 63.200 0.110 0.000 0.769 73 S HN 0.290 nan 8.310 nan 0.000 0.529 74 Q N -0.133 119.721 119.800 0.091 0.000 2.511 74 Q HA 0.306 4.597 4.340 -0.082 0.000 0.289 74 Q C -1.802 174.209 176.000 0.018 0.000 1.021 74 Q CA -0.873 54.960 55.803 0.049 0.000 0.785 74 Q CB 1.285 30.050 28.738 0.046 0.000 1.472 74 Q HN 0.045 nan 8.270 nan 0.000 0.411 75 D N 1.705 122.100 120.400 -0.010 0.000 2.662 75 D HA 0.040 4.631 4.640 -0.082 0.000 0.228 75 D C 0.386 176.687 176.300 0.002 0.000 1.093 75 D CA 0.566 54.547 54.000 -0.032 0.000 1.075 75 D CB 0.306 41.079 40.800 -0.045 0.000 1.122 75 D HN 0.268 nan 8.370 nan 0.000 0.475 76 K N 0.160 120.574 120.400 0.024 0.000 2.044 76 K HA 0.147 4.418 4.320 -0.082 0.000 0.204 76 K C 0.760 177.399 176.600 0.064 0.000 1.045 76 K CA 0.493 56.810 56.287 0.050 0.000 0.951 76 K CB 0.456 33.001 32.500 0.075 0.000 0.738 76 K HN 0.118 nan 8.250 nan 0.000 0.443 77 A N 1.841 124.696 122.820 0.058 0.000 2.311 77 A HA 0.501 4.772 4.320 -0.082 0.000 0.306 77 A C -0.472 177.201 177.584 0.149 0.000 1.189 77 A CA -0.684 51.424 52.037 0.118 0.000 0.791 77 A CB 0.830 19.784 19.000 -0.077 0.000 1.172 77 A HN 0.051 nan 8.150 nan 0.000 0.481 78 V N 0.413 120.438 119.914 0.186 0.000 3.102 78 V HA 0.919 4.989 4.120 -0.082 0.000 0.312 78 V C -1.106 175.015 176.094 0.045 0.000 1.135 78 V CA -1.035 61.331 62.300 0.111 0.000 1.022 78 V CB 1.773 33.599 31.823 0.003 0.000 1.056 78 V HN 1.015 nan 8.190 nan 0.000 0.436 79 L N 2.036 123.225 121.223 -0.057 0.000 2.381 79 L HA 0.820 5.111 4.340 -0.082 0.000 0.274 79 L C -0.422 176.340 176.870 -0.180 0.000 0.988 79 L CA -0.007 54.678 54.840 -0.258 0.000 0.824 79 L CB 1.458 43.127 42.059 -0.649 0.000 1.263 79 L HN 0.972 nan 8.230 nan 0.000 0.410 80 K N 2.808 123.101 120.400 -0.179 0.000 2.399 80 K HA 0.918 5.189 4.320 -0.082 0.000 0.260 80 K C -0.279 176.229 176.600 -0.154 0.000 1.049 80 K CA -0.683 55.534 56.287 -0.118 0.000 0.890 80 K CB 1.692 34.148 32.500 -0.072 0.000 1.430 80 K HN 0.893 nan 8.250 nan 0.000 0.459 81 G N -0.177 108.558 108.800 -0.108 0.000 2.642 81 G HA2 0.095 4.006 3.960 -0.082 0.000 0.231 81 G HA3 0.095 4.006 3.960 -0.082 0.000 0.231 81 G C 0.476 175.301 174.900 -0.126 0.000 1.338 81 G CA 0.006 45.049 45.100 -0.095 0.000 0.883 81 G HN 1.310 nan 8.290 nan 0.000 0.570 82 G N -0.806 107.948 108.800 -0.077 0.000 2.583 82 G HA2 -0.053 3.858 3.960 -0.082 0.000 0.292 82 G HA3 -0.053 3.858 3.960 -0.082 0.000 0.292 82 G C -0.386 174.513 174.900 -0.002 0.000 1.203 82 G CA 1.690 46.757 45.100 -0.055 0.000 0.987 82 G HN 1.613 nan 8.290 nan 0.000 0.554 83 P HA 0.287 nan 4.420 nan 0.000 0.261 83 P C 0.633 177.901 177.300 -0.054 0.000 1.268 83 P CA 0.100 63.196 63.100 -0.007 0.000 0.833 83 P CB 0.053 31.766 31.700 0.022 0.000 1.231 84 L N 0.609 121.763 121.223 -0.115 0.000 2.371 84 L HA 0.371 4.662 4.340 -0.082 0.000 0.272 84 L C 0.335 177.213 176.870 0.014 0.000 1.124 84 L CA -0.292 54.492 54.840 -0.094 0.000 0.816 84 L CB 0.350 42.256 42.059 -0.254 0.000 1.129 84 L HN -0.158 nan 8.230 nan 0.000 0.448 85 D N 1.688 122.148 120.400 0.100 0.000 2.425 85 D HA 0.614 5.205 4.640 -0.082 0.000 0.240 85 D C 0.001 176.367 176.300 0.110 0.000 1.080 85 D CA 0.433 54.479 54.000 0.076 0.000 0.836 85 D CB 1.356 42.188 40.800 0.054 0.000 1.125 85 D HN 0.783 nan 8.370 nan 0.000 0.525 86 G N 2.072 110.903 108.800 0.051 0.000 2.592 86 G HA2 0.138 4.048 3.960 -0.082 0.000 0.684 86 G HA3 0.138 4.048 3.960 -0.082 0.000 0.684 86 G C -0.315 174.604 174.900 0.031 0.000 1.291 86 G CA -0.448 44.643 45.100 -0.016 0.000 0.891 86 G HN 0.933 nan 8.290 nan 0.000 0.544 87 T N -1.877 112.625 114.554 -0.088 0.000 2.824 87 T HA 0.695 4.996 4.350 -0.082 0.000 0.280 87 T C -0.855 173.743 174.700 -0.170 0.000 0.995 87 T CA -0.551 61.518 62.100 -0.052 0.000 1.009 87 T CB 1.656 70.465 68.868 -0.099 0.000 0.955 87 T HN 0.872 nan 8.240 nan 0.000 0.452 88 Y N 1.354 121.537 120.300 -0.196 0.000 2.341 88 Y HA 0.515 5.015 4.550 -0.083 0.000 0.338 88 Y C 0.893 176.673 175.900 -0.200 0.000 0.965 88 Y CA -1.207 56.766 58.100 -0.211 0.000 1.108 88 Y CB 1.615 39.991 38.460 -0.141 0.000 1.180 88 Y HN 0.533 nan 8.280 nan 0.000 0.458 89 R N 2.592 122.892 120.500 -0.334 0.000 2.349 89 R HA 0.387 4.678 4.340 -0.082 0.000 0.299 89 R C -0.877 175.346 176.300 -0.127 0.000 1.027 89 R CA -1.115 54.806 56.100 -0.299 0.000 0.958 89 R CB 1.201 31.127 30.300 -0.623 0.000 1.047 89 R HN 0.560 nan 8.270 nan 0.000 0.468 90 L N 4.016 125.211 121.223 -0.047 0.000 2.410 90 L HA 0.116 4.407 4.340 -0.082 0.000 0.273 90 L C 0.529 177.339 176.870 -0.101 0.000 1.152 90 L CA 0.779 55.430 54.840 -0.314 0.000 0.855 90 L CB 0.592 42.325 42.059 -0.543 0.000 1.129 90 L HN 0.797 nan 8.230 nan 0.000 0.463 91 I N 2.151 122.731 120.570 0.016 0.000 3.718 91 I HA 0.185 4.306 4.170 -0.082 0.000 0.297 91 I C -0.340 175.928 176.117 0.250 0.000 1.220 91 I CA 0.054 61.491 61.300 0.229 0.000 1.381 91 I CB 0.307 38.527 38.000 0.366 0.000 1.238 91 I HN 0.911 nan 8.210 nan 0.000 0.448 92 Q N 0.535 120.443 119.800 0.181 0.000 2.687 92 Q HA 0.403 4.694 4.340 -0.082 0.000 0.295 92 Q C -1.283 174.862 176.000 0.241 0.000 0.920 92 Q CA -0.783 55.169 55.803 0.249 0.000 0.766 92 Q CB 1.481 30.323 28.738 0.175 0.000 1.467 92 Q HN 0.153 nan 8.270 nan 0.000 0.415 93 F N -1.096 118.966 119.950 0.187 0.000 2.588 93 F HA 0.913 5.395 4.527 -0.075 0.000 0.310 93 F C -1.049 174.740 175.800 -0.018 0.000 1.082 93 F CA -0.567 57.437 58.000 0.006 0.000 0.929 93 F CB 1.945 40.909 39.000 -0.059 0.000 1.254 93 F HN 0.881 nan 8.300 nan 0.000 0.455 94 H N -0.114 119.006 119.070 0.084 0.000 2.960 94 H HA 0.655 5.165 4.556 -0.077 0.000 0.323 94 H C -2.246 172.869 175.328 -0.355 0.000 1.326 94 H CA -1.134 54.821 56.048 -0.155 0.000 1.124 94 H CB 1.793 31.485 29.762 -0.116 0.000 1.853 94 H HN 0.652 nan 8.280 nan 0.000 0.536 95 F N -0.343 119.502 119.950 -0.175 0.000 2.631 95 F HA 0.514 4.988 4.527 -0.089 0.000 0.328 95 F C 0.137 175.930 175.800 -0.012 0.000 1.067 95 F CA -0.655 57.333 58.000 -0.020 0.000 0.969 95 F CB 1.841 40.908 39.000 0.112 0.000 1.332 95 F HN 0.424 nan 8.300 nan 0.000 0.490 96 H N -0.152 119.227 119.070 0.514 0.000 2.679 96 H HA 0.365 4.875 4.556 -0.076 0.000 0.360 96 H C -1.543 174.109 175.328 0.540 0.000 1.105 96 H CA -0.908 55.332 56.048 0.320 0.000 1.196 96 H CB 2.246 32.159 29.762 0.252 0.000 1.636 96 H HN 0.811 nan 8.280 nan 0.000 0.531 97 W N 1.513 123.056 121.300 0.405 0.000 3.018 97 W HA 0.695 5.295 4.660 -0.100 0.000 0.352 97 W C -0.884 175.863 176.519 0.380 0.000 1.230 97 W CA -1.278 56.279 57.345 0.354 0.000 1.162 97 W CB 0.560 30.251 29.460 0.384 0.000 1.483 97 W HN 0.704 nan 8.180 nan 0.000 0.584 98 G N -0.329 108.782 108.800 0.519 0.000 2.735 98 G HA2 0.439 4.350 3.960 -0.082 0.000 0.301 98 G HA3 0.439 4.350 3.960 -0.082 0.000 0.301 98 G C 0.099 175.245 174.900 0.410 0.000 1.279 98 G CA -0.459 44.905 45.100 0.439 0.000 1.019 98 G HN 0.929 nan 8.290 nan 0.000 0.497 99 S N -1.466 114.428 115.700 0.323 0.000 2.528 99 S HA 0.312 4.733 4.470 -0.082 0.000 0.219 99 S C 0.580 175.294 174.600 0.190 0.000 0.985 99 S CA 0.059 58.409 58.200 0.250 0.000 0.914 99 S CB -0.322 63.003 63.200 0.207 0.000 0.776 99 S HN 0.312 nan 8.310 nan 0.000 0.526 100 L N 0.604 121.935 121.223 0.180 0.000 2.415 100 L HA 0.480 4.771 4.340 -0.082 0.000 0.256 100 L C -0.136 176.797 176.870 0.104 0.000 1.010 100 L CA -0.922 53.990 54.840 0.120 0.000 0.826 100 L CB 1.586 43.705 42.059 0.099 0.000 1.405 100 L HN -0.201 nan 8.230 nan 0.000 0.410 101 D N 1.310 121.751 120.400 0.068 0.000 2.263 101 D HA -0.100 4.491 4.640 -0.082 0.000 0.208 101 D C 1.737 178.053 176.300 0.027 0.000 0.971 101 D CA 1.428 55.459 54.000 0.051 0.000 0.867 101 D CB 0.069 40.886 40.800 0.029 0.000 0.929 101 D HN 0.826 nan 8.370 nan 0.000 0.492 102 G N -0.061 108.745 108.800 0.011 0.000 2.848 102 G HA2 -0.031 3.880 3.960 -0.082 0.000 0.208 102 G HA3 -0.031 3.880 3.960 -0.082 0.000 0.208 102 G C 0.435 175.293 174.900 -0.070 0.000 1.152 102 G CA 0.015 45.094 45.100 -0.035 0.000 0.789 102 G HN 0.374 nan 8.290 nan 0.000 0.531 103 Q N -3.247 116.522 119.800 -0.051 0.000 2.482 103 Q HA 0.609 4.899 4.340 -0.082 0.000 0.286 103 Q C 0.046 175.939 176.000 -0.178 0.000 1.007 103 Q CA -0.525 55.162 55.803 -0.192 0.000 0.801 103 Q CB 1.607 30.274 28.738 -0.117 0.000 1.455 103 Q HN 0.315 nan 8.270 nan 0.000 0.398 104 G N 0.658 109.140 108.800 -0.531 0.000 3.505 104 G HA2 -0.141 3.770 3.960 -0.082 0.000 0.210 104 G HA3 -0.141 3.770 3.960 -0.082 0.000 0.210 104 G C 0.035 174.822 174.900 -0.187 0.000 1.047 104 G CA 0.095 45.041 45.100 -0.258 0.000 0.884 104 G HN 1.072 nan 8.290 nan 0.000 0.434 105 S N 0.565 116.197 115.700 -0.114 0.000 2.593 105 S HA 0.566 4.987 4.470 -0.082 0.000 0.269 105 S C 0.802 175.393 174.600 -0.015 0.000 1.334 105 S CA 0.577 58.850 58.200 0.121 0.000 1.015 105 S CB 2.056 65.468 63.200 0.352 0.000 0.912 105 S HN 0.365 nan 8.310 nan 0.000 0.541 106 E N 0.529 120.808 120.200 0.132 0.000 2.079 106 E HA 0.039 4.339 4.350 -0.082 0.000 0.191 106 E C -0.102 176.461 176.600 -0.062 0.000 0.961 106 E CA 0.470 56.889 56.400 0.031 0.000 0.823 106 E CB -0.126 29.546 29.700 -0.046 0.000 0.789 106 E HN 0.760 nan 8.360 nan 0.000 0.459 107 H N 0.583 119.756 119.070 0.171 0.000 2.551 107 H HA 0.155 4.662 4.556 -0.082 0.000 0.358 107 H C -0.013 175.452 175.328 0.228 0.000 1.151 107 H CA 0.365 56.520 56.048 0.177 0.000 1.374 107 H CB 1.041 30.962 29.762 0.265 0.000 1.473 107 H HN 0.007 nan 8.280 nan 0.000 0.574 108 T N -0.870 113.783 114.554 0.165 0.000 2.916 108 T HA 0.603 4.904 4.350 -0.082 0.000 0.292 108 T C -0.859 173.798 174.700 -0.072 0.000 1.055 108 T CA -1.011 61.084 62.100 -0.008 0.000 1.009 108 T CB 1.290 70.111 68.868 -0.078 0.000 1.118 108 T HN 0.270 nan 8.240 nan 0.000 0.497 109 V N 2.361 122.181 119.914 -0.157 0.000 2.378 109 V HA 0.357 4.428 4.120 -0.082 0.000 0.288 109 V C -0.475 175.522 176.094 -0.162 0.000 1.016 109 V CA -0.616 61.569 62.300 -0.192 0.000 0.840 109 V CB 0.837 32.585 31.823 -0.126 0.000 0.994 109 V HN 1.113 nan 8.190 nan 0.000 0.431 110 D N 4.690 124.993 120.400 -0.162 0.000 2.708 110 D HA -0.178 4.412 4.640 -0.082 0.000 0.236 110 D C 1.009 177.249 176.300 -0.100 0.000 1.146 110 D CA 0.953 54.887 54.000 -0.109 0.000 0.662 110 D CB -0.482 40.271 40.800 -0.078 0.000 1.059 110 D HN 0.825 nan 8.370 nan 0.000 0.428 111 K N -2.715 117.618 120.400 -0.111 0.000 3.547 111 K HA -0.256 4.014 4.320 -0.082 0.000 0.309 111 K C 0.513 177.031 176.600 -0.136 0.000 1.324 111 K CA 1.231 57.455 56.287 -0.104 0.000 0.988 111 K CB -1.429 31.025 32.500 -0.077 0.000 1.261 111 K HN 0.574 nan 8.250 nan 0.000 0.444 112 K N 2.363 122.655 120.400 -0.179 0.000 2.312 112 K HA 0.163 4.433 4.320 -0.082 0.000 0.287 112 K C -0.378 176.027 176.600 -0.324 0.000 1.062 112 K CA -0.069 56.058 56.287 -0.268 0.000 0.934 112 K CB 0.565 32.860 32.500 -0.342 0.000 1.027 112 K HN -0.018 nan 8.250 nan 0.000 0.478 113 K N 3.213 123.430 120.400 -0.306 0.000 2.130 113 K HA 0.203 4.473 4.320 -0.082 0.000 0.268 113 K C -0.832 175.575 176.600 -0.321 0.000 0.983 113 K CA -0.589 55.538 56.287 -0.267 0.000 0.893 113 K CB 0.905 33.239 32.500 -0.277 0.000 1.066 113 K HN 0.388 nan 8.250 nan 0.000 0.450 114 Y N -0.257 119.948 120.300 -0.157 0.000 2.545 114 Y HA 0.231 4.731 4.550 -0.083 0.000 0.324 114 Y C 1.360 177.254 175.900 -0.010 0.000 1.220 114 Y CA -0.256 57.803 58.100 -0.067 0.000 1.290 114 Y CB 1.184 39.641 38.460 -0.005 0.000 1.355 114 Y HN 0.732 nan 8.280 nan 0.000 0.516 115 A N 0.748 123.711 122.820 0.239 0.000 1.969 115 A HA 0.334 4.605 4.320 -0.082 0.000 0.218 115 A C 0.752 178.485 177.584 0.250 0.000 1.169 115 A CA 1.755 53.898 52.037 0.177 0.000 0.635 115 A CB -0.565 18.519 19.000 0.140 0.000 0.810 115 A HN 0.766 nan 8.150 nan 0.000 0.445 116 A N -1.917 121.097 122.820 0.323 0.000 2.540 116 A HA 0.654 4.925 4.320 -0.082 0.000 0.291 116 A C -1.051 176.787 177.584 0.424 0.000 1.083 116 A CA -0.167 52.125 52.037 0.426 0.000 0.650 116 A CB 0.655 19.967 19.000 0.521 0.000 1.292 116 A HN 0.235 nan 8.150 nan 0.000 0.435 117 E N -0.140 120.318 120.200 0.430 0.000 2.290 117 E HA 0.527 4.828 4.350 -0.082 0.000 0.274 117 E C -2.023 174.640 176.600 0.105 0.000 0.889 117 E CA -0.659 55.898 56.400 0.262 0.000 0.760 117 E CB 1.847 31.680 29.700 0.221 0.000 1.206 117 E HN 0.789 nan 8.360 nan 0.000 0.419 118 L N 4.447 125.652 121.223 -0.031 0.000 2.295 118 L HA 0.433 4.724 4.340 -0.082 0.000 0.285 118 L C -1.505 175.244 176.870 -0.201 0.000 1.035 118 L CA -0.097 54.531 54.840 -0.354 0.000 0.806 118 L CB 1.008 42.842 42.059 -0.376 0.000 1.214 118 L HN 0.622 nan 8.230 nan 0.000 0.426 119 H N 5.553 124.428 119.070 -0.325 0.000 2.587 119 H HA 0.470 4.976 4.556 -0.083 0.000 0.325 119 H C -1.036 174.148 175.328 -0.240 0.000 1.012 119 H CA -0.819 55.098 56.048 -0.218 0.000 1.213 119 H CB 1.401 31.019 29.762 -0.241 0.000 1.431 119 H HN 0.499 nan 8.280 nan 0.000 0.492 120 L N 4.735 125.975 121.223 0.028 0.000 2.264 120 L HA 0.240 4.531 4.340 -0.082 0.000 0.287 120 L C -0.432 176.406 176.870 -0.054 0.000 1.039 120 L CA -0.667 54.174 54.840 0.001 0.000 0.829 120 L CB 1.023 43.120 42.059 0.064 0.000 1.211 120 L HN 0.380 nan 8.230 nan 0.000 0.427 121 V N 2.738 122.595 119.914 -0.095 0.000 2.461 121 V HA 0.298 4.369 4.120 -0.082 0.000 0.275 121 V C -0.339 175.632 176.094 -0.205 0.000 1.047 121 V CA -0.520 61.752 62.300 -0.047 0.000 0.955 121 V CB 0.602 32.488 31.823 0.104 0.000 0.988 121 V HN 0.616 nan 8.190 nan 0.000 0.471 122 H N 3.349 122.469 119.070 0.084 0.000 2.690 122 H HA 0.652 5.160 4.556 -0.079 0.000 0.368 122 H C -0.728 174.772 175.328 0.287 0.000 1.150 122 H CA -0.675 55.450 56.048 0.130 0.000 1.174 122 H CB 1.644 31.455 29.762 0.082 0.000 1.684 122 H HN 0.794 nan 8.280 nan 0.000 0.538 123 W N 1.180 122.637 121.300 0.261 0.000 2.761 123 W HA 0.432 5.043 4.660 -0.082 0.000 0.340 123 W C -0.762 175.734 176.519 -0.038 0.000 1.072 123 W CA -0.911 56.530 57.345 0.160 0.000 1.215 123 W CB 0.995 30.506 29.460 0.085 0.000 1.420 123 W HN 0.453 nan 8.180 nan 0.000 0.519 124 N N 3.209 121.855 118.700 -0.090 0.000 2.438 124 N HA -0.008 4.683 4.740 -0.082 0.000 0.267 124 N C 0.664 176.042 175.510 -0.219 0.000 1.222 124 N CA 0.594 53.245 53.050 -0.665 0.000 0.930 124 N CB 0.908 39.088 38.487 -0.512 0.000 1.083 124 N HN 0.542 nan 8.380 nan 0.000 0.476 128 Y N 0.879 121.239 120.300 0.100 0.000 2.466 128 Y HA 0.313 4.813 4.550 -0.082 0.000 0.272 128 Y C 1.711 177.675 175.900 0.107 0.000 1.169 128 Y CA 0.825 58.983 58.100 0.097 0.000 1.285 128 Y CB 0.829 39.337 38.460 0.080 0.000 1.078 128 Y HN 0.430 nan 8.280 nan 0.000 0.523 129 G N 0.697 109.674 108.800 0.296 0.000 2.779 129 G HA2 -0.366 3.545 3.960 -0.082 0.000 0.230 129 G HA3 -0.366 3.545 3.960 -0.082 0.000 0.230 129 G C -0.037 174.924 174.900 0.101 0.000 1.243 129 G CA 0.762 45.992 45.100 0.217 0.000 0.769 129 G HN 0.532 nan 8.290 nan 0.000 0.516 130 D N -1.907 118.378 120.400 -0.191 0.000 2.599 130 D HA 0.569 5.160 4.640 -0.082 0.000 0.252 130 D C 0.932 176.701 176.300 -0.885 0.000 1.232 130 D CA -0.067 53.507 54.000 -0.711 0.000 0.819 130 D CB 1.035 41.626 40.800 -0.348 0.000 1.401 130 D HN 0.469 nan 8.370 nan 0.000 0.429 131 V N 0.946 120.157 119.914 -1.172 0.000 2.490 131 V HA -0.038 4.032 4.120 -0.082 0.000 0.250 131 V C 2.426 178.315 176.094 -0.342 0.000 1.061 131 V CA 2.180 64.016 62.300 -0.774 0.000 1.064 131 V CB -1.136 30.299 31.823 -0.647 0.000 0.670 131 V HN 0.823 nan 8.190 nan 0.000 0.461 132 G N 0.228 108.858 108.800 -0.284 0.000 2.418 132 G HA2 -0.213 3.698 3.960 -0.082 0.000 0.217 132 G HA3 -0.213 3.698 3.960 -0.082 0.000 0.217 132 G C 1.671 176.487 174.900 -0.140 0.000 1.158 132 G CA 0.666 45.666 45.100 -0.167 0.000 0.771 132 G HN 0.406 nan 8.290 nan 0.000 0.545 133 K N 0.996 121.312 120.400 -0.140 0.000 2.031 133 K HA 0.129 4.400 4.320 -0.082 0.000 0.205 133 K C 2.902 179.390 176.600 -0.185 0.000 1.049 133 K CA 1.079 57.299 56.287 -0.112 0.000 0.939 133 K CB -1.004 31.480 32.500 -0.027 0.000 0.717 133 K HN 0.236 nan 8.250 nan 0.000 0.438 134 A N 1.788 124.532 122.820 -0.126 0.000 1.948 134 A HA -0.164 4.106 4.320 -0.082 0.000 0.220 134 A C 2.314 179.806 177.584 -0.152 0.000 1.177 134 A CA 2.246 54.211 52.037 -0.119 0.000 0.636 134 A CB -0.974 18.134 19.000 0.181 0.000 0.815 134 A HN 0.192 nan 8.150 nan 0.000 0.449 135 V N -2.831 117.017 119.914 -0.111 0.000 3.078 135 V HA -0.133 3.938 4.120 -0.082 0.000 0.265 135 V C 1.427 177.460 176.094 -0.102 0.000 1.122 135 V CA 1.901 64.151 62.300 -0.084 0.000 1.141 135 V CB -0.954 30.828 31.823 -0.069 0.000 0.735 135 V HN 0.646 nan 8.190 nan 0.000 0.498 136 Q N 0.156 119.866 119.800 -0.150 0.000 2.246 136 Q HA 0.274 4.565 4.340 -0.082 0.000 0.202 136 Q C -0.143 175.751 176.000 -0.177 0.000 0.883 136 Q CA -0.032 55.690 55.803 -0.134 0.000 0.952 136 Q CB 0.399 29.064 28.738 -0.121 0.000 1.078 136 Q HN 0.644 nan 8.270 nan 0.000 0.493 137 Q N -0.419 119.235 119.800 -0.243 0.000 2.377 137 Q HA 0.250 4.541 4.340 -0.082 0.000 0.271 137 Q C -2.123 173.815 176.000 -0.104 0.000 1.077 137 Q CA -2.294 53.354 55.803 -0.257 0.000 0.820 137 Q CB 1.319 29.669 28.738 -0.646 0.000 1.347 137 Q HN -0.133 nan 8.270 nan 0.000 0.444 138 P HA -0.125 nan 4.420 nan 0.000 0.220 138 P C 0.140 177.476 177.300 0.060 0.000 1.148 138 P CA 1.324 64.438 63.100 0.023 0.000 0.803 138 P CB 0.319 32.043 31.700 0.040 0.000 0.782 139 D N -2.109 118.354 120.400 0.106 0.000 2.696 139 D HA 0.155 4.745 4.640 -0.082 0.000 0.269 139 D C 1.476 177.960 176.300 0.306 0.000 1.319 139 D CA -0.420 53.699 54.000 0.198 0.000 0.826 139 D CB -0.879 40.059 40.800 0.229 0.000 1.086 139 D HN 0.020 nan 8.370 nan 0.000 0.481 140 G N 0.242 109.147 108.800 0.175 0.000 2.421 140 G HA2 0.110 4.021 3.960 -0.082 0.000 0.217 140 G HA3 0.110 4.021 3.960 -0.082 0.000 0.217 140 G C 0.652 175.739 174.900 0.312 0.000 1.143 140 G CA 0.317 45.535 45.100 0.198 0.000 0.784 140 G HN 0.291 nan 8.290 nan 0.000 0.541 141 L N -0.283 121.093 121.223 0.255 0.000 2.341 141 L HA 0.750 5.041 4.340 -0.082 0.000 0.267 141 L C -0.651 176.277 176.870 0.097 0.000 1.009 141 L CA -1.141 53.847 54.840 0.246 0.000 0.819 141 L CB 2.447 44.550 42.059 0.073 0.000 1.323 141 L HN 0.036 nan 8.230 nan 0.000 0.425 142 A N 1.919 124.740 122.820 0.002 0.000 2.353 142 A HA 0.741 5.012 4.320 -0.082 0.000 0.299 142 A C -1.135 176.301 177.584 -0.247 0.000 1.089 142 A CA -0.433 51.401 52.037 -0.339 0.000 0.736 142 A CB 1.563 20.111 19.000 -0.753 0.000 1.195 142 A HN 0.337 nan 8.150 nan 0.000 0.447 143 V N 3.183 122.791 119.914 -0.511 0.000 2.448 143 V HA 0.406 4.477 4.120 -0.082 0.000 0.295 143 V C -0.529 175.377 176.094 -0.312 0.000 1.025 143 V CA -0.531 61.476 62.300 -0.489 0.000 0.859 143 V CB 1.449 32.607 31.823 -1.109 0.000 0.988 143 V HN 0.803 nan 8.190 nan 0.000 0.431 144 L N 4.704 125.893 121.223 -0.057 0.000 2.260 144 L HA 0.758 5.049 4.340 -0.082 0.000 0.289 144 L C 0.646 177.574 176.870 0.098 0.000 1.057 144 L CA 0.505 55.343 54.840 -0.003 0.000 0.811 144 L CB 0.877 42.962 42.059 0.042 0.000 1.184 144 L HN 0.755 nan 8.230 nan 0.000 0.429 145 G N 6.321 115.208 108.800 0.146 0.000 2.372 145 G HA2 0.640 4.551 3.960 -0.082 0.000 0.323 145 G HA3 0.640 4.551 3.960 -0.082 0.000 0.323 145 G C -0.900 173.936 174.900 -0.107 0.000 1.152 145 G CA -0.395 44.813 45.100 0.180 0.000 0.906 145 G HN 0.550 nan 8.290 nan 0.000 0.460 146 I N 1.719 122.202 120.570 -0.144 0.000 2.499 146 I HA 0.312 4.433 4.170 -0.082 0.000 0.288 146 I C -0.828 175.173 176.117 -0.193 0.000 1.048 146 I CA -0.677 60.508 61.300 -0.193 0.000 1.062 146 I CB 2.084 40.047 38.000 -0.062 0.000 1.238 146 I HN 0.247 nan 8.210 nan 0.000 0.426 147 F N 5.874 125.794 119.950 -0.050 0.000 2.389 147 F HA 0.407 4.884 4.527 -0.082 0.000 0.337 147 F C -0.046 175.687 175.800 -0.111 0.000 1.112 147 F CA -0.426 57.463 58.000 -0.184 0.000 1.192 147 F CB 0.604 39.158 39.000 -0.743 0.000 1.185 147 F HN 0.148 nan 8.300 nan 0.000 0.552 148 L N 2.899 124.255 121.223 0.220 0.000 2.341 148 L HA 0.452 4.743 4.340 -0.082 0.000 0.278 148 L C -0.283 176.725 176.870 0.231 0.000 1.005 148 L CA -0.637 54.323 54.840 0.199 0.000 0.818 148 L CB 1.689 43.887 42.059 0.232 0.000 1.259 148 L HN 0.529 nan 8.230 nan 0.000 0.418 149 K N 1.852 122.371 120.400 0.198 0.000 2.259 149 K HA 0.714 4.984 4.320 -0.082 0.000 0.249 149 K C -1.233 175.435 176.600 0.115 0.000 0.942 149 K CA -0.726 55.698 56.287 0.228 0.000 0.816 149 K CB 1.891 34.545 32.500 0.257 0.000 1.155 149 K HN 0.316 nan 8.250 nan 0.000 0.428 150 V N 3.406 123.369 119.914 0.081 0.000 2.432 150 V HA 0.457 4.528 4.120 -0.082 0.000 0.271 150 V C 0.749 176.860 176.094 0.028 0.000 1.046 150 V CA 0.619 62.938 62.300 0.031 0.000 0.945 150 V CB 0.483 32.314 31.823 0.013 0.000 0.992 150 V HN 1.090 nan 8.190 nan 0.000 0.471 151 G N 3.731 112.541 108.800 0.017 0.000 3.218 151 G HA2 0.220 4.131 3.960 -0.082 0.000 0.143 151 G HA3 0.220 4.131 3.960 -0.082 0.000 0.143 151 G C -0.283 174.621 174.900 0.007 0.000 1.220 151 G CA -0.136 44.974 45.100 0.016 0.000 1.382 151 G HN 0.534 nan 8.290 nan 0.000 0.682 152 S N 0.842 116.549 115.700 0.012 0.000 2.592 152 S HA 0.613 5.034 4.470 -0.082 0.000 0.271 152 S C 0.656 175.260 174.600 0.007 0.000 1.326 152 S CA 0.195 58.400 58.200 0.009 0.000 1.024 152 S CB 1.311 64.519 63.200 0.013 0.000 0.921 152 S HN 1.165 nan 8.310 nan 0.000 0.527 153 A N 1.890 124.711 122.820 0.003 0.000 2.445 153 A HA 0.370 4.641 4.320 -0.082 0.000 0.242 153 A C 0.189 177.785 177.584 0.020 0.000 1.075 153 A CA -0.082 51.956 52.037 0.002 0.000 0.777 153 A CB -0.006 18.995 19.000 0.001 0.000 1.013 153 A HN 0.587 nan 8.150 nan 0.000 0.493 154 K N 2.933 123.351 120.400 0.030 0.000 2.292 154 K HA 0.458 4.729 4.320 -0.082 0.000 0.270 154 K C -2.293 174.352 176.600 0.074 0.000 1.062 154 K CA -2.137 54.185 56.287 0.058 0.000 0.916 154 K CB 1.150 33.699 32.500 0.082 0.000 1.166 154 K HN 0.287 nan 8.250 nan 0.000 0.458 155 P HA -0.142 nan 4.420 nan 0.000 0.215 155 P C 0.916 178.282 177.300 0.111 0.000 1.157 155 P CA 1.352 64.495 63.100 0.071 0.000 0.874 155 P CB 0.209 31.938 31.700 0.049 0.000 0.790 156 G N -0.830 108.041 108.800 0.119 0.000 2.535 156 G HA2 -0.206 3.705 3.960 -0.082 0.000 0.218 156 G HA3 -0.206 3.705 3.960 -0.082 0.000 0.218 156 G C 1.325 176.434 174.900 0.348 0.000 1.122 156 G CA 0.262 45.462 45.100 0.166 0.000 0.769 156 G HN 0.235 nan 8.290 nan 0.000 0.549 157 L N -0.427 120.973 121.223 0.294 0.000 2.416 157 L HA 0.290 4.581 4.340 -0.082 0.000 0.216 157 L C 2.535 179.570 176.870 0.275 0.000 1.098 157 L CA 0.993 56.038 54.840 0.341 0.000 0.840 157 L CB 0.008 42.209 42.059 0.236 0.000 0.981 157 L HN 0.169 nan 8.230 nan 0.000 0.462 158 Q N 0.249 120.173 119.800 0.206 0.000 2.135 158 Q HA -0.245 4.046 4.340 -0.082 0.000 0.204 158 Q C 2.134 178.245 176.000 0.185 0.000 0.981 158 Q CA 1.857 57.749 55.803 0.149 0.000 0.856 158 Q CB -0.094 28.706 28.738 0.103 0.000 0.902 158 Q HN 0.427 nan 8.270 nan 0.000 0.425 159 K N -1.041 119.532 120.400 0.289 0.000 2.103 159 K HA -0.118 4.153 4.320 -0.082 0.000 0.207 159 K C 1.933 178.739 176.600 0.343 0.000 1.048 159 K CA 1.431 57.916 56.287 0.330 0.000 0.930 159 K CB -0.086 32.695 32.500 0.469 0.000 0.716 159 K HN 0.098 nan 8.250 nan 0.000 0.444 160 V N 0.734 120.829 119.914 0.301 0.000 2.307 160 V HA -0.222 3.849 4.120 -0.082 0.000 0.245 160 V C 2.263 178.304 176.094 -0.089 0.000 1.045 160 V CA 1.459 63.782 62.300 0.037 0.000 1.024 160 V CB -0.314 31.571 31.823 0.105 0.000 0.651 160 V HN 0.080 nan 8.190 nan 0.000 0.449 161 V N 0.368 120.294 119.914 0.020 0.000 2.332 161 V HA -0.285 3.786 4.120 -0.082 0.000 0.248 161 V C 2.275 178.331 176.094 -0.062 0.000 1.055 161 V CA 2.285 64.570 62.300 -0.025 0.000 1.038 161 V CB -0.710 31.122 31.823 0.015 0.000 0.651 161 V HN 0.584 nan 8.190 nan 0.000 0.450 162 D N -0.624 119.771 120.400 -0.007 0.000 2.178 162 D HA -0.108 4.483 4.640 -0.082 0.000 0.202 162 D C 1.931 178.209 176.300 -0.037 0.000 0.974 162 D CA 1.108 55.103 54.000 -0.008 0.000 0.841 162 D CB -0.061 40.761 40.800 0.037 0.000 0.953 162 D HN 0.373 nan 8.370 nan 0.000 0.478 163 V N 0.824 120.704 119.914 -0.057 0.000 3.541 163 V HA -0.015 4.056 4.120 -0.082 0.000 0.267 163 V C 2.079 178.044 176.094 -0.215 0.000 1.213 163 V CA 0.325 62.565 62.300 -0.099 0.000 1.149 163 V CB -0.256 31.532 31.823 -0.058 0.000 0.822 163 V HN 0.143 nan 8.190 nan 0.000 0.462 164 L N -0.444 120.611 121.223 -0.280 0.000 2.127 164 L HA -0.157 4.134 4.340 -0.082 0.000 0.211 164 L C 2.223 178.962 176.870 -0.218 0.000 1.089 164 L CA 1.576 56.206 54.840 -0.349 0.000 0.757 164 L CB -0.684 41.136 42.059 -0.399 0.000 0.899 164 L HN 0.328 nan 8.230 nan 0.000 0.434 165 D N -0.277 120.036 120.400 -0.146 0.000 2.178 165 D HA -0.125 4.466 4.640 -0.082 0.000 0.201 165 D C 2.300 178.545 176.300 -0.091 0.000 0.980 165 D CA 1.200 55.141 54.000 -0.100 0.000 0.842 165 D CB 0.091 40.849 40.800 -0.069 0.000 0.948 165 D HN 0.222 nan 8.370 nan 0.000 0.472 166 S N 0.247 115.887 115.700 -0.100 0.000 2.453 166 S HA -0.028 4.393 4.470 -0.082 0.000 0.231 166 S C 1.656 176.200 174.600 -0.094 0.000 1.005 166 S CA 0.276 58.426 58.200 -0.083 0.000 0.949 166 S CB 0.057 63.213 63.200 -0.073 0.000 0.774 166 S HN 0.460 nan 8.310 nan 0.000 0.510 167 I N -1.514 118.978 120.570 -0.130 0.000 3.176 167 I HA 0.456 4.577 4.170 -0.082 0.000 0.339 167 I C 0.966 177.018 176.117 -0.108 0.000 1.505 167 I CA -0.488 60.739 61.300 -0.120 0.000 0.969 167 I CB 0.350 38.257 38.000 -0.156 0.000 1.636 167 I HN -0.118 nan 8.210 nan 0.000 0.523 168 K N 1.749 122.095 120.400 -0.090 0.000 2.103 168 K HA -0.082 4.189 4.320 -0.082 0.000 0.207 168 K C 0.790 177.361 176.600 -0.048 0.000 1.048 168 K CA 1.962 58.206 56.287 -0.071 0.000 0.930 168 K CB 0.057 32.523 32.500 -0.056 0.000 0.716 168 K HN 0.716 nan 8.250 nan 0.000 0.444 169 T N -1.629 112.899 114.554 -0.043 0.000 2.950 169 T HA 0.244 4.545 4.350 -0.082 0.000 0.288 169 T C -0.563 174.115 174.700 -0.037 0.000 1.035 169 T CA -1.109 60.971 62.100 -0.033 0.000 1.028 169 T CB 1.868 70.718 68.868 -0.031 0.000 1.109 169 T HN 0.072 nan 8.240 nan 0.000 0.514 170 K N 0.031 120.407 120.400 -0.039 0.000 2.511 170 K HA 0.304 4.575 4.320 -0.082 0.000 0.280 170 K C 1.418 177.982 176.600 -0.060 0.000 1.008 170 K CA 1.306 57.558 56.287 -0.059 0.000 1.050 170 K CB -0.587 31.855 32.500 -0.097 0.000 0.889 170 K HN 1.116 nan 8.250 nan 0.000 0.484 171 G N 2.913 111.680 108.800 -0.055 0.000 2.241 171 G HA2 -0.206 3.705 3.960 -0.082 0.000 0.244 171 G HA3 -0.206 3.705 3.960 -0.082 0.000 0.244 171 G C -0.294 174.582 174.900 -0.040 0.000 0.998 171 G CA -0.076 44.995 45.100 -0.047 0.000 0.621 171 G HN 0.543 nan 8.290 nan 0.000 0.519 172 K N 1.475 121.850 120.400 -0.042 0.000 2.270 172 K HA 0.598 4.868 4.320 -0.082 0.000 0.276 172 K C 0.494 177.064 176.600 -0.050 0.000 1.023 172 K CA 0.600 56.860 56.287 -0.045 0.000 0.955 172 K CB 1.483 33.952 32.500 -0.052 0.000 0.975 172 K HN 0.805 nan 8.250 nan 0.000 0.471 173 S N -0.298 115.373 115.700 -0.048 0.000 2.595 173 S HA 0.867 5.288 4.470 -0.082 0.000 0.281 173 S C -1.145 173.424 174.600 -0.051 0.000 1.117 173 S CA -1.008 57.160 58.200 -0.054 0.000 0.873 173 S CB 2.207 65.384 63.200 -0.039 0.000 1.108 173 S HN 0.610 nan 8.310 nan 0.000 0.477 174 A N 0.962 123.749 122.820 -0.055 0.000 2.515 174 A HA 0.692 4.963 4.320 -0.082 0.000 0.298 174 A C -1.360 176.233 177.584 0.015 0.000 1.059 174 A CA -0.835 51.186 52.037 -0.026 0.000 0.698 174 A CB 0.963 19.938 19.000 -0.041 0.000 1.289 174 A HN 0.793 nan 8.150 nan 0.000 0.404 175 D N 0.604 121.026 120.400 0.038 0.000 2.424 175 D HA 0.314 4.905 4.640 -0.082 0.000 0.244 175 D C -1.214 175.178 176.300 0.153 0.000 1.134 175 D CA 1.240 55.275 54.000 0.058 0.000 0.881 175 D CB 0.693 41.511 40.800 0.030 0.000 1.191 175 D HN 0.325 nan 8.370 nan 0.000 0.445 176 F N 2.010 121.910 119.950 -0.082 0.000 2.872 176 F HA 0.092 4.577 4.527 -0.070 0.000 0.365 176 F C -0.086 175.670 175.800 -0.074 0.000 1.296 176 F CA -0.566 57.381 58.000 -0.088 0.000 1.199 176 F CB 0.492 39.400 39.000 -0.154 0.000 1.687 176 F HN 0.088 nan 8.300 nan 0.000 0.604 177 T N -1.110 113.348 114.554 -0.160 0.000 2.927 177 T HA 0.355 4.656 4.350 -0.082 0.000 0.281 177 T C 0.380 174.969 174.700 -0.186 0.000 0.998 177 T CA -0.352 61.665 62.100 -0.138 0.000 1.019 177 T CB 1.219 70.047 68.868 -0.067 0.000 1.061 177 T HN 0.469 nan 8.240 nan 0.000 0.518 178 N N -1.291 117.353 118.700 -0.093 0.000 2.725 178 N HA -0.182 4.508 4.740 -0.082 0.000 0.249 178 N C -1.014 174.461 175.510 -0.058 0.000 1.103 178 N CA 0.539 53.553 53.050 -0.060 0.000 0.707 178 N CB -1.818 36.632 38.487 -0.062 0.000 1.043 178 N HN 0.643 nan 8.380 nan 0.000 0.553 179 F N 1.331 121.168 119.950 -0.188 0.000 2.404 179 F HA 0.363 4.846 4.527 -0.074 0.000 0.345 179 F C 0.223 176.099 175.800 0.126 0.000 1.110 179 F CA -1.058 56.884 58.000 -0.096 0.000 1.130 179 F CB 0.847 39.772 39.000 -0.126 0.000 1.129 179 F HN -0.042 nan 8.300 nan 0.000 0.500 180 D N 8.401 128.390 120.400 -0.686 0.000 2.412 180 D HA 0.262 4.852 4.640 -0.082 0.000 0.224 180 D C -1.732 174.291 176.300 -0.462 0.000 1.093 180 D CA -2.424 51.360 54.000 -0.359 0.000 0.850 180 D CB 1.649 42.302 40.800 -0.246 0.000 1.046 180 D HN 0.299 nan 8.370 nan 0.000 0.507 181 P HA -0.079 nan 4.420 nan 0.000 0.226 181 P C 1.020 178.379 177.300 0.098 0.000 1.153 181 P CA 0.398 63.575 63.100 0.127 0.000 0.777 181 P CB 0.436 32.146 31.700 0.018 0.000 0.794 182 R N -0.180 120.383 120.500 0.105 0.000 2.241 182 R HA -0.010 4.281 4.340 -0.082 0.000 0.224 182 R C 2.424 178.743 176.300 0.032 0.000 1.101 182 R CA 1.192 57.358 56.100 0.109 0.000 0.995 182 R CB -0.945 29.400 30.300 0.074 0.000 0.870 182 R HN 0.244 nan 8.270 nan 0.000 0.463 183 G N 0.189 108.975 108.800 -0.023 0.000 2.776 183 G HA2 -0.090 3.821 3.960 -0.082 0.000 0.209 183 G HA3 -0.090 3.821 3.960 -0.082 0.000 0.209 183 G C 1.151 176.090 174.900 0.065 0.000 1.145 183 G CA 0.104 45.202 45.100 -0.004 0.000 0.791 183 G HN 0.179 nan 8.290 nan 0.000 0.530 184 L N -0.136 121.134 121.223 0.078 0.000 2.616 184 L HA 0.382 4.673 4.340 -0.082 0.000 0.229 184 L C 0.541 177.442 176.870 0.052 0.000 1.110 184 L CA -0.195 54.699 54.840 0.090 0.000 0.884 184 L CB 0.129 42.219 42.059 0.051 0.000 1.115 184 L HN 0.055 nan 8.230 nan 0.000 0.481 185 L N 1.847 123.094 121.223 0.039 0.000 2.371 185 L HA 0.300 4.591 4.340 -0.082 0.000 0.272 185 L C -1.769 175.105 176.870 0.008 0.000 1.124 185 L CA -1.710 53.139 54.840 0.015 0.000 0.816 185 L CB 0.417 42.475 42.059 -0.002 0.000 1.129 185 L HN -0.137 nan 8.230 nan 0.000 0.448 186 P HA 0.086 nan 4.420 nan 0.000 0.279 186 P C -0.154 177.134 177.300 -0.021 0.000 1.282 186 P CA -0.501 62.595 63.100 -0.006 0.000 0.788 186 P CB 0.599 32.292 31.700 -0.013 0.000 1.139 187 E N -1.076 119.109 120.200 -0.025 0.000 2.158 187 E HA -0.008 4.293 4.350 -0.082 0.000 0.191 187 E C 0.725 177.297 176.600 -0.046 0.000 0.982 187 E CA 0.201 56.582 56.400 -0.032 0.000 0.823 187 E CB -0.201 29.483 29.700 -0.027 0.000 0.766 187 E HN 0.228 nan 8.360 nan 0.000 0.468 188 S N 0.131 115.795 115.700 -0.060 0.000 2.541 188 S HA 0.313 4.734 4.470 -0.082 0.000 0.283 188 S C 0.357 174.913 174.600 -0.074 0.000 1.196 188 S CA -0.780 57.372 58.200 -0.080 0.000 1.062 188 S CB 0.943 64.070 63.200 -0.122 0.000 1.009 188 S HN 0.312 nan 8.310 nan 0.000 0.502 189 L N 2.770 123.960 121.223 -0.055 0.000 2.818 189 L HA 0.312 4.603 4.340 -0.082 0.000 0.243 189 L C -0.238 176.673 176.870 0.068 0.000 1.185 189 L CA -0.282 54.550 54.840 -0.013 0.000 0.988 189 L CB -0.043 42.006 42.059 -0.016 0.000 1.292 189 L HN 0.539 nan 8.230 nan 0.000 0.519 190 D N 1.161 121.525 120.400 -0.059 0.000 2.443 190 D HA 0.239 4.830 4.640 -0.082 0.000 0.239 190 D C -0.411 175.839 176.300 -0.083 0.000 1.136 190 D CA 0.733 54.652 54.000 -0.135 0.000 0.879 190 D CB 0.666 41.180 40.800 -0.477 0.000 1.195 190 D HN 0.129 nan 8.370 nan 0.000 0.443 191 Y N -1.639 118.626 120.300 -0.058 0.000 2.670 191 Y HA 0.620 5.121 4.550 -0.081 0.000 0.334 191 Y C -1.504 174.382 175.900 -0.023 0.000 1.185 191 Y CA -1.460 56.588 58.100 -0.086 0.000 1.053 191 Y CB 1.045 39.498 38.460 -0.012 0.000 1.298 191 Y HN 0.228 nan 8.280 nan 0.000 0.459 192 W N 0.645 122.209 121.300 0.441 0.000 2.639 192 W HA 0.653 5.263 4.660 -0.083 0.000 0.347 192 W C -0.783 175.980 176.519 0.406 0.000 1.067 192 W CA -0.766 56.762 57.345 0.306 0.000 1.218 192 W CB 2.305 31.918 29.460 0.255 0.000 1.393 192 W HN 0.709 nan 8.180 nan 0.000 0.557 193 T N 2.357 117.255 114.554 0.574 0.000 2.933 193 T HA 0.653 4.954 4.350 -0.082 0.000 0.305 193 T C -1.750 173.200 174.700 0.417 0.000 1.092 193 T CA -0.233 62.127 62.100 0.433 0.000 1.008 193 T CB 1.326 70.404 68.868 0.350 0.000 1.102 193 T HN 0.322 nan 8.240 nan 0.000 0.469 194 Y N 1.461 121.897 120.300 0.227 0.000 2.624 194 Y HA 0.759 5.260 4.550 -0.083 0.000 0.334 194 Y C -3.393 172.638 175.900 0.219 0.000 1.155 194 Y CA -2.660 55.551 58.100 0.185 0.000 1.046 194 Y CB 0.454 39.006 38.460 0.152 0.000 1.316 194 Y HN 0.412 nan 8.280 nan 0.000 0.457 195 P HA 0.563 nan 4.420 nan 0.000 0.285 195 P C -0.314 177.070 177.300 0.140 0.000 1.259 195 P CA 0.280 63.423 63.100 0.072 0.000 0.794 195 P CB 1.722 33.498 31.700 0.127 0.000 0.940 196 G N 0.930 109.810 108.800 0.132 0.000 3.003 196 G HA2 0.668 4.579 3.960 -0.082 0.000 0.243 196 G HA3 0.668 4.579 3.960 -0.082 0.000 0.243 196 G C -1.068 174.011 174.900 0.298 0.000 1.176 196 G CA -0.365 44.934 45.100 0.331 0.000 0.812 196 G HN 0.595 nan 8.290 nan 0.000 0.584 197 S N -1.541 114.410 115.700 0.418 0.000 2.720 197 S HA 0.714 5.135 4.470 -0.082 0.000 0.287 197 S C -0.663 174.154 174.600 0.362 0.000 1.168 197 S CA -0.792 57.575 58.200 0.278 0.000 0.832 197 S CB 0.959 64.272 63.200 0.188 0.000 1.166 197 S HN 0.639 nan 8.310 nan 0.000 0.493 198 L N 1.546 122.877 121.223 0.179 0.000 2.439 198 L HA 0.299 4.590 4.340 -0.082 0.000 0.269 198 L C 1.691 178.673 176.870 0.187 0.000 1.179 198 L CA -0.034 54.904 54.840 0.163 0.000 0.828 198 L CB 0.688 42.753 42.059 0.009 0.000 1.106 198 L HN 1.088 nan 8.230 nan 0.000 0.467 199 T N -3.366 111.341 114.554 0.256 0.000 3.107 199 T HA 0.066 4.367 4.350 -0.082 0.000 0.249 199 T C 0.538 175.343 174.700 0.174 0.000 1.096 199 T CA 0.103 62.340 62.100 0.229 0.000 1.012 199 T CB -0.366 68.644 68.868 0.236 0.000 0.977 199 T HN 0.741 nan 8.240 nan 0.000 0.527 200 T N -1.262 113.231 114.554 -0.101 0.000 2.906 200 T HA 0.634 4.935 4.350 -0.082 0.000 0.295 200 T C -3.400 170.694 174.700 -1.009 0.000 1.075 200 T CA -2.467 59.220 62.100 -0.688 0.000 1.005 200 T CB 1.800 70.351 68.868 -0.528 0.000 1.136 200 T HN -0.244 nan 8.240 nan 0.000 0.498 201 P HA 0.161 nan 4.420 nan 0.000 0.266 201 P C -1.857 174.769 177.300 -1.124 0.000 1.193 201 P CA -0.931 61.070 63.100 -1.831 0.000 0.770 201 P CB -0.050 29.922 31.700 -2.880 0.000 0.836 202 P HA -0.005 nan 4.420 nan 0.000 0.231 202 P C 0.220 177.261 177.300 -0.432 0.000 1.158 202 P CA 0.573 63.281 63.100 -0.652 0.000 0.763 202 P CB -0.179 31.391 31.700 -0.217 0.000 0.805 203 L N -3.709 117.276 121.223 -0.396 0.000 4.040 203 L HA -0.211 4.080 4.340 -0.082 0.000 0.410 203 L C 0.013 176.852 176.870 -0.051 0.000 1.187 203 L CA -0.115 54.619 54.840 -0.176 0.000 0.956 203 L CB -2.320 39.661 42.059 -0.130 0.000 2.022 203 L HN 0.083 nan 8.230 nan 0.000 0.897 204 L N 0.821 122.009 121.223 -0.059 0.000 2.525 204 L HA -0.010 4.281 4.340 -0.082 0.000 0.278 204 L C 1.228 178.112 176.870 0.023 0.000 1.218 204 L CA 0.512 55.343 54.840 -0.014 0.000 0.878 204 L CB 0.147 42.187 42.059 -0.032 0.000 1.127 204 L HN 0.165 nan 8.230 nan 0.000 0.492 205 E N 2.663 122.885 120.200 0.036 0.000 2.028 205 E HA 0.096 4.396 4.350 -0.082 0.000 0.275 205 E C 0.115 176.739 176.600 0.040 0.000 1.171 205 E CA -0.245 56.191 56.400 0.061 0.000 1.186 205 E CB 0.090 29.832 29.700 0.069 0.000 1.256 205 E HN 0.715 nan 8.360 nan 0.000 0.474 206 C N -1.220 118.095 119.300 0.026 0.000 3.240 206 C HA 0.426 4.837 4.460 -0.082 0.000 0.271 206 C C 0.338 175.327 174.990 -0.000 0.000 1.534 206 C CA -0.672 58.351 59.018 0.009 0.000 1.796 206 C CB -1.072 26.659 27.740 -0.014 0.000 2.892 206 C HN 0.150 nan 8.230 nan 0.000 0.566 207 V N 1.648 121.546 119.914 -0.027 0.000 2.459 207 V HA 0.499 4.570 4.120 -0.082 0.000 0.295 207 V C 0.093 176.069 176.094 -0.197 0.000 1.029 207 V CA 0.278 62.478 62.300 -0.168 0.000 0.874 207 V CB 1.820 33.420 31.823 -0.373 0.000 0.985 207 V HN 0.436 nan 8.190 nan 0.000 0.438 208 T N 4.358 118.757 114.554 -0.259 0.000 2.753 208 T HA 0.321 4.622 4.350 -0.082 0.000 0.297 208 T C -0.593 173.884 174.700 -0.372 0.000 0.981 208 T CA -0.045 61.916 62.100 -0.233 0.000 0.956 208 T CB 0.119 68.868 68.868 -0.198 0.000 0.936 208 T HN 0.567 nan 8.240 nan 0.000 0.463 209 W N 3.799 124.877 121.300 -0.369 0.000 2.316 209 W HA 0.559 5.168 4.660 -0.086 0.000 0.311 209 W C -0.008 176.379 176.519 -0.220 0.000 1.217 209 W CA -0.746 56.383 57.345 -0.360 0.000 1.199 209 W CB 0.571 29.642 29.460 -0.648 0.000 1.202 209 W HN 0.454 nan 8.180 nan 0.000 0.528 210 I N 4.925 125.540 120.570 0.074 0.000 2.466 210 I HA 0.194 4.315 4.170 -0.082 0.000 0.279 210 I C -0.806 175.382 176.117 0.118 0.000 1.033 210 I CA -0.866 60.442 61.300 0.014 0.000 1.123 210 I CB 0.801 38.636 38.000 -0.274 0.000 1.237 210 I HN -0.084 nan 8.210 nan 0.000 0.460 211 V N 6.805 126.866 119.914 0.246 0.000 2.370 211 V HA 0.370 4.441 4.120 -0.082 0.000 0.279 211 V C 0.392 176.632 176.094 0.244 0.000 1.029 211 V CA -0.595 61.818 62.300 0.188 0.000 0.870 211 V CB 1.654 33.595 31.823 0.197 0.000 0.984 211 V HN 0.501 nan 8.190 nan 0.000 0.451 212 L N 4.334 125.597 121.223 0.066 0.000 2.426 212 L HA 0.258 4.549 4.340 -0.082 0.000 0.271 212 L C 1.670 178.567 176.870 0.044 0.000 1.169 212 L CA 0.020 54.876 54.840 0.026 0.000 0.836 212 L CB 0.563 42.606 42.059 -0.026 0.000 1.112 212 L HN 0.715 nan 8.230 nan 0.000 0.465 213 K N 2.317 122.582 120.400 -0.225 0.000 2.062 213 K HA -0.084 4.187 4.320 -0.082 0.000 0.205 213 K C 0.685 177.262 176.600 -0.039 0.000 1.051 213 K CA 0.908 56.976 56.287 -0.365 0.000 0.941 213 K CB 0.228 32.187 32.500 -0.902 0.000 0.719 213 K HN 0.622 nan 8.250 nan 0.000 0.440 214 E N 2.491 122.639 120.200 -0.086 0.000 2.152 214 E HA 0.150 4.451 4.350 -0.082 0.000 0.285 214 E C -2.373 174.245 176.600 0.030 0.000 1.043 214 E CA -2.516 53.867 56.400 -0.028 0.000 0.839 214 E CB 1.003 30.658 29.700 -0.074 0.000 1.069 214 E HN 0.145 nan 8.360 nan 0.000 0.399 215 P HA 0.185 nan 4.420 nan 0.000 0.278 215 P C -0.198 177.129 177.300 0.045 0.000 1.258 215 P CA -0.362 62.759 63.100 0.034 0.000 0.811 215 P CB 0.931 32.591 31.700 -0.067 0.000 1.063 216 I N -1.605 119.001 120.570 0.060 0.000 2.577 216 I HA 0.565 4.686 4.170 -0.082 0.000 0.305 216 I C 0.004 176.169 176.117 0.080 0.000 0.986 216 I CA -0.898 60.442 61.300 0.066 0.000 1.189 216 I CB 1.722 39.770 38.000 0.079 0.000 1.355 216 I HN 0.244 nan 8.210 nan 0.000 0.476 217 S N 4.223 119.963 115.700 0.067 0.000 2.509 217 S HA 0.798 5.219 4.470 -0.082 0.000 0.297 217 S C -0.309 174.317 174.600 0.044 0.000 1.118 217 S CA -0.597 57.640 58.200 0.062 0.000 1.074 217 S CB 1.627 64.857 63.200 0.051 0.000 1.038 217 S HN 0.937 nan 8.310 nan 0.000 0.498 218 V N -0.292 119.635 119.914 0.022 0.000 2.914 218 V HA 0.893 4.963 4.120 -0.082 0.000 0.314 218 V C 0.097 176.165 176.094 -0.044 0.000 1.084 218 V CA -0.792 61.495 62.300 -0.022 0.000 0.963 218 V CB 1.312 33.088 31.823 -0.078 0.000 1.025 218 V HN 1.162 nan 8.190 nan 0.000 0.432 219 S N 1.340 117.003 115.700 -0.061 0.000 2.614 219 S HA 0.275 4.696 4.470 -0.082 0.000 0.265 219 S C 1.390 175.936 174.600 -0.090 0.000 1.303 219 S CA 0.435 58.600 58.200 -0.058 0.000 1.000 219 S CB 1.222 64.394 63.200 -0.046 0.000 0.935 219 S HN 1.471 nan 8.310 nan 0.000 0.551 220 S N 0.813 116.474 115.700 -0.064 0.000 2.370 220 S HA -0.172 4.249 4.470 -0.082 0.000 0.226 220 S C 1.581 176.126 174.600 -0.092 0.000 1.033 220 S CA 1.848 60.008 58.200 -0.067 0.000 1.011 220 S CB -0.880 62.298 63.200 -0.037 0.000 0.852 220 S HN 0.803 nan 8.310 nan 0.000 0.457 221 E N 1.083 121.235 120.200 -0.080 0.000 2.110 221 E HA -0.122 4.179 4.350 -0.082 0.000 0.193 221 E C 2.378 178.899 176.600 -0.132 0.000 0.988 221 E CA 1.329 57.679 56.400 -0.083 0.000 0.804 221 E CB -0.257 29.409 29.700 -0.057 0.000 0.745 221 E HN 0.634 nan 8.360 nan 0.000 0.458 222 Q N -0.013 119.687 119.800 -0.168 0.000 2.046 222 Q HA -0.106 4.185 4.340 -0.082 0.000 0.200 222 Q C 2.270 177.970 176.000 -0.500 0.000 0.975 222 Q CA 1.373 57.020 55.803 -0.260 0.000 0.836 222 Q CB -0.056 28.544 28.738 -0.230 0.000 0.896 222 Q HN 0.175 nan 8.270 nan 0.000 0.428 223 V N 1.077 120.696 119.914 -0.492 0.000 2.515 223 V HA -0.219 3.852 4.120 -0.082 0.000 0.250 223 V C 2.190 178.054 176.094 -0.383 0.000 1.058 223 V CA 0.989 62.909 62.300 -0.632 0.000 1.064 223 V CB -0.398 31.214 31.823 -0.351 0.000 0.675 223 V HN 0.383 nan 8.190 nan 0.000 0.461 224 L N 0.267 121.363 121.223 -0.212 0.000 2.043 224 L HA -0.203 4.088 4.340 -0.082 0.000 0.212 224 L C 2.465 179.279 176.870 -0.092 0.000 1.075 224 L CA 2.053 56.830 54.840 -0.104 0.000 0.752 224 L CB -1.150 40.866 42.059 -0.071 0.000 0.891 224 L HN 0.391 nan 8.230 nan 0.000 0.432 225 K N -1.463 118.864 120.400 -0.122 0.000 2.147 225 K HA -0.183 4.088 4.320 -0.082 0.000 0.205 225 K C 2.016 178.598 176.600 -0.029 0.000 1.049 225 K CA 0.920 57.164 56.287 -0.072 0.000 0.936 225 K CB -0.189 32.266 32.500 -0.074 0.000 0.722 225 K HN 0.135 nan 8.250 nan 0.000 0.446 226 F N 1.602 121.304 119.950 -0.414 0.000 2.134 226 F HA -0.091 4.394 4.527 -0.070 0.000 0.299 226 F C 2.077 177.641 175.800 -0.393 0.000 1.097 226 F CA 1.074 58.646 58.000 -0.713 0.000 1.264 226 F CB -0.619 37.530 39.000 -1.419 0.000 1.001 226 F HN -0.048 nan 8.300 nan 0.000 0.479 227 R N 0.166 120.681 120.500 0.025 0.000 2.328 227 R HA -0.083 4.208 4.340 -0.082 0.000 0.207 227 R C 1.507 177.887 176.300 0.133 0.000 1.056 227 R CA 0.623 56.855 56.100 0.220 0.000 1.016 227 R CB -0.237 30.171 30.300 0.180 0.000 0.872 227 R HN 0.271 nan 8.270 nan 0.000 0.471 228 K N 0.319 120.751 120.400 0.053 0.000 2.404 228 K HA 0.155 4.426 4.320 -0.082 0.000 0.194 228 K C 0.305 176.908 176.600 0.006 0.000 1.023 228 K CA 0.004 56.303 56.287 0.021 0.000 1.094 228 K CB 0.364 32.859 32.500 -0.009 0.000 0.841 228 K HN 0.081 nan 8.250 nan 0.000 0.523 229 L N 1.014 122.252 121.223 0.025 0.000 2.466 229 L HA 0.111 4.402 4.340 -0.082 0.000 0.257 229 L C 0.116 176.967 176.870 -0.030 0.000 1.189 229 L CA -0.195 54.646 54.840 0.002 0.000 0.813 229 L CB 0.466 42.565 42.059 0.065 0.000 1.118 229 L HN 0.120 nan 8.230 nan 0.000 0.471 230 N N -0.555 118.116 118.700 -0.047 0.000 2.314 230 N HA 0.276 4.967 4.740 -0.082 0.000 0.304 230 N C -0.081 175.401 175.510 -0.047 0.000 1.073 230 N CA -0.692 52.326 53.050 -0.055 0.000 0.822 230 N CB 1.812 40.295 38.487 -0.006 0.000 1.280 230 N HN 0.354 nan 8.380 nan 0.000 0.489 231 F N 0.576 120.530 119.950 0.006 0.000 2.234 231 F HA -0.025 4.429 4.527 -0.120 0.000 0.296 231 F C 1.651 177.389 175.800 -0.104 0.000 1.089 231 F CA 0.312 58.281 58.000 -0.052 0.000 1.343 231 F CB -0.224 38.754 39.000 -0.036 0.000 1.040 231 F HN 0.498 nan 8.300 nan 0.000 0.498 232 N N 0.797 119.576 118.700 0.132 0.000 2.399 232 N HA 0.159 4.850 4.740 -0.082 0.000 0.250 232 N C 0.447 175.947 175.510 -0.017 0.000 1.272 232 N CA 0.387 53.450 53.050 0.023 0.000 0.928 232 N CB 0.747 39.248 38.487 0.025 0.000 1.158 232 N HN 0.118 nan 8.380 nan 0.000 0.463 233 G N -0.679 108.094 108.800 -0.046 0.000 2.547 233 G HA2 0.140 4.051 3.960 -0.082 0.000 0.291 233 G HA3 0.140 4.051 3.960 -0.082 0.000 0.291 233 G C -0.491 174.388 174.900 -0.036 0.000 1.211 233 G CA -0.600 44.470 45.100 -0.050 0.000 0.950 233 G HN 0.752 nan 8.290 nan 0.000 0.504 234 E N -0.874 119.305 120.200 -0.035 0.000 2.413 234 E HA 0.345 4.646 4.350 -0.082 0.000 0.263 234 E C 1.412 177.996 176.600 -0.027 0.000 1.015 234 E CA 1.033 57.417 56.400 -0.028 0.000 0.916 234 E CB 0.222 29.905 29.700 -0.028 0.000 0.947 234 E HN 0.947 nan 8.360 nan 0.000 0.440 235 G N 3.547 112.334 108.800 -0.021 0.000 2.320 235 G HA2 -0.316 3.595 3.960 -0.082 0.000 0.242 235 G HA3 -0.316 3.595 3.960 -0.082 0.000 0.242 235 G C 0.110 174.999 174.900 -0.019 0.000 1.033 235 G CA 0.445 45.533 45.100 -0.019 0.000 0.620 235 G HN 0.612 nan 8.290 nan 0.000 0.517 236 E N 1.576 121.763 120.200 -0.023 0.000 2.369 236 E HA 0.445 4.746 4.350 -0.082 0.000 0.255 236 E C -2.307 174.286 176.600 -0.010 0.000 1.172 236 E CA -1.627 54.760 56.400 -0.023 0.000 0.932 236 E CB 0.391 30.071 29.700 -0.034 0.000 1.040 236 E HN 0.182 nan 8.360 nan 0.000 0.454 237 P HA -0.029 nan 4.420 nan 0.000 0.268 237 P C -0.883 176.429 177.300 0.019 0.000 1.204 237 P CA 0.198 63.301 63.100 0.006 0.000 0.768 237 P CB 0.416 32.119 31.700 0.005 0.000 0.842 238 E N 2.429 122.644 120.200 0.025 0.000 2.351 238 E HA -0.006 4.295 4.350 -0.082 0.000 0.266 238 E C -0.504 176.136 176.600 0.067 0.000 1.031 238 E CA 0.107 56.531 56.400 0.039 0.000 0.911 238 E CB 0.241 29.959 29.700 0.030 0.000 0.986 238 E HN 0.318 nan 8.360 nan 0.000 0.446 239 E N 5.079 125.339 120.200 0.101 0.000 2.325 239 E HA 0.199 4.500 4.350 -0.082 0.000 0.248 239 E C -0.793 175.914 176.600 0.178 0.000 0.912 239 E CA -0.534 55.972 56.400 0.177 0.000 0.782 239 E CB 0.790 30.632 29.700 0.236 0.000 1.264 239 E HN 0.566 nan 8.360 nan 0.000 0.417 240 L N 3.908 125.200 121.223 0.115 0.000 2.525 240 L HA 0.080 4.371 4.340 -0.082 0.000 0.278 240 L C 0.806 177.560 176.870 -0.193 0.000 1.218 240 L CA 0.583 55.433 54.840 0.017 0.000 0.878 240 L CB 0.295 42.393 42.059 0.065 0.000 1.127 240 L HN 0.563 nan 8.230 nan 0.000 0.492 241 M N 6.255 125.578 119.600 -0.462 0.000 2.557 241 M HA 0.327 4.758 4.480 -0.082 0.000 0.328 241 M C -0.769 175.322 176.300 -0.349 0.000 1.423 241 M CA -0.332 54.293 55.300 -1.124 0.000 1.418 241 M CB -0.101 32.065 32.600 -0.725 0.000 1.381 241 M HN 0.453 nan 8.290 nan 0.000 0.467 242 V N 0.918 120.680 119.914 -0.252 0.000 3.114 242 V HA 0.569 4.640 4.120 -0.082 0.000 0.308 242 V C -0.403 175.682 176.094 -0.015 0.000 1.168 242 V CA -0.923 61.362 62.300 -0.025 0.000 1.015 242 V CB 1.959 33.898 31.823 0.194 0.000 1.050 242 V HN 0.745 nan 8.190 nan 0.000 0.433 243 D N 2.115 122.525 120.400 0.016 0.000 2.723 243 D HA -0.152 4.439 4.640 -0.082 0.000 0.236 243 D C 0.204 176.283 176.300 -0.369 0.000 1.138 243 D CA 1.358 55.386 54.000 0.047 0.000 0.676 243 D CB -0.929 39.897 40.800 0.043 0.000 1.069 243 D HN 1.065 nan 8.370 nan 0.000 0.430 244 N N 0.536 118.949 118.700 -0.479 0.000 3.052 244 N HA 0.080 4.771 4.740 -0.082 0.000 0.302 244 N C -0.058 175.066 175.510 -0.644 0.000 1.332 244 N CA -0.490 51.863 53.050 -1.162 0.000 1.129 244 N CB -0.487 37.542 38.487 -0.764 0.000 1.436 244 N HN 0.451 nan 8.380 nan 0.000 0.536 245 W N -0.617 120.504 121.300 -0.298 0.000 2.844 245 W HA 0.535 5.146 4.660 -0.083 0.000 0.340 245 W C -0.636 176.027 176.519 0.240 0.000 1.093 245 W CA -1.068 56.329 57.345 0.088 0.000 1.212 245 W CB 0.837 30.339 29.460 0.070 0.000 1.422 245 W HN -0.111 nan 8.180 nan 0.000 0.515 246 R N 4.005 124.783 120.500 0.463 0.000 2.312 246 R HA 0.405 4.696 4.340 -0.082 0.000 0.311 246 R C -2.130 174.346 176.300 0.293 0.000 1.004 246 R CA -1.566 54.671 56.100 0.229 0.000 0.902 246 R CB 1.543 31.968 30.300 0.207 0.000 1.073 246 R HN 0.169 nan 8.270 nan 0.000 0.457 247 P HA 0.041 nan 4.420 nan 0.000 0.272 247 P C -0.882 176.464 177.300 0.077 0.000 1.230 247 P CA -0.246 63.005 63.100 0.251 0.000 0.788 247 P CB 0.714 32.501 31.700 0.146 0.000 0.949 248 A N 2.676 125.520 122.820 0.039 0.000 2.540 248 A HA 0.063 4.334 4.320 -0.082 0.000 0.239 248 A C 0.584 178.139 177.584 -0.048 0.000 1.061 248 A CA 0.233 52.242 52.037 -0.046 0.000 0.758 248 A CB -0.430 18.534 19.000 -0.060 0.000 0.991 248 A HN 0.452 nan 8.150 nan 0.000 0.502 249 Q N 1.637 121.397 119.800 -0.066 0.000 2.204 249 Q HA 0.488 4.778 4.340 -0.082 0.000 0.254 249 Q C -2.348 173.618 176.000 -0.056 0.000 0.981 249 Q CA -1.986 53.788 55.803 -0.047 0.000 0.897 249 Q CB 0.589 29.313 28.738 -0.023 0.000 1.273 249 Q HN 0.640 nan 8.270 nan 0.000 0.464 250 P HA 0.012 nan 4.420 nan 0.000 0.271 250 P C 0.492 177.766 177.300 -0.042 0.000 1.216 250 P CA -0.221 62.853 63.100 -0.043 0.000 0.771 250 P CB 0.861 32.542 31.700 -0.031 0.000 0.864 251 L N 3.454 124.641 121.223 -0.059 0.000 2.141 251 L HA -0.126 4.165 4.340 -0.082 0.000 0.209 251 L C 1.430 178.290 176.870 -0.016 0.000 1.094 251 L CA 1.591 56.394 54.840 -0.063 0.000 0.763 251 L CB -0.843 41.163 42.059 -0.088 0.000 0.908 251 L HN 0.543 nan 8.230 nan 0.000 0.437 252 K N -1.015 119.378 120.400 -0.012 0.000 1.844 252 K HA -0.343 3.928 4.320 -0.082 0.000 0.160 252 K C 0.363 176.970 176.600 0.010 0.000 1.448 252 K CA 1.851 58.139 56.287 0.003 0.000 0.446 252 K CB -1.465 31.044 32.500 0.016 0.000 0.635 252 K HN 0.340 nan 8.250 nan 0.000 0.848 253 N N 2.241 120.956 118.700 0.024 0.000 3.091 253 N HA 0.119 4.810 4.740 -0.082 0.000 0.301 253 N C -0.605 174.931 175.510 0.044 0.000 1.325 253 N CA 0.084 53.151 53.050 0.029 0.000 1.143 253 N CB 0.252 38.757 38.487 0.030 0.000 1.450 253 N HN 0.155 nan 8.380 nan 0.000 0.542 254 R N 0.261 120.787 120.500 0.043 0.000 2.807 254 R HA 0.395 4.686 4.340 -0.082 0.000 0.276 254 R C -0.863 175.468 176.300 0.051 0.000 0.979 254 R CA -0.787 55.354 56.100 0.069 0.000 0.928 254 R CB 2.007 32.371 30.300 0.108 0.000 1.191 254 R HN 0.204 nan 8.270 nan 0.000 0.471 255 Q N 2.380 122.226 119.800 0.077 0.000 2.340 255 Q HA 0.418 4.709 4.340 -0.082 0.000 0.268 255 Q C -1.190 174.872 176.000 0.102 0.000 1.031 255 Q CA -0.631 55.209 55.803 0.062 0.000 0.804 255 Q CB 1.649 30.420 28.738 0.055 0.000 1.286 255 Q HN 0.551 nan 8.270 nan 0.000 0.448 256 I N 4.040 124.653 120.570 0.071 0.000 2.325 256 I HA 0.269 4.389 4.170 -0.082 0.000 0.291 256 I C -0.172 176.030 176.117 0.141 0.000 1.019 256 I CA -0.333 61.043 61.300 0.126 0.000 1.302 256 I CB 0.998 39.007 38.000 0.015 0.000 1.401 256 I HN 0.424 nan 8.210 nan 0.000 0.485 257 K N 5.085 125.598 120.400 0.188 0.000 2.098 257 K HA 0.802 5.073 4.320 -0.082 0.000 0.258 257 K C -0.546 176.152 176.600 0.163 0.000 0.973 257 K CA -0.674 55.691 56.287 0.130 0.000 0.898 257 K CB 1.930 34.485 32.500 0.091 0.000 1.057 257 K HN 0.660 nan 8.250 nan 0.000 0.447 258 A N 0.511 123.339 122.820 0.014 0.000 2.374 258 A HA 0.321 4.591 4.320 -0.082 0.000 0.317 258 A C 0.452 177.849 177.584 -0.313 0.000 1.094 258 A CA -0.702 51.203 52.037 -0.219 0.000 0.765 258 A CB 1.227 19.929 19.000 -0.497 0.000 1.268 258 A HN 0.748 nan 8.150 nan 0.000 0.438 259 S N 0.336 115.742 115.700 -0.490 0.000 2.575 259 S HA 0.345 4.765 4.470 -0.082 0.000 0.215 259 S C 0.082 174.713 174.600 0.053 0.000 0.966 259 S CA 0.163 58.140 58.200 -0.371 0.000 0.911 259 S CB -0.781 61.842 63.200 -0.962 0.000 0.780 259 S HN 1.145 nan 8.310 nan 0.000 0.514 260 F N -0.346 119.587 119.950 -0.028 0.000 2.603 260 F HA 0.842 5.320 4.527 -0.082 0.000 0.317 260 F C -0.505 175.115 175.800 -0.300 0.000 1.066 260 F CA -1.610 56.322 58.000 -0.114 0.000 0.941 260 F CB 1.216 40.086 39.000 -0.216 0.000 1.291 260 F HN -0.123 nan 8.300 nan 0.000 0.472 261 K N 0.000 120.072 120.400 -0.547 0.000 2.780 261 K HA 0.000 4.271 4.320 -0.082 0.000 0.191 261 K CA 0.000 55.862 56.287 -0.709 0.000 0.838 261 K CB 0.000 31.870 32.500 -1.051 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543