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 3iqk_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG AAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.305 175.328 -0.038 0.000 0.993 4 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 4 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 5 W N 1.445 122.774 121.300 0.049 0.000 2.126 5 W HA 0.671 5.366 4.660 0.059 0.000 0.346 5 W C -0.149 176.326 176.519 -0.074 0.000 1.279 5 W CA 0.186 57.529 57.345 -0.004 0.000 1.259 5 W CB 0.548 29.867 29.460 -0.235 0.000 1.133 5 W HN 0.302 nan 8.180 nan 0.000 0.592 6 G N 0.838 109.769 108.800 0.219 0.000 2.677 6 G HA2 0.380 4.353 3.960 0.021 0.000 0.283 6 G HA3 0.380 4.353 3.960 0.021 0.000 0.283 6 G C -1.831 173.019 174.900 -0.082 0.000 1.221 6 G CA -0.691 44.305 45.100 -0.173 0.000 0.851 6 G HN 0.456 nan 8.290 nan 0.000 0.504 7 Y N 0.684 120.947 120.300 -0.061 0.000 2.641 7 Y HA 0.455 5.009 4.550 0.008 0.000 0.248 7 Y C 1.525 177.353 175.900 -0.119 0.000 1.170 7 Y CA -0.201 57.873 58.100 -0.044 0.000 1.201 7 Y CB 1.036 39.459 38.460 -0.063 0.000 1.232 7 Y HN 0.656 nan 8.280 nan 0.000 0.537 8 G N 0.670 109.456 108.800 -0.024 0.000 2.580 8 G HA2 0.153 4.125 3.960 0.021 0.000 0.278 8 G HA3 0.153 4.125 3.960 0.021 0.000 0.278 8 G C 0.922 175.767 174.900 -0.091 0.000 1.212 8 G CA -0.522 44.553 45.100 -0.042 0.000 0.939 8 G HN 0.123 nan 8.290 nan 0.000 0.513 9 K N -0.396 119.874 120.400 -0.217 0.000 2.147 9 K HA -0.148 4.184 4.320 0.021 0.000 0.205 9 K C 1.376 177.830 176.600 -0.244 0.000 1.049 9 K CA 1.474 57.588 56.287 -0.288 0.000 0.936 9 K CB -0.388 31.829 32.500 -0.472 0.000 0.722 9 K HN 0.654 nan 8.250 nan 0.000 0.446 10 H N 1.110 120.167 119.070 -0.022 0.000 2.544 10 H HA 0.072 4.638 4.556 0.018 0.000 0.269 10 H C 0.612 175.677 175.328 -0.438 0.000 0.970 10 H CA 1.074 57.022 56.048 -0.168 0.000 1.219 10 H CB 0.103 29.790 29.762 -0.125 0.000 1.421 10 H HN 0.491 nan 8.280 nan 0.000 0.555 11 N N 0.083 118.722 118.700 -0.101 0.000 2.232 11 N HA 0.088 4.840 4.740 0.021 0.000 0.240 11 N C 0.701 176.345 175.510 0.223 0.000 1.307 11 N CA 0.053 53.096 53.050 -0.013 0.000 0.859 11 N CB -0.022 38.492 38.487 0.045 0.000 1.260 11 N HN 0.072 nan 8.380 nan 0.000 0.501 12 G N 1.072 109.954 108.800 0.135 0.000 2.535 12 G HA2 0.350 4.322 3.960 0.021 0.000 0.282 12 G HA3 0.350 4.322 3.960 0.021 0.000 0.282 12 G C -1.551 172.978 174.900 -0.617 0.000 1.350 12 G CA -1.311 43.740 45.100 -0.081 0.000 1.039 12 G HN -0.097 nan 8.290 nan 0.000 0.509 13 P HA -0.114 nan 4.420 nan 0.000 0.217 13 P C 1.534 178.360 177.300 -0.790 0.000 1.148 13 P CA 1.079 63.149 63.100 -1.717 0.000 0.834 13 P CB 0.247 31.280 31.700 -1.113 0.000 0.783 14 E N -1.902 118.035 120.200 -0.437 0.000 2.347 14 E HA -0.138 4.224 4.350 0.021 0.000 0.196 14 E C 1.531 178.038 176.600 -0.154 0.000 1.008 14 E CA 0.891 57.130 56.400 -0.267 0.000 0.852 14 E CB -0.490 29.034 29.700 -0.294 0.000 0.783 14 E HN 0.565 nan 8.360 nan 0.000 0.505 15 H N -1.895 117.156 119.070 -0.032 0.000 2.595 15 H HA 0.010 4.579 4.556 0.022 0.000 0.265 15 H C 1.367 176.815 175.328 0.201 0.000 0.953 15 H CA 0.023 56.128 56.048 0.095 0.000 1.197 15 H CB 0.181 30.008 29.762 0.107 0.000 1.438 15 H HN 0.214 nan 8.280 nan 0.000 0.531 16 W N 1.874 123.291 121.300 0.194 0.000 2.374 16 W HA -0.134 4.539 4.660 0.022 0.000 0.288 16 W C 2.374 178.997 176.519 0.173 0.000 1.218 16 W CA 1.336 58.787 57.345 0.178 0.000 1.245 16 W CB -1.192 28.300 29.460 0.053 0.000 1.126 16 W HN 0.570 nan 8.180 nan 0.000 0.545 17 H N -0.881 118.369 119.070 0.300 0.000 2.518 17 H HA -0.011 4.558 4.556 0.021 0.000 0.289 17 H C 1.773 177.181 175.328 0.133 0.000 1.051 17 H CA 1.731 57.895 56.048 0.193 0.000 1.280 17 H CB -0.527 29.296 29.762 0.102 0.000 1.380 17 H HN 0.029 nan 8.280 nan 0.000 0.566 18 K N 0.033 120.129 120.400 -0.507 0.000 2.103 18 K HA -0.087 4.245 4.320 0.021 0.000 0.204 18 K C 1.053 177.544 176.600 -0.183 0.000 1.052 18 K CA 1.365 57.444 56.287 -0.346 0.000 0.945 18 K CB 0.208 32.535 32.500 -0.289 0.000 0.722 18 K HN 0.348 nan 8.250 nan 0.000 0.443 19 D N -0.811 119.478 120.400 -0.184 0.000 2.327 19 D HA 0.043 4.695 4.640 0.021 0.000 0.205 19 D C -0.386 175.453 176.300 -0.768 0.000 0.989 19 D CA 0.641 54.355 54.000 -0.476 0.000 0.873 19 D CB 0.449 40.858 40.800 -0.652 0.000 0.955 19 D HN 0.016 nan 8.370 nan 0.000 0.515 20 F N 0.763 120.703 119.950 -0.016 0.000 2.686 20 F HA 0.278 4.816 4.527 0.019 0.000 0.365 20 F C -1.676 174.147 175.800 0.039 0.000 1.196 20 F CA -1.890 56.099 58.000 -0.019 0.000 1.198 20 F CB 1.841 40.795 39.000 -0.077 0.000 1.454 20 F HN -0.219 nan 8.300 nan 0.000 0.539 21 P HA -0.178 nan 4.420 nan 0.000 0.221 21 P C 1.878 179.261 177.300 0.138 0.000 1.145 21 P CA 1.011 64.191 63.100 0.133 0.000 0.795 21 P CB 0.584 32.327 31.700 0.072 0.000 0.775 22 I N 0.433 121.083 120.570 0.134 0.000 2.850 22 I HA -0.147 4.035 4.170 0.021 0.000 0.266 22 I C 2.112 178.303 176.117 0.123 0.000 1.257 22 I CA 0.376 61.743 61.300 0.111 0.000 1.465 22 I CB -0.972 37.084 38.000 0.093 0.000 1.091 22 I HN -0.136 nan 8.210 nan 0.000 0.467 23 A N -0.147 122.775 122.820 0.171 0.000 2.084 23 A HA -0.216 4.116 4.320 0.021 0.000 0.221 23 A C 2.071 179.725 177.584 0.117 0.000 1.161 23 A CA 1.556 53.699 52.037 0.177 0.000 0.653 23 A CB -0.495 18.671 19.000 0.277 0.000 0.802 23 A HN 0.514 nan 8.150 nan 0.000 0.457 24 K N -0.193 120.265 120.400 0.097 0.000 2.498 24 K HA 0.238 4.570 4.320 0.021 0.000 0.207 24 K C 0.931 177.559 176.600 0.046 0.000 1.033 24 K CA 0.096 56.410 56.287 0.046 0.000 1.138 24 K CB 0.543 33.052 32.500 0.015 0.000 0.860 24 K HN 0.388 nan 8.250 nan 0.000 0.490 25 G N 0.904 109.742 108.800 0.063 0.000 2.553 25 G HA2 -0.023 3.949 3.960 0.021 0.000 0.278 25 G HA3 -0.023 3.949 3.960 0.021 0.000 0.278 25 G C 0.499 175.433 174.900 0.056 0.000 1.349 25 G CA -0.343 44.792 45.100 0.058 0.000 1.037 25 G HN 0.076 nan 8.290 nan 0.000 0.508 26 E N -0.591 119.644 120.200 0.058 0.000 2.478 26 E HA -0.001 4.361 4.350 0.021 0.000 0.194 26 E C 1.170 177.818 176.600 0.081 0.000 1.045 26 E CA 0.272 56.707 56.400 0.059 0.000 0.868 26 E CB 0.322 30.053 29.700 0.051 0.000 0.885 26 E HN 0.636 nan 8.360 nan 0.000 0.505 27 R N 0.343 120.903 120.500 0.101 0.000 2.647 27 R HA 0.269 4.622 4.340 0.021 0.000 0.295 27 R C -0.097 176.308 176.300 0.175 0.000 1.267 27 R CA -0.403 55.785 56.100 0.147 0.000 1.386 27 R CB 0.320 30.706 30.300 0.143 0.000 1.309 27 R HN -0.225 nan 8.270 nan 0.000 0.692 28 Q N 0.875 120.764 119.800 0.148 0.000 2.260 28 Q HA 0.418 4.770 4.340 0.021 0.000 0.242 28 Q C -0.432 175.671 176.000 0.171 0.000 0.932 28 Q CA -0.170 55.721 55.803 0.147 0.000 0.891 28 Q CB 2.125 30.924 28.738 0.101 0.000 1.222 28 Q HN 0.316 nan 8.270 nan 0.000 0.453 29 S N 1.952 117.750 115.700 0.162 0.000 2.600 29 S HA 0.652 5.134 4.470 0.021 0.000 0.300 29 S C -2.361 172.223 174.600 -0.027 0.000 1.087 29 S CA -1.139 57.104 58.200 0.071 0.000 0.965 29 S CB 2.064 65.333 63.200 0.115 0.000 1.089 29 S HN 0.443 nan 8.310 nan 0.000 0.496 30 P HA 0.467 nan 4.420 nan 0.000 0.282 30 P C -0.932 176.201 177.300 -0.280 0.000 1.287 30 P CA -0.442 62.323 63.100 -0.558 0.000 0.792 30 P CB 0.540 31.747 31.700 -0.823 0.000 1.163 31 V N -4.112 115.634 119.914 -0.281 0.000 3.102 31 V HA 0.543 4.675 4.120 0.021 0.000 0.312 31 V C -0.623 175.397 176.094 -0.124 0.000 1.135 31 V CA -1.123 61.059 62.300 -0.197 0.000 1.022 31 V CB 1.455 33.069 31.823 -0.348 0.000 1.056 31 V HN 0.390 nan 8.190 nan 0.000 0.436 32 D N 1.273 121.600 120.400 -0.122 0.000 2.351 32 D HA 0.380 5.032 4.640 0.021 0.000 0.251 32 D C -0.292 175.903 176.300 -0.175 0.000 1.137 32 D CA 0.045 53.978 54.000 -0.111 0.000 0.879 32 D CB 0.700 41.443 40.800 -0.094 0.000 1.181 32 D HN 0.626 nan 8.370 nan 0.000 0.448 33 I N 3.492 123.933 120.570 -0.215 0.000 2.291 33 I HA 0.120 4.303 4.170 0.021 0.000 0.290 33 I C 0.079 175.985 176.117 -0.351 0.000 1.050 33 I CA -0.586 60.486 61.300 -0.380 0.000 1.245 33 I CB 0.936 38.548 38.000 -0.645 0.000 1.405 33 I HN 0.335 nan 8.210 nan 0.000 0.478 34 D N 5.375 125.626 120.400 -0.248 0.000 2.365 34 D HA 0.025 4.678 4.640 0.021 0.000 0.237 34 D C 1.439 177.624 176.300 -0.193 0.000 1.190 34 D CA -0.159 53.749 54.000 -0.153 0.000 0.867 34 D CB 1.261 42.028 40.800 -0.056 0.000 1.050 34 D HN 0.658 nan 8.370 nan 0.000 0.491 35 T N 1.189 115.576 114.554 -0.278 0.000 2.962 35 T HA -0.165 4.197 4.350 0.021 0.000 0.270 35 T C 1.178 175.751 174.700 -0.213 0.000 1.088 35 T CA 1.100 63.061 62.100 -0.233 0.000 1.127 35 T CB -0.393 68.361 68.868 -0.190 0.000 0.883 35 T HN 0.492 nan 8.240 nan 0.000 0.493 36 H N 1.011 120.096 119.070 0.024 0.000 2.539 36 H HA 0.249 4.818 4.556 0.021 0.000 0.267 36 H C 2.098 177.433 175.328 0.013 0.000 0.982 36 H CA 1.060 57.123 56.048 0.026 0.000 1.146 36 H CB 0.238 30.009 29.762 0.014 0.000 1.382 36 H HN 0.627 nan 8.280 nan 0.000 0.577 37 T N -3.064 111.536 114.554 0.078 0.000 2.975 37 T HA 0.425 4.787 4.350 0.021 0.000 0.261 37 T C 1.144 175.861 174.700 0.027 0.000 0.984 37 T CA -0.013 62.115 62.100 0.046 0.000 0.911 37 T CB 0.038 68.922 68.868 0.026 0.000 1.127 37 T HN 0.275 nan 8.240 nan 0.000 0.514 38 A N 1.664 124.494 122.820 0.017 0.000 2.498 38 A HA 0.505 4.838 4.320 0.021 0.000 0.239 38 A C 0.216 177.835 177.584 0.058 0.000 1.068 38 A CA -0.170 51.899 52.037 0.053 0.000 0.766 38 A CB 0.164 19.234 19.000 0.116 0.000 1.003 38 A HN 0.487 nan 8.150 nan 0.000 0.497 39 K N 1.385 121.817 120.400 0.052 0.000 2.221 39 K HA 0.353 4.685 4.320 0.021 0.000 0.258 39 K C -1.119 175.489 176.600 0.014 0.000 0.944 39 K CA -0.677 55.630 56.287 0.034 0.000 0.823 39 K CB 0.975 33.487 32.500 0.021 0.000 1.113 39 K HN 0.675 nan 8.250 nan 0.000 0.431 40 Y N 3.033 123.259 120.300 -0.123 0.000 2.632 40 Y HA -0.014 4.548 4.550 0.020 0.000 0.329 40 Y C -0.463 175.380 175.900 -0.096 0.000 1.174 40 Y CA 0.264 58.264 58.100 -0.167 0.000 1.469 40 Y CB 0.466 38.824 38.460 -0.169 0.000 1.242 40 Y HN 0.504 nan 8.280 nan 0.000 0.540 41 D N 9.124 129.079 120.400 -0.742 0.000 2.461 41 D HA 0.275 4.927 4.640 0.021 0.000 0.240 41 D C -2.079 173.706 176.300 -0.859 0.000 1.094 41 D CA -2.418 51.208 54.000 -0.625 0.000 0.868 41 D CB 1.575 42.214 40.800 -0.267 0.000 1.062 41 D HN 0.358 nan 8.370 nan 0.000 0.530 42 P HA -0.107 nan 4.420 nan 0.000 0.228 42 P C 1.156 178.330 177.300 -0.210 0.000 1.151 42 P CA 0.598 63.415 63.100 -0.470 0.000 0.770 42 P CB 0.144 31.722 31.700 -0.204 0.000 0.786 43 S N -0.987 114.599 115.700 -0.190 0.000 2.461 43 S HA -0.020 4.462 4.470 0.021 0.000 0.228 43 S C 0.986 175.549 174.600 -0.062 0.000 1.005 43 S CA -0.031 58.113 58.200 -0.093 0.000 0.942 43 S CB -1.282 61.875 63.200 -0.072 0.000 0.776 43 S HN 0.042 nan 8.310 nan 0.000 0.514 44 L N 2.432 123.611 121.223 -0.075 0.000 2.525 44 L HA 0.152 4.504 4.340 0.021 0.000 0.278 44 L C 0.669 177.552 176.870 0.023 0.000 1.218 44 L CA 0.103 54.943 54.840 0.001 0.000 0.878 44 L CB 0.309 42.389 42.059 0.035 0.000 1.127 44 L HN 0.200 nan 8.230 nan 0.000 0.492 45 K N 3.463 123.886 120.400 0.039 0.000 2.090 45 K HA 0.394 4.727 4.320 0.021 0.000 0.250 45 K C -2.271 174.364 176.600 0.058 0.000 1.004 45 K CA -1.773 54.532 56.287 0.031 0.000 0.919 45 K CB 0.391 32.897 32.500 0.011 0.000 1.045 45 K HN 0.264 nan 8.250 nan 0.000 0.471 46 P HA -0.011 nan 4.420 nan 0.000 0.268 46 P C -0.657 176.662 177.300 0.031 0.000 1.205 46 P CA -0.347 62.783 63.100 0.051 0.000 0.771 46 P CB 0.348 32.060 31.700 0.020 0.000 0.858 47 L N 2.685 123.936 121.223 0.046 0.000 2.380 47 L HA 0.323 4.675 4.340 0.021 0.000 0.273 47 L C 0.237 177.050 176.870 -0.095 0.000 1.138 47 L CA 0.647 55.449 54.840 -0.064 0.000 0.832 47 L CB 0.436 42.435 42.059 -0.100 0.000 1.124 47 L HN 0.257 nan 8.230 nan 0.000 0.454 48 S N 4.233 119.849 115.700 -0.141 0.000 2.640 48 S HA 0.600 5.082 4.470 0.021 0.000 0.320 48 S C -1.045 173.425 174.600 -0.217 0.000 1.097 48 S CA -0.692 57.421 58.200 -0.145 0.000 1.092 48 S CB 0.723 63.859 63.200 -0.107 0.000 0.988 48 S HN 0.380 nan 8.310 nan 0.000 0.470 49 V N 5.144 124.897 119.914 -0.270 0.000 2.333 49 V HA 0.454 4.586 4.120 0.021 0.000 0.274 49 V C -0.086 175.777 176.094 -0.385 0.000 1.028 49 V CA -0.531 61.499 62.300 -0.450 0.000 0.851 49 V CB 1.217 32.699 31.823 -0.569 0.000 1.000 49 V HN 0.877 nan 8.190 nan 0.000 0.456 50 S N 5.079 120.615 115.700 -0.273 0.000 2.426 50 S HA 0.445 4.927 4.470 0.021 0.000 0.236 50 S C -0.232 174.437 174.600 0.116 0.000 1.368 50 S CA -0.381 57.770 58.200 -0.082 0.000 1.154 50 S CB 0.149 63.326 63.200 -0.039 0.000 1.037 50 S HN 0.656 nan 8.310 nan 0.000 0.481 51 Y N 1.684 121.968 120.300 -0.027 0.000 2.507 51 Y HA 0.117 4.681 4.550 0.023 0.000 0.254 51 Y C 1.745 177.642 175.900 -0.005 0.000 1.171 51 Y CA -1.451 56.637 58.100 -0.021 0.000 1.238 51 Y CB -0.236 38.209 38.460 -0.026 0.000 1.148 51 Y HN 0.570 nan 8.280 nan 0.000 0.525 52 D N -0.387 120.092 120.400 0.132 0.000 2.218 52 D HA -0.204 4.449 4.640 0.021 0.000 0.204 52 D C 0.698 177.040 176.300 0.069 0.000 0.976 52 D CA 1.013 55.060 54.000 0.078 0.000 0.853 52 D CB -0.071 40.754 40.800 0.042 0.000 0.939 52 D HN 0.377 nan 8.370 nan 0.000 0.481 53 Q N 0.249 120.094 119.800 0.075 0.000 2.189 53 Q HA 0.385 4.737 4.340 0.021 0.000 0.221 53 Q C -0.003 176.048 176.000 0.086 0.000 0.848 53 Q CA -0.454 55.388 55.803 0.066 0.000 1.007 53 Q CB 1.178 29.948 28.738 0.052 0.000 1.116 53 Q HN 0.233 nan 8.270 nan 0.000 0.481 54 A N 0.841 123.721 122.820 0.099 0.000 2.498 54 A HA 0.191 4.523 4.320 0.021 0.000 0.239 54 A C 0.139 177.857 177.584 0.222 0.000 1.068 54 A CA 0.521 52.645 52.037 0.145 0.000 0.766 54 A CB 0.368 19.419 19.000 0.086 0.000 1.003 54 A HN 0.115 nan 8.150 nan 0.000 0.497 55 T N 2.494 117.231 114.554 0.305 0.000 2.977 55 T HA 0.415 4.777 4.350 0.021 0.000 0.346 55 T C 0.259 175.057 174.700 0.163 0.000 1.140 55 T CA -0.006 62.217 62.100 0.204 0.000 1.040 55 T CB 0.252 69.198 68.868 0.129 0.000 1.046 55 T HN 0.954 nan 8.240 nan 0.000 0.494 56 S N 3.282 118.960 115.700 -0.038 0.000 2.585 56 S HA 0.486 4.968 4.470 0.021 0.000 0.273 56 S C 0.880 175.344 174.600 -0.227 0.000 1.339 56 S CA -0.710 57.186 58.200 -0.506 0.000 1.028 56 S CB 0.828 63.758 63.200 -0.451 0.000 0.906 56 S HN 0.566 nan 8.310 nan 0.000 0.528 57 L N 0.771 121.849 121.223 -0.242 0.000 2.614 57 L HA 0.465 4.818 4.340 0.021 0.000 0.185 57 L C 1.095 177.934 176.870 -0.052 0.000 1.098 57 L CA -0.052 54.726 54.840 -0.102 0.000 0.852 57 L CB 0.065 42.080 42.059 -0.074 0.000 1.213 57 L HN 0.578 nan 8.230 nan 0.000 0.491 58 R N -0.279 120.179 120.500 -0.070 0.000 2.710 58 R HA 0.553 4.905 4.340 0.021 0.000 0.270 58 R C -1.619 174.621 176.300 -0.101 0.000 1.021 58 R CA -0.612 55.466 56.100 -0.037 0.000 0.889 58 R CB 3.157 33.425 30.300 -0.053 0.000 1.243 58 R HN -0.046 nan 8.270 nan 0.000 0.464 59 I N 2.124 122.611 120.570 -0.138 0.000 2.465 59 I HA 0.420 4.602 4.170 0.021 0.000 0.291 59 I C -1.606 174.419 176.117 -0.153 0.000 1.014 59 I CA -1.098 60.047 61.300 -0.259 0.000 1.093 59 I CB 1.774 39.434 38.000 -0.567 0.000 1.267 59 I HN 0.432 nan 8.210 nan 0.000 0.431 60 L N 8.123 129.291 121.223 -0.092 0.000 2.410 60 L HA 0.523 4.876 4.340 0.021 0.000 0.270 60 L C -1.083 175.799 176.870 0.021 0.000 0.983 60 L CA -0.290 54.524 54.840 -0.042 0.000 0.822 60 L CB 1.668 43.704 42.059 -0.039 0.000 1.285 60 L HN 0.575 nan 8.230 nan 0.000 0.409 61 N N 2.878 121.591 118.700 0.021 0.000 2.406 61 N HA 0.132 4.884 4.740 0.021 0.000 0.251 61 N C -0.080 175.459 175.510 0.049 0.000 1.069 61 N CA -0.120 52.972 53.050 0.070 0.000 0.947 61 N CB 0.657 39.174 38.487 0.049 0.000 1.111 61 N HN 0.773 nan 8.380 nan 0.000 0.497 62 N N 3.056 121.790 118.700 0.057 0.000 2.268 62 N HA 0.149 4.902 4.740 0.021 0.000 0.204 62 N C 1.037 176.562 175.510 0.025 0.000 1.124 62 N CA 0.298 53.364 53.050 0.028 0.000 0.838 62 N CB 0.038 38.534 38.487 0.014 0.000 0.994 62 N HN 0.632 nan 8.380 nan 0.000 0.489 63 G N -1.388 107.455 108.800 0.073 0.000 2.199 63 G HA2 -0.288 3.684 3.960 0.021 0.000 0.254 63 G HA3 -0.288 3.684 3.960 0.021 0.000 0.254 63 G C 0.825 175.834 174.900 0.183 0.000 0.982 63 G CA 0.429 45.590 45.100 0.101 0.000 0.632 63 G HN 0.867 nan 8.290 nan 0.000 0.529 64 A N -1.178 121.738 122.820 0.160 0.000 2.074 64 A HA 0.946 5.278 4.320 0.021 0.000 0.200 64 A C 1.140 178.858 177.584 0.223 0.000 1.335 64 A CA 2.089 54.298 52.037 0.287 0.000 0.922 64 A CB 0.197 19.361 19.000 0.273 0.000 0.972 64 A HN 2.283 nan 8.150 nan 0.000 0.475 65 A N -1.199 121.689 122.820 0.113 0.000 2.588 65 A HA 0.662 4.994 4.320 0.021 0.000 0.309 65 A C -1.465 176.212 177.584 0.155 0.000 1.173 65 A CA -0.220 51.847 52.037 0.050 0.000 0.631 65 A CB -0.155 18.773 19.000 -0.121 0.000 1.364 65 A HN 1.116 nan 8.150 nan 0.000 0.526 66 F N -0.105 119.930 119.950 0.141 0.000 2.532 66 F HA 0.830 5.356 4.527 -0.001 0.000 0.321 66 F C -0.702 175.098 175.800 -0.000 0.000 1.089 66 F CA -1.264 56.742 58.000 0.010 0.000 0.926 66 F CB 1.349 40.296 39.000 -0.089 0.000 1.168 66 F HN 0.264 nan 8.300 nan 0.000 0.459 67 N N 2.014 120.751 118.700 0.061 0.000 2.392 67 N HA 0.435 5.188 4.740 0.021 0.000 0.283 67 N C -1.220 174.196 175.510 -0.156 0.000 1.003 67 N CA -0.632 52.387 53.050 -0.052 0.000 0.892 67 N CB 2.393 40.848 38.487 -0.054 0.000 1.193 67 N HN 0.537 nan 8.380 nan 0.000 0.487 68 V N 2.346 122.013 119.914 -0.411 0.000 2.406 68 V HA 0.194 4.326 4.120 0.021 0.000 0.272 68 V C 0.348 176.201 176.094 -0.401 0.000 1.043 68 V CA -0.396 61.549 62.300 -0.592 0.000 0.915 68 V CB 0.442 31.581 31.823 -1.140 0.000 0.988 68 V HN 0.517 nan 8.190 nan 0.000 0.466 69 E N 4.429 124.432 120.200 -0.328 0.000 2.179 69 E HA 0.581 4.943 4.350 0.021 0.000 0.275 69 E C -1.337 175.077 176.600 -0.310 0.000 0.945 69 E CA -0.413 55.883 56.400 -0.174 0.000 0.792 69 E CB 1.927 31.558 29.700 -0.116 0.000 1.125 69 E HN 0.486 nan 8.360 nan 0.000 0.397 70 F N 0.741 120.682 119.950 -0.015 0.000 2.556 70 F HA 0.170 4.710 4.527 0.021 0.000 0.327 70 F C 0.427 176.250 175.800 0.039 0.000 1.059 70 F CA -1.069 56.945 58.000 0.023 0.000 0.953 70 F CB 1.168 40.180 39.000 0.020 0.000 1.227 70 F HN 0.317 nan 8.300 nan 0.000 0.478 71 D N 1.483 122.014 120.400 0.217 0.000 2.358 71 D HA 0.067 4.719 4.640 0.021 0.000 0.258 71 D C -0.060 176.362 176.300 0.204 0.000 1.223 71 D CA -0.106 53.993 54.000 0.165 0.000 0.886 71 D CB 0.437 41.308 40.800 0.118 0.000 1.120 71 D HN 0.531 nan 8.370 nan 0.000 0.482 72 D N 1.044 121.578 120.400 0.223 0.000 2.501 72 D HA -0.044 4.608 4.640 0.021 0.000 0.226 72 D C 0.779 177.247 176.300 0.281 0.000 1.198 72 D CA -0.201 53.962 54.000 0.273 0.000 0.830 72 D CB -0.392 40.692 40.800 0.473 0.000 1.014 72 D HN 0.204 nan 8.370 nan 0.000 0.496 73 S N -1.139 114.676 115.700 0.191 0.000 2.562 73 S HA 0.058 4.540 4.470 0.021 0.000 0.221 73 S C 0.688 175.364 174.600 0.126 0.000 0.975 73 S CA 0.003 58.301 58.200 0.164 0.000 0.918 73 S CB -0.018 63.250 63.200 0.114 0.000 0.772 73 S HN 0.287 nan 8.310 nan 0.000 0.531 74 Q N -0.161 119.700 119.800 0.101 0.000 2.565 74 Q HA 0.337 4.689 4.340 0.021 0.000 0.294 74 Q C -1.763 174.251 176.000 0.024 0.000 1.005 74 Q CA -0.938 54.900 55.803 0.058 0.000 0.771 74 Q CB 1.055 29.824 28.738 0.050 0.000 1.486 74 Q HN 0.019 nan 8.270 nan 0.000 0.422 75 D N 1.513 121.909 120.400 -0.006 0.000 2.767 75 D HA 0.045 4.697 4.640 0.021 0.000 0.231 75 D C 0.270 176.571 176.300 0.002 0.000 1.105 75 D CA 0.509 54.491 54.000 -0.031 0.000 1.024 75 D CB 0.284 41.058 40.800 -0.044 0.000 1.123 75 D HN 0.284 nan 8.370 nan 0.000 0.470 76 K N 0.100 120.513 120.400 0.022 0.000 2.186 76 K HA 0.139 4.472 4.320 0.021 0.000 0.202 76 K C 0.626 177.258 176.600 0.053 0.000 1.052 76 K CA 0.465 56.778 56.287 0.044 0.000 0.965 76 K CB 0.594 33.134 32.500 0.068 0.000 0.746 76 K HN 0.130 nan 8.250 nan 0.000 0.457 77 A N 1.327 124.172 122.820 0.043 0.000 2.476 77 A HA 0.465 4.797 4.320 0.021 0.000 0.280 77 A C -0.807 176.859 177.584 0.137 0.000 1.081 77 A CA -0.763 51.331 52.037 0.095 0.000 0.753 77 A CB 0.971 19.895 19.000 -0.127 0.000 1.248 77 A HN -0.017 nan 8.150 nan 0.000 0.424 78 V N 0.231 120.260 119.914 0.191 0.000 3.078 78 V HA 0.922 5.055 4.120 0.021 0.000 0.311 78 V C -1.214 174.904 176.094 0.039 0.000 1.138 78 V CA -1.014 61.350 62.300 0.107 0.000 1.007 78 V CB 1.768 33.591 31.823 -0.001 0.000 1.045 78 V HN 1.048 nan 8.190 nan 0.000 0.432 79 L N 2.688 123.858 121.223 -0.088 0.000 2.322 79 L HA 0.827 5.180 4.340 0.021 0.000 0.281 79 L C -0.251 176.511 176.870 -0.180 0.000 1.014 79 L CA 0.084 54.752 54.840 -0.285 0.000 0.815 79 L CB 1.379 43.021 42.059 -0.695 0.000 1.247 79 L HN 0.967 nan 8.230 nan 0.000 0.421 80 K N 2.782 123.076 120.400 -0.176 0.000 2.469 80 K HA 0.875 5.208 4.320 0.021 0.000 0.268 80 K C -0.312 176.204 176.600 -0.141 0.000 1.027 80 K CA -0.620 55.600 56.287 -0.111 0.000 0.893 80 K CB 1.731 34.191 32.500 -0.066 0.000 1.460 80 K HN 0.880 nan 8.250 nan 0.000 0.449 81 G N 0.020 108.762 108.800 -0.096 0.000 2.593 81 G HA2 0.082 4.054 3.960 0.021 0.000 0.237 81 G HA3 0.082 4.054 3.960 0.021 0.000 0.237 81 G C 0.501 175.337 174.900 -0.106 0.000 1.312 81 G CA 0.040 45.092 45.100 -0.080 0.000 0.896 81 G HN 1.317 nan 8.290 nan 0.000 0.574 82 G N -0.523 108.249 108.800 -0.047 0.000 2.634 82 G HA2 -0.094 3.878 3.960 0.021 0.000 0.309 82 G HA3 -0.094 3.878 3.960 0.021 0.000 0.309 82 G C -0.243 174.663 174.900 0.009 0.000 1.265 82 G CA 1.897 47.001 45.100 0.007 0.000 0.998 82 G HN 1.575 nan 8.290 nan 0.000 0.551 83 P HA 0.218 nan 4.420 nan 0.000 0.249 83 P C 0.724 177.992 177.300 -0.054 0.000 1.229 83 P CA 0.414 63.506 63.100 -0.013 0.000 0.788 83 P CB 0.020 31.719 31.700 -0.002 0.000 1.072 84 L N 0.737 121.895 121.223 -0.108 0.000 2.350 84 L HA 0.302 4.654 4.340 0.021 0.000 0.275 84 L C 0.047 176.927 176.870 0.017 0.000 1.099 84 L CA -0.533 54.254 54.840 -0.087 0.000 0.808 84 L CB 0.325 42.246 42.059 -0.230 0.000 1.149 84 L HN -0.263 nan 8.230 nan 0.000 0.442 85 D N 2.527 122.984 120.400 0.094 0.000 2.274 85 D HA 0.544 5.196 4.640 0.021 0.000 0.239 85 D C 0.619 176.975 176.300 0.094 0.000 1.104 85 D CA 0.424 54.466 54.000 0.070 0.000 0.840 85 D CB 1.591 42.421 40.800 0.050 0.000 1.100 85 D HN 0.782 nan 8.370 nan 0.000 0.477 86 G N 2.329 111.149 108.800 0.034 0.000 2.542 86 G HA2 -0.168 3.805 3.960 0.021 0.000 0.235 86 G HA3 -0.168 3.805 3.960 0.021 0.000 0.235 86 G C -0.504 174.409 174.900 0.022 0.000 1.286 86 G CA -0.494 44.596 45.100 -0.017 0.000 0.904 86 G HN 0.554 nan 8.290 nan 0.000 0.577 87 T N 0.715 115.223 114.554 -0.077 0.000 2.807 87 T HA 0.626 4.988 4.350 0.021 0.000 0.279 87 T C -1.315 173.281 174.700 -0.173 0.000 0.993 87 T CA -0.072 61.988 62.100 -0.065 0.000 0.970 87 T CB 1.347 70.144 68.868 -0.118 0.000 0.950 87 T HN 0.523 nan 8.240 nan 0.000 0.441 88 Y N 1.802 121.988 120.300 -0.190 0.000 2.341 88 Y HA 0.481 5.043 4.550 0.019 0.000 0.338 88 Y C 0.758 176.537 175.900 -0.202 0.000 0.965 88 Y CA -1.081 56.899 58.100 -0.199 0.000 1.108 88 Y CB 1.250 39.630 38.460 -0.134 0.000 1.180 88 Y HN 0.312 nan 8.280 nan 0.000 0.458 89 R N 2.693 123.001 120.500 -0.320 0.000 2.312 89 R HA 0.352 4.704 4.340 0.021 0.000 0.311 89 R C -0.901 175.317 176.300 -0.138 0.000 1.004 89 R CA -1.178 54.723 56.100 -0.333 0.000 0.902 89 R CB 1.341 31.172 30.300 -0.782 0.000 1.073 89 R HN 0.571 nan 8.270 nan 0.000 0.457 90 L N 4.298 125.509 121.223 -0.019 0.000 2.462 90 L HA 0.057 4.409 4.340 0.021 0.000 0.272 90 L C 0.631 177.443 176.870 -0.097 0.000 1.166 90 L CA 0.915 55.608 54.840 -0.245 0.000 0.880 90 L CB 0.460 42.214 42.059 -0.509 0.000 1.142 90 L HN 0.779 nan 8.230 nan 0.000 0.473 91 I N 2.340 122.919 120.570 0.015 0.000 3.971 91 I HA 0.180 4.362 4.170 0.021 0.000 0.303 91 I C -0.335 175.896 176.117 0.191 0.000 1.233 91 I CA 0.004 61.415 61.300 0.185 0.000 1.346 91 I CB 0.317 38.477 38.000 0.265 0.000 1.273 91 I HN 0.889 nan 8.210 nan 0.000 0.448 92 Q N 0.447 120.318 119.800 0.118 0.000 2.578 92 Q HA 0.400 4.752 4.340 0.021 0.000 0.284 92 Q C -1.279 174.826 176.000 0.175 0.000 0.960 92 Q CA -0.822 55.090 55.803 0.183 0.000 0.809 92 Q CB 1.461 30.234 28.738 0.059 0.000 1.462 92 Q HN 0.155 nan 8.270 nan 0.000 0.392 93 F N -1.262 118.785 119.950 0.162 0.000 2.593 93 F HA 0.918 5.461 4.527 0.027 0.000 0.320 93 F C -0.699 175.086 175.800 -0.025 0.000 1.060 93 F CA -0.677 57.314 58.000 -0.015 0.000 0.940 93 F CB 1.893 40.842 39.000 -0.085 0.000 1.268 93 F HN 0.872 nan 8.300 nan 0.000 0.475 94 H N -0.873 118.231 119.070 0.057 0.000 2.960 94 H HA 0.618 5.190 4.556 0.027 0.000 0.323 94 H C -2.292 172.824 175.328 -0.353 0.000 1.326 94 H CA -1.164 54.771 56.048 -0.189 0.000 1.124 94 H CB 1.690 31.347 29.762 -0.174 0.000 1.853 94 H HN 0.649 nan 8.280 nan 0.000 0.536 95 F N -0.098 119.759 119.950 -0.155 0.000 2.598 95 F HA 0.480 5.015 4.527 0.013 0.000 0.327 95 F C 0.252 176.045 175.800 -0.011 0.000 1.057 95 F CA -0.693 57.311 58.000 0.005 0.000 0.957 95 F CB 1.774 40.883 39.000 0.182 0.000 1.278 95 F HN 0.410 nan 8.300 nan 0.000 0.484 96 H N 0.046 119.412 119.070 0.494 0.000 2.538 96 H HA 0.405 4.977 4.556 0.026 0.000 0.353 96 H C -1.417 174.227 175.328 0.528 0.000 1.109 96 H CA -0.899 55.346 56.048 0.327 0.000 1.192 96 H CB 2.189 32.094 29.762 0.239 0.000 1.555 96 H HN 0.832 nan 8.280 nan 0.000 0.518 97 W N 1.181 122.718 121.300 0.394 0.000 2.988 97 W HA 0.656 5.317 4.660 0.002 0.000 0.355 97 W C -0.881 175.842 176.519 0.340 0.000 1.233 97 W CA -1.346 56.196 57.345 0.329 0.000 1.176 97 W CB 0.476 30.157 29.460 0.368 0.000 1.477 97 W HN 0.703 nan 8.180 nan 0.000 0.582 98 G N -0.198 108.897 108.800 0.492 0.000 2.601 98 G HA2 0.423 4.396 3.960 0.021 0.000 0.317 98 G HA3 0.423 4.396 3.960 0.021 0.000 0.317 98 G C 0.262 175.392 174.900 0.382 0.000 1.246 98 G CA -0.406 44.927 45.100 0.389 0.000 1.012 98 G HN 0.958 nan 8.290 nan 0.000 0.494 99 S N -1.399 114.479 115.700 0.296 0.000 2.528 99 S HA 0.283 4.766 4.470 0.021 0.000 0.219 99 S C 0.609 175.310 174.600 0.169 0.000 0.985 99 S CA 0.075 58.409 58.200 0.224 0.000 0.914 99 S CB -0.308 63.002 63.200 0.185 0.000 0.776 99 S HN 0.319 nan 8.310 nan 0.000 0.526 100 L N 0.593 121.911 121.223 0.157 0.000 2.424 100 L HA 0.491 4.843 4.340 0.021 0.000 0.258 100 L C -0.245 176.674 176.870 0.082 0.000 0.995 100 L CA -0.884 54.017 54.840 0.102 0.000 0.821 100 L CB 1.713 43.824 42.059 0.087 0.000 1.383 100 L HN -0.196 nan 8.230 nan 0.000 0.410 101 D N 1.276 121.705 120.400 0.049 0.000 2.264 101 D HA -0.063 4.589 4.640 0.021 0.000 0.208 101 D C 1.687 177.992 176.300 0.008 0.000 0.966 101 D CA 1.177 55.196 54.000 0.032 0.000 0.864 101 D CB 0.165 40.973 40.800 0.014 0.000 0.933 101 D HN 0.798 nan 8.370 nan 0.000 0.499 102 G N -0.086 108.711 108.800 -0.004 0.000 3.088 102 G HA2 0.020 3.992 3.960 0.021 0.000 0.212 102 G HA3 0.020 3.992 3.960 0.021 0.000 0.212 102 G C 0.392 175.244 174.900 -0.080 0.000 1.173 102 G CA -0.107 44.965 45.100 -0.047 0.000 0.779 102 G HN 0.327 nan 8.290 nan 0.000 0.540 103 Q N -3.152 116.608 119.800 -0.068 0.000 2.534 103 Q HA 0.614 4.966 4.340 0.021 0.000 0.290 103 Q C 0.123 175.995 176.000 -0.212 0.000 0.991 103 Q CA -0.514 55.162 55.803 -0.212 0.000 0.783 103 Q CB 1.552 30.221 28.738 -0.116 0.000 1.470 103 Q HN 0.385 nan 8.270 nan 0.000 0.406 104 G N 0.535 108.960 108.800 -0.624 0.000 3.211 104 G HA2 -0.181 3.792 3.960 0.021 0.000 0.202 104 G HA3 -0.181 3.792 3.960 0.021 0.000 0.202 104 G C 0.118 174.841 174.900 -0.295 0.000 1.035 104 G CA 0.072 44.935 45.100 -0.395 0.000 0.846 104 G HN 1.138 nan 8.290 nan 0.000 0.464 105 S N 0.626 116.216 115.700 -0.183 0.000 2.600 105 S HA 0.580 5.063 4.470 0.021 0.000 0.265 105 S C 0.945 175.530 174.600 -0.026 0.000 1.325 105 S CA 0.557 58.809 58.200 0.086 0.000 1.002 105 S CB 1.813 65.222 63.200 0.349 0.000 0.921 105 S HN 0.254 nan 8.310 nan 0.000 0.554 106 E N 1.174 121.463 120.200 0.148 0.000 2.035 106 E HA 0.051 4.414 4.350 0.021 0.000 0.191 106 E C 0.166 176.741 176.600 -0.041 0.000 0.966 106 E CA 0.767 57.200 56.400 0.056 0.000 0.823 106 E CB -0.690 28.999 29.700 -0.018 0.000 0.791 106 E HN 0.822 nan 8.360 nan 0.000 0.459 107 H N 0.670 119.841 119.070 0.168 0.000 2.771 107 H HA 0.131 4.699 4.556 0.020 0.000 0.364 107 H C 0.285 175.756 175.328 0.240 0.000 1.133 107 H CA 0.695 56.852 56.048 0.183 0.000 1.423 107 H CB 0.616 30.519 29.762 0.236 0.000 1.425 107 H HN 0.078 nan 8.280 nan 0.000 0.606 108 T N -1.300 113.365 114.554 0.185 0.000 2.916 108 T HA 0.619 4.981 4.350 0.021 0.000 0.292 108 T C -0.873 173.797 174.700 -0.049 0.000 1.055 108 T CA -1.033 61.074 62.100 0.012 0.000 1.009 108 T CB 1.271 70.101 68.868 -0.063 0.000 1.118 108 T HN 0.280 nan 8.240 nan 0.000 0.497 109 V N 2.419 122.248 119.914 -0.140 0.000 2.349 109 V HA 0.354 4.487 4.120 0.021 0.000 0.284 109 V C -0.582 175.422 176.094 -0.150 0.000 1.014 109 V CA -0.677 61.514 62.300 -0.183 0.000 0.826 109 V CB 0.718 32.471 31.823 -0.117 0.000 1.009 109 V HN 1.116 nan 8.190 nan 0.000 0.431 110 D N 4.761 125.075 120.400 -0.144 0.000 2.708 110 D HA -0.180 4.472 4.640 0.021 0.000 0.236 110 D C 1.069 177.325 176.300 -0.073 0.000 1.146 110 D CA 0.976 54.932 54.000 -0.073 0.000 0.662 110 D CB -0.465 40.322 40.800 -0.021 0.000 1.059 110 D HN 0.840 nan 8.370 nan 0.000 0.428 111 K N -2.772 117.573 120.400 -0.091 0.000 3.547 111 K HA -0.263 4.069 4.320 0.021 0.000 0.309 111 K C 0.600 177.123 176.600 -0.128 0.000 1.324 111 K CA 1.338 57.571 56.287 -0.089 0.000 0.988 111 K CB -1.303 31.160 32.500 -0.063 0.000 1.261 111 K HN 0.572 nan 8.250 nan 0.000 0.444 112 K N 2.533 122.828 120.400 -0.175 0.000 2.368 112 K HA 0.100 4.432 4.320 0.021 0.000 0.282 112 K C -0.396 176.009 176.600 -0.325 0.000 1.035 112 K CA 0.199 56.322 56.287 -0.274 0.000 0.973 112 K CB 0.485 32.761 32.500 -0.372 0.000 0.957 112 K HN -0.010 nan 8.250 nan 0.000 0.474 113 K N 3.641 123.850 120.400 -0.318 0.000 2.183 113 K HA 0.170 4.503 4.320 0.021 0.000 0.274 113 K C -0.844 175.546 176.600 -0.351 0.000 1.009 113 K CA -0.549 55.562 56.287 -0.293 0.000 0.888 113 K CB 0.835 33.158 32.500 -0.296 0.000 1.078 113 K HN 0.390 nan 8.250 nan 0.000 0.459 114 Y N 0.031 120.213 120.300 -0.197 0.000 2.392 114 Y HA 0.169 4.730 4.550 0.020 0.000 0.323 114 Y C 1.455 177.333 175.900 -0.037 0.000 1.291 114 Y CA -0.174 57.867 58.100 -0.098 0.000 1.345 114 Y CB 1.017 39.450 38.460 -0.043 0.000 1.320 114 Y HN 0.728 nan 8.280 nan 0.000 0.518 115 A N 0.818 123.754 122.820 0.194 0.000 2.015 115 A HA 0.353 4.686 4.320 0.021 0.000 0.219 115 A C 0.785 178.500 177.584 0.219 0.000 1.163 115 A CA 1.606 53.728 52.037 0.141 0.000 0.646 115 A CB -0.547 18.517 19.000 0.106 0.000 0.806 115 A HN 0.755 nan 8.150 nan 0.000 0.448 116 A N -1.757 121.241 122.820 0.297 0.000 2.564 116 A HA 0.663 4.995 4.320 0.021 0.000 0.291 116 A C -1.055 176.785 177.584 0.427 0.000 1.102 116 A CA -0.199 52.083 52.037 0.409 0.000 0.660 116 A CB 0.696 19.978 19.000 0.471 0.000 1.283 116 A HN 0.222 nan 8.150 nan 0.000 0.430 117 E N 0.028 120.498 120.200 0.449 0.000 2.291 117 E HA 0.491 4.853 4.350 0.021 0.000 0.276 117 E C -2.001 174.710 176.600 0.185 0.000 0.896 117 E CA -0.653 55.928 56.400 0.302 0.000 0.774 117 E CB 1.715 31.576 29.700 0.268 0.000 1.227 117 E HN 0.778 nan 8.360 nan 0.000 0.413 118 L N 4.703 125.967 121.223 0.069 0.000 2.292 118 L HA 0.387 4.739 4.340 0.021 0.000 0.284 118 L C -1.358 175.454 176.870 -0.096 0.000 1.065 118 L CA 0.034 54.715 54.840 -0.265 0.000 0.806 118 L CB 0.799 42.682 42.059 -0.294 0.000 1.175 118 L HN 0.618 nan 8.230 nan 0.000 0.431 119 H N 5.752 124.657 119.070 -0.275 0.000 2.638 119 H HA 0.420 4.987 4.556 0.020 0.000 0.317 119 H C -0.969 174.228 175.328 -0.217 0.000 1.006 119 H CA -0.844 55.093 56.048 -0.185 0.000 1.222 119 H CB 1.220 30.831 29.762 -0.252 0.000 1.419 119 H HN 0.502 nan 8.280 nan 0.000 0.489 120 L N 4.751 126.001 121.223 0.044 0.000 2.255 120 L HA 0.252 4.605 4.340 0.021 0.000 0.289 120 L C -0.425 176.393 176.870 -0.086 0.000 1.046 120 L CA -0.669 54.172 54.840 0.002 0.000 0.816 120 L CB 1.017 43.132 42.059 0.092 0.000 1.197 120 L HN 0.358 nan 8.230 nan 0.000 0.427 121 V N 3.005 122.823 119.914 -0.159 0.000 2.394 121 V HA 0.378 4.511 4.120 0.021 0.000 0.282 121 V C -0.560 175.432 176.094 -0.170 0.000 1.031 121 V CA -0.660 61.615 62.300 -0.041 0.000 0.881 121 V CB 1.022 32.935 31.823 0.149 0.000 0.982 121 V HN 0.633 nan 8.190 nan 0.000 0.451 122 H N 3.460 122.628 119.070 0.163 0.000 2.690 122 H HA 0.630 5.200 4.556 0.023 0.000 0.368 122 H C -0.778 174.771 175.328 0.368 0.000 1.150 122 H CA -0.684 55.477 56.048 0.189 0.000 1.174 122 H CB 1.568 31.389 29.762 0.100 0.000 1.684 122 H HN 0.781 nan 8.280 nan 0.000 0.538 123 W N 1.291 122.812 121.300 0.370 0.000 2.689 123 W HA 0.443 5.115 4.660 0.020 0.000 0.340 123 W C -0.686 175.835 176.519 0.004 0.000 1.060 123 W CA -0.917 56.577 57.345 0.247 0.000 1.218 123 W CB 0.944 30.548 29.460 0.240 0.000 1.410 123 W HN 0.455 nan 8.180 nan 0.000 0.528 124 N N 2.916 121.580 118.700 -0.061 0.000 2.431 124 N HA 0.020 4.773 4.740 0.021 0.000 0.265 124 N C 0.517 175.895 175.510 -0.219 0.000 1.184 124 N CA 0.461 53.098 53.050 -0.689 0.000 0.943 124 N CB 0.912 39.020 38.487 -0.631 0.000 1.080 124 N HN 0.530 nan 8.380 nan 0.000 0.477 128 Y N 1.678 122.028 120.300 0.084 0.000 2.458 128 Y HA 0.365 4.927 4.550 0.020 0.000 0.256 128 Y C 1.765 177.714 175.900 0.081 0.000 1.159 128 Y CA 0.517 58.655 58.100 0.064 0.000 1.261 128 Y CB 1.104 39.580 38.460 0.026 0.000 1.119 128 Y HN 0.473 nan 8.280 nan 0.000 0.524 129 G N 0.677 109.661 108.800 0.307 0.000 2.550 129 G HA2 -0.340 3.633 3.960 0.021 0.000 0.233 129 G HA3 -0.340 3.633 3.960 0.021 0.000 0.233 129 G C -0.059 174.856 174.900 0.025 0.000 1.170 129 G CA 0.637 45.865 45.100 0.213 0.000 0.693 129 G HN 0.520 nan 8.290 nan 0.000 0.512 130 D N -2.083 118.125 120.400 -0.320 0.000 2.615 130 D HA 0.567 5.219 4.640 0.021 0.000 0.267 130 D C 0.563 176.294 176.300 -0.950 0.000 1.236 130 D CA -0.285 53.204 54.000 -0.852 0.000 0.839 130 D CB 0.047 40.624 40.800 -0.371 0.000 1.380 130 D HN 0.261 nan 8.370 nan 0.000 0.433 131 F N 0.995 120.175 119.950 -1.283 0.000 2.095 131 F HA 0.046 4.588 4.527 0.024 0.000 0.298 131 F C 2.166 177.761 175.800 -0.342 0.000 1.104 131 F CA 2.456 59.988 58.000 -0.780 0.000 1.232 131 F CB -0.400 38.242 39.000 -0.598 0.000 0.987 131 F HN 0.523 nan 8.300 nan 0.000 0.475 132 G N 0.329 109.034 108.800 -0.158 0.000 2.422 132 G HA2 -0.226 3.746 3.960 0.021 0.000 0.218 132 G HA3 -0.226 3.746 3.960 0.021 0.000 0.218 132 G C 1.717 176.487 174.900 -0.217 0.000 1.146 132 G CA 0.698 45.712 45.100 -0.144 0.000 0.769 132 G HN 0.197 nan 8.290 nan 0.000 0.547 133 K N 0.887 121.163 120.400 -0.207 0.000 2.103 133 K HA 0.175 4.507 4.320 0.021 0.000 0.204 133 K C 2.862 179.305 176.600 -0.261 0.000 1.052 133 K CA 1.006 57.184 56.287 -0.181 0.000 0.945 133 K CB -0.783 31.662 32.500 -0.091 0.000 0.722 133 K HN 0.242 nan 8.250 nan 0.000 0.443 134 A N 1.628 124.303 122.820 -0.242 0.000 1.940 134 A HA -0.139 4.194 4.320 0.021 0.000 0.219 134 A C 2.258 179.641 177.584 -0.333 0.000 1.176 134 A CA 2.028 53.941 52.037 -0.207 0.000 0.631 134 A CB -0.848 18.183 19.000 0.052 0.000 0.814 134 A HN 0.163 nan 8.150 nan 0.000 0.446 135 V N -2.615 117.029 119.914 -0.449 0.000 3.305 135 V HA -0.138 3.995 4.120 0.021 0.000 0.269 135 V C 1.504 177.445 176.094 -0.254 0.000 1.157 135 V CA 1.792 63.861 62.300 -0.385 0.000 1.157 135 V CB -1.058 30.483 31.823 -0.470 0.000 0.772 135 V HN 0.629 nan 8.190 nan 0.000 0.498 136 Q N 0.225 119.866 119.800 -0.264 0.000 2.403 136 Q HA 0.199 4.552 4.340 0.021 0.000 0.203 136 Q C -0.095 175.761 176.000 -0.240 0.000 0.932 136 Q CA 0.133 55.809 55.803 -0.211 0.000 0.945 136 Q CB 0.268 28.893 28.738 -0.188 0.000 1.045 136 Q HN 0.664 nan 8.270 nan 0.000 0.511 137 Q N -0.532 119.082 119.800 -0.311 0.000 2.365 137 Q HA 0.247 4.600 4.340 0.021 0.000 0.269 137 Q C -2.170 173.741 176.000 -0.150 0.000 1.061 137 Q CA -2.378 53.229 55.803 -0.326 0.000 0.816 137 Q CB 1.283 29.567 28.738 -0.757 0.000 1.325 137 Q HN -0.145 nan 8.270 nan 0.000 0.446 138 P HA -0.118 nan 4.420 nan 0.000 0.222 138 P C 0.076 177.399 177.300 0.040 0.000 1.147 138 P CA 1.241 64.338 63.100 -0.004 0.000 0.790 138 P CB 0.337 32.047 31.700 0.017 0.000 0.780 139 D N -2.077 118.379 120.400 0.094 0.000 2.772 139 D HA 0.147 4.799 4.640 0.021 0.000 0.272 139 D C 1.443 177.927 176.300 0.305 0.000 1.314 139 D CA -0.453 53.663 54.000 0.193 0.000 0.835 139 D CB -0.848 40.085 40.800 0.222 0.000 1.080 139 D HN 0.002 nan 8.370 nan 0.000 0.482 140 G N 0.108 109.010 108.800 0.169 0.000 2.430 140 G HA2 0.144 4.117 3.960 0.021 0.000 0.216 140 G HA3 0.144 4.117 3.960 0.021 0.000 0.216 140 G C 0.607 175.676 174.900 0.283 0.000 1.146 140 G CA 0.203 45.414 45.100 0.185 0.000 0.793 140 G HN 0.291 nan 8.290 nan 0.000 0.537 141 L N -0.052 121.313 121.223 0.236 0.000 2.341 141 L HA 0.739 5.092 4.340 0.021 0.000 0.267 141 L C -0.641 176.294 176.870 0.108 0.000 1.009 141 L CA -1.141 53.845 54.840 0.243 0.000 0.819 141 L CB 2.441 44.535 42.059 0.058 0.000 1.323 141 L HN 0.039 nan 8.230 nan 0.000 0.425 142 A N 2.129 124.955 122.820 0.010 0.000 2.335 142 A HA 0.740 5.072 4.320 0.021 0.000 0.304 142 A C -1.029 176.438 177.584 -0.195 0.000 1.118 142 A CA -0.448 51.377 52.037 -0.352 0.000 0.757 142 A CB 1.475 19.999 19.000 -0.794 0.000 1.188 142 A HN 0.349 nan 8.150 nan 0.000 0.460 143 V N 3.489 123.133 119.914 -0.450 0.000 2.409 143 V HA 0.345 4.477 4.120 0.021 0.000 0.291 143 V C -0.475 175.455 176.094 -0.273 0.000 1.020 143 V CA -0.518 61.522 62.300 -0.433 0.000 0.848 143 V CB 1.338 32.548 31.823 -1.022 0.000 0.990 143 V HN 0.811 nan 8.190 nan 0.000 0.430 144 L N 5.326 126.535 121.223 -0.022 0.000 2.283 144 L HA 0.745 5.098 4.340 0.021 0.000 0.287 144 L C 0.634 177.577 176.870 0.121 0.000 1.073 144 L CA 0.469 55.323 54.840 0.023 0.000 0.822 144 L CB 0.627 42.720 42.059 0.056 0.000 1.186 144 L HN 0.708 nan 8.230 nan 0.000 0.436 145 G N 6.508 115.411 108.800 0.171 0.000 2.343 145 G HA2 0.631 4.603 3.960 0.021 0.000 0.319 145 G HA3 0.631 4.603 3.960 0.021 0.000 0.319 145 G C -0.880 173.981 174.900 -0.065 0.000 1.126 145 G CA -0.448 44.782 45.100 0.217 0.000 0.889 145 G HN 0.597 nan 8.290 nan 0.000 0.457 146 I N 1.745 122.260 120.570 -0.092 0.000 2.499 146 I HA 0.298 4.480 4.170 0.021 0.000 0.288 146 I C -0.809 175.219 176.117 -0.149 0.000 1.048 146 I CA -0.672 60.538 61.300 -0.150 0.000 1.062 146 I CB 2.071 40.053 38.000 -0.031 0.000 1.238 146 I HN 0.244 nan 8.210 nan 0.000 0.426 147 F N 5.792 125.712 119.950 -0.050 0.000 2.418 147 F HA 0.361 4.900 4.527 0.020 0.000 0.341 147 F C 0.000 175.746 175.800 -0.090 0.000 1.120 147 F CA -0.350 57.538 58.000 -0.187 0.000 1.232 147 F CB 0.546 39.049 39.000 -0.828 0.000 1.175 147 F HN 0.148 nan 8.300 nan 0.000 0.569 148 L N 3.070 124.436 121.223 0.237 0.000 2.313 148 L HA 0.428 4.781 4.340 0.021 0.000 0.283 148 L C -0.277 176.736 176.870 0.237 0.000 1.013 148 L CA -0.778 54.184 54.840 0.204 0.000 0.816 148 L CB 1.586 43.770 42.059 0.208 0.000 1.236 148 L HN 0.584 nan 8.230 nan 0.000 0.419 149 K N 1.924 122.445 120.400 0.201 0.000 2.208 149 K HA 0.787 5.119 4.320 0.021 0.000 0.247 149 K C -1.089 175.565 176.600 0.090 0.000 0.953 149 K CA -0.901 55.505 56.287 0.198 0.000 0.837 149 K CB 1.962 34.606 32.500 0.239 0.000 1.131 149 K HN 0.166 nan 8.250 nan 0.000 0.431 150 V N 2.023 121.970 119.914 0.055 0.000 2.488 150 V HA 0.446 4.579 4.120 0.021 0.000 0.277 150 V C 0.582 176.686 176.094 0.016 0.000 1.046 150 V CA 0.745 63.052 62.300 0.012 0.000 0.986 150 V CB 0.341 32.162 31.823 -0.004 0.000 0.989 150 V HN 1.099 nan 8.190 nan 0.000 0.475 151 G N 3.649 112.454 108.800 0.007 0.000 3.078 151 G HA2 0.286 4.259 3.960 0.021 0.000 0.131 151 G HA3 0.286 4.259 3.960 0.021 0.000 0.131 151 G C -0.093 174.808 174.900 0.001 0.000 1.219 151 G CA 0.273 45.379 45.100 0.009 0.000 1.319 151 G HN 0.806 nan 8.290 nan 0.000 0.653 152 S N 0.548 116.252 115.700 0.007 0.000 2.585 152 S HA 0.642 5.124 4.470 0.021 0.000 0.273 152 S C 0.579 175.180 174.600 0.002 0.000 1.339 152 S CA 0.429 58.632 58.200 0.004 0.000 1.028 152 S CB 1.290 64.495 63.200 0.009 0.000 0.906 152 S HN 1.749 nan 8.310 nan 0.000 0.528 153 A N 1.316 124.135 122.820 -0.001 0.000 2.445 153 A HA 0.444 4.776 4.320 0.021 0.000 0.242 153 A C 0.296 177.889 177.584 0.015 0.000 1.075 153 A CA -0.359 51.677 52.037 -0.002 0.000 0.777 153 A CB -0.074 18.925 19.000 -0.002 0.000 1.013 153 A HN 0.788 nan 8.150 nan 0.000 0.493 154 K N 2.657 123.071 120.400 0.024 0.000 2.292 154 K HA 0.441 4.774 4.320 0.021 0.000 0.270 154 K C -2.157 174.484 176.600 0.069 0.000 1.062 154 K CA -2.242 54.076 56.287 0.051 0.000 0.916 154 K CB 1.127 33.670 32.500 0.072 0.000 1.166 154 K HN 0.294 nan 8.250 nan 0.000 0.458 155 P HA -0.084 nan 4.420 nan 0.000 0.216 155 P C 0.924 178.289 177.300 0.109 0.000 1.150 155 P CA 1.010 64.152 63.100 0.069 0.000 0.837 155 P CB 0.224 31.952 31.700 0.047 0.000 0.786 156 G N -0.644 108.226 108.800 0.118 0.000 2.625 156 G HA2 -0.153 3.819 3.960 0.021 0.000 0.214 156 G HA3 -0.153 3.819 3.960 0.021 0.000 0.214 156 G C 1.243 176.348 174.900 0.341 0.000 1.132 156 G CA 0.099 45.299 45.100 0.167 0.000 0.782 156 G HN 0.230 nan 8.290 nan 0.000 0.538 157 L N -0.357 121.040 121.223 0.289 0.000 2.477 157 L HA 0.309 4.662 4.340 0.021 0.000 0.220 157 L C 2.444 179.477 176.870 0.272 0.000 1.106 157 L CA 0.946 55.983 54.840 0.329 0.000 0.851 157 L CB 0.136 42.323 42.059 0.214 0.000 0.994 157 L HN 0.198 nan 8.230 nan 0.000 0.462 158 Q N -0.112 119.815 119.800 0.212 0.000 2.119 158 Q HA -0.167 4.186 4.340 0.021 0.000 0.201 158 Q C 2.018 178.126 176.000 0.181 0.000 0.972 158 Q CA 1.597 57.488 55.803 0.147 0.000 0.847 158 Q CB -0.022 28.777 28.738 0.101 0.000 0.903 158 Q HN 0.305 nan 8.270 nan 0.000 0.433 159 K N -0.568 120.000 120.400 0.281 0.000 2.147 159 K HA -0.090 4.243 4.320 0.021 0.000 0.205 159 K C 1.970 178.786 176.600 0.360 0.000 1.049 159 K CA 1.290 57.766 56.287 0.315 0.000 0.936 159 K CB -0.237 32.500 32.500 0.395 0.000 0.722 159 K HN 0.159 nan 8.250 nan 0.000 0.446 160 V N 1.117 121.216 119.914 0.308 0.000 2.261 160 V HA -0.213 3.920 4.120 0.021 0.000 0.246 160 V C 2.489 178.519 176.094 -0.107 0.000 1.047 160 V CA 1.388 63.696 62.300 0.014 0.000 1.015 160 V CB -0.455 31.405 31.823 0.062 0.000 0.642 160 V HN -0.005 nan 8.190 nan 0.000 0.446 161 V N 0.318 120.235 119.914 0.007 0.000 2.324 161 V HA -0.313 3.819 4.120 0.021 0.000 0.250 161 V C 2.206 178.261 176.094 -0.064 0.000 1.060 161 V CA 2.382 64.664 62.300 -0.029 0.000 1.042 161 V CB -0.691 31.139 31.823 0.011 0.000 0.650 161 V HN 0.567 nan 8.190 nan 0.000 0.450 162 D N -0.959 119.438 120.400 -0.004 0.000 2.312 162 D HA -0.059 4.593 4.640 0.021 0.000 0.211 162 D C 1.802 178.088 176.300 -0.024 0.000 0.964 162 D CA 0.759 54.758 54.000 -0.002 0.000 0.877 162 D CB 0.273 41.098 40.800 0.042 0.000 0.924 162 D HN 0.355 nan 8.370 nan 0.000 0.515 163 V N 0.431 120.314 119.914 -0.052 0.000 3.608 163 V HA 0.034 4.166 4.120 0.021 0.000 0.269 163 V C 1.966 177.939 176.094 -0.201 0.000 1.245 163 V CA 0.310 62.558 62.300 -0.088 0.000 1.138 163 V CB -0.096 31.700 31.823 -0.044 0.000 0.841 163 V HN 0.136 nan 8.190 nan 0.000 0.451 164 L N -0.440 120.622 121.223 -0.270 0.000 2.191 164 L HA -0.110 4.243 4.340 0.021 0.000 0.212 164 L C 2.105 178.857 176.870 -0.196 0.000 1.103 164 L CA 1.361 56.001 54.840 -0.333 0.000 0.769 164 L CB -0.617 41.208 42.059 -0.391 0.000 0.908 164 L HN 0.315 nan 8.230 nan 0.000 0.438 165 D N -0.318 120.005 120.400 -0.128 0.000 2.309 165 D HA -0.131 4.521 4.640 0.021 0.000 0.212 165 D C 2.224 178.480 176.300 -0.074 0.000 0.968 165 D CA 1.514 55.465 54.000 -0.082 0.000 0.882 165 D CB 0.110 40.876 40.800 -0.056 0.000 0.918 165 D HN 0.368 nan 8.370 nan 0.000 0.503 166 S N -0.003 115.644 115.700 -0.087 0.000 2.548 166 S HA 0.022 4.505 4.470 0.021 0.000 0.215 166 S C 1.252 175.805 174.600 -0.078 0.000 0.976 166 S CA -0.379 57.780 58.200 -0.069 0.000 0.908 166 S CB -0.365 62.801 63.200 -0.056 0.000 0.781 166 S HN 0.371 nan 8.310 nan 0.000 0.519 167 I N -2.113 118.392 120.570 -0.109 0.000 2.979 167 I HA 0.522 4.704 4.170 0.021 0.000 0.337 167 I C 0.904 176.975 176.117 -0.076 0.000 1.453 167 I CA -0.767 60.474 61.300 -0.097 0.000 0.891 167 I CB 0.541 38.458 38.000 -0.138 0.000 1.887 167 I HN -0.057 nan 8.210 nan 0.000 0.546 168 K N 1.654 122.021 120.400 -0.056 0.000 2.057 168 K HA -0.037 4.295 4.320 0.021 0.000 0.207 168 K C 0.741 177.336 176.600 -0.009 0.000 1.049 168 K CA 1.891 58.156 56.287 -0.037 0.000 0.931 168 K CB 0.112 32.596 32.500 -0.027 0.000 0.714 168 K HN 0.706 nan 8.250 nan 0.000 0.440 169 T N -1.496 113.056 114.554 -0.002 0.000 2.940 169 T HA 0.252 4.614 4.350 0.021 0.000 0.288 169 T C -0.652 174.061 174.700 0.021 0.000 1.033 169 T CA -1.098 61.012 62.100 0.017 0.000 1.033 169 T CB 1.857 70.733 68.868 0.014 0.000 1.079 169 T HN 0.070 nan 8.240 nan 0.000 0.496 170 K N 0.234 120.657 120.400 0.038 0.000 2.511 170 K HA 0.293 4.626 4.320 0.021 0.000 0.280 170 K C 1.415 178.023 176.600 0.014 0.000 1.008 170 K CA 1.416 57.724 56.287 0.034 0.000 1.050 170 K CB -0.660 31.863 32.500 0.038 0.000 0.889 170 K HN 1.121 nan 8.250 nan 0.000 0.484 171 G N 3.189 111.993 108.800 0.008 0.000 2.213 171 G HA2 -0.251 3.721 3.960 0.021 0.000 0.236 171 G HA3 -0.251 3.721 3.960 0.021 0.000 0.236 171 G C -0.300 174.595 174.900 -0.009 0.000 0.991 171 G CA 0.011 45.110 45.100 -0.002 0.000 0.629 171 G HN 0.591 nan 8.290 nan 0.000 0.517 172 K N 1.391 121.785 120.400 -0.011 0.000 2.249 172 K HA 0.548 4.881 4.320 0.021 0.000 0.280 172 K C 0.388 176.968 176.600 -0.033 0.000 1.033 172 K CA 0.504 56.778 56.287 -0.022 0.000 0.946 172 K CB 1.328 33.812 32.500 -0.026 0.000 1.005 172 K HN 0.500 nan 8.250 nan 0.000 0.469 173 S N 0.533 116.211 115.700 -0.037 0.000 2.634 173 S HA 0.864 5.347 4.470 0.021 0.000 0.296 173 S C -1.067 173.504 174.600 -0.047 0.000 1.104 173 S CA -0.940 57.231 58.200 -0.049 0.000 0.920 173 S CB 2.165 65.341 63.200 -0.041 0.000 1.111 173 S HN 0.660 nan 8.310 nan 0.000 0.493 174 A N 0.747 123.536 122.820 -0.052 0.000 2.587 174 A HA 0.689 5.021 4.320 0.021 0.000 0.293 174 A C -1.350 176.238 177.584 0.007 0.000 1.087 174 A CA -0.846 51.176 52.037 -0.025 0.000 0.692 174 A CB 0.865 19.846 19.000 -0.032 0.000 1.291 174 A HN 0.802 nan 8.150 nan 0.000 0.407 175 D N -0.050 120.367 120.400 0.029 0.000 2.443 175 D HA 0.339 4.991 4.640 0.021 0.000 0.239 175 D C -1.141 175.249 176.300 0.150 0.000 1.136 175 D CA 1.292 55.322 54.000 0.050 0.000 0.879 175 D CB 0.656 41.470 40.800 0.022 0.000 1.195 175 D HN 0.348 nan 8.370 nan 0.000 0.443 176 F N 1.279 121.176 119.950 -0.089 0.000 2.599 176 F HA 0.038 4.585 4.527 0.032 0.000 0.367 176 F C -0.058 175.696 175.800 -0.076 0.000 1.517 176 F CA -0.473 57.469 58.000 -0.096 0.000 1.090 176 F CB 0.237 39.139 39.000 -0.163 0.000 1.758 176 F HN 0.075 nan 8.300 nan 0.000 0.550 177 T N -1.625 112.841 114.554 -0.147 0.000 2.849 177 T HA 0.262 4.624 4.350 0.021 0.000 0.284 177 T C 0.631 175.228 174.700 -0.172 0.000 1.004 177 T CA -0.365 61.658 62.100 -0.128 0.000 1.021 177 T CB 1.057 69.885 68.868 -0.067 0.000 1.013 177 T HN 0.378 nan 8.240 nan 0.000 0.527 178 N N -0.645 118.004 118.700 -0.084 0.000 2.725 178 N HA -0.177 4.575 4.740 0.021 0.000 0.249 178 N C -0.882 174.596 175.510 -0.052 0.000 1.103 178 N CA 0.411 53.429 53.050 -0.054 0.000 0.707 178 N CB -1.471 36.980 38.487 -0.059 0.000 1.043 178 N HN 0.721 nan 8.380 nan 0.000 0.553 179 F N 1.823 121.669 119.950 -0.175 0.000 2.404 179 F HA 0.311 4.855 4.527 0.029 0.000 0.345 179 F C 0.399 176.278 175.800 0.131 0.000 1.110 179 F CA -0.927 57.022 58.000 -0.085 0.000 1.130 179 F CB 0.843 39.779 39.000 -0.107 0.000 1.129 179 F HN -0.115 nan 8.300 nan 0.000 0.500 180 D N 8.425 128.367 120.400 -0.765 0.000 2.412 180 D HA 0.280 4.933 4.640 0.021 0.000 0.224 180 D C -1.819 174.173 176.300 -0.513 0.000 1.093 180 D CA -2.528 51.226 54.000 -0.409 0.000 0.850 180 D CB 1.546 42.182 40.800 -0.273 0.000 1.046 180 D HN 0.286 nan 8.370 nan 0.000 0.507 181 P HA -0.056 nan 4.420 nan 0.000 0.230 181 P C 1.030 178.400 177.300 0.118 0.000 1.158 181 P CA 0.304 63.472 63.100 0.113 0.000 0.769 181 P CB 0.419 32.178 31.700 0.098 0.000 0.807 182 R N -0.048 120.526 120.500 0.123 0.000 2.159 182 R HA -0.038 4.315 4.340 0.021 0.000 0.237 182 R C 2.440 178.761 176.300 0.035 0.000 1.131 182 R CA 1.340 57.507 56.100 0.111 0.000 0.982 182 R CB -1.057 29.285 30.300 0.069 0.000 0.868 182 R HN 0.240 nan 8.270 nan 0.000 0.453 183 G N 0.242 109.032 108.800 -0.017 0.000 2.776 183 G HA2 -0.099 3.873 3.960 0.021 0.000 0.209 183 G HA3 -0.099 3.873 3.960 0.021 0.000 0.209 183 G C 1.100 176.045 174.900 0.076 0.000 1.145 183 G CA 0.134 45.238 45.100 0.008 0.000 0.791 183 G HN 0.187 nan 8.290 nan 0.000 0.530 184 L N -0.056 121.220 121.223 0.089 0.000 2.640 184 L HA 0.392 4.745 4.340 0.021 0.000 0.230 184 L C 0.389 177.296 176.870 0.063 0.000 1.123 184 L CA -0.182 54.719 54.840 0.102 0.000 0.900 184 L CB 0.157 42.251 42.059 0.057 0.000 1.146 184 L HN 0.060 nan 8.230 nan 0.000 0.484 185 L N 1.435 122.684 121.223 0.044 0.000 2.334 185 L HA 0.408 4.760 4.340 0.021 0.000 0.277 185 L C -1.911 174.966 176.870 0.011 0.000 1.075 185 L CA -1.833 53.017 54.840 0.018 0.000 0.804 185 L CB 0.818 42.874 42.059 -0.005 0.000 1.174 185 L HN -0.158 nan 8.230 nan 0.000 0.438 186 P HA 0.061 nan 4.420 nan 0.000 0.279 186 P C 0.184 177.471 177.300 -0.021 0.000 1.282 186 P CA -0.447 62.651 63.100 -0.004 0.000 0.788 186 P CB 0.975 32.670 31.700 -0.009 0.000 1.139 187 E N -0.050 120.135 120.200 -0.025 0.000 2.051 187 E HA -0.098 4.264 4.350 0.021 0.000 0.192 187 E C 0.511 177.082 176.600 -0.048 0.000 0.991 187 E CA 0.771 57.151 56.400 -0.033 0.000 0.799 187 E CB -0.125 29.557 29.700 -0.031 0.000 0.748 187 E HN 0.361 nan 8.360 nan 0.000 0.449 188 S N -0.524 115.137 115.700 -0.064 0.000 2.554 188 S HA 0.258 4.740 4.470 0.021 0.000 0.278 188 S C 0.523 175.075 174.600 -0.080 0.000 1.242 188 S CA -0.662 57.487 58.200 -0.085 0.000 1.051 188 S CB 1.022 64.143 63.200 -0.131 0.000 0.986 188 S HN 0.320 nan 8.310 nan 0.000 0.502 189 L N 2.734 123.920 121.223 -0.061 0.000 2.653 189 L HA 0.275 4.627 4.340 0.021 0.000 0.231 189 L C -0.068 176.824 176.870 0.037 0.000 1.153 189 L CA -0.286 54.545 54.840 -0.015 0.000 0.933 189 L CB -0.224 41.831 42.059 -0.007 0.000 1.175 189 L HN 0.528 nan 8.230 nan 0.000 0.473 190 D N 1.401 121.734 120.400 -0.111 0.000 2.525 190 D HA 0.121 4.773 4.640 0.021 0.000 0.235 190 D C -0.401 175.785 176.300 -0.190 0.000 1.137 190 D CA 0.887 54.746 54.000 -0.234 0.000 0.868 190 D CB 0.484 40.900 40.800 -0.640 0.000 1.180 190 D HN 0.149 nan 8.370 nan 0.000 0.465 191 Y N -1.109 119.127 120.300 -0.106 0.000 2.655 191 Y HA 0.627 5.190 4.550 0.021 0.000 0.336 191 Y C -1.417 174.444 175.900 -0.066 0.000 1.154 191 Y CA -1.488 56.545 58.100 -0.113 0.000 1.055 191 Y CB 1.006 39.455 38.460 -0.018 0.000 1.295 191 Y HN 0.229 nan 8.280 nan 0.000 0.465 192 W N 0.871 122.429 121.300 0.429 0.000 2.627 192 W HA 0.629 5.300 4.660 0.019 0.000 0.339 192 W C -0.723 176.046 176.519 0.416 0.000 1.058 192 W CA -0.760 56.783 57.345 0.329 0.000 1.223 192 W CB 2.296 31.910 29.460 0.258 0.000 1.389 192 W HN 0.718 nan 8.180 nan 0.000 0.541 193 T N 2.443 117.349 114.554 0.587 0.000 2.912 193 T HA 0.664 5.026 4.350 0.021 0.000 0.299 193 T C -1.662 173.300 174.700 0.437 0.000 1.052 193 T CA -0.218 62.145 62.100 0.439 0.000 0.996 193 T CB 1.400 70.473 68.868 0.341 0.000 1.070 193 T HN 0.335 nan 8.240 nan 0.000 0.465 194 Y N 1.963 122.400 120.300 0.228 0.000 2.641 194 Y HA 0.770 5.332 4.550 0.020 0.000 0.333 194 Y C -3.282 172.751 175.900 0.223 0.000 1.174 194 Y CA -2.525 55.689 58.100 0.191 0.000 1.057 194 Y CB 0.679 39.237 38.460 0.164 0.000 1.322 194 Y HN 0.397 nan 8.280 nan 0.000 0.457 195 P HA 0.528 nan 4.420 nan 0.000 0.287 195 P C -0.476 176.901 177.300 0.128 0.000 1.281 195 P CA 0.374 63.502 63.100 0.046 0.000 0.781 195 P CB 1.890 33.657 31.700 0.110 0.000 0.903 196 G N 1.715 110.588 108.800 0.121 0.000 2.933 196 G HA2 0.630 4.602 3.960 0.021 0.000 0.203 196 G HA3 0.630 4.602 3.960 0.021 0.000 0.203 196 G C -1.026 174.049 174.900 0.292 0.000 1.170 196 G CA -0.335 44.958 45.100 0.322 0.000 0.880 196 G HN 0.650 nan 8.290 nan 0.000 0.573 197 S N -1.264 114.702 115.700 0.444 0.000 2.697 197 S HA 0.712 5.194 4.470 0.021 0.000 0.289 197 S C -0.383 174.452 174.600 0.391 0.000 1.149 197 S CA -0.767 57.610 58.200 0.294 0.000 0.850 197 S CB 1.072 64.391 63.200 0.199 0.000 1.151 197 S HN 0.696 nan 8.310 nan 0.000 0.491 198 L N 1.576 122.927 121.223 0.213 0.000 2.506 198 L HA 0.202 4.555 4.340 0.021 0.000 0.281 198 L C 1.782 178.793 176.870 0.234 0.000 1.228 198 L CA 0.136 55.111 54.840 0.224 0.000 0.850 198 L CB 0.125 42.233 42.059 0.081 0.000 1.110 198 L HN 1.078 nan 8.230 nan 0.000 0.496 199 T N -3.394 111.340 114.554 0.300 0.000 3.086 199 T HA 0.076 4.438 4.350 0.021 0.000 0.250 199 T C 0.545 175.352 174.700 0.178 0.000 1.074 199 T CA 0.125 62.367 62.100 0.236 0.000 0.988 199 T CB -0.315 68.681 68.868 0.214 0.000 0.988 199 T HN 0.755 nan 8.240 nan 0.000 0.530 200 T N -0.915 113.612 114.554 -0.044 0.000 2.907 200 T HA 0.630 4.992 4.350 0.021 0.000 0.292 200 T C -3.390 170.746 174.700 -0.939 0.000 1.043 200 T CA -2.565 59.192 62.100 -0.572 0.000 1.003 200 T CB 1.693 70.364 68.868 -0.328 0.000 1.084 200 T HN -0.232 nan 8.240 nan 0.000 0.483 201 P HA 0.100 nan 4.420 nan 0.000 0.263 201 P C -1.775 174.895 177.300 -1.050 0.000 1.175 201 P CA -0.862 61.127 63.100 -1.850 0.000 0.761 201 P CB 0.050 29.948 31.700 -3.004 0.000 0.794 202 P HA 0.089 nan 4.420 nan 0.000 0.257 202 P C -0.016 177.056 177.300 -0.380 0.000 1.325 202 P CA -0.008 62.706 63.100 -0.643 0.000 0.850 202 P CB 0.108 31.715 31.700 -0.154 0.000 1.324 203 L N -2.785 118.229 121.223 -0.348 0.000 4.089 203 L HA -0.193 4.159 4.340 0.021 0.000 0.408 203 L C 0.276 177.126 176.870 -0.033 0.000 1.184 203 L CA 0.312 55.062 54.840 -0.149 0.000 0.947 203 L CB -2.639 39.356 42.059 -0.105 0.000 2.066 203 L HN 0.123 nan 8.230 nan 0.000 0.851 204 L N 0.238 121.437 121.223 -0.041 0.000 2.456 204 L HA 0.015 4.367 4.340 0.021 0.000 0.272 204 L C 1.293 178.172 176.870 0.016 0.000 1.189 204 L CA 0.338 55.168 54.840 -0.016 0.000 0.846 204 L CB 0.196 42.226 42.059 -0.049 0.000 1.111 204 L HN 0.201 nan 8.230 nan 0.000 0.475 205 E N 2.385 122.598 120.200 0.022 0.000 2.122 205 E HA 0.067 4.429 4.350 0.021 0.000 0.288 205 E C 0.209 176.818 176.600 0.016 0.000 1.260 205 E CA -0.224 56.203 56.400 0.045 0.000 1.344 205 E CB 0.073 29.806 29.700 0.055 0.000 1.337 205 E HN 0.726 nan 8.360 nan 0.000 0.484 206 C N -1.603 117.694 119.300 -0.005 0.000 3.525 206 C HA 0.397 4.869 4.460 0.021 0.000 0.289 206 C C 0.432 175.395 174.990 -0.045 0.000 1.496 206 C CA -0.635 58.361 59.018 -0.037 0.000 1.804 206 C CB -0.894 26.794 27.740 -0.087 0.000 2.708 206 C HN 0.098 nan 8.230 nan 0.000 0.642 207 V N 2.272 122.144 119.914 -0.070 0.000 2.417 207 V HA 0.434 4.566 4.120 0.021 0.000 0.291 207 V C 0.118 176.064 176.094 -0.246 0.000 1.024 207 V CA 0.340 62.500 62.300 -0.233 0.000 0.861 207 V CB 1.688 33.230 31.823 -0.468 0.000 0.985 207 V HN 0.435 nan 8.190 nan 0.000 0.436 208 T N 4.773 119.163 114.554 -0.274 0.000 2.723 208 T HA 0.258 4.621 4.350 0.021 0.000 0.297 208 T C -0.435 174.016 174.700 -0.415 0.000 0.925 208 T CA -0.007 61.931 62.100 -0.269 0.000 1.030 208 T CB -0.014 68.716 68.868 -0.230 0.000 0.905 208 T HN 0.560 nan 8.240 nan 0.000 0.502 209 W N 3.589 124.675 121.300 -0.358 0.000 2.287 209 W HA 0.530 5.200 4.660 0.016 0.000 0.313 209 W C 0.074 176.462 176.519 -0.219 0.000 1.267 209 W CA -0.745 56.394 57.345 -0.342 0.000 1.201 209 W CB 0.482 29.595 29.460 -0.579 0.000 1.196 209 W HN 0.460 nan 8.180 nan 0.000 0.536 210 I N 4.654 125.255 120.570 0.052 0.000 2.448 210 I HA 0.206 4.388 4.170 0.021 0.000 0.281 210 I C -0.848 175.332 176.117 0.104 0.000 1.027 210 I CA -0.855 60.440 61.300 -0.008 0.000 1.111 210 I CB 0.914 38.725 38.000 -0.314 0.000 1.236 210 I HN -0.080 nan 8.210 nan 0.000 0.452 211 V N 6.950 127.002 119.914 0.231 0.000 2.347 211 V HA 0.381 4.513 4.120 0.021 0.000 0.280 211 V C 0.343 176.582 176.094 0.241 0.000 1.021 211 V CA -0.588 61.811 62.300 0.164 0.000 0.847 211 V CB 1.719 33.609 31.823 0.112 0.000 0.990 211 V HN 0.499 nan 8.190 nan 0.000 0.444 212 L N 4.249 125.514 121.223 0.070 0.000 2.426 212 L HA 0.283 4.635 4.340 0.021 0.000 0.271 212 L C 1.647 178.562 176.870 0.075 0.000 1.169 212 L CA -0.047 54.817 54.840 0.041 0.000 0.836 212 L CB 0.634 42.683 42.059 -0.016 0.000 1.112 212 L HN 0.702 nan 8.230 nan 0.000 0.465 213 K N 2.118 122.407 120.400 -0.186 0.000 2.057 213 K HA -0.101 4.231 4.320 0.021 0.000 0.206 213 K C 0.665 177.274 176.600 0.015 0.000 1.050 213 K CA 0.969 57.106 56.287 -0.251 0.000 0.935 213 K CB 0.226 32.218 32.500 -0.845 0.000 0.715 213 K HN 0.603 nan 8.250 nan 0.000 0.439 214 E N 2.222 122.386 120.200 -0.061 0.000 2.194 214 E HA 0.138 4.501 4.350 0.021 0.000 0.284 214 E C -2.371 174.253 176.600 0.041 0.000 1.035 214 E CA -2.715 53.677 56.400 -0.013 0.000 0.836 214 E CB 0.957 30.621 29.700 -0.060 0.000 1.070 214 E HN 0.119 nan 8.360 nan 0.000 0.401 215 P HA 0.102 nan 4.420 nan 0.000 0.274 215 P C -0.202 177.130 177.300 0.054 0.000 1.246 215 P CA -0.199 62.926 63.100 0.040 0.000 0.795 215 P CB 0.663 32.365 31.700 0.003 0.000 1.006 216 I N -2.238 118.372 120.570 0.067 0.000 2.566 216 I HA 0.471 4.653 4.170 0.021 0.000 0.303 216 I C -0.175 175.989 176.117 0.079 0.000 0.983 216 I CA -0.582 60.761 61.300 0.070 0.000 1.235 216 I CB 1.304 39.354 38.000 0.083 0.000 1.386 216 I HN 0.060 nan 8.210 nan 0.000 0.494 217 S N 4.167 119.905 115.700 0.062 0.000 2.508 217 S HA 0.643 5.126 4.470 0.021 0.000 0.284 217 S C -0.209 174.411 174.600 0.033 0.000 1.192 217 S CA -0.672 57.559 58.200 0.052 0.000 1.070 217 S CB 1.615 64.840 63.200 0.040 0.000 1.004 217 S HN 0.655 nan 8.310 nan 0.000 0.493 218 V N 0.806 120.725 119.914 0.008 0.000 3.001 218 V HA 0.888 5.021 4.120 0.021 0.000 0.314 218 V C 0.016 176.077 176.094 -0.055 0.000 1.099 218 V CA -1.085 61.192 62.300 -0.037 0.000 0.989 218 V CB 1.664 33.426 31.823 -0.101 0.000 1.040 218 V HN 0.844 nan 8.190 nan 0.000 0.434 219 S N 1.571 117.229 115.700 -0.071 0.000 2.632 219 S HA 0.317 4.799 4.470 0.021 0.000 0.267 219 S C 1.437 175.980 174.600 -0.095 0.000 1.276 219 S CA 0.137 58.299 58.200 -0.063 0.000 0.998 219 S CB 1.188 64.359 63.200 -0.048 0.000 0.953 219 S HN 1.932 nan 8.310 nan 0.000 0.547 220 S N 1.224 116.883 115.700 -0.068 0.000 2.374 220 S HA -0.235 4.248 4.470 0.021 0.000 0.227 220 S C 1.340 175.885 174.600 -0.091 0.000 1.037 220 S CA 1.567 59.725 58.200 -0.070 0.000 1.024 220 S CB -0.969 62.207 63.200 -0.040 0.000 0.861 220 S HN 0.822 nan 8.310 nan 0.000 0.456 221 E N 1.588 121.741 120.200 -0.078 0.000 2.150 221 E HA -0.064 4.298 4.350 0.021 0.000 0.193 221 E C 2.383 178.911 176.600 -0.119 0.000 0.985 221 E CA 1.244 57.598 56.400 -0.078 0.000 0.814 221 E CB -0.350 29.319 29.700 -0.051 0.000 0.752 221 E HN 0.697 nan 8.360 nan 0.000 0.466 222 Q N 0.035 119.740 119.800 -0.158 0.000 2.046 222 Q HA -0.103 4.250 4.340 0.021 0.000 0.200 222 Q C 2.241 177.967 176.000 -0.457 0.000 0.975 222 Q CA 1.572 57.230 55.803 -0.241 0.000 0.836 222 Q CB 0.017 28.618 28.738 -0.229 0.000 0.896 222 Q HN 0.212 nan 8.270 nan 0.000 0.428 223 V N 0.966 120.592 119.914 -0.480 0.000 2.515 223 V HA -0.217 3.915 4.120 0.021 0.000 0.250 223 V C 2.161 178.046 176.094 -0.348 0.000 1.058 223 V CA 1.251 63.171 62.300 -0.634 0.000 1.064 223 V CB -0.569 31.016 31.823 -0.396 0.000 0.675 223 V HN 0.323 nan 8.190 nan 0.000 0.461 224 L N -0.346 120.763 121.223 -0.189 0.000 2.131 224 L HA -0.192 4.160 4.340 0.021 0.000 0.210 224 L C 2.585 179.413 176.870 -0.069 0.000 1.092 224 L CA 1.628 56.417 54.840 -0.085 0.000 0.759 224 L CB -0.495 41.531 42.059 -0.054 0.000 0.903 224 L HN 0.300 nan 8.230 nan 0.000 0.435 225 K N -0.922 119.420 120.400 -0.096 0.000 2.211 225 K HA -0.116 4.217 4.320 0.021 0.000 0.203 225 K C 1.976 178.575 176.600 -0.002 0.000 1.050 225 K CA 0.972 57.231 56.287 -0.047 0.000 0.945 225 K CB -0.069 32.399 32.500 -0.054 0.000 0.732 225 K HN 0.070 nan 8.250 nan 0.000 0.451 226 F N 1.443 121.167 119.950 -0.378 0.000 2.134 226 F HA -0.104 4.443 4.527 0.033 0.000 0.299 226 F C 1.917 177.551 175.800 -0.276 0.000 1.097 226 F CA 1.164 58.793 58.000 -0.618 0.000 1.264 226 F CB -0.530 37.661 39.000 -1.347 0.000 1.001 226 F HN -0.060 nan 8.300 nan 0.000 0.479 227 R N 0.137 120.690 120.500 0.089 0.000 2.316 227 R HA -0.064 4.288 4.340 0.021 0.000 0.202 227 R C 1.617 177.999 176.300 0.137 0.000 1.029 227 R CA 0.520 56.763 56.100 0.238 0.000 1.018 227 R CB -0.216 30.194 30.300 0.184 0.000 0.888 227 R HN 0.279 nan 8.270 nan 0.000 0.471 228 K N 0.338 120.779 120.400 0.069 0.000 2.426 228 K HA 0.119 4.451 4.320 0.021 0.000 0.193 228 K C 0.461 177.076 176.600 0.025 0.000 1.028 228 K CA 0.030 56.338 56.287 0.035 0.000 1.047 228 K CB 0.249 32.752 32.500 0.005 0.000 0.821 228 K HN 0.064 nan 8.250 nan 0.000 0.513 229 L N 1.313 122.565 121.223 0.048 0.000 2.479 229 L HA -0.011 4.341 4.340 0.021 0.000 0.270 229 L C 0.134 177.004 176.870 -0.001 0.000 1.236 229 L CA 0.280 55.142 54.840 0.038 0.000 0.823 229 L CB 0.221 42.352 42.059 0.120 0.000 1.098 229 L HN 0.167 nan 8.230 nan 0.000 0.500 230 N N -0.394 118.299 118.700 -0.011 0.000 2.284 230 N HA 0.253 5.005 4.740 0.021 0.000 0.300 230 N C -0.048 175.472 175.510 0.016 0.000 1.047 230 N CA -0.707 52.334 53.050 -0.016 0.000 0.821 230 N CB 1.641 40.146 38.487 0.031 0.000 1.337 230 N HN 0.347 nan 8.380 nan 0.000 0.482 231 F N 0.604 120.591 119.950 0.062 0.000 2.259 231 F HA -0.069 4.448 4.527 -0.016 0.000 0.298 231 F C 1.660 177.464 175.800 0.007 0.000 1.088 231 F CA 0.384 58.404 58.000 0.034 0.000 1.358 231 F CB -0.309 38.711 39.000 0.033 0.000 1.040 231 F HN 0.492 nan 8.300 nan 0.000 0.505 232 N N 0.751 119.571 118.700 0.201 0.000 2.424 232 N HA 0.196 4.949 4.740 0.021 0.000 0.257 232 N C 0.483 176.032 175.510 0.064 0.000 1.250 232 N CA 0.230 53.342 53.050 0.102 0.000 0.946 232 N CB 0.777 39.313 38.487 0.081 0.000 1.175 232 N HN 0.095 nan 8.380 nan 0.000 0.477 233 G N -0.679 108.142 108.800 0.035 0.000 2.562 233 G HA2 0.101 4.073 3.960 0.021 0.000 0.275 233 G HA3 0.101 4.073 3.960 0.021 0.000 0.275 233 G C -0.367 174.544 174.900 0.017 0.000 1.196 233 G CA -0.558 44.555 45.100 0.021 0.000 0.908 233 G HN 0.754 nan 8.290 nan 0.000 0.524 234 E N -0.637 119.570 120.200 0.010 0.000 2.414 234 E HA 0.324 4.686 4.350 0.021 0.000 0.263 234 E C 1.251 177.855 176.600 0.005 0.000 1.000 234 E CA 0.881 57.286 56.400 0.007 0.000 0.914 234 E CB 0.089 29.790 29.700 0.002 0.000 0.948 234 E HN 1.077 nan 8.360 nan 0.000 0.444 235 G N 3.408 112.211 108.800 0.006 0.000 2.136 235 G HA2 -0.271 3.702 3.960 0.021 0.000 0.242 235 G HA3 -0.271 3.702 3.960 0.021 0.000 0.242 235 G C -0.256 174.647 174.900 0.004 0.000 0.989 235 G CA 0.476 45.578 45.100 0.004 0.000 0.682 235 G HN 0.579 nan 8.290 nan 0.000 0.522 236 E N -0.071 120.134 120.200 0.008 0.000 2.299 236 E HA 0.500 4.863 4.350 0.021 0.000 0.265 236 E C -2.650 173.960 176.600 0.016 0.000 0.911 236 E CA -2.363 54.042 56.400 0.008 0.000 0.789 236 E CB 1.580 31.285 29.700 0.009 0.000 1.246 236 E HN 0.055 nan 8.360 nan 0.000 0.427 237 P HA -0.082 nan 4.420 nan 0.000 0.264 237 P C -0.779 176.545 177.300 0.041 0.000 1.183 237 P CA 0.339 63.454 63.100 0.025 0.000 0.763 237 P CB 0.390 32.102 31.700 0.021 0.000 0.807 238 E N 2.872 123.098 120.200 0.044 0.000 2.290 238 E HA 0.056 4.418 4.350 0.021 0.000 0.277 238 E C -0.505 176.143 176.600 0.079 0.000 1.035 238 E CA -0.195 56.238 56.400 0.055 0.000 0.873 238 E CB 0.336 30.062 29.700 0.043 0.000 1.029 238 E HN 0.289 nan 8.360 nan 0.000 0.419 239 E N 4.775 125.043 120.200 0.114 0.000 2.255 239 E HA 0.215 4.577 4.350 0.021 0.000 0.256 239 E C -0.485 176.205 176.600 0.150 0.000 0.887 239 E CA -0.611 55.891 56.400 0.171 0.000 0.782 239 E CB 1.363 31.209 29.700 0.243 0.000 1.214 239 E HN 0.589 nan 8.360 nan 0.000 0.417 240 L N 2.528 123.802 121.223 0.085 0.000 2.490 240 L HA 0.180 4.532 4.340 0.021 0.000 0.274 240 L C 1.120 177.816 176.870 -0.290 0.000 1.201 240 L CA 0.156 54.982 54.840 -0.024 0.000 0.869 240 L CB 0.284 42.364 42.059 0.034 0.000 1.123 240 L HN 0.416 nan 8.230 nan 0.000 0.484 241 M N 6.097 125.386 119.600 -0.518 0.000 2.557 241 M HA 0.323 4.815 4.480 0.021 0.000 0.328 241 M C -0.788 175.262 176.300 -0.416 0.000 1.423 241 M CA -0.304 54.310 55.300 -1.143 0.000 1.418 241 M CB -0.141 32.081 32.600 -0.629 0.000 1.381 241 M HN 0.460 nan 8.290 nan 0.000 0.467 242 V N 0.939 120.620 119.914 -0.389 0.000 3.114 242 V HA 0.566 4.698 4.120 0.021 0.000 0.308 242 V C -0.411 175.648 176.094 -0.059 0.000 1.168 242 V CA -0.914 61.331 62.300 -0.091 0.000 1.015 242 V CB 1.962 33.869 31.823 0.140 0.000 1.050 242 V HN 0.738 nan 8.190 nan 0.000 0.433 243 D N 2.179 122.582 120.400 0.005 0.000 2.723 243 D HA -0.153 4.500 4.640 0.021 0.000 0.236 243 D C 0.243 176.343 176.300 -0.334 0.000 1.138 243 D CA 1.371 55.410 54.000 0.064 0.000 0.676 243 D CB -0.905 39.940 40.800 0.075 0.000 1.069 243 D HN 1.077 nan 8.370 nan 0.000 0.430 244 N N 0.468 118.884 118.700 -0.473 0.000 3.052 244 N HA 0.074 4.826 4.740 0.021 0.000 0.302 244 N C -0.088 175.144 175.510 -0.463 0.000 1.332 244 N CA -0.536 51.838 53.050 -1.128 0.000 1.129 244 N CB -0.450 37.543 38.487 -0.824 0.000 1.436 244 N HN 0.451 nan 8.380 nan 0.000 0.536 245 W N -0.542 120.621 121.300 -0.228 0.000 2.864 245 W HA 0.548 5.219 4.660 0.019 0.000 0.343 245 W C -0.680 175.979 176.519 0.234 0.000 1.109 245 W CA -1.065 56.331 57.345 0.086 0.000 1.192 245 W CB 0.800 30.295 29.460 0.060 0.000 1.426 245 W HN -0.124 nan 8.180 nan 0.000 0.529 246 R N 3.325 124.070 120.500 0.408 0.000 2.368 246 R HA 0.464 4.816 4.340 0.021 0.000 0.302 246 R C -2.199 174.268 176.300 0.278 0.000 1.002 246 R CA -1.532 54.686 56.100 0.196 0.000 0.929 246 R CB 1.726 32.160 30.300 0.223 0.000 1.073 246 R HN 0.142 nan 8.270 nan 0.000 0.464 247 P HA 0.111 nan 4.420 nan 0.000 0.276 247 P C -1.082 176.270 177.300 0.086 0.000 1.261 247 P CA -0.399 62.846 63.100 0.243 0.000 0.800 247 P CB 0.571 32.352 31.700 0.136 0.000 1.066 248 A N 1.455 124.309 122.820 0.058 0.000 2.498 248 A HA 0.189 4.521 4.320 0.021 0.000 0.239 248 A C 0.374 177.942 177.584 -0.028 0.000 1.068 248 A CA 0.155 52.179 52.037 -0.021 0.000 0.766 248 A CB -0.441 18.538 19.000 -0.034 0.000 1.003 248 A HN 0.414 nan 8.150 nan 0.000 0.497 249 Q N 0.810 120.585 119.800 -0.042 0.000 2.241 249 Q HA 0.474 4.826 4.340 0.021 0.000 0.262 249 Q C -2.524 173.456 176.000 -0.034 0.000 1.014 249 Q CA -2.119 53.668 55.803 -0.028 0.000 0.885 249 Q CB 0.244 28.981 28.738 -0.002 0.000 1.311 249 Q HN 0.470 nan 8.270 nan 0.000 0.461 250 P HA -0.023 nan 4.420 nan 0.000 0.264 250 P C 0.516 177.804 177.300 -0.021 0.000 1.193 250 P CA -0.041 63.045 63.100 -0.024 0.000 0.763 250 P CB 0.467 32.159 31.700 -0.015 0.000 0.810 251 L N 4.066 125.266 121.223 -0.037 0.000 2.156 251 L HA -0.098 4.255 4.340 0.021 0.000 0.208 251 L C 1.065 177.936 176.870 0.002 0.000 1.095 251 L CA 1.568 56.384 54.840 -0.040 0.000 0.770 251 L CB -0.719 41.300 42.059 -0.068 0.000 0.914 251 L HN 0.427 nan 8.230 nan 0.000 0.439 252 K N -1.144 119.257 120.400 0.002 0.000 1.882 252 K HA -0.362 3.971 4.320 0.021 0.000 0.199 252 K C 0.293 176.905 176.600 0.021 0.000 1.562 252 K CA 1.601 57.897 56.287 0.015 0.000 0.515 252 K CB -1.306 31.209 32.500 0.025 0.000 0.682 252 K HN 0.321 nan 8.250 nan 0.000 0.843 253 N N 2.134 120.854 118.700 0.033 0.000 3.324 253 N HA 0.119 4.871 4.740 0.021 0.000 0.302 253 N C -1.177 174.364 175.510 0.051 0.000 1.360 253 N CA 0.057 53.128 53.050 0.035 0.000 1.190 253 N CB 0.134 38.641 38.487 0.033 0.000 1.462 253 N HN 0.229 nan 8.380 nan 0.000 0.532 254 R N 0.302 120.835 120.500 0.054 0.000 2.807 254 R HA 0.419 4.771 4.340 0.021 0.000 0.276 254 R C -0.700 175.637 176.300 0.061 0.000 0.979 254 R CA -0.782 55.367 56.100 0.081 0.000 0.928 254 R CB 1.990 32.367 30.300 0.128 0.000 1.191 254 R HN 0.335 nan 8.270 nan 0.000 0.471 255 Q N 1.733 121.584 119.800 0.085 0.000 2.337 255 Q HA 0.468 4.820 4.340 0.021 0.000 0.266 255 Q C -0.668 175.402 176.000 0.117 0.000 1.023 255 Q CA -0.679 55.167 55.803 0.072 0.000 0.829 255 Q CB 2.674 31.449 28.738 0.061 0.000 1.306 255 Q HN 0.416 nan 8.270 nan 0.000 0.449 256 I N 2.713 123.336 120.570 0.088 0.000 2.331 256 I HA 0.294 4.476 4.170 0.021 0.000 0.292 256 I C -0.097 176.117 176.117 0.161 0.000 0.998 256 I CA -0.703 60.685 61.300 0.146 0.000 1.267 256 I CB 0.669 38.693 38.000 0.040 0.000 1.386 256 I HN 0.222 nan 8.210 nan 0.000 0.476 257 K N 4.993 125.520 120.400 0.211 0.000 2.164 257 K HA 0.738 5.070 4.320 0.021 0.000 0.258 257 K C -0.603 176.099 176.600 0.171 0.000 0.951 257 K CA -0.612 55.760 56.287 0.141 0.000 0.844 257 K CB 2.324 34.879 32.500 0.091 0.000 1.099 257 K HN 0.666 nan 8.250 nan 0.000 0.435 258 A N 0.804 123.638 122.820 0.022 0.000 2.324 258 A HA 0.338 4.670 4.320 0.021 0.000 0.330 258 A C 0.855 178.258 177.584 -0.301 0.000 1.165 258 A CA -0.398 51.504 52.037 -0.224 0.000 0.813 258 A CB 0.658 19.354 19.000 -0.507 0.000 1.197 258 A HN 0.728 nan 8.150 nan 0.000 0.484 259 S N 0.601 116.021 115.700 -0.468 0.000 2.593 259 S HA 0.311 4.793 4.470 0.021 0.000 0.217 259 S C 0.083 174.706 174.600 0.038 0.000 0.966 259 S CA 0.220 58.192 58.200 -0.380 0.000 0.914 259 S CB -0.729 61.829 63.200 -1.070 0.000 0.776 259 S HN 1.139 nan 8.310 nan 0.000 0.523 260 F N -0.159 119.747 119.950 -0.074 0.000 2.599 260 F HA 0.809 5.348 4.527 0.020 0.000 0.311 260 F C -0.525 175.103 175.800 -0.287 0.000 1.076 260 F CA -1.568 56.312 58.000 -0.199 0.000 0.937 260 F CB 1.092 39.942 39.000 -0.250 0.000 1.282 260 F HN -0.272 nan 8.300 nan 0.000 0.460 261 K N 0.000 120.151 120.400 -0.415 0.000 2.780 261 K HA 0.000 4.332 4.320 0.021 0.000 0.191 261 K CA 0.000 56.060 56.287 -0.379 0.000 0.838 261 K CB 0.000 32.225 32.500 -0.458 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543