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 1eou_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTKYGDFGK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.398 175.328 0.117 0.000 0.993 3 H CA 0.000 56.060 56.048 0.021 0.000 1.023 3 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 4 H N 0.376 119.362 119.070 -0.140 0.000 3.780 4 H HA 0.296 4.862 4.556 0.016 0.000 0.122 4 H C 1.158 176.439 175.328 -0.078 0.000 1.563 4 H CA 0.091 56.108 56.048 -0.052 0.000 1.505 4 H CB 0.374 30.184 29.762 0.081 0.000 0.874 4 H HN 0.745 nan 8.280 nan 0.000 0.633 5 W N 1.100 122.452 121.300 0.087 0.000 2.079 5 W HA 0.451 5.137 4.660 0.044 0.000 0.354 5 W C -0.256 176.211 176.519 -0.087 0.000 1.302 5 W CA -0.040 57.293 57.345 -0.021 0.000 1.281 5 W CB -0.173 29.078 29.460 -0.348 0.000 1.165 5 W HN 0.579 nan 8.180 nan 0.000 0.603 6 G N 0.299 109.206 108.800 0.178 0.000 2.677 6 G HA2 0.411 4.378 3.960 0.012 0.000 0.283 6 G HA3 0.411 4.378 3.960 0.012 0.000 0.283 6 G C -1.841 173.040 174.900 -0.031 0.000 1.221 6 G CA -0.729 44.255 45.100 -0.192 0.000 0.851 6 G HN 0.458 nan 8.290 nan 0.000 0.504 7 Y N 0.650 120.947 120.300 -0.005 0.000 2.641 7 Y HA 0.439 4.988 4.550 -0.001 0.000 0.248 7 Y C 1.584 177.423 175.900 -0.103 0.000 1.170 7 Y CA -0.143 57.958 58.100 0.002 0.000 1.201 7 Y CB 1.000 39.470 38.460 0.016 0.000 1.232 7 Y HN 0.660 nan 8.280 nan 0.000 0.537 8 G N 0.050 108.842 108.800 -0.013 0.000 2.563 8 G HA2 0.116 4.083 3.960 0.012 0.000 0.283 8 G HA3 0.116 4.083 3.960 0.012 0.000 0.283 8 G C 0.854 175.736 174.900 -0.029 0.000 1.309 8 G CA -0.275 44.815 45.100 -0.017 0.000 1.022 8 G HN 0.066 nan 8.290 nan 0.000 0.501 9 K N -0.958 119.423 120.400 -0.031 0.000 2.057 9 K HA -0.080 4.247 4.320 0.012 0.000 0.207 9 K C 2.016 178.456 176.600 -0.267 0.000 1.049 9 K CA 1.684 57.879 56.287 -0.154 0.000 0.931 9 K CB -0.343 32.011 32.500 -0.244 0.000 0.714 9 K HN 0.607 nan 8.250 nan 0.000 0.440 10 H N -1.149 117.839 119.070 -0.136 0.000 2.553 10 H HA 0.176 4.738 4.556 0.010 0.000 0.265 10 H C 0.199 175.029 175.328 -0.830 0.000 0.964 10 H CA 0.824 56.633 56.048 -0.399 0.000 1.156 10 H CB 0.198 29.834 29.762 -0.209 0.000 1.411 10 H HN 0.378 nan 8.280 nan 0.000 0.558 11 N N -0.694 117.794 118.700 -0.353 0.000 2.142 11 N HA 0.098 4.845 4.740 0.012 0.000 0.233 11 N C 0.692 176.277 175.510 0.124 0.000 1.335 11 N CA 0.238 53.193 53.050 -0.159 0.000 0.837 11 N CB -0.083 38.382 38.487 -0.037 0.000 1.238 11 N HN 0.160 nan 8.380 nan 0.000 0.501 12 G N 1.344 110.156 108.800 0.021 0.000 2.553 12 G HA2 0.306 4.273 3.960 0.012 0.000 0.278 12 G HA3 0.306 4.273 3.960 0.012 0.000 0.278 12 G C -1.444 173.019 174.900 -0.729 0.000 1.349 12 G CA -1.092 43.922 45.100 -0.143 0.000 1.037 12 G HN -0.077 nan 8.290 nan 0.000 0.508 13 P HA -0.148 nan 4.420 nan 0.000 0.218 13 P C 1.467 178.306 177.300 -0.768 0.000 1.152 13 P CA 1.232 63.291 63.100 -1.735 0.000 0.857 13 P CB 0.223 31.268 31.700 -1.090 0.000 0.787 14 E N -2.187 117.762 120.200 -0.419 0.000 2.482 14 E HA -0.112 4.245 4.350 0.012 0.000 0.196 14 E C 1.640 178.165 176.600 -0.125 0.000 1.047 14 E CA 0.802 57.063 56.400 -0.232 0.000 0.869 14 E CB -0.619 28.936 29.700 -0.243 0.000 0.836 14 E HN 0.555 nan 8.360 nan 0.000 0.520 15 H N -1.863 117.167 119.070 -0.066 0.000 2.604 15 H HA 0.009 4.574 4.556 0.014 0.000 0.273 15 H C 1.315 176.745 175.328 0.171 0.000 0.971 15 H CA 0.059 56.146 56.048 0.064 0.000 1.249 15 H CB 0.165 29.970 29.762 0.070 0.000 1.449 15 H HN 0.189 nan 8.280 nan 0.000 0.512 16 W N 2.098 123.503 121.300 0.176 0.000 2.308 16 W HA -0.209 4.458 4.660 0.012 0.000 0.301 16 W C 2.525 179.141 176.519 0.161 0.000 1.220 16 W CA 1.618 59.065 57.345 0.170 0.000 1.240 16 W CB -1.414 28.089 29.460 0.071 0.000 1.142 16 W HN 0.588 nan 8.180 nan 0.000 0.521 17 H N -0.696 118.558 119.070 0.306 0.000 2.460 17 H HA -0.106 4.457 4.556 0.012 0.000 0.297 17 H C 1.917 177.314 175.328 0.114 0.000 1.103 17 H CA 2.059 58.217 56.048 0.184 0.000 1.292 17 H CB -0.734 29.083 29.762 0.092 0.000 1.376 17 H HN 0.063 nan 8.280 nan 0.000 0.531 18 K N -0.024 120.025 120.400 -0.584 0.000 2.032 18 K HA -0.142 4.185 4.320 0.012 0.000 0.209 18 K C 1.284 177.739 176.600 -0.242 0.000 1.048 18 K CA 1.783 57.819 56.287 -0.419 0.000 0.927 18 K CB 0.025 32.314 32.500 -0.351 0.000 0.712 18 K HN 0.373 nan 8.250 nan 0.000 0.441 19 D N -1.163 119.072 120.400 -0.276 0.000 2.327 19 D HA 0.038 4.685 4.640 0.012 0.000 0.205 19 D C -0.380 175.402 176.300 -0.863 0.000 0.989 19 D CA 0.666 54.304 54.000 -0.603 0.000 0.873 19 D CB 0.396 40.689 40.800 -0.846 0.000 0.955 19 D HN 0.021 nan 8.370 nan 0.000 0.515 20 F N -0.161 119.781 119.950 -0.013 0.000 2.686 20 F HA 0.314 4.847 4.527 0.010 0.000 0.365 20 F C -1.777 174.052 175.800 0.048 0.000 1.196 20 F CA -2.105 55.892 58.000 -0.005 0.000 1.198 20 F CB 1.850 40.816 39.000 -0.056 0.000 1.454 20 F HN -0.235 nan 8.300 nan 0.000 0.539 21 P HA -0.231 nan 4.420 nan 0.000 0.217 21 P C 2.027 179.411 177.300 0.141 0.000 1.148 21 P CA 1.164 64.347 63.100 0.137 0.000 0.834 21 P CB 0.421 32.167 31.700 0.077 0.000 0.783 22 I N -0.279 120.373 120.570 0.137 0.000 2.657 22 I HA -0.184 3.993 4.170 0.012 0.000 0.261 22 I C 1.935 178.123 176.117 0.117 0.000 1.212 22 I CA 0.673 62.038 61.300 0.108 0.000 1.453 22 I CB -0.984 37.071 38.000 0.093 0.000 1.092 22 I HN -0.150 nan 8.210 nan 0.000 0.452 23 A N -0.104 122.815 122.820 0.165 0.000 2.032 23 A HA -0.221 4.106 4.320 0.012 0.000 0.221 23 A C 2.018 179.671 177.584 0.114 0.000 1.165 23 A CA 1.612 53.752 52.037 0.172 0.000 0.645 23 A CB -0.531 18.634 19.000 0.275 0.000 0.807 23 A HN 0.532 nan 8.150 nan 0.000 0.453 24 K N -0.095 120.360 120.400 0.092 0.000 2.576 24 K HA 0.265 4.592 4.320 0.012 0.000 0.209 24 K C 0.872 177.496 176.600 0.041 0.000 1.049 24 K CA 0.064 56.376 56.287 0.041 0.000 1.140 24 K CB 0.570 33.075 32.500 0.008 0.000 0.871 24 K HN 0.385 nan 8.250 nan 0.000 0.479 25 G N 0.813 109.647 108.800 0.058 0.000 2.553 25 G HA2 -0.025 3.942 3.960 0.012 0.000 0.278 25 G HA3 -0.025 3.942 3.960 0.012 0.000 0.278 25 G C 0.545 175.475 174.900 0.050 0.000 1.349 25 G CA -0.328 44.804 45.100 0.053 0.000 1.037 25 G HN 0.096 nan 8.290 nan 0.000 0.508 26 E N -0.590 119.641 120.200 0.052 0.000 2.442 26 E HA -0.007 4.350 4.350 0.012 0.000 0.195 26 E C 1.297 177.942 176.600 0.075 0.000 1.030 26 E CA 0.336 56.768 56.400 0.053 0.000 0.869 26 E CB 0.258 29.986 29.700 0.047 0.000 0.857 26 E HN 0.636 nan 8.360 nan 0.000 0.505 27 R N 0.467 121.023 120.500 0.093 0.000 2.638 27 R HA 0.265 4.612 4.340 0.012 0.000 0.269 27 R C -0.233 176.165 176.300 0.164 0.000 1.393 27 R CA -0.405 55.777 56.100 0.138 0.000 1.531 27 R CB 0.355 30.738 30.300 0.138 0.000 1.327 27 R HN -0.240 nan 8.270 nan 0.000 0.709 28 Q N 0.867 120.750 119.800 0.138 0.000 2.227 28 Q HA 0.425 4.772 4.340 0.012 0.000 0.245 28 Q C -0.489 175.601 176.000 0.149 0.000 0.926 28 Q CA -0.309 55.575 55.803 0.134 0.000 0.895 28 Q CB 2.200 30.992 28.738 0.090 0.000 1.230 28 Q HN 0.387 nan 8.270 nan 0.000 0.450 29 S N 1.974 117.750 115.700 0.127 0.000 2.568 29 S HA 0.654 5.131 4.470 0.012 0.000 0.293 29 S C -2.343 172.209 174.600 -0.081 0.000 1.089 29 S CA -1.116 57.087 58.200 0.005 0.000 0.945 29 S CB 2.079 65.257 63.200 -0.036 0.000 1.077 29 S HN 0.437 nan 8.310 nan 0.000 0.485 30 P HA 0.543 nan 4.420 nan 0.000 0.293 30 P C -0.896 176.233 177.300 -0.285 0.000 1.304 30 P CA -0.442 62.296 63.100 -0.604 0.000 0.767 30 P CB 0.522 31.656 31.700 -0.944 0.000 1.247 31 V N -4.692 115.068 119.914 -0.256 0.000 3.181 31 V HA 0.584 4.711 4.120 0.012 0.000 0.308 31 V C -1.051 174.992 176.094 -0.085 0.000 1.214 31 V CA -1.054 61.149 62.300 -0.162 0.000 1.053 31 V CB 1.427 33.074 31.823 -0.293 0.000 1.069 31 V HN 0.437 nan 8.190 nan 0.000 0.441 32 D N 0.482 120.823 120.400 -0.098 0.000 2.256 32 D HA 0.485 5.132 4.640 0.012 0.000 0.250 32 D C -0.490 175.723 176.300 -0.146 0.000 1.093 32 D CA -0.198 53.754 54.000 -0.079 0.000 0.882 32 D CB 1.135 41.891 40.800 -0.073 0.000 1.185 32 D HN 0.673 nan 8.370 nan 0.000 0.437 33 I N 3.455 123.919 120.570 -0.177 0.000 2.307 33 I HA 0.103 4.280 4.170 0.012 0.000 0.287 33 I C 0.162 176.065 176.117 -0.357 0.000 1.054 33 I CA -0.466 60.624 61.300 -0.349 0.000 1.218 33 I CB 0.970 38.630 38.000 -0.566 0.000 1.398 33 I HN 0.367 nan 8.210 nan 0.000 0.475 34 D N 5.891 126.137 120.400 -0.256 0.000 2.383 34 D HA -0.013 4.634 4.640 0.012 0.000 0.245 34 D C 1.551 177.739 176.300 -0.187 0.000 1.263 34 D CA 0.032 53.937 54.000 -0.159 0.000 0.936 34 D CB 1.061 41.818 40.800 -0.072 0.000 1.053 34 D HN 0.676 nan 8.370 nan 0.000 0.507 35 T N 1.322 115.737 114.554 -0.233 0.000 2.778 35 T HA -0.245 4.112 4.350 0.012 0.000 0.269 35 T C 1.533 176.141 174.700 -0.154 0.000 1.050 35 T CA 1.144 63.138 62.100 -0.177 0.000 1.137 35 T CB -0.240 68.551 68.868 -0.129 0.000 0.860 35 T HN 0.500 nan 8.240 nan 0.000 0.468 36 H N 0.489 119.575 119.070 0.027 0.000 2.436 36 H HA 0.111 4.674 4.556 0.012 0.000 0.294 36 H C 2.361 177.701 175.328 0.020 0.000 1.048 36 H CA 1.625 57.695 56.048 0.036 0.000 1.353 36 H CB -0.262 29.512 29.762 0.020 0.000 1.414 36 H HN 0.449 nan 8.280 nan 0.000 0.536 37 T N 0.731 115.336 114.554 0.086 0.000 3.009 37 T HA 0.170 4.527 4.350 0.012 0.000 0.258 37 T C 1.144 175.855 174.700 0.018 0.000 1.063 37 T CA 0.368 62.493 62.100 0.041 0.000 1.139 37 T CB -0.153 68.722 68.868 0.012 0.000 0.890 37 T HN 0.324 nan 8.240 nan 0.000 0.471 38 A N 2.230 125.046 122.820 -0.007 0.000 2.546 38 A HA 0.248 4.575 4.320 0.012 0.000 0.243 38 A C 0.355 177.963 177.584 0.040 0.000 1.063 38 A CA 0.267 52.313 52.037 0.015 0.000 0.757 38 A CB -0.004 19.014 19.000 0.031 0.000 0.991 38 A HN 0.288 nan 8.150 nan 0.000 0.503 39 K N 2.230 122.647 120.400 0.029 0.000 2.159 39 K HA 0.291 4.618 4.320 0.012 0.000 0.266 39 K C -0.914 175.679 176.600 -0.011 0.000 0.975 39 K CA -0.611 55.690 56.287 0.023 0.000 0.865 39 K CB 0.787 33.298 32.500 0.019 0.000 1.087 39 K HN 0.693 nan 8.250 nan 0.000 0.446 40 Y N 3.213 123.448 120.300 -0.110 0.000 2.632 40 Y HA -0.034 4.523 4.550 0.011 0.000 0.329 40 Y C -0.368 175.477 175.900 -0.092 0.000 1.174 40 Y CA 0.235 58.240 58.100 -0.158 0.000 1.469 40 Y CB 0.480 38.860 38.460 -0.134 0.000 1.242 40 Y HN 0.487 nan 8.280 nan 0.000 0.540 41 D N 9.064 128.950 120.400 -0.856 0.000 2.460 41 D HA 0.265 4.912 4.640 0.012 0.000 0.232 41 D C -2.084 173.666 176.300 -0.916 0.000 1.079 41 D CA -2.466 51.139 54.000 -0.658 0.000 0.864 41 D CB 1.646 42.261 40.800 -0.309 0.000 1.048 41 D HN 0.374 nan 8.370 nan 0.000 0.523 42 P HA -0.079 nan 4.420 nan 0.000 0.226 42 P C 1.041 178.235 177.300 -0.176 0.000 1.153 42 P CA 0.515 63.377 63.100 -0.397 0.000 0.777 42 P CB 0.107 31.784 31.700 -0.038 0.000 0.794 43 S N -1.329 114.272 115.700 -0.166 0.000 2.607 43 S HA 0.049 4.526 4.470 0.012 0.000 0.224 43 S C 0.733 175.293 174.600 -0.066 0.000 0.969 43 S CA -0.248 57.902 58.200 -0.083 0.000 0.927 43 S CB -1.171 61.992 63.200 -0.062 0.000 0.772 43 S HN 0.029 nan 8.310 nan 0.000 0.533 44 L N 2.034 123.199 121.223 -0.098 0.000 2.349 44 L HA 0.358 4.705 4.340 0.012 0.000 0.275 44 L C 0.285 177.156 176.870 0.002 0.000 1.115 44 L CA -0.430 54.391 54.840 -0.032 0.000 0.820 44 L CB 0.862 42.896 42.059 -0.041 0.000 1.135 44 L HN 0.141 nan 8.230 nan 0.000 0.445 45 K N 3.534 123.950 120.400 0.027 0.000 2.087 45 K HA 0.392 4.719 4.320 0.012 0.000 0.255 45 K C -2.367 174.264 176.600 0.051 0.000 0.988 45 K CA -1.776 54.526 56.287 0.026 0.000 0.915 45 K CB 0.337 32.843 32.500 0.010 0.000 1.043 45 K HN 0.262 nan 8.250 nan 0.000 0.457 46 P HA -0.073 nan 4.420 nan 0.000 0.265 46 P C -0.451 176.871 177.300 0.038 0.000 1.193 46 P CA 0.057 63.186 63.100 0.049 0.000 0.765 46 P CB 0.415 32.128 31.700 0.022 0.000 0.823 47 L N 2.478 123.745 121.223 0.073 0.000 2.426 47 L HA 0.197 4.544 4.340 0.012 0.000 0.271 47 L C 0.486 177.315 176.870 -0.069 0.000 1.169 47 L CA 0.454 55.284 54.840 -0.016 0.000 0.836 47 L CB 0.638 42.697 42.059 0.001 0.000 1.112 47 L HN 0.395 nan 8.230 nan 0.000 0.465 48 S N 3.820 119.445 115.700 -0.125 0.000 2.774 48 S HA 0.467 4.944 4.470 0.012 0.000 0.297 48 S C -0.967 173.512 174.600 -0.203 0.000 1.143 48 S CA -0.646 57.474 58.200 -0.133 0.000 1.090 48 S CB 1.107 64.250 63.200 -0.095 0.000 1.019 48 S HN 0.306 nan 8.310 nan 0.000 0.482 49 V N 4.852 124.611 119.914 -0.257 0.000 2.328 49 V HA 0.495 4.622 4.120 0.012 0.000 0.278 49 V C -0.098 175.761 176.094 -0.391 0.000 1.021 49 V CA -0.561 61.477 62.300 -0.435 0.000 0.838 49 V CB 1.321 32.790 31.823 -0.590 0.000 0.999 49 V HN 0.873 nan 8.190 nan 0.000 0.447 50 S N 4.986 120.523 115.700 -0.272 0.000 2.577 50 S HA 0.478 4.955 4.470 0.012 0.000 0.294 50 S C -0.293 174.379 174.600 0.120 0.000 1.161 50 S CA -0.375 57.772 58.200 -0.089 0.000 1.143 50 S CB 0.260 63.441 63.200 -0.032 0.000 0.991 50 S HN 0.654 nan 8.310 nan 0.000 0.475 51 Y N 1.590 121.874 120.300 -0.027 0.000 2.531 51 Y HA 0.109 4.668 4.550 0.014 0.000 0.249 51 Y C 1.911 177.806 175.900 -0.007 0.000 1.168 51 Y CA -1.453 56.633 58.100 -0.023 0.000 1.226 51 Y CB -0.310 38.133 38.460 -0.029 0.000 1.177 51 Y HN 0.612 nan 8.280 nan 0.000 0.527 52 D N -0.393 120.087 120.400 0.134 0.000 2.190 52 D HA -0.201 4.446 4.640 0.012 0.000 0.200 52 D C 0.712 177.054 176.300 0.070 0.000 0.992 52 D CA 1.171 55.217 54.000 0.077 0.000 0.854 52 D CB 0.094 40.918 40.800 0.040 0.000 0.936 52 D HN 0.257 nan 8.370 nan 0.000 0.462 53 Q N 0.285 120.132 119.800 0.077 0.000 2.188 53 Q HA 0.369 4.716 4.340 0.012 0.000 0.212 53 Q C 0.091 176.140 176.000 0.081 0.000 0.846 53 Q CA -0.254 55.588 55.803 0.065 0.000 0.989 53 Q CB 0.995 29.763 28.738 0.049 0.000 1.114 53 Q HN 0.334 nan 8.270 nan 0.000 0.488 54 A N 1.092 123.969 122.820 0.096 0.000 2.511 54 A HA 0.271 4.598 4.320 0.012 0.000 0.242 54 A C 0.087 177.802 177.584 0.219 0.000 1.069 54 A CA 0.468 52.578 52.037 0.122 0.000 0.763 54 A CB 0.229 19.251 19.000 0.037 0.000 1.001 54 A HN 0.115 nan 8.150 nan 0.000 0.498 55 T N 2.514 117.250 114.554 0.304 0.000 2.977 55 T HA 0.438 4.795 4.350 0.012 0.000 0.346 55 T C 0.211 175.033 174.700 0.204 0.000 1.140 55 T CA -0.116 62.113 62.100 0.216 0.000 1.040 55 T CB 0.420 69.367 68.868 0.131 0.000 1.046 55 T HN 0.909 nan 8.240 nan 0.000 0.494 56 S N 3.191 118.904 115.700 0.021 0.000 2.580 56 S HA 0.536 5.013 4.470 0.012 0.000 0.274 56 S C 0.763 175.233 174.600 -0.216 0.000 1.329 56 S CA -0.813 57.121 58.200 -0.444 0.000 1.036 56 S CB 0.932 63.924 63.200 -0.346 0.000 0.919 56 S HN 0.588 nan 8.310 nan 0.000 0.515 57 L N 0.549 121.628 121.223 -0.241 0.000 2.638 57 L HA 0.489 4.836 4.340 0.012 0.000 0.195 57 L C 1.064 177.903 176.870 -0.052 0.000 1.065 57 L CA -0.095 54.684 54.840 -0.102 0.000 0.859 57 L CB 0.197 42.214 42.059 -0.070 0.000 1.269 57 L HN 0.804 nan 8.230 nan 0.000 0.484 58 R N 0.129 120.586 120.500 -0.072 0.000 2.692 58 R HA 0.485 4.832 4.340 0.012 0.000 0.269 58 R C -2.135 174.093 176.300 -0.118 0.000 1.030 58 R CA -0.581 55.499 56.100 -0.034 0.000 0.882 58 R CB 2.647 32.917 30.300 -0.049 0.000 1.250 58 R HN 0.038 nan 8.270 nan 0.000 0.465 59 I N 3.468 123.939 120.570 -0.165 0.000 2.474 59 I HA 0.495 4.672 4.170 0.012 0.000 0.294 59 I C -1.653 174.348 176.117 -0.193 0.000 1.005 59 I CA -1.087 60.031 61.300 -0.303 0.000 1.113 59 I CB 1.690 39.306 38.000 -0.639 0.000 1.289 59 I HN 0.648 nan 8.210 nan 0.000 0.436 60 L N 7.759 128.901 121.223 -0.135 0.000 2.408 60 L HA 0.555 4.902 4.340 0.012 0.000 0.268 60 L C -1.360 175.489 176.870 -0.036 0.000 0.986 60 L CA -0.356 54.432 54.840 -0.087 0.000 0.820 60 L CB 1.794 43.806 42.059 -0.078 0.000 1.303 60 L HN 0.631 nan 8.230 nan 0.000 0.411 61 N N 2.546 121.225 118.700 -0.036 0.000 2.462 61 N HA 0.175 4.922 4.740 0.012 0.000 0.242 61 N C -0.318 175.172 175.510 -0.033 0.000 1.010 61 N CA -0.301 52.748 53.050 -0.002 0.000 0.939 61 N CB 0.682 39.163 38.487 -0.010 0.000 1.127 61 N HN 0.788 nan 8.380 nan 0.000 0.509 62 N N 3.093 121.744 118.700 -0.082 0.000 2.276 62 N HA 0.174 4.921 4.740 0.012 0.000 0.212 62 N C 1.072 176.541 175.510 -0.068 0.000 1.127 62 N CA 0.291 53.276 53.050 -0.108 0.000 0.834 62 N CB 0.141 38.512 38.487 -0.194 0.000 1.014 62 N HN 0.658 nan 8.380 nan 0.000 0.491 63 G N 0.554 109.355 108.800 0.002 0.000 2.284 63 G HA2 -0.362 3.605 3.960 0.012 0.000 0.230 63 G HA3 -0.362 3.605 3.960 0.012 0.000 0.230 63 G C 0.694 175.784 174.900 0.317 0.000 1.021 63 G CA 0.533 45.708 45.100 0.125 0.000 0.619 63 G HN 0.760 nan 8.290 nan 0.000 0.510 64 H N -1.085 118.109 119.070 0.207 0.000 3.360 64 H HA 0.802 5.367 4.556 0.014 0.000 0.262 64 H C 0.688 176.134 175.328 0.197 0.000 1.149 64 H CA 0.734 57.008 56.048 0.377 0.000 1.181 64 H CB 0.357 30.351 29.762 0.386 0.000 1.564 64 H HN 1.382 nan 8.280 nan 0.000 0.565 65 A N 0.697 123.426 122.820 -0.151 0.000 2.483 65 A HA 0.492 4.819 4.320 0.012 0.000 0.294 65 A C -1.936 175.622 177.584 -0.043 0.000 1.077 65 A CA -0.752 51.225 52.037 -0.101 0.000 0.633 65 A CB 0.488 19.374 19.000 -0.190 0.000 1.318 65 A HN 0.357 nan 8.150 nan 0.000 0.455 66 F N 0.036 120.013 119.950 0.045 0.000 2.508 66 F HA 0.778 5.298 4.527 -0.010 0.000 0.325 66 F C -0.475 175.288 175.800 -0.061 0.000 1.090 66 F CA -1.015 56.941 58.000 -0.075 0.000 0.945 66 F CB 1.233 40.137 39.000 -0.160 0.000 1.156 66 F HN 0.497 nan 8.300 nan 0.000 0.463 67 N N 1.893 120.617 118.700 0.041 0.000 2.372 67 N HA 0.556 5.303 4.740 0.012 0.000 0.291 67 N C -1.663 173.748 175.510 -0.164 0.000 1.024 67 N CA -1.018 51.995 53.050 -0.061 0.000 0.873 67 N CB 2.605 41.044 38.487 -0.081 0.000 1.206 67 N HN 0.452 nan 8.380 nan 0.000 0.486 68 V N 2.438 122.115 119.914 -0.395 0.000 2.333 68 V HA 0.150 4.277 4.120 0.012 0.000 0.274 68 V C -0.029 175.788 176.094 -0.461 0.000 1.028 68 V CA -0.426 61.508 62.300 -0.610 0.000 0.851 68 V CB 0.546 31.650 31.823 -1.198 0.000 1.000 68 V HN 0.667 nan 8.190 nan 0.000 0.456 69 E N 4.280 124.281 120.200 -0.330 0.000 2.319 69 E HA 0.617 4.973 4.350 0.012 0.000 0.268 69 E C -1.283 175.133 176.600 -0.307 0.000 1.050 69 E CA -0.291 56.008 56.400 -0.169 0.000 0.878 69 E CB 1.426 31.064 29.700 -0.104 0.000 1.066 69 E HN 0.488 nan 8.360 nan 0.000 0.406 70 F N 0.379 120.316 119.950 -0.023 0.000 2.577 70 F HA 0.166 4.700 4.527 0.013 0.000 0.318 70 F C -0.018 175.801 175.800 0.032 0.000 1.065 70 F CA -1.204 56.803 58.000 0.012 0.000 0.929 70 F CB 1.463 40.464 39.000 0.002 0.000 1.237 70 F HN 0.311 nan 8.300 nan 0.000 0.468 71 D N 1.666 122.196 120.400 0.218 0.000 2.346 71 D HA 0.077 4.724 4.640 0.012 0.000 0.260 71 D C 0.097 176.504 176.300 0.178 0.000 1.252 71 D CA -0.018 54.075 54.000 0.155 0.000 0.895 71 D CB 0.421 41.288 40.800 0.112 0.000 1.097 71 D HN 0.524 nan 8.370 nan 0.000 0.489 72 D N 1.019 121.539 120.400 0.200 0.000 2.462 72 D HA -0.061 4.586 4.640 0.012 0.000 0.221 72 D C 0.991 177.430 176.300 0.233 0.000 1.173 72 D CA -0.132 53.997 54.000 0.215 0.000 0.831 72 D CB -0.433 40.580 40.800 0.355 0.000 1.001 72 D HN 0.234 nan 8.370 nan 0.000 0.499 73 S N -1.022 114.785 115.700 0.179 0.000 2.547 73 S HA -0.048 4.429 4.470 0.012 0.000 0.235 73 S C 0.741 175.412 174.600 0.118 0.000 0.980 73 S CA 0.240 58.536 58.200 0.161 0.000 0.941 73 S CB -0.182 63.086 63.200 0.112 0.000 0.763 73 S HN 0.319 nan 8.310 nan 0.000 0.532 74 Q N -0.309 119.541 119.800 0.084 0.000 2.511 74 Q HA 0.299 4.646 4.340 0.012 0.000 0.289 74 Q C -1.789 174.210 176.000 -0.001 0.000 1.021 74 Q CA -0.885 54.941 55.803 0.039 0.000 0.785 74 Q CB 1.242 30.003 28.738 0.038 0.000 1.472 74 Q HN 0.043 nan 8.270 nan 0.000 0.411 75 D N 1.623 122.008 120.400 -0.026 0.000 2.767 75 D HA 0.042 4.689 4.640 0.012 0.000 0.231 75 D C 0.436 176.729 176.300 -0.012 0.000 1.105 75 D CA 0.502 54.472 54.000 -0.050 0.000 1.024 75 D CB 0.285 41.052 40.800 -0.055 0.000 1.123 75 D HN 0.246 nan 8.370 nan 0.000 0.470 76 K N 0.055 120.458 120.400 0.005 0.000 2.137 76 K HA 0.126 4.453 4.320 0.012 0.000 0.202 76 K C 0.686 177.312 176.600 0.044 0.000 1.052 76 K CA 0.515 56.821 56.287 0.032 0.000 0.961 76 K CB 0.540 33.072 32.500 0.054 0.000 0.741 76 K HN 0.125 nan 8.250 nan 0.000 0.452 77 A N 1.538 124.376 122.820 0.031 0.000 2.385 77 A HA 0.494 4.821 4.320 0.012 0.000 0.290 77 A C -0.596 177.072 177.584 0.141 0.000 1.094 77 A CA -0.738 51.361 52.037 0.102 0.000 0.729 77 A CB 1.142 20.074 19.000 -0.112 0.000 1.194 77 A HN -0.001 nan 8.150 nan 0.000 0.442 78 V N 0.271 120.298 119.914 0.189 0.000 3.130 78 V HA 0.934 5.061 4.120 0.012 0.000 0.310 78 V C -1.267 174.855 176.094 0.047 0.000 1.158 78 V CA -1.005 61.366 62.300 0.118 0.000 1.029 78 V CB 1.793 33.620 31.823 0.006 0.000 1.057 78 V HN 1.160 nan 8.190 nan 0.000 0.436 79 L N 2.060 123.243 121.223 -0.067 0.000 2.362 79 L HA 0.892 5.239 4.340 0.012 0.000 0.275 79 L C -0.399 176.379 176.870 -0.154 0.000 0.998 79 L CA 0.063 54.750 54.840 -0.255 0.000 0.820 79 L CB 1.470 43.137 42.059 -0.653 0.000 1.270 79 L HN 0.993 nan 8.230 nan 0.000 0.415 80 K N 2.537 122.844 120.400 -0.154 0.000 2.466 80 K HA 0.905 5.232 4.320 0.012 0.000 0.277 80 K C -0.342 176.190 176.600 -0.114 0.000 1.039 80 K CA -0.534 55.700 56.287 -0.088 0.000 0.904 80 K CB 1.473 33.945 32.500 -0.047 0.000 1.506 80 K HN 0.934 nan 8.250 nan 0.000 0.441 81 G N -0.142 108.615 108.800 -0.071 0.000 2.698 81 G HA2 0.147 4.114 3.960 0.012 0.000 0.233 81 G HA3 0.147 4.114 3.960 0.012 0.000 0.233 81 G C 0.525 175.378 174.900 -0.078 0.000 1.352 81 G CA -0.020 45.046 45.100 -0.057 0.000 0.879 81 G HN 1.420 nan 8.290 nan 0.000 0.567 82 G N -1.144 107.644 108.800 -0.020 0.000 2.556 82 G HA2 -0.026 3.941 3.960 0.012 0.000 0.283 82 G HA3 -0.026 3.941 3.960 0.012 0.000 0.283 82 G C -0.492 174.416 174.900 0.014 0.000 1.177 82 G CA 1.570 46.689 45.100 0.031 0.000 0.978 82 G HN 1.578 nan 8.290 nan 0.000 0.554 83 P HA 0.276 nan 4.420 nan 0.000 0.255 83 P C 0.728 177.996 177.300 -0.052 0.000 1.248 83 P CA 0.266 63.355 63.100 -0.019 0.000 0.807 83 P CB 0.056 31.755 31.700 -0.002 0.000 1.150 84 L N 1.291 122.454 121.223 -0.100 0.000 2.375 84 L HA 0.319 4.666 4.340 0.012 0.000 0.271 84 L C 0.165 177.054 176.870 0.032 0.000 1.107 84 L CA -0.595 54.206 54.840 -0.065 0.000 0.806 84 L CB 0.310 42.247 42.059 -0.203 0.000 1.146 84 L HN -0.095 nan 8.230 nan 0.000 0.447 85 D N 0.737 121.201 120.400 0.107 0.000 2.502 85 D HA 0.711 5.358 4.640 0.012 0.000 0.249 85 D C 0.098 176.452 176.300 0.091 0.000 1.092 85 D CA -0.313 53.728 54.000 0.069 0.000 0.839 85 D CB 1.976 42.800 40.800 0.040 0.000 1.264 85 D HN 0.843 nan 8.370 nan 0.000 0.511 86 G N 1.246 110.065 108.800 0.033 0.000 2.566 86 G HA2 0.131 4.098 3.960 0.012 0.000 0.599 86 G HA3 0.131 4.098 3.960 0.012 0.000 0.599 86 G C -0.727 174.173 174.900 -0.000 0.000 1.292 86 G CA -0.563 44.517 45.100 -0.032 0.000 0.922 86 G HN 0.763 nan 8.290 nan 0.000 0.514 87 T N 0.474 114.960 114.554 -0.114 0.000 2.797 87 T HA 0.626 4.983 4.350 0.012 0.000 0.279 87 T C -1.129 173.434 174.700 -0.228 0.000 0.991 87 T CA -0.127 61.920 62.100 -0.089 0.000 0.979 87 T CB 1.479 70.274 68.868 -0.121 0.000 0.943 87 T HN 0.521 nan 8.240 nan 0.000 0.444 88 Y N 1.510 121.711 120.300 -0.164 0.000 2.328 88 Y HA 0.462 5.018 4.550 0.010 0.000 0.336 88 Y C 0.730 176.522 175.900 -0.180 0.000 0.960 88 Y CA -1.011 56.990 58.100 -0.164 0.000 1.134 88 Y CB 1.260 39.649 38.460 -0.118 0.000 1.166 88 Y HN 0.383 nan 8.280 nan 0.000 0.464 89 R N 2.890 123.187 120.500 -0.338 0.000 2.308 89 R HA 0.334 4.681 4.340 0.012 0.000 0.305 89 R C -0.850 175.334 176.300 -0.193 0.000 1.053 89 R CA -0.997 54.872 56.100 -0.385 0.000 0.957 89 R CB 0.731 30.516 30.300 -0.858 0.000 1.022 89 R HN 0.634 nan 8.270 nan 0.000 0.461 90 L N 5.254 126.439 121.223 -0.064 0.000 2.462 90 L HA 0.081 4.428 4.340 0.012 0.000 0.272 90 L C 0.509 177.305 176.870 -0.123 0.000 1.166 90 L CA 0.886 55.556 54.840 -0.283 0.000 0.880 90 L CB 0.635 42.370 42.059 -0.541 0.000 1.142 90 L HN 0.822 nan 8.230 nan 0.000 0.473 91 I N 2.542 123.116 120.570 0.007 0.000 3.883 91 I HA 0.220 4.397 4.170 0.012 0.000 0.305 91 I C -0.372 175.855 176.117 0.183 0.000 1.247 91 I CA 0.091 61.505 61.300 0.190 0.000 1.350 91 I CB 0.225 38.416 38.000 0.317 0.000 1.194 91 I HN 0.896 nan 8.210 nan 0.000 0.441 92 Q N 0.366 120.240 119.800 0.123 0.000 2.776 92 Q HA 0.364 4.711 4.340 0.012 0.000 0.289 92 Q C -1.280 174.827 176.000 0.178 0.000 0.912 92 Q CA -0.804 55.116 55.803 0.194 0.000 0.789 92 Q CB 0.961 29.741 28.738 0.069 0.000 1.498 92 Q HN 0.157 nan 8.270 nan 0.000 0.408 93 F N -1.031 119.021 119.950 0.171 0.000 2.588 93 F HA 0.941 5.479 4.527 0.018 0.000 0.314 93 F C -0.775 175.006 175.800 -0.032 0.000 1.069 93 F CA -0.570 57.424 58.000 -0.011 0.000 0.931 93 F CB 1.923 40.893 39.000 -0.050 0.000 1.260 93 F HN 0.884 nan 8.300 nan 0.000 0.465 94 H N -0.433 118.705 119.070 0.114 0.000 2.933 94 H HA 0.665 5.232 4.556 0.017 0.000 0.310 94 H C -2.231 172.916 175.328 -0.302 0.000 1.351 94 H CA -1.083 54.887 56.048 -0.130 0.000 1.137 94 H CB 1.812 31.497 29.762 -0.128 0.000 1.853 94 H HN 0.644 nan 8.280 nan 0.000 0.539 95 F N -0.440 119.491 119.950 -0.032 0.000 2.640 95 F HA 0.512 5.042 4.527 0.005 0.000 0.324 95 F C -0.028 175.877 175.800 0.174 0.000 1.077 95 F CA -0.699 57.384 58.000 0.138 0.000 0.965 95 F CB 1.840 41.045 39.000 0.341 0.000 1.351 95 F HN 0.435 nan 8.300 nan 0.000 0.487 96 H N 0.034 119.517 119.070 0.690 0.000 2.759 96 H HA 0.346 4.912 4.556 0.016 0.000 0.354 96 H C -1.553 174.153 175.328 0.630 0.000 1.074 96 H CA -0.937 55.393 56.048 0.471 0.000 1.226 96 H CB 2.089 32.055 29.762 0.339 0.000 1.648 96 H HN 0.829 nan 8.280 nan 0.000 0.529 97 W N 1.878 123.420 121.300 0.404 0.000 3.018 97 W HA 0.707 5.364 4.660 -0.005 0.000 0.352 97 W C -0.711 175.997 176.519 0.315 0.000 1.230 97 W CA -1.283 56.241 57.345 0.299 0.000 1.162 97 W CB 0.499 30.136 29.460 0.294 0.000 1.483 97 W HN 0.672 nan 8.180 nan 0.000 0.584 98 G N -0.259 108.812 108.800 0.451 0.000 2.753 98 G HA2 0.427 4.394 3.960 0.012 0.000 0.285 98 G HA3 0.427 4.394 3.960 0.012 0.000 0.285 98 G C 0.170 175.285 174.900 0.359 0.000 1.344 98 G CA -0.402 44.913 45.100 0.359 0.000 1.050 98 G HN 0.892 nan 8.290 nan 0.000 0.532 99 S N -1.587 114.283 115.700 0.282 0.000 2.503 99 S HA 0.344 4.821 4.470 0.012 0.000 0.217 99 S C 0.601 175.306 174.600 0.176 0.000 0.999 99 S CA 0.009 58.344 58.200 0.226 0.000 0.914 99 S CB -0.247 63.069 63.200 0.194 0.000 0.782 99 S HN 0.313 nan 8.310 nan 0.000 0.520 100 L N 0.417 121.736 121.223 0.160 0.000 2.409 100 L HA 0.489 4.836 4.340 0.012 0.000 0.255 100 L C -0.225 176.694 176.870 0.081 0.000 1.027 100 L CA -0.938 53.965 54.840 0.105 0.000 0.834 100 L CB 1.437 43.547 42.059 0.085 0.000 1.426 100 L HN -0.216 nan 8.230 nan 0.000 0.411 101 D N 1.005 121.434 120.400 0.048 0.000 2.263 101 D HA -0.084 4.563 4.640 0.012 0.000 0.208 101 D C 1.755 178.053 176.300 -0.002 0.000 0.971 101 D CA 1.377 55.392 54.000 0.025 0.000 0.867 101 D CB 0.060 40.865 40.800 0.010 0.000 0.929 101 D HN 0.806 nan 8.370 nan 0.000 0.492 102 G N -0.216 108.578 108.800 -0.010 0.000 2.848 102 G HA2 -0.035 3.932 3.960 0.012 0.000 0.208 102 G HA3 -0.035 3.932 3.960 0.012 0.000 0.208 102 G C 0.417 175.264 174.900 -0.089 0.000 1.152 102 G CA 0.075 45.145 45.100 -0.049 0.000 0.789 102 G HN 0.388 nan 8.290 nan 0.000 0.531 103 Q N -3.532 116.216 119.800 -0.086 0.000 2.534 103 Q HA 0.599 4.946 4.340 0.012 0.000 0.290 103 Q C 0.053 175.883 176.000 -0.283 0.000 0.991 103 Q CA -0.539 55.114 55.803 -0.250 0.000 0.783 103 Q CB 1.546 30.193 28.738 -0.152 0.000 1.470 103 Q HN 0.343 nan 8.270 nan 0.000 0.406 104 G N 0.574 108.918 108.800 -0.759 0.000 3.382 104 G HA2 -0.158 3.809 3.960 0.012 0.000 0.214 104 G HA3 -0.158 3.809 3.960 0.012 0.000 0.214 104 G C 0.078 174.787 174.900 -0.319 0.000 1.025 104 G CA 0.064 44.864 45.100 -0.500 0.000 0.869 104 G HN 1.145 nan 8.290 nan 0.000 0.458 105 S N 0.468 116.057 115.700 -0.186 0.000 2.593 105 S HA 0.582 5.059 4.470 0.012 0.000 0.269 105 S C 0.841 175.469 174.600 0.047 0.000 1.334 105 S CA 0.678 58.957 58.200 0.132 0.000 1.015 105 S CB 2.051 65.498 63.200 0.411 0.000 0.912 105 S HN 0.375 nan 8.310 nan 0.000 0.541 106 E N 0.763 121.083 120.200 0.200 0.000 2.079 106 E HA 0.047 4.404 4.350 0.012 0.000 0.191 106 E C -0.042 176.589 176.600 0.052 0.000 0.961 106 E CA 0.427 56.904 56.400 0.129 0.000 0.823 106 E CB -0.171 29.538 29.700 0.016 0.000 0.789 106 E HN 0.781 nan 8.360 nan 0.000 0.459 107 H N 0.574 119.779 119.070 0.225 0.000 2.607 107 H HA 0.142 4.705 4.556 0.011 0.000 0.367 107 H C 0.082 175.620 175.328 0.350 0.000 1.181 107 H CA 0.501 56.691 56.048 0.236 0.000 1.402 107 H CB 0.958 30.880 29.762 0.267 0.000 1.474 107 H HN 0.030 nan 8.280 nan 0.000 0.596 108 T N -1.329 113.400 114.554 0.292 0.000 2.906 108 T HA 0.590 4.947 4.350 0.012 0.000 0.295 108 T C -0.964 173.750 174.700 0.024 0.000 1.075 108 T CA -1.025 61.137 62.100 0.103 0.000 1.005 108 T CB 1.198 70.065 68.868 -0.000 0.000 1.136 108 T HN 0.270 nan 8.240 nan 0.000 0.498 109 V N 2.417 122.280 119.914 -0.085 0.000 2.350 109 V HA 0.371 4.498 4.120 0.012 0.000 0.285 109 V C -0.442 175.579 176.094 -0.121 0.000 1.014 109 V CA -0.559 61.661 62.300 -0.133 0.000 0.831 109 V CB 0.615 32.400 31.823 -0.063 0.000 1.000 109 V HN 1.118 nan 8.190 nan 0.000 0.433 110 D N 4.629 124.956 120.400 -0.121 0.000 2.723 110 D HA -0.172 4.475 4.640 0.012 0.000 0.236 110 D C 1.076 177.337 176.300 -0.066 0.000 1.138 110 D CA 0.954 54.914 54.000 -0.067 0.000 0.676 110 D CB -0.449 40.334 40.800 -0.027 0.000 1.069 110 D HN 0.823 nan 8.370 nan 0.000 0.430 111 K N -2.692 117.663 120.400 -0.075 0.000 3.547 111 K HA -0.268 4.059 4.320 0.012 0.000 0.309 111 K C 0.574 177.113 176.600 -0.101 0.000 1.324 111 K CA 1.446 57.691 56.287 -0.070 0.000 0.988 111 K CB -1.353 31.116 32.500 -0.051 0.000 1.261 111 K HN 0.605 nan 8.250 nan 0.000 0.444 112 K N 2.552 122.865 120.400 -0.144 0.000 2.339 112 K HA 0.137 4.464 4.320 0.012 0.000 0.286 112 K C -0.431 175.996 176.600 -0.288 0.000 1.050 112 K CA -0.033 56.113 56.287 -0.234 0.000 0.956 112 K CB 0.558 32.872 32.500 -0.310 0.000 0.990 112 K HN -0.028 nan 8.250 nan 0.000 0.475 113 K N 3.636 123.867 120.400 -0.282 0.000 2.156 113 K HA 0.178 4.505 4.320 0.012 0.000 0.271 113 K C -0.847 175.561 176.600 -0.321 0.000 0.995 113 K CA -0.599 55.537 56.287 -0.253 0.000 0.890 113 K CB 0.852 33.192 32.500 -0.268 0.000 1.073 113 K HN 0.404 nan 8.250 nan 0.000 0.454 114 Y N -0.065 120.132 120.300 -0.172 0.000 2.458 114 Y HA 0.189 4.746 4.550 0.011 0.000 0.322 114 Y C 1.415 177.290 175.900 -0.041 0.000 1.259 114 Y CA -0.199 57.846 58.100 -0.092 0.000 1.302 114 Y CB 1.255 39.700 38.460 -0.026 0.000 1.314 114 Y HN 0.751 nan 8.280 nan 0.000 0.509 115 A N 1.027 123.956 122.820 0.182 0.000 2.015 115 A HA 0.329 4.656 4.320 0.012 0.000 0.219 115 A C 0.786 178.476 177.584 0.177 0.000 1.163 115 A CA 1.697 53.803 52.037 0.116 0.000 0.646 115 A CB -0.537 18.512 19.000 0.082 0.000 0.806 115 A HN 0.757 nan 8.150 nan 0.000 0.448 116 A N -1.832 121.142 122.820 0.257 0.000 2.564 116 A HA 0.668 4.995 4.320 0.012 0.000 0.291 116 A C -1.053 176.759 177.584 0.381 0.000 1.102 116 A CA -0.151 52.092 52.037 0.343 0.000 0.660 116 A CB 0.691 19.880 19.000 0.316 0.000 1.283 116 A HN 0.229 nan 8.150 nan 0.000 0.430 117 E N -0.005 120.434 120.200 0.398 0.000 2.287 117 E HA 0.478 4.835 4.350 0.012 0.000 0.274 117 E C -2.034 174.632 176.600 0.109 0.000 0.896 117 E CA -0.614 55.924 56.400 0.229 0.000 0.788 117 E CB 1.621 31.415 29.700 0.156 0.000 1.244 117 E HN 0.789 nan 8.360 nan 0.000 0.408 118 L N 4.821 126.050 121.223 0.011 0.000 2.292 118 L HA 0.413 4.760 4.340 0.012 0.000 0.284 118 L C -1.409 175.370 176.870 -0.152 0.000 1.065 118 L CA 0.037 54.700 54.840 -0.295 0.000 0.806 118 L CB 0.800 42.671 42.059 -0.313 0.000 1.175 118 L HN 0.626 nan 8.230 nan 0.000 0.431 119 H N 5.571 124.455 119.070 -0.309 0.000 2.587 119 H HA 0.458 5.021 4.556 0.010 0.000 0.325 119 H C -1.051 174.129 175.328 -0.247 0.000 1.012 119 H CA -0.846 55.077 56.048 -0.209 0.000 1.213 119 H CB 1.394 31.021 29.762 -0.225 0.000 1.431 119 H HN 0.501 nan 8.280 nan 0.000 0.492 120 L N 4.738 125.984 121.223 0.039 0.000 2.264 120 L HA 0.245 4.592 4.340 0.012 0.000 0.287 120 L C -0.435 176.399 176.870 -0.061 0.000 1.039 120 L CA -0.676 54.169 54.840 0.009 0.000 0.829 120 L CB 1.166 43.279 42.059 0.089 0.000 1.211 120 L HN 0.374 nan 8.230 nan 0.000 0.427 121 V N 2.870 122.726 119.914 -0.098 0.000 2.432 121 V HA 0.291 4.418 4.120 0.012 0.000 0.271 121 V C -0.415 175.606 176.094 -0.123 0.000 1.046 121 V CA -0.559 61.740 62.300 -0.001 0.000 0.945 121 V CB 0.523 32.454 31.823 0.180 0.000 0.992 121 V HN 0.615 nan 8.190 nan 0.000 0.471 122 H N 3.627 122.793 119.070 0.161 0.000 2.637 122 H HA 0.599 5.164 4.556 0.014 0.000 0.363 122 H C -0.682 174.881 175.328 0.392 0.000 1.131 122 H CA -0.693 55.474 56.048 0.197 0.000 1.183 122 H CB 1.451 31.282 29.762 0.116 0.000 1.637 122 H HN 0.792 nan 8.280 nan 0.000 0.531 123 W N 1.513 123.037 121.300 0.372 0.000 2.606 123 W HA 0.403 5.069 4.660 0.011 0.000 0.332 123 W C -0.522 176.004 176.519 0.012 0.000 1.052 123 W CA -0.960 56.538 57.345 0.255 0.000 1.223 123 W CB 0.833 30.439 29.460 0.243 0.000 1.383 123 W HN 0.482 nan 8.180 nan 0.000 0.524 124 N N 2.825 121.510 118.700 -0.024 0.000 2.423 124 N HA -0.091 4.656 4.740 0.012 0.000 0.275 124 N C 1.529 176.964 175.510 -0.125 0.000 1.283 124 N CA 0.949 53.640 53.050 -0.598 0.000 0.932 124 N CB 0.965 39.170 38.487 -0.470 0.000 1.185 124 N HN 0.536 nan 8.380 nan 0.000 0.483 125 T N 1.171 115.523 114.554 -0.337 0.000 2.996 125 T HA -0.217 4.140 4.350 0.012 0.000 0.271 125 T C 1.550 176.210 174.700 -0.068 0.000 1.126 125 T CA 1.307 63.305 62.100 -0.170 0.000 1.103 125 T CB -0.081 68.610 68.868 -0.296 0.000 0.870 125 T HN 0.681 nan 8.240 nan 0.000 0.528 126 K N 0.049 120.283 120.400 -0.277 0.000 2.362 126 K HA -0.100 4.227 4.320 0.012 0.000 0.200 126 K C 0.927 177.289 176.600 -0.396 0.000 1.046 126 K CA 0.903 56.959 56.287 -0.385 0.000 0.952 126 K CB -0.323 31.823 32.500 -0.591 0.000 0.753 126 K HN 0.444 nan 8.250 nan 0.000 0.466 127 Y N 0.039 120.383 120.300 0.073 0.000 2.468 127 Y HA 0.284 4.841 4.550 0.011 0.000 0.268 127 Y C 1.713 177.655 175.900 0.069 0.000 1.177 127 Y CA 0.015 58.148 58.100 0.055 0.000 1.265 127 Y CB 0.587 39.057 38.460 0.018 0.000 1.103 127 Y HN 0.359 nan 8.280 nan 0.000 0.522 128 G N 0.738 109.693 108.800 0.257 0.000 2.779 128 G HA2 -0.364 3.603 3.960 0.012 0.000 0.230 128 G HA3 -0.364 3.603 3.960 0.012 0.000 0.230 128 G C 0.002 174.924 174.900 0.037 0.000 1.243 128 G CA 0.759 45.978 45.100 0.198 0.000 0.769 128 G HN 0.524 nan 8.290 nan 0.000 0.516 129 D N -2.036 118.198 120.400 -0.276 0.000 2.596 129 D HA 0.598 5.245 4.640 0.012 0.000 0.262 129 D C 0.627 176.385 176.300 -0.903 0.000 1.210 129 D CA -0.377 53.156 54.000 -0.777 0.000 0.873 129 D CB 0.230 40.824 40.800 -0.345 0.000 1.408 129 D HN 0.220 nan 8.370 nan 0.000 0.441 130 F N 0.899 120.111 119.950 -1.230 0.000 2.095 130 F HA 0.049 4.586 4.527 0.017 0.000 0.298 130 F C 2.239 177.830 175.800 -0.349 0.000 1.104 130 F CA 2.375 59.894 58.000 -0.801 0.000 1.232 130 F CB -0.498 38.134 39.000 -0.614 0.000 0.987 130 F HN 0.526 nan 8.300 nan 0.000 0.475 131 G N 0.420 109.122 108.800 -0.163 0.000 2.442 131 G HA2 -0.254 3.713 3.960 0.012 0.000 0.219 131 G HA3 -0.254 3.713 3.960 0.012 0.000 0.219 131 G C 1.725 176.495 174.900 -0.216 0.000 1.141 131 G CA 0.886 45.899 45.100 -0.145 0.000 0.763 131 G HN 0.289 nan 8.290 nan 0.000 0.554 132 K N 0.526 120.803 120.400 -0.206 0.000 2.186 132 K HA 0.217 4.544 4.320 0.012 0.000 0.202 132 K C 2.881 179.326 176.600 -0.259 0.000 1.052 132 K CA 0.792 56.976 56.287 -0.171 0.000 0.965 132 K CB -0.227 32.230 32.500 -0.073 0.000 0.746 132 K HN 0.256 nan 8.250 nan 0.000 0.457 133 A N 1.974 124.644 122.820 -0.251 0.000 1.902 133 A HA -0.133 4.194 4.320 0.012 0.000 0.217 133 A C 2.337 179.708 177.584 -0.354 0.000 1.181 133 A CA 1.874 53.766 52.037 -0.241 0.000 0.623 133 A CB -0.892 18.099 19.000 -0.014 0.000 0.818 133 A HN 0.166 nan 8.150 nan 0.000 0.443 134 V N -2.284 117.358 119.914 -0.453 0.000 3.026 134 V HA -0.212 3.915 4.120 0.012 0.000 0.265 134 V C 1.538 177.479 176.094 -0.254 0.000 1.121 134 V CA 2.039 64.112 62.300 -0.379 0.000 1.142 134 V CB -1.155 30.401 31.823 -0.446 0.000 0.730 134 V HN 0.656 nan 8.190 nan 0.000 0.503 135 Q N 0.212 119.852 119.800 -0.266 0.000 2.320 135 Q HA 0.209 4.556 4.340 0.012 0.000 0.201 135 Q C -0.091 175.762 176.000 -0.245 0.000 0.910 135 Q CA 0.084 55.762 55.803 -0.209 0.000 0.946 135 Q CB 0.249 28.878 28.738 -0.181 0.000 1.062 135 Q HN 0.688 nan 8.270 nan 0.000 0.503 136 Q N 0.272 119.876 119.800 -0.328 0.000 2.342 136 Q HA 0.222 4.569 4.340 0.012 0.000 0.267 136 Q C -2.004 173.894 176.000 -0.170 0.000 1.038 136 Q CA -2.292 53.303 55.803 -0.347 0.000 0.832 136 Q CB 1.392 29.644 28.738 -0.809 0.000 1.323 136 Q HN -0.119 nan 8.270 nan 0.000 0.448 137 P HA -0.177 nan 4.420 nan 0.000 0.216 137 P C 0.227 177.539 177.300 0.021 0.000 1.150 137 P CA 1.580 64.670 63.100 -0.016 0.000 0.843 137 P CB 0.276 31.981 31.700 0.009 0.000 0.787 138 D N -1.466 118.975 120.400 0.070 0.000 2.755 138 D HA 0.155 4.802 4.640 0.012 0.000 0.257 138 D C 1.544 178.008 176.300 0.274 0.000 1.291 138 D CA -0.496 53.605 54.000 0.169 0.000 0.836 138 D CB -0.919 40.007 40.800 0.212 0.000 1.059 138 D HN 0.039 nan 8.370 nan 0.000 0.486 139 G N 0.204 109.077 108.800 0.121 0.000 2.403 139 G HA2 0.093 4.060 3.960 0.012 0.000 0.216 139 G HA3 0.093 4.060 3.960 0.012 0.000 0.216 139 G C 0.665 175.723 174.900 0.263 0.000 1.154 139 G CA 0.323 45.496 45.100 0.122 0.000 0.784 139 G HN 0.306 nan 8.290 nan 0.000 0.538 140 L N -0.499 120.850 121.223 0.210 0.000 2.323 140 L HA 0.750 5.097 4.340 0.012 0.000 0.265 140 L C -0.666 176.224 176.870 0.033 0.000 1.012 140 L CA -1.187 53.790 54.840 0.229 0.000 0.820 140 L CB 2.474 44.563 42.059 0.050 0.000 1.334 140 L HN 0.027 nan 8.230 nan 0.000 0.427 141 A N 1.689 124.464 122.820 -0.076 0.000 2.357 141 A HA 0.715 5.042 4.320 0.012 0.000 0.295 141 A C -1.111 176.307 177.584 -0.276 0.000 1.121 141 A CA -0.419 51.348 52.037 -0.450 0.000 0.742 141 A CB 1.397 19.836 19.000 -0.935 0.000 1.181 141 A HN 0.328 nan 8.150 nan 0.000 0.454 142 V N 3.373 122.970 119.914 -0.527 0.000 2.384 142 V HA 0.372 4.499 4.120 0.012 0.000 0.287 142 V C -0.426 175.495 176.094 -0.288 0.000 1.020 142 V CA -0.533 61.480 62.300 -0.478 0.000 0.850 142 V CB 1.368 32.513 31.823 -1.130 0.000 0.987 142 V HN 0.799 nan 8.190 nan 0.000 0.436 143 L N 5.249 126.453 121.223 -0.031 0.000 2.260 143 L HA 0.753 5.100 4.340 0.012 0.000 0.289 143 L C 0.627 177.567 176.870 0.116 0.000 1.057 143 L CA 0.476 55.325 54.840 0.015 0.000 0.811 143 L CB 0.697 42.794 42.059 0.063 0.000 1.184 143 L HN 0.719 nan 8.230 nan 0.000 0.429 144 G N 6.100 114.995 108.800 0.158 0.000 2.356 144 G HA2 0.645 4.612 3.960 0.012 0.000 0.322 144 G HA3 0.645 4.612 3.960 0.012 0.000 0.322 144 G C -0.945 173.934 174.900 -0.036 0.000 1.125 144 G CA -0.425 44.801 45.100 0.209 0.000 0.885 144 G HN 0.581 nan 8.290 nan 0.000 0.467 145 I N 1.591 122.114 120.570 -0.078 0.000 2.468 145 I HA 0.272 4.449 4.170 0.012 0.000 0.285 145 I C -0.783 175.269 176.117 -0.108 0.000 1.039 145 I CA -0.585 60.652 61.300 -0.105 0.000 1.074 145 I CB 1.887 39.875 38.000 -0.020 0.000 1.228 145 I HN 0.262 nan 8.210 nan 0.000 0.436 146 F N 5.922 125.838 119.950 -0.058 0.000 2.450 146 F HA 0.341 4.875 4.527 0.011 0.000 0.339 146 F C 0.028 175.758 175.800 -0.116 0.000 1.146 146 F CA -0.152 57.730 58.000 -0.196 0.000 1.267 146 F CB 0.486 39.014 39.000 -0.787 0.000 1.178 146 F HN 0.175 nan 8.300 nan 0.000 0.585 147 L N 2.900 124.252 121.223 0.216 0.000 2.341 147 L HA 0.434 4.781 4.340 0.012 0.000 0.278 147 L C -0.388 176.614 176.870 0.220 0.000 1.005 147 L CA -0.662 54.284 54.840 0.177 0.000 0.818 147 L CB 1.731 43.889 42.059 0.165 0.000 1.259 147 L HN 0.592 nan 8.230 nan 0.000 0.418 148 K N 2.358 122.867 120.400 0.181 0.000 2.318 148 K HA 0.759 5.086 4.320 0.012 0.000 0.249 148 K C -1.362 175.287 176.600 0.083 0.000 0.942 148 K CA -0.831 55.572 56.287 0.193 0.000 0.808 148 K CB 2.121 34.771 32.500 0.250 0.000 1.189 148 K HN 0.204 nan 8.250 nan 0.000 0.428 149 V N 2.485 122.428 119.914 0.049 0.000 2.432 149 V HA 0.447 4.574 4.120 0.012 0.000 0.271 149 V C 0.583 176.685 176.094 0.013 0.000 1.046 149 V CA 0.708 63.013 62.300 0.009 0.000 0.945 149 V CB 0.292 32.112 31.823 -0.006 0.000 0.992 149 V HN 1.094 nan 8.190 nan 0.000 0.471 150 G N 3.782 112.585 108.800 0.007 0.000 3.218 150 G HA2 0.278 4.245 3.960 0.012 0.000 0.143 150 G HA3 0.278 4.245 3.960 0.012 0.000 0.143 150 G C -0.248 174.653 174.900 0.003 0.000 1.220 150 G CA 0.104 45.209 45.100 0.009 0.000 1.382 150 G HN 0.609 nan 8.290 nan 0.000 0.682 151 S N 0.661 116.366 115.700 0.008 0.000 2.603 151 S HA 0.642 5.119 4.470 0.012 0.000 0.268 151 S C 0.533 175.136 174.600 0.005 0.000 1.317 151 S CA 0.151 58.354 58.200 0.006 0.000 1.012 151 S CB 1.470 64.677 63.200 0.010 0.000 0.926 151 S HN 1.341 nan 8.310 nan 0.000 0.539 152 A N 1.124 123.946 122.820 0.004 0.000 2.445 152 A HA 0.410 4.737 4.320 0.012 0.000 0.242 152 A C 0.220 177.817 177.584 0.021 0.000 1.075 152 A CA -0.274 51.766 52.037 0.005 0.000 0.777 152 A CB -0.060 18.943 19.000 0.006 0.000 1.013 152 A HN 0.660 nan 8.150 nan 0.000 0.493 153 K N 2.886 123.305 120.400 0.032 0.000 2.268 153 K HA 0.423 4.750 4.320 0.012 0.000 0.276 153 K C -2.154 174.492 176.600 0.078 0.000 1.080 153 K CA -2.078 54.244 56.287 0.058 0.000 0.910 153 K CB 1.013 33.559 32.500 0.077 0.000 1.163 153 K HN 0.307 nan 8.250 nan 0.000 0.465 154 P HA -0.154 nan 4.420 nan 0.000 0.215 154 P C 0.956 178.327 177.300 0.118 0.000 1.157 154 P CA 1.315 64.461 63.100 0.076 0.000 0.874 154 P CB 0.159 31.890 31.700 0.052 0.000 0.790 155 G N -0.848 108.027 108.800 0.126 0.000 2.535 155 G HA2 -0.195 3.772 3.960 0.012 0.000 0.218 155 G HA3 -0.195 3.772 3.960 0.012 0.000 0.218 155 G C 1.281 176.399 174.900 0.363 0.000 1.122 155 G CA 0.293 45.503 45.100 0.183 0.000 0.769 155 G HN 0.257 nan 8.290 nan 0.000 0.549 156 L N -0.599 120.802 121.223 0.296 0.000 2.513 156 L HA 0.349 4.696 4.340 0.012 0.000 0.222 156 L C 2.416 179.441 176.870 0.258 0.000 1.096 156 L CA 0.871 55.910 54.840 0.333 0.000 0.857 156 L CB 0.111 42.315 42.059 0.242 0.000 1.026 156 L HN 0.166 nan 8.230 nan 0.000 0.469 157 Q N 0.286 120.206 119.800 0.200 0.000 2.096 157 Q HA -0.212 4.135 4.340 0.012 0.000 0.204 157 Q C 2.017 178.114 176.000 0.162 0.000 0.982 157 Q CA 1.827 57.715 55.803 0.142 0.000 0.850 157 Q CB -0.078 28.721 28.738 0.103 0.000 0.901 157 Q HN 0.373 nan 8.270 nan 0.000 0.422 158 K N -0.678 119.875 120.400 0.254 0.000 2.152 158 K HA -0.108 4.219 4.320 0.012 0.000 0.206 158 K C 1.985 178.770 176.600 0.309 0.000 1.048 158 K CA 1.360 57.817 56.287 0.284 0.000 0.933 158 K CB -0.199 32.529 32.500 0.380 0.000 0.721 158 K HN 0.156 nan 8.250 nan 0.000 0.447 159 V N 0.945 120.998 119.914 0.231 0.000 2.307 159 V HA -0.190 3.937 4.120 0.012 0.000 0.245 159 V C 2.419 178.389 176.094 -0.206 0.000 1.045 159 V CA 1.259 63.516 62.300 -0.072 0.000 1.024 159 V CB -0.295 31.520 31.823 -0.012 0.000 0.651 159 V HN 0.008 nan 8.190 nan 0.000 0.449 160 V N 0.372 120.254 119.914 -0.054 0.000 2.332 160 V HA -0.286 3.841 4.120 0.012 0.000 0.248 160 V C 2.254 178.287 176.094 -0.102 0.000 1.055 160 V CA 2.287 64.544 62.300 -0.071 0.000 1.038 160 V CB -0.693 31.147 31.823 0.027 0.000 0.651 160 V HN 0.586 nan 8.190 nan 0.000 0.450 161 D N -0.699 119.679 120.400 -0.036 0.000 2.219 161 D HA -0.108 4.539 4.640 0.012 0.000 0.205 161 D C 1.907 178.170 176.300 -0.061 0.000 0.970 161 D CA 1.108 55.091 54.000 -0.028 0.000 0.851 161 D CB 0.015 40.829 40.800 0.023 0.000 0.943 161 D HN 0.387 nan 8.370 nan 0.000 0.488 162 V N 0.636 120.488 119.914 -0.104 0.000 3.406 162 V HA -0.003 4.124 4.120 0.012 0.000 0.263 162 V C 2.066 178.006 176.094 -0.257 0.000 1.172 162 V CA 0.312 62.528 62.300 -0.142 0.000 1.140 162 V CB -0.159 31.596 31.823 -0.114 0.000 0.784 162 V HN 0.129 nan 8.190 nan 0.000 0.467 163 L N -0.386 120.634 121.223 -0.340 0.000 2.187 163 L HA -0.157 4.190 4.340 0.012 0.000 0.213 163 L C 2.244 178.978 176.870 -0.226 0.000 1.100 163 L CA 1.579 56.188 54.840 -0.385 0.000 0.765 163 L CB -0.736 41.055 42.059 -0.448 0.000 0.904 163 L HN 0.318 nan 8.230 nan 0.000 0.437 164 D N -0.077 120.229 120.400 -0.157 0.000 2.182 164 D HA -0.145 4.502 4.640 0.012 0.000 0.201 164 D C 2.299 178.544 176.300 -0.092 0.000 0.986 164 D CA 1.668 55.608 54.000 -0.100 0.000 0.847 164 D CB 0.108 40.866 40.800 -0.070 0.000 0.942 164 D HN 0.368 nan 8.370 nan 0.000 0.467 165 S N -0.148 115.488 115.700 -0.106 0.000 2.593 165 S HA -0.001 4.476 4.470 0.012 0.000 0.217 165 S C 1.329 175.869 174.600 -0.100 0.000 0.966 165 S CA -0.247 57.900 58.200 -0.088 0.000 0.914 165 S CB -0.378 62.777 63.200 -0.075 0.000 0.776 165 S HN 0.411 nan 8.310 nan 0.000 0.523 166 I N -2.554 117.936 120.570 -0.133 0.000 3.007 166 I HA 0.506 4.683 4.170 0.012 0.000 0.333 166 I C 0.915 176.971 176.117 -0.103 0.000 1.489 166 I CA -0.771 60.455 61.300 -0.123 0.000 0.906 166 I CB 0.455 38.352 38.000 -0.172 0.000 1.702 166 I HN -0.055 nan 8.210 nan 0.000 0.548 167 K N 1.698 122.050 120.400 -0.079 0.000 2.063 167 K HA -0.073 4.254 4.320 0.012 0.000 0.208 167 K C 0.858 177.443 176.600 -0.025 0.000 1.048 167 K CA 2.018 58.273 56.287 -0.054 0.000 0.928 167 K CB 0.041 32.518 32.500 -0.039 0.000 0.713 167 K HN 0.716 nan 8.250 nan 0.000 0.442 168 T N -1.480 113.063 114.554 -0.018 0.000 2.952 168 T HA 0.236 4.593 4.350 0.012 0.000 0.286 168 T C -0.508 174.194 174.700 0.004 0.000 1.024 168 T CA -1.095 61.007 62.100 0.003 0.000 1.029 168 T CB 1.787 70.659 68.868 0.006 0.000 1.094 168 T HN 0.109 nan 8.240 nan 0.000 0.515 169 K N 0.052 120.466 120.400 0.023 0.000 2.524 169 K HA 0.311 4.638 4.320 0.012 0.000 0.279 169 K C 1.431 178.030 176.600 -0.001 0.000 0.993 169 K CA 1.238 57.537 56.287 0.019 0.000 1.030 169 K CB -0.637 31.884 32.500 0.036 0.000 0.891 169 K HN 1.115 nan 8.250 nan 0.000 0.488 170 G N 2.992 111.785 108.800 -0.012 0.000 2.241 170 G HA2 -0.279 3.688 3.960 0.012 0.000 0.244 170 G HA3 -0.279 3.688 3.960 0.012 0.000 0.244 170 G C -0.188 174.695 174.900 -0.028 0.000 0.998 170 G CA 0.215 45.303 45.100 -0.020 0.000 0.621 170 G HN 0.603 nan 8.290 nan 0.000 0.519 171 K N 1.270 121.650 120.400 -0.032 0.000 2.270 171 K HA 0.558 4.885 4.320 0.012 0.000 0.276 171 K C 0.401 176.965 176.600 -0.060 0.000 1.023 171 K CA 0.546 56.806 56.287 -0.043 0.000 0.955 171 K CB 1.128 33.600 32.500 -0.046 0.000 0.975 171 K HN 0.539 nan 8.250 nan 0.000 0.471 172 S N 0.249 115.912 115.700 -0.062 0.000 2.618 172 S HA 0.841 5.318 4.470 0.012 0.000 0.277 172 S C -1.393 173.164 174.600 -0.071 0.000 1.138 172 S CA -1.024 57.130 58.200 -0.077 0.000 0.844 172 S CB 2.134 65.296 63.200 -0.063 0.000 1.127 172 S HN 0.636 nan 8.310 nan 0.000 0.474 173 A N 0.805 123.577 122.820 -0.079 0.000 2.549 173 A HA 0.652 4.979 4.320 0.012 0.000 0.297 173 A C -0.941 176.642 177.584 -0.001 0.000 1.061 173 A CA -0.678 51.333 52.037 -0.044 0.000 0.690 173 A CB 1.300 20.267 19.000 -0.056 0.000 1.287 173 A HN 0.932 nan 8.150 nan 0.000 0.402 174 D N 0.478 120.891 120.400 0.023 0.000 2.493 174 D HA 0.116 4.763 4.640 0.012 0.000 0.240 174 D C -1.127 175.258 176.300 0.143 0.000 1.142 174 D CA 0.849 54.875 54.000 0.043 0.000 0.872 174 D CB 0.280 41.089 40.800 0.015 0.000 1.173 174 D HN 0.322 nan 8.370 nan 0.000 0.467 175 F N 2.942 122.827 119.950 -0.108 0.000 2.556 175 F HA 0.083 4.624 4.527 0.023 0.000 0.384 175 F C 0.145 175.893 175.800 -0.087 0.000 1.493 175 F CA -0.484 57.446 58.000 -0.116 0.000 1.119 175 F CB 0.252 39.134 39.000 -0.197 0.000 1.280 175 F HN 0.156 nan 8.300 nan 0.000 0.525 176 T N -1.731 112.738 114.554 -0.142 0.000 2.813 176 T HA 0.177 4.534 4.350 0.012 0.000 0.297 176 T C 0.699 175.298 174.700 -0.168 0.000 1.036 176 T CA -0.258 61.766 62.100 -0.127 0.000 1.044 176 T CB 0.718 69.544 68.868 -0.070 0.000 0.993 176 T HN 0.379 nan 8.240 nan 0.000 0.535 177 N N -0.617 118.029 118.700 -0.089 0.000 2.735 177 N HA -0.182 4.565 4.740 0.012 0.000 0.248 177 N C -0.887 174.584 175.510 -0.066 0.000 1.083 177 N CA 0.505 53.516 53.050 -0.065 0.000 0.703 177 N CB -1.584 36.862 38.487 -0.069 0.000 1.005 177 N HN 0.744 nan 8.380 nan 0.000 0.550 178 F N 1.631 121.468 119.950 -0.189 0.000 2.415 178 F HA 0.343 4.882 4.527 0.020 0.000 0.348 178 F C 0.155 176.019 175.800 0.107 0.000 1.119 178 F CA -1.036 56.894 58.000 -0.118 0.000 1.069 178 F CB 0.945 39.816 39.000 -0.216 0.000 1.124 178 F HN -0.135 nan 8.300 nan 0.000 0.472 179 D N 8.614 128.557 120.400 -0.761 0.000 2.380 179 D HA 0.231 4.878 4.640 0.012 0.000 0.230 179 D C -1.723 174.234 176.300 -0.572 0.000 1.154 179 D CA -2.230 51.506 54.000 -0.439 0.000 0.859 179 D CB 1.739 42.379 40.800 -0.267 0.000 1.045 179 D HN 0.336 nan 8.370 nan 0.000 0.495 180 P HA -0.063 nan 4.420 nan 0.000 0.230 180 P C 1.012 178.382 177.300 0.116 0.000 1.158 180 P CA 0.353 63.547 63.100 0.157 0.000 0.769 180 P CB 0.402 32.203 31.700 0.169 0.000 0.807 181 R N -0.239 120.321 120.500 0.099 0.000 2.237 181 R HA 0.019 4.366 4.340 0.012 0.000 0.219 181 R C 2.352 178.672 176.300 0.033 0.000 1.080 181 R CA 1.067 57.228 56.100 0.102 0.000 0.995 181 R CB -0.809 29.531 30.300 0.068 0.000 0.875 181 R HN 0.233 nan 8.270 nan 0.000 0.462 182 G N 0.092 108.884 108.800 -0.013 0.000 2.848 182 G HA2 -0.067 3.900 3.960 0.012 0.000 0.208 182 G HA3 -0.067 3.900 3.960 0.012 0.000 0.208 182 G C 1.051 175.998 174.900 0.078 0.000 1.152 182 G CA 0.075 45.182 45.100 0.010 0.000 0.789 182 G HN 0.177 nan 8.290 nan 0.000 0.531 183 L N 0.002 121.279 121.223 0.089 0.000 2.693 183 L HA 0.407 4.754 4.340 0.012 0.000 0.235 183 L C 0.373 177.277 176.870 0.056 0.000 1.127 183 L CA -0.185 54.713 54.840 0.097 0.000 0.914 183 L CB 0.179 42.276 42.059 0.063 0.000 1.193 183 L HN 0.026 nan 8.230 nan 0.000 0.502 184 L N 1.456 122.704 121.223 0.042 0.000 2.357 184 L HA 0.418 4.765 4.340 0.012 0.000 0.273 184 L C -1.908 174.970 176.870 0.013 0.000 1.080 184 L CA -1.861 52.990 54.840 0.019 0.000 0.803 184 L CB 0.609 42.667 42.059 -0.001 0.000 1.174 184 L HN -0.144 nan 8.230 nan 0.000 0.443 185 P HA 0.166 nan 4.420 nan 0.000 0.279 185 P C -0.005 177.287 177.300 -0.014 0.000 1.282 185 P CA -0.459 62.641 63.100 0.001 0.000 0.788 185 P CB 1.037 32.737 31.700 -0.001 0.000 1.139 186 E N -0.666 119.523 120.200 -0.019 0.000 2.047 186 E HA -0.062 4.295 4.350 0.012 0.000 0.191 186 E C 0.903 177.479 176.600 -0.039 0.000 0.987 186 E CA 1.023 57.407 56.400 -0.027 0.000 0.799 186 E CB -0.151 29.532 29.700 -0.028 0.000 0.752 186 E HN 0.349 nan 8.360 nan 0.000 0.449 187 S N -0.342 115.327 115.700 -0.051 0.000 2.616 187 S HA 0.241 4.718 4.470 0.012 0.000 0.277 187 S C 0.481 175.048 174.600 -0.055 0.000 1.234 187 S CA -0.569 57.591 58.200 -0.067 0.000 1.028 187 S CB 0.758 63.893 63.200 -0.109 0.000 0.988 187 S HN 0.151 nan 8.310 nan 0.000 0.522 188 L N 2.092 123.293 121.223 -0.037 0.000 2.728 188 L HA 0.304 4.651 4.340 0.012 0.000 0.238 188 L C -0.180 176.740 176.870 0.083 0.000 1.143 188 L CA -0.285 54.566 54.840 0.019 0.000 0.937 188 L CB -0.013 42.063 42.059 0.029 0.000 1.225 188 L HN 0.543 nan 8.230 nan 0.000 0.507 189 D N 1.382 121.750 120.400 -0.054 0.000 2.506 189 D HA 0.130 4.777 4.640 0.012 0.000 0.234 189 D C -0.429 175.830 176.300 -0.069 0.000 1.143 189 D CA 0.980 54.902 54.000 -0.130 0.000 0.871 189 D CB 0.469 40.995 40.800 -0.456 0.000 1.190 189 D HN 0.135 nan 8.370 nan 0.000 0.459 190 Y N -1.252 119.034 120.300 -0.023 0.000 2.725 190 Y HA 0.631 5.188 4.550 0.012 0.000 0.333 190 Y C -1.676 174.149 175.900 -0.125 0.000 1.242 190 Y CA -1.473 56.557 58.100 -0.117 0.000 1.059 190 Y CB 0.991 39.436 38.460 -0.025 0.000 1.306 190 Y HN 0.233 nan 8.280 nan 0.000 0.454 191 W N 0.809 122.383 121.300 0.456 0.000 2.736 191 W HA 0.640 5.306 4.660 0.010 0.000 0.335 191 W C -0.825 175.942 176.519 0.414 0.000 1.059 191 W CA -0.765 56.763 57.345 0.306 0.000 1.226 191 W CB 2.369 31.971 29.460 0.236 0.000 1.416 191 W HN 0.729 nan 8.180 nan 0.000 0.505 192 T N 2.791 117.685 114.554 0.568 0.000 2.909 192 T HA 0.712 5.068 4.350 0.012 0.000 0.299 192 T C -1.701 173.252 174.700 0.421 0.000 1.073 192 T CA -0.188 62.164 62.100 0.421 0.000 0.999 192 T CB 1.476 70.522 68.868 0.296 0.000 1.098 192 T HN 0.317 nan 8.240 nan 0.000 0.477 193 Y N 1.524 121.942 120.300 0.197 0.000 2.641 193 Y HA 0.716 5.272 4.550 0.011 0.000 0.333 193 Y C -3.286 172.734 175.900 0.199 0.000 1.174 193 Y CA -2.511 55.689 58.100 0.166 0.000 1.057 193 Y CB 0.471 39.019 38.460 0.148 0.000 1.322 193 Y HN 0.401 nan 8.280 nan 0.000 0.457 194 P HA 0.509 nan 4.420 nan 0.000 0.287 194 P C -0.351 177.027 177.300 0.131 0.000 1.281 194 P CA 0.461 63.589 63.100 0.046 0.000 0.781 194 P CB 1.685 33.445 31.700 0.100 0.000 0.903 195 G N 1.691 110.560 108.800 0.114 0.000 3.039 195 G HA2 0.657 4.624 3.960 0.012 0.000 0.202 195 G HA3 0.657 4.624 3.960 0.012 0.000 0.202 195 G C -0.893 174.187 174.900 0.301 0.000 1.151 195 G CA -0.279 45.005 45.100 0.306 0.000 0.836 195 G HN 0.641 nan 8.290 nan 0.000 0.598 196 S N -1.564 114.400 115.700 0.439 0.000 2.794 196 S HA 0.720 5.197 4.470 0.012 0.000 0.299 196 S C -0.601 174.259 174.600 0.434 0.000 1.179 196 S CA -0.754 57.636 58.200 0.317 0.000 0.838 196 S CB 0.842 64.158 63.200 0.192 0.000 1.206 196 S HN 0.615 nan 8.310 nan 0.000 0.523 197 L N 1.444 122.807 121.223 0.233 0.000 2.467 197 L HA 0.297 4.644 4.340 0.012 0.000 0.270 197 L C 1.710 178.724 176.870 0.240 0.000 1.205 197 L CA 0.036 55.020 54.840 0.239 0.000 0.828 197 L CB 0.648 42.754 42.059 0.078 0.000 1.101 197 L HN 1.079 nan 8.230 nan 0.000 0.479 198 T N -3.758 110.979 114.554 0.305 0.000 3.086 198 T HA 0.070 4.427 4.350 0.012 0.000 0.250 198 T C 0.550 175.340 174.700 0.150 0.000 1.074 198 T CA 0.141 62.381 62.100 0.233 0.000 0.988 198 T CB -0.279 68.735 68.868 0.243 0.000 0.988 198 T HN 0.731 nan 8.240 nan 0.000 0.530 199 T N -0.775 113.729 114.554 -0.082 0.000 2.924 199 T HA 0.661 5.018 4.350 0.012 0.000 0.291 199 T C -3.358 170.761 174.700 -0.967 0.000 1.045 199 T CA -2.502 59.203 62.100 -0.658 0.000 1.015 199 T CB 1.846 70.397 68.868 -0.528 0.000 1.103 199 T HN -0.217 nan 8.240 nan 0.000 0.496 200 P HA 0.158 nan 4.420 nan 0.000 0.268 200 P C -1.734 174.935 177.300 -1.053 0.000 1.208 200 P CA -1.210 60.853 63.100 -1.729 0.000 0.777 200 P CB -0.037 30.052 31.700 -2.686 0.000 0.875 201 P HA 0.035 nan 4.420 nan 0.000 0.247 201 P C 0.235 177.288 177.300 -0.412 0.000 1.225 201 P CA 0.295 62.981 63.100 -0.691 0.000 0.768 201 P CB -0.253 31.325 31.700 -0.204 0.000 1.020 202 L N -2.977 118.015 121.223 -0.385 0.000 3.976 202 L HA -0.222 4.125 4.340 0.012 0.000 0.418 202 L C 0.478 177.322 176.870 -0.043 0.000 1.177 202 L CA 0.109 54.855 54.840 -0.157 0.000 0.968 202 L CB -2.397 39.598 42.059 -0.107 0.000 1.933 202 L HN 0.084 nan 8.230 nan 0.000 0.976 203 L N 0.889 122.079 121.223 -0.055 0.000 2.559 203 L HA -0.048 4.299 4.340 0.012 0.000 0.282 203 L C 1.298 178.175 176.870 0.012 0.000 1.232 203 L CA 0.551 55.377 54.840 -0.024 0.000 0.885 203 L CB 0.057 42.083 42.059 -0.056 0.000 1.131 203 L HN 0.187 nan 8.230 nan 0.000 0.498 204 E N 2.842 123.054 120.200 0.022 0.000 2.110 204 E HA 0.074 4.431 4.350 0.012 0.000 0.300 204 E C 0.252 176.862 176.600 0.017 0.000 1.278 204 E CA -0.216 56.213 56.400 0.048 0.000 1.365 204 E CB 0.046 29.780 29.700 0.057 0.000 1.283 204 E HN 0.733 nan 8.360 nan 0.000 0.490 205 C N -1.283 118.014 119.300 -0.004 0.000 3.115 205 C HA 0.426 4.893 4.460 0.012 0.000 0.277 205 C C 0.462 175.425 174.990 -0.046 0.000 1.460 205 C CA -0.660 58.334 59.018 -0.041 0.000 1.789 205 C CB -1.063 26.619 27.740 -0.096 0.000 2.674 205 C HN 0.136 nan 8.230 nan 0.000 0.582 206 V N 1.497 121.381 119.914 -0.051 0.000 2.555 206 V HA 0.513 4.640 4.120 0.012 0.000 0.302 206 V C 0.017 175.972 176.094 -0.232 0.000 1.038 206 V CA 0.233 62.414 62.300 -0.198 0.000 0.887 206 V CB 1.889 33.477 31.823 -0.392 0.000 0.991 206 V HN 0.415 nan 8.190 nan 0.000 0.434 207 T N 4.047 118.405 114.554 -0.325 0.000 2.770 207 T HA 0.341 4.698 4.350 0.012 0.000 0.297 207 T C -0.671 173.762 174.700 -0.446 0.000 0.997 207 T CA -0.080 61.842 62.100 -0.297 0.000 0.949 207 T CB 0.141 68.850 68.868 -0.265 0.000 0.941 207 T HN 0.556 nan 8.240 nan 0.000 0.457 208 W N 3.713 124.773 121.300 -0.400 0.000 2.316 208 W HA 0.571 5.235 4.660 0.007 0.000 0.311 208 W C 0.043 176.409 176.519 -0.255 0.000 1.217 208 W CA -0.761 56.363 57.345 -0.368 0.000 1.199 208 W CB 0.590 29.708 29.460 -0.570 0.000 1.202 208 W HN 0.421 nan 8.180 nan 0.000 0.528 209 I N 4.714 125.292 120.570 0.015 0.000 2.448 209 I HA 0.218 4.395 4.170 0.012 0.000 0.281 209 I C -0.865 175.295 176.117 0.071 0.000 1.027 209 I CA -0.937 60.324 61.300 -0.065 0.000 1.111 209 I CB 0.972 38.753 38.000 -0.365 0.000 1.236 209 I HN -0.074 nan 8.210 nan 0.000 0.452 210 V N 7.014 127.053 119.914 0.208 0.000 2.357 210 V HA 0.363 4.490 4.120 0.012 0.000 0.284 210 V C 0.361 176.609 176.094 0.257 0.000 1.018 210 V CA -0.624 61.783 62.300 0.177 0.000 0.841 210 V CB 1.660 33.570 31.823 0.145 0.000 0.991 210 V HN 0.504 nan 8.190 nan 0.000 0.437 211 L N 4.721 126.011 121.223 0.112 0.000 2.453 211 L HA 0.218 4.565 4.340 0.012 0.000 0.272 211 L C 1.754 178.678 176.870 0.090 0.000 1.182 211 L CA 0.019 54.905 54.840 0.076 0.000 0.858 211 L CB 0.521 42.594 42.059 0.024 0.000 1.120 211 L HN 0.770 nan 8.230 nan 0.000 0.474 212 K N 2.987 123.289 120.400 -0.163 0.000 2.155 212 K HA -0.062 4.265 4.320 0.012 0.000 0.203 212 K C 0.660 177.264 176.600 0.006 0.000 1.052 212 K CA 0.841 56.966 56.287 -0.269 0.000 0.948 212 K CB 0.240 32.239 32.500 -0.835 0.000 0.728 212 K HN 0.632 nan 8.250 nan 0.000 0.448 213 E N 2.926 123.096 120.200 -0.050 0.000 2.152 213 E HA 0.165 4.522 4.350 0.012 0.000 0.285 213 E C -2.299 174.324 176.600 0.038 0.000 1.043 213 E CA -2.726 53.668 56.400 -0.010 0.000 0.839 213 E CB 0.977 30.645 29.700 -0.053 0.000 1.069 213 E HN 0.209 nan 8.360 nan 0.000 0.399 214 P HA 0.172 nan 4.420 nan 0.000 0.276 214 P C -0.288 177.041 177.300 0.049 0.000 1.252 214 P CA -0.272 62.847 63.100 0.032 0.000 0.802 214 P CB 0.814 32.489 31.700 -0.041 0.000 1.035 215 I N -2.337 118.269 120.570 0.060 0.000 2.577 215 I HA 0.527 4.704 4.170 0.012 0.000 0.305 215 I C -0.118 176.040 176.117 0.069 0.000 0.986 215 I CA -0.774 60.562 61.300 0.061 0.000 1.189 215 I CB 1.552 39.595 38.000 0.072 0.000 1.355 215 I HN 0.055 nan 8.210 nan 0.000 0.476 216 S N 3.422 119.155 115.700 0.055 0.000 2.508 216 S HA 0.668 5.145 4.470 0.012 0.000 0.284 216 S C -0.202 174.415 174.600 0.028 0.000 1.192 216 S CA -0.671 57.557 58.200 0.046 0.000 1.070 216 S CB 1.607 64.829 63.200 0.037 0.000 1.004 216 S HN 0.624 nan 8.310 nan 0.000 0.493 217 V N 0.737 120.654 119.914 0.004 0.000 3.001 217 V HA 0.887 5.014 4.120 0.012 0.000 0.314 217 V C -0.002 176.063 176.094 -0.047 0.000 1.099 217 V CA -1.129 61.150 62.300 -0.035 0.000 0.989 217 V CB 1.646 33.407 31.823 -0.103 0.000 1.040 217 V HN 0.833 nan 8.190 nan 0.000 0.434 218 S N 0.996 116.663 115.700 -0.056 0.000 2.632 218 S HA 0.356 4.833 4.470 0.012 0.000 0.271 218 S C 1.287 175.843 174.600 -0.073 0.000 1.260 218 S CA 0.347 58.519 58.200 -0.048 0.000 1.010 218 S CB 1.307 64.488 63.200 -0.032 0.000 0.965 218 S HN 1.305 nan 8.310 nan 0.000 0.534 219 S N 0.807 116.476 115.700 -0.051 0.000 2.359 219 S HA -0.183 4.294 4.470 0.012 0.000 0.224 219 S C 1.639 176.201 174.600 -0.064 0.000 1.035 219 S CA 1.945 60.114 58.200 -0.052 0.000 1.018 219 S CB -0.872 62.312 63.200 -0.027 0.000 0.876 219 S HN 0.812 nan 8.310 nan 0.000 0.448 220 E N 1.006 121.177 120.200 -0.049 0.000 2.097 220 E HA -0.180 4.177 4.350 0.012 0.000 0.196 220 E C 2.366 178.926 176.600 -0.067 0.000 1.000 220 E CA 1.598 57.972 56.400 -0.043 0.000 0.804 220 E CB -0.246 29.438 29.700 -0.028 0.000 0.740 220 E HN 0.617 nan 8.360 nan 0.000 0.454 221 Q N -0.179 119.563 119.800 -0.097 0.000 1.993 221 Q HA -0.145 4.202 4.340 0.012 0.000 0.202 221 Q C 2.330 178.154 176.000 -0.292 0.000 0.984 221 Q CA 1.837 57.551 55.803 -0.149 0.000 0.837 221 Q CB -0.128 28.515 28.738 -0.159 0.000 0.902 221 Q HN 0.214 nan 8.270 nan 0.000 0.423 222 V N 1.193 120.880 119.914 -0.377 0.000 2.332 222 V HA -0.270 3.857 4.120 0.012 0.000 0.248 222 V C 2.274 178.230 176.094 -0.231 0.000 1.055 222 V CA 1.547 63.544 62.300 -0.505 0.000 1.038 222 V CB -0.747 30.885 31.823 -0.318 0.000 0.651 222 V HN 0.334 nan 8.190 nan 0.000 0.450 223 L N -0.312 120.846 121.223 -0.108 0.000 2.129 223 L HA -0.209 4.138 4.340 0.012 0.000 0.212 223 L C 2.702 179.571 176.870 -0.001 0.000 1.087 223 L CA 1.623 56.448 54.840 -0.025 0.000 0.757 223 L CB -0.607 41.444 42.059 -0.014 0.000 0.896 223 L HN 0.330 nan 8.230 nan 0.000 0.434 224 K N -0.830 119.563 120.400 -0.012 0.000 2.148 224 K HA -0.122 4.205 4.320 0.012 0.000 0.204 224 K C 2.099 178.723 176.600 0.039 0.000 1.050 224 K CA 1.102 57.395 56.287 0.010 0.000 0.942 224 K CB -0.225 32.275 32.500 -0.000 0.000 0.724 224 K HN 0.136 nan 8.250 nan 0.000 0.446 225 F N 1.878 121.628 119.950 -0.334 0.000 2.126 225 F HA -0.119 4.423 4.527 0.025 0.000 0.299 225 F C 2.133 177.832 175.800 -0.169 0.000 1.096 225 F CA 1.226 58.891 58.000 -0.559 0.000 1.255 225 F CB -0.500 37.763 39.000 -1.229 0.000 0.997 225 F HN -0.047 nan 8.300 nan 0.000 0.479 226 R N 0.049 120.662 120.500 0.188 0.000 2.357 226 R HA -0.063 4.284 4.340 0.012 0.000 0.202 226 R C 1.589 177.995 176.300 0.176 0.000 1.047 226 R CA 0.461 56.747 56.100 0.310 0.000 1.034 226 R CB -0.208 30.239 30.300 0.245 0.000 0.875 226 R HN 0.215 nan 8.270 nan 0.000 0.473 227 K N 0.495 120.955 120.400 0.100 0.000 2.393 227 K HA 0.133 4.460 4.320 0.012 0.000 0.193 227 K C 0.495 177.114 176.600 0.032 0.000 1.026 227 K CA 0.145 56.462 56.287 0.050 0.000 1.064 227 K CB 0.306 32.815 32.500 0.015 0.000 0.833 227 K HN 0.140 nan 8.250 nan 0.000 0.521 228 L N 1.335 122.590 121.223 0.052 0.000 2.464 228 L HA 0.064 4.411 4.340 0.012 0.000 0.264 228 L C 0.302 177.169 176.870 -0.005 0.000 1.199 228 L CA -0.019 54.837 54.840 0.025 0.000 0.818 228 L CB 0.323 42.436 42.059 0.090 0.000 1.102 228 L HN 0.079 nan 8.230 nan 0.000 0.473 229 N N -0.124 118.566 118.700 -0.016 0.000 2.370 229 N HA 0.272 5.019 4.740 0.012 0.000 0.303 229 N C -0.048 175.467 175.510 0.009 0.000 1.103 229 N CA -0.703 52.343 53.050 -0.006 0.000 0.848 229 N CB 1.690 40.201 38.487 0.039 0.000 1.235 229 N HN 0.375 nan 8.380 nan 0.000 0.496 230 F N 0.522 120.506 119.950 0.058 0.000 2.270 230 F HA -0.005 4.506 4.527 -0.027 0.000 0.295 230 F C 1.589 177.400 175.800 0.019 0.000 1.087 230 F CA 0.238 58.263 58.000 0.042 0.000 1.365 230 F CB -0.161 38.865 39.000 0.044 0.000 1.056 230 F HN 0.482 nan 8.300 nan 0.000 0.506 231 N N 0.727 119.560 118.700 0.223 0.000 2.399 231 N HA 0.179 4.926 4.740 0.012 0.000 0.250 231 N C 0.440 175.992 175.510 0.071 0.000 1.272 231 N CA 0.309 53.428 53.050 0.115 0.000 0.928 231 N CB 0.639 39.181 38.487 0.091 0.000 1.158 231 N HN 0.104 nan 8.380 nan 0.000 0.463 232 G N -0.878 107.947 108.800 0.042 0.000 2.502 232 G HA2 0.145 4.112 3.960 0.012 0.000 0.305 232 G HA3 0.145 4.112 3.960 0.012 0.000 0.305 232 G C -0.437 174.474 174.900 0.018 0.000 1.190 232 G CA -0.608 44.506 45.100 0.023 0.000 0.933 232 G HN 0.758 nan 8.290 nan 0.000 0.503 233 E N -0.717 119.488 120.200 0.009 0.000 2.502 233 E HA 0.278 4.635 4.350 0.012 0.000 0.261 233 E C 1.398 178.002 176.600 0.007 0.000 0.974 233 E CA 0.957 57.360 56.400 0.005 0.000 0.936 233 E CB 0.007 29.706 29.700 -0.001 0.000 0.926 233 E HN 1.131 nan 8.360 nan 0.000 0.459 234 G N 3.293 112.098 108.800 0.008 0.000 2.184 234 G HA2 -0.305 3.662 3.960 0.012 0.000 0.264 234 G HA3 -0.305 3.662 3.960 0.012 0.000 0.264 234 G C -0.151 174.756 174.900 0.010 0.000 0.975 234 G CA 0.656 45.760 45.100 0.007 0.000 0.642 234 G HN 0.612 nan 8.290 nan 0.000 0.536 235 E N 0.655 120.864 120.200 0.015 0.000 2.227 235 E HA 0.493 4.850 4.350 0.012 0.000 0.268 235 E C -2.488 174.128 176.600 0.025 0.000 0.990 235 E CA -2.276 54.134 56.400 0.018 0.000 0.856 235 E CB 0.909 30.621 29.700 0.020 0.000 1.159 235 E HN 0.079 nan 8.360 nan 0.000 0.401 236 P HA -0.097 nan 4.420 nan 0.000 0.264 236 P C -0.675 176.653 177.300 0.047 0.000 1.183 236 P CA 0.382 63.501 63.100 0.031 0.000 0.763 236 P CB 0.364 32.081 31.700 0.027 0.000 0.807 237 E N 2.481 122.711 120.200 0.049 0.000 2.366 237 E HA 0.004 4.361 4.350 0.012 0.000 0.266 237 E C -0.538 176.117 176.600 0.091 0.000 1.015 237 E CA 0.051 56.490 56.400 0.064 0.000 0.906 237 E CB 0.238 29.970 29.700 0.053 0.000 0.979 237 E HN 0.355 nan 8.360 nan 0.000 0.443 238 E N 4.992 125.270 120.200 0.130 0.000 2.255 238 E HA 0.195 4.552 4.350 0.012 0.000 0.245 238 E C -0.610 176.123 176.600 0.221 0.000 0.909 238 E CA -0.406 56.118 56.400 0.206 0.000 0.747 238 E CB 0.999 30.862 29.700 0.271 0.000 1.215 238 E HN 0.512 nan 8.360 nan 0.000 0.424 239 L N 3.013 124.325 121.223 0.148 0.000 2.578 239 L HA 0.022 4.369 4.340 0.012 0.000 0.279 239 L C 0.719 177.525 176.870 -0.107 0.000 1.227 239 L CA 0.555 55.432 54.840 0.062 0.000 0.900 239 L CB 0.138 42.251 42.059 0.090 0.000 1.144 239 L HN 0.542 nan 8.230 nan 0.000 0.496 240 M N 6.401 125.776 119.600 -0.375 0.000 2.618 240 M HA 0.323 4.810 4.480 0.012 0.000 0.322 240 M C -0.705 175.309 176.300 -0.477 0.000 1.471 240 M CA -0.250 54.409 55.300 -1.068 0.000 1.450 240 M CB -0.152 32.047 32.600 -0.668 0.000 1.444 240 M HN 0.457 nan 8.290 nan 0.000 0.471 241 V N 0.825 120.518 119.914 -0.368 0.000 3.114 241 V HA 0.551 4.678 4.120 0.012 0.000 0.308 241 V C -0.398 175.675 176.094 -0.035 0.000 1.168 241 V CA -0.979 61.242 62.300 -0.133 0.000 1.015 241 V CB 1.939 33.845 31.823 0.139 0.000 1.050 241 V HN 0.723 nan 8.190 nan 0.000 0.433 242 D N 2.011 122.431 120.400 0.034 0.000 2.708 242 D HA -0.155 4.492 4.640 0.012 0.000 0.236 242 D C 0.208 176.382 176.300 -0.209 0.000 1.146 242 D CA 1.423 55.538 54.000 0.190 0.000 0.662 242 D CB -0.922 39.983 40.800 0.174 0.000 1.059 242 D HN 1.069 nan 8.370 nan 0.000 0.428 243 N N 0.439 118.925 118.700 -0.358 0.000 3.052 243 N HA 0.097 4.844 4.740 0.012 0.000 0.302 243 N C -0.135 175.041 175.510 -0.557 0.000 1.332 243 N CA -0.555 51.871 53.050 -1.040 0.000 1.129 243 N CB -0.398 37.637 38.487 -0.753 0.000 1.436 243 N HN 0.395 nan 8.380 nan 0.000 0.536 244 W N -0.614 120.562 121.300 -0.206 0.000 2.736 244 W HA 0.532 5.198 4.660 0.010 0.000 0.335 244 W C -0.468 176.188 176.519 0.229 0.000 1.059 244 W CA -1.086 56.311 57.345 0.086 0.000 1.226 244 W CB 0.740 30.245 29.460 0.075 0.000 1.416 244 W HN -0.105 nan 8.180 nan 0.000 0.505 245 R N 4.379 125.098 120.500 0.366 0.000 2.297 245 R HA 0.376 4.723 4.340 0.012 0.000 0.308 245 R C -2.078 174.359 176.300 0.227 0.000 1.029 245 R CA -1.440 54.760 56.100 0.166 0.000 0.929 245 R CB 1.337 31.763 30.300 0.210 0.000 1.046 245 R HN 0.183 nan 8.270 nan 0.000 0.461 246 P HA 0.055 nan 4.420 nan 0.000 0.273 246 P C -0.905 176.453 177.300 0.097 0.000 1.250 246 P CA -0.311 62.938 63.100 0.247 0.000 0.793 246 P CB 0.504 32.287 31.700 0.137 0.000 1.011 247 A N 1.538 124.405 122.820 0.079 0.000 2.531 247 A HA 0.129 4.456 4.320 0.012 0.000 0.236 247 A C 0.480 178.052 177.584 -0.021 0.000 1.062 247 A CA 0.241 52.274 52.037 -0.006 0.000 0.760 247 A CB -0.442 18.552 19.000 -0.010 0.000 0.995 247 A HN 0.440 nan 8.150 nan 0.000 0.501 248 Q N 0.718 120.494 119.800 -0.041 0.000 2.306 248 Q HA 0.502 4.849 4.340 0.012 0.000 0.269 248 Q C -2.553 173.426 176.000 -0.034 0.000 1.053 248 Q CA -2.098 53.688 55.803 -0.029 0.000 0.879 248 Q CB 0.205 28.938 28.738 -0.009 0.000 1.344 248 Q HN 0.489 nan 8.270 nan 0.000 0.464 249 P HA -0.006 nan 4.420 nan 0.000 0.268 249 P C 0.499 177.785 177.300 -0.023 0.000 1.204 249 P CA -0.142 62.943 63.100 -0.025 0.000 0.768 249 P CB 0.493 32.183 31.700 -0.017 0.000 0.842 250 L N 3.558 124.757 121.223 -0.039 0.000 2.109 250 L HA -0.092 4.255 4.340 0.012 0.000 0.207 250 L C 1.082 177.949 176.870 -0.005 0.000 1.086 250 L CA 1.594 56.408 54.840 -0.045 0.000 0.760 250 L CB -0.698 41.320 42.059 -0.069 0.000 0.910 250 L HN 0.403 nan 8.230 nan 0.000 0.437 251 K N -0.992 119.406 120.400 -0.003 0.000 1.882 251 K HA -0.354 3.973 4.320 0.012 0.000 0.199 251 K C 0.436 177.046 176.600 0.016 0.000 1.562 251 K CA 1.541 57.834 56.287 0.010 0.000 0.515 251 K CB -1.481 31.032 32.500 0.022 0.000 0.682 251 K HN 0.290 nan 8.250 nan 0.000 0.843 252 N N 2.603 121.320 118.700 0.028 0.000 3.243 252 N HA 0.069 4.816 4.740 0.012 0.000 0.310 252 N C -0.856 174.682 175.510 0.047 0.000 1.313 252 N CA 0.355 53.424 53.050 0.032 0.000 1.204 252 N CB -0.062 38.444 38.487 0.032 0.000 1.483 252 N HN 0.198 nan 8.380 nan 0.000 0.553 253 R N 0.039 120.566 120.500 0.046 0.000 2.837 253 R HA 0.403 4.750 4.340 0.012 0.000 0.271 253 R C -0.866 175.463 176.300 0.048 0.000 0.993 253 R CA -0.769 55.373 56.100 0.070 0.000 0.931 253 R CB 1.912 32.279 30.300 0.112 0.000 1.206 253 R HN 0.238 nan 8.270 nan 0.000 0.474 254 Q N 1.621 121.463 119.800 0.071 0.000 2.310 254 Q HA 0.428 4.775 4.340 0.012 0.000 0.270 254 Q C -0.961 175.091 176.000 0.086 0.000 1.025 254 Q CA -0.533 55.301 55.803 0.052 0.000 0.772 254 Q CB 2.256 31.021 28.738 0.045 0.000 1.253 254 Q HN 0.459 nan 8.270 nan 0.000 0.450 255 I N 3.759 124.360 120.570 0.053 0.000 2.352 255 I HA 0.205 4.382 4.170 0.012 0.000 0.290 255 I C 0.023 176.211 176.117 0.118 0.000 1.036 255 I CA -0.396 60.965 61.300 0.103 0.000 1.336 255 I CB 0.384 38.377 38.000 -0.010 0.000 1.407 255 I HN 0.221 nan 8.210 nan 0.000 0.497 256 K N 5.182 125.680 120.400 0.163 0.000 2.110 256 K HA 0.729 5.056 4.320 0.012 0.000 0.263 256 K C -0.478 176.186 176.600 0.106 0.000 0.975 256 K CA -0.581 55.759 56.287 0.089 0.000 0.895 256 K CB 2.098 34.623 32.500 0.043 0.000 1.060 256 K HN 0.646 nan 8.250 nan 0.000 0.448 257 A N 0.679 123.457 122.820 -0.070 0.000 2.337 257 A HA 0.341 4.668 4.320 0.012 0.000 0.329 257 A C 0.895 178.203 177.584 -0.459 0.000 1.146 257 A CA -0.395 51.440 52.037 -0.336 0.000 0.800 257 A CB 0.757 19.363 19.000 -0.657 0.000 1.220 257 A HN 0.725 nan 8.150 nan 0.000 0.472 258 S N 0.784 116.095 115.700 -0.647 0.000 2.527 258 S HA 0.170 4.647 4.470 0.012 0.000 0.222 258 S C 0.191 174.751 174.600 -0.065 0.000 0.985 258 S CA 0.386 58.256 58.200 -0.550 0.000 0.921 258 S CB -0.692 61.771 63.200 -1.228 0.000 0.772 258 S HN 1.007 nan 8.310 nan 0.000 0.529 259 F N 0.476 120.404 119.950 -0.038 0.000 2.508 259 F HA 0.886 5.420 4.527 0.011 0.000 0.325 259 F C -0.141 175.661 175.800 0.003 0.000 1.090 259 F CA -1.908 56.090 58.000 -0.004 0.000 0.945 259 F CB 0.931 39.840 39.000 -0.151 0.000 1.156 259 F HN -0.211 nan 8.300 nan 0.000 0.463 260 K N 0.000 120.257 120.400 -0.238 0.000 2.780 260 K HA 0.000 4.327 4.320 0.012 0.000 0.191 260 K CA 0.000 55.973 56.287 -0.523 0.000 0.838 260 K CB 0.000 32.119 32.500 -0.635 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543