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 1fsq_1_B DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ SHLHMGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.367 175.328 0.065 0.000 0.993 3 H CA 0.000 56.063 56.048 0.025 0.000 1.023 3 H CB 0.000 29.765 29.762 0.005 0.000 1.292 4 H N 1.847 120.808 119.070 -0.182 0.000 2.505 4 H HA 0.111 4.667 4.556 -0.000 0.000 0.351 4 H C 0.001 175.284 175.328 -0.076 0.000 1.151 4 H CA -0.370 55.592 56.048 -0.144 0.000 1.339 4 H CB 0.699 30.285 29.762 -0.293 0.000 1.483 4 H HN 0.638 nan 8.280 nan 0.000 0.558 5 W N 3.619 124.710 121.300 -0.348 0.000 2.187 5 W HA 0.382 5.042 4.660 -0.000 0.000 0.348 5 W C -0.726 175.787 176.519 -0.010 0.000 1.282 5 W CA 0.121 57.360 57.345 -0.176 0.000 1.271 5 W CB -0.188 28.964 29.460 -0.513 0.000 1.170 5 W HN 0.683 nan 8.180 nan 0.000 0.583 6 G N 1.444 110.441 108.800 0.328 0.000 2.635 6 G HA2 0.356 4.316 3.960 -0.000 0.000 0.194 6 G HA3 0.356 4.316 3.960 -0.000 0.000 0.194 6 G C -1.717 173.127 174.900 -0.094 0.000 1.198 6 G CA -0.673 44.419 45.100 -0.012 0.000 0.972 6 G HN 0.470 nan 8.290 nan 0.000 0.520 7 Y N 0.868 121.223 120.300 0.090 0.000 2.675 7 Y HA 0.471 5.021 4.550 -0.000 0.000 0.248 7 Y C 1.472 177.360 175.900 -0.021 0.000 1.161 7 Y CA -0.212 57.922 58.100 0.057 0.000 1.203 7 Y CB 1.027 39.511 38.460 0.039 0.000 1.262 7 Y HN 0.666 nan 8.280 nan 0.000 0.544 8 G N 0.069 108.915 108.800 0.076 0.000 2.563 8 G HA2 0.147 4.107 3.960 -0.000 0.000 0.283 8 G HA3 0.147 4.107 3.960 -0.000 0.000 0.283 8 G C 0.799 175.706 174.900 0.013 0.000 1.309 8 G CA -0.318 44.815 45.100 0.054 0.000 1.022 8 G HN 0.077 nan 8.290 nan 0.000 0.501 9 K N -1.126 119.238 120.400 -0.060 0.000 2.148 9 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 9 K C 1.864 178.315 176.600 -0.249 0.000 1.050 9 K CA 1.594 57.764 56.287 -0.195 0.000 0.942 9 K CB -0.250 32.032 32.500 -0.363 0.000 0.724 9 K HN 0.642 nan 8.250 nan 0.000 0.446 10 H N -1.467 117.586 119.070 -0.028 0.000 2.622 10 H HA 0.182 4.738 4.556 -0.000 0.000 0.269 10 H C 0.176 175.176 175.328 -0.547 0.000 0.977 10 H CA 0.554 56.444 56.048 -0.264 0.000 1.179 10 H CB 0.344 29.995 29.762 -0.185 0.000 1.458 10 H HN 0.311 nan 8.280 nan 0.000 0.531 11 N N -0.378 118.263 118.700 -0.099 0.000 2.167 11 N HA 0.098 4.838 4.740 -0.000 0.000 0.234 11 N C 0.655 176.333 175.510 0.280 0.000 1.312 11 N CA 0.162 53.246 53.050 0.057 0.000 0.861 11 N CB 0.024 38.611 38.487 0.167 0.000 1.217 11 N HN 0.146 nan 8.380 nan 0.000 0.504 12 G N 1.311 110.235 108.800 0.206 0.000 2.588 12 G HA2 0.320 4.280 3.960 -0.000 0.000 0.278 12 G HA3 0.320 4.280 3.960 -0.000 0.000 0.278 12 G C -1.454 173.117 174.900 -0.549 0.000 1.307 12 G CA -1.121 43.974 45.100 -0.009 0.000 1.016 12 G HN -0.094 nan 8.290 nan 0.000 0.503 13 P HA -0.211 nan 4.420 nan 0.000 0.218 13 P C 1.774 178.598 177.300 -0.793 0.000 1.152 13 P CA 1.819 63.846 63.100 -1.787 0.000 0.857 13 P CB 0.104 31.133 31.700 -1.118 0.000 0.787 14 E N -1.487 118.443 120.200 -0.449 0.000 2.409 14 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 14 E C 1.386 177.873 176.600 -0.188 0.000 1.024 14 E CA 1.254 57.476 56.400 -0.295 0.000 0.861 14 E CB -0.878 28.628 29.700 -0.323 0.000 0.788 14 E HN 0.455 nan 8.360 nan 0.000 0.521 15 H N -1.008 118.067 119.070 0.007 0.000 2.476 15 H HA 0.018 4.574 4.556 -0.000 0.000 0.292 15 H C 1.405 176.890 175.328 0.262 0.000 1.019 15 H CA 0.535 56.678 56.048 0.158 0.000 1.330 15 H CB -0.197 29.656 29.762 0.152 0.000 1.451 15 H HN 0.176 nan 8.280 nan 0.000 0.535 16 W N 2.153 123.572 121.300 0.198 0.000 2.255 16 W HA -0.258 4.401 4.660 -0.000 0.000 0.318 16 W C 2.598 179.213 176.519 0.160 0.000 1.277 16 W CA 1.761 59.196 57.345 0.150 0.000 1.286 16 W CB -1.582 27.895 29.460 0.028 0.000 1.132 16 W HN 0.605 nan 8.180 nan 0.000 0.504 17 H N -0.834 118.415 119.070 0.298 0.000 2.460 17 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 17 H C 1.905 177.311 175.328 0.129 0.000 1.103 17 H CA 2.137 58.295 56.048 0.183 0.000 1.292 17 H CB -0.674 29.145 29.762 0.095 0.000 1.376 17 H HN 0.109 nan 8.280 nan 0.000 0.531 18 K N -0.054 120.027 120.400 -0.531 0.000 2.097 18 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 18 K C 1.218 177.702 176.600 -0.194 0.000 1.050 18 K CA 1.396 57.441 56.287 -0.403 0.000 0.938 18 K CB 0.210 32.510 32.500 -0.332 0.000 0.718 18 K HN 0.470 nan 8.250 nan 0.000 0.442 19 D N -0.920 119.388 120.400 -0.154 0.000 2.366 19 D HA 0.036 4.676 4.640 -0.000 0.000 0.205 19 D C -0.415 175.424 176.300 -0.768 0.000 1.022 19 D CA 0.661 54.415 54.000 -0.410 0.000 0.868 19 D CB 0.519 41.073 40.800 -0.411 0.000 0.953 19 D HN 0.027 nan 8.370 nan 0.000 0.514 20 F N 0.096 120.022 119.950 -0.039 0.000 2.824 20 F HA 0.279 4.806 4.527 -0.000 0.000 0.375 20 F C -1.912 173.903 175.800 0.026 0.000 1.190 20 F CA -1.887 56.093 58.000 -0.034 0.000 1.180 20 F CB 2.002 40.947 39.000 -0.091 0.000 1.477 20 F HN -0.270 nan 8.300 nan 0.000 0.542 21 P HA -0.219 nan 4.420 nan 0.000 0.218 21 P C 1.989 179.373 177.300 0.140 0.000 1.146 21 P CA 1.114 64.289 63.100 0.125 0.000 0.813 21 P CB 0.391 32.130 31.700 0.065 0.000 0.778 22 I N -0.209 120.446 120.570 0.141 0.000 2.657 22 I HA -0.182 3.987 4.170 -0.000 0.000 0.261 22 I C 1.942 178.131 176.117 0.121 0.000 1.212 22 I CA 0.607 61.975 61.300 0.112 0.000 1.453 22 I CB -1.067 36.990 38.000 0.096 0.000 1.092 22 I HN -0.146 nan 8.210 nan 0.000 0.452 23 A N -0.106 122.816 122.820 0.170 0.000 2.032 23 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 23 A C 1.905 179.559 177.584 0.117 0.000 1.165 23 A CA 1.531 53.675 52.037 0.178 0.000 0.645 23 A CB -0.487 18.683 19.000 0.283 0.000 0.807 23 A HN 0.471 nan 8.150 nan 0.000 0.453 24 K N 0.101 120.560 120.400 0.099 0.000 2.681 24 K HA 0.223 4.543 4.320 -0.000 0.000 0.211 24 K C 0.826 177.453 176.600 0.045 0.000 1.075 24 K CA 0.304 56.619 56.287 0.046 0.000 1.141 24 K CB 0.400 32.913 32.500 0.022 0.000 0.896 24 K HN 0.356 nan 8.250 nan 0.000 0.470 25 G N 1.136 109.972 108.800 0.060 0.000 2.570 25 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.276 25 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.276 25 G C 0.602 175.532 174.900 0.049 0.000 1.346 25 G CA -0.236 44.898 45.100 0.056 0.000 1.034 25 G HN 0.091 nan 8.290 nan 0.000 0.512 26 E N -0.674 119.557 120.200 0.052 0.000 2.452 26 E HA 0.053 4.403 4.350 -0.000 0.000 0.197 26 E C 1.333 177.978 176.600 0.074 0.000 1.022 26 E CA 0.237 56.668 56.400 0.051 0.000 0.890 26 E CB 0.654 30.381 29.700 0.045 0.000 0.918 26 E HN 0.384 nan 8.360 nan 0.000 0.496 27 R N 1.158 121.714 120.500 0.093 0.000 2.816 27 R HA 0.191 4.531 4.340 -0.000 0.000 0.382 27 R C -0.076 176.323 176.300 0.164 0.000 1.140 27 R CA -0.177 56.006 56.100 0.138 0.000 1.050 27 R CB 0.724 31.102 30.300 0.131 0.000 1.396 27 R HN -0.047 nan 8.270 nan 0.000 0.583 28 Q N 0.470 120.351 119.800 0.134 0.000 2.306 28 Q HA 0.347 4.686 4.340 -0.000 0.000 0.241 28 Q C -0.192 175.897 176.000 0.148 0.000 0.948 28 Q CA 0.191 56.073 55.803 0.132 0.000 0.886 28 Q CB 2.066 30.857 28.738 0.087 0.000 1.227 28 Q HN 0.076 nan 8.270 nan 0.000 0.457 29 S N 2.038 117.819 115.700 0.135 0.000 2.599 29 S HA 0.655 5.125 4.470 -0.000 0.000 0.294 29 S C -2.368 172.192 174.600 -0.065 0.000 1.094 29 S CA -1.141 57.070 58.200 0.019 0.000 0.931 29 S CB 2.099 65.302 63.200 0.006 0.000 1.093 29 S HN 0.438 nan 8.310 nan 0.000 0.488 30 P HA 0.516 nan 4.420 nan 0.000 0.282 30 P C -0.961 176.134 177.300 -0.341 0.000 1.287 30 P CA -0.465 62.257 63.100 -0.630 0.000 0.792 30 P CB 0.556 31.711 31.700 -0.909 0.000 1.163 31 V N -4.336 115.362 119.914 -0.361 0.000 3.130 31 V HA 0.561 4.681 4.120 -0.000 0.000 0.310 31 V C -0.870 175.119 176.094 -0.174 0.000 1.158 31 V CA -1.131 61.017 62.300 -0.252 0.000 1.029 31 V CB 1.513 33.102 31.823 -0.390 0.000 1.057 31 V HN 0.456 nan 8.190 nan 0.000 0.436 32 D N 0.946 121.245 120.400 -0.168 0.000 2.264 32 D HA 0.455 5.095 4.640 -0.000 0.000 0.250 32 D C -0.408 175.756 176.300 -0.227 0.000 1.113 32 D CA -0.180 53.729 54.000 -0.151 0.000 0.871 32 D CB 1.061 41.777 40.800 -0.140 0.000 1.167 32 D HN 0.644 nan 8.370 nan 0.000 0.447 33 I N 3.375 123.788 120.570 -0.262 0.000 2.291 33 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 33 I C -0.077 175.785 176.117 -0.424 0.000 1.064 33 I CA -0.387 60.653 61.300 -0.434 0.000 1.269 33 I CB 0.876 38.451 38.000 -0.708 0.000 1.418 33 I HN 0.429 nan 8.210 nan 0.000 0.485 34 D N 4.230 124.398 120.400 -0.387 0.000 2.380 34 D HA 0.067 4.707 4.640 -0.000 0.000 0.230 34 D C 1.471 177.542 176.300 -0.382 0.000 1.154 34 D CA -0.292 53.436 54.000 -0.453 0.000 0.859 34 D CB 1.040 41.559 40.800 -0.469 0.000 1.045 34 D HN 0.637 nan 8.370 nan 0.000 0.495 35 T N 1.112 115.525 114.554 -0.235 0.000 3.007 35 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 35 T C 1.329 176.142 174.700 0.188 0.000 1.107 35 T CA 0.849 62.983 62.100 0.057 0.000 1.118 35 T CB -0.301 68.715 68.868 0.246 0.000 0.889 35 T HN 0.479 nan 8.240 nan 0.000 0.506 36 H N 0.876 119.948 119.070 0.004 0.000 2.502 36 H HA 0.189 4.745 4.556 -0.000 0.000 0.283 36 H C 1.959 177.290 175.328 0.004 0.000 1.015 36 H CA 1.107 57.162 56.048 0.011 0.000 1.298 36 H CB -0.957 28.805 29.762 -0.001 0.000 1.411 36 H HN 0.435 nan 8.280 nan 0.000 0.556 37 T N 0.183 114.725 114.554 -0.019 0.000 3.042 37 T HA 0.328 4.678 4.350 -0.000 0.000 0.245 37 T C 1.254 175.944 174.700 -0.018 0.000 1.029 37 T CA 0.404 62.485 62.100 -0.032 0.000 1.120 37 T CB -0.108 68.701 68.868 -0.098 0.000 0.917 37 T HN 0.470 nan 8.240 nan 0.000 0.467 38 A N 2.267 125.066 122.820 -0.034 0.000 2.561 38 A HA 0.300 4.620 4.320 -0.000 0.000 0.234 38 A C 0.342 177.960 177.584 0.057 0.000 1.055 38 A CA 0.527 52.574 52.037 0.016 0.000 0.756 38 A CB 0.121 19.146 19.000 0.041 0.000 0.986 38 A HN 0.193 nan 8.150 nan 0.000 0.505 39 K N 1.179 121.608 120.400 0.048 0.000 2.378 39 K HA 0.253 4.573 4.320 -0.000 0.000 0.252 39 K C -1.292 175.311 176.600 0.004 0.000 0.931 39 K CA -0.604 55.705 56.287 0.035 0.000 0.794 39 K CB 1.805 34.318 32.500 0.022 0.000 1.181 39 K HN 0.715 nan 8.250 nan 0.000 0.425 40 Y N 2.204 122.439 120.300 -0.107 0.000 2.511 40 Y HA -0.005 4.545 4.550 -0.000 0.000 0.332 40 Y C -0.296 175.547 175.900 -0.094 0.000 1.177 40 Y CA 0.262 58.266 58.100 -0.160 0.000 1.422 40 Y CB 0.534 38.904 38.460 -0.149 0.000 1.271 40 Y HN 0.431 nan 8.280 nan 0.000 0.550 41 D N 8.143 127.995 120.400 -0.914 0.000 2.462 41 D HA 0.322 4.962 4.640 -0.000 0.000 0.245 41 D C -2.194 173.567 176.300 -0.897 0.000 1.122 41 D CA -2.502 51.082 54.000 -0.694 0.000 0.864 41 D CB 1.897 42.506 40.800 -0.319 0.000 1.098 41 D HN 0.325 nan 8.370 nan 0.000 0.541 42 P HA -0.107 nan 4.420 nan 0.000 0.219 42 P C 1.365 178.559 177.300 -0.176 0.000 1.150 42 P CA 0.796 63.682 63.100 -0.357 0.000 0.814 42 P CB 0.165 31.806 31.700 -0.098 0.000 0.787 43 S N -0.799 114.806 115.700 -0.159 0.000 2.442 43 S HA -0.101 4.369 4.470 -0.000 0.000 0.236 43 S C 0.877 175.439 174.600 -0.063 0.000 1.007 43 S CA 0.422 58.572 58.200 -0.083 0.000 0.965 43 S CB -1.490 61.671 63.200 -0.066 0.000 0.773 43 S HN 0.041 nan 8.310 nan 0.000 0.504 44 L N 2.460 123.628 121.223 -0.091 0.000 2.455 44 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 44 L C 0.489 177.362 176.870 0.004 0.000 1.174 44 L CA -0.392 54.432 54.840 -0.027 0.000 0.869 44 L CB 0.386 42.432 42.059 -0.023 0.000 1.130 44 L HN 0.136 nan 8.230 nan 0.000 0.474 45 K N 3.615 124.030 120.400 0.024 0.000 2.098 45 K HA 0.424 4.744 4.320 -0.000 0.000 0.244 45 K C -2.252 174.379 176.600 0.050 0.000 1.014 45 K CA -2.240 54.062 56.287 0.025 0.000 0.917 45 K CB -0.108 32.398 32.500 0.009 0.000 1.072 45 K HN 0.197 nan 8.250 nan 0.000 0.477 46 P HA 0.020 nan 4.420 nan 0.000 0.265 46 P C -0.134 177.182 177.300 0.028 0.000 1.193 46 P CA -0.064 63.063 63.100 0.045 0.000 0.765 46 P CB 0.402 32.113 31.700 0.018 0.000 0.823 47 L N 2.704 123.960 121.223 0.054 0.000 2.367 47 L HA 0.200 4.540 4.340 -0.000 0.000 0.275 47 L C 0.317 177.131 176.870 -0.093 0.000 1.129 47 L CA 0.328 55.140 54.840 -0.047 0.000 0.839 47 L CB 0.655 42.674 42.059 -0.067 0.000 1.133 47 L HN 0.359 nan 8.230 nan 0.000 0.453 48 S N 4.181 119.795 115.700 -0.143 0.000 2.566 48 S HA 0.440 4.910 4.470 -0.000 0.000 0.324 48 S C -0.665 173.794 174.600 -0.234 0.000 1.081 48 S CA -0.607 57.502 58.200 -0.151 0.000 1.105 48 S CB 0.955 64.089 63.200 -0.111 0.000 0.981 48 S HN 0.374 nan 8.310 nan 0.000 0.464 49 V N 5.630 125.371 119.914 -0.288 0.000 2.239 49 V HA 0.331 4.451 4.120 -0.000 0.000 0.267 49 V C -0.108 175.716 176.094 -0.450 0.000 1.056 49 V CA -0.651 61.351 62.300 -0.495 0.000 0.830 49 V CB 0.711 32.167 31.823 -0.611 0.000 1.090 49 V HN 0.898 nan 8.190 nan 0.000 0.459 50 S N 4.514 120.039 115.700 -0.292 0.000 2.642 50 S HA 0.386 4.856 4.470 -0.000 0.000 0.309 50 S C 0.076 174.705 174.600 0.048 0.000 1.125 50 S CA -0.434 57.695 58.200 -0.117 0.000 1.055 50 S CB -0.030 63.135 63.200 -0.059 0.000 1.157 50 S HN 0.605 nan 8.310 nan 0.000 0.513 51 Y N 1.842 122.112 120.300 -0.050 0.000 2.507 51 Y HA 0.095 4.645 4.550 -0.000 0.000 0.254 51 Y C 1.653 177.531 175.900 -0.037 0.000 1.171 51 Y CA -1.501 56.566 58.100 -0.055 0.000 1.238 51 Y CB -0.458 37.964 38.460 -0.063 0.000 1.148 51 Y HN 0.549 nan 8.280 nan 0.000 0.525 52 D N -0.378 120.091 120.400 0.115 0.000 2.106 52 D HA -0.217 4.423 4.640 -0.000 0.000 0.191 52 D C 1.327 177.661 176.300 0.057 0.000 0.997 52 D CA 1.396 55.435 54.000 0.066 0.000 0.834 52 D CB -0.240 40.581 40.800 0.035 0.000 0.956 52 D HN 0.126 nan 8.370 nan 0.000 0.448 53 Q N 0.548 120.379 119.800 0.053 0.000 2.482 53 Q HA 0.294 4.634 4.340 -0.000 0.000 0.209 53 Q C 0.290 176.318 176.000 0.047 0.000 0.961 53 Q CA 0.164 55.993 55.803 0.043 0.000 0.945 53 Q CB -0.371 28.387 28.738 0.034 0.000 1.012 53 Q HN 0.468 nan 8.270 nan 0.000 0.515 54 A N 0.757 123.602 122.820 0.042 0.000 2.613 54 A HA 0.145 4.465 4.320 -0.000 0.000 0.230 54 A C 0.010 177.650 177.584 0.094 0.000 1.051 54 A CA 0.728 52.771 52.037 0.011 0.000 0.754 54 A CB 0.251 19.201 19.000 -0.083 0.000 0.979 54 A HN 0.165 nan 8.150 nan 0.000 0.510 55 T N 1.704 116.361 114.554 0.173 0.000 3.348 55 T HA 0.414 4.764 4.350 -0.000 0.000 0.328 55 T C -0.147 174.768 174.700 0.359 0.000 0.913 55 T CA 0.066 62.298 62.100 0.220 0.000 1.043 55 T CB 0.675 69.626 68.868 0.138 0.000 1.021 55 T HN 1.153 nan 8.240 nan 0.000 0.461 56 S N 3.052 118.987 115.700 0.391 0.000 2.592 56 S HA 0.595 5.065 4.470 -0.000 0.000 0.271 56 S C 0.881 175.526 174.600 0.075 0.000 1.326 56 S CA -0.740 57.579 58.200 0.198 0.000 1.024 56 S CB 0.879 64.211 63.200 0.220 0.000 0.921 56 S HN 0.568 nan 8.310 nan 0.000 0.527 57 L N 0.702 121.890 121.223 -0.058 0.000 2.515 57 L HA 0.425 4.765 4.340 -0.000 0.000 0.202 57 L C 1.055 177.911 176.870 -0.023 0.000 1.056 57 L CA -0.073 54.754 54.840 -0.022 0.000 0.847 57 L CB -0.005 42.032 42.059 -0.036 0.000 1.131 57 L HN 0.856 nan 8.230 nan 0.000 0.484 58 R N 0.636 121.075 120.500 -0.103 0.000 2.728 58 R HA 0.517 4.857 4.340 -0.000 0.000 0.274 58 R C -1.463 174.704 176.300 -0.222 0.000 1.030 58 R CA -0.775 55.279 56.100 -0.076 0.000 0.876 58 R CB 1.582 31.840 30.300 -0.071 0.000 1.259 58 R HN 0.055 nan 8.270 nan 0.000 0.468 59 I N -0.545 119.907 120.570 -0.196 0.000 2.562 59 I HA 0.804 4.974 4.170 -0.000 0.000 0.301 59 I C -0.898 175.066 176.117 -0.254 0.000 1.003 59 I CA -1.377 59.708 61.300 -0.357 0.000 1.127 59 I CB 1.869 39.676 38.000 -0.321 0.000 1.304 59 I HN 0.682 nan 8.210 nan 0.000 0.446 60 L N 1.807 122.837 121.223 -0.323 0.000 2.622 60 L HA 0.615 4.955 4.340 -0.000 0.000 0.258 60 L C -1.321 175.446 176.870 -0.171 0.000 0.996 60 L CA -0.732 53.992 54.840 -0.194 0.000 0.858 60 L CB 1.693 43.654 42.059 -0.163 0.000 1.449 60 L HN 0.656 nan 8.230 nan 0.000 0.411 61 N N 1.573 120.219 118.700 -0.090 0.000 2.511 61 N HA 0.277 5.017 4.740 -0.000 0.000 0.249 61 N C -0.503 174.967 175.510 -0.067 0.000 0.971 61 N CA -0.369 52.651 53.050 -0.049 0.000 0.938 61 N CB 0.946 39.420 38.487 -0.021 0.000 1.131 61 N HN 0.874 nan 8.380 nan 0.000 0.505 62 N N 2.996 121.660 118.700 -0.060 0.000 2.268 62 N HA 0.139 4.879 4.740 -0.000 0.000 0.204 62 N C 0.997 176.373 175.510 -0.223 0.000 1.124 62 N CA 0.360 53.359 53.050 -0.085 0.000 0.838 62 N CB -0.099 38.389 38.487 0.001 0.000 0.994 62 N HN 0.662 nan 8.380 nan 0.000 0.489 63 G N -0.331 108.366 108.800 -0.171 0.000 2.179 63 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 63 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 63 G C 0.521 175.292 174.900 -0.214 0.000 0.977 63 G CA 0.773 45.734 45.100 -0.231 0.000 0.641 63 G HN 0.632 nan 8.290 nan 0.000 0.533 64 H N -0.494 118.688 119.070 0.186 0.000 3.091 64 H HA 0.645 5.201 4.556 -0.000 0.000 0.249 64 H C 1.021 176.575 175.328 0.377 0.000 0.985 64 H CA 0.844 57.081 56.048 0.316 0.000 1.177 64 H CB 1.113 31.005 29.762 0.217 0.000 1.456 64 H HN 1.103 nan 8.280 nan 0.000 0.467 65 A N 0.366 123.366 122.820 0.299 0.000 2.549 65 A HA 0.300 4.620 4.320 -0.000 0.000 0.291 65 A C -1.840 175.837 177.584 0.156 0.000 1.034 65 A CA -0.911 51.250 52.037 0.207 0.000 0.655 65 A CB -0.089 19.002 19.000 0.151 0.000 1.299 65 A HN 0.157 nan 8.150 nan 0.000 0.427 66 F N 2.398 122.379 119.950 0.053 0.000 2.495 66 F HA 0.544 5.071 4.527 -0.000 0.000 0.365 66 F C 0.048 175.859 175.800 0.019 0.000 1.090 66 F CA 0.290 58.319 58.000 0.048 0.000 1.235 66 F CB 0.423 39.515 39.000 0.154 0.000 1.119 66 F HN 0.536 nan 8.300 nan 0.000 0.562 67 N N 4.203 122.357 118.700 -0.910 0.000 2.262 67 N HA 0.588 5.328 4.740 -0.000 0.000 0.295 67 N C -1.816 173.066 175.510 -1.046 0.000 1.161 67 N CA -0.600 51.987 53.050 -0.772 0.000 0.767 67 N CB 2.583 40.861 38.487 -0.348 0.000 1.499 67 N HN 0.560 nan 8.380 nan 0.000 0.476 68 V N 0.315 119.741 119.914 -0.813 0.000 2.623 68 V HA 0.466 4.586 4.120 -0.000 0.000 0.304 68 V C -1.023 174.630 176.094 -0.735 0.000 1.054 68 V CA -0.535 61.246 62.300 -0.865 0.000 0.882 68 V CB 1.862 32.952 31.823 -1.221 0.000 1.002 68 V HN 0.619 nan 8.190 nan 0.000 0.424 69 E N 5.138 124.963 120.200 -0.624 0.000 2.204 69 E HA 0.600 4.950 4.350 -0.000 0.000 0.276 69 E C -1.485 174.785 176.600 -0.550 0.000 0.974 69 E CA -0.349 55.782 56.400 -0.447 0.000 0.815 69 E CB 2.154 31.708 29.700 -0.243 0.000 1.119 69 E HN 0.684 nan 8.360 nan 0.000 0.393 70 F N 0.567 120.485 119.950 -0.053 0.000 2.556 70 F HA 0.185 4.712 4.527 -0.000 0.000 0.327 70 F C 0.320 176.127 175.800 0.012 0.000 1.059 70 F CA -1.111 56.883 58.000 -0.010 0.000 0.953 70 F CB 1.179 40.164 39.000 -0.024 0.000 1.227 70 F HN 0.326 nan 8.300 nan 0.000 0.478 71 D N 1.234 121.777 120.400 0.238 0.000 2.336 71 D HA 0.075 4.715 4.640 -0.000 0.000 0.249 71 D C -0.156 176.241 176.300 0.163 0.000 1.213 71 D CA -0.347 53.747 54.000 0.157 0.000 0.870 71 D CB 0.392 41.264 40.800 0.121 0.000 1.076 71 D HN 0.500 nan 8.370 nan 0.000 0.483 72 D N 1.593 122.106 120.400 0.188 0.000 2.615 72 D HA -0.039 4.601 4.640 -0.000 0.000 0.236 72 D C 0.817 177.253 176.300 0.226 0.000 1.233 72 D CA -0.190 53.934 54.000 0.207 0.000 0.829 72 D CB -0.224 40.805 40.800 0.381 0.000 1.024 72 D HN 0.255 nan 8.370 nan 0.000 0.490 73 S N -1.002 114.794 115.700 0.161 0.000 2.461 73 S HA -0.001 4.468 4.470 -0.000 0.000 0.228 73 S C 0.768 175.427 174.600 0.099 0.000 1.005 73 S CA 0.245 58.532 58.200 0.145 0.000 0.942 73 S CB 0.018 63.281 63.200 0.105 0.000 0.776 73 S HN 0.236 nan 8.310 nan 0.000 0.514 74 Q N -0.017 119.820 119.800 0.061 0.000 2.544 74 Q HA 0.431 4.771 4.340 -0.000 0.000 0.291 74 Q C -1.639 174.353 176.000 -0.014 0.000 1.068 74 Q CA -0.748 55.069 55.803 0.023 0.000 0.785 74 Q CB 1.311 30.065 28.738 0.027 0.000 1.481 74 Q HN -0.029 nan 8.270 nan 0.000 0.430 75 D N 1.292 121.672 120.400 -0.034 0.000 2.982 75 D HA 0.000 4.640 4.640 -0.000 0.000 0.238 75 D C 0.383 176.671 176.300 -0.019 0.000 1.168 75 D CA 0.311 54.279 54.000 -0.053 0.000 0.947 75 D CB 0.120 40.884 40.800 -0.061 0.000 1.147 75 D HN 0.406 nan 8.370 nan 0.000 0.450 76 K N -0.277 120.121 120.400 -0.002 0.000 2.031 76 K HA 0.087 4.407 4.320 -0.000 0.000 0.205 76 K C 0.842 177.459 176.600 0.030 0.000 1.049 76 K CA 0.494 56.791 56.287 0.017 0.000 0.939 76 K CB 0.363 32.881 32.500 0.029 0.000 0.717 76 K HN 0.036 nan 8.250 nan 0.000 0.438 77 A N 2.072 124.905 122.820 0.020 0.000 2.360 77 A HA 0.543 4.863 4.320 -0.000 0.000 0.309 77 A C -0.488 177.176 177.584 0.133 0.000 1.311 77 A CA -0.754 51.334 52.037 0.085 0.000 0.805 77 A CB 0.716 19.640 19.000 -0.126 0.000 1.144 77 A HN 0.208 nan 8.150 nan 0.000 0.486 78 V N 0.412 120.415 119.914 0.148 0.000 3.126 78 V HA 0.931 5.051 4.120 -0.000 0.000 0.314 78 V C -1.177 174.907 176.094 -0.016 0.000 1.138 78 V CA -1.079 61.266 62.300 0.074 0.000 1.034 78 V CB 1.822 33.629 31.823 -0.026 0.000 1.075 78 V HN 0.776 nan 8.190 nan 0.000 0.442 79 L N 1.840 122.989 121.223 -0.123 0.000 2.385 79 L HA 0.840 5.179 4.340 -0.000 0.000 0.273 79 L C -0.363 176.410 176.870 -0.161 0.000 0.990 79 L CA -0.032 54.636 54.840 -0.286 0.000 0.821 79 L CB 1.652 43.331 42.059 -0.632 0.000 1.279 79 L HN 1.004 nan 8.230 nan 0.000 0.412 80 K N 2.437 122.736 120.400 -0.167 0.000 2.499 80 K HA 0.898 5.218 4.320 -0.000 0.000 0.277 80 K C -0.278 176.249 176.600 -0.121 0.000 1.025 80 K CA -0.614 55.615 56.287 -0.097 0.000 0.900 80 K CB 1.603 34.065 32.500 -0.063 0.000 1.494 80 K HN 0.849 nan 8.250 nan 0.000 0.442 81 G N -0.019 108.735 108.800 -0.076 0.000 2.553 81 G HA2 0.094 4.054 3.960 -0.000 0.000 0.242 81 G HA3 0.094 4.054 3.960 -0.000 0.000 0.242 81 G C 0.548 175.403 174.900 -0.075 0.000 1.277 81 G CA 0.061 45.123 45.100 -0.062 0.000 0.910 81 G HN 1.384 nan 8.290 nan 0.000 0.576 82 G N -0.492 108.295 108.800 -0.022 0.000 2.651 82 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.315 82 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.315 82 G C -0.347 174.570 174.900 0.029 0.000 1.258 82 G CA 1.961 47.089 45.100 0.047 0.000 1.002 82 G HN 1.595 nan 8.290 nan 0.000 0.551 83 P HA 0.300 nan 4.420 nan 0.000 0.262 83 P C 0.576 177.846 177.300 -0.050 0.000 1.304 83 P CA 0.139 63.238 63.100 -0.003 0.000 0.859 83 P CB 0.006 31.722 31.700 0.026 0.000 1.310 84 L N 0.165 121.332 121.223 -0.094 0.000 2.375 84 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 84 L C 0.102 176.993 176.870 0.035 0.000 1.107 84 L CA -0.337 54.458 54.840 -0.074 0.000 0.806 84 L CB 0.363 42.301 42.059 -0.201 0.000 1.146 84 L HN -0.278 nan 8.230 nan 0.000 0.447 85 D N 1.700 122.176 120.400 0.126 0.000 2.414 85 D HA 0.578 5.218 4.640 -0.000 0.000 0.232 85 D C 0.350 176.713 176.300 0.105 0.000 1.070 85 D CA 0.707 54.760 54.000 0.087 0.000 0.839 85 D CB 1.582 42.420 40.800 0.063 0.000 1.079 85 D HN 0.771 nan 8.370 nan 0.000 0.521 86 G N 2.081 110.904 108.800 0.038 0.000 2.587 86 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.212 86 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.212 86 G C -0.458 174.444 174.900 0.003 0.000 1.327 86 G CA -0.675 44.408 45.100 -0.028 0.000 0.898 86 G HN 0.466 nan 8.290 nan 0.000 0.551 87 T N 0.651 115.137 114.554 -0.114 0.000 2.824 87 T HA 0.618 4.968 4.350 -0.000 0.000 0.280 87 T C -1.120 173.436 174.700 -0.239 0.000 0.995 87 T CA 0.048 62.087 62.100 -0.100 0.000 1.009 87 T CB 1.308 70.094 68.868 -0.137 0.000 0.955 87 T HN 0.503 nan 8.240 nan 0.000 0.452 88 Y N 1.641 121.835 120.300 -0.176 0.000 2.326 88 Y HA 0.442 4.992 4.550 -0.000 0.000 0.331 88 Y C 0.663 176.457 175.900 -0.178 0.000 0.962 88 Y CA -0.976 57.023 58.100 -0.167 0.000 1.167 88 Y CB 1.213 39.601 38.460 -0.119 0.000 1.148 88 Y HN 0.375 nan 8.280 nan 0.000 0.463 89 R N 2.935 123.254 120.500 -0.302 0.000 2.265 89 R HA 0.311 4.651 4.340 -0.000 0.000 0.314 89 R C -0.819 175.402 176.300 -0.132 0.000 1.053 89 R CA -0.987 54.908 56.100 -0.341 0.000 0.931 89 R CB 0.670 30.481 30.300 -0.815 0.000 1.024 89 R HN 0.612 nan 8.270 nan 0.000 0.457 90 L N 5.623 126.860 121.223 0.024 0.000 2.477 90 L HA 0.041 4.381 4.340 -0.000 0.000 0.272 90 L C 0.461 177.302 176.870 -0.049 0.000 1.157 90 L CA 0.964 55.696 54.840 -0.180 0.000 0.889 90 L CB 0.486 42.302 42.059 -0.404 0.000 1.158 90 L HN 0.809 nan 8.230 nan 0.000 0.473 91 I N 2.561 123.164 120.570 0.055 0.000 3.971 91 I HA 0.178 4.348 4.170 -0.000 0.000 0.303 91 I C -0.158 176.078 176.117 0.198 0.000 1.233 91 I CA 0.047 61.460 61.300 0.189 0.000 1.346 91 I CB 0.364 38.499 38.000 0.225 0.000 1.273 91 I HN 0.882 nan 8.210 nan 0.000 0.448 92 Q N -0.184 119.714 119.800 0.164 0.000 2.630 92 Q HA 0.542 4.882 4.340 -0.000 0.000 0.295 92 Q C -1.121 175.000 176.000 0.202 0.000 0.944 92 Q CA -0.688 55.215 55.803 0.167 0.000 0.766 92 Q CB 1.682 30.413 28.738 -0.013 0.000 1.471 92 Q HN -0.031 nan 8.270 nan 0.000 0.416 93 S N 0.194 115.987 115.700 0.156 0.000 2.536 93 S HA 0.741 5.211 4.470 -0.000 0.000 0.271 93 S C -1.777 172.860 174.600 0.061 0.000 1.134 93 S CA -0.496 57.781 58.200 0.128 0.000 0.897 93 S CB 0.876 64.226 63.200 0.250 0.000 1.094 93 S HN 0.836 nan 8.310 nan 0.000 0.473 94 H N 2.023 121.142 119.070 0.082 0.000 2.985 94 H HA 0.702 5.258 4.556 -0.000 0.000 0.360 94 H C -1.802 173.567 175.328 0.069 0.000 1.221 94 H CA -0.983 55.082 56.048 0.028 0.000 1.121 94 H CB 1.149 30.908 29.762 -0.004 0.000 1.854 94 H HN 0.497 nan 8.280 nan 0.000 0.551 95 L N 2.079 123.402 121.223 0.166 0.000 2.333 95 L HA 0.303 4.643 4.340 -0.000 0.000 0.280 95 L C -0.772 176.045 176.870 -0.087 0.000 1.004 95 L CA -0.361 54.474 54.840 -0.007 0.000 0.820 95 L CB 1.005 42.996 42.059 -0.113 0.000 1.247 95 L HN 0.608 nan 8.230 nan 0.000 0.416 96 H N 5.775 124.889 119.070 0.073 0.000 2.552 96 H HA 0.431 4.987 4.556 -0.000 0.000 0.311 96 H C -0.691 174.692 175.328 0.091 0.000 1.071 96 H CA -0.366 55.771 56.048 0.147 0.000 1.307 96 H CB 1.696 31.559 29.762 0.169 0.000 1.416 96 H HN 0.594 nan 8.280 nan 0.000 0.464 97 M N 2.204 121.927 119.600 0.205 0.000 2.535 97 M HA 0.507 4.986 4.480 -0.000 0.000 0.314 97 M C -0.284 176.161 176.300 0.242 0.000 1.153 97 M CA -0.470 54.914 55.300 0.140 0.000 0.924 97 M CB 1.981 34.614 32.600 0.055 0.000 1.710 97 M HN 0.536 nan 8.290 nan 0.000 0.451 98 G N 0.550 109.450 108.800 0.167 0.000 2.488 98 G HA2 0.489 4.449 3.960 -0.000 0.000 0.318 98 G HA3 0.489 4.449 3.960 -0.000 0.000 0.318 98 G C 0.105 175.110 174.900 0.176 0.000 1.188 98 G CA -0.174 45.063 45.100 0.229 0.000 0.944 98 G HN 0.934 nan 8.290 nan 0.000 0.495 99 S N -1.116 114.701 115.700 0.196 0.000 2.524 99 S HA 0.315 4.785 4.470 -0.000 0.000 0.216 99 S C 0.579 175.239 174.600 0.100 0.000 0.987 99 S CA -0.097 58.183 58.200 0.134 0.000 0.909 99 S CB -0.202 63.084 63.200 0.143 0.000 0.781 99 S HN 0.311 nan 8.310 nan 0.000 0.521 100 L N 0.860 122.141 121.223 0.097 0.000 2.371 100 L HA 0.506 4.846 4.340 -0.000 0.000 0.262 100 L C 0.020 176.911 176.870 0.035 0.000 1.006 100 L CA -0.895 53.982 54.840 0.061 0.000 0.818 100 L CB 1.713 43.808 42.059 0.060 0.000 1.354 100 L HN -0.176 nan 8.230 nan 0.000 0.415 101 D N 1.601 122.012 120.400 0.019 0.000 2.149 101 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 101 D C 1.793 178.074 176.300 -0.031 0.000 0.990 101 D CA 1.586 55.588 54.000 0.003 0.000 0.839 101 D CB 0.082 40.884 40.800 0.004 0.000 0.948 101 D HN 0.804 nan 8.370 nan 0.000 0.460 102 G N -0.203 108.572 108.800 -0.042 0.000 3.061 102 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.208 102 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.208 102 G C 0.313 175.134 174.900 -0.132 0.000 1.175 102 G CA 0.072 45.120 45.100 -0.088 0.000 0.812 102 G HN 0.376 nan 8.290 nan 0.000 0.523 103 Q N -3.491 116.231 119.800 -0.130 0.000 2.575 103 Q HA 0.574 4.914 4.340 -0.000 0.000 0.290 103 Q C 0.074 175.893 176.000 -0.302 0.000 0.963 103 Q CA -0.480 55.157 55.803 -0.276 0.000 0.783 103 Q CB 1.353 29.995 28.738 -0.160 0.000 1.467 103 Q HN 0.434 nan 8.270 nan 0.000 0.402 104 G N 0.572 108.934 108.800 -0.729 0.000 3.110 104 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.205 104 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.205 104 G C 0.035 174.690 174.900 -0.410 0.000 1.019 104 G CA 0.068 44.868 45.100 -0.501 0.000 0.826 104 G HN 1.198 nan 8.290 nan 0.000 0.481 105 S N 0.506 116.012 115.700 -0.323 0.000 2.580 105 S HA 0.588 5.057 4.470 -0.000 0.000 0.274 105 S C 0.888 175.437 174.600 -0.085 0.000 1.329 105 S CA 0.596 58.787 58.200 -0.015 0.000 1.036 105 S CB 2.067 65.405 63.200 0.230 0.000 0.919 105 S HN 0.345 nan 8.310 nan 0.000 0.515 106 E N 1.320 121.583 120.200 0.105 0.000 2.057 106 E HA 0.004 4.354 4.350 -0.000 0.000 0.190 106 E C -0.026 176.578 176.600 0.007 0.000 0.969 106 E CA 0.681 57.122 56.400 0.069 0.000 0.812 106 E CB -0.186 29.503 29.700 -0.018 0.000 0.777 106 E HN 0.793 nan 8.360 nan 0.000 0.455 107 H N 0.375 119.554 119.070 0.181 0.000 2.607 107 H HA 0.147 4.703 4.556 -0.000 0.000 0.367 107 H C 0.067 175.514 175.328 0.199 0.000 1.181 107 H CA 0.461 56.618 56.048 0.181 0.000 1.402 107 H CB 1.012 30.936 29.762 0.270 0.000 1.474 107 H HN 0.018 nan 8.280 nan 0.000 0.596 108 T N -1.248 113.406 114.554 0.166 0.000 2.906 108 T HA 0.583 4.933 4.350 -0.000 0.000 0.295 108 T C -1.055 173.608 174.700 -0.062 0.000 1.061 108 T CA -1.028 61.062 62.100 -0.017 0.000 1.000 108 T CB 1.142 69.958 68.868 -0.088 0.000 1.103 108 T HN 0.276 nan 8.240 nan 0.000 0.486 109 V N 2.283 122.118 119.914 -0.132 0.000 2.326 109 V HA 0.398 4.518 4.120 -0.000 0.000 0.281 109 V C -0.536 175.479 176.094 -0.132 0.000 1.015 109 V CA -0.659 61.546 62.300 -0.157 0.000 0.823 109 V CB 0.459 32.247 31.823 -0.058 0.000 1.009 109 V HN 1.108 nan 8.190 nan 0.000 0.436 110 D N 4.328 124.638 120.400 -0.149 0.000 2.723 110 D HA -0.180 4.459 4.640 -0.000 0.000 0.236 110 D C 1.048 177.297 176.300 -0.085 0.000 1.138 110 D CA 1.126 55.072 54.000 -0.089 0.000 0.676 110 D CB -0.637 40.175 40.800 0.021 0.000 1.069 110 D HN 0.920 nan 8.370 nan 0.000 0.430 111 K N -3.279 117.054 120.400 -0.113 0.000 3.587 111 K HA -0.251 4.069 4.320 -0.000 0.000 0.294 111 K C 0.613 177.130 176.600 -0.140 0.000 1.279 111 K CA 1.196 57.419 56.287 -0.106 0.000 1.004 111 K CB -0.882 31.573 32.500 -0.076 0.000 1.276 111 K HN 0.343 nan 8.250 nan 0.000 0.459 112 K N 2.973 123.268 120.400 -0.175 0.000 2.368 112 K HA 0.130 4.450 4.320 -0.000 0.000 0.282 112 K C -0.266 176.125 176.600 -0.349 0.000 1.035 112 K CA 0.484 56.609 56.287 -0.270 0.000 0.973 112 K CB 0.533 32.840 32.500 -0.321 0.000 0.957 112 K HN 0.087 nan 8.250 nan 0.000 0.474 113 K N 3.139 123.316 120.400 -0.372 0.000 2.156 113 K HA 0.291 4.610 4.320 -0.000 0.000 0.250 113 K C -0.678 175.644 176.600 -0.464 0.000 0.955 113 K CA -0.691 55.381 56.287 -0.358 0.000 0.855 113 K CB 1.052 33.342 32.500 -0.351 0.000 1.101 113 K HN 0.361 nan 8.250 nan 0.000 0.434 114 Y N -0.523 119.602 120.300 -0.292 0.000 2.596 114 Y HA 0.284 4.834 4.550 -0.000 0.000 0.326 114 Y C 1.223 177.034 175.900 -0.147 0.000 1.167 114 Y CA -0.504 57.480 58.100 -0.194 0.000 1.246 114 Y CB 1.406 39.777 38.460 -0.148 0.000 1.347 114 Y HN 0.744 nan 8.280 nan 0.000 0.515 115 A N 0.690 123.568 122.820 0.097 0.000 2.067 115 A HA 0.397 4.717 4.320 -0.000 0.000 0.219 115 A C 0.685 178.287 177.584 0.030 0.000 1.158 115 A CA 1.565 53.621 52.037 0.031 0.000 0.661 115 A CB -0.547 18.482 19.000 0.048 0.000 0.801 115 A HN 0.768 nan 8.150 nan 0.000 0.452 116 A N -1.745 121.123 122.820 0.080 0.000 2.540 116 A HA 0.654 4.974 4.320 -0.000 0.000 0.291 116 A C -1.090 176.567 177.584 0.120 0.000 1.083 116 A CA -0.294 51.781 52.037 0.062 0.000 0.650 116 A CB 0.613 19.610 19.000 -0.006 0.000 1.292 116 A HN 0.186 nan 8.150 nan 0.000 0.435 117 E N 0.358 120.611 120.200 0.088 0.000 2.287 117 E HA 0.555 4.905 4.350 -0.000 0.000 0.274 117 E C -1.881 174.669 176.600 -0.083 0.000 0.896 117 E CA -0.397 56.031 56.400 0.046 0.000 0.788 117 E CB 1.456 31.209 29.700 0.089 0.000 1.244 117 E HN 0.613 nan 8.360 nan 0.000 0.408 118 L N 3.731 124.910 121.223 -0.073 0.000 2.334 118 L HA 0.448 4.788 4.340 -0.000 0.000 0.277 118 L C -0.518 176.358 176.870 0.010 0.000 1.075 118 L CA -0.353 54.458 54.840 -0.050 0.000 0.804 118 L CB 1.040 43.120 42.059 0.036 0.000 1.174 118 L HN 0.606 nan 8.230 nan 0.000 0.438 119 H N 3.796 122.858 119.070 -0.013 0.000 2.658 119 H HA 0.425 4.981 4.556 -0.000 0.000 0.337 119 H C -1.136 174.122 175.328 -0.117 0.000 1.009 119 H CA -0.820 55.201 56.048 -0.044 0.000 1.231 119 H CB 1.675 31.380 29.762 -0.095 0.000 1.508 119 H HN 0.322 nan 8.280 nan 0.000 0.517 120 L N 4.492 125.791 121.223 0.128 0.000 2.276 120 L HA 0.291 4.631 4.340 -0.000 0.000 0.286 120 L C -0.509 176.294 176.870 -0.112 0.000 1.024 120 L CA -0.705 54.148 54.840 0.021 0.000 0.826 120 L CB 1.301 43.423 42.059 0.105 0.000 1.211 120 L HN 0.361 nan 8.230 nan 0.000 0.422 121 V N 2.836 122.672 119.914 -0.130 0.000 2.432 121 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 121 V C -0.429 175.553 176.094 -0.186 0.000 1.043 121 V CA -0.549 61.720 62.300 -0.052 0.000 0.925 121 V CB 0.739 32.654 31.823 0.153 0.000 0.985 121 V HN 0.633 nan 8.190 nan 0.000 0.466 122 H N 3.417 122.596 119.070 0.182 0.000 2.690 122 H HA 0.633 5.189 4.556 -0.000 0.000 0.368 122 H C -0.719 174.861 175.328 0.420 0.000 1.150 122 H CA -0.710 55.468 56.048 0.217 0.000 1.174 122 H CB 1.520 31.362 29.762 0.132 0.000 1.684 122 H HN 0.784 nan 8.280 nan 0.000 0.538 123 W N 1.110 122.655 121.300 0.408 0.000 2.689 123 W HA 0.428 5.088 4.660 -0.000 0.000 0.340 123 W C -0.653 175.883 176.519 0.029 0.000 1.060 123 W CA -0.936 56.590 57.345 0.302 0.000 1.218 123 W CB 0.930 30.576 29.460 0.309 0.000 1.410 123 W HN 0.454 nan 8.180 nan 0.000 0.528 124 N N 3.248 121.945 118.700 -0.006 0.000 2.429 124 N HA -0.024 4.716 4.740 -0.000 0.000 0.271 124 N C 0.644 176.077 175.510 -0.128 0.000 1.272 124 N CA 0.629 53.305 53.050 -0.623 0.000 0.921 124 N CB 0.778 38.941 38.487 -0.540 0.000 1.128 124 N HN 0.534 nan 8.380 nan 0.000 0.481 128 Y N 0.589 120.951 120.300 0.103 0.000 2.481 128 Y HA 0.355 4.905 4.550 -0.000 0.000 0.247 128 Y C 1.596 177.546 175.900 0.082 0.000 1.151 128 Y CA 0.348 58.491 58.100 0.071 0.000 1.238 128 Y CB 1.265 39.743 38.460 0.030 0.000 1.179 128 Y HN 0.333 nan 8.280 nan 0.000 0.524 129 G N 0.309 109.305 108.800 0.327 0.000 2.300 129 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.267 129 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.267 129 G C 0.025 174.955 174.900 0.050 0.000 0.980 129 G CA 1.194 46.455 45.100 0.267 0.000 0.635 129 G HN 0.381 nan 8.290 nan 0.000 0.552 130 D N -2.603 117.627 120.400 -0.284 0.000 2.736 130 D HA 0.480 5.120 4.640 -0.000 0.000 0.223 130 D C 0.485 176.180 176.300 -1.009 0.000 1.231 130 D CA -0.599 52.995 54.000 -0.676 0.000 0.818 130 D CB 0.762 41.392 40.800 -0.282 0.000 1.587 130 D HN -0.046 nan 8.370 nan 0.000 0.463 131 F N 2.058 121.205 119.950 -1.338 0.000 2.186 131 F HA 0.122 4.649 4.527 0.000 0.000 0.299 131 F C 1.839 177.381 175.800 -0.430 0.000 1.090 131 F CA 2.190 59.585 58.000 -1.009 0.000 1.307 131 F CB -0.064 38.474 39.000 -0.769 0.000 1.019 131 F HN 0.462 nan 8.300 nan 0.000 0.489 132 G N 0.224 108.821 108.800 -0.339 0.000 2.422 132 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 132 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 132 G C 1.658 176.354 174.900 -0.340 0.000 1.146 132 G CA 0.868 45.796 45.100 -0.287 0.000 0.769 132 G HN 0.372 nan 8.290 nan 0.000 0.547 133 K N 0.420 120.629 120.400 -0.319 0.000 2.243 133 K HA 0.309 4.629 4.320 -0.000 0.000 0.201 133 K C 2.829 179.173 176.600 -0.427 0.000 1.051 133 K CA 0.656 56.768 56.287 -0.292 0.000 0.970 133 K CB -0.031 32.362 32.500 -0.179 0.000 0.755 133 K HN 0.232 nan 8.250 nan 0.000 0.465 134 A N 1.386 123.967 122.820 -0.399 0.000 1.898 134 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 134 A C 2.332 179.685 177.584 -0.386 0.000 1.181 134 A CA 1.689 53.526 52.037 -0.333 0.000 0.620 134 A CB -0.905 18.108 19.000 0.020 0.000 0.819 134 A HN 0.173 nan 8.150 nan 0.000 0.442 135 V N -2.104 117.512 119.914 -0.496 0.000 2.867 135 V HA -0.242 3.878 4.120 -0.000 0.000 0.260 135 V C 1.596 177.528 176.094 -0.271 0.000 1.099 135 V CA 2.088 64.153 62.300 -0.393 0.000 1.122 135 V CB -1.301 30.228 31.823 -0.489 0.000 0.708 135 V HN 0.651 nan 8.190 nan 0.000 0.490 136 Q N 0.169 119.788 119.800 -0.301 0.000 2.365 136 Q HA 0.229 4.569 4.340 -0.000 0.000 0.203 136 Q C 0.141 175.998 176.000 -0.239 0.000 0.929 136 Q CA 0.203 55.867 55.803 -0.231 0.000 0.948 136 Q CB 0.163 28.770 28.738 -0.219 0.000 1.043 136 Q HN 0.649 nan 8.270 nan 0.000 0.505 137 Q N -0.022 119.604 119.800 -0.289 0.000 2.377 137 Q HA 0.226 4.566 4.340 -0.000 0.000 0.271 137 Q C -1.981 173.974 176.000 -0.076 0.000 1.077 137 Q CA -2.295 53.368 55.803 -0.233 0.000 0.820 137 Q CB 1.422 29.860 28.738 -0.501 0.000 1.347 137 Q HN -0.125 nan 8.270 nan 0.000 0.444 138 P HA -0.172 nan 4.420 nan 0.000 0.216 138 P C 0.350 177.696 177.300 0.075 0.000 1.150 138 P CA 1.595 64.715 63.100 0.034 0.000 0.843 138 P CB 0.280 32.007 31.700 0.045 0.000 0.787 139 D N -1.637 118.849 120.400 0.144 0.000 2.559 139 D HA 0.132 4.772 4.640 -0.000 0.000 0.234 139 D C 1.560 178.083 176.300 0.372 0.000 1.226 139 D CA -0.322 53.815 54.000 0.229 0.000 0.830 139 D CB -1.004 39.934 40.800 0.229 0.000 1.028 139 D HN 0.061 nan 8.370 nan 0.000 0.492 140 G N 0.004 108.970 108.800 0.278 0.000 2.511 140 G HA2 0.148 4.108 3.960 -0.000 0.000 0.217 140 G HA3 0.148 4.108 3.960 -0.000 0.000 0.217 140 G C 0.301 175.424 174.900 0.372 0.000 1.133 140 G CA 0.342 45.636 45.100 0.323 0.000 0.792 140 G HN 0.226 nan 8.290 nan 0.000 0.539 141 L N -0.069 121.338 121.223 0.306 0.000 2.354 141 L HA 0.803 5.143 4.340 -0.000 0.000 0.264 141 L C -0.410 176.501 176.870 0.069 0.000 1.008 141 L CA -1.145 53.861 54.840 0.277 0.000 0.819 141 L CB 2.222 44.339 42.059 0.097 0.000 1.339 141 L HN 0.015 nan 8.230 nan 0.000 0.420 142 A N 2.611 125.423 122.820 -0.014 0.000 2.357 142 A HA 0.783 5.103 4.320 -0.000 0.000 0.295 142 A C -1.500 175.979 177.584 -0.174 0.000 1.121 142 A CA -0.483 51.337 52.037 -0.362 0.000 0.742 142 A CB 1.245 19.761 19.000 -0.807 0.000 1.181 142 A HN 0.347 nan 8.150 nan 0.000 0.454 143 V N 3.253 122.898 119.914 -0.449 0.000 2.448 143 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 143 V C -0.558 175.373 176.094 -0.272 0.000 1.025 143 V CA -0.581 61.462 62.300 -0.428 0.000 0.859 143 V CB 1.513 32.705 31.823 -1.052 0.000 0.988 143 V HN 0.815 nan 8.190 nan 0.000 0.431 144 L N 4.685 125.920 121.223 0.020 0.000 2.264 144 L HA 0.802 5.142 4.340 -0.000 0.000 0.289 144 L C 0.563 177.559 176.870 0.210 0.000 1.044 144 L CA 0.428 55.320 54.840 0.086 0.000 0.807 144 L CB 0.978 43.125 42.059 0.147 0.000 1.192 144 L HN 0.736 nan 8.230 nan 0.000 0.425 145 G N 6.115 115.059 108.800 0.239 0.000 2.379 145 G HA2 0.650 4.610 3.960 -0.000 0.000 0.327 145 G HA3 0.650 4.610 3.960 -0.000 0.000 0.327 145 G C -1.008 173.870 174.900 -0.036 0.000 1.145 145 G CA -0.406 44.871 45.100 0.295 0.000 0.905 145 G HN 0.574 nan 8.290 nan 0.000 0.466 146 I N 1.718 122.247 120.570 -0.069 0.000 2.478 146 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 146 I C -0.859 175.144 176.117 -0.190 0.000 1.042 146 I CA -0.646 60.559 61.300 -0.160 0.000 1.067 146 I CB 1.961 39.952 38.000 -0.015 0.000 1.233 146 I HN 0.234 nan 8.210 nan 0.000 0.431 147 F N 6.176 126.048 119.950 -0.130 0.000 2.429 147 F HA 0.391 4.918 4.527 -0.000 0.000 0.348 147 F C -0.018 175.650 175.800 -0.221 0.000 1.109 147 F CA -0.326 57.483 58.000 -0.319 0.000 1.232 147 F CB 0.539 38.956 39.000 -0.972 0.000 1.157 147 F HN 0.154 nan 8.300 nan 0.000 0.564 148 L N 3.785 125.068 121.223 0.101 0.000 2.346 148 L HA 0.511 4.851 4.340 -0.000 0.000 0.276 148 L C -0.335 176.639 176.870 0.173 0.000 1.006 148 L CA -0.695 54.200 54.840 0.092 0.000 0.817 148 L CB 1.867 43.953 42.059 0.044 0.000 1.272 148 L HN 0.607 nan 8.230 nan 0.000 0.421 149 K N 1.879 122.376 120.400 0.162 0.000 2.443 149 K HA 0.824 5.144 4.320 -0.000 0.000 0.251 149 K C -0.814 175.844 176.600 0.098 0.000 0.972 149 K CA -0.918 55.473 56.287 0.173 0.000 0.833 149 K CB 2.389 35.023 32.500 0.222 0.000 1.317 149 K HN 0.311 nan 8.250 nan 0.000 0.441 150 V N -1.078 118.879 119.914 0.072 0.000 2.785 150 V HA 0.820 4.940 4.120 -0.000 0.000 0.300 150 V C 0.220 176.343 176.094 0.047 0.000 1.062 150 V CA 1.089 63.422 62.300 0.054 0.000 1.029 150 V CB 0.463 32.312 31.823 0.043 0.000 1.024 150 V HN 1.183 nan 8.190 nan 0.000 0.477 151 G N 2.868 111.694 108.800 0.043 0.000 2.579 151 G HA2 0.166 4.126 3.960 -0.000 0.000 0.080 151 G HA3 0.166 4.126 3.960 -0.000 0.000 0.080 151 G C -0.230 174.691 174.900 0.034 0.000 1.040 151 G CA -0.039 45.083 45.100 0.036 0.000 1.118 151 G HN 1.021 nan 8.290 nan 0.000 0.485 152 S N 0.902 116.621 115.700 0.032 0.000 2.568 152 S HA 0.529 4.999 4.470 -0.000 0.000 0.282 152 S C 0.879 175.500 174.600 0.035 0.000 1.338 152 S CA 0.342 58.560 58.200 0.030 0.000 1.045 152 S CB 0.841 64.057 63.200 0.026 0.000 0.873 152 S HN 1.442 nan 8.310 nan 0.000 0.516 153 A N 2.628 125.468 122.820 0.034 0.000 2.445 153 A HA 0.324 4.644 4.320 -0.000 0.000 0.242 153 A C 0.208 177.817 177.584 0.041 0.000 1.075 153 A CA -0.080 51.981 52.037 0.040 0.000 0.777 153 A CB 0.062 19.083 19.000 0.035 0.000 1.013 153 A HN 0.596 nan 8.150 nan 0.000 0.493 154 K N 3.165 123.595 120.400 0.051 0.000 2.266 154 K HA 0.417 4.737 4.320 -0.000 0.000 0.274 154 K C -2.174 174.456 176.600 0.050 0.000 1.090 154 K CA -2.256 54.061 56.287 0.049 0.000 0.925 154 K CB 0.904 33.439 32.500 0.058 0.000 1.225 154 K HN 0.291 nan 8.250 nan 0.000 0.458 155 P HA -0.199 nan 4.420 nan 0.000 0.218 155 P C 0.923 178.249 177.300 0.043 0.000 1.154 155 P CA 1.488 64.610 63.100 0.037 0.000 0.872 155 P CB 0.215 31.931 31.700 0.026 0.000 0.790 156 G N -1.435 107.384 108.800 0.031 0.000 2.498 156 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 156 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 156 G C 1.272 176.203 174.900 0.052 0.000 1.119 156 G CA 0.295 45.402 45.100 0.011 0.000 0.766 156 G HN 0.189 nan 8.290 nan 0.000 0.552 157 L N -0.559 120.720 121.223 0.094 0.000 2.463 157 L HA 0.270 4.610 4.340 -0.000 0.000 0.219 157 L C 2.557 179.503 176.870 0.126 0.000 1.088 157 L CA 0.653 55.587 54.840 0.157 0.000 0.849 157 L CB -0.162 42.008 42.059 0.184 0.000 1.012 157 L HN 0.090 nan 8.230 nan 0.000 0.468 158 Q N 0.639 120.495 119.800 0.093 0.000 2.112 158 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 158 Q C 2.024 178.080 176.000 0.094 0.000 0.987 158 Q CA 1.968 57.811 55.803 0.068 0.000 0.858 158 Q CB -0.036 28.736 28.738 0.056 0.000 0.905 158 Q HN 0.506 nan 8.270 nan 0.000 0.420 159 K N -0.627 119.873 120.400 0.168 0.000 2.009 159 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 159 K C 2.052 178.867 176.600 0.357 0.000 1.049 159 K CA 1.731 58.188 56.287 0.284 0.000 0.929 159 K CB -1.139 31.602 32.500 0.401 0.000 0.714 159 K HN 0.237 nan 8.250 nan 0.000 0.440 160 V N -0.182 119.880 119.914 0.246 0.000 2.358 160 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 160 V C 1.989 178.001 176.094 -0.136 0.000 1.047 160 V CA 1.397 63.651 62.300 -0.076 0.000 1.035 160 V CB -0.407 31.316 31.823 -0.167 0.000 0.658 160 V HN 0.166 nan 8.190 nan 0.000 0.452 161 V N 1.353 121.163 119.914 -0.174 0.000 2.453 161 V HA -0.238 3.882 4.120 -0.000 0.000 0.252 161 V C 2.456 178.438 176.094 -0.187 0.000 1.068 161 V CA 2.616 64.719 62.300 -0.327 0.000 1.070 161 V CB -0.899 30.787 31.823 -0.229 0.000 0.664 161 V HN 0.655 nan 8.190 nan 0.000 0.461 162 D N -0.116 120.250 120.400 -0.056 0.000 2.312 162 D HA -0.057 4.583 4.640 -0.000 0.000 0.211 162 D C 1.631 177.928 176.300 -0.005 0.000 0.964 162 D CA 1.528 55.516 54.000 -0.019 0.000 0.877 162 D CB 0.220 41.038 40.800 0.030 0.000 0.924 162 D HN 0.588 nan 8.370 nan 0.000 0.515 163 V N -1.770 118.152 119.914 0.013 0.000 3.319 163 V HA 0.142 4.262 4.120 -0.000 0.000 0.317 163 V C 1.697 177.780 176.094 -0.019 0.000 1.411 163 V CA -0.156 62.165 62.300 0.036 0.000 1.112 163 V CB 0.076 31.989 31.823 0.149 0.000 1.031 163 V HN -0.131 nan 8.190 nan 0.000 0.448 164 L N 1.325 122.486 121.223 -0.103 0.000 2.127 164 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 164 L C 2.172 178.999 176.870 -0.071 0.000 1.089 164 L CA 1.834 56.594 54.840 -0.133 0.000 0.757 164 L CB -0.987 40.900 42.059 -0.286 0.000 0.899 164 L HN 0.370 nan 8.230 nan 0.000 0.434 165 D N -1.321 119.043 120.400 -0.059 0.000 2.263 165 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 165 D C 2.263 178.551 176.300 -0.020 0.000 0.971 165 D CA 1.316 55.293 54.000 -0.038 0.000 0.867 165 D CB -0.012 40.769 40.800 -0.031 0.000 0.929 165 D HN 0.468 nan 8.370 nan 0.000 0.492 166 S N 0.306 116.001 115.700 -0.009 0.000 2.515 166 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 166 S C 1.494 176.093 174.600 -0.003 0.000 0.987 166 S CA 0.091 58.292 58.200 0.002 0.000 0.936 166 S CB -0.509 62.704 63.200 0.021 0.000 0.766 166 S HN 0.479 nan 8.310 nan 0.000 0.528 167 I N -3.407 117.160 120.570 -0.005 0.000 3.241 167 I HA 0.491 4.661 4.170 -0.000 0.000 0.333 167 I C 1.165 177.277 176.117 -0.007 0.000 1.534 167 I CA -0.742 60.554 61.300 -0.007 0.000 0.979 167 I CB 0.423 38.422 38.000 -0.000 0.000 1.497 167 I HN -0.106 nan 8.210 nan 0.000 0.530 168 K N 1.996 122.386 120.400 -0.016 0.000 2.032 168 K HA -0.075 4.245 4.320 -0.000 0.000 0.209 168 K C 0.866 177.453 176.600 -0.022 0.000 1.048 168 K CA 2.130 58.404 56.287 -0.022 0.000 0.927 168 K CB 0.026 32.512 32.500 -0.024 0.000 0.712 168 K HN 0.695 nan 8.250 nan 0.000 0.441 169 T N -1.036 113.505 114.554 -0.022 0.000 2.952 169 T HA 0.226 4.576 4.350 -0.000 0.000 0.286 169 T C -0.169 174.511 174.700 -0.034 0.000 1.024 169 T CA -1.026 61.060 62.100 -0.024 0.000 1.029 169 T CB 2.151 71.007 68.868 -0.021 0.000 1.094 169 T HN 0.013 nan 8.240 nan 0.000 0.515 170 K N 0.112 120.486 120.400 -0.043 0.000 2.484 170 K HA 0.269 4.589 4.320 -0.000 0.000 0.280 170 K C 1.263 177.816 176.600 -0.078 0.000 1.013 170 K CA 1.120 57.363 56.287 -0.074 0.000 1.029 170 K CB -0.417 32.018 32.500 -0.109 0.000 0.902 170 K HN 1.192 nan 8.250 nan 0.000 0.481 171 G N 2.948 111.698 108.800 -0.083 0.000 2.194 171 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.236 171 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.236 171 G C -0.259 174.606 174.900 -0.058 0.000 0.987 171 G CA -0.074 44.982 45.100 -0.074 0.000 0.635 171 G HN 0.569 nan 8.290 nan 0.000 0.520 172 K N 1.170 121.539 120.400 -0.052 0.000 2.144 172 K HA 0.707 5.027 4.320 -0.000 0.000 0.270 172 K C 0.396 176.966 176.600 -0.049 0.000 1.005 172 K CA 0.447 56.709 56.287 -0.042 0.000 0.932 172 K CB 1.584 34.066 32.500 -0.031 0.000 1.021 172 K HN 0.893 nan 8.250 nan 0.000 0.462 173 S N -0.823 114.851 115.700 -0.043 0.000 2.570 173 S HA 0.829 5.299 4.470 -0.000 0.000 0.270 173 S C -1.440 173.145 174.600 -0.025 0.000 1.149 173 S CA -1.015 57.154 58.200 -0.051 0.000 0.837 173 S CB 2.028 65.189 63.200 -0.064 0.000 1.124 173 S HN 0.609 nan 8.310 nan 0.000 0.465 174 A N 1.324 124.136 122.820 -0.014 0.000 2.455 174 A HA 0.698 5.018 4.320 -0.000 0.000 0.300 174 A C -1.196 176.424 177.584 0.060 0.000 1.040 174 A CA -0.777 51.278 52.037 0.030 0.000 0.697 174 A CB 0.928 19.965 19.000 0.062 0.000 1.265 174 A HN 0.783 nan 8.150 nan 0.000 0.407 175 D N 0.338 120.773 120.400 0.059 0.000 2.449 175 D HA 0.357 4.997 4.640 -0.000 0.000 0.236 175 D C -1.025 175.377 176.300 0.170 0.000 1.149 175 D CA 1.499 55.541 54.000 0.069 0.000 0.878 175 D CB 0.516 41.333 40.800 0.029 0.000 1.198 175 D HN 0.382 nan 8.370 nan 0.000 0.446 176 F N 0.492 120.428 119.950 -0.024 0.000 3.588 176 F HA 0.030 4.557 4.527 0.000 0.000 0.396 176 F C 0.755 176.569 175.800 0.023 0.000 1.213 176 F CA -0.363 57.642 58.000 0.009 0.000 1.387 176 F CB 0.619 39.623 39.000 0.006 0.000 2.059 176 F HN 0.228 nan 8.300 nan 0.000 0.754 177 T N -1.159 113.380 114.554 -0.025 0.000 3.107 177 T HA 0.075 4.424 4.350 -0.000 0.000 0.249 177 T C 0.705 175.441 174.700 0.059 0.000 1.096 177 T CA 0.724 62.848 62.100 0.040 0.000 1.012 177 T CB -0.556 68.312 68.868 0.001 0.000 0.977 177 T HN 0.649 nan 8.240 nan 0.000 0.527 178 N N -0.083 118.595 118.700 -0.036 0.000 2.328 178 N HA 0.239 4.979 4.740 -0.000 0.000 0.247 178 N C -0.530 175.162 175.510 0.304 0.000 1.165 178 N CA -0.861 52.215 53.050 0.043 0.000 0.873 178 N CB -0.118 38.303 38.487 -0.111 0.000 1.125 178 N HN 0.299 nan 8.380 nan 0.000 0.513 179 F N 2.011 122.210 119.950 0.415 0.000 2.404 179 F HA 0.252 4.778 4.527 -0.000 0.000 0.359 179 F C -0.196 175.810 175.800 0.343 0.000 1.134 179 F CA -0.951 57.327 58.000 0.463 0.000 1.160 179 F CB 0.472 39.694 39.000 0.372 0.000 1.186 179 F HN 0.017 nan 8.300 nan 0.000 0.526 180 D N 9.073 129.354 120.400 -0.199 0.000 2.380 180 D HA 0.229 4.869 4.640 -0.000 0.000 0.230 180 D C -1.610 174.480 176.300 -0.350 0.000 1.154 180 D CA -2.435 51.472 54.000 -0.155 0.000 0.859 180 D CB 1.546 42.303 40.800 -0.072 0.000 1.045 180 D HN 0.290 nan 8.370 nan 0.000 0.495 181 P HA -0.082 nan 4.420 nan 0.000 0.228 181 P C 1.108 178.431 177.300 0.039 0.000 1.151 181 P CA 0.490 63.496 63.100 -0.157 0.000 0.770 181 P CB 0.499 31.921 31.700 -0.463 0.000 0.786 182 R N -0.147 120.400 120.500 0.079 0.000 2.115 182 R HA 0.001 4.341 4.340 -0.000 0.000 0.230 182 R C 2.456 178.781 176.300 0.042 0.000 1.111 182 R CA 1.361 57.541 56.100 0.134 0.000 0.976 182 R CB -0.974 29.384 30.300 0.097 0.000 0.870 182 R HN 0.221 nan 8.270 nan 0.000 0.445 183 G N 0.057 108.840 108.800 -0.030 0.000 2.776 183 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.209 183 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.209 183 G C 1.103 175.990 174.900 -0.022 0.000 1.145 183 G CA 0.114 45.191 45.100 -0.038 0.000 0.791 183 G HN 0.163 nan 8.290 nan 0.000 0.530 184 L N -0.368 120.857 121.223 0.003 0.000 2.638 184 L HA 0.367 4.707 4.340 -0.000 0.000 0.232 184 L C 0.729 177.633 176.870 0.057 0.000 1.099 184 L CA -0.206 54.661 54.840 0.045 0.000 0.883 184 L CB 0.100 42.217 42.059 0.096 0.000 1.136 184 L HN 0.050 nan 8.230 nan 0.000 0.492 185 L N 2.067 123.325 121.223 0.058 0.000 2.426 185 L HA 0.211 4.551 4.340 -0.000 0.000 0.271 185 L C -1.770 175.112 176.870 0.019 0.000 1.169 185 L CA -1.630 53.235 54.840 0.041 0.000 0.836 185 L CB 0.056 42.134 42.059 0.031 0.000 1.112 185 L HN -0.125 nan 8.230 nan 0.000 0.465 186 P HA 0.135 nan 4.420 nan 0.000 0.289 186 P C 0.016 177.311 177.300 -0.009 0.000 1.299 186 P CA -0.429 62.672 63.100 0.002 0.000 0.766 186 P CB 0.884 32.583 31.700 -0.002 0.000 1.226 187 E N -0.714 119.478 120.200 -0.013 0.000 2.047 187 E HA -0.055 4.294 4.350 -0.000 0.000 0.191 187 E C 0.911 177.492 176.600 -0.032 0.000 0.987 187 E CA 1.016 57.404 56.400 -0.020 0.000 0.799 187 E CB -0.204 29.484 29.700 -0.020 0.000 0.752 187 E HN 0.342 nan 8.360 nan 0.000 0.449 188 S N -0.105 115.569 115.700 -0.044 0.000 2.585 188 S HA 0.239 4.709 4.470 -0.000 0.000 0.277 188 S C 0.353 174.922 174.600 -0.051 0.000 1.241 188 S CA -0.558 57.605 58.200 -0.062 0.000 1.041 188 S CB 0.735 63.872 63.200 -0.105 0.000 0.987 188 S HN 0.150 nan 8.310 nan 0.000 0.512 189 L N 2.625 123.828 121.223 -0.033 0.000 2.965 189 L HA 0.324 4.664 4.340 -0.000 0.000 0.254 189 L C -0.277 176.647 176.870 0.091 0.000 1.220 189 L CA -0.321 54.529 54.840 0.017 0.000 1.023 189 L CB 0.060 42.128 42.059 0.016 0.000 1.355 189 L HN 0.557 nan 8.230 nan 0.000 0.545 190 D N 1.241 121.610 120.400 -0.052 0.000 2.455 190 D HA 0.201 4.841 4.640 -0.000 0.000 0.241 190 D C -0.401 175.854 176.300 -0.076 0.000 1.138 190 D CA 0.810 54.724 54.000 -0.143 0.000 0.877 190 D CB 0.640 41.098 40.800 -0.571 0.000 1.187 190 D HN 0.144 nan 8.370 nan 0.000 0.451 191 Y N -1.126 119.149 120.300 -0.041 0.000 2.744 191 Y HA 0.653 5.203 4.550 -0.000 0.000 0.330 191 Y C -1.591 174.228 175.900 -0.136 0.000 1.263 191 Y CA -1.429 56.601 58.100 -0.116 0.000 1.065 191 Y CB 1.121 39.569 38.460 -0.019 0.000 1.306 191 Y HN 0.228 nan 8.280 nan 0.000 0.459 192 W N 1.024 122.571 121.300 0.413 0.000 2.761 192 W HA 0.648 5.308 4.660 -0.000 0.000 0.340 192 W C -1.363 175.406 176.519 0.417 0.000 1.072 192 W CA -0.763 56.747 57.345 0.276 0.000 1.215 192 W CB 2.592 32.188 29.460 0.227 0.000 1.420 192 W HN 0.671 nan 8.180 nan 0.000 0.519 193 T N 1.672 116.566 114.554 0.566 0.000 2.916 193 T HA 0.750 5.100 4.350 -0.000 0.000 0.292 193 T C -1.351 173.624 174.700 0.460 0.000 1.055 193 T CA -0.618 61.748 62.100 0.444 0.000 1.009 193 T CB 2.573 71.639 68.868 0.330 0.000 1.118 193 T HN 0.332 nan 8.240 nan 0.000 0.497 194 Y N -1.179 119.256 120.300 0.226 0.000 2.598 194 Y HA 0.547 5.097 4.550 -0.000 0.000 0.333 194 Y C -3.477 172.556 175.900 0.222 0.000 1.196 194 Y CA -2.304 55.907 58.100 0.186 0.000 1.145 194 Y CB 0.398 38.954 38.460 0.160 0.000 1.349 194 Y HN 0.433 nan 8.280 nan 0.000 0.469 195 P HA 0.483 nan 4.420 nan 0.000 0.282 195 P C -0.319 177.078 177.300 0.162 0.000 1.274 195 P CA 0.587 63.739 63.100 0.087 0.000 0.770 195 P CB 1.696 33.469 31.700 0.121 0.000 0.867 196 G N 1.889 110.769 108.800 0.132 0.000 3.137 196 G HA2 0.689 4.649 3.960 -0.000 0.000 0.196 196 G HA3 0.689 4.649 3.960 -0.000 0.000 0.196 196 G C -0.782 174.296 174.900 0.296 0.000 1.135 196 G CA -0.300 44.992 45.100 0.320 0.000 0.803 196 G HN 0.638 nan 8.290 nan 0.000 0.619 197 S N -1.761 114.196 115.700 0.428 0.000 2.819 197 S HA 0.695 5.165 4.470 -0.000 0.000 0.299 197 S C -0.794 174.036 174.600 0.384 0.000 1.192 197 S CA -0.757 57.614 58.200 0.286 0.000 0.847 197 S CB 0.722 64.030 63.200 0.179 0.000 1.224 197 S HN 0.563 nan 8.310 nan 0.000 0.537 198 L N 1.481 122.825 121.223 0.202 0.000 2.417 198 L HA 0.369 4.709 4.340 -0.000 0.000 0.268 198 L C 1.622 178.622 176.870 0.217 0.000 1.158 198 L CA 0.066 55.028 54.840 0.203 0.000 0.819 198 L CB 1.108 43.194 42.059 0.045 0.000 1.112 198 L HN 1.089 nan 8.230 nan 0.000 0.458 199 T N -3.110 111.623 114.554 0.299 0.000 3.163 199 T HA 0.105 4.455 4.350 -0.000 0.000 0.252 199 T C 0.376 175.212 174.700 0.226 0.000 1.056 199 T CA 0.081 62.347 62.100 0.276 0.000 0.947 199 T CB -0.355 68.695 68.868 0.305 0.000 1.016 199 T HN 0.729 nan 8.240 nan 0.000 0.554 200 T N -1.167 113.334 114.554 -0.089 0.000 2.900 200 T HA 0.627 4.977 4.350 -0.000 0.000 0.303 200 T C -3.448 170.602 174.700 -1.082 0.000 1.142 200 T CA -2.210 59.459 62.100 -0.718 0.000 1.007 200 T CB 1.695 70.253 68.868 -0.516 0.000 1.156 200 T HN -0.235 nan 8.240 nan 0.000 0.490 201 P HA 0.099 nan 4.420 nan 0.000 0.264 201 P C -1.643 174.944 177.300 -1.187 0.000 1.179 201 P CA -0.912 61.043 63.100 -1.908 0.000 0.763 201 P CB 0.023 30.103 31.700 -2.700 0.000 0.806 202 P HA 0.021 nan 4.420 nan 0.000 0.247 202 P C 0.305 177.273 177.300 -0.554 0.000 1.225 202 P CA 0.332 62.879 63.100 -0.922 0.000 0.768 202 P CB -0.147 31.395 31.700 -0.263 0.000 1.020 203 L N -2.822 118.114 121.223 -0.478 0.000 3.976 203 L HA -0.210 4.130 4.340 -0.000 0.000 0.418 203 L C 0.366 177.194 176.870 -0.071 0.000 1.177 203 L CA 0.041 54.755 54.840 -0.210 0.000 0.968 203 L CB -2.310 39.653 42.059 -0.160 0.000 1.933 203 L HN 0.087 nan 8.230 nan 0.000 0.976 204 L N 0.973 122.149 121.223 -0.077 0.000 2.540 204 L HA -0.014 4.326 4.340 -0.000 0.000 0.276 204 L C 1.251 178.128 176.870 0.011 0.000 1.212 204 L CA 0.475 55.297 54.840 -0.031 0.000 0.893 204 L CB 0.142 42.165 42.059 -0.060 0.000 1.138 204 L HN 0.179 nan 8.230 nan 0.000 0.491 205 E N 2.971 123.187 120.200 0.027 0.000 1.979 205 E HA 0.074 4.423 4.350 -0.000 0.000 0.285 205 E C 0.277 176.895 176.600 0.030 0.000 1.188 205 E CA -0.241 56.192 56.400 0.056 0.000 1.214 205 E CB 0.049 29.789 29.700 0.066 0.000 1.210 205 E HN 0.727 nan 8.360 nan 0.000 0.477 206 C N -1.214 118.093 119.300 0.011 0.000 3.255 206 C HA 0.396 4.856 4.460 -0.000 0.000 0.282 206 C C 0.486 175.467 174.990 -0.015 0.000 1.441 206 C CA -0.659 58.352 59.018 -0.011 0.000 1.785 206 C CB -1.037 26.669 27.740 -0.056 0.000 2.583 206 C HN 0.166 nan 8.230 nan 0.000 0.615 207 V N 1.710 121.598 119.914 -0.042 0.000 2.513 207 V HA 0.489 4.609 4.120 -0.000 0.000 0.299 207 V C 0.093 176.056 176.094 -0.219 0.000 1.035 207 V CA 0.273 62.459 62.300 -0.190 0.000 0.889 207 V CB 1.741 33.318 31.823 -0.410 0.000 0.988 207 V HN 0.410 nan 8.190 nan 0.000 0.440 208 T N 4.193 118.571 114.554 -0.293 0.000 2.753 208 T HA 0.330 4.680 4.350 -0.000 0.000 0.297 208 T C -0.636 173.833 174.700 -0.385 0.000 0.981 208 T CA -0.037 61.910 62.100 -0.254 0.000 0.956 208 T CB 0.141 68.860 68.868 -0.249 0.000 0.936 208 T HN 0.571 nan 8.240 nan 0.000 0.463 209 W N 3.695 124.773 121.300 -0.370 0.000 2.316 209 W HA 0.574 5.234 4.660 -0.000 0.000 0.311 209 W C -0.030 176.374 176.519 -0.192 0.000 1.217 209 W CA -0.720 56.417 57.345 -0.347 0.000 1.199 209 W CB 0.592 29.670 29.460 -0.636 0.000 1.202 209 W HN 0.454 nan 8.180 nan 0.000 0.528 210 I N 4.730 125.356 120.570 0.092 0.000 2.466 210 I HA 0.181 4.351 4.170 -0.000 0.000 0.279 210 I C -0.791 175.402 176.117 0.127 0.000 1.033 210 I CA -0.769 60.542 61.300 0.019 0.000 1.123 210 I CB 0.824 38.643 38.000 -0.302 0.000 1.237 210 I HN -0.069 nan 8.210 nan 0.000 0.460 211 V N 6.970 127.029 119.914 0.243 0.000 2.350 211 V HA 0.345 4.465 4.120 -0.000 0.000 0.276 211 V C 0.380 176.601 176.094 0.211 0.000 1.028 211 V CA -0.611 61.775 62.300 0.143 0.000 0.860 211 V CB 1.530 33.402 31.823 0.082 0.000 0.990 211 V HN 0.486 nan 8.190 nan 0.000 0.453 212 L N 4.672 125.920 121.223 0.041 0.000 2.410 212 L HA 0.232 4.572 4.340 -0.000 0.000 0.273 212 L C 1.688 178.604 176.870 0.076 0.000 1.152 212 L CA 0.037 54.901 54.840 0.041 0.000 0.855 212 L CB 0.566 42.617 42.059 -0.015 0.000 1.129 212 L HN 0.728 nan 8.230 nan 0.000 0.463 213 K N 2.891 123.251 120.400 -0.067 0.000 2.057 213 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 213 K C 0.750 177.415 176.600 0.108 0.000 1.049 213 K CA 1.063 57.300 56.287 -0.083 0.000 0.931 213 K CB 0.208 32.332 32.500 -0.626 0.000 0.714 213 K HN 0.633 nan 8.250 nan 0.000 0.440 214 E N 2.208 122.406 120.200 -0.003 0.000 2.194 214 E HA 0.140 4.490 4.350 -0.000 0.000 0.284 214 E C -2.393 174.239 176.600 0.054 0.000 1.035 214 E CA -2.552 53.864 56.400 0.027 0.000 0.836 214 E CB 1.001 30.683 29.700 -0.030 0.000 1.070 214 E HN 0.120 nan 8.360 nan 0.000 0.401 215 P HA 0.183 nan 4.420 nan 0.000 0.278 215 P C -0.330 176.997 177.300 0.045 0.000 1.258 215 P CA -0.321 62.797 63.100 0.031 0.000 0.811 215 P CB 0.792 32.472 31.700 -0.034 0.000 1.063 216 I N -2.362 118.232 120.570 0.040 0.000 2.793 216 I HA 0.588 4.758 4.170 -0.000 0.000 0.313 216 I C 0.050 176.201 176.117 0.057 0.000 0.998 216 I CA -0.701 60.624 61.300 0.042 0.000 1.140 216 I CB 1.430 39.451 38.000 0.035 0.000 1.327 216 I HN 0.060 nan 8.210 nan 0.000 0.491 217 S N 2.179 117.910 115.700 0.052 0.000 2.565 217 S HA 0.786 5.256 4.470 -0.000 0.000 0.290 217 S C -0.468 174.164 174.600 0.053 0.000 1.150 217 S CA -0.606 57.628 58.200 0.057 0.000 1.058 217 S CB 1.667 64.896 63.200 0.049 0.000 1.032 217 S HN 0.662 nan 8.310 nan 0.000 0.510 218 V N 0.489 120.437 119.914 0.057 0.000 2.971 218 V HA 0.798 4.918 4.120 -0.000 0.000 0.309 218 V C -0.020 176.109 176.094 0.059 0.000 1.130 218 V CA -1.169 61.169 62.300 0.062 0.000 0.964 218 V CB 1.366 33.229 31.823 0.067 0.000 1.029 218 V HN 0.864 nan 8.190 nan 0.000 0.427 219 S N 1.786 117.520 115.700 0.057 0.000 2.614 219 S HA 0.292 4.762 4.470 -0.000 0.000 0.265 219 S C 1.219 175.849 174.600 0.050 0.000 1.303 219 S CA 0.466 58.694 58.200 0.047 0.000 1.000 219 S CB 1.283 64.506 63.200 0.039 0.000 0.935 219 S HN 1.045 nan 8.310 nan 0.000 0.551 220 S N 0.746 116.470 115.700 0.039 0.000 2.370 220 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 220 S C 1.710 176.333 174.600 0.038 0.000 1.033 220 S CA 1.664 59.887 58.200 0.038 0.000 1.011 220 S CB -0.738 62.479 63.200 0.028 0.000 0.852 220 S HN 0.806 nan 8.310 nan 0.000 0.457 221 E N 1.201 121.419 120.200 0.030 0.000 2.110 221 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 221 E C 2.249 178.860 176.600 0.019 0.000 0.988 221 E CA 1.078 57.489 56.400 0.018 0.000 0.804 221 E CB -0.255 29.451 29.700 0.010 0.000 0.745 221 E HN 0.571 nan 8.360 nan 0.000 0.458 222 Q N -0.072 119.754 119.800 0.044 0.000 2.079 222 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 222 Q C 2.266 178.363 176.000 0.162 0.000 0.974 222 Q CA 1.185 57.030 55.803 0.070 0.000 0.840 222 Q CB -0.083 28.725 28.738 0.116 0.000 0.898 222 Q HN 0.141 nan 8.270 nan 0.000 0.430 223 V N 1.285 121.291 119.914 0.154 0.000 2.255 223 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 223 V C 2.201 178.378 176.094 0.138 0.000 1.051 223 V CA 1.670 64.072 62.300 0.170 0.000 1.018 223 V CB -0.480 31.400 31.823 0.095 0.000 0.641 223 V HN 0.356 nan 8.190 nan 0.000 0.445 224 L N -0.579 120.687 121.223 0.072 0.000 2.127 224 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 224 L C 2.638 179.514 176.870 0.009 0.000 1.089 224 L CA 1.523 56.387 54.840 0.039 0.000 0.757 224 L CB -0.671 41.400 42.059 0.020 0.000 0.899 224 L HN 0.287 nan 8.230 nan 0.000 0.434 225 K N -0.346 120.033 120.400 -0.035 0.000 2.057 225 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 225 K C 2.102 178.596 176.600 -0.176 0.000 1.050 225 K CA 1.413 57.617 56.287 -0.138 0.000 0.935 225 K CB -0.309 32.046 32.500 -0.241 0.000 0.715 225 K HN 0.227 nan 8.250 nan 0.000 0.439 226 F N 1.376 121.271 119.950 -0.092 0.000 2.293 226 F HA -0.091 4.436 4.527 0.000 0.000 0.300 226 F C 2.297 178.047 175.800 -0.083 0.000 1.086 226 F CA 0.964 58.894 58.000 -0.117 0.000 1.375 226 F CB 0.068 38.985 39.000 -0.138 0.000 1.045 226 F HN -0.055 nan 8.300 nan 0.000 0.516 227 R N -0.042 120.523 120.500 0.109 0.000 2.307 227 R HA -0.039 4.301 4.340 -0.000 0.000 0.199 227 R C 1.504 177.799 176.300 -0.007 0.000 1.000 227 R CA 0.512 56.639 56.100 0.045 0.000 1.023 227 R CB -0.127 30.203 30.300 0.049 0.000 0.908 227 R HN 0.251 nan 8.270 nan 0.000 0.473 228 K N 0.355 120.742 120.400 -0.021 0.000 2.426 228 K HA 0.125 4.445 4.320 -0.000 0.000 0.193 228 K C 0.367 176.936 176.600 -0.053 0.000 1.028 228 K CA 0.030 56.294 56.287 -0.039 0.000 1.047 228 K CB 0.264 32.736 32.500 -0.045 0.000 0.821 228 K HN 0.057 nan 8.250 nan 0.000 0.513 229 L N 1.234 122.423 121.223 -0.057 0.000 2.476 229 L HA 0.021 4.361 4.340 -0.000 0.000 0.264 229 L C 0.087 176.888 176.870 -0.114 0.000 1.224 229 L CA 0.145 54.947 54.840 -0.063 0.000 0.821 229 L CB 0.330 42.376 42.059 -0.022 0.000 1.101 229 L HN 0.149 nan 8.230 nan 0.000 0.488 230 N N -0.196 118.447 118.700 -0.095 0.000 2.314 230 N HA 0.260 5.000 4.740 -0.000 0.000 0.304 230 N C -0.033 175.440 175.510 -0.062 0.000 1.073 230 N CA -0.732 52.265 53.050 -0.087 0.000 0.822 230 N CB 1.669 40.144 38.487 -0.020 0.000 1.280 230 N HN 0.362 nan 8.380 nan 0.000 0.489 231 F N 0.805 120.760 119.950 0.008 0.000 2.206 231 F HA -0.049 4.478 4.527 0.000 0.000 0.298 231 F C 1.735 177.493 175.800 -0.071 0.000 1.090 231 F CA 0.397 58.384 58.000 -0.023 0.000 1.323 231 F CB -0.309 38.705 39.000 0.022 0.000 1.028 231 F HN 0.512 nan 8.300 nan 0.000 0.492 232 N N 0.670 119.466 118.700 0.160 0.000 2.326 232 N HA 0.156 4.896 4.740 -0.000 0.000 0.239 232 N C 0.462 175.976 175.510 0.006 0.000 1.301 232 N CA 0.483 53.568 53.050 0.059 0.000 0.909 232 N CB 0.553 39.078 38.487 0.063 0.000 1.156 232 N HN 0.128 nan 8.380 nan 0.000 0.462 233 G N -0.982 107.807 108.800 -0.017 0.000 2.531 233 G HA2 0.180 4.140 3.960 -0.000 0.000 0.313 233 G HA3 0.180 4.140 3.960 -0.000 0.000 0.313 233 G C -0.667 174.223 174.900 -0.017 0.000 1.238 233 G CA -0.633 44.448 45.100 -0.031 0.000 0.994 233 G HN 0.711 nan 8.290 nan 0.000 0.493 234 E N -0.801 119.386 120.200 -0.021 0.000 2.452 234 E HA 0.326 4.676 4.350 -0.000 0.000 0.261 234 E C 1.388 177.982 176.600 -0.010 0.000 0.987 234 E CA 1.244 57.636 56.400 -0.014 0.000 0.926 234 E CB 0.228 29.918 29.700 -0.017 0.000 0.934 234 E HN 0.959 nan 8.360 nan 0.000 0.452 235 G N 3.559 112.356 108.800 -0.005 0.000 2.284 235 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.247 235 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.247 235 G C 0.008 174.910 174.900 0.003 0.000 1.012 235 G CA 0.437 45.536 45.100 -0.002 0.000 0.618 235 G HN 0.615 nan 8.290 nan 0.000 0.521 236 E N 1.606 121.809 120.200 0.004 0.000 2.345 236 E HA 0.452 4.802 4.350 -0.000 0.000 0.259 236 E C -2.448 174.165 176.600 0.021 0.000 1.117 236 E CA -1.805 54.603 56.400 0.013 0.000 0.913 236 E CB 0.380 30.087 29.700 0.013 0.000 1.057 236 E HN 0.183 nan 8.360 nan 0.000 0.432 237 P HA -0.035 nan 4.420 nan 0.000 0.268 237 P C -0.640 176.687 177.300 0.045 0.000 1.204 237 P CA 0.153 63.274 63.100 0.035 0.000 0.768 237 P CB 0.361 32.085 31.700 0.040 0.000 0.842 238 E N 2.462 122.686 120.200 0.040 0.000 2.417 238 E HA -0.010 4.340 4.350 -0.000 0.000 0.261 238 E C -0.656 175.985 176.600 0.069 0.000 1.000 238 E CA 0.151 56.577 56.400 0.044 0.000 0.919 238 E CB 0.182 29.899 29.700 0.028 0.000 0.955 238 E HN 0.340 nan 8.360 nan 0.000 0.455 239 E N 4.623 124.878 120.200 0.092 0.000 2.279 239 E HA 0.216 4.566 4.350 -0.000 0.000 0.252 239 E C -0.770 175.891 176.600 0.102 0.000 0.894 239 E CA -0.476 56.017 56.400 0.155 0.000 0.785 239 E CB 1.068 30.921 29.700 0.256 0.000 1.237 239 E HN 0.550 nan 8.360 nan 0.000 0.418 240 L N 3.018 124.265 121.223 0.040 0.000 2.514 240 L HA 0.107 4.447 4.340 -0.000 0.000 0.280 240 L C 0.827 177.484 176.870 -0.355 0.000 1.223 240 L CA 0.471 55.259 54.840 -0.087 0.000 0.864 240 L CB 0.242 42.284 42.059 -0.028 0.000 1.118 240 L HN 0.547 nan 8.230 nan 0.000 0.494 241 M N 5.527 124.773 119.600 -0.590 0.000 3.436 241 M HA 0.242 4.722 4.480 -0.000 0.000 0.240 241 M C -0.668 175.331 176.300 -0.502 0.000 1.469 241 M CA -0.377 54.215 55.300 -1.180 0.000 1.622 241 M CB -0.213 31.932 32.600 -0.758 0.000 1.098 241 M HN 0.448 nan 8.290 nan 0.000 0.568 242 V N -0.759 119.007 119.914 -0.247 0.000 2.914 242 V HA 0.603 4.723 4.120 -0.000 0.000 0.314 242 V C -0.213 176.001 176.094 0.199 0.000 1.084 242 V CA -0.812 61.513 62.300 0.041 0.000 0.963 242 V CB 1.891 33.760 31.823 0.078 0.000 1.025 242 V HN 0.640 nan 8.190 nan 0.000 0.432 243 D N 2.275 122.841 120.400 0.276 0.000 2.716 243 D HA -0.148 4.492 4.640 -0.000 0.000 0.239 243 D C 0.145 176.396 176.300 -0.082 0.000 1.125 243 D CA 1.319 55.478 54.000 0.266 0.000 0.681 243 D CB -0.961 39.946 40.800 0.177 0.000 1.070 243 D HN 1.069 nan 8.370 nan 0.000 0.432 244 N N 0.449 119.145 118.700 -0.006 0.000 2.994 244 N HA 0.088 4.828 4.740 -0.000 0.000 0.306 244 N C -0.117 175.206 175.510 -0.310 0.000 1.348 244 N CA -0.573 52.072 53.050 -0.675 0.000 1.109 244 N CB -0.402 38.033 38.487 -0.086 0.000 1.415 244 N HN 0.418 nan 8.380 nan 0.000 0.529 245 W N -0.455 120.770 121.300 -0.125 0.000 2.844 245 W HA 0.536 5.196 4.660 -0.000 0.000 0.340 245 W C -0.537 176.134 176.519 0.252 0.000 1.093 245 W CA -1.045 56.390 57.345 0.149 0.000 1.212 245 W CB 0.833 30.355 29.460 0.103 0.000 1.422 245 W HN -0.137 nan 8.180 nan 0.000 0.515 246 R N 4.046 124.811 120.500 0.442 0.000 2.312 246 R HA 0.378 4.718 4.340 -0.000 0.000 0.311 246 R C -2.107 174.355 176.300 0.270 0.000 1.004 246 R CA -1.544 54.697 56.100 0.235 0.000 0.902 246 R CB 1.401 31.850 30.300 0.249 0.000 1.073 246 R HN 0.165 nan 8.270 nan 0.000 0.457 247 P HA 0.041 nan 4.420 nan 0.000 0.273 247 P C -0.914 176.435 177.300 0.082 0.000 1.250 247 P CA -0.296 62.957 63.100 0.255 0.000 0.793 247 P CB 0.503 32.298 31.700 0.159 0.000 1.011 248 A N 1.860 124.707 122.820 0.045 0.000 2.546 248 A HA 0.081 4.401 4.320 -0.000 0.000 0.243 248 A C 0.562 178.117 177.584 -0.049 0.000 1.063 248 A CA 0.229 52.239 52.037 -0.045 0.000 0.757 248 A CB -0.507 18.457 19.000 -0.060 0.000 0.991 248 A HN 0.423 nan 8.150 nan 0.000 0.503 249 Q N 1.150 120.910 119.800 -0.067 0.000 2.195 249 Q HA 0.471 4.811 4.340 -0.000 0.000 0.250 249 Q C -2.479 173.488 176.000 -0.056 0.000 0.988 249 Q CA -2.111 53.663 55.803 -0.048 0.000 0.911 249 Q CB -0.013 28.713 28.738 -0.020 0.000 1.258 249 Q HN 0.492 nan 8.270 nan 0.000 0.475 250 P HA -0.012 nan 4.420 nan 0.000 0.267 250 P C 0.502 177.777 177.300 -0.042 0.000 1.205 250 P CA -0.119 62.955 63.100 -0.043 0.000 0.765 250 P CB 0.447 32.129 31.700 -0.030 0.000 0.828 251 L N 3.586 124.771 121.223 -0.063 0.000 2.141 251 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 251 L C 0.633 177.491 176.870 -0.021 0.000 1.094 251 L CA 1.356 56.155 54.840 -0.069 0.000 0.763 251 L CB -0.852 41.146 42.059 -0.102 0.000 0.908 251 L HN 0.346 nan 8.230 nan 0.000 0.437 252 K N 1.480 121.870 120.400 -0.017 0.000 3.257 252 K HA -0.271 4.049 4.320 -0.000 0.000 0.270 252 K C 0.135 176.739 176.600 0.006 0.000 0.984 252 K CA 0.793 57.079 56.287 -0.001 0.000 0.739 252 K CB -2.270 30.239 32.500 0.015 0.000 1.351 252 K HN 0.679 nan 8.250 nan 0.000 0.463 253 N N -1.469 117.227 118.700 -0.005 0.000 2.713 253 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 253 N C 0.087 175.606 175.510 0.015 0.000 1.117 253 N CA 1.400 54.451 53.050 0.001 0.000 0.770 253 N CB -0.648 37.843 38.487 0.006 0.000 1.137 253 N HN 0.536 nan 8.380 nan 0.000 0.566 254 R N 0.715 121.228 120.500 0.022 0.000 2.679 254 R HA 0.221 4.561 4.340 -0.000 0.000 0.269 254 R C 0.602 176.926 176.300 0.040 0.000 1.076 254 R CA 0.086 56.220 56.100 0.056 0.000 1.160 254 R CB 0.608 30.971 30.300 0.104 0.000 1.054 254 R HN 0.173 nan 8.270 nan 0.000 0.507 255 Q N 1.730 121.570 119.800 0.067 0.000 2.290 255 Q HA 0.322 4.662 4.340 -0.000 0.000 0.259 255 Q C -0.680 175.376 176.000 0.093 0.000 0.941 255 Q CA -0.321 55.514 55.803 0.055 0.000 0.912 255 Q CB 1.524 30.291 28.738 0.049 0.000 1.244 255 Q HN 0.426 nan 8.270 nan 0.000 0.441 256 I N 3.766 124.370 120.570 0.057 0.000 2.304 256 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 256 I C -0.143 176.050 176.117 0.126 0.000 1.018 256 I CA -0.700 60.663 61.300 0.105 0.000 1.260 256 I CB 0.665 38.652 38.000 -0.022 0.000 1.390 256 I HN 0.227 nan 8.210 nan 0.000 0.475 257 K N 5.184 125.688 120.400 0.174 0.000 2.156 257 K HA 0.684 5.004 4.320 -0.000 0.000 0.271 257 K C -0.423 176.243 176.600 0.110 0.000 0.995 257 K CA -0.499 55.846 56.287 0.097 0.000 0.890 257 K CB 2.081 34.609 32.500 0.047 0.000 1.073 257 K HN 0.650 nan 8.250 nan 0.000 0.454 258 A N 1.010 123.795 122.820 -0.058 0.000 2.312 258 A HA 0.332 4.652 4.320 -0.000 0.000 0.326 258 A C 0.906 178.206 177.584 -0.474 0.000 1.172 258 A CA -0.323 51.485 52.037 -0.382 0.000 0.821 258 A CB 0.568 19.181 19.000 -0.645 0.000 1.166 258 A HN 0.726 nan 8.150 nan 0.000 0.493 259 S N 0.603 115.906 115.700 -0.661 0.000 2.548 259 S HA 0.282 4.752 4.470 -0.000 0.000 0.215 259 S C 0.103 174.685 174.600 -0.030 0.000 0.976 259 S CA 0.035 57.943 58.200 -0.486 0.000 0.908 259 S CB -0.644 61.889 63.200 -1.112 0.000 0.781 259 S HN 0.929 nan 8.310 nan 0.000 0.519 260 F N -0.002 119.919 119.950 -0.049 0.000 2.561 260 F HA 0.763 5.290 4.527 -0.000 0.000 0.321 260 F C -0.013 175.727 175.800 -0.100 0.000 1.065 260 F CA -1.685 56.278 58.000 -0.063 0.000 0.934 260 F CB 0.989 39.888 39.000 -0.169 0.000 1.215 260 F HN -0.326 nan 8.300 nan 0.000 0.471 261 K N 0.000 120.236 120.400 -0.273 0.000 2.780 261 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 261 K CA 0.000 56.022 56.287 -0.442 0.000 0.838 261 K CB 0.000 32.189 32.500 -0.518 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543