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 2fnk_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GWAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG 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 0.000 175.213 175.328 -0.192 0.000 0.993 3 H CA 0.000 55.983 56.048 -0.108 0.000 1.023 3 H CB 0.000 29.701 29.762 -0.102 0.000 1.292 4 H N 2.889 121.883 119.070 -0.128 0.000 2.864 4 H HA 0.175 4.654 4.556 -0.127 0.000 0.354 4 H C 0.365 175.648 175.328 -0.075 0.000 1.208 4 H CA -0.100 55.959 56.048 0.019 0.000 1.191 4 H CB 1.625 31.431 29.762 0.074 0.000 1.889 4 H HN 0.589 nan 8.280 nan 0.000 0.574 5 W N 0.883 122.291 121.300 0.181 0.000 2.160 5 W HA 0.422 5.024 4.660 -0.095 0.000 0.352 5 W C -0.430 176.173 176.519 0.140 0.000 1.288 5 W CA 0.120 57.488 57.345 0.038 0.000 1.279 5 W CB -0.430 28.787 29.460 -0.405 0.000 1.181 5 W HN 0.669 nan 8.180 nan 0.000 0.593 6 G N 0.869 109.861 108.800 0.320 0.000 2.510 6 G HA2 0.366 4.247 3.960 -0.131 0.000 0.277 6 G HA3 0.366 4.247 3.960 -0.131 0.000 0.277 6 G C -1.854 173.042 174.900 -0.007 0.000 1.223 6 G CA -0.752 44.373 45.100 0.043 0.000 0.887 6 G HN 0.464 nan 8.290 nan 0.000 0.485 7 Y N 0.894 121.225 120.300 0.051 0.000 2.682 7 Y HA 0.479 4.943 4.550 -0.144 0.000 0.251 7 Y C 1.461 177.316 175.900 -0.075 0.000 1.172 7 Y CA -0.133 57.983 58.100 0.026 0.000 1.186 7 Y CB 1.054 39.523 38.460 0.015 0.000 1.216 7 Y HN 0.671 nan 8.280 nan 0.000 0.540 8 G N 0.223 109.032 108.800 0.015 0.000 2.557 8 G HA2 0.103 3.984 3.960 -0.131 0.000 0.292 8 G HA3 0.103 3.984 3.960 -0.131 0.000 0.292 8 G C 0.823 175.718 174.900 -0.009 0.000 1.237 8 G CA -0.464 44.636 45.100 0.000 0.000 0.978 8 G HN 0.217 nan 8.290 nan 0.000 0.498 9 K N -1.251 119.116 120.400 -0.056 0.000 2.211 9 K HA -0.080 4.162 4.320 -0.131 0.000 0.203 9 K C 1.469 177.924 176.600 -0.241 0.000 1.050 9 K CA 1.066 57.251 56.287 -0.169 0.000 0.945 9 K CB -0.077 32.248 32.500 -0.292 0.000 0.732 9 K HN 0.596 nan 8.250 nan 0.000 0.451 10 H N -0.843 118.211 119.070 -0.027 0.000 2.622 10 H HA 0.071 4.548 4.556 -0.133 0.000 0.269 10 H C 0.403 175.402 175.328 -0.548 0.000 0.977 10 H CA 0.566 56.474 56.048 -0.233 0.000 1.179 10 H CB 0.590 30.292 29.762 -0.100 0.000 1.458 10 H HN 0.396 nan 8.280 nan 0.000 0.531 11 N N -0.010 118.602 118.700 -0.148 0.000 2.232 11 N HA 0.062 4.723 4.740 -0.131 0.000 0.240 11 N C 0.748 176.408 175.510 0.250 0.000 1.307 11 N CA -0.033 53.007 53.050 -0.018 0.000 0.859 11 N CB -0.070 38.357 38.487 -0.099 0.000 1.260 11 N HN 0.026 nan 8.380 nan 0.000 0.501 12 G N 1.346 110.264 108.800 0.195 0.000 2.611 12 G HA2 0.289 4.170 3.960 -0.131 0.000 0.273 12 G HA3 0.289 4.170 3.960 -0.131 0.000 0.273 12 G C -1.467 173.109 174.900 -0.540 0.000 1.305 12 G CA -1.079 44.017 45.100 -0.006 0.000 1.010 12 G HN -0.067 nan 8.290 nan 0.000 0.509 13 P HA -0.175 nan 4.420 nan 0.000 0.218 13 P C 1.707 178.476 177.300 -0.884 0.000 1.152 13 P CA 1.685 63.659 63.100 -1.877 0.000 0.857 13 P CB 0.166 31.175 31.700 -1.152 0.000 0.787 14 E N -1.801 118.109 120.200 -0.483 0.000 2.478 14 E HA -0.185 4.087 4.350 -0.131 0.000 0.198 14 E C 1.284 177.769 176.600 -0.192 0.000 1.046 14 E CA 1.251 57.476 56.400 -0.292 0.000 0.870 14 E CB -1.114 28.399 29.700 -0.313 0.000 0.818 14 E HN 0.494 nan 8.360 nan 0.000 0.527 15 H N -1.355 117.699 119.070 -0.027 0.000 2.729 15 H HA 0.064 4.542 4.556 -0.130 0.000 0.263 15 H C 1.125 176.582 175.328 0.214 0.000 0.961 15 H CA 0.135 56.253 56.048 0.116 0.000 1.217 15 H CB 0.012 29.872 29.762 0.163 0.000 1.447 15 H HN 0.163 nan 8.280 nan 0.000 0.496 16 W N 2.083 123.491 121.300 0.179 0.000 2.325 16 W HA -0.191 4.392 4.660 -0.128 0.000 0.299 16 W C 2.466 179.067 176.519 0.137 0.000 1.215 16 W CA 1.538 58.976 57.345 0.154 0.000 1.244 16 W CB -1.388 28.096 29.460 0.040 0.000 1.140 16 W HN 0.580 nan 8.180 nan 0.000 0.523 17 H N -0.607 118.648 119.070 0.308 0.000 2.457 17 H HA -0.069 4.409 4.556 -0.130 0.000 0.297 17 H C 1.833 177.240 175.328 0.132 0.000 1.092 17 H CA 1.976 58.137 56.048 0.189 0.000 1.309 17 H CB -0.701 29.121 29.762 0.101 0.000 1.382 17 H HN 0.056 nan 8.280 nan 0.000 0.535 18 K N 0.002 120.082 120.400 -0.533 0.000 2.097 18 K HA -0.112 4.130 4.320 -0.131 0.000 0.206 18 K C 1.187 177.684 176.600 -0.172 0.000 1.049 18 K CA 1.538 57.619 56.287 -0.345 0.000 0.933 18 K CB 0.151 32.479 32.500 -0.287 0.000 0.717 18 K HN 0.485 nan 8.250 nan 0.000 0.442 19 D N -0.971 119.326 120.400 -0.171 0.000 2.355 19 D HA 0.036 4.598 4.640 -0.131 0.000 0.206 19 D C -0.327 175.510 176.300 -0.772 0.000 1.010 19 D CA 0.631 54.359 54.000 -0.452 0.000 0.875 19 D CB 0.519 41.002 40.800 -0.527 0.000 0.966 19 D HN 0.029 nan 8.370 nan 0.000 0.512 20 F N 0.273 120.219 119.950 -0.007 0.000 2.564 20 F HA 0.305 4.752 4.527 -0.133 0.000 0.361 20 F C -1.880 173.945 175.800 0.042 0.000 1.161 20 F CA -2.025 55.965 58.000 -0.017 0.000 1.198 20 F CB 1.841 40.786 39.000 -0.091 0.000 1.424 20 F HN -0.254 nan 8.300 nan 0.000 0.517 21 P HA -0.238 nan 4.420 nan 0.000 0.217 21 P C 2.038 179.421 177.300 0.138 0.000 1.148 21 P CA 1.389 64.571 63.100 0.136 0.000 0.834 21 P CB 0.372 32.118 31.700 0.076 0.000 0.783 22 I N -1.256 119.394 120.570 0.133 0.000 3.010 22 I HA -0.210 3.882 4.170 -0.131 0.000 0.271 22 I C 1.727 177.910 176.117 0.110 0.000 1.293 22 I CA 0.603 61.964 61.300 0.102 0.000 1.452 22 I CB -0.191 37.859 38.000 0.083 0.000 1.082 22 I HN -0.098 nan 8.210 nan 0.000 0.484 23 A N 0.415 123.330 122.820 0.158 0.000 2.076 23 A HA -0.193 4.048 4.320 -0.131 0.000 0.220 23 A C 1.959 179.606 177.584 0.105 0.000 1.160 23 A CA 1.346 53.481 52.037 0.163 0.000 0.653 23 A CB -0.300 18.858 19.000 0.263 0.000 0.801 23 A HN 0.476 nan 8.150 nan 0.000 0.455 24 K N -0.155 120.295 120.400 0.084 0.000 2.498 24 K HA 0.241 4.483 4.320 -0.131 0.000 0.207 24 K C 0.971 177.591 176.600 0.034 0.000 1.033 24 K CA 0.074 56.380 56.287 0.032 0.000 1.138 24 K CB 0.596 33.094 32.500 -0.004 0.000 0.860 24 K HN 0.389 nan 8.250 nan 0.000 0.490 25 G N 0.958 109.789 108.800 0.052 0.000 2.583 25 G HA2 -0.065 3.816 3.960 -0.131 0.000 0.275 25 G HA3 -0.065 3.816 3.960 -0.131 0.000 0.275 25 G C 0.547 175.473 174.900 0.044 0.000 1.342 25 G CA -0.284 44.845 45.100 0.048 0.000 1.030 25 G HN 0.119 nan 8.290 nan 0.000 0.520 26 E N -0.573 119.656 120.200 0.048 0.000 2.447 26 E HA 0.004 4.275 4.350 -0.131 0.000 0.195 26 E C 1.135 177.778 176.600 0.071 0.000 1.028 26 E CA 0.297 56.727 56.400 0.049 0.000 0.876 26 E CB 0.321 30.047 29.700 0.043 0.000 0.885 26 E HN 0.641 nan 8.360 nan 0.000 0.500 27 R N 0.465 121.019 120.500 0.089 0.000 2.638 27 R HA 0.281 4.543 4.340 -0.131 0.000 0.269 27 R C -0.162 176.233 176.300 0.159 0.000 1.393 27 R CA -0.412 55.768 56.100 0.135 0.000 1.531 27 R CB 0.347 30.729 30.300 0.136 0.000 1.327 27 R HN -0.235 nan 8.270 nan 0.000 0.709 28 Q N 0.904 120.784 119.800 0.132 0.000 2.260 28 Q HA 0.436 4.697 4.340 -0.131 0.000 0.242 28 Q C -0.432 175.656 176.000 0.148 0.000 0.932 28 Q CA -0.208 55.672 55.803 0.129 0.000 0.891 28 Q CB 2.172 30.959 28.738 0.082 0.000 1.222 28 Q HN 0.376 nan 8.270 nan 0.000 0.453 29 S N 2.029 117.810 115.700 0.135 0.000 2.599 29 S HA 0.650 5.042 4.470 -0.131 0.000 0.294 29 S C -2.357 172.211 174.600 -0.054 0.000 1.094 29 S CA -1.121 57.096 58.200 0.028 0.000 0.931 29 S CB 2.114 65.328 63.200 0.024 0.000 1.093 29 S HN 0.448 nan 8.310 nan 0.000 0.488 30 P HA 0.499 nan 4.420 nan 0.000 0.279 30 P C -0.953 176.154 177.300 -0.323 0.000 1.282 30 P CA -0.414 62.323 63.100 -0.606 0.000 0.788 30 P CB 0.590 31.778 31.700 -0.853 0.000 1.139 31 V N -4.405 115.306 119.914 -0.338 0.000 3.159 31 V HA 0.545 4.587 4.120 -0.131 0.000 0.308 31 V C -0.925 175.083 176.094 -0.143 0.000 1.190 31 V CA -1.101 61.066 62.300 -0.223 0.000 1.037 31 V CB 1.475 33.078 31.823 -0.366 0.000 1.060 31 V HN 0.444 nan 8.190 nan 0.000 0.437 32 D N 0.912 121.231 120.400 -0.136 0.000 2.308 32 D HA 0.453 5.014 4.640 -0.131 0.000 0.251 32 D C -0.389 175.808 176.300 -0.172 0.000 1.127 32 D CA -0.142 53.791 54.000 -0.112 0.000 0.876 32 D CB 0.979 41.719 40.800 -0.098 0.000 1.176 32 D HN 0.661 nan 8.370 nan 0.000 0.446 33 I N 3.582 124.032 120.570 -0.199 0.000 2.291 33 I HA 0.118 4.210 4.170 -0.131 0.000 0.290 33 I C 0.131 176.038 176.117 -0.350 0.000 1.050 33 I CA -0.491 60.596 61.300 -0.356 0.000 1.245 33 I CB 0.991 38.641 38.000 -0.582 0.000 1.405 33 I HN 0.374 nan 8.210 nan 0.000 0.478 34 D N 5.875 126.117 120.400 -0.262 0.000 2.393 34 D HA 0.017 4.578 4.640 -0.131 0.000 0.232 34 D C 1.466 177.644 176.300 -0.204 0.000 1.192 34 D CA -0.092 53.805 54.000 -0.173 0.000 0.882 34 D CB 1.267 42.016 40.800 -0.085 0.000 1.038 34 D HN 0.680 nan 8.370 nan 0.000 0.499 35 T N 1.324 115.725 114.554 -0.255 0.000 2.849 35 T HA -0.224 4.048 4.350 -0.131 0.000 0.270 35 T C 1.366 175.956 174.700 -0.183 0.000 1.066 35 T CA 1.280 63.251 62.100 -0.216 0.000 1.130 35 T CB -0.381 68.373 68.868 -0.190 0.000 0.864 35 T HN 0.515 nan 8.240 nan 0.000 0.481 36 H N 0.049 119.125 119.070 0.009 0.000 2.512 36 H HA 0.216 4.693 4.556 -0.131 0.000 0.279 36 H C 2.181 177.512 175.328 0.006 0.000 0.999 36 H CA 1.263 57.323 56.048 0.020 0.000 1.283 36 H CB 0.235 30.003 29.762 0.010 0.000 1.421 36 H HN 0.358 nan 8.280 nan 0.000 0.554 37 T N -0.247 114.350 114.554 0.072 0.000 3.037 37 T HA 0.251 4.522 4.350 -0.131 0.000 0.252 37 T C 1.049 175.757 174.700 0.014 0.000 1.073 37 T CA 0.339 62.459 62.100 0.034 0.000 1.091 37 T CB 0.046 68.917 68.868 0.005 0.000 0.935 37 T HN 0.332 nan 8.240 nan 0.000 0.488 38 A N 2.174 124.991 122.820 -0.005 0.000 2.488 38 A HA 0.402 4.643 4.320 -0.131 0.000 0.249 38 A C 0.263 177.871 177.584 0.041 0.000 1.083 38 A CA -0.015 52.034 52.037 0.020 0.000 0.768 38 A CB 0.086 19.107 19.000 0.034 0.000 1.017 38 A HN 0.301 nan 8.150 nan 0.000 0.496 39 K N 2.361 122.782 120.400 0.035 0.000 2.182 39 K HA 0.341 4.582 4.320 -0.131 0.000 0.262 39 K C -0.913 175.690 176.600 0.005 0.000 0.957 39 K CA -0.648 55.656 56.287 0.028 0.000 0.842 39 K CB 0.781 33.293 32.500 0.020 0.000 1.099 39 K HN 0.680 nan 8.250 nan 0.000 0.438 40 Y N 3.064 123.297 120.300 -0.112 0.000 2.620 40 Y HA 0.007 4.478 4.550 -0.131 0.000 0.330 40 Y C -0.476 175.370 175.900 -0.090 0.000 1.186 40 Y CA 0.245 58.251 58.100 -0.158 0.000 1.467 40 Y CB 0.569 38.942 38.460 -0.145 0.000 1.262 40 Y HN 0.534 nan 8.280 nan 0.000 0.550 41 D N 8.258 128.188 120.400 -0.784 0.000 2.441 41 D HA 0.299 4.860 4.640 -0.131 0.000 0.231 41 D C -2.214 173.556 176.300 -0.883 0.000 1.073 41 D CA -2.375 51.248 54.000 -0.628 0.000 0.850 41 D CB 1.937 42.567 40.800 -0.282 0.000 1.062 41 D HN 0.359 nan 8.370 nan 0.000 0.524 42 P HA -0.095 nan 4.420 nan 0.000 0.222 42 P C 1.290 178.473 177.300 -0.195 0.000 1.147 42 P CA 0.781 63.626 63.100 -0.425 0.000 0.790 42 P CB 0.287 31.891 31.700 -0.160 0.000 0.780 43 S N -1.085 114.512 115.700 -0.171 0.000 2.453 43 S HA -0.035 4.356 4.470 -0.131 0.000 0.231 43 S C 0.886 175.451 174.600 -0.059 0.000 1.005 43 S CA 0.230 58.379 58.200 -0.085 0.000 0.949 43 S CB -1.338 61.824 63.200 -0.063 0.000 0.774 43 S HN 0.040 nan 8.310 nan 0.000 0.510 44 L N 2.178 123.352 121.223 -0.082 0.000 2.513 44 L HA 0.192 4.453 4.340 -0.131 0.000 0.272 44 L C 0.357 177.238 176.870 0.018 0.000 1.187 44 L CA -0.139 54.695 54.840 -0.009 0.000 0.895 44 L CB 0.185 42.246 42.059 0.003 0.000 1.147 44 L HN 0.104 nan 8.230 nan 0.000 0.483 45 K N 4.461 124.883 120.400 0.036 0.000 2.098 45 K HA 0.367 4.608 4.320 -0.131 0.000 0.244 45 K C -2.264 174.371 176.600 0.058 0.000 1.014 45 K CA -1.417 54.889 56.287 0.032 0.000 0.917 45 K CB 0.237 32.744 32.500 0.012 0.000 1.072 45 K HN 0.233 nan 8.250 nan 0.000 0.477 46 P HA -0.059 nan 4.420 nan 0.000 0.264 46 P C -0.739 176.578 177.300 0.029 0.000 1.183 46 P CA 0.054 63.183 63.100 0.047 0.000 0.763 46 P CB 0.400 32.111 31.700 0.018 0.000 0.807 47 L N 2.707 123.961 121.223 0.053 0.000 2.380 47 L HA 0.289 4.550 4.340 -0.131 0.000 0.273 47 L C 0.189 177.003 176.870 -0.093 0.000 1.138 47 L CA 0.085 54.897 54.840 -0.047 0.000 0.832 47 L CB 0.607 42.633 42.059 -0.056 0.000 1.124 47 L HN 0.307 nan 8.230 nan 0.000 0.454 48 S N 4.177 119.790 115.700 -0.145 0.000 2.669 48 S HA 0.491 4.883 4.470 -0.131 0.000 0.315 48 S C -0.846 173.616 174.600 -0.230 0.000 1.106 48 S CA -0.621 57.488 58.200 -0.152 0.000 1.107 48 S CB 0.954 64.086 63.200 -0.113 0.000 0.990 48 S HN 0.384 nan 8.310 nan 0.000 0.471 49 V N 5.082 124.828 119.914 -0.281 0.000 2.293 49 V HA 0.436 4.477 4.120 -0.131 0.000 0.275 49 V C -0.096 175.743 176.094 -0.425 0.000 1.021 49 V CA -0.611 61.405 62.300 -0.473 0.000 0.815 49 V CB 1.133 32.603 31.823 -0.587 0.000 1.025 49 V HN 0.840 nan 8.190 nan 0.000 0.448 50 S N 4.821 120.333 115.700 -0.314 0.000 2.505 50 S HA 0.447 4.838 4.470 -0.131 0.000 0.280 50 S C -0.153 174.477 174.600 0.050 0.000 1.197 50 S CA -0.371 57.753 58.200 -0.127 0.000 1.138 50 S CB 0.110 63.275 63.200 -0.059 0.000 1.010 50 S HN 0.646 nan 8.310 nan 0.000 0.480 51 Y N 1.663 121.945 120.300 -0.030 0.000 2.555 51 Y HA 0.103 4.576 4.550 -0.128 0.000 0.259 51 Y C 1.864 177.761 175.900 -0.006 0.000 1.179 51 Y CA -1.495 56.591 58.100 -0.023 0.000 1.230 51 Y CB -0.357 38.084 38.460 -0.031 0.000 1.146 51 Y HN 0.579 nan 8.280 nan 0.000 0.526 52 D N -0.462 120.017 120.400 0.132 0.000 2.182 52 D HA -0.191 4.370 4.640 -0.131 0.000 0.201 52 D C 0.747 177.090 176.300 0.072 0.000 0.986 52 D CA 1.193 55.238 54.000 0.076 0.000 0.847 52 D CB 0.050 40.874 40.800 0.039 0.000 0.942 52 D HN 0.260 nan 8.370 nan 0.000 0.467 53 Q N 0.309 120.158 119.800 0.082 0.000 2.189 53 Q HA 0.391 4.653 4.340 -0.131 0.000 0.221 53 Q C 0.090 176.150 176.000 0.100 0.000 0.848 53 Q CA -0.274 55.574 55.803 0.074 0.000 1.007 53 Q CB 0.889 29.662 28.738 0.058 0.000 1.116 53 Q HN 0.331 nan 8.270 nan 0.000 0.481 54 A N 1.144 124.037 122.820 0.122 0.000 2.540 54 A HA 0.256 4.498 4.320 -0.131 0.000 0.239 54 A C 0.089 177.826 177.584 0.256 0.000 1.061 54 A CA 0.507 52.650 52.037 0.176 0.000 0.758 54 A CB 0.202 19.271 19.000 0.116 0.000 0.991 54 A HN 0.112 nan 8.150 nan 0.000 0.502 55 T N 2.703 117.460 114.554 0.338 0.000 2.977 55 T HA 0.426 4.698 4.350 -0.131 0.000 0.346 55 T C 0.248 175.028 174.700 0.133 0.000 1.140 55 T CA -0.098 62.125 62.100 0.206 0.000 1.040 55 T CB 0.336 69.281 68.868 0.128 0.000 1.046 55 T HN 0.903 nan 8.240 nan 0.000 0.494 56 S N 2.845 118.475 115.700 -0.116 0.000 2.585 56 S HA 0.528 4.920 4.470 -0.131 0.000 0.273 56 S C 0.790 175.241 174.600 -0.249 0.000 1.339 56 S CA -0.773 57.070 58.200 -0.594 0.000 1.028 56 S CB 0.945 63.794 63.200 -0.585 0.000 0.906 56 S HN 0.590 nan 8.310 nan 0.000 0.528 57 L N -0.060 121.026 121.223 -0.228 0.000 2.746 57 L HA 0.488 4.750 4.340 -0.131 0.000 0.230 57 L C 0.999 177.841 176.870 -0.045 0.000 1.034 57 L CA -0.090 54.695 54.840 -0.092 0.000 0.922 57 L CB 0.272 42.299 42.059 -0.053 0.000 1.496 57 L HN 0.733 nan 8.230 nan 0.000 0.498 58 R N 0.126 120.591 120.500 -0.059 0.000 2.716 58 R HA 0.538 4.800 4.340 -0.131 0.000 0.271 58 R C -2.154 174.094 176.300 -0.086 0.000 1.028 58 R CA -0.571 55.515 56.100 -0.022 0.000 0.883 58 R CB 2.820 33.097 30.300 -0.038 0.000 1.250 58 R HN -0.004 nan 8.270 nan 0.000 0.465 59 I N 4.727 125.217 120.570 -0.134 0.000 2.498 59 I HA 0.496 4.587 4.170 -0.131 0.000 0.290 59 I C -1.471 174.548 176.117 -0.164 0.000 1.032 59 I CA -0.966 60.178 61.300 -0.260 0.000 1.073 59 I CB 1.597 39.231 38.000 -0.610 0.000 1.251 59 I HN 0.633 nan 8.210 nan 0.000 0.426 60 L N 4.983 126.151 121.223 -0.091 0.000 2.434 60 L HA 0.654 4.915 4.340 -0.131 0.000 0.260 60 L C -1.570 175.311 176.870 0.018 0.000 0.983 60 L CA -0.822 53.988 54.840 -0.049 0.000 0.820 60 L CB 1.960 43.997 42.059 -0.036 0.000 1.361 60 L HN 0.541 nan 8.230 nan 0.000 0.410 61 N N 2.080 120.779 118.700 -0.001 0.000 2.589 61 N HA 0.161 4.822 4.740 -0.131 0.000 0.232 61 N C -0.245 175.254 175.510 -0.018 0.000 1.015 61 N CA -0.458 52.612 53.050 0.033 0.000 0.931 61 N CB 0.691 39.178 38.487 -0.000 0.000 1.150 61 N HN 0.860 nan 8.380 nan 0.000 0.512 62 N N 2.891 121.593 118.700 0.003 0.000 2.370 62 N HA 0.138 4.800 4.740 -0.131 0.000 0.198 62 N C 1.122 176.389 175.510 -0.404 0.000 1.156 62 N CA 0.355 53.368 53.050 -0.062 0.000 0.839 62 N CB -0.089 38.482 38.487 0.139 0.000 0.989 62 N HN 0.624 nan 8.380 nan 0.000 0.468 63 G N -1.054 107.537 108.800 -0.348 0.000 2.225 63 G HA2 -0.308 3.573 3.960 -0.131 0.000 0.254 63 G HA3 -0.308 3.573 3.960 -0.131 0.000 0.254 63 G C 0.518 175.146 174.900 -0.454 0.000 0.988 63 G CA 0.394 45.169 45.100 -0.541 0.000 0.625 63 G HN 0.494 nan 8.290 nan 0.000 0.527 64 W N 0.011 121.403 121.300 0.154 0.000 2.922 64 W HA 0.743 5.404 4.660 0.002 0.000 0.260 64 W C 1.506 178.159 176.519 0.223 0.000 1.088 64 W CA 1.063 58.574 57.345 0.276 0.000 1.694 64 W CB -0.064 29.531 29.460 0.224 0.000 1.064 64 W HN 0.662 nan 8.180 nan 0.000 0.611 65 A N 0.301 123.312 122.820 0.317 0.000 3.434 65 A HA 0.763 5.004 4.320 -0.131 0.000 0.247 65 A C -1.791 175.913 177.584 0.200 0.000 1.075 65 A CA -0.641 51.486 52.037 0.151 0.000 0.737 65 A CB 0.004 18.997 19.000 -0.012 0.000 1.412 65 A HN 0.269 nan 8.150 nan 0.000 0.691 66 F N 0.096 120.157 119.950 0.184 0.000 2.507 66 F HA 0.760 5.196 4.527 -0.153 0.000 0.325 66 F C -0.964 174.859 175.800 0.039 0.000 1.116 66 F CA -1.500 56.523 58.000 0.038 0.000 0.930 66 F CB 1.050 39.996 39.000 -0.090 0.000 1.146 66 F HN 0.216 nan 8.300 nan 0.000 0.447 67 N N 2.713 121.478 118.700 0.110 0.000 2.419 67 N HA 0.378 5.039 4.740 -0.131 0.000 0.277 67 N C -1.053 174.380 175.510 -0.129 0.000 1.006 67 N CA -0.647 52.397 53.050 -0.009 0.000 0.923 67 N CB 2.309 40.792 38.487 -0.006 0.000 1.140 67 N HN 0.546 nan 8.380 nan 0.000 0.488 68 V N 2.581 122.249 119.914 -0.410 0.000 2.372 68 V HA 0.124 4.165 4.120 -0.131 0.000 0.261 68 V C 0.495 176.372 176.094 -0.361 0.000 1.055 68 V CA -0.427 61.523 62.300 -0.583 0.000 0.930 68 V CB -0.215 30.884 31.823 -1.208 0.000 1.031 68 V HN 0.521 nan 8.190 nan 0.000 0.479 69 E N 4.364 124.420 120.200 -0.240 0.000 2.277 69 E HA 0.620 4.891 4.350 -0.131 0.000 0.274 69 E C -1.166 175.321 176.600 -0.189 0.000 1.022 69 E CA -0.363 55.988 56.400 -0.082 0.000 0.853 69 E CB 1.447 31.112 29.700 -0.059 0.000 1.086 69 E HN 0.490 nan 8.360 nan 0.000 0.397 70 F N 0.413 120.365 119.950 0.002 0.000 2.598 70 F HA 0.193 4.641 4.527 -0.131 0.000 0.327 70 F C 0.070 175.900 175.800 0.051 0.000 1.057 70 F CA -1.189 56.833 58.000 0.038 0.000 0.957 70 F CB 1.353 40.374 39.000 0.036 0.000 1.278 70 F HN 0.337 nan 8.300 nan 0.000 0.484 71 D N 0.964 121.507 120.400 0.238 0.000 2.336 71 D HA 0.136 4.697 4.640 -0.131 0.000 0.249 71 D C -0.219 176.203 176.300 0.203 0.000 1.213 71 D CA -0.297 53.806 54.000 0.172 0.000 0.870 71 D CB 0.417 41.289 40.800 0.120 0.000 1.076 71 D HN 0.485 nan 8.370 nan 0.000 0.483 72 D N 1.370 121.908 120.400 0.230 0.000 2.525 72 D HA -0.029 4.533 4.640 -0.131 0.000 0.229 72 D C 0.704 177.175 176.300 0.285 0.000 1.202 72 D CA -0.241 53.923 54.000 0.273 0.000 0.828 72 D CB -0.325 40.753 40.800 0.465 0.000 1.008 72 D HN 0.214 nan 8.370 nan 0.000 0.493 73 S N -1.123 114.694 115.700 0.195 0.000 2.607 73 S HA 0.048 4.439 4.470 -0.131 0.000 0.224 73 S C 0.641 175.320 174.600 0.131 0.000 0.969 73 S CA -0.031 58.269 58.200 0.166 0.000 0.927 73 S CB -0.109 63.161 63.200 0.115 0.000 0.772 73 S HN 0.322 nan 8.310 nan 0.000 0.533 74 Q N -0.194 119.671 119.800 0.110 0.000 2.575 74 Q HA 0.323 4.584 4.340 -0.131 0.000 0.290 74 Q C -2.000 174.021 176.000 0.034 0.000 0.963 74 Q CA -0.887 54.955 55.803 0.065 0.000 0.783 74 Q CB 1.041 29.813 28.738 0.056 0.000 1.467 74 Q HN 0.088 nan 8.270 nan 0.000 0.402 75 D N 1.663 122.065 120.400 0.004 0.000 2.402 75 D HA 0.125 4.686 4.640 -0.131 0.000 0.235 75 D C 0.023 176.328 176.300 0.009 0.000 1.226 75 D CA 0.424 54.411 54.000 -0.022 0.000 0.918 75 D CB 0.785 41.559 40.800 -0.042 0.000 1.043 75 D HN 0.372 nan 8.370 nan 0.000 0.506 76 K N 0.552 120.968 120.400 0.027 0.000 2.443 76 K HA 0.261 4.502 4.320 -0.131 0.000 0.200 76 K C 0.332 176.975 176.600 0.071 0.000 1.278 76 K CA -0.082 56.236 56.287 0.052 0.000 0.925 76 K CB 1.189 33.733 32.500 0.073 0.000 1.225 76 K HN 0.190 nan 8.250 nan 0.000 0.514 77 A N 2.140 125.003 122.820 0.071 0.000 2.410 77 A HA 0.536 4.778 4.320 -0.131 0.000 0.289 77 A C -0.605 177.077 177.584 0.164 0.000 1.200 77 A CA -0.630 51.495 52.037 0.145 0.000 0.751 77 A CB 0.653 19.646 19.000 -0.012 0.000 1.161 77 A HN 0.019 nan 8.150 nan 0.000 0.459 78 V N 0.373 120.380 119.914 0.155 0.000 2.962 78 V HA 0.897 4.938 4.120 -0.131 0.000 0.313 78 V C -1.017 175.067 176.094 -0.017 0.000 1.099 78 V CA -1.056 61.290 62.300 0.077 0.000 0.971 78 V CB 1.739 33.551 31.823 -0.017 0.000 1.028 78 V HN 0.882 nan 8.190 nan 0.000 0.430 79 L N 2.882 124.038 121.223 -0.111 0.000 2.333 79 L HA 0.802 5.064 4.340 -0.131 0.000 0.280 79 L C -0.259 176.501 176.870 -0.184 0.000 1.004 79 L CA 0.131 54.789 54.840 -0.304 0.000 0.820 79 L CB 1.178 42.809 42.059 -0.714 0.000 1.247 79 L HN 0.954 nan 8.230 nan 0.000 0.416 80 K N 2.845 123.138 120.400 -0.177 0.000 2.430 80 K HA 0.874 5.116 4.320 -0.131 0.000 0.268 80 K C -0.258 176.264 176.600 -0.131 0.000 1.043 80 K CA -0.655 55.568 56.287 -0.106 0.000 0.899 80 K CB 1.669 34.128 32.500 -0.069 0.000 1.472 80 K HN 0.866 nan 8.250 nan 0.000 0.451 81 G N -0.041 108.708 108.800 -0.084 0.000 2.645 81 G HA2 0.058 3.940 3.960 -0.131 0.000 0.239 81 G HA3 0.058 3.940 3.960 -0.131 0.000 0.239 81 G C 0.499 175.344 174.900 -0.092 0.000 1.331 81 G CA 0.084 45.142 45.100 -0.070 0.000 0.890 81 G HN 1.320 nan 8.290 nan 0.000 0.572 82 G N -0.946 107.835 108.800 -0.033 0.000 2.583 82 G HA2 -0.065 3.816 3.960 -0.131 0.000 0.292 82 G HA3 -0.065 3.816 3.960 -0.131 0.000 0.292 82 G C -0.339 174.570 174.900 0.016 0.000 1.203 82 G CA 1.732 46.844 45.100 0.020 0.000 0.987 82 G HN 1.579 nan 8.290 nan 0.000 0.554 83 P HA 0.242 nan 4.420 nan 0.000 0.251 83 P C 0.827 178.098 177.300 -0.048 0.000 1.223 83 P CA 0.277 63.372 63.100 -0.009 0.000 0.796 83 P CB 0.065 31.771 31.700 0.011 0.000 1.068 84 L N 0.922 122.084 121.223 -0.102 0.000 2.395 84 L HA 0.295 4.556 4.340 -0.131 0.000 0.269 84 L C 0.393 177.278 176.870 0.025 0.000 1.133 84 L CA -0.062 54.734 54.840 -0.073 0.000 0.812 84 L CB 0.286 42.223 42.059 -0.204 0.000 1.125 84 L HN -0.178 nan 8.230 nan 0.000 0.452 85 D N 2.414 122.877 120.400 0.104 0.000 2.391 85 D HA 0.520 5.082 4.640 -0.131 0.000 0.245 85 D C 0.440 176.782 176.300 0.070 0.000 1.069 85 D CA 0.228 54.268 54.000 0.066 0.000 0.831 85 D CB 2.079 42.901 40.800 0.037 0.000 1.204 85 D HN 0.772 nan 8.370 nan 0.000 0.503 86 G N 2.357 111.165 108.800 0.013 0.000 2.568 86 G HA2 -0.185 3.697 3.960 -0.131 0.000 0.222 86 G HA3 -0.185 3.697 3.960 -0.131 0.000 0.222 86 G C -0.566 174.322 174.900 -0.020 0.000 1.321 86 G CA -0.637 44.434 45.100 -0.048 0.000 0.893 86 G HN 0.498 nan 8.290 nan 0.000 0.569 87 T N 0.709 115.184 114.554 -0.133 0.000 2.807 87 T HA 0.620 4.891 4.350 -0.131 0.000 0.279 87 T C -1.191 173.365 174.700 -0.240 0.000 0.993 87 T CA -0.089 61.946 62.100 -0.108 0.000 0.970 87 T CB 1.359 70.145 68.868 -0.136 0.000 0.950 87 T HN 0.517 nan 8.240 nan 0.000 0.441 88 Y N 1.709 121.894 120.300 -0.192 0.000 2.335 88 Y HA 0.522 4.993 4.550 -0.132 0.000 0.338 88 Y C 0.596 176.371 175.900 -0.209 0.000 0.977 88 Y CA -1.089 56.891 58.100 -0.198 0.000 1.114 88 Y CB 1.325 39.698 38.460 -0.144 0.000 1.182 88 Y HN 0.409 nan 8.280 nan 0.000 0.463 89 R N 3.289 123.592 120.500 -0.328 0.000 2.312 89 R HA 0.434 4.695 4.340 -0.131 0.000 0.311 89 R C -1.061 175.141 176.300 -0.163 0.000 1.004 89 R CA -1.043 54.846 56.100 -0.352 0.000 0.902 89 R CB 0.715 30.545 30.300 -0.783 0.000 1.073 89 R HN 0.710 nan 8.270 nan 0.000 0.457 90 L N 5.844 127.061 121.223 -0.010 0.000 2.513 90 L HA 0.070 4.332 4.340 -0.131 0.000 0.272 90 L C 0.433 177.248 176.870 -0.091 0.000 1.187 90 L CA 0.907 55.598 54.840 -0.247 0.000 0.895 90 L CB 0.616 42.402 42.059 -0.455 0.000 1.147 90 L HN 0.870 nan 8.230 nan 0.000 0.483 91 I N 2.538 123.111 120.570 0.006 0.000 3.883 91 I HA 0.186 4.277 4.170 -0.131 0.000 0.305 91 I C -0.320 175.891 176.117 0.156 0.000 1.247 91 I CA 0.068 61.475 61.300 0.178 0.000 1.350 91 I CB 0.279 38.441 38.000 0.271 0.000 1.194 91 I HN 0.899 nan 8.210 nan 0.000 0.441 92 Q N 0.488 120.342 119.800 0.089 0.000 2.776 92 Q HA 0.375 4.636 4.340 -0.131 0.000 0.289 92 Q C -1.341 174.763 176.000 0.174 0.000 0.912 92 Q CA -0.805 55.099 55.803 0.169 0.000 0.789 92 Q CB 1.269 30.047 28.738 0.067 0.000 1.498 92 Q HN 0.149 nan 8.270 nan 0.000 0.408 93 F N -0.958 119.088 119.950 0.160 0.000 2.601 93 F HA 0.922 5.376 4.527 -0.123 0.000 0.309 93 F C -1.088 174.705 175.800 -0.012 0.000 1.089 93 F CA -0.546 57.451 58.000 -0.005 0.000 0.940 93 F CB 1.924 40.894 39.000 -0.050 0.000 1.273 93 F HN 0.898 nan 8.300 nan 0.000 0.450 94 H N -0.177 118.961 119.070 0.113 0.000 2.933 94 H HA 0.635 5.116 4.556 -0.125 0.000 0.310 94 H C -2.235 172.879 175.328 -0.356 0.000 1.351 94 H CA -1.120 54.844 56.048 -0.140 0.000 1.137 94 H CB 1.749 31.427 29.762 -0.140 0.000 1.853 94 H HN 0.636 nan 8.280 nan 0.000 0.539 95 F N 0.046 119.942 119.950 -0.091 0.000 2.598 95 F HA 0.456 4.901 4.527 -0.138 0.000 0.327 95 F C 0.291 176.069 175.800 -0.036 0.000 1.057 95 F CA -0.666 57.385 58.000 0.085 0.000 0.957 95 F CB 1.736 41.003 39.000 0.444 0.000 1.278 95 F HN 0.402 nan 8.300 nan 0.000 0.484 96 H N 0.206 119.569 119.070 0.488 0.000 2.538 96 H HA 0.378 4.857 4.556 -0.128 0.000 0.353 96 H C -1.419 174.214 175.328 0.509 0.000 1.109 96 H CA -0.925 55.328 56.048 0.341 0.000 1.192 96 H CB 1.951 31.869 29.762 0.260 0.000 1.555 96 H HN 0.828 nan 8.280 nan 0.000 0.518 97 W N 1.390 122.941 121.300 0.419 0.000 3.062 97 W HA 0.686 5.256 4.660 -0.149 0.000 0.336 97 W C -0.702 176.013 176.519 0.327 0.000 1.224 97 W CA -1.348 56.186 57.345 0.316 0.000 1.159 97 W CB 0.593 30.247 29.460 0.322 0.000 1.454 97 W HN 0.694 nan 8.180 nan 0.000 0.569 98 G N -0.183 108.878 108.800 0.436 0.000 2.613 98 G HA2 0.419 4.300 3.960 -0.131 0.000 0.303 98 G HA3 0.419 4.300 3.960 -0.131 0.000 0.303 98 G C 0.239 175.367 174.900 0.379 0.000 1.312 98 G CA -0.414 44.910 45.100 0.374 0.000 1.036 98 G HN 0.916 nan 8.290 nan 0.000 0.513 99 S N -1.567 114.314 115.700 0.303 0.000 2.501 99 S HA 0.313 4.704 4.470 -0.131 0.000 0.220 99 S C 0.629 175.339 174.600 0.183 0.000 0.997 99 S CA 0.010 58.355 58.200 0.241 0.000 0.919 99 S CB -0.272 63.050 63.200 0.204 0.000 0.778 99 S HN 0.306 nan 8.310 nan 0.000 0.523 100 L N 0.695 122.018 121.223 0.168 0.000 2.376 100 L HA 0.483 4.745 4.340 -0.131 0.000 0.258 100 L C -0.106 176.818 176.870 0.090 0.000 1.013 100 L CA -0.938 53.968 54.840 0.111 0.000 0.822 100 L CB 1.609 43.723 42.059 0.092 0.000 1.388 100 L HN -0.175 nan 8.230 nan 0.000 0.413 101 D N 1.281 121.715 120.400 0.057 0.000 2.263 101 D HA -0.099 4.463 4.640 -0.131 0.000 0.208 101 D C 1.742 178.048 176.300 0.010 0.000 0.971 101 D CA 1.373 55.396 54.000 0.037 0.000 0.867 101 D CB 0.065 40.877 40.800 0.020 0.000 0.929 101 D HN 0.834 nan 8.370 nan 0.000 0.492 102 G N 0.039 108.839 108.800 0.000 0.000 2.848 102 G HA2 -0.054 3.828 3.960 -0.131 0.000 0.208 102 G HA3 -0.054 3.828 3.960 -0.131 0.000 0.208 102 G C 0.510 175.362 174.900 -0.080 0.000 1.152 102 G CA 0.117 45.192 45.100 -0.040 0.000 0.789 102 G HN 0.386 nan 8.290 nan 0.000 0.531 103 Q N -3.589 116.167 119.800 -0.074 0.000 2.590 103 Q HA 0.595 4.856 4.340 -0.131 0.000 0.295 103 Q C 0.095 175.946 176.000 -0.249 0.000 0.973 103 Q CA -0.502 55.164 55.803 -0.229 0.000 0.768 103 Q CB 1.422 30.086 28.738 -0.123 0.000 1.479 103 Q HN 0.385 nan 8.270 nan 0.000 0.419 104 G N 0.526 108.910 108.800 -0.693 0.000 3.345 104 G HA2 -0.164 3.717 3.960 -0.131 0.000 0.199 104 G HA3 -0.164 3.717 3.960 -0.131 0.000 0.199 104 G C 0.081 174.798 174.900 -0.306 0.000 1.057 104 G CA 0.090 44.941 45.100 -0.417 0.000 0.865 104 G HN 1.148 nan 8.290 nan 0.000 0.449 105 S N 0.466 116.049 115.700 -0.196 0.000 2.603 105 S HA 0.604 4.996 4.470 -0.131 0.000 0.268 105 S C 0.824 175.433 174.600 0.015 0.000 1.317 105 S CA 0.655 58.920 58.200 0.108 0.000 1.012 105 S CB 2.065 65.484 63.200 0.365 0.000 0.926 105 S HN 0.386 nan 8.310 nan 0.000 0.539 106 E N 0.456 120.778 120.200 0.205 0.000 2.110 106 E HA 0.056 4.327 4.350 -0.131 0.000 0.193 106 E C -0.100 176.525 176.600 0.042 0.000 0.950 106 E CA 0.387 56.867 56.400 0.134 0.000 0.840 106 E CB -0.145 29.592 29.700 0.062 0.000 0.809 106 E HN 0.765 nan 8.360 nan 0.000 0.465 107 H N 0.668 119.883 119.070 0.241 0.000 2.615 107 H HA 0.154 4.631 4.556 -0.131 0.000 0.363 107 H C 0.049 175.543 175.328 0.277 0.000 1.148 107 H CA 0.447 56.633 56.048 0.231 0.000 1.401 107 H CB 0.996 30.942 29.762 0.307 0.000 1.461 107 H HN 0.017 nan 8.280 nan 0.000 0.588 108 T N -1.120 113.558 114.554 0.207 0.000 2.916 108 T HA 0.611 4.883 4.350 -0.131 0.000 0.292 108 T C -0.900 173.772 174.700 -0.045 0.000 1.055 108 T CA -1.018 61.093 62.100 0.017 0.000 1.009 108 T CB 1.248 70.081 68.868 -0.059 0.000 1.118 108 T HN 0.270 nan 8.240 nan 0.000 0.497 109 V N 2.283 122.107 119.914 -0.151 0.000 2.376 109 V HA 0.357 4.399 4.120 -0.131 0.000 0.287 109 V C -0.526 175.471 176.094 -0.161 0.000 1.015 109 V CA -0.652 61.539 62.300 -0.182 0.000 0.834 109 V CB 0.758 32.510 31.823 -0.119 0.000 1.001 109 V HN 1.111 nan 8.190 nan 0.000 0.428 110 D N 4.843 125.151 120.400 -0.152 0.000 2.708 110 D HA -0.177 4.385 4.640 -0.131 0.000 0.236 110 D C 1.040 177.285 176.300 -0.092 0.000 1.146 110 D CA 0.906 54.848 54.000 -0.097 0.000 0.662 110 D CB -0.452 40.311 40.800 -0.061 0.000 1.059 110 D HN 0.803 nan 8.370 nan 0.000 0.428 111 K N -2.686 117.653 120.400 -0.102 0.000 3.547 111 K HA -0.260 3.981 4.320 -0.131 0.000 0.309 111 K C 0.555 177.076 176.600 -0.133 0.000 1.324 111 K CA 1.321 57.551 56.287 -0.096 0.000 0.988 111 K CB -1.389 31.070 32.500 -0.069 0.000 1.261 111 K HN 0.613 nan 8.250 nan 0.000 0.444 112 K N 2.343 122.634 120.400 -0.183 0.000 2.322 112 K HA 0.133 4.374 4.320 -0.131 0.000 0.283 112 K C -0.474 175.923 176.600 -0.340 0.000 1.042 112 K CA 0.088 56.207 56.287 -0.279 0.000 0.958 112 K CB 0.506 32.783 32.500 -0.371 0.000 0.984 112 K HN -0.021 nan 8.250 nan 0.000 0.473 113 K N 3.607 123.808 120.400 -0.331 0.000 2.185 113 K HA 0.190 4.431 4.320 -0.131 0.000 0.269 113 K C -0.935 175.454 176.600 -0.350 0.000 0.987 113 K CA -0.621 55.483 56.287 -0.305 0.000 0.865 113 K CB 0.935 33.252 32.500 -0.306 0.000 1.090 113 K HN 0.392 nan 8.250 nan 0.000 0.450 114 Y N 0.121 120.302 120.300 -0.199 0.000 2.392 114 Y HA 0.158 4.629 4.550 -0.132 0.000 0.323 114 Y C 1.461 177.333 175.900 -0.046 0.000 1.291 114 Y CA -0.035 58.003 58.100 -0.104 0.000 1.345 114 Y CB 1.109 39.546 38.460 -0.038 0.000 1.320 114 Y HN 0.747 nan 8.280 nan 0.000 0.518 115 A N 1.025 123.962 122.820 0.194 0.000 2.019 115 A HA 0.321 4.562 4.320 -0.131 0.000 0.219 115 A C 0.789 178.492 177.584 0.198 0.000 1.164 115 A CA 1.697 53.813 52.037 0.133 0.000 0.644 115 A CB -0.560 18.502 19.000 0.103 0.000 0.805 115 A HN 0.772 nan 8.150 nan 0.000 0.449 116 A N -1.901 121.085 122.820 0.277 0.000 2.540 116 A HA 0.662 4.903 4.320 -0.131 0.000 0.291 116 A C -1.055 176.771 177.584 0.403 0.000 1.083 116 A CA -0.188 52.072 52.037 0.372 0.000 0.650 116 A CB 0.652 19.892 19.000 0.401 0.000 1.292 116 A HN 0.221 nan 8.150 nan 0.000 0.435 117 E N -0.108 120.346 120.200 0.423 0.000 2.291 117 E HA 0.502 4.773 4.350 -0.131 0.000 0.276 117 E C -2.050 174.620 176.600 0.116 0.000 0.896 117 E CA -0.627 55.936 56.400 0.272 0.000 0.774 117 E CB 1.780 31.632 29.700 0.255 0.000 1.227 117 E HN 0.788 nan 8.360 nan 0.000 0.413 118 L N 4.511 125.730 121.223 -0.006 0.000 2.289 118 L HA 0.435 4.697 4.340 -0.131 0.000 0.285 118 L C -1.448 175.315 176.870 -0.179 0.000 1.049 118 L CA -0.061 54.577 54.840 -0.337 0.000 0.804 118 L CB 0.986 42.847 42.059 -0.331 0.000 1.195 118 L HN 0.626 nan 8.230 nan 0.000 0.428 119 H N 5.549 124.423 119.070 -0.327 0.000 2.708 119 H HA 0.439 4.916 4.556 -0.132 0.000 0.320 119 H C -1.060 174.135 175.328 -0.222 0.000 0.991 119 H CA -0.854 55.074 56.048 -0.201 0.000 1.243 119 H CB 1.273 30.925 29.762 -0.183 0.000 1.446 119 H HN 0.489 nan 8.280 nan 0.000 0.502 120 L N 4.610 125.857 121.223 0.040 0.000 2.255 120 L HA 0.232 4.493 4.340 -0.131 0.000 0.289 120 L C -0.319 176.503 176.870 -0.080 0.000 1.046 120 L CA -0.606 54.235 54.840 0.002 0.000 0.816 120 L CB 0.912 43.017 42.059 0.077 0.000 1.197 120 L HN 0.358 nan 8.230 nan 0.000 0.427 121 V N 3.039 122.878 119.914 -0.126 0.000 2.432 121 V HA 0.325 4.366 4.120 -0.131 0.000 0.275 121 V C -0.399 175.607 176.094 -0.146 0.000 1.043 121 V CA -0.574 61.713 62.300 -0.021 0.000 0.925 121 V CB 0.732 32.641 31.823 0.143 0.000 0.985 121 V HN 0.633 nan 8.190 nan 0.000 0.466 122 H N 3.526 122.686 119.070 0.150 0.000 2.690 122 H HA 0.622 5.101 4.556 -0.128 0.000 0.368 122 H C -0.706 174.846 175.328 0.374 0.000 1.150 122 H CA -0.704 55.454 56.048 0.184 0.000 1.174 122 H CB 1.492 31.311 29.762 0.093 0.000 1.684 122 H HN 0.776 nan 8.280 nan 0.000 0.538 123 W N 1.185 122.716 121.300 0.385 0.000 2.689 123 W HA 0.430 5.011 4.660 -0.131 0.000 0.340 123 W C -0.576 175.978 176.519 0.058 0.000 1.060 123 W CA -0.939 56.580 57.345 0.289 0.000 1.218 123 W CB 0.845 30.480 29.460 0.292 0.000 1.410 123 W HN 0.454 nan 8.180 nan 0.000 0.528 124 N N 3.153 121.856 118.700 0.005 0.000 2.438 124 N HA -0.022 4.640 4.740 -0.131 0.000 0.267 124 N C 0.655 176.062 175.510 -0.173 0.000 1.222 124 N CA 0.595 53.283 53.050 -0.603 0.000 0.930 124 N CB 0.841 39.002 38.487 -0.544 0.000 1.083 124 N HN 0.536 nan 8.380 nan 0.000 0.476 128 Y N 1.714 122.058 120.300 0.073 0.000 2.468 128 Y HA 0.395 4.866 4.550 -0.131 0.000 0.268 128 Y C 1.825 177.772 175.900 0.078 0.000 1.177 128 Y CA 0.307 58.445 58.100 0.062 0.000 1.265 128 Y CB 0.868 39.348 38.460 0.033 0.000 1.103 128 Y HN 0.459 nan 8.280 nan 0.000 0.522 129 G N 0.689 109.653 108.800 0.273 0.000 2.708 129 G HA2 -0.362 3.520 3.960 -0.131 0.000 0.229 129 G HA3 -0.362 3.520 3.960 -0.131 0.000 0.229 129 G C 0.001 174.948 174.900 0.078 0.000 1.236 129 G CA 0.778 46.002 45.100 0.206 0.000 0.749 129 G HN 0.514 nan 8.290 nan 0.000 0.515 130 D N -2.035 118.239 120.400 -0.209 0.000 2.643 130 D HA 0.578 5.139 4.640 -0.131 0.000 0.283 130 D C 0.574 176.363 176.300 -0.852 0.000 1.242 130 D CA -0.275 53.267 54.000 -0.764 0.000 0.863 130 D CB -0.014 40.572 40.800 -0.358 0.000 1.382 130 D HN 0.267 nan 8.370 nan 0.000 0.444 131 F N 0.822 120.042 119.950 -1.217 0.000 2.134 131 F HA 0.086 4.537 4.527 -0.127 0.000 0.299 131 F C 2.164 177.767 175.800 -0.329 0.000 1.097 131 F CA 2.390 59.934 58.000 -0.761 0.000 1.264 131 F CB -0.441 38.185 39.000 -0.624 0.000 1.001 131 F HN 0.516 nan 8.300 nan 0.000 0.479 132 G N 0.442 109.121 108.800 -0.202 0.000 2.442 132 G HA2 -0.241 3.641 3.960 -0.131 0.000 0.219 132 G HA3 -0.241 3.641 3.960 -0.131 0.000 0.219 132 G C 1.749 176.503 174.900 -0.243 0.000 1.141 132 G CA 0.768 45.757 45.100 -0.185 0.000 0.763 132 G HN 0.218 nan 8.290 nan 0.000 0.554 133 K N 0.775 121.046 120.400 -0.215 0.000 2.167 133 K HA 0.184 4.426 4.320 -0.131 0.000 0.203 133 K C 2.855 179.288 176.600 -0.278 0.000 1.052 133 K CA 0.935 57.109 56.287 -0.188 0.000 0.956 133 K CB -0.544 31.902 32.500 -0.090 0.000 0.735 133 K HN 0.259 nan 8.250 nan 0.000 0.451 134 A N 1.748 124.419 122.820 -0.249 0.000 1.902 134 A HA -0.131 4.110 4.320 -0.131 0.000 0.217 134 A C 2.297 179.683 177.584 -0.329 0.000 1.181 134 A CA 1.910 53.821 52.037 -0.210 0.000 0.623 134 A CB -0.839 18.191 19.000 0.050 0.000 0.818 134 A HN 0.160 nan 8.150 nan 0.000 0.443 135 V N -2.517 117.127 119.914 -0.451 0.000 3.078 135 V HA -0.172 3.869 4.120 -0.131 0.000 0.265 135 V C 1.519 177.455 176.094 -0.264 0.000 1.122 135 V CA 1.932 63.999 62.300 -0.389 0.000 1.141 135 V CB -1.063 30.465 31.823 -0.493 0.000 0.735 135 V HN 0.639 nan 8.190 nan 0.000 0.498 136 Q N 0.043 119.677 119.800 -0.278 0.000 2.320 136 Q HA 0.211 4.473 4.340 -0.131 0.000 0.201 136 Q C -0.087 175.763 176.000 -0.249 0.000 0.910 136 Q CA 0.038 55.709 55.803 -0.221 0.000 0.946 136 Q CB 0.310 28.929 28.738 -0.198 0.000 1.062 136 Q HN 0.648 nan 8.270 nan 0.000 0.503 137 Q N 0.349 119.956 119.800 -0.322 0.000 2.342 137 Q HA 0.209 4.470 4.340 -0.131 0.000 0.267 137 Q C -1.898 174.019 176.000 -0.139 0.000 1.038 137 Q CA -2.312 53.294 55.803 -0.327 0.000 0.832 137 Q CB 1.312 29.589 28.738 -0.768 0.000 1.323 137 Q HN -0.092 nan 8.270 nan 0.000 0.448 138 P HA -0.160 nan 4.420 nan 0.000 0.218 138 P C 0.109 177.436 177.300 0.045 0.000 1.148 138 P CA 1.444 64.545 63.100 0.001 0.000 0.822 138 P CB 0.379 32.091 31.700 0.020 0.000 0.784 139 D N -1.379 119.085 120.400 0.106 0.000 2.670 139 D HA 0.156 4.717 4.640 -0.131 0.000 0.255 139 D C 1.535 178.032 176.300 0.330 0.000 1.286 139 D CA -0.528 53.593 54.000 0.201 0.000 0.830 139 D CB -0.892 40.041 40.800 0.222 0.000 1.065 139 D HN 0.029 nan 8.370 nan 0.000 0.486 140 G N 0.147 109.068 108.800 0.201 0.000 2.430 140 G HA2 0.109 3.991 3.960 -0.131 0.000 0.216 140 G HA3 0.109 3.991 3.960 -0.131 0.000 0.216 140 G C 0.616 175.706 174.900 0.316 0.000 1.146 140 G CA 0.205 45.443 45.100 0.230 0.000 0.793 140 G HN 0.297 nan 8.290 nan 0.000 0.537 141 L N 0.242 121.616 121.223 0.252 0.000 2.362 141 L HA 0.714 4.976 4.340 -0.131 0.000 0.271 141 L C -0.594 176.321 176.870 0.074 0.000 1.002 141 L CA -1.053 53.933 54.840 0.243 0.000 0.818 141 L CB 2.394 44.491 42.059 0.064 0.000 1.298 141 L HN 0.042 nan 8.230 nan 0.000 0.420 142 A N 2.850 125.652 122.820 -0.031 0.000 2.319 142 A HA 0.741 4.982 4.320 -0.131 0.000 0.310 142 A C -0.889 176.553 177.584 -0.237 0.000 1.152 142 A CA -0.461 51.331 52.037 -0.409 0.000 0.783 142 A CB 1.441 19.898 19.000 -0.906 0.000 1.184 142 A HN 0.370 nan 8.150 nan 0.000 0.474 143 V N 3.520 123.142 119.914 -0.487 0.000 2.384 143 V HA 0.349 4.391 4.120 -0.131 0.000 0.287 143 V C -0.486 175.424 176.094 -0.307 0.000 1.020 143 V CA -0.522 61.495 62.300 -0.473 0.000 0.850 143 V CB 1.297 32.433 31.823 -1.146 0.000 0.987 143 V HN 0.803 nan 8.190 nan 0.000 0.436 144 L N 5.297 126.492 121.223 -0.046 0.000 2.260 144 L HA 0.780 5.041 4.340 -0.131 0.000 0.289 144 L C 0.589 177.523 176.870 0.106 0.000 1.057 144 L CA 0.406 55.247 54.840 0.002 0.000 0.811 144 L CB 0.739 42.823 42.059 0.042 0.000 1.184 144 L HN 0.705 nan 8.230 nan 0.000 0.429 145 G N 6.339 115.231 108.800 0.153 0.000 2.356 145 G HA2 0.641 4.522 3.960 -0.131 0.000 0.322 145 G HA3 0.641 4.522 3.960 -0.131 0.000 0.322 145 G C -0.915 173.942 174.900 -0.071 0.000 1.125 145 G CA -0.450 44.773 45.100 0.206 0.000 0.885 145 G HN 0.599 nan 8.290 nan 0.000 0.467 146 I N 1.542 122.046 120.570 -0.110 0.000 2.499 146 I HA 0.291 4.383 4.170 -0.131 0.000 0.288 146 I C -0.851 175.161 176.117 -0.175 0.000 1.048 146 I CA -0.644 60.556 61.300 -0.166 0.000 1.062 146 I CB 2.103 40.077 38.000 -0.042 0.000 1.238 146 I HN 0.247 nan 8.210 nan 0.000 0.426 147 F N 5.897 125.808 119.950 -0.064 0.000 2.418 147 F HA 0.398 4.846 4.527 -0.131 0.000 0.341 147 F C -0.021 175.692 175.800 -0.144 0.000 1.120 147 F CA -0.337 57.531 58.000 -0.220 0.000 1.232 147 F CB 0.599 39.087 39.000 -0.854 0.000 1.175 147 F HN 0.152 nan 8.300 nan 0.000 0.569 148 L N 3.122 124.461 121.223 0.193 0.000 2.341 148 L HA 0.475 4.736 4.340 -0.131 0.000 0.278 148 L C -0.402 176.592 176.870 0.206 0.000 1.005 148 L CA -0.698 54.242 54.840 0.166 0.000 0.818 148 L CB 1.818 43.982 42.059 0.175 0.000 1.259 148 L HN 0.612 nan 8.230 nan 0.000 0.418 149 K N 1.749 122.251 120.400 0.171 0.000 2.340 149 K HA 0.814 5.056 4.320 -0.131 0.000 0.244 149 K C -1.279 175.372 176.600 0.085 0.000 0.973 149 K CA -0.930 55.471 56.287 0.191 0.000 0.828 149 K CB 2.055 34.700 32.500 0.243 0.000 1.226 149 K HN 0.162 nan 8.250 nan 0.000 0.437 150 V N 1.752 121.699 119.914 0.056 0.000 2.461 150 V HA 0.501 4.542 4.120 -0.131 0.000 0.275 150 V C 0.559 176.663 176.094 0.016 0.000 1.047 150 V CA 0.722 63.031 62.300 0.014 0.000 0.955 150 V CB 0.279 32.103 31.823 0.001 0.000 0.988 150 V HN 1.106 nan 8.190 nan 0.000 0.471 151 G N 3.599 112.402 108.800 0.006 0.000 2.927 151 G HA2 0.195 4.077 3.960 -0.131 0.000 0.111 151 G HA3 0.195 4.077 3.960 -0.131 0.000 0.111 151 G C -0.272 174.629 174.900 0.001 0.000 1.198 151 G CA -0.121 44.984 45.100 0.008 0.000 1.382 151 G HN 0.547 nan 8.290 nan 0.000 0.663 152 S N 0.851 116.555 115.700 0.006 0.000 2.585 152 S HA 0.599 4.991 4.470 -0.131 0.000 0.273 152 S C 0.688 175.288 174.600 0.001 0.000 1.339 152 S CA 0.221 58.423 58.200 0.004 0.000 1.028 152 S CB 1.274 64.480 63.200 0.009 0.000 0.906 152 S HN 1.197 nan 8.310 nan 0.000 0.528 153 A N 1.774 124.593 122.820 -0.001 0.000 2.386 153 A HA 0.429 4.670 4.320 -0.131 0.000 0.248 153 A C 0.170 177.761 177.584 0.012 0.000 1.082 153 A CA -0.205 51.830 52.037 -0.003 0.000 0.789 153 A CB 0.062 19.061 19.000 -0.002 0.000 1.025 153 A HN 0.576 nan 8.150 nan 0.000 0.490 154 K N 2.461 122.873 120.400 0.019 0.000 2.299 154 K HA 0.444 4.685 4.320 -0.131 0.000 0.268 154 K C -2.271 174.368 176.600 0.064 0.000 1.075 154 K CA -2.217 54.098 56.287 0.045 0.000 0.936 154 K CB 1.010 33.547 32.500 0.062 0.000 1.228 154 K HN 0.284 nan 8.250 nan 0.000 0.454 155 P HA -0.171 nan 4.420 nan 0.000 0.216 155 P C 0.880 178.241 177.300 0.102 0.000 1.157 155 P CA 1.414 64.552 63.100 0.064 0.000 0.880 155 P CB 0.235 31.961 31.700 0.044 0.000 0.791 156 G N -1.087 107.779 108.800 0.111 0.000 2.625 156 G HA2 -0.173 3.709 3.960 -0.131 0.000 0.214 156 G HA3 -0.173 3.709 3.960 -0.131 0.000 0.214 156 G C 1.270 176.369 174.900 0.332 0.000 1.132 156 G CA 0.190 45.385 45.100 0.158 0.000 0.782 156 G HN 0.251 nan 8.290 nan 0.000 0.538 157 L N -0.565 120.826 121.223 0.280 0.000 2.513 157 L HA 0.332 4.593 4.340 -0.131 0.000 0.222 157 L C 2.448 179.472 176.870 0.257 0.000 1.096 157 L CA 0.883 55.919 54.840 0.327 0.000 0.857 157 L CB 0.094 42.281 42.059 0.214 0.000 1.026 157 L HN 0.146 nan 8.230 nan 0.000 0.469 158 Q N 0.666 120.581 119.800 0.192 0.000 2.152 158 Q HA -0.292 3.970 4.340 -0.131 0.000 0.206 158 Q C 2.229 178.328 176.000 0.165 0.000 0.985 158 Q CA 2.186 58.070 55.803 0.135 0.000 0.863 158 Q CB -0.265 28.532 28.738 0.098 0.000 0.904 158 Q HN 0.541 nan 8.270 nan 0.000 0.422 159 K N -1.038 119.522 120.400 0.268 0.000 2.103 159 K HA -0.131 4.110 4.320 -0.131 0.000 0.207 159 K C 1.752 178.553 176.600 0.336 0.000 1.048 159 K CA 1.460 57.938 56.287 0.318 0.000 0.930 159 K CB -0.013 32.753 32.500 0.444 0.000 0.716 159 K HN 0.155 nan 8.250 nan 0.000 0.444 160 V N 0.450 120.517 119.914 0.255 0.000 2.379 160 V HA -0.197 3.844 4.120 -0.131 0.000 0.245 160 V C 2.272 178.239 176.094 -0.212 0.000 1.044 160 V CA 1.366 63.617 62.300 -0.082 0.000 1.036 160 V CB -0.051 31.750 31.823 -0.036 0.000 0.664 160 V HN 0.151 nan 8.190 nan 0.000 0.453 161 V N 0.323 120.206 119.914 -0.052 0.000 2.392 161 V HA -0.264 3.777 4.120 -0.131 0.000 0.249 161 V C 2.217 178.247 176.094 -0.106 0.000 1.059 161 V CA 2.141 64.394 62.300 -0.077 0.000 1.051 161 V CB -0.707 31.125 31.823 0.015 0.000 0.658 161 V HN 0.589 nan 8.190 nan 0.000 0.455 162 D N 0.326 120.704 120.400 -0.037 0.000 2.263 162 D HA -0.103 4.459 4.640 -0.131 0.000 0.208 162 D C 1.908 178.170 176.300 -0.063 0.000 0.971 162 D CA 1.718 55.702 54.000 -0.026 0.000 0.867 162 D CB 0.042 40.863 40.800 0.033 0.000 0.929 162 D HN 0.587 nan 8.370 nan 0.000 0.492 163 V N -1.974 117.866 119.914 -0.123 0.000 3.650 163 V HA 0.110 4.152 4.120 -0.131 0.000 0.271 163 V C 2.217 178.145 176.094 -0.277 0.000 1.281 163 V CA 0.107 62.306 62.300 -0.169 0.000 1.120 163 V CB -0.576 31.137 31.823 -0.183 0.000 0.856 163 V HN 0.024 nan 8.190 nan 0.000 0.443 164 L N 0.166 121.179 121.223 -0.350 0.000 2.127 164 L HA -0.126 4.136 4.340 -0.131 0.000 0.211 164 L C 2.446 179.168 176.870 -0.247 0.000 1.089 164 L CA 1.870 56.469 54.840 -0.401 0.000 0.757 164 L CB -0.795 40.987 42.059 -0.462 0.000 0.899 164 L HN 0.328 nan 8.230 nan 0.000 0.434 165 D N -0.153 120.143 120.400 -0.173 0.000 2.218 165 D HA -0.138 4.423 4.640 -0.131 0.000 0.204 165 D C 2.261 178.496 176.300 -0.108 0.000 0.976 165 D CA 1.736 55.666 54.000 -0.118 0.000 0.853 165 D CB 0.070 40.820 40.800 -0.084 0.000 0.939 165 D HN 0.406 nan 8.370 nan 0.000 0.481 166 S N 0.342 115.969 115.700 -0.121 0.000 2.562 166 S HA -0.019 4.373 4.470 -0.131 0.000 0.221 166 S C 1.473 176.007 174.600 -0.111 0.000 0.975 166 S CA -0.147 57.992 58.200 -0.100 0.000 0.918 166 S CB -0.415 62.732 63.200 -0.087 0.000 0.772 166 S HN 0.441 nan 8.310 nan 0.000 0.531 167 I N -2.511 117.972 120.570 -0.146 0.000 3.007 167 I HA 0.492 4.584 4.170 -0.131 0.000 0.333 167 I C 0.936 176.979 176.117 -0.123 0.000 1.489 167 I CA -0.766 60.452 61.300 -0.136 0.000 0.906 167 I CB 0.456 38.352 38.000 -0.173 0.000 1.702 167 I HN -0.050 nan 8.210 nan 0.000 0.548 168 K N 1.826 122.164 120.400 -0.104 0.000 2.103 168 K HA -0.076 4.166 4.320 -0.131 0.000 0.207 168 K C 0.778 177.341 176.600 -0.062 0.000 1.048 168 K CA 2.023 58.260 56.287 -0.084 0.000 0.930 168 K CB 0.050 32.510 32.500 -0.066 0.000 0.716 168 K HN 0.709 nan 8.250 nan 0.000 0.444 169 T N -1.430 113.089 114.554 -0.058 0.000 2.950 169 T HA 0.232 4.504 4.350 -0.131 0.000 0.288 169 T C -0.563 174.100 174.700 -0.062 0.000 1.035 169 T CA -1.110 60.959 62.100 -0.051 0.000 1.028 169 T CB 1.839 70.680 68.868 -0.044 0.000 1.109 169 T HN 0.092 nan 8.240 nan 0.000 0.514 170 K N 0.130 120.486 120.400 -0.074 0.000 2.484 170 K HA 0.302 4.544 4.320 -0.131 0.000 0.280 170 K C 1.369 177.913 176.600 -0.093 0.000 1.013 170 K CA 1.242 57.463 56.287 -0.110 0.000 1.029 170 K CB -0.618 31.782 32.500 -0.168 0.000 0.902 170 K HN 1.105 nan 8.250 nan 0.000 0.481 171 G N 3.077 111.825 108.800 -0.086 0.000 2.234 171 G HA2 -0.189 3.692 3.960 -0.131 0.000 0.235 171 G HA3 -0.189 3.692 3.960 -0.131 0.000 0.235 171 G C -0.360 174.508 174.900 -0.053 0.000 0.997 171 G CA -0.226 44.835 45.100 -0.065 0.000 0.623 171 G HN 0.539 nan 8.290 nan 0.000 0.514 172 K N 1.582 121.947 120.400 -0.058 0.000 2.249 172 K HA 0.625 4.867 4.320 -0.131 0.000 0.280 172 K C 0.455 177.016 176.600 -0.065 0.000 1.033 172 K CA 0.556 56.808 56.287 -0.059 0.000 0.946 172 K CB 1.496 33.957 32.500 -0.066 0.000 1.005 172 K HN 0.813 nan 8.250 nan 0.000 0.469 173 S N -0.039 115.624 115.700 -0.062 0.000 2.627 173 S HA 0.886 5.277 4.470 -0.131 0.000 0.283 173 S C -1.157 173.403 174.600 -0.067 0.000 1.127 173 S CA -0.929 57.230 58.200 -0.069 0.000 0.863 173 S CB 2.242 65.411 63.200 -0.052 0.000 1.121 173 S HN 0.612 nan 8.310 nan 0.000 0.479 174 A N 0.853 123.630 122.820 -0.073 0.000 2.594 174 A HA 0.660 4.901 4.320 -0.131 0.000 0.295 174 A C -1.311 176.273 177.584 -0.001 0.000 1.071 174 A CA -0.834 51.176 52.037 -0.044 0.000 0.685 174 A CB 0.946 19.909 19.000 -0.063 0.000 1.285 174 A HN 0.823 nan 8.150 nan 0.000 0.405 175 D N 0.484 120.898 120.400 0.023 0.000 2.493 175 D HA 0.223 4.785 4.640 -0.131 0.000 0.240 175 D C -1.177 175.213 176.300 0.150 0.000 1.142 175 D CA 1.476 55.505 54.000 0.049 0.000 0.872 175 D CB 0.517 41.330 40.800 0.023 0.000 1.173 175 D HN 0.347 nan 8.370 nan 0.000 0.467 176 F N 1.992 121.884 119.950 -0.098 0.000 2.664 176 F HA 0.052 4.508 4.527 -0.119 0.000 0.353 176 F C 0.024 175.771 175.800 -0.089 0.000 1.498 176 F CA -0.558 57.378 58.000 -0.106 0.000 1.109 176 F CB 0.385 39.279 39.000 -0.177 0.000 1.728 176 F HN 0.053 nan 8.300 nan 0.000 0.580 177 T N -1.808 112.648 114.554 -0.163 0.000 2.874 177 T HA 0.335 4.606 4.350 -0.131 0.000 0.281 177 T C 0.472 175.056 174.700 -0.193 0.000 0.994 177 T CA -0.201 61.808 62.100 -0.152 0.000 1.015 177 T CB 1.125 69.947 68.868 -0.077 0.000 1.028 177 T HN 0.416 nan 8.240 nan 0.000 0.523 178 N N -1.369 117.263 118.700 -0.113 0.000 2.747 178 N HA -0.179 4.483 4.740 -0.131 0.000 0.249 178 N C -1.008 174.450 175.510 -0.088 0.000 1.107 178 N CA 0.574 53.575 53.050 -0.081 0.000 0.707 178 N CB -1.890 36.552 38.487 -0.075 0.000 1.054 178 N HN 0.656 nan 8.380 nan 0.000 0.555 179 F N 1.391 121.195 119.950 -0.242 0.000 2.404 179 F HA 0.371 4.825 4.527 -0.122 0.000 0.345 179 F C 0.211 176.059 175.800 0.080 0.000 1.110 179 F CA -1.137 56.761 58.000 -0.170 0.000 1.130 179 F CB 0.826 39.665 39.000 -0.268 0.000 1.129 179 F HN -0.038 nan 8.300 nan 0.000 0.500 180 D N 8.426 128.351 120.400 -0.791 0.000 2.396 180 D HA 0.244 4.806 4.640 -0.131 0.000 0.225 180 D C -1.755 174.185 176.300 -0.601 0.000 1.121 180 D CA -2.231 51.493 54.000 -0.460 0.000 0.853 180 D CB 1.689 42.318 40.800 -0.286 0.000 1.043 180 D HN 0.327 nan 8.370 nan 0.000 0.500 181 P HA -0.045 nan 4.420 nan 0.000 0.230 181 P C 1.013 178.344 177.300 0.051 0.000 1.158 181 P CA 0.269 63.372 63.100 0.005 0.000 0.769 181 P CB 0.472 32.134 31.700 -0.062 0.000 0.807 182 R N -0.137 120.404 120.500 0.067 0.000 2.193 182 R HA 0.001 4.263 4.340 -0.131 0.000 0.229 182 R C 2.365 178.683 176.300 0.031 0.000 1.110 182 R CA 1.194 57.355 56.100 0.103 0.000 0.988 182 R CB -0.847 29.494 30.300 0.068 0.000 0.871 182 R HN 0.235 nan 8.270 nan 0.000 0.458 183 G N 0.078 108.862 108.800 -0.026 0.000 2.848 183 G HA2 -0.050 3.832 3.960 -0.131 0.000 0.208 183 G HA3 -0.050 3.832 3.960 -0.131 0.000 0.208 183 G C 1.061 176.000 174.900 0.066 0.000 1.152 183 G CA 0.024 45.123 45.100 -0.000 0.000 0.789 183 G HN 0.170 nan 8.290 nan 0.000 0.531 184 L N 0.042 121.313 121.223 0.080 0.000 2.693 184 L HA 0.405 4.667 4.340 -0.131 0.000 0.235 184 L C 0.292 177.202 176.870 0.067 0.000 1.127 184 L CA -0.161 54.742 54.840 0.104 0.000 0.914 184 L CB 0.199 42.309 42.059 0.085 0.000 1.193 184 L HN 0.042 nan 8.230 nan 0.000 0.502 185 L N 1.699 122.953 121.223 0.052 0.000 2.334 185 L HA 0.419 4.680 4.340 -0.131 0.000 0.277 185 L C -1.902 174.977 176.870 0.015 0.000 1.075 185 L CA -1.778 53.079 54.840 0.028 0.000 0.804 185 L CB 0.761 42.829 42.059 0.016 0.000 1.174 185 L HN -0.145 nan 8.230 nan 0.000 0.438 186 P HA 0.154 nan 4.420 nan 0.000 0.277 186 P C 0.119 177.408 177.300 -0.018 0.000 1.271 186 P CA -0.479 62.619 63.100 -0.003 0.000 0.795 186 P CB 1.262 32.957 31.700 -0.009 0.000 1.101 187 E N -0.411 119.776 120.200 -0.022 0.000 2.038 187 E HA -0.093 4.178 4.350 -0.131 0.000 0.195 187 E C 0.837 177.411 176.600 -0.044 0.000 1.000 187 E CA 1.128 57.510 56.400 -0.030 0.000 0.803 187 E CB -0.205 29.477 29.700 -0.030 0.000 0.750 187 E HN 0.371 nan 8.360 nan 0.000 0.448 188 S N -0.550 115.115 115.700 -0.059 0.000 2.586 188 S HA 0.219 4.611 4.470 -0.131 0.000 0.274 188 S C 0.450 175.007 174.600 -0.072 0.000 1.281 188 S CA -0.548 57.605 58.200 -0.079 0.000 1.035 188 S CB 0.743 63.868 63.200 -0.124 0.000 0.962 188 S HN 0.199 nan 8.310 nan 0.000 0.512 189 L N 2.529 123.719 121.223 -0.054 0.000 2.769 189 L HA 0.289 4.551 4.340 -0.131 0.000 0.240 189 L C -0.080 176.821 176.870 0.052 0.000 1.163 189 L CA -0.269 54.568 54.840 -0.005 0.000 0.962 189 L CB -0.029 42.034 42.059 0.006 0.000 1.258 189 L HN 0.554 nan 8.230 nan 0.000 0.513 190 D N 1.290 121.637 120.400 -0.089 0.000 2.472 190 D HA 0.140 4.702 4.640 -0.131 0.000 0.237 190 D C -0.457 175.771 176.300 -0.119 0.000 1.141 190 D CA 0.888 54.782 54.000 -0.177 0.000 0.875 190 D CB 0.626 41.088 40.800 -0.562 0.000 1.192 190 D HN 0.117 nan 8.370 nan 0.000 0.450 191 Y N -1.413 118.845 120.300 -0.070 0.000 2.670 191 Y HA 0.587 5.059 4.550 -0.130 0.000 0.334 191 Y C -1.512 174.305 175.900 -0.138 0.000 1.185 191 Y CA -1.482 56.531 58.100 -0.144 0.000 1.053 191 Y CB 0.909 39.345 38.460 -0.041 0.000 1.298 191 Y HN 0.233 nan 8.280 nan 0.000 0.459 192 W N 0.797 122.365 121.300 0.447 0.000 2.578 192 W HA 0.637 5.217 4.660 -0.132 0.000 0.346 192 W C -0.701 176.082 176.519 0.441 0.000 1.075 192 W CA -0.764 56.780 57.345 0.331 0.000 1.233 192 W CB 2.229 31.840 29.460 0.252 0.000 1.358 192 W HN 0.713 nan 8.180 nan 0.000 0.574 193 T N 2.481 117.389 114.554 0.590 0.000 2.952 193 T HA 0.635 4.906 4.350 -0.131 0.000 0.305 193 T C -1.673 173.283 174.700 0.425 0.000 1.064 193 T CA -0.233 62.128 62.100 0.435 0.000 1.008 193 T CB 1.140 70.214 68.868 0.343 0.000 1.078 193 T HN 0.326 nan 8.240 nan 0.000 0.459 194 Y N 2.313 122.747 120.300 0.222 0.000 2.624 194 Y HA 0.778 5.249 4.550 -0.132 0.000 0.334 194 Y C -3.264 172.765 175.900 0.216 0.000 1.155 194 Y CA -2.626 55.583 58.100 0.182 0.000 1.046 194 Y CB 0.716 39.270 38.460 0.155 0.000 1.316 194 Y HN 0.384 nan 8.280 nan 0.000 0.457 195 P HA 0.476 nan 4.420 nan 0.000 0.287 195 P C -0.470 176.898 177.300 0.114 0.000 1.281 195 P CA 0.445 63.576 63.100 0.053 0.000 0.781 195 P CB 1.871 33.637 31.700 0.109 0.000 0.903 196 G N 1.936 110.804 108.800 0.114 0.000 3.003 196 G HA2 0.645 4.526 3.960 -0.131 0.000 0.243 196 G HA3 0.645 4.526 3.960 -0.131 0.000 0.243 196 G C -0.967 174.109 174.900 0.292 0.000 1.176 196 G CA -0.417 44.868 45.100 0.308 0.000 0.812 196 G HN 0.632 nan 8.290 nan 0.000 0.584 197 S N -1.292 114.658 115.700 0.416 0.000 2.667 197 S HA 0.703 5.095 4.470 -0.131 0.000 0.292 197 S C -0.306 174.517 174.600 0.372 0.000 1.126 197 S CA -0.755 57.608 58.200 0.272 0.000 0.881 197 S CB 1.094 64.395 63.200 0.169 0.000 1.132 197 S HN 0.676 nan 8.310 nan 0.000 0.492 198 L N 1.547 122.877 121.223 0.178 0.000 2.529 198 L HA 0.152 4.414 4.340 -0.131 0.000 0.287 198 L C 1.716 178.696 176.870 0.184 0.000 1.241 198 L CA 0.261 55.203 54.840 0.171 0.000 0.857 198 L CB -0.009 42.060 42.059 0.018 0.000 1.113 198 L HN 1.076 nan 8.230 nan 0.000 0.504 199 T N -3.429 111.276 114.554 0.251 0.000 3.069 199 T HA 0.111 4.383 4.350 -0.131 0.000 0.252 199 T C 0.492 175.270 174.700 0.131 0.000 1.053 199 T CA 0.140 62.376 62.100 0.227 0.000 0.964 199 T CB -0.196 68.845 68.868 0.288 0.000 1.005 199 T HN 0.746 nan 8.240 nan 0.000 0.532 200 T N -0.769 113.699 114.554 -0.142 0.000 2.907 200 T HA 0.619 4.890 4.350 -0.131 0.000 0.292 200 T C -3.434 170.607 174.700 -1.098 0.000 1.043 200 T CA -2.519 59.140 62.100 -0.736 0.000 1.003 200 T CB 1.625 70.176 68.868 -0.529 0.000 1.084 200 T HN -0.260 nan 8.240 nan 0.000 0.483 201 P HA 0.145 nan 4.420 nan 0.000 0.260 201 P C -1.861 174.694 177.300 -1.243 0.000 1.185 201 P CA -0.741 61.153 63.100 -2.010 0.000 0.763 201 P CB 0.057 29.963 31.700 -2.991 0.000 0.776 202 P HA 0.233 nan 4.420 nan 0.000 0.280 202 P C 0.067 177.029 177.300 -0.564 0.000 1.431 202 P CA -0.141 62.365 63.100 -0.990 0.000 1.058 202 P CB 0.295 31.798 31.700 -0.328 0.000 1.521 203 L N -1.786 119.150 121.223 -0.478 0.000 3.865 203 L HA -0.205 4.057 4.340 -0.131 0.000 0.408 203 L C 0.172 176.991 176.870 -0.086 0.000 1.209 203 L CA 0.131 54.837 54.840 -0.222 0.000 0.940 203 L CB -2.266 39.692 42.059 -0.168 0.000 1.971 203 L HN 0.094 nan 8.230 nan 0.000 0.899 204 L N 0.759 121.926 121.223 -0.095 0.000 2.485 204 L HA 0.019 4.280 4.340 -0.131 0.000 0.275 204 L C 1.249 178.114 176.870 -0.008 0.000 1.207 204 L CA 0.434 55.244 54.840 -0.050 0.000 0.855 204 L CB 0.179 42.189 42.059 -0.082 0.000 1.114 204 L HN 0.167 nan 8.230 nan 0.000 0.485 205 E N 2.505 122.709 120.200 0.008 0.000 2.028 205 E HA 0.086 4.358 4.350 -0.131 0.000 0.275 205 E C 0.170 176.776 176.600 0.011 0.000 1.171 205 E CA -0.241 56.181 56.400 0.037 0.000 1.186 205 E CB 0.095 29.825 29.700 0.051 0.000 1.256 205 E HN 0.723 nan 8.360 nan 0.000 0.474 206 C N -1.239 118.055 119.300 -0.010 0.000 3.386 206 C HA 0.396 4.777 4.460 -0.131 0.000 0.279 206 C C 0.416 175.384 174.990 -0.035 0.000 1.508 206 C CA -0.642 58.356 59.018 -0.034 0.000 1.801 206 C CB -0.968 26.720 27.740 -0.087 0.000 2.798 206 C HN 0.156 nan 8.230 nan 0.000 0.605 207 V N 2.344 122.226 119.914 -0.053 0.000 2.370 207 V HA 0.409 4.451 4.120 -0.131 0.000 0.283 207 V C 0.216 176.190 176.094 -0.201 0.000 1.023 207 V CA 0.429 62.608 62.300 -0.201 0.000 0.857 207 V CB 1.575 33.178 31.823 -0.366 0.000 0.985 207 V HN 0.467 nan 8.190 nan 0.000 0.443 208 T N 4.900 119.305 114.554 -0.248 0.000 2.749 208 T HA 0.284 4.555 4.350 -0.131 0.000 0.295 208 T C -0.576 173.888 174.700 -0.393 0.000 0.936 208 T CA 0.107 62.054 62.100 -0.255 0.000 1.060 208 T CB 0.174 68.908 68.868 -0.223 0.000 0.904 208 T HN 0.588 nan 8.240 nan 0.000 0.500 209 W N 3.638 124.713 121.300 -0.375 0.000 2.433 209 W HA 0.593 5.172 4.660 -0.135 0.000 0.315 209 W C -0.231 176.148 176.519 -0.233 0.000 1.087 209 W CA -0.790 56.333 57.345 -0.369 0.000 1.205 209 W CB 0.794 29.864 29.460 -0.650 0.000 1.288 209 W HN 0.463 nan 8.180 nan 0.000 0.504 210 I N 5.220 125.819 120.570 0.048 0.000 2.495 210 I HA 0.186 4.277 4.170 -0.131 0.000 0.277 210 I C -0.732 175.432 176.117 0.078 0.000 1.045 210 I CA -0.806 60.480 61.300 -0.023 0.000 1.135 210 I CB 0.667 38.461 38.000 -0.342 0.000 1.241 210 I HN -0.074 nan 8.210 nan 0.000 0.469 211 V N 6.686 126.730 119.914 0.215 0.000 2.350 211 V HA 0.334 4.375 4.120 -0.131 0.000 0.276 211 V C 0.486 176.712 176.094 0.220 0.000 1.028 211 V CA -0.575 61.814 62.300 0.147 0.000 0.860 211 V CB 1.356 33.233 31.823 0.091 0.000 0.990 211 V HN 0.491 nan 8.190 nan 0.000 0.453 212 L N 4.483 125.741 121.223 0.059 0.000 2.453 212 L HA 0.214 4.476 4.340 -0.131 0.000 0.272 212 L C 1.708 178.608 176.870 0.050 0.000 1.182 212 L CA 0.051 54.907 54.840 0.027 0.000 0.858 212 L CB 0.366 42.414 42.059 -0.019 0.000 1.120 212 L HN 0.706 nan 8.230 nan 0.000 0.474 213 K N 2.482 122.764 120.400 -0.197 0.000 2.062 213 K HA -0.094 4.147 4.320 -0.131 0.000 0.205 213 K C 0.694 177.305 176.600 0.017 0.000 1.051 213 K CA 0.869 57.005 56.287 -0.253 0.000 0.941 213 K CB 0.231 32.258 32.500 -0.787 0.000 0.719 213 K HN 0.654 nan 8.250 nan 0.000 0.440 214 E N 1.947 122.109 120.200 -0.064 0.000 2.180 214 E HA 0.159 4.430 4.350 -0.131 0.000 0.283 214 E C -2.439 174.177 176.600 0.028 0.000 1.061 214 E CA -2.508 53.882 56.400 -0.017 0.000 0.861 214 E CB 1.111 30.773 29.700 -0.062 0.000 1.056 214 E HN 0.084 nan 8.360 nan 0.000 0.407 215 P HA 0.199 nan 4.420 nan 0.000 0.278 215 P C -0.718 176.603 177.300 0.035 0.000 1.258 215 P CA -0.361 62.748 63.100 0.015 0.000 0.811 215 P CB 0.580 32.234 31.700 -0.076 0.000 1.063 216 I N -2.715 117.884 120.570 0.048 0.000 2.460 216 I HA 0.519 4.610 4.170 -0.131 0.000 0.298 216 I C -0.425 175.729 176.117 0.061 0.000 0.989 216 I CA -0.524 60.809 61.300 0.055 0.000 1.173 216 I CB 1.776 39.816 38.000 0.067 0.000 1.338 216 I HN 0.008 nan 8.210 nan 0.000 0.456 217 S N 5.103 120.832 115.700 0.049 0.000 2.523 217 S HA 0.523 4.914 4.470 -0.131 0.000 0.275 217 S C -0.026 174.587 174.600 0.021 0.000 1.281 217 S CA -0.680 57.544 58.200 0.040 0.000 1.050 217 S CB 1.241 64.461 63.200 0.032 0.000 0.937 217 S HN 0.621 nan 8.310 nan 0.000 0.492 218 V N 1.146 121.058 119.914 -0.003 0.000 2.864 218 V HA 0.839 4.881 4.120 -0.131 0.000 0.314 218 V C 0.131 176.191 176.094 -0.056 0.000 1.073 218 V CA -1.195 61.077 62.300 -0.046 0.000 0.956 218 V CB 1.645 33.396 31.823 -0.120 0.000 1.023 218 V HN 0.824 nan 8.190 nan 0.000 0.435 219 S N 1.788 117.450 115.700 -0.063 0.000 2.576 219 S HA 0.190 4.582 4.470 -0.131 0.000 0.276 219 S C 1.496 176.048 174.600 -0.080 0.000 1.339 219 S CA 0.180 58.348 58.200 -0.054 0.000 1.039 219 S CB 1.059 64.234 63.200 -0.042 0.000 0.902 219 S HN 1.981 nan 8.310 nan 0.000 0.516 220 S N 1.851 117.518 115.700 -0.055 0.000 2.392 220 S HA -0.268 4.124 4.470 -0.131 0.000 0.232 220 S C 1.340 175.898 174.600 -0.070 0.000 1.041 220 S CA 1.646 59.813 58.200 -0.056 0.000 1.026 220 S CB -0.915 62.268 63.200 -0.029 0.000 0.845 220 S HN 0.830 nan 8.310 nan 0.000 0.465 221 E N 1.573 121.737 120.200 -0.060 0.000 2.077 221 E HA -0.098 4.173 4.350 -0.131 0.000 0.193 221 E C 2.466 179.015 176.600 -0.086 0.000 0.989 221 E CA 1.529 57.895 56.400 -0.056 0.000 0.800 221 E CB -0.352 29.325 29.700 -0.038 0.000 0.746 221 E HN 0.721 nan 8.360 nan 0.000 0.452 222 Q N -0.048 119.680 119.800 -0.119 0.000 2.046 222 Q HA -0.104 4.157 4.340 -0.131 0.000 0.200 222 Q C 2.287 178.088 176.000 -0.332 0.000 0.975 222 Q CA 1.532 57.229 55.803 -0.177 0.000 0.836 222 Q CB -0.030 28.595 28.738 -0.189 0.000 0.896 222 Q HN 0.195 nan 8.270 nan 0.000 0.428 223 V N 1.159 120.842 119.914 -0.385 0.000 2.427 223 V HA -0.224 3.817 4.120 -0.131 0.000 0.248 223 V C 2.210 178.154 176.094 -0.251 0.000 1.051 223 V CA 1.097 63.097 62.300 -0.499 0.000 1.048 223 V CB -0.515 31.122 31.823 -0.309 0.000 0.666 223 V HN 0.376 nan 8.190 nan 0.000 0.456 224 L N 0.108 121.253 121.223 -0.131 0.000 2.127 224 L HA -0.166 4.095 4.340 -0.131 0.000 0.211 224 L C 2.439 179.288 176.870 -0.035 0.000 1.089 224 L CA 1.958 56.767 54.840 -0.051 0.000 0.757 224 L CB -1.070 40.969 42.059 -0.033 0.000 0.899 224 L HN 0.424 nan 8.230 nan 0.000 0.434 225 K N -1.397 118.976 120.400 -0.045 0.000 2.155 225 K HA -0.138 4.103 4.320 -0.131 0.000 0.203 225 K C 2.045 178.634 176.600 -0.018 0.000 1.052 225 K CA 0.780 57.051 56.287 -0.027 0.000 0.948 225 K CB -0.109 32.372 32.500 -0.032 0.000 0.728 225 K HN 0.057 nan 8.250 nan 0.000 0.448 226 F N 1.696 121.405 119.950 -0.401 0.000 2.134 226 F HA -0.117 4.341 4.527 -0.116 0.000 0.299 226 F C 1.980 177.552 175.800 -0.380 0.000 1.097 226 F CA 1.266 58.849 58.000 -0.694 0.000 1.264 226 F CB -0.337 37.879 39.000 -1.307 0.000 1.001 226 F HN -0.089 nan 8.300 nan 0.000 0.479 227 R N 0.022 120.540 120.500 0.031 0.000 2.339 227 R HA -0.062 4.200 4.340 -0.131 0.000 0.199 227 R C 1.591 177.963 176.300 0.120 0.000 1.018 227 R CA 0.491 56.716 56.100 0.209 0.000 1.036 227 R CB -0.210 30.201 30.300 0.185 0.000 0.899 227 R HN 0.277 nan 8.270 nan 0.000 0.473 228 K N 0.221 120.648 120.400 0.044 0.000 2.379 228 K HA 0.127 4.368 4.320 -0.131 0.000 0.194 228 K C 0.408 177.006 176.600 -0.003 0.000 1.031 228 K CA 0.055 56.349 56.287 0.012 0.000 1.037 228 K CB 0.316 32.805 32.500 -0.019 0.000 0.824 228 K HN 0.085 nan 8.250 nan 0.000 0.516 229 L N 1.377 122.605 121.223 0.008 0.000 2.476 229 L HA 0.025 4.287 4.340 -0.131 0.000 0.264 229 L C 0.123 176.973 176.870 -0.033 0.000 1.224 229 L CA 0.153 54.988 54.840 -0.008 0.000 0.821 229 L CB 0.273 42.369 42.059 0.061 0.000 1.101 229 L HN 0.147 nan 8.230 nan 0.000 0.488 230 N N -0.259 118.408 118.700 -0.055 0.000 2.269 230 N HA 0.260 4.921 4.740 -0.131 0.000 0.304 230 N C -0.070 175.406 175.510 -0.057 0.000 1.072 230 N CA -0.698 52.318 53.050 -0.058 0.000 0.802 230 N CB 1.723 40.201 38.487 -0.014 0.000 1.348 230 N HN 0.363 nan 8.380 nan 0.000 0.484 231 F N 0.643 120.584 119.950 -0.015 0.000 2.293 231 F HA -0.028 4.400 4.527 -0.166 0.000 0.297 231 F C 1.649 177.358 175.800 -0.151 0.000 1.089 231 F CA 0.317 58.264 58.000 -0.089 0.000 1.377 231 F CB -0.189 38.775 39.000 -0.061 0.000 1.051 231 F HN 0.497 nan 8.300 nan 0.000 0.511 232 N N 0.639 119.401 118.700 0.102 0.000 2.381 232 N HA 0.200 4.862 4.740 -0.131 0.000 0.254 232 N C 0.409 175.899 175.510 -0.033 0.000 1.264 232 N CA 0.242 53.296 53.050 0.006 0.000 0.942 232 N CB 0.656 39.155 38.487 0.020 0.000 1.190 232 N HN 0.087 nan 8.380 nan 0.000 0.495 233 G N -0.918 107.852 108.800 -0.050 0.000 2.477 233 G HA2 0.166 4.047 3.960 -0.131 0.000 0.304 233 G HA3 0.166 4.047 3.960 -0.131 0.000 0.304 233 G C -0.454 174.424 174.900 -0.036 0.000 1.175 233 G CA -0.614 44.454 45.100 -0.053 0.000 0.907 233 G HN 0.766 nan 8.290 nan 0.000 0.509 234 E N -0.592 119.587 120.200 -0.036 0.000 2.502 234 E HA 0.293 4.565 4.350 -0.131 0.000 0.261 234 E C 1.301 177.888 176.600 -0.023 0.000 0.974 234 E CA 0.902 57.285 56.400 -0.028 0.000 0.936 234 E CB -0.010 29.672 29.700 -0.030 0.000 0.926 234 E HN 1.195 nan 8.360 nan 0.000 0.459 235 G N 3.320 112.109 108.800 -0.017 0.000 2.148 235 G HA2 -0.281 3.600 3.960 -0.131 0.000 0.254 235 G HA3 -0.281 3.600 3.960 -0.131 0.000 0.254 235 G C -0.214 174.679 174.900 -0.011 0.000 0.981 235 G CA 0.522 45.614 45.100 -0.013 0.000 0.670 235 G HN 0.597 nan 8.290 nan 0.000 0.528 236 E N -0.036 120.158 120.200 -0.011 0.000 2.281 236 E HA 0.493 4.765 4.350 -0.131 0.000 0.262 236 E C -2.650 173.951 176.600 0.001 0.000 0.933 236 E CA -2.372 54.023 56.400 -0.008 0.000 0.809 236 E CB 1.379 31.071 29.700 -0.014 0.000 1.242 236 E HN 0.051 nan 8.360 nan 0.000 0.418 237 P HA -0.075 nan 4.420 nan 0.000 0.262 237 P C -0.771 176.544 177.300 0.025 0.000 1.182 237 P CA 0.336 63.444 63.100 0.015 0.000 0.761 237 P CB 0.335 32.045 31.700 0.016 0.000 0.795 238 E N 3.131 123.348 120.200 0.029 0.000 2.328 238 E HA -0.011 4.260 4.350 -0.131 0.000 0.265 238 E C -0.601 176.038 176.600 0.065 0.000 1.057 238 E CA -0.020 56.403 56.400 0.039 0.000 0.916 238 E CB 0.189 29.907 29.700 0.030 0.000 0.993 238 E HN 0.371 nan 8.360 nan 0.000 0.446 239 E N 5.145 125.403 120.200 0.096 0.000 2.114 239 E HA 0.217 4.488 4.350 -0.131 0.000 0.266 239 E C -0.432 176.261 176.600 0.155 0.000 0.896 239 E CA -0.546 55.952 56.400 0.163 0.000 0.750 239 E CB 1.258 31.100 29.700 0.238 0.000 1.121 239 E HN 0.516 nan 8.360 nan 0.000 0.413 240 L N 3.205 124.493 121.223 0.108 0.000 2.540 240 L HA 0.042 4.304 4.340 -0.131 0.000 0.276 240 L C 0.654 177.432 176.870 -0.153 0.000 1.212 240 L CA 0.391 55.247 54.840 0.027 0.000 0.893 240 L CB 0.180 42.282 42.059 0.072 0.000 1.138 240 L HN 0.567 nan 8.230 nan 0.000 0.491 241 M N 6.320 125.691 119.600 -0.382 0.000 2.775 241 M HA 0.320 4.722 4.480 -0.131 0.000 0.313 241 M C -0.734 175.366 176.300 -0.333 0.000 1.429 241 M CA -0.319 54.376 55.300 -1.007 0.000 1.494 241 M CB -0.116 32.112 32.600 -0.621 0.000 1.274 241 M HN 0.454 nan 8.290 nan 0.000 0.491 242 V N 0.792 120.547 119.914 -0.264 0.000 3.114 242 V HA 0.569 4.610 4.120 -0.131 0.000 0.308 242 V C -0.416 175.698 176.094 0.033 0.000 1.168 242 V CA -0.934 61.364 62.300 -0.003 0.000 1.015 242 V CB 1.952 33.895 31.823 0.200 0.000 1.050 242 V HN 0.729 nan 8.190 nan 0.000 0.433 243 D N 2.281 122.730 120.400 0.082 0.000 2.689 243 D HA -0.153 4.409 4.640 -0.131 0.000 0.237 243 D C 0.232 176.410 176.300 -0.204 0.000 1.148 243 D CA 1.363 55.470 54.000 0.179 0.000 0.656 243 D CB -0.890 40.006 40.800 0.161 0.000 1.050 243 D HN 1.069 nan 8.370 nan 0.000 0.426 244 N N 0.303 118.797 118.700 -0.343 0.000 2.758 244 N HA 0.059 4.720 4.740 -0.131 0.000 0.293 244 N C -0.132 175.033 175.510 -0.576 0.000 1.273 244 N CA -0.601 51.835 53.050 -1.023 0.000 1.022 244 N CB -0.390 37.722 38.487 -0.625 0.000 1.334 244 N HN 0.418 nan 8.380 nan 0.000 0.519 245 W N -0.375 120.753 121.300 -0.286 0.000 2.736 245 W HA 0.545 5.125 4.660 -0.133 0.000 0.335 245 W C -0.424 176.209 176.519 0.189 0.000 1.059 245 W CA -1.096 56.259 57.345 0.016 0.000 1.226 245 W CB 0.701 30.184 29.460 0.038 0.000 1.416 245 W HN -0.131 nan 8.180 nan 0.000 0.505 246 R N 3.266 123.988 120.500 0.369 0.000 2.404 246 R HA 0.434 4.696 4.340 -0.131 0.000 0.291 246 R C -2.251 174.192 176.300 0.240 0.000 1.025 246 R CA -1.395 54.811 56.100 0.177 0.000 0.991 246 R CB 1.200 31.616 30.300 0.195 0.000 1.053 246 R HN 0.118 nan 8.270 nan 0.000 0.479 247 P HA 0.093 nan 4.420 nan 0.000 0.274 247 P C -1.157 176.189 177.300 0.076 0.000 1.246 247 P CA -0.339 62.889 63.100 0.213 0.000 0.795 247 P CB 0.689 32.434 31.700 0.076 0.000 1.006 248 A N 1.815 124.669 122.820 0.058 0.000 2.531 248 A HA 0.158 4.399 4.320 -0.131 0.000 0.236 248 A C 0.199 177.759 177.584 -0.039 0.000 1.062 248 A CA 0.275 52.294 52.037 -0.030 0.000 0.760 248 A CB -0.448 18.530 19.000 -0.036 0.000 0.995 248 A HN 0.409 nan 8.150 nan 0.000 0.501 249 Q N 0.843 120.607 119.800 -0.059 0.000 2.297 249 Q HA 0.464 4.726 4.340 -0.131 0.000 0.269 249 Q C -2.546 173.426 176.000 -0.047 0.000 1.051 249 Q CA -2.153 53.624 55.803 -0.043 0.000 0.869 249 Q CB 0.278 29.004 28.738 -0.021 0.000 1.346 249 Q HN 0.469 nan 8.270 nan 0.000 0.457 250 P HA -0.061 nan 4.420 nan 0.000 0.262 250 P C 0.532 177.813 177.300 -0.032 0.000 1.182 250 P CA 0.032 63.112 63.100 -0.033 0.000 0.761 250 P CB 0.426 32.112 31.700 -0.023 0.000 0.795 251 L N 3.861 125.056 121.223 -0.048 0.000 2.156 251 L HA -0.102 4.160 4.340 -0.131 0.000 0.208 251 L C 1.000 177.864 176.870 -0.011 0.000 1.095 251 L CA 1.645 56.453 54.840 -0.054 0.000 0.770 251 L CB -0.589 41.421 42.059 -0.081 0.000 0.914 251 L HN 0.321 nan 8.230 nan 0.000 0.439 252 K N -0.657 119.738 120.400 -0.008 0.000 1.898 252 K HA -0.309 3.932 4.320 -0.131 0.000 0.256 252 K C 0.316 176.923 176.600 0.013 0.000 1.652 252 K CA 1.755 58.046 56.287 0.006 0.000 0.589 252 K CB -1.727 30.785 32.500 0.020 0.000 0.785 252 K HN 0.362 nan 8.250 nan 0.000 0.824 253 N N 2.528 121.243 118.700 0.025 0.000 3.243 253 N HA 0.129 4.790 4.740 -0.131 0.000 0.310 253 N C -0.391 175.145 175.510 0.044 0.000 1.313 253 N CA 0.211 53.279 53.050 0.029 0.000 1.204 253 N CB 0.110 38.614 38.487 0.029 0.000 1.483 253 N HN 0.160 nan 8.380 nan 0.000 0.553 254 R N -0.016 120.510 120.500 0.044 0.000 2.795 254 R HA 0.422 4.684 4.340 -0.131 0.000 0.275 254 R C -0.802 175.528 176.300 0.049 0.000 0.981 254 R CA -0.772 55.370 56.100 0.069 0.000 0.917 254 R CB 2.065 32.433 30.300 0.113 0.000 1.202 254 R HN 0.203 nan 8.270 nan 0.000 0.469 255 Q N 1.879 121.723 119.800 0.073 0.000 2.337 255 Q HA 0.449 4.711 4.340 -0.131 0.000 0.270 255 Q C -1.088 174.970 176.000 0.096 0.000 1.043 255 Q CA -0.629 55.208 55.803 0.056 0.000 0.794 255 Q CB 1.951 30.717 28.738 0.048 0.000 1.281 255 Q HN 0.507 nan 8.270 nan 0.000 0.446 256 I N 3.649 124.258 120.570 0.065 0.000 2.342 256 I HA 0.274 4.365 4.170 -0.131 0.000 0.291 256 I C -0.246 175.953 176.117 0.137 0.000 1.010 256 I CA -0.320 61.054 61.300 0.123 0.000 1.308 256 I CB 0.992 38.999 38.000 0.011 0.000 1.400 256 I HN 0.351 nan 8.210 nan 0.000 0.488 257 K N 5.120 125.633 120.400 0.188 0.000 2.123 257 K HA 0.760 5.002 4.320 -0.131 0.000 0.259 257 K C -0.560 176.127 176.600 0.146 0.000 0.960 257 K CA -0.641 55.716 56.287 0.117 0.000 0.872 257 K CB 2.053 34.595 32.500 0.070 0.000 1.079 257 K HN 0.664 nan 8.250 nan 0.000 0.440 258 A N 0.735 123.548 122.820 -0.013 0.000 2.324 258 A HA 0.294 4.535 4.320 -0.131 0.000 0.330 258 A C 0.694 178.055 177.584 -0.372 0.000 1.165 258 A CA -0.626 51.251 52.037 -0.265 0.000 0.813 258 A CB 0.983 19.657 19.000 -0.543 0.000 1.197 258 A HN 0.787 nan 8.150 nan 0.000 0.484 259 S N 0.664 116.025 115.700 -0.565 0.000 2.558 259 S HA 0.284 4.675 4.470 -0.131 0.000 0.217 259 S C 0.311 174.910 174.600 -0.002 0.000 0.975 259 S CA 0.343 58.264 58.200 -0.465 0.000 0.912 259 S CB -0.697 61.795 63.200 -1.180 0.000 0.776 259 S HN 0.952 nan 8.310 nan 0.000 0.526 260 F N 0.027 119.936 119.950 -0.068 0.000 2.746 260 F HA 0.837 5.285 4.527 -0.131 0.000 0.378 260 F C -0.115 175.603 175.800 -0.137 0.000 1.165 260 F CA -1.582 56.354 58.000 -0.107 0.000 1.089 260 F CB 0.756 39.638 39.000 -0.196 0.000 1.439 260 F HN -0.313 nan 8.300 nan 0.000 0.516 261 K N 0.000 120.375 120.400 -0.041 0.000 2.780 261 K HA 0.000 4.242 4.320 -0.131 0.000 0.191 261 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 261 K CB 0.000 32.356 32.500 -0.239 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543