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 2ez7_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD 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 0.000 175.374 175.328 0.077 0.000 0.993 3 H CA 0.000 56.063 56.048 0.025 0.000 1.023 3 H CB 0.000 29.774 29.762 0.019 0.000 1.292 4 H N 2.419 121.357 119.070 -0.220 0.000 2.948 4 H HA -0.051 4.481 4.556 -0.040 0.000 0.351 4 H C -0.144 175.120 175.328 -0.106 0.000 1.079 4 H CA 0.672 56.578 56.048 -0.236 0.000 1.407 4 H CB 0.149 29.611 29.762 -0.500 0.000 1.373 4 H HN 0.447 nan 8.280 nan 0.000 0.605 5 W N 4.307 125.639 121.300 0.054 0.000 2.137 5 W HA 0.444 5.086 4.660 -0.031 0.000 0.344 5 W C -0.519 176.093 176.519 0.155 0.000 1.286 5 W CA -0.154 57.231 57.345 0.066 0.000 1.240 5 W CB -0.186 29.065 29.460 -0.348 0.000 1.141 5 W HN 0.654 nan 8.180 nan 0.000 0.579 6 G N 1.680 110.630 108.800 0.251 0.000 2.793 6 G HA2 0.484 4.402 3.960 -0.069 0.000 0.248 6 G HA3 0.484 4.402 3.960 -0.069 0.000 0.248 6 G C -2.254 172.636 174.900 -0.017 0.000 1.198 6 G CA -0.872 44.183 45.100 -0.074 0.000 0.865 6 G HN 0.445 nan 8.290 nan 0.000 0.534 7 Y N 0.712 121.003 120.300 -0.015 0.000 2.501 7 Y HA 0.598 5.100 4.550 -0.081 0.000 0.331 7 Y C 0.742 176.598 175.900 -0.074 0.000 0.950 7 Y CA -0.214 57.880 58.100 -0.010 0.000 1.120 7 Y CB 1.347 39.755 38.460 -0.086 0.000 1.154 7 Y HN 0.771 nan 8.280 nan 0.000 0.630 8 G N -0.252 108.589 108.800 0.068 0.000 3.015 8 G HA2 0.246 4.165 3.960 -0.069 0.000 0.281 8 G HA3 0.246 4.165 3.960 -0.069 0.000 0.281 8 G C 0.104 175.026 174.900 0.036 0.000 1.386 8 G CA -0.846 44.291 45.100 0.062 0.000 0.959 8 G HN 0.167 nan 8.290 nan 0.000 0.522 9 K N -1.287 119.117 120.400 0.006 0.000 2.283 9 K HA -0.037 4.241 4.320 -0.069 0.000 0.202 9 K C 1.506 177.945 176.600 -0.268 0.000 1.048 9 K CA 1.341 57.540 56.287 -0.147 0.000 0.948 9 K CB -0.041 32.305 32.500 -0.257 0.000 0.742 9 K HN 0.612 nan 8.250 nan 0.000 0.458 10 H N -1.346 117.716 119.070 -0.014 0.000 2.729 10 H HA 0.083 4.596 4.556 -0.071 0.000 0.263 10 H C 0.678 175.716 175.328 -0.483 0.000 0.961 10 H CA 0.645 56.554 56.048 -0.231 0.000 1.217 10 H CB 0.491 30.171 29.762 -0.136 0.000 1.447 10 H HN 0.288 nan 8.280 nan 0.000 0.496 11 N N 0.180 118.861 118.700 -0.031 0.000 2.184 11 N HA 0.120 4.818 4.740 -0.069 0.000 0.234 11 N C 0.654 176.342 175.510 0.295 0.000 1.282 11 N CA 0.233 53.334 53.050 0.085 0.000 0.877 11 N CB 0.122 38.679 38.487 0.117 0.000 1.184 11 N HN 0.176 nan 8.380 nan 0.000 0.510 12 G N 1.398 110.308 108.800 0.182 0.000 2.588 12 G HA2 0.301 4.219 3.960 -0.069 0.000 0.278 12 G HA3 0.301 4.219 3.960 -0.069 0.000 0.278 12 G C -1.466 173.028 174.900 -0.675 0.000 1.307 12 G CA -1.110 43.956 45.100 -0.057 0.000 1.016 12 G HN -0.081 nan 8.290 nan 0.000 0.503 13 P HA -0.218 nan 4.420 nan 0.000 0.220 13 P C 1.654 178.376 177.300 -0.964 0.000 1.155 13 P CA 1.827 63.673 63.100 -2.090 0.000 0.880 13 P CB 0.159 31.080 31.700 -1.299 0.000 0.790 14 E N -1.973 117.892 120.200 -0.558 0.000 2.516 14 E HA -0.178 4.131 4.350 -0.069 0.000 0.199 14 E C 1.119 177.540 176.600 -0.298 0.000 1.069 14 E CA 1.207 57.398 56.400 -0.349 0.000 0.876 14 E CB -1.089 28.400 29.700 -0.352 0.000 0.843 14 E HN 0.501 nan 8.360 nan 0.000 0.530 15 H N -1.707 117.305 119.070 -0.097 0.000 3.046 15 H HA 0.083 4.598 4.556 -0.068 0.000 0.262 15 H C 0.875 176.271 175.328 0.113 0.000 1.044 15 H CA -0.109 55.944 56.048 0.009 0.000 1.209 15 H CB 0.067 29.865 29.762 0.060 0.000 1.507 15 H HN 0.143 nan 8.280 nan 0.000 0.507 16 W N 2.076 123.452 121.300 0.127 0.000 2.342 16 W HA -0.165 4.455 4.660 -0.065 0.000 0.297 16 W C 2.442 179.049 176.519 0.147 0.000 1.213 16 W CA 1.529 58.970 57.345 0.160 0.000 1.251 16 W CB -1.287 28.214 29.460 0.068 0.000 1.136 16 W HN 0.575 nan 8.180 nan 0.000 0.526 17 H N -0.853 118.386 119.070 0.281 0.000 2.387 17 H HA -0.063 4.452 4.556 -0.068 0.000 0.299 17 H C 1.963 177.346 175.328 0.093 0.000 1.099 17 H CA 1.885 58.032 56.048 0.165 0.000 1.315 17 H CB -0.791 29.020 29.762 0.080 0.000 1.380 17 H HN 0.017 nan 8.280 nan 0.000 0.513 18 K N 0.151 120.242 120.400 -0.515 0.000 2.020 18 K HA -0.176 4.103 4.320 -0.069 0.000 0.212 18 K C 1.587 178.065 176.600 -0.204 0.000 1.050 18 K CA 1.928 58.026 56.287 -0.314 0.000 0.929 18 K CB -0.046 32.288 32.500 -0.277 0.000 0.714 18 K HN 0.425 nan 8.250 nan 0.000 0.443 19 D N -0.901 119.325 120.400 -0.290 0.000 2.271 19 D HA 0.001 4.600 4.640 -0.069 0.000 0.206 19 D C -0.168 175.668 176.300 -0.773 0.000 0.967 19 D CA 0.779 54.423 54.000 -0.593 0.000 0.867 19 D CB 0.340 40.605 40.800 -0.892 0.000 0.960 19 D HN 0.031 nan 8.370 nan 0.000 0.509 20 F N 0.102 120.042 119.950 -0.017 0.000 2.451 20 F HA 0.320 4.804 4.527 -0.072 0.000 0.367 20 F C -1.767 174.061 175.800 0.046 0.000 1.100 20 F CA -2.276 55.713 58.000 -0.017 0.000 1.171 20 F CB 1.750 40.701 39.000 -0.081 0.000 1.405 20 F HN -0.233 nan 8.300 nan 0.000 0.482 21 P HA -0.222 nan 4.420 nan 0.000 0.216 21 P C 2.001 179.381 177.300 0.133 0.000 1.150 21 P CA 1.114 64.293 63.100 0.132 0.000 0.843 21 P CB 0.313 32.058 31.700 0.074 0.000 0.787 22 I N -0.511 120.135 120.570 0.127 0.000 2.953 22 I HA -0.178 3.950 4.170 -0.069 0.000 0.271 22 I C 1.790 177.972 176.117 0.107 0.000 1.286 22 I CA 0.511 61.870 61.300 0.099 0.000 1.449 22 I CB -0.946 37.103 38.000 0.082 0.000 1.086 22 I HN -0.154 nan 8.210 nan 0.000 0.483 23 A N -0.275 122.637 122.820 0.154 0.000 2.070 23 A HA -0.169 4.109 4.320 -0.069 0.000 0.220 23 A C 2.053 179.691 177.584 0.091 0.000 1.159 23 A CA 1.364 53.495 52.037 0.158 0.000 0.656 23 A CB -0.416 18.739 19.000 0.260 0.000 0.800 23 A HN 0.504 nan 8.150 nan 0.000 0.453 24 K N -0.226 120.215 120.400 0.068 0.000 2.514 24 K HA 0.228 4.507 4.320 -0.069 0.000 0.207 24 K C 0.952 177.568 176.600 0.026 0.000 1.035 24 K CA 0.093 56.390 56.287 0.017 0.000 1.113 24 K CB 0.654 33.142 32.500 -0.021 0.000 0.846 24 K HN 0.383 nan 8.250 nan 0.000 0.491 25 G N 1.036 109.864 108.800 0.047 0.000 2.529 25 G HA2 -0.061 3.857 3.960 -0.069 0.000 0.277 25 G HA3 -0.061 3.857 3.960 -0.069 0.000 0.277 25 G C 0.603 175.530 174.900 0.044 0.000 1.383 25 G CA -0.236 44.892 45.100 0.046 0.000 1.050 25 G HN 0.089 nan 8.290 nan 0.000 0.526 26 E N -0.538 119.691 120.200 0.049 0.000 2.385 26 E HA -0.003 4.306 4.350 -0.069 0.000 0.194 26 E C 1.277 177.923 176.600 0.077 0.000 1.013 26 E CA 0.367 56.798 56.400 0.052 0.000 0.866 26 E CB 0.282 30.010 29.700 0.046 0.000 0.832 26 E HN 0.637 nan 8.360 nan 0.000 0.500 27 R N 0.680 121.238 120.500 0.097 0.000 2.674 27 R HA 0.302 4.600 4.340 -0.069 0.000 0.270 27 R C -0.129 176.276 176.300 0.175 0.000 1.492 27 R CA -0.414 55.776 56.100 0.149 0.000 1.624 27 R CB 0.462 30.851 30.300 0.148 0.000 1.307 27 R HN -0.237 nan 8.270 nan 0.000 0.683 28 Q N 0.815 120.704 119.800 0.149 0.000 2.221 28 Q HA 0.482 4.780 4.340 -0.069 0.000 0.242 28 Q C -0.471 175.634 176.000 0.175 0.000 0.940 28 Q CA -0.402 55.488 55.803 0.146 0.000 0.896 28 Q CB 2.255 31.047 28.738 0.091 0.000 1.226 28 Q HN 0.419 nan 8.270 nan 0.000 0.463 29 S N 1.409 117.204 115.700 0.159 0.000 2.599 29 S HA 0.655 5.084 4.470 -0.069 0.000 0.287 29 S C -2.382 172.194 174.600 -0.041 0.000 1.105 29 S CA -1.046 57.190 58.200 0.060 0.000 0.899 29 S CB 2.285 65.553 63.200 0.114 0.000 1.100 29 S HN 0.445 nan 8.310 nan 0.000 0.482 30 P HA 0.569 nan 4.420 nan 0.000 0.312 30 P C -0.991 176.098 177.300 -0.352 0.000 1.308 30 P CA -0.391 62.334 63.100 -0.624 0.000 0.743 30 P CB 0.482 31.600 31.700 -0.971 0.000 1.364 31 V N -5.185 114.486 119.914 -0.405 0.000 3.188 31 V HA 0.529 4.608 4.120 -0.069 0.000 0.305 31 V C -1.070 174.921 176.094 -0.171 0.000 1.232 31 V CA -1.065 61.079 62.300 -0.260 0.000 1.043 31 V CB 1.283 32.871 31.823 -0.392 0.000 1.068 31 V HN 0.474 nan 8.190 nan 0.000 0.439 32 D N 0.635 120.946 120.400 -0.148 0.000 2.256 32 D HA 0.471 5.070 4.640 -0.069 0.000 0.250 32 D C -0.399 175.799 176.300 -0.170 0.000 1.093 32 D CA -0.229 53.699 54.000 -0.120 0.000 0.882 32 D CB 1.134 41.870 40.800 -0.106 0.000 1.185 32 D HN 0.665 nan 8.370 nan 0.000 0.437 33 I N 3.549 124.001 120.570 -0.197 0.000 2.287 33 I HA 0.099 4.228 4.170 -0.069 0.000 0.290 33 I C 0.143 176.059 176.117 -0.336 0.000 1.069 33 I CA -0.424 60.676 61.300 -0.334 0.000 1.237 33 I CB 0.792 38.463 38.000 -0.548 0.000 1.418 33 I HN 0.386 nan 8.210 nan 0.000 0.481 34 D N 5.803 126.061 120.400 -0.238 0.000 2.393 34 D HA 0.008 4.607 4.640 -0.069 0.000 0.232 34 D C 1.476 177.670 176.300 -0.176 0.000 1.192 34 D CA -0.084 53.821 54.000 -0.158 0.000 0.882 34 D CB 1.222 41.975 40.800 -0.078 0.000 1.038 34 D HN 0.663 nan 8.370 nan 0.000 0.499 35 T N 1.339 115.753 114.554 -0.234 0.000 2.803 35 T HA -0.205 4.104 4.350 -0.069 0.000 0.269 35 T C 1.301 175.890 174.700 -0.185 0.000 1.052 35 T CA 1.027 63.008 62.100 -0.200 0.000 1.136 35 T CB -0.230 68.507 68.868 -0.218 0.000 0.864 35 T HN 0.476 nan 8.240 nan 0.000 0.467 36 H N 1.299 120.379 119.070 0.016 0.000 2.555 36 H HA 0.272 4.786 4.556 -0.069 0.000 0.283 36 H C 1.768 177.101 175.328 0.007 0.000 1.037 36 H CA 1.135 57.194 56.048 0.019 0.000 1.169 36 H CB -0.000 29.768 29.762 0.010 0.000 1.375 36 H HN 0.759 nan 8.280 nan 0.000 0.582 37 T N -3.817 110.777 114.554 0.067 0.000 2.992 37 T HA 0.351 4.660 4.350 -0.069 0.000 0.255 37 T C 1.121 175.839 174.700 0.030 0.000 0.938 37 T CA 0.109 62.234 62.100 0.042 0.000 0.895 37 T CB 0.143 69.022 68.868 0.017 0.000 1.221 37 T HN 0.211 nan 8.240 nan 0.000 0.512 38 A N 1.733 124.570 122.820 0.027 0.000 2.440 38 A HA 0.619 4.897 4.320 -0.069 0.000 0.251 38 A C 0.089 177.705 177.584 0.054 0.000 1.089 38 A CA -0.319 51.755 52.037 0.061 0.000 0.779 38 A CB 0.231 19.313 19.000 0.135 0.000 1.022 38 A HN 0.538 nan 8.150 nan 0.000 0.492 39 K N 2.004 122.430 120.400 0.044 0.000 2.221 39 K HA 0.419 4.697 4.320 -0.069 0.000 0.258 39 K C -0.785 175.820 176.600 0.008 0.000 0.944 39 K CA -0.622 55.683 56.287 0.030 0.000 0.823 39 K CB 0.754 33.269 32.500 0.024 0.000 1.113 39 K HN 0.630 nan 8.250 nan 0.000 0.431 40 Y N 2.913 123.139 120.300 -0.123 0.000 2.712 40 Y HA 0.059 4.568 4.550 -0.069 0.000 0.333 40 Y C -0.484 175.357 175.900 -0.097 0.000 1.225 40 Y CA 0.394 58.392 58.100 -0.168 0.000 1.499 40 Y CB 0.622 38.984 38.460 -0.165 0.000 1.288 40 Y HN 0.654 nan 8.280 nan 0.000 0.575 41 D N 8.576 128.495 120.400 -0.802 0.000 2.453 41 D HA 0.236 4.835 4.640 -0.069 0.000 0.238 41 D C -2.001 173.711 176.300 -0.981 0.000 1.088 41 D CA -2.183 51.426 54.000 -0.650 0.000 0.854 41 D CB 1.691 42.310 40.800 -0.301 0.000 1.076 41 D HN 0.419 nan 8.370 nan 0.000 0.533 42 P HA -0.089 nan 4.420 nan 0.000 0.230 42 P C 0.887 178.058 177.300 -0.214 0.000 1.158 42 P CA 0.508 63.313 63.100 -0.490 0.000 0.769 42 P CB 0.304 31.900 31.700 -0.173 0.000 0.807 43 S N -1.238 114.344 115.700 -0.196 0.000 2.548 43 S HA 0.095 4.524 4.470 -0.069 0.000 0.215 43 S C 0.952 175.512 174.600 -0.067 0.000 0.976 43 S CA -0.355 57.787 58.200 -0.097 0.000 0.908 43 S CB -0.983 62.173 63.200 -0.074 0.000 0.781 43 S HN 0.031 nan 8.310 nan 0.000 0.519 44 L N 2.162 123.333 121.223 -0.087 0.000 2.453 44 L HA 0.278 4.576 4.340 -0.069 0.000 0.272 44 L C 0.474 177.353 176.870 0.016 0.000 1.182 44 L CA -0.130 54.703 54.840 -0.012 0.000 0.858 44 L CB 0.374 42.442 42.059 0.016 0.000 1.120 44 L HN 0.113 nan 8.230 nan 0.000 0.474 45 K N 3.681 124.099 120.400 0.029 0.000 2.098 45 K HA 0.331 4.609 4.320 -0.069 0.000 0.257 45 K C -2.245 174.386 176.600 0.050 0.000 0.999 45 K CA -1.557 54.745 56.287 0.026 0.000 0.924 45 K CB 0.550 33.055 32.500 0.008 0.000 1.028 45 K HN 0.272 nan 8.250 nan 0.000 0.466 46 P HA -0.104 nan 4.420 nan 0.000 0.265 46 P C -0.802 176.515 177.300 0.027 0.000 1.187 46 P CA 0.146 63.273 63.100 0.045 0.000 0.766 46 P CB 0.406 32.117 31.700 0.018 0.000 0.820 47 L N 2.535 123.785 121.223 0.045 0.000 2.367 47 L HA 0.262 4.561 4.340 -0.069 0.000 0.275 47 L C 0.197 177.015 176.870 -0.086 0.000 1.129 47 L CA 0.095 54.907 54.840 -0.047 0.000 0.839 47 L CB 0.546 42.568 42.059 -0.063 0.000 1.133 47 L HN 0.315 nan 8.230 nan 0.000 0.453 48 S N 4.047 119.672 115.700 -0.125 0.000 2.530 48 S HA 0.515 4.944 4.470 -0.069 0.000 0.322 48 S C -0.782 173.707 174.600 -0.185 0.000 1.085 48 S CA -0.587 57.538 58.200 -0.126 0.000 1.096 48 S CB 1.111 64.258 63.200 -0.089 0.000 0.988 48 S HN 0.394 nan 8.310 nan 0.000 0.466 49 V N 5.328 125.102 119.914 -0.232 0.000 2.284 49 V HA 0.392 4.470 4.120 -0.069 0.000 0.274 49 V C -0.293 175.585 176.094 -0.360 0.000 1.023 49 V CA -0.636 61.429 62.300 -0.391 0.000 0.808 49 V CB 1.163 32.666 31.823 -0.534 0.000 1.035 49 V HN 0.869 nan 8.190 nan 0.000 0.445 50 S N 4.938 120.522 115.700 -0.192 0.000 2.466 50 S HA 0.446 4.875 4.470 -0.069 0.000 0.313 50 S C -0.096 174.622 174.600 0.197 0.000 1.078 50 S CA -0.397 57.782 58.200 -0.034 0.000 1.115 50 S CB 0.157 63.359 63.200 0.004 0.000 1.006 50 S HN 0.619 nan 8.310 nan 0.000 0.487 51 Y N 1.991 122.281 120.300 -0.017 0.000 2.555 51 Y HA 0.102 4.612 4.550 -0.067 0.000 0.259 51 Y C 1.724 177.627 175.900 0.006 0.000 1.179 51 Y CA -1.657 56.436 58.100 -0.013 0.000 1.230 51 Y CB -0.478 37.974 38.460 -0.015 0.000 1.146 51 Y HN 0.587 nan 8.280 nan 0.000 0.526 52 D N -0.244 120.245 120.400 0.148 0.000 2.106 52 D HA -0.209 4.390 4.640 -0.069 0.000 0.191 52 D C 0.793 177.139 176.300 0.077 0.000 0.997 52 D CA 1.344 55.396 54.000 0.087 0.000 0.834 52 D CB -0.126 40.706 40.800 0.052 0.000 0.956 52 D HN 0.225 nan 8.370 nan 0.000 0.448 53 Q N 0.700 120.546 119.800 0.076 0.000 2.217 53 Q HA 0.415 4.714 4.340 -0.069 0.000 0.226 53 Q C 0.039 176.091 176.000 0.086 0.000 0.875 53 Q CA -0.231 55.612 55.803 0.067 0.000 0.974 53 Q CB 0.502 29.272 28.738 0.053 0.000 1.079 53 Q HN 0.360 nan 8.270 nan 0.000 0.463 54 A N 0.966 123.848 122.820 0.102 0.000 2.531 54 A HA 0.209 4.487 4.320 -0.069 0.000 0.236 54 A C 0.153 177.881 177.584 0.239 0.000 1.062 54 A CA 0.522 52.650 52.037 0.151 0.000 0.760 54 A CB 0.272 19.356 19.000 0.139 0.000 0.995 54 A HN 0.148 nan 8.150 nan 0.000 0.501 55 T N 2.501 117.257 114.554 0.337 0.000 3.141 55 T HA 0.396 4.705 4.350 -0.069 0.000 0.377 55 T C 0.147 174.935 174.700 0.148 0.000 1.258 55 T CA -0.012 62.212 62.100 0.207 0.000 1.263 55 T CB 0.161 69.106 68.868 0.129 0.000 1.066 55 T HN 0.941 nan 8.240 nan 0.000 0.546 56 S N 2.669 118.323 115.700 -0.078 0.000 2.572 56 S HA 0.461 4.889 4.470 -0.069 0.000 0.279 56 S C 0.873 175.333 174.600 -0.232 0.000 1.341 56 S CA -0.697 57.181 58.200 -0.536 0.000 1.043 56 S CB 0.861 63.769 63.200 -0.487 0.000 0.887 56 S HN 0.580 nan 8.310 nan 0.000 0.516 57 L N 0.365 121.452 121.223 -0.228 0.000 2.758 57 L HA 0.483 4.782 4.340 -0.069 0.000 0.234 57 L C 1.039 177.870 176.870 -0.066 0.000 1.049 57 L CA -0.071 54.708 54.840 -0.101 0.000 0.908 57 L CB 0.236 42.258 42.059 -0.062 0.000 1.362 57 L HN 0.731 nan 8.230 nan 0.000 0.499 58 R N 0.203 120.651 120.500 -0.087 0.000 2.664 58 R HA 0.451 4.749 4.340 -0.069 0.000 0.266 58 R C -2.128 174.110 176.300 -0.103 0.000 1.046 58 R CA -0.632 55.441 56.100 -0.044 0.000 0.885 58 R CB 2.737 33.004 30.300 -0.054 0.000 1.254 58 R HN -0.038 nan 8.270 nan 0.000 0.465 59 I N 3.765 124.263 120.570 -0.121 0.000 2.377 59 I HA 0.467 4.595 4.170 -0.069 0.000 0.293 59 I C -1.620 174.397 176.117 -0.167 0.000 0.987 59 I CA -0.704 60.441 61.300 -0.258 0.000 1.185 59 I CB 1.492 39.164 38.000 -0.547 0.000 1.341 59 I HN 0.551 nan 8.210 nan 0.000 0.455 60 L N 8.101 129.254 121.223 -0.116 0.000 2.436 60 L HA 0.562 4.861 4.340 -0.069 0.000 0.268 60 L C -1.405 175.439 176.870 -0.043 0.000 0.974 60 L CA -0.364 54.426 54.840 -0.083 0.000 0.826 60 L CB 1.659 43.672 42.059 -0.078 0.000 1.291 60 L HN 0.658 nan 8.230 nan 0.000 0.406 61 N N 2.667 121.333 118.700 -0.058 0.000 2.420 61 N HA 0.158 4.856 4.740 -0.069 0.000 0.249 61 N C -0.123 175.329 175.510 -0.096 0.000 1.033 61 N CA -0.115 52.910 53.050 -0.042 0.000 0.944 61 N CB 0.674 39.130 38.487 -0.051 0.000 1.113 61 N HN 0.815 nan 8.380 nan 0.000 0.502 62 N N 2.717 121.311 118.700 -0.176 0.000 2.270 62 N HA 0.182 4.880 4.740 -0.069 0.000 0.198 62 N C 1.004 176.335 175.510 -0.298 0.000 1.117 62 N CA 0.226 53.124 53.050 -0.252 0.000 0.845 62 N CB 0.324 38.608 38.487 -0.339 0.000 0.980 62 N HN 0.602 nan 8.380 nan 0.000 0.486 63 G N 0.232 108.914 108.800 -0.196 0.000 2.176 63 G HA2 -0.311 3.608 3.960 -0.069 0.000 0.232 63 G HA3 -0.311 3.608 3.960 -0.069 0.000 0.232 63 G C 0.444 175.406 174.900 0.104 0.000 0.986 63 G CA 0.554 45.605 45.100 -0.081 0.000 0.643 63 G HN 0.792 nan 8.290 nan 0.000 0.522 64 H N -2.312 116.861 119.070 0.172 0.000 3.854 64 H HA 0.752 5.289 4.556 -0.032 0.000 0.264 64 H C 0.530 176.007 175.328 0.248 0.000 1.170 64 H CA 0.893 57.134 56.048 0.320 0.000 1.167 64 H CB -0.232 29.630 29.762 0.167 0.000 1.558 64 H HN 1.483 nan 8.280 nan 0.000 0.751 65 A N 0.389 123.215 122.820 0.011 0.000 2.438 65 A HA 0.529 4.808 4.320 -0.069 0.000 0.301 65 A C -1.961 175.654 177.584 0.050 0.000 1.101 65 A CA -0.567 51.500 52.037 0.049 0.000 0.621 65 A CB 0.387 19.419 19.000 0.054 0.000 1.350 65 A HN 0.494 nan 8.150 nan 0.000 0.496 66 F N -0.035 119.964 119.950 0.081 0.000 2.520 66 F HA 0.778 5.250 4.527 -0.091 0.000 0.322 66 F C -0.605 175.190 175.800 -0.009 0.000 1.103 66 F CA -0.958 57.018 58.000 -0.041 0.000 0.926 66 F CB 1.347 40.274 39.000 -0.122 0.000 1.154 66 F HN 0.492 nan 8.300 nan 0.000 0.453 67 N N 2.038 120.788 118.700 0.082 0.000 2.392 67 N HA 0.537 5.235 4.740 -0.069 0.000 0.283 67 N C -1.619 173.807 175.510 -0.139 0.000 1.003 67 N CA -1.028 52.006 53.050 -0.026 0.000 0.892 67 N CB 2.646 41.105 38.487 -0.045 0.000 1.193 67 N HN 0.461 nan 8.380 nan 0.000 0.487 68 V N 2.615 122.297 119.914 -0.387 0.000 2.304 68 V HA 0.110 4.188 4.120 -0.069 0.000 0.262 68 V C -0.086 175.729 176.094 -0.466 0.000 1.061 68 V CA -0.444 61.496 62.300 -0.600 0.000 0.872 68 V CB 0.019 31.100 31.823 -1.236 0.000 1.077 68 V HN 0.658 nan 8.190 nan 0.000 0.480 69 E N 4.284 124.318 120.200 -0.277 0.000 2.313 69 E HA 0.484 4.793 4.350 -0.069 0.000 0.276 69 E C -0.960 175.526 176.600 -0.189 0.000 1.031 69 E CA -0.139 56.183 56.400 -0.130 0.000 0.857 69 E CB 1.017 30.663 29.700 -0.090 0.000 1.040 69 E HN 0.474 nan 8.360 nan 0.000 0.408 70 F N 0.660 120.582 119.950 -0.048 0.000 2.541 70 F HA 0.180 4.666 4.527 -0.068 0.000 0.331 70 F C 0.333 176.144 175.800 0.019 0.000 1.057 70 F CA -1.074 56.923 58.000 -0.005 0.000 0.975 70 F CB 1.241 40.235 39.000 -0.010 0.000 1.246 70 F HN 0.386 nan 8.300 nan 0.000 0.484 71 D N 0.562 121.100 120.400 0.230 0.000 2.339 71 D HA 0.166 4.765 4.640 -0.069 0.000 0.241 71 D C -0.578 175.834 176.300 0.186 0.000 1.183 71 D CA -0.375 53.719 54.000 0.157 0.000 0.859 71 D CB 0.404 41.271 40.800 0.111 0.000 1.067 71 D HN 0.490 nan 8.370 nan 0.000 0.484 72 D N 1.725 122.250 120.400 0.207 0.000 2.772 72 D HA -0.001 4.597 4.640 -0.069 0.000 0.272 72 D C 0.377 176.845 176.300 0.280 0.000 1.314 72 D CA -0.412 53.742 54.000 0.258 0.000 0.835 72 D CB -0.138 40.919 40.800 0.427 0.000 1.080 72 D HN 0.211 nan 8.370 nan 0.000 0.482 73 S N -1.161 114.650 115.700 0.185 0.000 2.631 73 S HA 0.155 4.584 4.470 -0.069 0.000 0.217 73 S C 0.540 175.216 174.600 0.127 0.000 0.958 73 S CA -0.259 58.037 58.200 0.160 0.000 0.920 73 S CB -0.022 63.243 63.200 0.108 0.000 0.776 73 S HN 0.301 nan 8.310 nan 0.000 0.517 74 Q N 0.017 119.883 119.800 0.111 0.000 2.578 74 Q HA 0.237 4.536 4.340 -0.069 0.000 0.284 74 Q C -2.146 173.876 176.000 0.035 0.000 0.960 74 Q CA -0.836 55.006 55.803 0.065 0.000 0.809 74 Q CB 1.052 29.822 28.738 0.054 0.000 1.462 74 Q HN 0.047 nan 8.270 nan 0.000 0.392 75 D N 1.906 122.309 120.400 0.005 0.000 2.385 75 D HA 0.055 4.654 4.640 -0.069 0.000 0.260 75 D C 0.203 176.507 176.300 0.006 0.000 1.326 75 D CA 0.764 54.752 54.000 -0.020 0.000 1.023 75 D CB 0.482 41.263 40.800 -0.032 0.000 1.083 75 D HN 0.293 nan 8.370 nan 0.000 0.517 76 K N 0.740 121.149 120.400 0.016 0.000 2.353 76 K HA 0.319 4.598 4.320 -0.069 0.000 0.206 76 K C 0.333 176.958 176.600 0.041 0.000 1.191 76 K CA -0.072 56.237 56.287 0.036 0.000 0.897 76 K CB 0.743 33.277 32.500 0.056 0.000 1.283 76 K HN 0.187 nan 8.250 nan 0.000 0.477 77 A N 2.307 125.135 122.820 0.014 0.000 2.293 77 A HA 0.511 4.790 4.320 -0.069 0.000 0.312 77 A C -0.568 177.078 177.584 0.102 0.000 1.309 77 A CA -0.603 51.458 52.037 0.039 0.000 0.839 77 A CB 0.633 19.485 19.000 -0.246 0.000 1.155 77 A HN 0.066 nan 8.150 nan 0.000 0.501 78 V N 1.129 121.148 119.914 0.176 0.000 2.735 78 V HA 0.858 4.937 4.120 -0.069 0.000 0.310 78 V C -0.935 175.226 176.094 0.112 0.000 1.061 78 V CA -0.989 61.389 62.300 0.129 0.000 0.913 78 V CB 1.511 33.346 31.823 0.019 0.000 1.005 78 V HN 0.858 nan 8.190 nan 0.000 0.428 79 L N 4.740 125.994 121.223 0.052 0.000 2.317 79 L HA 0.917 5.215 4.340 -0.069 0.000 0.281 79 L C -0.224 176.574 176.870 -0.120 0.000 1.024 79 L CA 0.085 54.819 54.840 -0.175 0.000 0.810 79 L CB 1.186 42.876 42.059 -0.614 0.000 1.240 79 L HN 1.114 nan 8.230 nan 0.000 0.427 80 K N 2.928 123.237 120.400 -0.152 0.000 2.617 80 K HA 0.869 5.148 4.320 -0.069 0.000 0.293 80 K C -0.344 176.180 176.600 -0.128 0.000 1.034 80 K CA -0.580 55.648 56.287 -0.098 0.000 0.884 80 K CB 0.712 33.191 32.500 -0.037 0.000 1.541 80 K HN 1.095 nan 8.250 nan 0.000 0.409 81 G N -0.499 108.247 108.800 -0.089 0.000 2.660 81 G HA2 0.245 4.163 3.960 -0.069 0.000 0.215 81 G HA3 0.245 4.163 3.960 -0.069 0.000 0.215 81 G C 0.558 175.399 174.900 -0.098 0.000 1.345 81 G CA 0.323 45.379 45.100 -0.073 0.000 0.877 81 G HN 1.944 nan 8.290 nan 0.000 0.549 82 G N -0.745 108.032 108.800 -0.038 0.000 2.591 82 G HA2 -0.051 3.867 3.960 -0.069 0.000 0.298 82 G HA3 -0.051 3.867 3.960 -0.069 0.000 0.298 82 G C -0.354 174.552 174.900 0.010 0.000 1.195 82 G CA 1.644 46.751 45.100 0.012 0.000 0.989 82 G HN 1.636 nan 8.290 nan 0.000 0.551 83 P HA 0.280 nan 4.420 nan 0.000 0.261 83 P C 0.611 177.869 177.300 -0.070 0.000 1.268 83 P CA 0.150 63.238 63.100 -0.021 0.000 0.833 83 P CB 0.051 31.754 31.700 0.006 0.000 1.231 84 L N 0.513 121.657 121.223 -0.131 0.000 2.350 84 L HA 0.391 4.689 4.340 -0.069 0.000 0.275 84 L C 0.409 177.283 176.870 0.008 0.000 1.099 84 L CA -0.191 54.574 54.840 -0.127 0.000 0.808 84 L CB 0.476 42.346 42.059 -0.315 0.000 1.149 84 L HN -0.227 nan 8.230 nan 0.000 0.442 85 D N 2.328 122.789 120.400 0.103 0.000 2.344 85 D HA 0.527 5.125 4.640 -0.069 0.000 0.239 85 D C 0.434 176.802 176.300 0.112 0.000 1.064 85 D CA 0.537 54.585 54.000 0.079 0.000 0.829 85 D CB 2.105 42.936 40.800 0.050 0.000 1.129 85 D HN 0.777 nan 8.370 nan 0.000 0.506 86 G N 2.481 111.306 108.800 0.041 0.000 2.508 86 G HA2 -0.173 3.745 3.960 -0.069 0.000 0.220 86 G HA3 -0.173 3.745 3.960 -0.069 0.000 0.220 86 G C -0.536 174.365 174.900 0.002 0.000 1.287 86 G CA -0.617 44.466 45.100 -0.028 0.000 0.916 86 G HN 0.474 nan 8.290 nan 0.000 0.574 87 T N 0.285 114.760 114.554 -0.132 0.000 2.856 87 T HA 0.659 4.968 4.350 -0.069 0.000 0.283 87 T C -1.399 173.118 174.700 -0.305 0.000 1.008 87 T CA -0.162 61.873 62.100 -0.109 0.000 0.997 87 T CB 1.733 70.512 68.868 -0.149 0.000 0.992 87 T HN 0.580 nan 8.240 nan 0.000 0.454 88 Y N 1.295 121.479 120.300 -0.194 0.000 2.338 88 Y HA 0.473 4.981 4.550 -0.070 0.000 0.333 88 Y C 0.595 176.377 175.900 -0.196 0.000 0.968 88 Y CA -1.110 56.864 58.100 -0.210 0.000 1.123 88 Y CB 1.371 39.744 38.460 -0.145 0.000 1.165 88 Y HN 0.341 nan 8.280 nan 0.000 0.452 89 R N 2.612 122.881 120.500 -0.385 0.000 2.349 89 R HA 0.391 4.689 4.340 -0.069 0.000 0.299 89 R C -0.877 175.326 176.300 -0.162 0.000 1.027 89 R CA -1.164 54.731 56.100 -0.342 0.000 0.958 89 R CB 1.284 31.191 30.300 -0.655 0.000 1.047 89 R HN 0.548 nan 8.270 nan 0.000 0.468 90 L N 4.585 125.724 121.223 -0.140 0.000 2.456 90 L HA 0.081 4.380 4.340 -0.069 0.000 0.277 90 L C 0.583 177.362 176.870 -0.151 0.000 1.124 90 L CA 0.764 55.353 54.840 -0.419 0.000 0.880 90 L CB 0.277 41.920 42.059 -0.693 0.000 1.192 90 L HN 0.798 nan 8.230 nan 0.000 0.463 91 I N 3.017 123.598 120.570 0.019 0.000 3.172 91 I HA 0.146 4.274 4.170 -0.069 0.000 0.278 91 I C -0.105 176.101 176.117 0.147 0.000 1.174 91 I CA 0.224 61.632 61.300 0.180 0.000 1.445 91 I CB 0.258 38.415 38.000 0.262 0.000 1.175 91 I HN 0.903 nan 8.210 nan 0.000 0.447 92 Q N 0.279 120.136 119.800 0.095 0.000 2.647 92 Q HA 0.375 4.674 4.340 -0.069 0.000 0.283 92 Q C -1.281 174.823 176.000 0.174 0.000 0.943 92 Q CA -0.798 55.095 55.803 0.150 0.000 0.813 92 Q CB 1.200 29.973 28.738 0.059 0.000 1.477 92 Q HN 0.146 nan 8.270 nan 0.000 0.393 93 F N -0.668 119.380 119.950 0.163 0.000 2.565 93 F HA 0.916 5.405 4.527 -0.064 0.000 0.313 93 F C -0.964 174.811 175.800 -0.042 0.000 1.091 93 F CA -0.601 57.396 58.000 -0.005 0.000 0.915 93 F CB 1.815 40.802 39.000 -0.021 0.000 1.208 93 F HN 0.870 nan 8.300 nan 0.000 0.453 94 H N 0.067 119.221 119.070 0.140 0.000 2.942 94 H HA 0.675 5.194 4.556 -0.062 0.000 0.316 94 H C -2.123 173.006 175.328 -0.332 0.000 1.323 94 H CA -1.091 54.891 56.048 -0.109 0.000 1.144 94 H CB 1.878 31.584 29.762 -0.093 0.000 1.866 94 H HN 0.636 nan 8.280 nan 0.000 0.545 95 F N -0.468 119.465 119.950 -0.028 0.000 2.631 95 F HA 0.494 4.975 4.527 -0.077 0.000 0.328 95 F C 0.029 175.845 175.800 0.027 0.000 1.067 95 F CA -0.692 57.372 58.000 0.107 0.000 0.969 95 F CB 1.825 41.102 39.000 0.461 0.000 1.332 95 F HN 0.421 nan 8.300 nan 0.000 0.490 96 H N 0.119 119.543 119.070 0.589 0.000 2.782 96 H HA 0.292 4.809 4.556 -0.065 0.000 0.347 96 H C -1.569 174.069 175.328 0.516 0.000 1.038 96 H CA -0.945 55.322 56.048 0.364 0.000 1.255 96 H CB 1.838 31.783 29.762 0.305 0.000 1.623 96 H HN 0.804 nan 8.280 nan 0.000 0.525 97 W N 2.103 123.666 121.300 0.437 0.000 3.038 97 W HA 0.740 5.349 4.660 -0.086 0.000 0.347 97 W C -0.682 176.035 176.519 0.330 0.000 1.219 97 W CA -1.349 56.184 57.345 0.313 0.000 1.142 97 W CB 0.546 30.176 29.460 0.283 0.000 1.484 97 W HN 0.660 nan 8.180 nan 0.000 0.586 98 G N -0.317 108.750 108.800 0.445 0.000 2.667 98 G HA2 0.420 4.338 3.960 -0.069 0.000 0.310 98 G HA3 0.420 4.338 3.960 -0.069 0.000 0.310 98 G C 0.184 175.321 174.900 0.395 0.000 1.259 98 G CA -0.418 44.899 45.100 0.363 0.000 1.019 98 G HN 0.932 nan 8.290 nan 0.000 0.496 99 S N -1.425 114.463 115.700 0.313 0.000 2.528 99 S HA 0.278 4.707 4.470 -0.069 0.000 0.219 99 S C 0.579 175.292 174.600 0.188 0.000 0.985 99 S CA 0.073 58.427 58.200 0.256 0.000 0.914 99 S CB -0.269 63.061 63.200 0.217 0.000 0.776 99 S HN 0.299 nan 8.310 nan 0.000 0.526 100 L N 1.328 122.652 121.223 0.168 0.000 2.431 100 L HA 0.440 4.739 4.340 -0.069 0.000 0.266 100 L C -0.264 176.654 176.870 0.080 0.000 0.978 100 L CA -0.852 54.053 54.840 0.107 0.000 0.822 100 L CB 1.974 44.087 42.059 0.089 0.000 1.310 100 L HN -0.152 nan 8.230 nan 0.000 0.409 101 D N 2.063 122.494 120.400 0.052 0.000 2.322 101 D HA -0.146 4.453 4.640 -0.069 0.000 0.210 101 D C 1.730 178.031 176.300 0.001 0.000 0.983 101 D CA 1.471 55.489 54.000 0.030 0.000 0.902 101 D CB 0.072 40.880 40.800 0.015 0.000 0.905 101 D HN 0.847 nan 8.370 nan 0.000 0.483 102 G N -0.220 108.576 108.800 -0.007 0.000 2.848 102 G HA2 -0.011 3.907 3.960 -0.069 0.000 0.208 102 G HA3 -0.011 3.907 3.960 -0.069 0.000 0.208 102 G C 0.479 175.323 174.900 -0.094 0.000 1.152 102 G CA 0.047 45.119 45.100 -0.047 0.000 0.789 102 G HN 0.407 nan 8.290 nan 0.000 0.531 103 Q N -3.690 116.050 119.800 -0.101 0.000 2.630 103 Q HA 0.594 4.892 4.340 -0.069 0.000 0.295 103 Q C 0.121 175.945 176.000 -0.294 0.000 0.944 103 Q CA -0.497 55.139 55.803 -0.279 0.000 0.766 103 Q CB 1.267 29.873 28.738 -0.220 0.000 1.471 103 Q HN 0.421 nan 8.270 nan 0.000 0.416 104 G N 0.635 108.990 108.800 -0.740 0.000 3.709 104 G HA2 -0.176 3.742 3.960 -0.069 0.000 0.196 104 G HA3 -0.176 3.742 3.960 -0.069 0.000 0.196 104 G C 0.083 174.828 174.900 -0.259 0.000 1.177 104 G CA 0.046 44.897 45.100 -0.415 0.000 0.906 104 G HN 1.241 nan 8.290 nan 0.000 0.416 105 S N 0.814 116.449 115.700 -0.109 0.000 2.584 105 S HA 0.527 4.956 4.470 -0.069 0.000 0.270 105 S C 0.885 175.539 174.600 0.090 0.000 1.346 105 S CA 0.907 59.208 58.200 0.168 0.000 1.018 105 S CB 1.908 65.339 63.200 0.385 0.000 0.899 105 S HN 0.498 nan 8.310 nan 0.000 0.542 106 E N 0.873 121.229 120.200 0.260 0.000 2.057 106 E HA 0.042 4.351 4.350 -0.069 0.000 0.191 106 E C -0.077 176.591 176.600 0.114 0.000 0.959 106 E CA 0.411 56.921 56.400 0.183 0.000 0.828 106 E CB -0.229 29.519 29.700 0.079 0.000 0.800 106 E HN 0.788 nan 8.360 nan 0.000 0.460 107 H N 0.738 119.950 119.070 0.238 0.000 2.690 107 H HA 0.117 4.631 4.556 -0.070 0.000 0.365 107 H C -0.039 175.444 175.328 0.259 0.000 1.142 107 H CA 0.520 56.698 56.048 0.216 0.000 1.417 107 H CB 0.821 30.742 29.762 0.265 0.000 1.446 107 H HN 0.051 nan 8.280 nan 0.000 0.599 108 T N -0.864 113.791 114.554 0.170 0.000 2.893 108 T HA 0.561 4.870 4.350 -0.069 0.000 0.291 108 T C -0.732 173.911 174.700 -0.096 0.000 1.028 108 T CA -1.050 61.032 62.100 -0.030 0.000 0.995 108 T CB 1.195 70.010 68.868 -0.087 0.000 1.051 108 T HN 0.266 nan 8.240 nan 0.000 0.470 109 V N 2.930 122.722 119.914 -0.204 0.000 2.347 109 V HA 0.312 4.391 4.120 -0.069 0.000 0.280 109 V C -0.152 175.823 176.094 -0.198 0.000 1.021 109 V CA -0.441 61.717 62.300 -0.236 0.000 0.847 109 V CB 0.622 32.333 31.823 -0.187 0.000 0.990 109 V HN 1.122 nan 8.190 nan 0.000 0.444 110 D N 5.064 125.354 120.400 -0.183 0.000 2.701 110 D HA -0.185 4.414 4.640 -0.069 0.000 0.235 110 D C 1.070 177.305 176.300 -0.109 0.000 1.155 110 D CA 0.892 54.821 54.000 -0.117 0.000 0.649 110 D CB -0.405 40.350 40.800 -0.076 0.000 1.050 110 D HN 0.821 nan 8.370 nan 0.000 0.425 111 K N -2.652 117.676 120.400 -0.121 0.000 3.547 111 K HA -0.259 4.020 4.320 -0.069 0.000 0.309 111 K C 0.572 177.082 176.600 -0.150 0.000 1.324 111 K CA 1.334 57.554 56.287 -0.112 0.000 0.988 111 K CB -1.370 31.082 32.500 -0.081 0.000 1.261 111 K HN 0.600 nan 8.250 nan 0.000 0.444 112 K N 2.474 122.753 120.400 -0.202 0.000 2.339 112 K HA 0.123 4.401 4.320 -0.069 0.000 0.286 112 K C -0.453 175.924 176.600 -0.372 0.000 1.050 112 K CA 0.103 56.216 56.287 -0.291 0.000 0.956 112 K CB 0.507 32.790 32.500 -0.362 0.000 0.990 112 K HN -0.017 nan 8.250 nan 0.000 0.475 113 K N 3.623 123.814 120.400 -0.348 0.000 2.183 113 K HA 0.179 4.458 4.320 -0.069 0.000 0.274 113 K C -0.842 175.529 176.600 -0.383 0.000 1.009 113 K CA -0.645 55.444 56.287 -0.331 0.000 0.888 113 K CB 0.885 33.202 32.500 -0.306 0.000 1.078 113 K HN 0.390 nan 8.250 nan 0.000 0.459 114 Y N 0.208 120.369 120.300 -0.232 0.000 2.334 114 Y HA 0.132 4.641 4.550 -0.070 0.000 0.325 114 Y C 1.488 177.348 175.900 -0.066 0.000 1.308 114 Y CA 0.111 58.130 58.100 -0.136 0.000 1.389 114 Y CB 1.012 39.417 38.460 -0.092 0.000 1.328 114 Y HN 0.761 nan 8.280 nan 0.000 0.532 115 A N 1.059 123.999 122.820 0.199 0.000 1.902 115 A HA 0.273 4.551 4.320 -0.069 0.000 0.217 115 A C 0.873 178.561 177.584 0.172 0.000 1.181 115 A CA 1.889 53.998 52.037 0.122 0.000 0.623 115 A CB -0.620 18.436 19.000 0.094 0.000 0.818 115 A HN 0.772 nan 8.150 nan 0.000 0.443 116 A N -2.092 120.879 122.820 0.253 0.000 2.515 116 A HA 0.692 4.971 4.320 -0.069 0.000 0.299 116 A C -1.022 176.805 177.584 0.404 0.000 1.179 116 A CA -0.166 52.079 52.037 0.347 0.000 0.656 116 A CB 0.781 19.986 19.000 0.343 0.000 1.306 116 A HN 0.228 nan 8.150 nan 0.000 0.459 117 E N -0.301 120.172 120.200 0.455 0.000 2.311 117 E HA 0.484 4.792 4.350 -0.069 0.000 0.281 117 E C -2.129 174.597 176.600 0.209 0.000 0.905 117 E CA -0.573 56.030 56.400 0.339 0.000 0.778 117 E CB 1.819 31.719 29.700 0.333 0.000 1.240 117 E HN 0.696 nan 8.360 nan 0.000 0.410 118 L N 4.393 125.673 121.223 0.096 0.000 2.307 118 L HA 0.454 4.753 4.340 -0.069 0.000 0.282 118 L C -1.395 175.448 176.870 -0.046 0.000 1.051 118 L CA -0.055 54.651 54.840 -0.224 0.000 0.804 118 L CB 1.018 42.931 42.059 -0.244 0.000 1.197 118 L HN 0.627 nan 8.230 nan 0.000 0.431 119 H N 5.382 124.294 119.070 -0.263 0.000 2.906 119 H HA 0.431 4.945 4.556 -0.069 0.000 0.324 119 H C -1.207 174.014 175.328 -0.178 0.000 0.973 119 H CA -0.911 55.047 56.048 -0.149 0.000 1.321 119 H CB 1.378 31.056 29.762 -0.140 0.000 1.535 119 H HN 0.418 nan 8.280 nan 0.000 0.518 120 L N 4.387 125.665 121.223 0.091 0.000 2.255 120 L HA 0.220 4.519 4.340 -0.069 0.000 0.289 120 L C -0.252 176.652 176.870 0.056 0.000 1.046 120 L CA -0.488 54.403 54.840 0.084 0.000 0.816 120 L CB 1.182 43.339 42.059 0.164 0.000 1.197 120 L HN 0.373 nan 8.230 nan 0.000 0.427 121 V N 3.300 123.212 119.914 -0.003 0.000 2.465 121 V HA 0.371 4.450 4.120 -0.069 0.000 0.279 121 V C -0.390 175.694 176.094 -0.016 0.000 1.045 121 V CA -0.610 61.745 62.300 0.093 0.000 0.938 121 V CB 0.790 32.738 31.823 0.208 0.000 0.986 121 V HN 0.663 nan 8.190 nan 0.000 0.467 122 H N 3.168 122.335 119.070 0.162 0.000 2.747 122 H HA 0.647 5.163 4.556 -0.067 0.000 0.371 122 H C -0.759 174.786 175.328 0.361 0.000 1.161 122 H CA -0.834 55.330 56.048 0.193 0.000 1.167 122 H CB 1.530 31.352 29.762 0.100 0.000 1.732 122 H HN 0.783 nan 8.280 nan 0.000 0.544 123 W N 1.094 122.609 121.300 0.358 0.000 2.702 123 W HA 0.407 5.025 4.660 -0.069 0.000 0.331 123 W C -0.612 175.936 176.519 0.047 0.000 1.049 123 W CA -0.934 56.564 57.345 0.254 0.000 1.230 123 W CB 0.867 30.477 29.460 0.249 0.000 1.408 123 W HN 0.473 nan 8.180 nan 0.000 0.492 124 N N 3.604 122.281 118.700 -0.038 0.000 2.386 124 N HA -0.067 4.631 4.740 -0.069 0.000 0.273 124 N C 0.744 176.087 175.510 -0.278 0.000 1.331 124 N CA 0.848 53.495 53.050 -0.672 0.000 0.891 124 N CB 0.817 39.037 38.487 -0.445 0.000 1.139 124 N HN 0.568 nan 8.380 nan 0.000 0.487 128 Y N 1.543 121.886 120.300 0.072 0.000 2.524 128 Y HA 0.419 4.928 4.550 -0.069 0.000 0.266 128 Y C 1.751 177.727 175.900 0.127 0.000 1.180 128 Y CA 0.155 58.307 58.100 0.086 0.000 1.244 128 Y CB 1.002 39.499 38.460 0.062 0.000 1.125 128 Y HN 0.427 nan 8.280 nan 0.000 0.524 129 G N 0.813 109.806 108.800 0.321 0.000 2.779 129 G HA2 -0.371 3.548 3.960 -0.069 0.000 0.230 129 G HA3 -0.371 3.548 3.960 -0.069 0.000 0.230 129 G C 0.000 175.008 174.900 0.180 0.000 1.243 129 G CA 0.914 46.173 45.100 0.265 0.000 0.769 129 G HN 0.515 nan 8.290 nan 0.000 0.516 130 D N -2.157 118.155 120.400 -0.146 0.000 2.639 130 D HA 0.546 5.145 4.640 -0.069 0.000 0.271 130 D C 0.545 176.325 176.300 -0.866 0.000 1.254 130 D CA -0.170 53.312 54.000 -0.863 0.000 0.810 130 D CB -0.112 40.445 40.800 -0.404 0.000 1.351 130 D HN 0.293 nan 8.370 nan 0.000 0.427 131 F N 1.028 120.220 119.950 -1.263 0.000 2.069 131 F HA 0.026 4.515 4.527 -0.063 0.000 0.298 131 F C 2.257 177.876 175.800 -0.302 0.000 1.113 131 F CA 2.739 60.317 58.000 -0.703 0.000 1.214 131 F CB -0.582 38.083 39.000 -0.560 0.000 0.978 131 F HN 0.529 nan 8.300 nan 0.000 0.474 132 G N 0.488 109.209 108.800 -0.132 0.000 2.469 132 G HA2 -0.282 3.637 3.960 -0.069 0.000 0.219 132 G HA3 -0.282 3.637 3.960 -0.069 0.000 0.219 132 G C 1.725 176.506 174.900 -0.199 0.000 1.150 132 G CA 1.045 46.071 45.100 -0.124 0.000 0.763 132 G HN 0.244 nan 8.290 nan 0.000 0.561 133 K N 0.874 121.166 120.400 -0.179 0.000 2.103 133 K HA 0.178 4.457 4.320 -0.069 0.000 0.204 133 K C 2.847 179.300 176.600 -0.245 0.000 1.052 133 K CA 1.011 57.207 56.287 -0.151 0.000 0.945 133 K CB -0.818 31.652 32.500 -0.050 0.000 0.722 133 K HN 0.268 nan 8.250 nan 0.000 0.443 134 A N 1.738 124.428 122.820 -0.217 0.000 1.940 134 A HA -0.121 4.158 4.320 -0.069 0.000 0.219 134 A C 2.061 179.435 177.584 -0.349 0.000 1.176 134 A CA 1.766 53.671 52.037 -0.219 0.000 0.631 134 A CB -0.784 18.241 19.000 0.041 0.000 0.814 134 A HN 0.160 nan 8.150 nan 0.000 0.446 135 V N -2.779 116.869 119.914 -0.442 0.000 3.611 135 V HA 0.052 4.130 4.120 -0.069 0.000 0.281 135 V C 0.753 176.694 176.094 -0.254 0.000 1.247 135 V CA 1.134 63.202 62.300 -0.387 0.000 1.198 135 V CB -1.168 30.359 31.823 -0.493 0.000 0.977 135 V HN 0.610 nan 8.190 nan 0.000 0.445 136 Q N -0.282 119.355 119.800 -0.271 0.000 2.112 136 Q HA 0.362 4.661 4.340 -0.069 0.000 0.222 136 Q C -0.357 175.490 176.000 -0.255 0.000 0.798 136 Q CA -0.133 55.541 55.803 -0.215 0.000 1.060 136 Q CB 0.905 29.529 28.738 -0.190 0.000 1.184 136 Q HN 0.606 nan 8.270 nan 0.000 0.475 137 Q N 0.461 120.078 119.800 -0.305 0.000 2.397 137 Q HA 0.250 4.549 4.340 -0.069 0.000 0.275 137 Q C -2.010 173.913 176.000 -0.129 0.000 1.090 137 Q CA -1.971 53.654 55.803 -0.296 0.000 0.809 137 Q CB 1.906 30.242 28.738 -0.671 0.000 1.362 137 Q HN -0.089 nan 8.270 nan 0.000 0.431 138 P HA -0.134 nan 4.420 nan 0.000 0.222 138 P C 0.085 177.407 177.300 0.038 0.000 1.147 138 P CA 1.390 64.491 63.100 0.002 0.000 0.790 138 P CB 0.436 32.149 31.700 0.021 0.000 0.780 139 D N -1.707 118.746 120.400 0.088 0.000 2.720 139 D HA 0.156 4.754 4.640 -0.069 0.000 0.285 139 D C 1.474 177.952 176.300 0.298 0.000 1.359 139 D CA -0.491 53.612 54.000 0.173 0.000 0.818 139 D CB -0.868 40.053 40.800 0.202 0.000 1.108 139 D HN 0.018 nan 8.370 nan 0.000 0.474 140 G N 0.176 109.079 108.800 0.172 0.000 2.464 140 G HA2 0.157 4.076 3.960 -0.069 0.000 0.217 140 G HA3 0.157 4.076 3.960 -0.069 0.000 0.217 140 G C 0.616 175.688 174.900 0.286 0.000 1.138 140 G CA 0.269 45.493 45.100 0.208 0.000 0.793 140 G HN 0.275 nan 8.290 nan 0.000 0.539 141 L N -0.287 121.062 121.223 0.211 0.000 2.323 141 L HA 0.763 5.061 4.340 -0.069 0.000 0.265 141 L C -0.645 176.245 176.870 0.035 0.000 1.012 141 L CA -1.149 53.813 54.840 0.203 0.000 0.820 141 L CB 2.439 44.530 42.059 0.053 0.000 1.334 141 L HN 0.016 nan 8.230 nan 0.000 0.427 142 A N 1.792 124.585 122.820 -0.046 0.000 2.414 142 A HA 0.702 4.980 4.320 -0.069 0.000 0.286 142 A C -1.253 176.162 177.584 -0.283 0.000 1.073 142 A CA -0.394 51.412 52.037 -0.386 0.000 0.727 142 A CB 1.488 20.012 19.000 -0.793 0.000 1.215 142 A HN 0.317 nan 8.150 nan 0.000 0.430 143 V N 3.256 122.851 119.914 -0.532 0.000 2.384 143 V HA 0.396 4.474 4.120 -0.069 0.000 0.287 143 V C -0.507 175.374 176.094 -0.355 0.000 1.020 143 V CA -0.565 61.436 62.300 -0.499 0.000 0.850 143 V CB 1.436 32.579 31.823 -1.134 0.000 0.987 143 V HN 0.803 nan 8.190 nan 0.000 0.436 144 L N 5.275 126.441 121.223 -0.094 0.000 2.261 144 L HA 0.729 5.028 4.340 -0.069 0.000 0.289 144 L C 0.650 177.567 176.870 0.078 0.000 1.059 144 L CA 0.330 55.147 54.840 -0.039 0.000 0.816 144 L CB 0.605 42.665 42.059 0.003 0.000 1.191 144 L HN 0.717 nan 8.230 nan 0.000 0.431 145 G N 5.744 114.617 108.800 0.123 0.000 2.322 145 G HA2 0.595 4.513 3.960 -0.069 0.000 0.309 145 G HA3 0.595 4.513 3.960 -0.069 0.000 0.309 145 G C -1.025 173.830 174.900 -0.075 0.000 1.121 145 G CA -0.320 44.889 45.100 0.181 0.000 0.886 145 G HN 0.472 nan 8.290 nan 0.000 0.447 146 I N 2.154 122.681 120.570 -0.072 0.000 2.447 146 I HA 0.348 4.477 4.170 -0.069 0.000 0.287 146 I C -0.630 175.405 176.117 -0.136 0.000 1.023 146 I CA -0.677 60.539 61.300 -0.140 0.000 1.083 146 I CB 1.558 39.543 38.000 -0.025 0.000 1.245 146 I HN 0.276 nan 8.210 nan 0.000 0.434 147 F N 6.019 125.930 119.950 -0.065 0.000 2.459 147 F HA 0.407 4.892 4.527 -0.070 0.000 0.346 147 F C 0.082 175.777 175.800 -0.176 0.000 1.128 147 F CA -0.239 57.616 58.000 -0.242 0.000 1.268 147 F CB 0.371 38.810 39.000 -0.935 0.000 1.161 147 F HN 0.133 nan 8.300 nan 0.000 0.583 148 L N 3.083 124.406 121.223 0.167 0.000 2.346 148 L HA 0.483 4.782 4.340 -0.069 0.000 0.276 148 L C -0.507 176.471 176.870 0.180 0.000 1.006 148 L CA -0.702 54.222 54.840 0.141 0.000 0.817 148 L CB 1.894 44.042 42.059 0.149 0.000 1.272 148 L HN 0.612 nan 8.230 nan 0.000 0.421 149 K N 1.951 122.443 120.400 0.152 0.000 2.371 149 K HA 0.767 5.046 4.320 -0.069 0.000 0.251 149 K C -1.290 175.357 176.600 0.079 0.000 0.934 149 K CA -0.874 55.523 56.287 0.183 0.000 0.798 149 K CB 2.031 34.680 32.500 0.248 0.000 1.204 149 K HN 0.178 nan 8.250 nan 0.000 0.427 150 V N 2.391 122.334 119.914 0.049 0.000 2.555 150 V HA 0.474 4.553 4.120 -0.069 0.000 0.286 150 V C 0.761 176.862 176.094 0.013 0.000 1.044 150 V CA 1.015 63.319 62.300 0.008 0.000 1.026 150 V CB 0.380 32.199 31.823 -0.006 0.000 0.981 150 V HN 1.128 nan 8.190 nan 0.000 0.480 151 G N 3.577 112.377 108.800 0.001 0.000 2.667 151 G HA2 0.131 4.050 3.960 -0.069 0.000 0.081 151 G HA3 0.131 4.050 3.960 -0.069 0.000 0.081 151 G C -0.302 174.597 174.900 -0.001 0.000 1.105 151 G CA -0.085 45.018 45.100 0.005 0.000 1.326 151 G HN 0.579 nan 8.290 nan 0.000 0.603 152 S N 1.117 116.820 115.700 0.005 0.000 2.565 152 S HA 0.608 5.037 4.470 -0.069 0.000 0.276 152 S C 0.742 175.342 174.600 0.001 0.000 1.326 152 S CA 0.233 58.435 58.200 0.004 0.000 1.045 152 S CB 1.261 64.466 63.200 0.009 0.000 0.918 152 S HN 1.310 nan 8.310 nan 0.000 0.505 153 A N 2.150 124.969 122.820 -0.001 0.000 2.466 153 A HA 0.328 4.606 4.320 -0.069 0.000 0.238 153 A C 0.276 177.869 177.584 0.014 0.000 1.074 153 A CA -0.010 52.026 52.037 -0.002 0.000 0.774 153 A CB -0.005 18.996 19.000 0.002 0.000 1.015 153 A HN 0.571 nan 8.150 nan 0.000 0.498 154 K N 2.790 123.204 120.400 0.023 0.000 2.347 154 K HA 0.448 4.727 4.320 -0.069 0.000 0.262 154 K C -2.276 174.368 176.600 0.073 0.000 1.052 154 K CA -2.288 54.029 56.287 0.050 0.000 0.946 154 K CB 0.998 33.537 32.500 0.065 0.000 1.220 154 K HN 0.292 nan 8.250 nan 0.000 0.450 155 P HA -0.191 nan 4.420 nan 0.000 0.214 155 P C 0.871 178.235 177.300 0.107 0.000 1.172 155 P CA 1.616 64.758 63.100 0.069 0.000 0.925 155 P CB 0.145 31.873 31.700 0.046 0.000 0.793 156 G N -1.175 107.688 108.800 0.105 0.000 2.653 156 G HA2 -0.166 3.752 3.960 -0.069 0.000 0.212 156 G HA3 -0.166 3.752 3.960 -0.069 0.000 0.212 156 G C 1.176 176.273 174.900 0.329 0.000 1.138 156 G CA 0.215 45.394 45.100 0.133 0.000 0.782 156 G HN 0.266 nan 8.290 nan 0.000 0.535 157 L N -0.917 120.493 121.223 0.312 0.000 2.664 157 L HA 0.399 4.697 4.340 -0.069 0.000 0.233 157 L C 2.241 179.299 176.870 0.313 0.000 1.113 157 L CA 0.597 55.672 54.840 0.391 0.000 0.896 157 L CB 0.403 42.621 42.059 0.266 0.000 1.163 157 L HN 0.120 nan 8.230 nan 0.000 0.497 158 Q N 0.293 120.238 119.800 0.241 0.000 2.167 158 Q HA -0.177 4.122 4.340 -0.069 0.000 0.202 158 Q C 1.982 178.108 176.000 0.209 0.000 0.970 158 Q CA 1.709 57.616 55.803 0.173 0.000 0.855 158 Q CB -0.016 28.792 28.738 0.118 0.000 0.911 158 Q HN 0.468 nan 8.270 nan 0.000 0.438 159 K N -0.988 119.611 120.400 0.332 0.000 2.032 159 K HA -0.125 4.153 4.320 -0.069 0.000 0.209 159 K C 1.954 178.797 176.600 0.405 0.000 1.048 159 K CA 1.562 58.087 56.287 0.397 0.000 0.927 159 K CB -0.200 32.625 32.500 0.541 0.000 0.712 159 K HN 0.071 nan 8.250 nan 0.000 0.441 160 V N 1.037 121.143 119.914 0.319 0.000 2.295 160 V HA -0.245 3.833 4.120 -0.069 0.000 0.246 160 V C 2.304 178.270 176.094 -0.213 0.000 1.049 160 V CA 1.572 63.795 62.300 -0.128 0.000 1.024 160 V CB -0.391 31.413 31.823 -0.032 0.000 0.648 160 V HN 0.095 nan 8.190 nan 0.000 0.447 161 V N 0.327 120.226 119.914 -0.025 0.000 2.233 161 V HA -0.291 3.787 4.120 -0.069 0.000 0.247 161 V C 2.283 178.321 176.094 -0.093 0.000 1.050 161 V CA 2.372 64.643 62.300 -0.049 0.000 1.010 161 V CB -0.798 31.046 31.823 0.034 0.000 0.637 161 V HN 0.567 nan 8.190 nan 0.000 0.444 162 D N -0.485 119.903 120.400 -0.020 0.000 2.221 162 D HA -0.131 4.467 4.640 -0.069 0.000 0.204 162 D C 1.965 178.235 176.300 -0.051 0.000 0.982 162 D CA 1.206 55.195 54.000 -0.017 0.000 0.857 162 D CB -0.088 40.733 40.800 0.035 0.000 0.934 162 D HN 0.373 nan 8.370 nan 0.000 0.475 163 V N 0.663 120.525 119.914 -0.088 0.000 3.052 163 V HA -0.045 4.034 4.120 -0.069 0.000 0.254 163 V C 2.236 178.171 176.094 -0.264 0.000 1.100 163 V CA 0.386 62.605 62.300 -0.134 0.000 1.112 163 V CB -0.094 31.661 31.823 -0.113 0.000 0.738 163 V HN 0.144 nan 8.190 nan 0.000 0.469 164 L N 0.312 121.312 121.223 -0.371 0.000 2.261 164 L HA -0.197 4.101 4.340 -0.069 0.000 0.216 164 L C 2.395 179.110 176.870 -0.258 0.000 1.114 164 L CA 2.000 56.582 54.840 -0.430 0.000 0.777 164 L CB -0.748 40.994 42.059 -0.528 0.000 0.910 164 L HN 0.487 nan 8.230 nan 0.000 0.440 165 D N 0.086 120.378 120.400 -0.179 0.000 2.144 165 D HA -0.170 4.429 4.640 -0.069 0.000 0.199 165 D C 1.841 178.077 176.300 -0.106 0.000 0.984 165 D CA 1.445 55.374 54.000 -0.118 0.000 0.834 165 D CB 0.291 41.042 40.800 -0.083 0.000 0.955 165 D HN 0.271 nan 8.370 nan 0.000 0.465 166 S N -0.122 115.510 115.700 -0.114 0.000 2.561 166 S HA 0.044 4.472 4.470 -0.069 0.000 0.225 166 S C 1.440 175.975 174.600 -0.108 0.000 0.977 166 S CA 0.078 58.222 58.200 -0.093 0.000 0.926 166 S CB 0.052 63.206 63.200 -0.077 0.000 0.769 166 S HN 0.533 nan 8.310 nan 0.000 0.533 167 I N -1.731 118.752 120.570 -0.146 0.000 3.083 167 I HA 0.436 4.564 4.170 -0.069 0.000 0.336 167 I C 0.889 176.927 176.117 -0.131 0.000 1.497 167 I CA -0.479 60.736 61.300 -0.141 0.000 0.936 167 I CB 0.338 38.228 38.000 -0.183 0.000 1.671 167 I HN -0.117 nan 8.210 nan 0.000 0.535 168 K N 1.980 122.316 120.400 -0.106 0.000 2.032 168 K HA -0.083 4.196 4.320 -0.069 0.000 0.209 168 K C 0.909 177.470 176.600 -0.064 0.000 1.048 168 K CA 2.146 58.381 56.287 -0.087 0.000 0.927 168 K CB -0.004 32.457 32.500 -0.066 0.000 0.712 168 K HN 0.701 nan 8.250 nan 0.000 0.441 169 T N -1.038 113.484 114.554 -0.054 0.000 2.927 169 T HA 0.208 4.517 4.350 -0.069 0.000 0.281 169 T C -0.370 174.305 174.700 -0.042 0.000 0.998 169 T CA -1.064 61.013 62.100 -0.038 0.000 1.019 169 T CB 1.655 70.505 68.868 -0.030 0.000 1.061 169 T HN 0.116 nan 8.240 nan 0.000 0.518 170 K N 0.050 120.430 120.400 -0.033 0.000 2.451 170 K HA 0.336 4.614 4.320 -0.069 0.000 0.280 170 K C 1.353 177.921 176.600 -0.054 0.000 1.020 170 K CA 1.020 57.279 56.287 -0.047 0.000 1.008 170 K CB -0.499 31.971 32.500 -0.050 0.000 0.917 170 K HN 1.036 nan 8.250 nan 0.000 0.478 171 G N 3.501 112.264 108.800 -0.062 0.000 2.345 171 G HA2 -0.246 3.673 3.960 -0.069 0.000 0.218 171 G HA3 -0.246 3.673 3.960 -0.069 0.000 0.218 171 G C -0.295 174.572 174.900 -0.054 0.000 1.058 171 G CA -0.171 44.895 45.100 -0.055 0.000 0.632 171 G HN 0.603 nan 8.290 nan 0.000 0.508 172 K N 1.485 121.851 120.400 -0.057 0.000 2.355 172 K HA 0.466 4.744 4.320 -0.069 0.000 0.270 172 K C 0.101 176.657 176.600 -0.073 0.000 1.003 172 K CA 0.974 57.224 56.287 -0.061 0.000 0.957 172 K CB 0.902 33.362 32.500 -0.066 0.000 0.939 172 K HN 0.756 nan 8.250 nan 0.000 0.482 173 S N 0.152 115.810 115.700 -0.069 0.000 2.689 173 S HA 0.558 4.987 4.470 -0.069 0.000 0.274 173 S C -0.963 173.599 174.600 -0.064 0.000 1.176 173 S CA -1.107 57.048 58.200 -0.075 0.000 1.014 173 S CB 1.656 64.818 63.200 -0.063 0.000 1.071 173 S HN 0.630 nan 8.310 nan 0.000 0.478 174 A N 2.340 125.116 122.820 -0.073 0.000 2.312 174 A HA 0.702 4.980 4.320 -0.069 0.000 0.328 174 A C -0.306 177.282 177.584 0.007 0.000 1.158 174 A CA -0.767 51.248 52.037 -0.036 0.000 0.821 174 A CB 0.355 19.331 19.000 -0.040 0.000 1.170 174 A HN 0.819 nan 8.150 nan 0.000 0.490 175 D N 0.816 121.229 120.400 0.022 0.000 2.472 175 D HA 0.128 4.727 4.640 -0.069 0.000 0.248 175 D C -1.162 175.209 176.300 0.119 0.000 1.174 175 D CA 1.288 55.310 54.000 0.037 0.000 0.883 175 D CB 0.338 41.144 40.800 0.009 0.000 1.149 175 D HN 0.342 nan 8.370 nan 0.000 0.488 176 F N 2.387 122.277 119.950 -0.100 0.000 2.584 176 F HA 0.075 4.567 4.527 -0.058 0.000 0.328 176 F C 0.222 175.970 175.800 -0.086 0.000 1.407 176 F CA -0.702 57.237 58.000 -0.102 0.000 1.145 176 F CB 0.487 39.388 39.000 -0.166 0.000 1.440 176 F HN 0.051 nan 8.300 nan 0.000 0.580 177 T N -0.922 113.523 114.554 -0.182 0.000 2.910 177 T HA 0.302 4.611 4.350 -0.069 0.000 0.293 177 T C 0.436 175.017 174.700 -0.199 0.000 1.015 177 T CA -0.097 61.909 62.100 -0.158 0.000 1.094 177 T CB 0.916 69.731 68.868 -0.088 0.000 0.968 177 T HN 0.520 nan 8.240 nan 0.000 0.521 178 N N -0.901 117.730 118.700 -0.115 0.000 2.776 178 N HA -0.174 4.525 4.740 -0.069 0.000 0.249 178 N C -1.079 174.390 175.510 -0.069 0.000 1.111 178 N CA 0.669 53.674 53.050 -0.075 0.000 0.711 178 N CB -2.094 36.347 38.487 -0.077 0.000 1.065 178 N HN 0.696 nan 8.380 nan 0.000 0.556 179 F N 1.361 121.195 119.950 -0.194 0.000 2.411 179 F HA 0.336 4.827 4.527 -0.060 0.000 0.355 179 F C 0.257 176.147 175.800 0.150 0.000 1.117 179 F CA -1.047 56.903 58.000 -0.082 0.000 1.139 179 F CB 0.704 39.665 39.000 -0.065 0.000 1.120 179 F HN -0.024 nan 8.300 nan 0.000 0.493 180 D N 8.825 128.877 120.400 -0.581 0.000 2.339 180 D HA 0.193 4.792 4.640 -0.069 0.000 0.241 180 D C -1.704 174.344 176.300 -0.419 0.000 1.183 180 D CA -2.187 51.629 54.000 -0.306 0.000 0.859 180 D CB 1.702 42.379 40.800 -0.204 0.000 1.067 180 D HN 0.339 nan 8.370 nan 0.000 0.484 181 P HA -0.030 nan 4.420 nan 0.000 0.237 181 P C 0.969 178.388 177.300 0.198 0.000 1.178 181 P CA 0.287 63.529 63.100 0.236 0.000 0.766 181 P CB 0.457 32.284 31.700 0.212 0.000 0.876 182 R N -0.114 120.476 120.500 0.150 0.000 2.189 182 R HA 0.016 4.315 4.340 -0.069 0.000 0.223 182 R C 2.354 178.683 176.300 0.048 0.000 1.092 182 R CA 1.179 57.352 56.100 0.122 0.000 0.989 182 R CB -0.847 29.501 30.300 0.079 0.000 0.876 182 R HN 0.218 nan 8.270 nan 0.000 0.457 183 G N 0.249 109.049 108.800 0.001 0.000 2.956 183 G HA2 -0.035 3.884 3.960 -0.069 0.000 0.207 183 G HA3 -0.035 3.884 3.960 -0.069 0.000 0.207 183 G C 0.984 175.931 174.900 0.079 0.000 1.162 183 G CA 0.069 45.178 45.100 0.015 0.000 0.796 183 G HN 0.171 nan 8.290 nan 0.000 0.527 184 L N -0.052 121.230 121.223 0.098 0.000 2.906 184 L HA 0.420 4.719 4.340 -0.069 0.000 0.255 184 L C 0.115 177.027 176.870 0.069 0.000 1.166 184 L CA -0.151 54.756 54.840 0.112 0.000 0.977 184 L CB 0.325 42.449 42.059 0.109 0.000 1.313 184 L HN 0.014 nan 8.230 nan 0.000 0.549 185 L N 2.797 124.050 121.223 0.049 0.000 2.275 185 L HA 0.416 4.715 4.340 -0.069 0.000 0.288 185 L C -1.755 175.119 176.870 0.006 0.000 1.046 185 L CA -1.764 53.085 54.840 0.015 0.000 0.805 185 L CB 1.089 43.139 42.059 -0.015 0.000 1.193 185 L HN -0.117 nan 8.230 nan 0.000 0.426 186 P HA -0.001 nan 4.420 nan 0.000 0.272 186 P C 0.289 177.578 177.300 -0.018 0.000 1.254 186 P CA -0.292 62.806 63.100 -0.002 0.000 0.795 186 P CB 1.151 32.848 31.700 -0.004 0.000 1.022 187 E N 0.100 120.288 120.200 -0.019 0.000 2.031 187 E HA -0.101 4.208 4.350 -0.069 0.000 0.193 187 E C 0.761 177.335 176.600 -0.044 0.000 0.994 187 E CA 0.768 57.151 56.400 -0.029 0.000 0.800 187 E CB -0.127 29.558 29.700 -0.026 0.000 0.752 187 E HN 0.430 nan 8.360 nan 0.000 0.447 188 S N -0.863 114.803 115.700 -0.057 0.000 2.610 188 S HA 0.230 4.658 4.470 -0.069 0.000 0.273 188 S C 0.534 175.089 174.600 -0.076 0.000 1.274 188 S CA -0.615 57.537 58.200 -0.081 0.000 1.023 188 S CB 0.906 64.031 63.200 -0.124 0.000 0.962 188 S HN 0.309 nan 8.310 nan 0.000 0.523 189 L N 2.180 123.361 121.223 -0.069 0.000 2.857 189 L HA 0.321 4.620 4.340 -0.069 0.000 0.249 189 L C -0.180 176.703 176.870 0.021 0.000 1.172 189 L CA -0.328 54.498 54.840 -0.024 0.000 0.980 189 L CB 0.037 42.089 42.059 -0.013 0.000 1.299 189 L HN 0.520 nan 8.230 nan 0.000 0.535 190 D N 1.405 121.728 120.400 -0.129 0.000 2.443 190 D HA 0.188 4.787 4.640 -0.069 0.000 0.239 190 D C -0.448 175.744 176.300 -0.179 0.000 1.136 190 D CA 0.785 54.632 54.000 -0.256 0.000 0.879 190 D CB 0.709 41.073 40.800 -0.727 0.000 1.195 190 D HN 0.128 nan 8.370 nan 0.000 0.443 191 Y N -1.641 118.583 120.300 -0.127 0.000 2.670 191 Y HA 0.609 5.118 4.550 -0.068 0.000 0.334 191 Y C -1.536 174.310 175.900 -0.090 0.000 1.185 191 Y CA -1.452 56.578 58.100 -0.116 0.000 1.053 191 Y CB 1.144 39.595 38.460 -0.015 0.000 1.298 191 Y HN 0.245 nan 8.280 nan 0.000 0.459 192 W N 0.871 122.422 121.300 0.419 0.000 2.689 192 W HA 0.620 5.238 4.660 -0.070 0.000 0.340 192 W C -0.854 175.933 176.519 0.447 0.000 1.060 192 W CA -0.759 56.766 57.345 0.301 0.000 1.218 192 W CB 2.356 31.967 29.460 0.252 0.000 1.410 192 W HN 0.713 nan 8.180 nan 0.000 0.528 193 T N 2.749 117.661 114.554 0.597 0.000 2.952 193 T HA 0.619 4.928 4.350 -0.069 0.000 0.305 193 T C -1.641 173.322 174.700 0.437 0.000 1.064 193 T CA -0.233 62.149 62.100 0.470 0.000 1.008 193 T CB 1.131 70.237 68.868 0.398 0.000 1.078 193 T HN 0.313 nan 8.240 nan 0.000 0.459 194 Y N 2.524 122.975 120.300 0.252 0.000 2.609 194 Y HA 0.822 5.330 4.550 -0.070 0.000 0.336 194 Y C -3.220 172.820 175.900 0.232 0.000 1.129 194 Y CA -2.779 55.446 58.100 0.207 0.000 1.040 194 Y CB 0.863 39.435 38.460 0.186 0.000 1.310 194 Y HN 0.361 nan 8.280 nan 0.000 0.460 195 P HA 0.484 nan 4.420 nan 0.000 0.286 195 P C -0.499 176.884 177.300 0.137 0.000 1.269 195 P CA 0.396 63.542 63.100 0.076 0.000 0.787 195 P CB 1.958 33.730 31.700 0.121 0.000 0.920 196 G N 1.758 110.619 108.800 0.102 0.000 3.000 196 G HA2 0.623 4.542 3.960 -0.069 0.000 0.170 196 G HA3 0.623 4.542 3.960 -0.069 0.000 0.170 196 G C -0.881 174.173 174.900 0.257 0.000 1.160 196 G CA -0.188 45.082 45.100 0.283 0.000 0.945 196 G HN 0.668 nan 8.290 nan 0.000 0.593 197 S N -1.604 114.341 115.700 0.409 0.000 2.776 197 S HA 0.742 5.171 4.470 -0.069 0.000 0.292 197 S C -0.965 173.877 174.600 0.404 0.000 1.187 197 S CA -0.741 57.629 58.200 0.282 0.000 0.834 197 S CB 1.068 64.382 63.200 0.191 0.000 1.199 197 S HN 0.592 nan 8.310 nan 0.000 0.514 198 L N 1.355 122.719 121.223 0.235 0.000 2.418 198 L HA 0.405 4.704 4.340 -0.069 0.000 0.265 198 L C 1.531 178.554 176.870 0.255 0.000 1.143 198 L CA -0.176 54.830 54.840 0.276 0.000 0.809 198 L CB 1.461 43.610 42.059 0.150 0.000 1.124 198 L HN 1.095 nan 8.230 nan 0.000 0.456 199 T N -3.569 111.191 114.554 0.342 0.000 3.144 199 T HA 0.063 4.372 4.350 -0.069 0.000 0.249 199 T C 0.462 175.224 174.700 0.103 0.000 1.089 199 T CA 0.003 62.254 62.100 0.252 0.000 0.989 199 T CB -0.486 68.555 68.868 0.288 0.000 0.992 199 T HN 0.692 nan 8.240 nan 0.000 0.540 200 T N -0.999 113.464 114.554 -0.152 0.000 2.893 200 T HA 0.619 4.928 4.350 -0.069 0.000 0.291 200 T C -3.405 170.678 174.700 -1.029 0.000 1.028 200 T CA -2.500 59.133 62.100 -0.778 0.000 0.995 200 T CB 1.879 70.385 68.868 -0.605 0.000 1.051 200 T HN -0.230 nan 8.240 nan 0.000 0.470 201 P HA 0.110 nan 4.420 nan 0.000 0.265 201 P C -1.584 175.061 177.300 -1.091 0.000 1.187 201 P CA -0.992 60.982 63.100 -1.876 0.000 0.766 201 P CB 0.085 29.926 31.700 -3.098 0.000 0.820 202 P HA 0.017 nan 4.420 nan 0.000 0.252 202 P C 0.109 177.168 177.300 -0.402 0.000 1.265 202 P CA 0.327 63.047 63.100 -0.633 0.000 0.775 202 P CB -0.165 31.435 31.700 -0.167 0.000 1.128 203 L N -2.247 118.733 121.223 -0.406 0.000 3.678 203 L HA -0.199 4.100 4.340 -0.069 0.000 0.425 203 L C 0.223 177.061 176.870 -0.054 0.000 1.240 203 L CA 0.024 54.756 54.840 -0.180 0.000 0.876 203 L CB -2.271 39.707 42.059 -0.136 0.000 1.766 203 L HN 0.100 nan 8.230 nan 0.000 0.917 204 L N 0.924 122.115 121.223 -0.053 0.000 2.513 204 L HA 0.009 4.308 4.340 -0.069 0.000 0.272 204 L C 1.282 178.159 176.870 0.012 0.000 1.187 204 L CA 0.414 55.240 54.840 -0.024 0.000 0.895 204 L CB 0.061 42.090 42.059 -0.051 0.000 1.147 204 L HN 0.210 nan 8.230 nan 0.000 0.483 205 E N 3.080 123.294 120.200 0.022 0.000 1.972 205 E HA 0.030 4.338 4.350 -0.069 0.000 0.292 205 E C 0.238 176.848 176.600 0.017 0.000 1.193 205 E CA -0.128 56.301 56.400 0.048 0.000 1.228 205 E CB 0.283 30.018 29.700 0.057 0.000 1.167 205 E HN 0.676 nan 8.360 nan 0.000 0.479 206 C N 2.018 121.316 119.300 -0.003 0.000 3.657 206 C HA 0.223 4.641 4.460 -0.069 0.000 0.291 206 C C 0.242 175.208 174.990 -0.041 0.000 1.572 206 C CA -0.199 58.800 59.018 -0.032 0.000 1.818 206 C CB -0.356 27.337 27.740 -0.078 0.000 2.903 206 C HN 0.268 nan 8.230 nan 0.000 0.632 207 V N 1.986 121.860 119.914 -0.067 0.000 2.539 207 V HA 0.419 4.497 4.120 -0.069 0.000 0.292 207 V C 0.375 176.324 176.094 -0.241 0.000 1.045 207 V CA 0.199 62.369 62.300 -0.218 0.000 0.945 207 V CB 1.617 33.165 31.823 -0.459 0.000 0.993 207 V HN 0.385 nan 8.190 nan 0.000 0.464 208 T N 4.014 118.373 114.554 -0.324 0.000 2.801 208 T HA 0.330 4.639 4.350 -0.069 0.000 0.306 208 T C -0.653 173.803 174.700 -0.407 0.000 1.020 208 T CA -0.102 61.833 62.100 -0.275 0.000 0.948 208 T CB 0.119 68.834 68.868 -0.254 0.000 0.962 208 T HN 0.565 nan 8.240 nan 0.000 0.465 209 W N 4.247 125.320 121.300 -0.378 0.000 2.287 209 W HA 0.484 5.100 4.660 -0.073 0.000 0.313 209 W C -0.032 176.349 176.519 -0.230 0.000 1.267 209 W CA -0.870 56.257 57.345 -0.362 0.000 1.201 209 W CB 0.628 29.742 29.460 -0.576 0.000 1.196 209 W HN 0.334 nan 8.180 nan 0.000 0.536 210 I N 5.591 126.169 120.570 0.012 0.000 2.464 210 I HA 0.164 4.293 4.170 -0.069 0.000 0.277 210 I C -0.698 175.459 176.117 0.068 0.000 1.040 210 I CA -0.904 60.350 61.300 -0.076 0.000 1.153 210 I CB 0.473 38.235 38.000 -0.396 0.000 1.274 210 I HN 0.001 nan 8.210 nan 0.000 0.469 211 V N 6.653 126.706 119.914 0.231 0.000 2.333 211 V HA 0.361 4.440 4.120 -0.069 0.000 0.274 211 V C 0.588 176.855 176.094 0.288 0.000 1.028 211 V CA -0.625 61.778 62.300 0.172 0.000 0.851 211 V CB 1.631 33.524 31.823 0.116 0.000 1.000 211 V HN 0.434 nan 8.190 nan 0.000 0.456 212 L N 4.423 125.714 121.223 0.113 0.000 2.456 212 L HA 0.238 4.537 4.340 -0.069 0.000 0.272 212 L C 1.689 178.690 176.870 0.218 0.000 1.189 212 L CA 0.037 54.942 54.840 0.109 0.000 0.846 212 L CB 0.422 42.493 42.059 0.020 0.000 1.111 212 L HN 0.689 nan 8.230 nan 0.000 0.475 213 K N 2.326 122.757 120.400 0.052 0.000 2.062 213 K HA -0.054 4.225 4.320 -0.069 0.000 0.205 213 K C 0.677 177.397 176.600 0.200 0.000 1.051 213 K CA 0.754 57.142 56.287 0.169 0.000 0.941 213 K CB 0.231 32.455 32.500 -0.460 0.000 0.719 213 K HN 0.617 nan 8.250 nan 0.000 0.440 214 E N 2.975 123.194 120.200 0.033 0.000 2.217 214 E HA 0.108 4.417 4.350 -0.069 0.000 0.279 214 E C -2.339 174.297 176.600 0.059 0.000 1.068 214 E CA -2.287 54.134 56.400 0.036 0.000 0.882 214 E CB 0.913 30.596 29.700 -0.028 0.000 1.039 214 E HN 0.211 nan 8.360 nan 0.000 0.418 215 P HA 0.187 nan 4.420 nan 0.000 0.282 215 P C -0.218 177.103 177.300 0.035 0.000 1.259 215 P CA -0.380 62.722 63.100 0.004 0.000 0.826 215 P CB 0.988 32.594 31.700 -0.156 0.000 1.064 216 I N -1.265 119.329 120.570 0.041 0.000 2.664 216 I HA 0.581 4.709 4.170 -0.069 0.000 0.308 216 I C 0.030 176.182 176.117 0.058 0.000 0.984 216 I CA -0.855 60.476 61.300 0.052 0.000 1.213 216 I CB 1.581 39.620 38.000 0.065 0.000 1.379 216 I HN 0.262 nan 8.210 nan 0.000 0.501 217 S N 4.291 120.020 115.700 0.049 0.000 2.473 217 S HA 0.764 5.193 4.470 -0.069 0.000 0.307 217 S C -0.382 174.229 174.600 0.017 0.000 1.094 217 S CA -0.611 57.614 58.200 0.041 0.000 1.070 217 S CB 1.438 64.663 63.200 0.041 0.000 1.019 217 S HN 0.875 nan 8.310 nan 0.000 0.480 218 V N 0.477 120.385 119.914 -0.011 0.000 3.019 218 V HA 0.905 4.984 4.120 -0.069 0.000 0.317 218 V C 0.325 176.385 176.094 -0.058 0.000 1.094 218 V CA -0.708 61.561 62.300 -0.050 0.000 1.000 218 V CB 1.191 32.936 31.823 -0.130 0.000 1.060 218 V HN 1.146 nan 8.190 nan 0.000 0.443 219 S N 0.704 116.365 115.700 -0.064 0.000 2.614 219 S HA 0.253 4.682 4.470 -0.069 0.000 0.265 219 S C 1.388 175.940 174.600 -0.080 0.000 1.303 219 S CA 0.442 58.609 58.200 -0.054 0.000 1.000 219 S CB 1.171 64.348 63.200 -0.039 0.000 0.935 219 S HN 1.399 nan 8.310 nan 0.000 0.551 220 S N 0.755 116.421 115.700 -0.056 0.000 2.368 220 S HA -0.135 4.293 4.470 -0.069 0.000 0.225 220 S C 1.533 176.091 174.600 -0.070 0.000 1.030 220 S CA 1.678 59.843 58.200 -0.057 0.000 0.999 220 S CB -0.920 62.262 63.200 -0.030 0.000 0.844 220 S HN 0.802 nan 8.310 nan 0.000 0.459 221 E N 1.280 121.446 120.200 -0.056 0.000 2.153 221 E HA -0.121 4.188 4.350 -0.069 0.000 0.194 221 E C 2.326 178.879 176.600 -0.077 0.000 0.988 221 E CA 1.287 57.656 56.400 -0.051 0.000 0.811 221 E CB -0.241 29.439 29.700 -0.034 0.000 0.746 221 E HN 0.655 nan 8.360 nan 0.000 0.466 222 Q N 0.110 119.844 119.800 -0.109 0.000 1.965 222 Q HA -0.109 4.189 4.340 -0.069 0.000 0.200 222 Q C 2.489 178.314 176.000 -0.292 0.000 0.981 222 Q CA 1.847 57.555 55.803 -0.160 0.000 0.834 222 Q CB -0.390 28.244 28.738 -0.174 0.000 0.900 222 Q HN 0.403 nan 8.270 nan 0.000 0.426 223 V N -0.550 119.120 119.914 -0.408 0.000 2.453 223 V HA -0.276 3.803 4.120 -0.069 0.000 0.252 223 V C 2.175 178.092 176.094 -0.295 0.000 1.068 223 V CA 1.560 63.522 62.300 -0.565 0.000 1.070 223 V CB -1.069 30.527 31.823 -0.378 0.000 0.664 223 V HN 0.271 nan 8.190 nan 0.000 0.461 224 L N -0.071 121.061 121.223 -0.152 0.000 1.990 224 L HA -0.234 4.065 4.340 -0.069 0.000 0.213 224 L C 2.968 179.812 176.870 -0.044 0.000 1.072 224 L CA 2.564 57.366 54.840 -0.063 0.000 0.755 224 L CB -0.659 41.375 42.059 -0.041 0.000 0.889 224 L HN 0.297 nan 8.230 nan 0.000 0.432 225 K N -1.007 119.365 120.400 -0.046 0.000 2.211 225 K HA -0.176 4.103 4.320 -0.069 0.000 0.204 225 K C 1.993 178.575 176.600 -0.031 0.000 1.047 225 K CA 1.141 57.408 56.287 -0.032 0.000 0.935 225 K CB -0.198 32.280 32.500 -0.037 0.000 0.728 225 K HN 0.090 nan 8.250 nan 0.000 0.452 226 F N 1.548 121.255 119.950 -0.405 0.000 2.134 226 F HA -0.101 4.394 4.527 -0.053 0.000 0.299 226 F C 2.063 177.646 175.800 -0.363 0.000 1.097 226 F CA 1.225 58.806 58.000 -0.698 0.000 1.264 226 F CB -0.250 37.926 39.000 -1.374 0.000 1.001 226 F HN -0.087 nan 8.300 nan 0.000 0.479 227 R N 0.025 120.542 120.500 0.027 0.000 2.328 227 R HA -0.087 4.211 4.340 -0.069 0.000 0.207 227 R C 1.729 178.103 176.300 0.124 0.000 1.056 227 R CA 0.623 56.858 56.100 0.225 0.000 1.016 227 R CB -0.249 30.162 30.300 0.186 0.000 0.872 227 R HN 0.290 nan 8.270 nan 0.000 0.471 228 K N 0.389 120.814 120.400 0.043 0.000 2.365 228 K HA 0.086 4.365 4.320 -0.069 0.000 0.197 228 K C 0.633 177.226 176.600 -0.010 0.000 1.042 228 K CA 0.144 56.436 56.287 0.008 0.000 0.987 228 K CB 0.164 32.651 32.500 -0.021 0.000 0.779 228 K HN 0.093 nan 8.250 nan 0.000 0.484 229 L N 1.388 122.610 121.223 -0.003 0.000 2.479 229 L HA -0.039 4.260 4.340 -0.069 0.000 0.270 229 L C 0.103 176.928 176.870 -0.075 0.000 1.236 229 L CA 0.369 55.191 54.840 -0.030 0.000 0.823 229 L CB 0.196 42.280 42.059 0.043 0.000 1.098 229 L HN 0.179 nan 8.230 nan 0.000 0.500 230 N N -0.396 118.251 118.700 -0.088 0.000 2.269 230 N HA 0.265 4.963 4.740 -0.069 0.000 0.304 230 N C -0.187 175.286 175.510 -0.062 0.000 1.072 230 N CA -0.700 52.301 53.050 -0.083 0.000 0.802 230 N CB 1.649 40.126 38.487 -0.017 0.000 1.348 230 N HN 0.348 nan 8.380 nan 0.000 0.484 231 F N 0.408 120.373 119.950 0.026 0.000 2.416 231 F HA 0.015 4.478 4.527 -0.106 0.000 0.296 231 F C 1.551 177.325 175.800 -0.045 0.000 1.099 231 F CA 0.075 58.071 58.000 -0.007 0.000 1.427 231 F CB -0.200 38.807 39.000 0.011 0.000 1.079 231 F HN 0.487 nan 8.300 nan 0.000 0.536 232 N N 0.612 119.404 118.700 0.154 0.000 2.408 232 N HA 0.218 4.916 4.740 -0.069 0.000 0.260 232 N C 0.455 175.976 175.510 0.018 0.000 1.242 232 N CA 0.173 53.260 53.050 0.062 0.000 0.959 232 N CB 0.743 39.263 38.487 0.055 0.000 1.201 232 N HN 0.073 nan 8.380 nan 0.000 0.511 233 G N -0.902 107.895 108.800 -0.005 0.000 2.528 233 G HA2 0.166 4.084 3.960 -0.069 0.000 0.289 233 G HA3 0.166 4.084 3.960 -0.069 0.000 0.289 233 G C -0.409 174.484 174.900 -0.012 0.000 1.192 233 G CA -0.594 44.496 45.100 -0.018 0.000 0.921 233 G HN 0.778 nan 8.290 nan 0.000 0.512 234 E N -0.646 119.544 120.200 -0.017 0.000 2.442 234 E HA 0.323 4.632 4.350 -0.069 0.000 0.262 234 E C 1.139 177.733 176.600 -0.010 0.000 1.004 234 E CA 0.611 57.002 56.400 -0.015 0.000 0.928 234 E CB 0.053 29.741 29.700 -0.019 0.000 0.937 234 E HN 1.232 nan 8.360 nan 0.000 0.446 235 G N 3.285 112.081 108.800 -0.007 0.000 2.246 235 G HA2 -0.277 3.641 3.960 -0.069 0.000 0.273 235 G HA3 -0.277 3.641 3.960 -0.069 0.000 0.273 235 G C -0.434 174.466 174.900 -0.001 0.000 1.055 235 G CA 0.672 45.770 45.100 -0.004 0.000 0.851 235 G HN 0.590 nan 8.290 nan 0.000 0.500 236 E N -0.829 119.373 120.200 0.003 0.000 2.416 236 E HA 0.461 4.770 4.350 -0.069 0.000 0.273 236 E C -2.812 173.796 176.600 0.014 0.000 0.935 236 E CA -2.411 53.993 56.400 0.007 0.000 0.784 236 E CB 1.572 31.275 29.700 0.006 0.000 1.301 236 E HN 0.049 nan 8.360 nan 0.000 0.454 237 P HA -0.071 nan 4.420 nan 0.000 0.262 237 P C -0.842 176.480 177.300 0.036 0.000 1.182 237 P CA 0.356 63.471 63.100 0.025 0.000 0.761 237 P CB 0.370 32.085 31.700 0.025 0.000 0.795 238 E N 2.872 123.095 120.200 0.037 0.000 2.217 238 E HA 0.042 4.350 4.350 -0.069 0.000 0.279 238 E C -0.730 175.913 176.600 0.072 0.000 1.068 238 E CA -0.234 56.194 56.400 0.046 0.000 0.882 238 E CB 0.308 30.028 29.700 0.034 0.000 1.039 238 E HN 0.335 nan 8.360 nan 0.000 0.418 239 E N 4.617 124.879 120.200 0.104 0.000 2.141 239 E HA 0.240 4.548 4.350 -0.069 0.000 0.259 239 E C -0.572 176.119 176.600 0.151 0.000 0.883 239 E CA -0.372 56.131 56.400 0.172 0.000 0.744 239 E CB 1.195 31.046 29.700 0.251 0.000 1.150 239 E HN 0.489 nan 8.360 nan 0.000 0.420 240 L N 2.564 123.844 121.223 0.095 0.000 2.506 240 L HA 0.062 4.361 4.340 -0.069 0.000 0.281 240 L C 0.650 177.381 176.870 -0.232 0.000 1.228 240 L CA 0.314 55.151 54.840 -0.005 0.000 0.850 240 L CB 0.287 42.379 42.059 0.054 0.000 1.110 240 L HN 0.555 nan 8.230 nan 0.000 0.496 241 M N 5.590 124.890 119.600 -0.500 0.000 2.497 241 M HA 0.339 4.778 4.480 -0.069 0.000 0.336 241 M C -0.802 175.256 176.300 -0.402 0.000 1.378 241 M CA -0.363 54.178 55.300 -1.265 0.000 1.375 241 M CB -0.060 32.072 32.600 -0.779 0.000 1.337 241 M HN 0.430 nan 8.290 nan 0.000 0.461 242 V N 0.976 120.773 119.914 -0.194 0.000 3.049 242 V HA 0.574 4.652 4.120 -0.069 0.000 0.309 242 V C -0.445 175.734 176.094 0.142 0.000 1.148 242 V CA -0.862 61.478 62.300 0.066 0.000 0.990 242 V CB 1.989 33.948 31.823 0.226 0.000 1.039 242 V HN 0.757 nan 8.190 nan 0.000 0.430 243 D N 2.247 122.727 120.400 0.134 0.000 2.746 243 D HA -0.149 4.449 4.640 -0.069 0.000 0.236 243 D C 0.211 176.443 176.300 -0.113 0.000 1.129 243 D CA 1.362 55.522 54.000 0.267 0.000 0.691 243 D CB -0.875 40.073 40.800 0.247 0.000 1.077 243 D HN 1.084 nan 8.370 nan 0.000 0.432 244 N N 0.460 118.995 118.700 -0.275 0.000 2.802 244 N HA 0.076 4.775 4.740 -0.069 0.000 0.288 244 N C -0.039 175.287 175.510 -0.306 0.000 1.268 244 N CA -0.524 51.931 53.050 -0.992 0.000 1.035 244 N CB -0.439 37.601 38.487 -0.746 0.000 1.353 244 N HN 0.413 nan 8.380 nan 0.000 0.522 245 W N -0.548 120.738 121.300 -0.022 0.000 2.761 245 W HA 0.556 5.173 4.660 -0.071 0.000 0.340 245 W C -0.460 176.217 176.519 0.263 0.000 1.072 245 W CA -1.103 56.334 57.345 0.153 0.000 1.215 245 W CB 0.734 30.255 29.460 0.101 0.000 1.420 245 W HN -0.118 nan 8.180 nan 0.000 0.519 246 R N 2.888 123.590 120.500 0.337 0.000 2.368 246 R HA 0.467 4.765 4.340 -0.069 0.000 0.302 246 R C -2.323 174.099 176.300 0.203 0.000 1.002 246 R CA -1.490 54.686 56.100 0.127 0.000 0.929 246 R CB 1.425 31.831 30.300 0.177 0.000 1.073 246 R HN 0.100 nan 8.270 nan 0.000 0.464 247 P HA 0.065 nan 4.420 nan 0.000 0.272 247 P C -1.143 176.196 177.300 0.064 0.000 1.240 247 P CA -0.237 62.973 63.100 0.184 0.000 0.791 247 P CB 0.679 32.397 31.700 0.029 0.000 0.978 248 A N 1.860 124.708 122.820 0.048 0.000 2.498 248 A HA 0.181 4.460 4.320 -0.069 0.000 0.239 248 A C 0.184 177.737 177.584 -0.053 0.000 1.068 248 A CA 0.215 52.227 52.037 -0.041 0.000 0.766 248 A CB -0.367 18.603 19.000 -0.051 0.000 1.003 248 A HN 0.404 nan 8.150 nan 0.000 0.497 249 Q N 0.702 120.459 119.800 -0.072 0.000 2.240 249 Q HA 0.481 4.779 4.340 -0.069 0.000 0.260 249 Q C -2.529 173.435 176.000 -0.059 0.000 1.018 249 Q CA -2.125 53.645 55.803 -0.054 0.000 0.898 249 Q CB 0.107 28.828 28.738 -0.028 0.000 1.301 249 Q HN 0.473 nan 8.270 nan 0.000 0.469 250 P HA -0.035 nan 4.420 nan 0.000 0.264 250 P C 0.478 177.753 177.300 -0.041 0.000 1.193 250 P CA -0.046 63.029 63.100 -0.042 0.000 0.763 250 P CB 0.469 32.150 31.700 -0.031 0.000 0.810 251 L N 4.252 125.441 121.223 -0.056 0.000 2.109 251 L HA -0.072 4.227 4.340 -0.069 0.000 0.207 251 L C 1.109 177.969 176.870 -0.016 0.000 1.086 251 L CA 1.594 56.397 54.840 -0.062 0.000 0.760 251 L CB -0.780 41.228 42.059 -0.084 0.000 0.910 251 L HN 0.416 nan 8.230 nan 0.000 0.437 252 K N -1.049 119.343 120.400 -0.013 0.000 1.844 252 K HA -0.377 3.902 4.320 -0.069 0.000 0.160 252 K C 0.449 177.056 176.600 0.010 0.000 1.448 252 K CA 1.725 58.013 56.287 0.002 0.000 0.446 252 K CB -1.374 31.134 32.500 0.014 0.000 0.635 252 K HN 0.369 nan 8.250 nan 0.000 0.848 253 N N 2.083 120.797 118.700 0.024 0.000 3.052 253 N HA 0.093 4.791 4.740 -0.069 0.000 0.302 253 N C -0.945 174.593 175.510 0.045 0.000 1.332 253 N CA 0.070 53.137 53.050 0.029 0.000 1.129 253 N CB 0.192 38.696 38.487 0.028 0.000 1.436 253 N HN 0.208 nan 8.380 nan 0.000 0.536 254 R N -0.285 120.244 120.500 0.049 0.000 2.892 254 R HA 0.421 4.719 4.340 -0.069 0.000 0.265 254 R C -0.983 175.355 176.300 0.062 0.000 1.025 254 R CA -0.866 55.281 56.100 0.079 0.000 0.982 254 R CB 1.584 31.959 30.300 0.125 0.000 1.185 254 R HN 0.188 nan 8.270 nan 0.000 0.484 255 Q N 1.808 121.662 119.800 0.090 0.000 2.347 255 Q HA 0.404 4.702 4.340 -0.069 0.000 0.271 255 Q C -1.350 174.724 176.000 0.123 0.000 1.064 255 Q CA -0.746 55.102 55.803 0.076 0.000 0.800 255 Q CB 2.163 30.938 28.738 0.062 0.000 1.304 255 Q HN 0.538 nan 8.270 nan 0.000 0.438 256 I N 3.117 123.749 120.570 0.103 0.000 2.321 256 I HA 0.307 4.436 4.170 -0.069 0.000 0.291 256 I C -0.042 176.178 176.117 0.172 0.000 0.998 256 I CA -0.241 61.162 61.300 0.172 0.000 1.227 256 I CB 1.163 39.221 38.000 0.097 0.000 1.368 256 I HN 0.203 nan 8.210 nan 0.000 0.466 257 K N 5.302 125.823 120.400 0.201 0.000 2.182 257 K HA 0.773 5.052 4.320 -0.069 0.000 0.262 257 K C -0.556 176.107 176.600 0.105 0.000 0.957 257 K CA -0.684 55.672 56.287 0.115 0.000 0.842 257 K CB 1.910 34.447 32.500 0.061 0.000 1.099 257 K HN 0.645 nan 8.250 nan 0.000 0.438 258 A N 1.078 123.874 122.820 -0.040 0.000 2.306 258 A HA 0.218 4.496 4.320 -0.069 0.000 0.314 258 A C 0.873 178.238 177.584 -0.364 0.000 1.164 258 A CA -0.538 51.291 52.037 -0.347 0.000 0.822 258 A CB 0.652 19.240 19.000 -0.687 0.000 1.130 258 A HN 0.816 nan 8.150 nan 0.000 0.496 259 S N 0.987 116.366 115.700 -0.534 0.000 2.603 259 S HA 0.249 4.678 4.470 -0.069 0.000 0.220 259 S C 0.185 174.837 174.600 0.087 0.000 0.967 259 S CA 0.354 58.303 58.200 -0.418 0.000 0.920 259 S CB -0.759 61.781 63.200 -1.099 0.000 0.773 259 S HN 1.028 nan 8.310 nan 0.000 0.529 260 F N -0.468 119.429 119.950 -0.089 0.000 2.640 260 F HA 0.831 5.316 4.527 -0.069 0.000 0.324 260 F C -0.470 175.155 175.800 -0.292 0.000 1.077 260 F CA -1.756 56.132 58.000 -0.186 0.000 0.965 260 F CB 1.107 39.950 39.000 -0.262 0.000 1.351 260 F HN -0.121 nan 8.300 nan 0.000 0.487 261 K N 0.000 120.139 120.400 -0.435 0.000 2.780 261 K HA 0.000 4.279 4.320 -0.069 0.000 0.191 261 K CA 0.000 56.027 56.287 -0.434 0.000 0.838 261 K CB 0.000 32.152 32.500 -0.581 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543