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 3bet_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 0.000 175.379 175.328 0.085 0.000 0.993 3 H CA 0.000 56.053 56.048 0.008 0.000 1.023 3 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 4 H N 0.388 119.371 119.070 -0.145 0.000 2.509 4 H HA 0.156 4.677 4.556 -0.058 0.000 0.359 4 H C 0.412 175.634 175.328 -0.176 0.000 1.253 4 H CA -0.450 55.540 56.048 -0.097 0.000 1.373 4 H CB 0.782 30.500 29.762 -0.074 0.000 1.555 4 H HN 0.524 nan 8.280 nan 0.000 0.586 5 W N 2.260 123.539 121.300 -0.035 0.000 2.187 5 W HA 0.325 4.974 4.660 -0.018 0.000 0.348 5 W C -0.685 175.738 176.519 -0.160 0.000 1.282 5 W CA 0.193 57.456 57.345 -0.138 0.000 1.271 5 W CB -0.287 28.933 29.460 -0.401 0.000 1.170 5 W HN 0.695 nan 8.180 nan 0.000 0.583 6 G N 1.670 110.547 108.800 0.128 0.000 2.677 6 G HA2 0.397 4.324 3.960 -0.055 0.000 0.283 6 G HA3 0.397 4.324 3.960 -0.055 0.000 0.283 6 G C -1.723 173.143 174.900 -0.056 0.000 1.221 6 G CA -0.712 44.283 45.100 -0.175 0.000 0.851 6 G HN 0.477 nan 8.290 nan 0.000 0.504 7 Y N 0.721 120.997 120.300 -0.041 0.000 2.641 7 Y HA 0.441 4.950 4.550 -0.068 0.000 0.248 7 Y C 1.589 177.431 175.900 -0.098 0.000 1.170 7 Y CA -0.146 57.941 58.100 -0.023 0.000 1.201 7 Y CB 1.023 39.457 38.460 -0.043 0.000 1.232 7 Y HN 0.653 nan 8.280 nan 0.000 0.537 8 G N -0.009 108.795 108.800 0.007 0.000 2.563 8 G HA2 0.082 4.010 3.960 -0.055 0.000 0.283 8 G HA3 0.082 4.010 3.960 -0.055 0.000 0.283 8 G C 0.982 175.887 174.900 0.009 0.000 1.309 8 G CA -0.310 44.799 45.100 0.016 0.000 1.022 8 G HN -0.053 nan 8.290 nan 0.000 0.501 9 K N -0.724 119.675 120.400 -0.002 0.000 2.097 9 K HA -0.094 4.194 4.320 -0.055 0.000 0.206 9 K C 1.889 178.365 176.600 -0.206 0.000 1.049 9 K CA 1.370 57.582 56.287 -0.125 0.000 0.933 9 K CB -0.173 32.191 32.500 -0.227 0.000 0.717 9 K HN 0.624 nan 8.250 nan 0.000 0.442 10 H N -0.941 118.140 119.070 0.018 0.000 2.586 10 H HA 0.076 4.598 4.556 -0.057 0.000 0.273 10 H C 0.595 175.678 175.328 -0.409 0.000 0.997 10 H CA 0.531 56.487 56.048 -0.154 0.000 1.177 10 H CB 0.288 30.056 29.762 0.010 0.000 1.471 10 H HN 0.288 nan 8.280 nan 0.000 0.538 11 N N -0.701 117.934 118.700 -0.108 0.000 2.081 11 N HA 0.092 4.799 4.740 -0.055 0.000 0.230 11 N C 0.729 176.341 175.510 0.169 0.000 1.351 11 N CA 0.230 53.239 53.050 -0.068 0.000 0.840 11 N CB -0.087 38.259 38.487 -0.235 0.000 1.189 11 N HN 0.148 nan 8.380 nan 0.000 0.503 12 G N 1.387 110.244 108.800 0.095 0.000 2.611 12 G HA2 0.278 4.205 3.960 -0.055 0.000 0.273 12 G HA3 0.278 4.205 3.960 -0.055 0.000 0.273 12 G C -1.442 173.057 174.900 -0.668 0.000 1.305 12 G CA -1.011 44.018 45.100 -0.119 0.000 1.010 12 G HN -0.064 nan 8.290 nan 0.000 0.509 13 P HA -0.141 nan 4.420 nan 0.000 0.218 13 P C 1.493 178.294 177.300 -0.832 0.000 1.152 13 P CA 1.218 63.238 63.100 -1.800 0.000 0.857 13 P CB 0.228 31.241 31.700 -1.144 0.000 0.787 14 E N -2.172 117.751 120.200 -0.462 0.000 2.482 14 E HA -0.115 4.202 4.350 -0.055 0.000 0.196 14 E C 1.514 178.020 176.600 -0.156 0.000 1.047 14 E CA 0.827 57.065 56.400 -0.270 0.000 0.869 14 E CB -0.593 28.936 29.700 -0.285 0.000 0.836 14 E HN 0.548 nan 8.360 nan 0.000 0.520 15 H N -1.856 117.192 119.070 -0.037 0.000 2.639 15 H HA 0.019 4.543 4.556 -0.053 0.000 0.267 15 H C 1.270 176.721 175.328 0.206 0.000 0.958 15 H CA 0.014 56.125 56.048 0.105 0.000 1.221 15 H CB 0.173 30.018 29.762 0.139 0.000 1.446 15 H HN 0.199 nan 8.280 nan 0.000 0.512 16 W N 2.003 123.409 121.300 0.176 0.000 2.331 16 W HA -0.180 4.447 4.660 -0.054 0.000 0.291 16 W C 2.434 179.044 176.519 0.153 0.000 1.214 16 W CA 1.492 58.930 57.345 0.156 0.000 1.228 16 W CB -1.340 28.141 29.460 0.035 0.000 1.135 16 W HN 0.588 nan 8.180 nan 0.000 0.537 17 H N -0.714 118.535 119.070 0.298 0.000 2.456 17 H HA -0.048 4.476 4.556 -0.054 0.000 0.296 17 H C 1.874 177.276 175.328 0.123 0.000 1.079 17 H CA 1.933 58.091 56.048 0.183 0.000 1.322 17 H CB -0.652 29.169 29.762 0.097 0.000 1.388 17 H HN 0.036 nan 8.280 nan 0.000 0.538 18 K N -0.024 120.049 120.400 -0.545 0.000 2.057 18 K HA -0.122 4.165 4.320 -0.055 0.000 0.207 18 K C 1.429 177.915 176.600 -0.190 0.000 1.049 18 K CA 1.633 57.709 56.287 -0.351 0.000 0.931 18 K CB 0.041 32.368 32.500 -0.288 0.000 0.714 18 K HN 0.298 nan 8.250 nan 0.000 0.440 19 D N -0.934 119.341 120.400 -0.209 0.000 2.271 19 D HA 0.021 4.628 4.640 -0.055 0.000 0.206 19 D C -0.406 175.371 176.300 -0.872 0.000 0.967 19 D CA 0.733 54.416 54.000 -0.528 0.000 0.867 19 D CB 0.389 40.813 40.800 -0.628 0.000 0.960 19 D HN -0.007 nan 8.370 nan 0.000 0.509 20 F N -0.648 119.305 119.950 0.005 0.000 2.686 20 F HA 0.331 4.824 4.527 -0.056 0.000 0.365 20 F C -1.820 174.008 175.800 0.046 0.000 1.196 20 F CA -2.080 55.916 58.000 -0.007 0.000 1.198 20 F CB 1.909 40.860 39.000 -0.081 0.000 1.454 20 F HN -0.217 nan 8.300 nan 0.000 0.539 21 P HA -0.231 nan 4.420 nan 0.000 0.217 21 P C 1.993 179.378 177.300 0.141 0.000 1.148 21 P CA 1.170 64.353 63.100 0.138 0.000 0.834 21 P CB 0.317 32.065 31.700 0.080 0.000 0.783 22 I N -0.555 120.096 120.570 0.135 0.000 2.850 22 I HA -0.177 3.960 4.170 -0.055 0.000 0.266 22 I C 1.855 178.039 176.117 0.112 0.000 1.257 22 I CA 0.538 61.901 61.300 0.104 0.000 1.465 22 I CB -0.951 37.100 38.000 0.085 0.000 1.091 22 I HN -0.147 nan 8.210 nan 0.000 0.467 23 A N -0.180 122.736 122.820 0.160 0.000 2.024 23 A HA -0.206 4.082 4.320 -0.055 0.000 0.220 23 A C 2.038 179.688 177.584 0.110 0.000 1.164 23 A CA 1.521 53.660 52.037 0.169 0.000 0.643 23 A CB -0.466 18.698 19.000 0.273 0.000 0.806 23 A HN 0.510 nan 8.150 nan 0.000 0.451 24 K N -0.152 120.302 120.400 0.090 0.000 2.576 24 K HA 0.253 4.540 4.320 -0.055 0.000 0.209 24 K C 0.909 177.533 176.600 0.039 0.000 1.049 24 K CA 0.070 56.380 56.287 0.039 0.000 1.140 24 K CB 0.602 33.107 32.500 0.008 0.000 0.871 24 K HN 0.383 nan 8.250 nan 0.000 0.479 25 G N 0.914 109.747 108.800 0.055 0.000 2.583 25 G HA2 -0.049 3.878 3.960 -0.055 0.000 0.275 25 G HA3 -0.049 3.878 3.960 -0.055 0.000 0.275 25 G C 0.535 175.463 174.900 0.046 0.000 1.342 25 G CA -0.307 44.824 45.100 0.051 0.000 1.030 25 G HN 0.115 nan 8.290 nan 0.000 0.520 26 E N -0.583 119.646 120.200 0.049 0.000 2.478 26 E HA 0.005 4.322 4.350 -0.055 0.000 0.194 26 E C 1.144 177.787 176.600 0.071 0.000 1.045 26 E CA 0.266 56.696 56.400 0.050 0.000 0.868 26 E CB 0.306 30.033 29.700 0.044 0.000 0.885 26 E HN 0.639 nan 8.360 nan 0.000 0.505 27 R N 0.320 120.874 120.500 0.091 0.000 2.593 27 R HA 0.267 4.574 4.340 -0.055 0.000 0.258 27 R C -0.197 176.201 176.300 0.164 0.000 1.410 27 R CA -0.421 55.762 56.100 0.138 0.000 1.537 27 R CB 0.297 30.685 30.300 0.146 0.000 1.362 27 R HN -0.240 nan 8.270 nan 0.000 0.734 28 Q N 0.908 120.785 119.800 0.129 0.000 2.260 28 Q HA 0.425 4.732 4.340 -0.055 0.000 0.242 28 Q C -0.433 175.649 176.000 0.135 0.000 0.932 28 Q CA -0.171 55.705 55.803 0.123 0.000 0.891 28 Q CB 2.138 30.923 28.738 0.078 0.000 1.222 28 Q HN 0.376 nan 8.270 nan 0.000 0.453 29 S N 2.046 117.817 115.700 0.119 0.000 2.600 29 S HA 0.657 5.094 4.470 -0.055 0.000 0.300 29 S C -2.349 172.206 174.600 -0.077 0.000 1.087 29 S CA -1.121 57.082 58.200 0.006 0.000 0.965 29 S CB 2.115 65.308 63.200 -0.012 0.000 1.089 29 S HN 0.450 nan 8.310 nan 0.000 0.496 30 P HA 0.516 nan 4.420 nan 0.000 0.293 30 P C -0.965 176.136 177.300 -0.332 0.000 1.304 30 P CA -0.431 62.301 63.100 -0.613 0.000 0.767 30 P CB 0.628 31.795 31.700 -0.889 0.000 1.247 31 V N -4.310 115.400 119.914 -0.339 0.000 3.130 31 V HA 0.564 4.651 4.120 -0.055 0.000 0.310 31 V C -0.891 175.122 176.094 -0.134 0.000 1.158 31 V CA -1.084 61.080 62.300 -0.227 0.000 1.029 31 V CB 1.464 33.056 31.823 -0.386 0.000 1.057 31 V HN 0.452 nan 8.190 nan 0.000 0.436 32 D N 0.797 121.121 120.400 -0.128 0.000 2.256 32 D HA 0.461 5.069 4.640 -0.055 0.000 0.250 32 D C -0.419 175.788 176.300 -0.156 0.000 1.093 32 D CA -0.191 53.750 54.000 -0.098 0.000 0.882 32 D CB 1.043 41.790 40.800 -0.089 0.000 1.185 32 D HN 0.665 nan 8.370 nan 0.000 0.437 33 I N 3.369 123.828 120.570 -0.185 0.000 2.306 33 I HA 0.118 4.255 4.170 -0.055 0.000 0.288 33 I C 0.040 175.949 176.117 -0.347 0.000 1.036 33 I CA -0.574 60.517 61.300 -0.349 0.000 1.221 33 I CB 1.052 38.692 38.000 -0.600 0.000 1.385 33 I HN 0.371 nan 8.210 nan 0.000 0.472 34 D N 5.780 126.031 120.400 -0.247 0.000 2.402 34 D HA 0.003 4.610 4.640 -0.055 0.000 0.235 34 D C 1.512 177.708 176.300 -0.173 0.000 1.226 34 D CA -0.064 53.847 54.000 -0.149 0.000 0.918 34 D CB 1.156 41.914 40.800 -0.069 0.000 1.043 34 D HN 0.679 nan 8.370 nan 0.000 0.506 35 T N 1.274 115.697 114.554 -0.218 0.000 2.849 35 T HA -0.221 4.097 4.350 -0.055 0.000 0.270 35 T C 1.372 175.993 174.700 -0.131 0.000 1.066 35 T CA 1.284 63.292 62.100 -0.154 0.000 1.130 35 T CB -0.380 68.421 68.868 -0.111 0.000 0.864 35 T HN 0.499 nan 8.240 nan 0.000 0.481 36 H N 0.136 119.231 119.070 0.042 0.000 2.512 36 H HA 0.210 4.733 4.556 -0.055 0.000 0.279 36 H C 2.276 177.621 175.328 0.029 0.000 0.999 36 H CA 1.345 57.421 56.048 0.046 0.000 1.283 36 H CB 0.160 29.939 29.762 0.028 0.000 1.421 36 H HN 0.357 nan 8.280 nan 0.000 0.554 37 T N -0.125 114.487 114.554 0.096 0.000 3.051 37 T HA 0.234 4.551 4.350 -0.055 0.000 0.255 37 T C 1.102 175.822 174.700 0.034 0.000 1.085 37 T CA 0.382 62.514 62.100 0.053 0.000 1.109 37 T CB -0.048 68.832 68.868 0.021 0.000 0.921 37 T HN 0.354 nan 8.240 nan 0.000 0.488 38 A N 2.162 124.997 122.820 0.024 0.000 2.520 38 A HA 0.354 4.641 4.320 -0.055 0.000 0.245 38 A C 0.299 177.917 177.584 0.057 0.000 1.072 38 A CA 0.134 52.201 52.037 0.050 0.000 0.761 38 A CB 0.055 19.115 19.000 0.101 0.000 1.004 38 A HN 0.312 nan 8.150 nan 0.000 0.499 39 K N 2.399 122.822 120.400 0.039 0.000 2.221 39 K HA 0.344 4.631 4.320 -0.055 0.000 0.258 39 K C -0.877 175.713 176.600 -0.016 0.000 0.944 39 K CA -0.639 55.662 56.287 0.023 0.000 0.823 39 K CB 0.943 33.456 32.500 0.022 0.000 1.113 39 K HN 0.715 nan 8.250 nan 0.000 0.431 40 Y N 2.927 123.145 120.300 -0.136 0.000 2.620 40 Y HA -0.038 4.479 4.550 -0.055 0.000 0.330 40 Y C -0.355 175.481 175.900 -0.108 0.000 1.186 40 Y CA 0.409 58.397 58.100 -0.188 0.000 1.467 40 Y CB 0.635 38.992 38.460 -0.171 0.000 1.262 40 Y HN 0.544 nan 8.280 nan 0.000 0.550 41 D N 8.225 128.106 120.400 -0.865 0.000 2.453 41 D HA 0.296 4.903 4.640 -0.055 0.000 0.238 41 D C -2.223 173.530 176.300 -0.912 0.000 1.088 41 D CA -2.572 51.029 54.000 -0.664 0.000 0.854 41 D CB 1.922 42.537 40.800 -0.308 0.000 1.076 41 D HN 0.343 nan 8.370 nan 0.000 0.533 42 P HA -0.072 nan 4.420 nan 0.000 0.223 42 P C 1.141 178.333 177.300 -0.180 0.000 1.151 42 P CA 0.705 63.579 63.100 -0.377 0.000 0.787 42 P CB 0.254 31.897 31.700 -0.094 0.000 0.788 43 S N -1.462 114.138 115.700 -0.166 0.000 2.561 43 S HA 0.018 4.456 4.470 -0.055 0.000 0.225 43 S C 0.760 175.320 174.600 -0.066 0.000 0.977 43 S CA 0.074 58.223 58.200 -0.085 0.000 0.926 43 S CB -1.133 62.029 63.200 -0.063 0.000 0.769 43 S HN 0.038 nan 8.310 nan 0.000 0.533 44 L N 2.157 123.322 121.223 -0.097 0.000 2.410 44 L HA 0.326 4.633 4.340 -0.055 0.000 0.273 44 L C 0.189 177.061 176.870 0.002 0.000 1.144 44 L CA -0.463 54.360 54.840 -0.028 0.000 0.863 44 L CB 0.484 42.529 42.059 -0.024 0.000 1.140 44 L HN 0.030 nan 8.230 nan 0.000 0.463 45 K N 4.268 124.682 120.400 0.023 0.000 2.107 45 K HA 0.348 4.636 4.320 -0.055 0.000 0.251 45 K C -2.289 174.340 176.600 0.048 0.000 1.012 45 K CA -1.537 54.764 56.287 0.022 0.000 0.920 45 K CB 0.121 32.624 32.500 0.006 0.000 1.033 45 K HN 0.206 nan 8.250 nan 0.000 0.478 46 P HA -0.053 nan 4.420 nan 0.000 0.265 46 P C -0.851 176.466 177.300 0.029 0.000 1.193 46 P CA -0.247 62.879 63.100 0.043 0.000 0.765 46 P CB 0.379 32.088 31.700 0.017 0.000 0.823 47 L N 3.370 124.627 121.223 0.057 0.000 2.380 47 L HA 0.364 4.671 4.340 -0.055 0.000 0.273 47 L C 0.147 176.966 176.870 -0.085 0.000 1.138 47 L CA 0.517 55.334 54.840 -0.037 0.000 0.832 47 L CB 0.619 42.651 42.059 -0.045 0.000 1.124 47 L HN 0.219 nan 8.230 nan 0.000 0.454 48 S N 4.276 119.895 115.700 -0.134 0.000 2.596 48 S HA 0.641 5.078 4.470 -0.055 0.000 0.318 48 S C -1.086 173.387 174.600 -0.212 0.000 1.097 48 S CA -0.651 57.465 58.200 -0.141 0.000 1.080 48 S CB 0.716 63.854 63.200 -0.103 0.000 0.991 48 S HN 0.420 nan 8.310 nan 0.000 0.471 49 V N 5.192 124.950 119.914 -0.260 0.000 2.293 49 V HA 0.444 4.531 4.120 -0.055 0.000 0.275 49 V C -0.242 175.620 176.094 -0.386 0.000 1.021 49 V CA -0.608 61.429 62.300 -0.437 0.000 0.815 49 V CB 1.196 32.682 31.823 -0.561 0.000 1.025 49 V HN 0.862 nan 8.190 nan 0.000 0.448 50 S N 4.618 120.162 115.700 -0.260 0.000 2.505 50 S HA 0.463 4.900 4.470 -0.055 0.000 0.280 50 S C 0.126 174.793 174.600 0.112 0.000 1.197 50 S CA -0.446 57.702 58.200 -0.087 0.000 1.138 50 S CB 0.113 63.292 63.200 -0.035 0.000 1.010 50 S HN 0.740 nan 8.310 nan 0.000 0.480 51 Y N 1.214 121.495 120.300 -0.032 0.000 2.507 51 Y HA 0.016 4.535 4.550 -0.052 0.000 0.254 51 Y C 1.915 177.809 175.900 -0.011 0.000 1.171 51 Y CA -0.661 57.422 58.100 -0.029 0.000 1.238 51 Y CB 0.351 38.790 38.460 -0.035 0.000 1.148 51 Y HN 0.593 nan 8.280 nan 0.000 0.525 52 D N 0.136 120.615 120.400 0.131 0.000 2.158 52 D HA -0.211 4.396 4.640 -0.055 0.000 0.197 52 D C 1.046 177.387 176.300 0.068 0.000 0.995 52 D CA 1.243 55.288 54.000 0.075 0.000 0.846 52 D CB -0.118 40.706 40.800 0.039 0.000 0.941 52 D HN 0.298 nan 8.370 nan 0.000 0.456 53 Q N 0.401 120.244 119.800 0.073 0.000 2.222 53 Q HA 0.382 4.689 4.340 -0.055 0.000 0.206 53 Q C 0.113 176.163 176.000 0.083 0.000 0.877 53 Q CA -0.231 55.611 55.803 0.064 0.000 0.958 53 Q CB 0.648 29.416 28.738 0.050 0.000 1.075 53 Q HN 0.353 nan 8.270 nan 0.000 0.483 54 A N 1.096 123.974 122.820 0.097 0.000 2.511 54 A HA 0.221 4.508 4.320 -0.055 0.000 0.242 54 A C 0.263 177.987 177.584 0.233 0.000 1.069 54 A CA 0.452 52.567 52.037 0.131 0.000 0.763 54 A CB 0.283 19.309 19.000 0.043 0.000 1.001 54 A HN 0.064 nan 8.150 nan 0.000 0.498 55 T N 2.021 116.768 114.554 0.321 0.000 2.991 55 T HA 0.483 4.800 4.350 -0.055 0.000 0.347 55 T C 0.140 174.962 174.700 0.204 0.000 1.122 55 T CA -0.003 62.232 62.100 0.224 0.000 1.062 55 T CB -0.566 68.379 68.868 0.129 0.000 1.043 55 T HN 1.171 nan 8.240 nan 0.000 0.491 56 S N 4.536 120.236 115.700 -0.000 0.000 2.585 56 S HA 0.508 4.945 4.470 -0.055 0.000 0.273 56 S C 0.948 175.423 174.600 -0.209 0.000 1.339 56 S CA -0.732 57.175 58.200 -0.488 0.000 1.028 56 S CB 0.965 63.859 63.200 -0.510 0.000 0.906 56 S HN 0.705 nan 8.310 nan 0.000 0.528 57 L N 0.114 121.210 121.223 -0.212 0.000 2.713 57 L HA 0.476 4.783 4.340 -0.055 0.000 0.223 57 L C 1.010 177.852 176.870 -0.046 0.000 1.040 57 L CA -0.168 54.620 54.840 -0.088 0.000 0.894 57 L CB 0.166 42.191 42.059 -0.056 0.000 1.361 57 L HN 0.819 nan 8.230 nan 0.000 0.490 58 R N 0.421 120.882 120.500 -0.064 0.000 2.728 58 R HA 0.439 4.747 4.340 -0.055 0.000 0.274 58 R C -2.324 173.916 176.300 -0.099 0.000 1.030 58 R CA -0.531 55.556 56.100 -0.021 0.000 0.876 58 R CB 2.287 32.563 30.300 -0.039 0.000 1.259 58 R HN 0.007 nan 8.270 nan 0.000 0.468 59 I N 2.613 123.094 120.570 -0.148 0.000 2.465 59 I HA 0.489 4.626 4.170 -0.055 0.000 0.291 59 I C -1.595 174.416 176.117 -0.177 0.000 1.014 59 I CA -1.164 59.967 61.300 -0.282 0.000 1.093 59 I CB 1.784 39.410 38.000 -0.623 0.000 1.267 59 I HN 0.618 nan 8.210 nan 0.000 0.431 60 L N 7.949 129.105 121.223 -0.111 0.000 2.408 60 L HA 0.548 4.855 4.340 -0.055 0.000 0.268 60 L C -1.275 175.598 176.870 0.006 0.000 0.986 60 L CA -0.306 54.498 54.840 -0.059 0.000 0.820 60 L CB 1.805 43.836 42.059 -0.047 0.000 1.303 60 L HN 0.594 nan 8.230 nan 0.000 0.411 61 N N 2.513 121.209 118.700 -0.007 0.000 2.462 61 N HA 0.183 4.891 4.740 -0.055 0.000 0.242 61 N C -0.338 175.173 175.510 0.002 0.000 1.010 61 N CA -0.275 52.796 53.050 0.034 0.000 0.939 61 N CB 0.719 39.204 38.487 -0.002 0.000 1.127 61 N HN 0.788 nan 8.380 nan 0.000 0.509 62 N N 2.822 121.527 118.700 0.009 0.000 2.268 62 N HA 0.166 4.873 4.740 -0.055 0.000 0.204 62 N C 1.031 176.416 175.510 -0.208 0.000 1.124 62 N CA 0.240 53.262 53.050 -0.047 0.000 0.838 62 N CB 0.136 38.636 38.487 0.022 0.000 0.994 62 N HN 0.620 nan 8.380 nan 0.000 0.489 63 G N -0.333 108.372 108.800 -0.159 0.000 2.176 63 G HA2 -0.315 3.612 3.960 -0.055 0.000 0.253 63 G HA3 -0.315 3.612 3.960 -0.055 0.000 0.253 63 G C 0.587 175.327 174.900 -0.268 0.000 0.979 63 G CA 0.662 45.611 45.100 -0.252 0.000 0.641 63 G HN 0.560 nan 8.290 nan 0.000 0.530 64 H N -0.819 118.352 119.070 0.169 0.000 3.067 64 H HA 0.651 5.215 4.556 0.012 0.000 0.241 64 H C 1.267 176.726 175.328 0.218 0.000 0.961 64 H CA 1.348 57.567 56.048 0.285 0.000 1.123 64 H CB 0.838 30.748 29.762 0.248 0.000 1.448 64 H HN 1.200 nan 8.280 nan 0.000 0.457 65 A N 0.720 123.663 122.820 0.205 0.000 2.552 65 A HA 0.470 4.758 4.320 -0.055 0.000 0.308 65 A C -1.884 175.811 177.584 0.184 0.000 1.114 65 A CA -0.639 51.462 52.037 0.107 0.000 0.610 65 A CB 0.272 19.247 19.000 -0.041 0.000 1.402 65 A HN 0.095 nan 8.150 nan 0.000 0.563 66 F N 0.112 120.159 119.950 0.162 0.000 2.540 66 F HA 0.763 5.245 4.527 -0.076 0.000 0.317 66 F C -0.674 175.138 175.800 0.019 0.000 1.104 66 F CA -0.963 57.050 58.000 0.021 0.000 0.913 66 F CB 1.229 40.174 39.000 -0.091 0.000 1.170 66 F HN 0.479 nan 8.300 nan 0.000 0.450 67 N N 2.231 120.994 118.700 0.105 0.000 2.400 67 N HA 0.546 5.253 4.740 -0.055 0.000 0.288 67 N C -1.588 173.831 175.510 -0.151 0.000 1.024 67 N CA -0.981 52.054 53.050 -0.026 0.000 0.894 67 N CB 2.554 41.018 38.487 -0.038 0.000 1.173 67 N HN 0.448 nan 8.380 nan 0.000 0.487 68 V N 2.666 122.330 119.914 -0.417 0.000 2.348 68 V HA 0.150 4.237 4.120 -0.055 0.000 0.270 68 V C -0.077 175.753 176.094 -0.441 0.000 1.037 68 V CA -0.408 61.528 62.300 -0.607 0.000 0.872 68 V CB 0.605 31.705 31.823 -1.205 0.000 1.002 68 V HN 0.662 nan 8.190 nan 0.000 0.464 69 E N 4.501 124.513 120.200 -0.314 0.000 2.242 69 E HA 0.625 4.942 4.350 -0.055 0.000 0.275 69 E C -1.289 175.141 176.600 -0.283 0.000 1.002 69 E CA -0.407 55.900 56.400 -0.155 0.000 0.841 69 E CB 1.649 31.288 29.700 -0.101 0.000 1.109 69 E HN 0.473 nan 8.360 nan 0.000 0.394 70 F N 0.425 120.358 119.950 -0.028 0.000 2.556 70 F HA 0.192 4.686 4.527 -0.054 0.000 0.327 70 F C 0.180 175.995 175.800 0.024 0.000 1.059 70 F CA -1.182 56.826 58.000 0.013 0.000 0.953 70 F CB 1.234 40.241 39.000 0.012 0.000 1.227 70 F HN 0.326 nan 8.300 nan 0.000 0.478 71 D N 1.198 121.728 120.400 0.217 0.000 2.336 71 D HA 0.119 4.726 4.640 -0.055 0.000 0.249 71 D C -0.248 176.160 176.300 0.180 0.000 1.213 71 D CA -0.289 53.801 54.000 0.151 0.000 0.870 71 D CB 0.348 41.212 40.800 0.107 0.000 1.076 71 D HN 0.491 nan 8.370 nan 0.000 0.483 72 D N 1.221 121.742 120.400 0.202 0.000 2.643 72 D HA -0.021 4.587 4.640 -0.055 0.000 0.244 72 D C 0.738 177.201 176.300 0.271 0.000 1.257 72 D CA -0.271 53.880 54.000 0.252 0.000 0.831 72 D CB -0.299 40.758 40.800 0.428 0.000 1.043 72 D HN 0.193 nan 8.370 nan 0.000 0.488 73 S N -1.135 114.673 115.700 0.181 0.000 2.562 73 S HA 0.045 4.482 4.470 -0.055 0.000 0.221 73 S C 0.663 175.339 174.600 0.127 0.000 0.975 73 S CA -0.045 58.250 58.200 0.158 0.000 0.918 73 S CB -0.090 63.173 63.200 0.106 0.000 0.772 73 S HN 0.303 nan 8.310 nan 0.000 0.531 74 Q N 0.068 119.930 119.800 0.103 0.000 2.501 74 Q HA 0.376 4.683 4.340 -0.055 0.000 0.288 74 Q C -1.893 174.124 176.000 0.029 0.000 1.051 74 Q CA -0.913 54.926 55.803 0.061 0.000 0.788 74 Q CB 1.153 29.921 28.738 0.050 0.000 1.469 74 Q HN 0.057 nan 8.270 nan 0.000 0.416 75 D N 1.769 122.168 120.400 -0.002 0.000 2.359 75 D HA 0.121 4.728 4.640 -0.055 0.000 0.250 75 D C -0.123 176.173 176.300 -0.006 0.000 1.264 75 D CA 0.555 54.535 54.000 -0.033 0.000 0.911 75 D CB 0.775 41.545 40.800 -0.051 0.000 1.056 75 D HN 0.371 nan 8.370 nan 0.000 0.499 76 K N 0.937 121.340 120.400 0.006 0.000 3.332 76 K HA 0.334 4.621 4.320 -0.055 0.000 0.254 76 K C 0.300 176.926 176.600 0.043 0.000 1.304 76 K CA -0.429 55.876 56.287 0.030 0.000 1.215 76 K CB 0.082 32.612 32.500 0.050 0.000 2.064 76 K HN 0.184 nan 8.250 nan 0.000 0.423 77 A N 2.960 125.807 122.820 0.044 0.000 2.444 77 A HA 0.374 4.661 4.320 -0.055 0.000 0.287 77 A C -0.022 177.645 177.584 0.139 0.000 1.195 77 A CA -0.249 51.849 52.037 0.103 0.000 0.858 77 A CB -0.711 18.222 19.000 -0.112 0.000 1.117 77 A HN 0.242 nan 8.150 nan 0.000 0.521 78 V N 1.146 121.159 119.914 0.167 0.000 3.001 78 V HA 0.868 4.955 4.120 -0.055 0.000 0.314 78 V C -0.782 175.338 176.094 0.043 0.000 1.099 78 V CA -1.129 61.231 62.300 0.101 0.000 0.989 78 V CB 1.713 33.535 31.823 -0.001 0.000 1.040 78 V HN 0.826 nan 8.190 nan 0.000 0.434 79 L N 3.361 124.553 121.223 -0.052 0.000 2.362 79 L HA 0.894 5.201 4.340 -0.055 0.000 0.275 79 L C -0.367 176.405 176.870 -0.163 0.000 0.998 79 L CA -0.003 54.689 54.840 -0.247 0.000 0.820 79 L CB 1.448 43.120 42.059 -0.646 0.000 1.270 79 L HN 1.111 nan 8.230 nan 0.000 0.415 80 K N 3.159 123.459 120.400 -0.167 0.000 2.507 80 K HA 0.949 5.236 4.320 -0.055 0.000 0.284 80 K C -0.199 176.323 176.600 -0.129 0.000 1.038 80 K CA -0.567 55.658 56.287 -0.103 0.000 0.903 80 K CB 1.070 33.541 32.500 -0.048 0.000 1.531 80 K HN 1.041 nan 8.250 nan 0.000 0.430 81 G N -0.577 108.171 108.800 -0.087 0.000 2.632 81 G HA2 0.199 4.126 3.960 -0.055 0.000 0.224 81 G HA3 0.199 4.126 3.960 -0.055 0.000 0.224 81 G C 0.573 175.417 174.900 -0.093 0.000 1.341 81 G CA 0.313 45.370 45.100 -0.071 0.000 0.880 81 G HN 1.852 nan 8.290 nan 0.000 0.566 82 G N -0.766 108.015 108.800 -0.032 0.000 2.591 82 G HA2 -0.064 3.864 3.960 -0.055 0.000 0.298 82 G HA3 -0.064 3.864 3.960 -0.055 0.000 0.298 82 G C -0.326 174.578 174.900 0.006 0.000 1.195 82 G CA 1.715 46.829 45.100 0.023 0.000 0.989 82 G HN 1.600 nan 8.290 nan 0.000 0.551 83 P HA 0.251 nan 4.420 nan 0.000 0.255 83 P C 0.766 178.028 177.300 -0.063 0.000 1.248 83 P CA 0.225 63.310 63.100 -0.025 0.000 0.807 83 P CB 0.073 31.767 31.700 -0.011 0.000 1.150 84 L N 0.741 121.893 121.223 -0.118 0.000 2.371 84 L HA 0.300 4.608 4.340 -0.055 0.000 0.272 84 L C 0.204 177.086 176.870 0.020 0.000 1.124 84 L CA -0.067 54.717 54.840 -0.094 0.000 0.816 84 L CB 0.169 42.080 42.059 -0.246 0.000 1.129 84 L HN -0.250 nan 8.230 nan 0.000 0.448 85 D N 2.469 122.932 120.400 0.104 0.000 2.381 85 D HA 0.590 5.197 4.640 -0.055 0.000 0.235 85 D C 0.404 176.760 176.300 0.093 0.000 1.068 85 D CA 0.451 54.494 54.000 0.071 0.000 0.832 85 D CB 1.783 42.611 40.800 0.047 0.000 1.101 85 D HN 0.772 nan 8.370 nan 0.000 0.515 86 G N 1.895 110.716 108.800 0.036 0.000 2.582 86 G HA2 -0.121 3.806 3.960 -0.055 0.000 0.222 86 G HA3 -0.121 3.806 3.960 -0.055 0.000 0.222 86 G C -0.603 174.302 174.900 0.009 0.000 1.311 86 G CA -0.846 44.236 45.100 -0.028 0.000 0.915 86 G HN 0.434 nan 8.290 nan 0.000 0.528 87 T N 0.685 115.175 114.554 -0.107 0.000 2.797 87 T HA 0.631 4.949 4.350 -0.055 0.000 0.279 87 T C -0.985 173.584 174.700 -0.219 0.000 0.991 87 T CA 0.007 62.056 62.100 -0.085 0.000 0.979 87 T CB 1.195 69.987 68.868 -0.127 0.000 0.943 87 T HN 0.484 nan 8.240 nan 0.000 0.444 88 Y N 1.619 121.809 120.300 -0.184 0.000 2.341 88 Y HA 0.490 5.006 4.550 -0.056 0.000 0.338 88 Y C 0.628 176.411 175.900 -0.194 0.000 0.965 88 Y CA -1.073 56.915 58.100 -0.186 0.000 1.108 88 Y CB 1.445 39.833 38.460 -0.121 0.000 1.180 88 Y HN 0.378 nan 8.280 nan 0.000 0.458 89 R N 3.315 123.614 120.500 -0.334 0.000 2.297 89 R HA 0.385 4.692 4.340 -0.055 0.000 0.308 89 R C -1.050 175.173 176.300 -0.128 0.000 1.029 89 R CA -0.963 54.930 56.100 -0.344 0.000 0.929 89 R CB 0.715 30.550 30.300 -0.774 0.000 1.046 89 R HN 0.699 nan 8.270 nan 0.000 0.461 90 L N 5.767 126.978 121.223 -0.019 0.000 2.462 90 L HA 0.099 4.406 4.340 -0.055 0.000 0.272 90 L C 0.428 177.239 176.870 -0.099 0.000 1.166 90 L CA 0.858 55.551 54.840 -0.246 0.000 0.880 90 L CB 0.721 42.489 42.059 -0.484 0.000 1.142 90 L HN 0.867 nan 8.230 nan 0.000 0.473 91 I N 2.427 122.988 120.570 -0.016 0.000 4.124 91 I HA 0.195 4.332 4.170 -0.055 0.000 0.311 91 I C -0.374 175.822 176.117 0.130 0.000 1.259 91 I CA 0.051 61.425 61.300 0.123 0.000 1.315 91 I CB 0.270 38.341 38.000 0.119 0.000 1.223 91 I HN 0.902 nan 8.210 nan 0.000 0.441 92 Q N 0.493 120.345 119.800 0.087 0.000 2.829 92 Q HA 0.375 4.682 4.340 -0.055 0.000 0.296 92 Q C -1.342 174.778 176.000 0.199 0.000 0.893 92 Q CA -0.814 55.099 55.803 0.184 0.000 0.772 92 Q CB 1.243 30.013 28.738 0.053 0.000 1.489 92 Q HN 0.144 nan 8.270 nan 0.000 0.420 93 F N -1.188 118.878 119.950 0.193 0.000 2.613 93 F HA 0.933 5.432 4.527 -0.048 0.000 0.310 93 F C -1.056 174.759 175.800 0.025 0.000 1.085 93 F CA -0.550 57.470 58.000 0.033 0.000 0.945 93 F CB 1.909 40.891 39.000 -0.031 0.000 1.298 93 F HN 0.916 nan 8.300 nan 0.000 0.455 94 H N -0.539 118.620 119.070 0.149 0.000 2.918 94 H HA 0.653 5.180 4.556 -0.049 0.000 0.303 94 H C -2.272 172.890 175.328 -0.276 0.000 1.380 94 H CA -1.136 54.847 56.048 -0.108 0.000 1.134 94 H CB 1.705 31.396 29.762 -0.119 0.000 1.842 94 H HN 0.657 nan 8.280 nan 0.000 0.533 95 F N -0.398 119.466 119.950 -0.143 0.000 2.640 95 F HA 0.519 5.009 4.527 -0.062 0.000 0.324 95 F C 0.051 175.854 175.800 0.004 0.000 1.077 95 F CA -0.665 57.355 58.000 0.033 0.000 0.965 95 F CB 1.843 41.034 39.000 0.317 0.000 1.351 95 F HN 0.423 nan 8.300 nan 0.000 0.487 96 H N -0.061 119.336 119.070 0.545 0.000 2.667 96 H HA 0.355 4.882 4.556 -0.050 0.000 0.353 96 H C -1.549 174.083 175.328 0.508 0.000 1.072 96 H CA -0.908 55.324 56.048 0.307 0.000 1.214 96 H CB 2.114 32.019 29.762 0.238 0.000 1.600 96 H HN 0.807 nan 8.280 nan 0.000 0.527 97 W N 1.689 123.225 121.300 0.393 0.000 3.018 97 W HA 0.705 5.321 4.660 -0.073 0.000 0.352 97 W C -0.715 175.997 176.519 0.322 0.000 1.230 97 W CA -1.303 56.228 57.345 0.310 0.000 1.162 97 W CB 0.503 30.160 29.460 0.328 0.000 1.483 97 W HN 0.683 nan 8.180 nan 0.000 0.584 98 G N -0.294 108.779 108.800 0.454 0.000 2.705 98 G HA2 0.430 4.357 3.960 -0.055 0.000 0.299 98 G HA3 0.430 4.357 3.960 -0.055 0.000 0.299 98 G C 0.160 175.285 174.900 0.375 0.000 1.315 98 G CA -0.419 44.908 45.100 0.379 0.000 1.045 98 G HN 0.920 nan 8.290 nan 0.000 0.517 99 S N -1.567 114.310 115.700 0.296 0.000 2.528 99 S HA 0.327 4.764 4.470 -0.055 0.000 0.219 99 S C 0.600 175.306 174.600 0.176 0.000 0.985 99 S CA -0.002 58.337 58.200 0.232 0.000 0.914 99 S CB -0.275 63.043 63.200 0.197 0.000 0.776 99 S HN 0.302 nan 8.310 nan 0.000 0.526 100 L N 0.645 121.965 121.223 0.163 0.000 2.376 100 L HA 0.488 4.795 4.340 -0.055 0.000 0.258 100 L C -0.135 176.786 176.870 0.084 0.000 1.013 100 L CA -0.928 53.976 54.840 0.105 0.000 0.822 100 L CB 1.630 43.742 42.059 0.088 0.000 1.388 100 L HN -0.188 nan 8.230 nan 0.000 0.413 101 D N 1.293 121.724 120.400 0.051 0.000 2.263 101 D HA -0.095 4.512 4.640 -0.055 0.000 0.208 101 D C 1.700 178.003 176.300 0.006 0.000 0.971 101 D CA 1.376 55.394 54.000 0.030 0.000 0.867 101 D CB 0.087 40.894 40.800 0.012 0.000 0.929 101 D HN 0.801 nan 8.370 nan 0.000 0.492 102 G N -0.185 108.612 108.800 -0.006 0.000 3.026 102 G HA2 0.027 3.955 3.960 -0.055 0.000 0.208 102 G HA3 0.027 3.955 3.960 -0.055 0.000 0.208 102 G C 0.333 175.184 174.900 -0.083 0.000 1.169 102 G CA -0.084 44.987 45.100 -0.048 0.000 0.788 102 G HN 0.354 nan 8.290 nan 0.000 0.533 103 Q N -3.343 116.412 119.800 -0.075 0.000 2.575 103 Q HA 0.592 4.899 4.340 -0.055 0.000 0.290 103 Q C 0.068 175.930 176.000 -0.229 0.000 0.963 103 Q CA -0.511 55.161 55.803 -0.218 0.000 0.783 103 Q CB 1.425 30.094 28.738 -0.113 0.000 1.467 103 Q HN 0.396 nan 8.270 nan 0.000 0.402 104 G N 0.578 108.989 108.800 -0.649 0.000 3.211 104 G HA2 -0.161 3.766 3.960 -0.055 0.000 0.202 104 G HA3 -0.161 3.766 3.960 -0.055 0.000 0.202 104 G C 0.057 174.778 174.900 -0.297 0.000 1.035 104 G CA 0.083 44.948 45.100 -0.391 0.000 0.846 104 G HN 1.147 nan 8.290 nan 0.000 0.464 105 S N 0.497 116.080 115.700 -0.195 0.000 2.603 105 S HA 0.603 5.040 4.470 -0.055 0.000 0.268 105 S C 0.827 175.425 174.600 -0.004 0.000 1.317 105 S CA 0.577 58.835 58.200 0.097 0.000 1.012 105 S CB 2.078 65.504 63.200 0.377 0.000 0.926 105 S HN 0.365 nan 8.310 nan 0.000 0.539 106 E N 0.661 120.960 120.200 0.164 0.000 2.079 106 E HA 0.039 4.356 4.350 -0.055 0.000 0.191 106 E C -0.083 176.523 176.600 0.012 0.000 0.961 106 E CA 0.472 56.929 56.400 0.094 0.000 0.823 106 E CB -0.183 29.509 29.700 -0.012 0.000 0.789 106 E HN 0.768 nan 8.360 nan 0.000 0.459 107 H N 0.641 119.826 119.070 0.191 0.000 2.607 107 H HA 0.147 4.670 4.556 -0.055 0.000 0.367 107 H C 0.044 175.549 175.328 0.294 0.000 1.181 107 H CA 0.477 56.650 56.048 0.208 0.000 1.402 107 H CB 0.953 30.868 29.762 0.256 0.000 1.474 107 H HN 0.020 nan 8.280 nan 0.000 0.596 108 T N -1.189 113.507 114.554 0.237 0.000 2.906 108 T HA 0.582 4.899 4.350 -0.055 0.000 0.295 108 T C -0.923 173.771 174.700 -0.009 0.000 1.061 108 T CA -1.031 61.105 62.100 0.061 0.000 1.000 108 T CB 1.197 70.047 68.868 -0.031 0.000 1.103 108 T HN 0.270 nan 8.240 nan 0.000 0.486 109 V N 2.505 122.353 119.914 -0.110 0.000 2.326 109 V HA 0.364 4.451 4.120 -0.055 0.000 0.281 109 V C -0.428 175.582 176.094 -0.139 0.000 1.015 109 V CA -0.572 61.632 62.300 -0.160 0.000 0.823 109 V CB 0.549 32.313 31.823 -0.098 0.000 1.009 109 V HN 1.114 nan 8.190 nan 0.000 0.436 110 D N 4.732 125.050 120.400 -0.137 0.000 2.723 110 D HA -0.169 4.438 4.640 -0.055 0.000 0.236 110 D C 1.040 177.294 176.300 -0.077 0.000 1.138 110 D CA 0.882 54.833 54.000 -0.081 0.000 0.676 110 D CB -0.467 40.306 40.800 -0.044 0.000 1.069 110 D HN 0.797 nan 8.370 nan 0.000 0.430 111 K N -2.646 117.703 120.400 -0.086 0.000 3.547 111 K HA -0.259 4.028 4.320 -0.055 0.000 0.309 111 K C 0.548 177.080 176.600 -0.113 0.000 1.324 111 K CA 1.330 57.569 56.287 -0.080 0.000 0.988 111 K CB -1.321 31.145 32.500 -0.058 0.000 1.261 111 K HN 0.605 nan 8.250 nan 0.000 0.444 112 K N 2.406 122.712 120.400 -0.157 0.000 2.339 112 K HA 0.144 4.431 4.320 -0.055 0.000 0.286 112 K C -0.461 175.960 176.600 -0.297 0.000 1.050 112 K CA 0.022 56.162 56.287 -0.246 0.000 0.956 112 K CB 0.525 32.828 32.500 -0.328 0.000 0.990 112 K HN -0.019 nan 8.250 nan 0.000 0.475 113 K N 3.515 123.739 120.400 -0.294 0.000 2.156 113 K HA 0.194 4.481 4.320 -0.055 0.000 0.271 113 K C -0.871 175.536 176.600 -0.320 0.000 0.995 113 K CA -0.607 55.520 56.287 -0.266 0.000 0.890 113 K CB 0.898 33.225 32.500 -0.289 0.000 1.073 113 K HN 0.384 nan 8.250 nan 0.000 0.454 114 Y N 0.017 120.211 120.300 -0.178 0.000 2.392 114 Y HA 0.185 4.702 4.550 -0.056 0.000 0.323 114 Y C 1.426 177.305 175.900 -0.034 0.000 1.291 114 Y CA -0.151 57.895 58.100 -0.089 0.000 1.345 114 Y CB 1.142 39.592 38.460 -0.017 0.000 1.320 114 Y HN 0.747 nan 8.280 nan 0.000 0.518 115 A N 0.952 123.887 122.820 0.192 0.000 2.019 115 A HA 0.330 4.617 4.320 -0.055 0.000 0.219 115 A C 0.782 178.488 177.584 0.204 0.000 1.164 115 A CA 1.693 53.810 52.037 0.133 0.000 0.644 115 A CB -0.560 18.499 19.000 0.099 0.000 0.805 115 A HN 0.781 nan 8.150 nan 0.000 0.449 116 A N -1.900 121.092 122.820 0.286 0.000 2.540 116 A HA 0.656 4.944 4.320 -0.055 0.000 0.291 116 A C -1.065 176.763 177.584 0.406 0.000 1.083 116 A CA -0.174 52.091 52.037 0.379 0.000 0.650 116 A CB 0.615 19.864 19.000 0.414 0.000 1.292 116 A HN 0.224 nan 8.150 nan 0.000 0.435 117 E N -0.084 120.367 120.200 0.418 0.000 2.291 117 E HA 0.500 4.817 4.350 -0.055 0.000 0.276 117 E C -2.025 174.646 176.600 0.119 0.000 0.896 117 E CA -0.640 55.911 56.400 0.252 0.000 0.774 117 E CB 1.756 31.573 29.700 0.194 0.000 1.227 117 E HN 0.795 nan 8.360 nan 0.000 0.413 118 L N 4.595 125.819 121.223 0.001 0.000 2.289 118 L HA 0.421 4.728 4.340 -0.055 0.000 0.285 118 L C -1.427 175.353 176.870 -0.150 0.000 1.049 118 L CA -0.032 54.604 54.840 -0.340 0.000 0.804 118 L CB 0.922 42.762 42.059 -0.365 0.000 1.195 118 L HN 0.626 nan 8.230 nan 0.000 0.428 119 H N 5.653 124.527 119.070 -0.326 0.000 2.708 119 H HA 0.445 4.968 4.556 -0.056 0.000 0.320 119 H C -1.050 174.156 175.328 -0.204 0.000 0.991 119 H CA -0.838 55.090 56.048 -0.199 0.000 1.243 119 H CB 1.347 30.979 29.762 -0.216 0.000 1.446 119 H HN 0.497 nan 8.280 nan 0.000 0.502 120 L N 4.712 125.968 121.223 0.056 0.000 2.262 120 L HA 0.256 4.563 4.340 -0.055 0.000 0.288 120 L C -0.373 176.470 176.870 -0.045 0.000 1.035 120 L CA -0.707 54.152 54.840 0.031 0.000 0.820 120 L CB 1.091 43.227 42.059 0.128 0.000 1.204 120 L HN 0.357 nan 8.230 nan 0.000 0.424 121 V N 2.855 122.703 119.914 -0.110 0.000 2.465 121 V HA 0.335 4.422 4.120 -0.055 0.000 0.279 121 V C -0.444 175.525 176.094 -0.209 0.000 1.045 121 V CA -0.571 61.711 62.300 -0.030 0.000 0.938 121 V CB 0.807 32.726 31.823 0.160 0.000 0.986 121 V HN 0.631 nan 8.190 nan 0.000 0.467 122 H N 3.226 122.401 119.070 0.175 0.000 2.768 122 H HA 0.632 5.157 4.556 -0.052 0.000 0.371 122 H C -0.801 174.782 175.328 0.424 0.000 1.151 122 H CA -0.739 55.443 56.048 0.224 0.000 1.165 122 H CB 1.506 31.343 29.762 0.125 0.000 1.722 122 H HN 0.785 nan 8.280 nan 0.000 0.543 123 W N 1.119 122.654 121.300 0.393 0.000 2.666 123 W HA 0.435 5.062 4.660 -0.055 0.000 0.334 123 W C -0.633 175.901 176.519 0.024 0.000 1.051 123 W CA -0.922 56.597 57.345 0.289 0.000 1.224 123 W CB 0.909 30.566 29.460 0.330 0.000 1.405 123 W HN 0.463 nan 8.180 nan 0.000 0.513 124 N N 3.298 121.953 118.700 -0.075 0.000 2.427 124 N HA -0.022 4.685 4.740 -0.055 0.000 0.269 124 N C 0.661 176.042 175.510 -0.215 0.000 1.235 124 N CA 0.613 53.261 53.050 -0.669 0.000 0.934 124 N CB 0.811 38.969 38.487 -0.549 0.000 1.121 124 N HN 0.538 nan 8.380 nan 0.000 0.480 128 Y N 1.718 122.069 120.300 0.084 0.000 2.468 128 Y HA 0.253 4.770 4.550 -0.055 0.000 0.268 128 Y C 1.778 177.744 175.900 0.110 0.000 1.177 128 Y CA 0.198 58.347 58.100 0.081 0.000 1.265 128 Y CB 1.322 39.816 38.460 0.057 0.000 1.103 128 Y HN 0.453 nan 8.280 nan 0.000 0.522 129 G N 1.257 110.236 108.800 0.299 0.000 3.078 129 G HA2 -0.404 3.523 3.960 -0.055 0.000 0.227 129 G HA3 -0.404 3.523 3.960 -0.055 0.000 0.227 129 G C -0.072 174.929 174.900 0.168 0.000 1.306 129 G CA 1.024 46.270 45.100 0.242 0.000 0.841 129 G HN 0.533 nan 8.290 nan 0.000 0.530 130 D N -2.042 118.300 120.400 -0.096 0.000 2.596 130 D HA 0.583 5.190 4.640 -0.055 0.000 0.262 130 D C 0.610 176.453 176.300 -0.762 0.000 1.210 130 D CA -0.312 53.324 54.000 -0.605 0.000 0.873 130 D CB 0.134 40.764 40.800 -0.283 0.000 1.408 130 D HN 0.218 nan 8.370 nan 0.000 0.441 131 F N 0.802 120.015 119.950 -1.229 0.000 2.126 131 F HA 0.047 4.541 4.527 -0.054 0.000 0.299 131 F C 2.177 177.764 175.800 -0.356 0.000 1.096 131 F CA 2.296 59.794 58.000 -0.838 0.000 1.255 131 F CB -0.250 38.301 39.000 -0.749 0.000 0.997 131 F HN 0.522 nan 8.300 nan 0.000 0.479 132 G N -0.207 108.464 108.800 -0.215 0.000 2.442 132 G HA2 -0.341 3.586 3.960 -0.055 0.000 0.219 132 G HA3 -0.341 3.586 3.960 -0.055 0.000 0.219 132 G C 1.567 176.328 174.900 -0.230 0.000 1.141 132 G CA 1.128 46.111 45.100 -0.195 0.000 0.763 132 G HN 0.305 nan 8.290 nan 0.000 0.554 133 K N 0.994 121.275 120.400 -0.198 0.000 2.116 133 K HA 0.281 4.568 4.320 -0.055 0.000 0.203 133 K C 2.668 179.113 176.600 -0.258 0.000 1.052 133 K CA 1.305 57.491 56.287 -0.168 0.000 0.952 133 K CB -0.588 31.872 32.500 -0.067 0.000 0.729 133 K HN 0.138 nan 8.250 nan 0.000 0.446 134 A N 0.561 123.246 122.820 -0.224 0.000 1.908 134 A HA -0.132 4.155 4.320 -0.055 0.000 0.218 134 A C 2.136 179.528 177.584 -0.320 0.000 1.181 134 A CA 2.009 53.922 52.037 -0.207 0.000 0.627 134 A CB -1.108 17.933 19.000 0.069 0.000 0.818 134 A HN 0.282 nan 8.150 nan 0.000 0.445 135 V N -2.507 117.156 119.914 -0.419 0.000 3.078 135 V HA -0.174 3.913 4.120 -0.055 0.000 0.265 135 V C 1.484 177.426 176.094 -0.254 0.000 1.122 135 V CA 1.941 64.023 62.300 -0.364 0.000 1.141 135 V CB -1.092 30.458 31.823 -0.455 0.000 0.735 135 V HN 0.647 nan 8.190 nan 0.000 0.498 136 Q N 0.183 119.823 119.800 -0.266 0.000 2.320 136 Q HA 0.227 4.534 4.340 -0.055 0.000 0.201 136 Q C -0.109 175.748 176.000 -0.239 0.000 0.910 136 Q CA 0.024 55.701 55.803 -0.211 0.000 0.946 136 Q CB 0.319 28.945 28.738 -0.186 0.000 1.062 136 Q HN 0.679 nan 8.270 nan 0.000 0.503 137 Q N -0.409 119.206 119.800 -0.309 0.000 2.342 137 Q HA 0.245 4.552 4.340 -0.055 0.000 0.267 137 Q C -2.146 173.772 176.000 -0.137 0.000 1.038 137 Q CA -2.341 53.274 55.803 -0.313 0.000 0.832 137 Q CB 1.271 29.569 28.738 -0.733 0.000 1.323 137 Q HN -0.150 nan 8.270 nan 0.000 0.448 138 P HA -0.165 nan 4.420 nan 0.000 0.218 138 P C 0.164 177.490 177.300 0.043 0.000 1.148 138 P CA 1.544 64.646 63.100 0.003 0.000 0.822 138 P CB 0.296 32.011 31.700 0.024 0.000 0.784 139 D N -2.312 118.147 120.400 0.098 0.000 2.772 139 D HA 0.149 4.756 4.640 -0.055 0.000 0.272 139 D C 1.472 177.960 176.300 0.313 0.000 1.314 139 D CA -0.389 53.727 54.000 0.193 0.000 0.835 139 D CB -0.919 40.016 40.800 0.224 0.000 1.080 139 D HN 0.018 nan 8.370 nan 0.000 0.482 140 G N 0.167 109.071 108.800 0.173 0.000 2.430 140 G HA2 0.126 4.053 3.960 -0.055 0.000 0.216 140 G HA3 0.126 4.053 3.960 -0.055 0.000 0.216 140 G C 0.628 175.704 174.900 0.292 0.000 1.146 140 G CA 0.304 45.517 45.100 0.188 0.000 0.793 140 G HN 0.302 nan 8.290 nan 0.000 0.537 141 L N -0.430 120.933 121.223 0.234 0.000 2.323 141 L HA 0.762 5.069 4.340 -0.055 0.000 0.265 141 L C -0.632 176.294 176.870 0.092 0.000 1.012 141 L CA -1.186 53.806 54.840 0.254 0.000 0.820 141 L CB 2.482 44.587 42.059 0.078 0.000 1.334 141 L HN 0.024 nan 8.230 nan 0.000 0.427 142 A N 1.654 124.474 122.820 0.001 0.000 2.375 142 A HA 0.743 5.030 4.320 -0.055 0.000 0.295 142 A C -1.177 176.267 177.584 -0.234 0.000 1.066 142 A CA -0.433 51.384 52.037 -0.366 0.000 0.722 142 A CB 1.534 20.044 19.000 -0.818 0.000 1.206 142 A HN 0.332 nan 8.150 nan 0.000 0.435 143 V N 3.263 122.868 119.914 -0.515 0.000 2.448 143 V HA 0.404 4.492 4.120 -0.055 0.000 0.295 143 V C -0.500 175.392 176.094 -0.337 0.000 1.025 143 V CA -0.547 61.459 62.300 -0.489 0.000 0.859 143 V CB 1.420 32.541 31.823 -1.169 0.000 0.988 143 V HN 0.818 nan 8.190 nan 0.000 0.431 144 L N 5.195 126.382 121.223 -0.060 0.000 2.260 144 L HA 0.778 5.085 4.340 -0.055 0.000 0.289 144 L C 0.584 177.504 176.870 0.083 0.000 1.057 144 L CA 0.426 55.255 54.840 -0.019 0.000 0.811 144 L CB 0.696 42.774 42.059 0.031 0.000 1.184 144 L HN 0.714 nan 8.230 nan 0.000 0.429 145 G N 6.347 115.223 108.800 0.126 0.000 2.356 145 G HA2 0.640 4.567 3.960 -0.055 0.000 0.322 145 G HA3 0.640 4.567 3.960 -0.055 0.000 0.322 145 G C -0.909 173.946 174.900 -0.075 0.000 1.125 145 G CA -0.455 44.757 45.100 0.185 0.000 0.885 145 G HN 0.604 nan 8.290 nan 0.000 0.467 146 I N 1.531 122.036 120.570 -0.108 0.000 2.499 146 I HA 0.293 4.430 4.170 -0.055 0.000 0.288 146 I C -0.827 175.193 176.117 -0.162 0.000 1.048 146 I CA -0.644 60.562 61.300 -0.157 0.000 1.062 146 I CB 2.097 40.073 38.000 -0.041 0.000 1.238 146 I HN 0.252 nan 8.210 nan 0.000 0.426 147 F N 5.876 125.785 119.950 -0.068 0.000 2.418 147 F HA 0.399 4.893 4.527 -0.055 0.000 0.341 147 F C -0.039 175.699 175.800 -0.104 0.000 1.120 147 F CA -0.302 57.572 58.000 -0.210 0.000 1.232 147 F CB 0.584 39.073 39.000 -0.852 0.000 1.175 147 F HN 0.148 nan 8.300 nan 0.000 0.569 148 L N 2.879 124.244 121.223 0.237 0.000 2.362 148 L HA 0.463 4.770 4.340 -0.055 0.000 0.275 148 L C -0.461 176.558 176.870 0.249 0.000 0.998 148 L CA -0.757 54.207 54.840 0.206 0.000 0.820 148 L CB 1.872 44.055 42.059 0.205 0.000 1.270 148 L HN 0.601 nan 8.230 nan 0.000 0.415 149 K N 1.781 122.305 120.400 0.207 0.000 2.328 149 K HA 0.829 5.116 4.320 -0.055 0.000 0.246 149 K C -1.238 175.417 176.600 0.092 0.000 0.955 149 K CA -0.923 55.487 56.287 0.206 0.000 0.817 149 K CB 2.117 34.765 32.500 0.247 0.000 1.208 149 K HN 0.162 nan 8.250 nan 0.000 0.432 150 V N 1.788 121.734 119.914 0.054 0.000 2.461 150 V HA 0.514 4.602 4.120 -0.055 0.000 0.275 150 V C 0.535 176.637 176.094 0.014 0.000 1.047 150 V CA 0.713 63.021 62.300 0.012 0.000 0.955 150 V CB 0.402 32.222 31.823 -0.005 0.000 0.988 150 V HN 1.116 nan 8.190 nan 0.000 0.471 151 G N 3.632 112.435 108.800 0.005 0.000 2.927 151 G HA2 0.222 4.149 3.960 -0.055 0.000 0.111 151 G HA3 0.222 4.149 3.960 -0.055 0.000 0.111 151 G C -0.065 174.836 174.900 0.002 0.000 1.198 151 G CA 0.266 45.371 45.100 0.007 0.000 1.382 151 G HN 0.840 nan 8.290 nan 0.000 0.663 152 S N 0.681 116.386 115.700 0.008 0.000 2.585 152 S HA 0.666 5.103 4.470 -0.055 0.000 0.273 152 S C 0.541 175.143 174.600 0.004 0.000 1.339 152 S CA 0.489 58.693 58.200 0.006 0.000 1.028 152 S CB 1.351 64.557 63.200 0.011 0.000 0.906 152 S HN 1.774 nan 8.310 nan 0.000 0.528 153 A N 1.453 124.274 122.820 0.001 0.000 2.386 153 A HA 0.486 4.773 4.320 -0.055 0.000 0.248 153 A C 0.277 177.872 177.584 0.018 0.000 1.082 153 A CA -0.467 51.570 52.037 -0.000 0.000 0.789 153 A CB 0.008 19.008 19.000 0.000 0.000 1.025 153 A HN 0.791 nan 8.150 nan 0.000 0.490 154 K N 2.496 122.913 120.400 0.028 0.000 2.299 154 K HA 0.443 4.730 4.320 -0.055 0.000 0.268 154 K C -2.275 174.370 176.600 0.075 0.000 1.075 154 K CA -2.244 54.077 56.287 0.057 0.000 0.936 154 K CB 1.006 33.553 32.500 0.078 0.000 1.228 154 K HN 0.279 nan 8.250 nan 0.000 0.454 155 P HA -0.160 nan 4.420 nan 0.000 0.216 155 P C 0.875 178.242 177.300 0.111 0.000 1.154 155 P CA 1.362 64.505 63.100 0.072 0.000 0.865 155 P CB 0.245 31.975 31.700 0.049 0.000 0.789 156 G N -1.020 107.853 108.800 0.121 0.000 2.559 156 G HA2 -0.172 3.755 3.960 -0.055 0.000 0.216 156 G HA3 -0.172 3.755 3.960 -0.055 0.000 0.216 156 G C 1.261 176.373 174.900 0.353 0.000 1.126 156 G CA 0.178 45.377 45.100 0.166 0.000 0.778 156 G HN 0.250 nan 8.290 nan 0.000 0.543 157 L N -0.514 120.892 121.223 0.305 0.000 2.513 157 L HA 0.335 4.642 4.340 -0.055 0.000 0.222 157 L C 2.417 179.457 176.870 0.284 0.000 1.096 157 L CA 0.857 55.913 54.840 0.359 0.000 0.857 157 L CB 0.133 42.341 42.059 0.248 0.000 1.026 157 L HN 0.140 nan 8.230 nan 0.000 0.469 158 Q N 0.122 120.050 119.800 0.214 0.000 2.135 158 Q HA -0.205 4.102 4.340 -0.055 0.000 0.204 158 Q C 1.977 178.090 176.000 0.188 0.000 0.981 158 Q CA 1.640 57.535 55.803 0.153 0.000 0.856 158 Q CB -0.056 28.748 28.738 0.109 0.000 0.902 158 Q HN 0.281 nan 8.270 nan 0.000 0.425 159 K N -0.635 119.945 120.400 0.299 0.000 2.063 159 K HA -0.091 4.196 4.320 -0.055 0.000 0.208 159 K C 2.045 178.861 176.600 0.360 0.000 1.048 159 K CA 1.324 57.821 56.287 0.349 0.000 0.928 159 K CB -0.632 32.169 32.500 0.503 0.000 0.713 159 K HN 0.174 nan 8.250 nan 0.000 0.442 160 V N 1.026 121.112 119.914 0.286 0.000 2.307 160 V HA -0.179 3.908 4.120 -0.055 0.000 0.245 160 V C 2.524 178.522 176.094 -0.160 0.000 1.045 160 V CA 1.240 63.518 62.300 -0.038 0.000 1.024 160 V CB -0.402 31.430 31.823 0.016 0.000 0.651 160 V HN -0.037 nan 8.190 nan 0.000 0.449 161 V N 0.347 120.256 119.914 -0.009 0.000 2.332 161 V HA -0.267 3.820 4.120 -0.055 0.000 0.248 161 V C 2.099 178.143 176.094 -0.083 0.000 1.055 161 V CA 2.190 64.467 62.300 -0.038 0.000 1.038 161 V CB -0.666 31.177 31.823 0.034 0.000 0.651 161 V HN 0.591 nan 8.190 nan 0.000 0.450 162 D N -0.834 119.553 120.400 -0.022 0.000 2.371 162 D HA -0.044 4.563 4.640 -0.055 0.000 0.221 162 D C 1.731 178.000 176.300 -0.051 0.000 0.986 162 D CA 0.760 54.747 54.000 -0.021 0.000 0.899 162 D CB 0.557 41.374 40.800 0.028 0.000 0.902 162 D HN 0.399 nan 8.370 nan 0.000 0.530 163 V N 0.464 120.314 119.914 -0.108 0.000 3.660 163 V HA 0.054 4.142 4.120 -0.055 0.000 0.276 163 V C 1.947 177.881 176.094 -0.267 0.000 1.317 163 V CA 0.202 62.413 62.300 -0.147 0.000 1.097 163 V CB -0.035 31.706 31.823 -0.136 0.000 0.863 163 V HN 0.092 nan 8.190 nan 0.000 0.438 164 L N -0.302 120.718 121.223 -0.339 0.000 2.191 164 L HA -0.123 4.184 4.340 -0.055 0.000 0.212 164 L C 2.138 178.862 176.870 -0.243 0.000 1.103 164 L CA 1.534 56.135 54.840 -0.399 0.000 0.769 164 L CB -0.638 41.142 42.059 -0.464 0.000 0.908 164 L HN 0.345 nan 8.230 nan 0.000 0.438 165 D N -0.206 120.094 120.400 -0.166 0.000 2.218 165 D HA -0.129 4.478 4.640 -0.055 0.000 0.204 165 D C 2.264 178.504 176.300 -0.101 0.000 0.976 165 D CA 1.651 55.584 54.000 -0.111 0.000 0.853 165 D CB 0.098 40.852 40.800 -0.077 0.000 0.939 165 D HN 0.392 nan 8.370 nan 0.000 0.481 166 S N 0.307 115.939 115.700 -0.115 0.000 2.562 166 S HA -0.009 4.428 4.470 -0.055 0.000 0.221 166 S C 1.454 175.990 174.600 -0.106 0.000 0.975 166 S CA -0.198 57.945 58.200 -0.094 0.000 0.918 166 S CB -0.398 62.753 63.200 -0.081 0.000 0.772 166 S HN 0.427 nan 8.310 nan 0.000 0.531 167 I N -2.325 118.159 120.570 -0.142 0.000 3.083 167 I HA 0.497 4.634 4.170 -0.055 0.000 0.336 167 I C 0.960 177.007 176.117 -0.117 0.000 1.497 167 I CA -0.761 60.460 61.300 -0.132 0.000 0.936 167 I CB 0.478 38.372 38.000 -0.176 0.000 1.671 167 I HN -0.052 nan 8.210 nan 0.000 0.535 168 K N 1.785 122.128 120.400 -0.094 0.000 2.103 168 K HA -0.069 4.218 4.320 -0.055 0.000 0.207 168 K C 0.743 177.317 176.600 -0.043 0.000 1.048 168 K CA 1.975 58.219 56.287 -0.072 0.000 0.930 168 K CB 0.070 32.537 32.500 -0.055 0.000 0.716 168 K HN 0.709 nan 8.250 nan 0.000 0.444 169 T N -1.409 113.124 114.554 -0.036 0.000 2.950 169 T HA 0.233 4.551 4.350 -0.055 0.000 0.288 169 T C -0.563 174.123 174.700 -0.023 0.000 1.035 169 T CA -1.111 60.977 62.100 -0.020 0.000 1.028 169 T CB 1.870 70.729 68.868 -0.015 0.000 1.109 169 T HN 0.085 nan 8.240 nan 0.000 0.514 170 K N 0.059 120.448 120.400 -0.017 0.000 2.511 170 K HA 0.288 4.575 4.320 -0.055 0.000 0.280 170 K C 1.401 177.977 176.600 -0.040 0.000 1.008 170 K CA 1.276 57.541 56.287 -0.037 0.000 1.050 170 K CB -0.618 31.848 32.500 -0.056 0.000 0.889 170 K HN 1.112 nan 8.250 nan 0.000 0.484 171 G N 3.164 111.937 108.800 -0.043 0.000 2.241 171 G HA2 -0.261 3.666 3.960 -0.055 0.000 0.244 171 G HA3 -0.261 3.666 3.960 -0.055 0.000 0.244 171 G C -0.365 174.513 174.900 -0.036 0.000 0.998 171 G CA 0.146 45.224 45.100 -0.037 0.000 0.621 171 G HN 0.605 nan 8.290 nan 0.000 0.519 172 K N 1.342 121.718 120.400 -0.040 0.000 2.249 172 K HA 0.562 4.849 4.320 -0.055 0.000 0.280 172 K C 0.332 176.897 176.600 -0.059 0.000 1.033 172 K CA 0.478 56.736 56.287 -0.047 0.000 0.946 172 K CB 1.406 33.875 32.500 -0.053 0.000 1.005 172 K HN 0.520 nan 8.250 nan 0.000 0.469 173 S N 0.364 116.029 115.700 -0.058 0.000 2.627 173 S HA 0.856 5.293 4.470 -0.055 0.000 0.283 173 S C -1.232 173.327 174.600 -0.067 0.000 1.127 173 S CA -0.980 57.178 58.200 -0.069 0.000 0.863 173 S CB 2.173 65.341 63.200 -0.055 0.000 1.121 173 S HN 0.669 nan 8.310 nan 0.000 0.479 174 A N 0.940 123.716 122.820 -0.074 0.000 2.549 174 A HA 0.659 4.946 4.320 -0.055 0.000 0.297 174 A C -1.347 176.236 177.584 -0.003 0.000 1.061 174 A CA -0.866 51.145 52.037 -0.044 0.000 0.690 174 A CB 0.917 19.881 19.000 -0.059 0.000 1.287 174 A HN 0.819 nan 8.150 nan 0.000 0.402 175 D N 0.418 120.832 120.400 0.023 0.000 2.488 175 D HA 0.271 4.878 4.640 -0.055 0.000 0.238 175 D C -1.114 175.276 176.300 0.150 0.000 1.138 175 D CA 1.346 55.375 54.000 0.048 0.000 0.873 175 D CB 0.660 41.474 40.800 0.023 0.000 1.183 175 D HN 0.347 nan 8.370 nan 0.000 0.458 176 F N 1.627 121.520 119.950 -0.095 0.000 2.824 176 F HA 0.056 4.558 4.527 -0.042 0.000 0.368 176 F C -0.081 175.670 175.800 -0.082 0.000 1.398 176 F CA -0.548 57.393 58.000 -0.099 0.000 1.142 176 F CB 0.376 39.275 39.000 -0.168 0.000 1.997 176 F HN 0.093 nan 8.300 nan 0.000 0.598 177 T N -1.600 112.858 114.554 -0.159 0.000 2.874 177 T HA 0.334 4.651 4.350 -0.055 0.000 0.281 177 T C 0.521 175.107 174.700 -0.189 0.000 0.994 177 T CA -0.134 61.880 62.100 -0.143 0.000 1.015 177 T CB 1.125 69.950 68.868 -0.072 0.000 1.028 177 T HN 0.448 nan 8.240 nan 0.000 0.523 178 N N -1.431 117.209 118.700 -0.100 0.000 2.714 178 N HA -0.187 4.521 4.740 -0.055 0.000 0.250 178 N C -0.944 174.522 175.510 -0.075 0.000 1.117 178 N CA 0.584 53.593 53.050 -0.068 0.000 0.719 178 N CB -1.822 36.623 38.487 -0.069 0.000 1.081 178 N HN 0.647 nan 8.380 nan 0.000 0.557 179 F N 1.480 121.301 119.950 -0.214 0.000 2.410 179 F HA 0.345 4.844 4.527 -0.046 0.000 0.348 179 F C 0.255 176.130 175.800 0.125 0.000 1.106 179 F CA -1.046 56.879 58.000 -0.127 0.000 1.163 179 F CB 0.774 39.663 39.000 -0.185 0.000 1.129 179 F HN -0.044 nan 8.300 nan 0.000 0.516 180 D N 8.609 128.595 120.400 -0.690 0.000 2.412 180 D HA 0.258 4.865 4.640 -0.055 0.000 0.224 180 D C -1.712 174.306 176.300 -0.471 0.000 1.093 180 D CA -2.433 51.347 54.000 -0.366 0.000 0.850 180 D CB 1.633 42.289 40.800 -0.239 0.000 1.046 180 D HN 0.309 nan 8.370 nan 0.000 0.507 181 P HA -0.085 nan 4.420 nan 0.000 0.226 181 P C 1.014 178.387 177.300 0.122 0.000 1.153 181 P CA 0.393 63.560 63.100 0.112 0.000 0.777 181 P CB 0.447 32.158 31.700 0.017 0.000 0.794 182 R N -0.161 120.411 120.500 0.120 0.000 2.193 182 R HA -0.015 4.292 4.340 -0.055 0.000 0.229 182 R C 2.388 178.711 176.300 0.039 0.000 1.110 182 R CA 1.225 57.394 56.100 0.114 0.000 0.988 182 R CB -0.921 29.421 30.300 0.070 0.000 0.871 182 R HN 0.244 nan 8.270 nan 0.000 0.458 183 G N 0.068 108.860 108.800 -0.013 0.000 2.848 183 G HA2 -0.045 3.882 3.960 -0.055 0.000 0.208 183 G HA3 -0.045 3.882 3.960 -0.055 0.000 0.208 183 G C 1.052 175.995 174.900 0.072 0.000 1.152 183 G CA 0.038 45.140 45.100 0.004 0.000 0.789 183 G HN 0.174 nan 8.290 nan 0.000 0.531 184 L N -0.040 121.236 121.223 0.088 0.000 2.766 184 L HA 0.407 4.714 4.340 -0.055 0.000 0.242 184 L C 0.268 177.178 176.870 0.066 0.000 1.136 184 L CA -0.162 54.742 54.840 0.107 0.000 0.933 184 L CB 0.274 42.385 42.059 0.088 0.000 1.241 184 L HN 0.032 nan 8.230 nan 0.000 0.522 185 L N 2.054 123.307 121.223 0.050 0.000 2.312 185 L HA 0.391 4.698 4.340 -0.055 0.000 0.281 185 L C -1.836 175.042 176.870 0.012 0.000 1.070 185 L CA -1.756 53.097 54.840 0.022 0.000 0.805 185 L CB 0.716 42.774 42.059 -0.002 0.000 1.174 185 L HN -0.137 nan 8.230 nan 0.000 0.434 186 P HA 0.140 nan 4.420 nan 0.000 0.277 186 P C 0.012 177.302 177.300 -0.017 0.000 1.271 186 P CA -0.438 62.662 63.100 -0.000 0.000 0.795 186 P CB 1.116 32.815 31.700 -0.002 0.000 1.101 187 E N -0.566 119.622 120.200 -0.020 0.000 2.051 187 E HA -0.073 4.244 4.350 -0.055 0.000 0.192 187 E C 0.904 177.479 176.600 -0.043 0.000 0.991 187 E CA 1.061 57.444 56.400 -0.029 0.000 0.799 187 E CB -0.178 29.505 29.700 -0.028 0.000 0.748 187 E HN 0.345 nan 8.360 nan 0.000 0.449 188 S N -0.267 115.400 115.700 -0.055 0.000 2.585 188 S HA 0.232 4.670 4.470 -0.055 0.000 0.277 188 S C 0.467 175.028 174.600 -0.066 0.000 1.241 188 S CA -0.545 57.611 58.200 -0.074 0.000 1.041 188 S CB 0.705 63.835 63.200 -0.116 0.000 0.987 188 S HN 0.152 nan 8.310 nan 0.000 0.512 189 L N 2.459 123.653 121.223 -0.048 0.000 2.769 189 L HA 0.292 4.599 4.340 -0.055 0.000 0.240 189 L C -0.169 176.738 176.870 0.062 0.000 1.163 189 L CA -0.260 54.582 54.840 0.004 0.000 0.962 189 L CB -0.053 42.014 42.059 0.015 0.000 1.258 189 L HN 0.541 nan 8.230 nan 0.000 0.513 190 D N 1.345 121.694 120.400 -0.085 0.000 2.488 190 D HA 0.152 4.759 4.640 -0.055 0.000 0.238 190 D C -0.414 175.802 176.300 -0.139 0.000 1.138 190 D CA 0.885 54.770 54.000 -0.191 0.000 0.873 190 D CB 0.504 40.970 40.800 -0.557 0.000 1.183 190 D HN 0.131 nan 8.370 nan 0.000 0.458 191 Y N -0.995 119.264 120.300 -0.069 0.000 2.705 191 Y HA 0.645 5.163 4.550 -0.054 0.000 0.332 191 Y C -1.585 174.272 175.900 -0.072 0.000 1.221 191 Y CA -1.467 56.562 58.100 -0.117 0.000 1.059 191 Y CB 1.016 39.458 38.460 -0.030 0.000 1.298 191 Y HN 0.229 nan 8.280 nan 0.000 0.459 192 W N 0.743 122.323 121.300 0.466 0.000 2.689 192 W HA 0.640 5.267 4.660 -0.056 0.000 0.340 192 W C -0.842 175.930 176.519 0.422 0.000 1.060 192 W CA -0.761 56.784 57.345 0.334 0.000 1.218 192 W CB 2.357 31.982 29.460 0.274 0.000 1.410 192 W HN 0.726 nan 8.180 nan 0.000 0.528 193 T N 2.619 117.515 114.554 0.570 0.000 2.933 193 T HA 0.681 4.998 4.350 -0.055 0.000 0.305 193 T C -1.673 173.266 174.700 0.397 0.000 1.092 193 T CA -0.213 62.130 62.100 0.405 0.000 1.008 193 T CB 1.385 70.433 68.868 0.300 0.000 1.102 193 T HN 0.335 nan 8.240 nan 0.000 0.469 194 Y N 1.869 122.295 120.300 0.210 0.000 2.641 194 Y HA 0.763 5.280 4.550 -0.055 0.000 0.333 194 Y C -3.259 172.762 175.900 0.202 0.000 1.174 194 Y CA -2.383 55.821 58.100 0.174 0.000 1.057 194 Y CB 0.791 39.344 38.460 0.156 0.000 1.322 194 Y HN 0.394 nan 8.280 nan 0.000 0.457 195 P HA 0.493 nan 4.420 nan 0.000 0.287 195 P C -0.527 176.895 177.300 0.203 0.000 1.281 195 P CA 0.374 63.530 63.100 0.093 0.000 0.781 195 P CB 1.942 33.718 31.700 0.128 0.000 0.903 196 G N 1.819 110.720 108.800 0.169 0.000 3.107 196 G HA2 0.666 4.593 3.960 -0.055 0.000 0.233 196 G HA3 0.666 4.593 3.960 -0.055 0.000 0.233 196 G C -0.859 174.229 174.900 0.312 0.000 1.168 196 G CA -0.344 44.974 45.100 0.365 0.000 0.801 196 G HN 0.653 nan 8.290 nan 0.000 0.605 197 S N -1.624 114.329 115.700 0.423 0.000 2.794 197 S HA 0.716 5.153 4.470 -0.055 0.000 0.299 197 S C -0.617 174.211 174.600 0.380 0.000 1.179 197 S CA -0.783 57.587 58.200 0.282 0.000 0.838 197 S CB 0.808 64.109 63.200 0.169 0.000 1.206 197 S HN 0.608 nan 8.310 nan 0.000 0.523 198 L N 1.399 122.734 121.223 0.187 0.000 2.452 198 L HA 0.326 4.633 4.340 -0.055 0.000 0.267 198 L C 1.661 178.638 176.870 0.178 0.000 1.188 198 L CA -0.050 54.899 54.840 0.181 0.000 0.821 198 L CB 0.693 42.759 42.059 0.012 0.000 1.102 198 L HN 1.082 nan 8.230 nan 0.000 0.470 199 T N -3.709 110.989 114.554 0.240 0.000 3.086 199 T HA 0.072 4.389 4.350 -0.055 0.000 0.250 199 T C 0.519 175.274 174.700 0.092 0.000 1.074 199 T CA 0.158 62.372 62.100 0.190 0.000 0.988 199 T CB -0.258 68.741 68.868 0.217 0.000 0.988 199 T HN 0.749 nan 8.240 nan 0.000 0.530 200 T N -1.177 113.252 114.554 -0.208 0.000 2.906 200 T HA 0.638 4.955 4.350 -0.055 0.000 0.295 200 T C -3.400 170.560 174.700 -1.233 0.000 1.075 200 T CA -2.375 59.184 62.100 -0.901 0.000 1.005 200 T CB 1.794 70.213 68.868 -0.748 0.000 1.136 200 T HN -0.240 nan 8.240 nan 0.000 0.498 201 P HA 0.127 nan 4.420 nan 0.000 0.266 201 P C -1.727 174.788 177.300 -1.308 0.000 1.193 201 P CA -0.983 60.889 63.100 -2.047 0.000 0.770 201 P CB 0.122 30.062 31.700 -2.934 0.000 0.836 202 P HA 0.048 nan 4.420 nan 0.000 0.253 202 P C 0.149 177.115 177.300 -0.557 0.000 1.281 202 P CA 0.284 62.794 63.100 -0.982 0.000 0.792 202 P CB -0.138 31.350 31.700 -0.353 0.000 1.193 203 L N -2.445 118.473 121.223 -0.508 0.000 3.839 203 L HA -0.207 4.100 4.340 -0.055 0.000 0.416 203 L C 0.398 177.210 176.870 -0.096 0.000 1.195 203 L CA 0.058 54.755 54.840 -0.237 0.000 0.946 203 L CB -2.240 39.717 42.059 -0.170 0.000 1.891 203 L HN 0.101 nan 8.230 nan 0.000 0.963 204 L N 0.783 121.943 121.223 -0.104 0.000 2.525 204 L HA -0.018 4.289 4.340 -0.055 0.000 0.278 204 L C 1.268 178.133 176.870 -0.009 0.000 1.218 204 L CA 0.489 55.296 54.840 -0.055 0.000 0.878 204 L CB 0.119 42.126 42.059 -0.086 0.000 1.127 204 L HN 0.193 nan 8.230 nan 0.000 0.492 205 E N 2.838 123.044 120.200 0.009 0.000 2.110 205 E HA 0.080 4.397 4.350 -0.055 0.000 0.300 205 E C 0.214 176.824 176.600 0.016 0.000 1.278 205 E CA -0.233 56.191 56.400 0.041 0.000 1.365 205 E CB 0.076 29.808 29.700 0.053 0.000 1.283 205 E HN 0.732 nan 8.360 nan 0.000 0.490 206 C N -1.246 118.051 119.300 -0.004 0.000 3.240 206 C HA 0.420 4.847 4.460 -0.055 0.000 0.271 206 C C 0.378 175.348 174.990 -0.033 0.000 1.534 206 C CA -0.656 58.343 59.018 -0.032 0.000 1.796 206 C CB -1.022 26.667 27.740 -0.086 0.000 2.892 206 C HN 0.138 nan 8.230 nan 0.000 0.566 207 V N 1.644 121.532 119.914 -0.042 0.000 2.555 207 V HA 0.509 4.596 4.120 -0.055 0.000 0.302 207 V C 0.035 176.003 176.094 -0.211 0.000 1.038 207 V CA 0.240 62.431 62.300 -0.182 0.000 0.887 207 V CB 1.826 33.428 31.823 -0.368 0.000 0.991 207 V HN 0.419 nan 8.190 nan 0.000 0.434 208 T N 4.190 118.570 114.554 -0.290 0.000 2.753 208 T HA 0.345 4.662 4.350 -0.055 0.000 0.297 208 T C -0.659 173.786 174.700 -0.425 0.000 0.981 208 T CA -0.053 61.888 62.100 -0.266 0.000 0.956 208 T CB 0.197 68.920 68.868 -0.241 0.000 0.936 208 T HN 0.564 nan 8.240 nan 0.000 0.463 209 W N 3.666 124.722 121.300 -0.407 0.000 2.365 209 W HA 0.589 5.214 4.660 -0.059 0.000 0.316 209 W C -0.034 176.310 176.519 -0.292 0.000 1.164 209 W CA -0.755 56.346 57.345 -0.406 0.000 1.204 209 W CB 0.630 29.698 29.460 -0.653 0.000 1.213 209 W HN 0.436 nan 8.180 nan 0.000 0.539 210 I N 4.680 125.241 120.570 -0.014 0.000 2.448 210 I HA 0.202 4.340 4.170 -0.055 0.000 0.281 210 I C -0.862 175.281 176.117 0.044 0.000 1.027 210 I CA -0.897 60.356 61.300 -0.079 0.000 1.111 210 I CB 0.961 38.730 38.000 -0.384 0.000 1.236 210 I HN -0.084 nan 8.210 nan 0.000 0.452 211 V N 6.952 126.977 119.914 0.185 0.000 2.347 211 V HA 0.362 4.449 4.120 -0.055 0.000 0.280 211 V C 0.415 176.644 176.094 0.225 0.000 1.021 211 V CA -0.594 61.788 62.300 0.136 0.000 0.847 211 V CB 1.559 33.441 31.823 0.098 0.000 0.990 211 V HN 0.502 nan 8.190 nan 0.000 0.444 212 L N 4.289 125.554 121.223 0.071 0.000 2.456 212 L HA 0.227 4.534 4.340 -0.055 0.000 0.272 212 L C 1.666 178.585 176.870 0.081 0.000 1.189 212 L CA 0.069 54.940 54.840 0.052 0.000 0.846 212 L CB 0.435 42.492 42.059 -0.003 0.000 1.111 212 L HN 0.703 nan 8.230 nan 0.000 0.475 213 K N 2.185 122.490 120.400 -0.158 0.000 2.116 213 K HA -0.057 4.230 4.320 -0.055 0.000 0.203 213 K C 0.679 177.286 176.600 0.011 0.000 1.052 213 K CA 0.687 56.829 56.287 -0.241 0.000 0.952 213 K CB 0.266 32.262 32.500 -0.839 0.000 0.729 213 K HN 0.629 nan 8.250 nan 0.000 0.446 214 E N 2.602 122.769 120.200 -0.055 0.000 2.223 214 E HA 0.143 4.460 4.350 -0.055 0.000 0.282 214 E C -2.366 174.260 176.600 0.043 0.000 1.046 214 E CA -2.487 53.907 56.400 -0.009 0.000 0.857 214 E CB 0.981 30.649 29.700 -0.053 0.000 1.055 214 E HN 0.138 nan 8.360 nan 0.000 0.409 215 P HA 0.203 nan 4.420 nan 0.000 0.278 215 P C -0.299 177.038 177.300 0.062 0.000 1.258 215 P CA -0.408 62.724 63.100 0.053 0.000 0.811 215 P CB 0.980 32.675 31.700 -0.007 0.000 1.063 216 I N -2.338 118.276 120.570 0.074 0.000 2.577 216 I HA 0.531 4.668 4.170 -0.055 0.000 0.305 216 I C -0.215 175.951 176.117 0.082 0.000 0.986 216 I CA -0.768 60.576 61.300 0.073 0.000 1.189 216 I CB 1.623 39.673 38.000 0.083 0.000 1.355 216 I HN 0.068 nan 8.210 nan 0.000 0.476 217 S N 3.520 119.259 115.700 0.064 0.000 2.489 217 S HA 0.678 5.115 4.470 -0.055 0.000 0.291 217 S C -0.221 174.400 174.600 0.034 0.000 1.151 217 S CA -0.671 57.561 58.200 0.054 0.000 1.082 217 S CB 1.723 64.948 63.200 0.042 0.000 1.019 217 S HN 0.647 nan 8.310 nan 0.000 0.492 218 V N 0.520 120.439 119.914 0.008 0.000 3.001 218 V HA 0.881 4.969 4.120 -0.055 0.000 0.314 218 V C 0.062 176.125 176.094 -0.053 0.000 1.099 218 V CA -1.113 61.164 62.300 -0.038 0.000 0.989 218 V CB 1.598 33.355 31.823 -0.111 0.000 1.040 218 V HN 0.857 nan 8.190 nan 0.000 0.434 219 S N 1.506 117.167 115.700 -0.066 0.000 2.632 219 S HA 0.299 4.736 4.470 -0.055 0.000 0.267 219 S C 1.387 175.935 174.600 -0.086 0.000 1.276 219 S CA 0.152 58.317 58.200 -0.058 0.000 0.998 219 S CB 1.179 64.353 63.200 -0.044 0.000 0.953 219 S HN 1.867 nan 8.310 nan 0.000 0.547 220 S N 0.986 116.649 115.700 -0.061 0.000 2.382 220 S HA -0.174 4.263 4.470 -0.055 0.000 0.228 220 S C 1.372 175.924 174.600 -0.081 0.000 1.027 220 S CA 1.296 59.458 58.200 -0.064 0.000 0.991 220 S CB -0.882 62.297 63.200 -0.035 0.000 0.823 220 S HN 0.791 nan 8.310 nan 0.000 0.469 221 E N 1.784 121.943 120.200 -0.068 0.000 2.077 221 E HA -0.106 4.211 4.350 -0.055 0.000 0.193 221 E C 2.396 178.935 176.600 -0.102 0.000 0.989 221 E CA 1.497 57.858 56.400 -0.066 0.000 0.800 221 E CB -0.410 29.263 29.700 -0.044 0.000 0.746 221 E HN 0.700 nan 8.360 nan 0.000 0.452 222 Q N -0.111 119.607 119.800 -0.138 0.000 2.050 222 Q HA -0.105 4.202 4.340 -0.055 0.000 0.202 222 Q C 2.355 178.116 176.000 -0.398 0.000 0.980 222 Q CA 1.412 57.089 55.803 -0.211 0.000 0.840 222 Q CB -0.262 28.349 28.738 -0.213 0.000 0.898 222 Q HN 0.223 nan 8.270 nan 0.000 0.424 223 V N 0.906 120.553 119.914 -0.445 0.000 2.515 223 V HA -0.184 3.903 4.120 -0.055 0.000 0.250 223 V C 1.949 177.866 176.094 -0.295 0.000 1.058 223 V CA 1.155 63.105 62.300 -0.585 0.000 1.064 223 V CB -0.248 31.350 31.823 -0.374 0.000 0.675 223 V HN 0.337 nan 8.190 nan 0.000 0.461 224 L N -0.346 120.781 121.223 -0.160 0.000 2.127 224 L HA -0.199 4.108 4.340 -0.055 0.000 0.211 224 L C 2.629 179.470 176.870 -0.049 0.000 1.089 224 L CA 1.894 56.693 54.840 -0.068 0.000 0.757 224 L CB -0.513 41.519 42.059 -0.045 0.000 0.899 224 L HN 0.302 nan 8.230 nan 0.000 0.434 225 K N -0.990 119.371 120.400 -0.064 0.000 2.217 225 K HA -0.107 4.180 4.320 -0.055 0.000 0.202 225 K C 2.036 178.629 176.600 -0.012 0.000 1.051 225 K CA 0.913 57.181 56.287 -0.032 0.000 0.952 225 K CB -0.084 32.395 32.500 -0.035 0.000 0.736 225 K HN 0.074 nan 8.250 nan 0.000 0.453 226 F N 1.733 121.440 119.950 -0.406 0.000 2.134 226 F HA -0.112 4.391 4.527 -0.040 0.000 0.299 226 F C 1.980 177.549 175.800 -0.385 0.000 1.097 226 F CA 1.233 58.806 58.000 -0.712 0.000 1.264 226 F CB -0.397 37.795 39.000 -1.346 0.000 1.001 226 F HN -0.083 nan 8.300 nan 0.000 0.479 227 R N 0.070 120.590 120.500 0.033 0.000 2.357 227 R HA -0.070 4.237 4.340 -0.055 0.000 0.202 227 R C 1.567 177.941 176.300 0.123 0.000 1.047 227 R CA 0.529 56.758 56.100 0.214 0.000 1.034 227 R CB -0.231 30.178 30.300 0.182 0.000 0.875 227 R HN 0.285 nan 8.270 nan 0.000 0.473 228 K N 0.244 120.673 120.400 0.049 0.000 2.393 228 K HA 0.134 4.421 4.320 -0.055 0.000 0.193 228 K C 0.421 177.023 176.600 0.004 0.000 1.026 228 K CA 0.027 56.325 56.287 0.017 0.000 1.064 228 K CB 0.330 32.822 32.500 -0.013 0.000 0.833 228 K HN 0.082 nan 8.250 nan 0.000 0.521 229 L N 1.347 122.580 121.223 0.017 0.000 2.476 229 L HA 0.028 4.335 4.340 -0.055 0.000 0.264 229 L C 0.150 177.008 176.870 -0.020 0.000 1.224 229 L CA 0.125 54.967 54.840 0.003 0.000 0.821 229 L CB 0.292 42.395 42.059 0.072 0.000 1.101 229 L HN 0.143 nan 8.230 nan 0.000 0.488 230 N N -0.073 118.607 118.700 -0.033 0.000 2.314 230 N HA 0.280 4.987 4.740 -0.055 0.000 0.304 230 N C 0.122 175.626 175.510 -0.010 0.000 1.073 230 N CA -0.601 52.431 53.050 -0.030 0.000 0.822 230 N CB 1.693 40.187 38.487 0.011 0.000 1.280 230 N HN 0.430 nan 8.380 nan 0.000 0.489 231 F N 0.381 120.347 119.950 0.026 0.000 2.293 231 F HA -0.039 4.432 4.527 -0.093 0.000 0.297 231 F C 1.656 177.423 175.800 -0.056 0.000 1.089 231 F CA 0.067 58.056 58.000 -0.018 0.000 1.377 231 F CB 0.195 39.196 39.000 0.001 0.000 1.051 231 F HN 0.525 nan 8.300 nan 0.000 0.511 232 N N 1.060 119.860 118.700 0.168 0.000 2.381 232 N HA 0.174 4.881 4.740 -0.055 0.000 0.254 232 N C 0.163 175.689 175.510 0.027 0.000 1.264 232 N CA 0.135 53.227 53.050 0.070 0.000 0.942 232 N CB 0.651 39.176 38.487 0.063 0.000 1.190 232 N HN 0.030 nan 8.380 nan 0.000 0.495 233 G N -0.921 107.882 108.800 0.005 0.000 2.502 233 G HA2 0.157 4.084 3.960 -0.055 0.000 0.305 233 G HA3 0.157 4.084 3.960 -0.055 0.000 0.305 233 G C -0.494 174.404 174.900 -0.003 0.000 1.190 233 G CA -0.601 44.494 45.100 -0.008 0.000 0.933 233 G HN 0.747 nan 8.290 nan 0.000 0.503 234 E N -0.730 119.464 120.200 -0.009 0.000 2.442 234 E HA 0.310 4.628 4.350 -0.055 0.000 0.262 234 E C 1.335 177.932 176.600 -0.005 0.000 1.004 234 E CA 0.959 57.355 56.400 -0.008 0.000 0.928 234 E CB 0.081 29.774 29.700 -0.012 0.000 0.937 234 E HN 1.097 nan 8.360 nan 0.000 0.446 235 G N 3.279 112.077 108.800 -0.002 0.000 2.162 235 G HA2 -0.285 3.642 3.960 -0.055 0.000 0.260 235 G HA3 -0.285 3.642 3.960 -0.055 0.000 0.260 235 G C -0.133 174.769 174.900 0.003 0.000 0.976 235 G CA 0.572 45.672 45.100 -0.000 0.000 0.655 235 G HN 0.593 nan 8.290 nan 0.000 0.533 236 E N 0.166 120.370 120.200 0.007 0.000 2.249 236 E HA 0.500 4.817 4.350 -0.055 0.000 0.263 236 E C -2.591 174.020 176.600 0.018 0.000 0.950 236 E CA -2.322 54.085 56.400 0.011 0.000 0.827 236 E CB 1.143 30.850 29.700 0.011 0.000 1.220 236 E HN 0.060 nan 8.360 nan 0.000 0.411 237 P HA -0.067 nan 4.420 nan 0.000 0.262 237 P C -0.792 176.532 177.300 0.041 0.000 1.182 237 P CA 0.337 63.455 63.100 0.029 0.000 0.761 237 P CB 0.354 32.072 31.700 0.030 0.000 0.795 238 E N 2.470 122.695 120.200 0.041 0.000 2.351 238 E HA -0.011 4.306 4.350 -0.055 0.000 0.266 238 E C -0.417 176.228 176.600 0.075 0.000 1.031 238 E CA 0.018 56.449 56.400 0.051 0.000 0.911 238 E CB 0.245 29.968 29.700 0.039 0.000 0.986 238 E HN 0.328 nan 8.360 nan 0.000 0.446 239 E N 5.516 125.779 120.200 0.104 0.000 2.207 239 E HA 0.187 4.504 4.350 -0.055 0.000 0.250 239 E C -0.715 175.977 176.600 0.154 0.000 0.890 239 E CA -0.563 55.938 56.400 0.168 0.000 0.749 239 E CB 0.704 30.542 29.700 0.230 0.000 1.193 239 E HN 0.575 nan 8.360 nan 0.000 0.423 240 L N 4.173 125.457 121.223 0.102 0.000 2.540 240 L HA 0.084 4.391 4.340 -0.055 0.000 0.276 240 L C 0.838 177.593 176.870 -0.191 0.000 1.212 240 L CA 0.511 55.359 54.840 0.014 0.000 0.893 240 L CB 0.294 42.390 42.059 0.060 0.000 1.138 240 L HN 0.574 nan 8.230 nan 0.000 0.491 241 M N 6.289 125.638 119.600 -0.420 0.000 2.557 241 M HA 0.327 4.775 4.480 -0.055 0.000 0.328 241 M C -0.758 175.298 176.300 -0.406 0.000 1.423 241 M CA -0.298 54.349 55.300 -1.089 0.000 1.418 241 M CB -0.110 32.108 32.600 -0.636 0.000 1.381 241 M HN 0.460 nan 8.290 nan 0.000 0.467 242 V N 0.936 120.638 119.914 -0.353 0.000 3.049 242 V HA 0.563 4.651 4.120 -0.055 0.000 0.309 242 V C -0.454 175.632 176.094 -0.012 0.000 1.148 242 V CA -0.945 61.321 62.300 -0.057 0.000 0.990 242 V CB 1.964 33.891 31.823 0.172 0.000 1.039 242 V HN 0.735 nan 8.190 nan 0.000 0.430 243 D N 2.227 122.656 120.400 0.048 0.000 2.723 243 D HA -0.150 4.457 4.640 -0.055 0.000 0.236 243 D C 0.296 176.454 176.300 -0.237 0.000 1.138 243 D CA 1.384 55.483 54.000 0.164 0.000 0.676 243 D CB -0.895 39.994 40.800 0.147 0.000 1.069 243 D HN 1.080 nan 8.370 nan 0.000 0.430 244 N N 0.348 118.825 118.700 -0.372 0.000 2.802 244 N HA 0.051 4.758 4.740 -0.055 0.000 0.288 244 N C -0.065 175.137 175.510 -0.513 0.000 1.268 244 N CA -0.542 51.894 53.050 -1.023 0.000 1.035 244 N CB -0.448 37.626 38.487 -0.688 0.000 1.353 244 N HN 0.433 nan 8.380 nan 0.000 0.522 245 W N -0.469 120.701 121.300 -0.216 0.000 2.761 245 W HA 0.551 5.177 4.660 -0.057 0.000 0.340 245 W C -0.446 176.225 176.519 0.254 0.000 1.072 245 W CA -1.114 56.290 57.345 0.099 0.000 1.215 245 W CB 0.704 30.206 29.460 0.069 0.000 1.420 245 W HN -0.135 nan 8.180 nan 0.000 0.519 246 R N 3.971 124.720 120.500 0.415 0.000 2.368 246 R HA 0.414 4.722 4.340 -0.055 0.000 0.302 246 R C -2.132 174.322 176.300 0.255 0.000 1.002 246 R CA -1.526 54.692 56.100 0.196 0.000 0.929 246 R CB 1.583 32.022 30.300 0.232 0.000 1.073 246 R HN 0.189 nan 8.270 nan 0.000 0.464 247 P HA 0.067 nan 4.420 nan 0.000 0.274 247 P C -0.940 176.412 177.300 0.086 0.000 1.246 247 P CA -0.306 62.938 63.100 0.240 0.000 0.795 247 P CB 0.649 32.417 31.700 0.112 0.000 1.006 248 A N 1.989 124.846 122.820 0.062 0.000 2.540 248 A HA 0.105 4.392 4.320 -0.055 0.000 0.239 248 A C 0.509 178.069 177.584 -0.040 0.000 1.061 248 A CA 0.235 52.255 52.037 -0.029 0.000 0.758 248 A CB -0.436 18.543 19.000 -0.035 0.000 0.991 248 A HN 0.445 nan 8.150 nan 0.000 0.502 249 Q N 0.926 120.687 119.800 -0.064 0.000 2.241 249 Q HA 0.463 4.770 4.340 -0.055 0.000 0.262 249 Q C -2.522 173.444 176.000 -0.056 0.000 1.014 249 Q CA -2.127 53.647 55.803 -0.048 0.000 0.885 249 Q CB 0.257 28.980 28.738 -0.026 0.000 1.311 249 Q HN 0.472 nan 8.270 nan 0.000 0.461 250 P HA -0.050 nan 4.420 nan 0.000 0.262 250 P C 0.512 177.784 177.300 -0.045 0.000 1.182 250 P CA 0.020 63.095 63.100 -0.041 0.000 0.761 250 P CB 0.442 32.124 31.700 -0.029 0.000 0.795 251 L N 4.292 125.478 121.223 -0.062 0.000 2.156 251 L HA -0.085 4.222 4.340 -0.055 0.000 0.208 251 L C 1.118 177.972 176.870 -0.027 0.000 1.095 251 L CA 1.537 56.333 54.840 -0.074 0.000 0.770 251 L CB -0.777 41.225 42.059 -0.096 0.000 0.914 251 L HN 0.405 nan 8.230 nan 0.000 0.439 252 K N -0.806 119.583 120.400 -0.018 0.000 1.939 252 K HA -0.401 3.886 4.320 -0.055 0.000 0.165 252 K C 0.597 177.201 176.600 0.007 0.000 1.508 252 K CA 1.789 58.075 56.287 -0.002 0.000 0.525 252 K CB -1.312 31.194 32.500 0.010 0.000 0.615 252 K HN 0.430 nan 8.250 nan 0.000 0.888 253 N N 2.170 120.882 118.700 0.020 0.000 3.243 253 N HA 0.023 4.730 4.740 -0.055 0.000 0.310 253 N C -0.900 174.634 175.510 0.040 0.000 1.313 253 N CA 0.077 53.142 53.050 0.026 0.000 1.204 253 N CB 0.069 38.573 38.487 0.028 0.000 1.483 253 N HN 0.155 nan 8.380 nan 0.000 0.553 254 R N 0.517 121.038 120.500 0.036 0.000 2.771 254 R HA 0.339 4.647 4.340 -0.055 0.000 0.274 254 R C -1.100 175.224 176.300 0.040 0.000 0.987 254 R CA -0.683 55.453 56.100 0.059 0.000 0.908 254 R CB 2.066 32.422 30.300 0.093 0.000 1.213 254 R HN 0.293 nan 8.270 nan 0.000 0.468 255 Q N 1.686 121.525 119.800 0.065 0.000 2.340 255 Q HA 0.453 4.760 4.340 -0.055 0.000 0.268 255 Q C -0.754 175.300 176.000 0.091 0.000 1.031 255 Q CA -0.632 55.202 55.803 0.051 0.000 0.804 255 Q CB 2.790 31.555 28.738 0.045 0.000 1.286 255 Q HN 0.417 nan 8.270 nan 0.000 0.448 256 I N 3.021 123.630 120.570 0.065 0.000 2.371 256 I HA 0.221 4.358 4.170 -0.055 0.000 0.290 256 I C -0.006 176.197 176.117 0.144 0.000 1.028 256 I CA -0.508 60.870 61.300 0.129 0.000 1.345 256 I CB 0.496 38.516 38.000 0.033 0.000 1.407 256 I HN 0.231 nan 8.210 nan 0.000 0.501 257 K N 5.218 125.731 120.400 0.187 0.000 2.138 257 K HA 0.717 5.004 4.320 -0.055 0.000 0.263 257 K C -0.542 176.134 176.600 0.127 0.000 0.965 257 K CA -0.569 55.783 56.287 0.108 0.000 0.868 257 K CB 2.145 34.681 32.500 0.059 0.000 1.083 257 K HN 0.648 nan 8.250 nan 0.000 0.443 258 A N 0.790 123.577 122.820 -0.055 0.000 2.324 258 A HA 0.351 4.638 4.320 -0.055 0.000 0.330 258 A C 0.855 178.169 177.584 -0.449 0.000 1.165 258 A CA -0.409 51.426 52.037 -0.337 0.000 0.813 258 A CB 0.713 19.296 19.000 -0.694 0.000 1.197 258 A HN 0.724 nan 8.150 nan 0.000 0.484 259 S N 0.623 115.958 115.700 -0.607 0.000 2.558 259 S HA 0.240 4.677 4.470 -0.055 0.000 0.217 259 S C 0.150 174.730 174.600 -0.033 0.000 0.975 259 S CA 0.128 58.031 58.200 -0.495 0.000 0.912 259 S CB -0.660 61.844 63.200 -1.160 0.000 0.776 259 S HN 0.943 nan 8.310 nan 0.000 0.526 260 F N 0.533 120.450 119.950 -0.055 0.000 2.538 260 F HA 0.823 5.317 4.527 -0.055 0.000 0.325 260 F C -0.077 175.697 175.800 -0.043 0.000 1.066 260 F CA -1.744 56.228 58.000 -0.045 0.000 0.946 260 F CB 1.032 39.929 39.000 -0.172 0.000 1.199 260 F HN -0.293 nan 8.300 nan 0.000 0.473 261 K N 0.000 120.243 120.400 -0.262 0.000 2.780 261 K HA 0.000 4.287 4.320 -0.055 0.000 0.191 261 K CA 0.000 56.011 56.287 -0.460 0.000 0.838 261 K CB 0.000 32.125 32.500 -0.624 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543