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 1rze_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 0.000 175.403 175.328 0.124 0.000 0.993 3 H CA 0.000 56.056 56.048 0.014 0.000 1.023 3 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 4 H N 1.903 120.745 119.070 -0.379 0.000 2.511 4 H HA 0.159 4.683 4.556 -0.054 0.000 0.346 4 H C -0.074 175.174 175.328 -0.134 0.000 1.128 4 H CA -0.103 55.783 56.048 -0.270 0.000 1.342 4 H CB 0.098 29.683 29.762 -0.295 0.000 1.470 4 H HN 0.494 nan 8.280 nan 0.000 0.546 5 W N 2.951 124.168 121.300 -0.138 0.000 2.148 5 W HA 0.444 5.094 4.660 -0.017 0.000 0.347 5 W C -0.421 175.981 176.519 -0.195 0.000 1.288 5 W CA -0.070 57.160 57.345 -0.193 0.000 1.252 5 W CB -0.088 28.995 29.460 -0.628 0.000 1.156 5 W HN 0.639 nan 8.180 nan 0.000 0.580 6 G N 1.328 110.175 108.800 0.078 0.000 2.588 6 G HA2 0.380 4.309 3.960 -0.051 0.000 0.281 6 G HA3 0.380 4.309 3.960 -0.051 0.000 0.281 6 G C -1.858 172.962 174.900 -0.132 0.000 1.223 6 G CA -0.779 44.173 45.100 -0.246 0.000 0.871 6 G HN 0.481 nan 8.290 nan 0.000 0.492 7 Y N 0.850 121.109 120.300 -0.068 0.000 2.660 7 Y HA 0.470 4.982 4.550 -0.064 0.000 0.254 7 Y C 1.509 177.348 175.900 -0.102 0.000 1.176 7 Y CA -0.176 57.902 58.100 -0.038 0.000 1.195 7 Y CB 0.931 39.362 38.460 -0.049 0.000 1.190 7 Y HN 0.648 nan 8.280 nan 0.000 0.535 8 G N 0.053 108.852 108.800 -0.001 0.000 2.543 8 G HA2 0.144 4.074 3.960 -0.051 0.000 0.290 8 G HA3 0.144 4.074 3.960 -0.051 0.000 0.290 8 G C 0.831 175.713 174.900 -0.029 0.000 1.310 8 G CA -0.344 44.752 45.100 -0.006 0.000 1.025 8 G HN 0.073 nan 8.290 nan 0.000 0.502 9 K N -0.925 119.422 120.400 -0.088 0.000 2.147 9 K HA -0.069 4.220 4.320 -0.051 0.000 0.205 9 K C 1.865 178.282 176.600 -0.304 0.000 1.049 9 K CA 1.633 57.791 56.287 -0.215 0.000 0.936 9 K CB -0.419 31.874 32.500 -0.345 0.000 0.722 9 K HN 0.652 nan 8.250 nan 0.000 0.446 10 H N -1.154 117.894 119.070 -0.037 0.000 2.575 10 H HA 0.164 4.688 4.556 -0.054 0.000 0.267 10 H C 0.201 175.273 175.328 -0.426 0.000 0.966 10 H CA 0.711 56.631 56.048 -0.213 0.000 1.165 10 H CB 0.286 29.975 29.762 -0.122 0.000 1.433 10 H HN 0.354 nan 8.280 nan 0.000 0.544 11 N N -0.519 118.140 118.700 -0.069 0.000 2.167 11 N HA 0.084 4.793 4.740 -0.051 0.000 0.234 11 N C 0.653 176.321 175.510 0.265 0.000 1.312 11 N CA 0.170 53.256 53.050 0.060 0.000 0.861 11 N CB -0.121 38.423 38.487 0.096 0.000 1.217 11 N HN 0.133 nan 8.380 nan 0.000 0.504 12 G N 1.508 110.400 108.800 0.153 0.000 2.683 12 G HA2 0.258 4.187 3.960 -0.051 0.000 0.260 12 G HA3 0.258 4.187 3.960 -0.051 0.000 0.260 12 G C -1.403 173.185 174.900 -0.520 0.000 1.238 12 G CA -0.870 44.202 45.100 -0.046 0.000 0.934 12 G HN -0.048 nan 8.290 nan 0.000 0.534 13 P HA -0.119 nan 4.420 nan 0.000 0.217 13 P C 1.496 178.283 177.300 -0.854 0.000 1.151 13 P CA 1.071 63.180 63.100 -1.651 0.000 0.849 13 P CB 0.225 31.241 31.700 -1.140 0.000 0.787 14 E N -1.802 118.124 120.200 -0.457 0.000 2.409 14 E HA -0.147 4.172 4.350 -0.051 0.000 0.198 14 E C 1.594 178.078 176.600 -0.194 0.000 1.024 14 E CA 0.895 57.121 56.400 -0.290 0.000 0.861 14 E CB -0.690 28.829 29.700 -0.302 0.000 0.788 14 E HN 0.527 nan 8.360 nan 0.000 0.521 15 H N -2.263 116.780 119.070 -0.045 0.000 2.654 15 H HA 0.022 4.547 4.556 -0.050 0.000 0.264 15 H C 1.151 176.600 175.328 0.200 0.000 0.954 15 H CA -0.030 56.077 56.048 0.099 0.000 1.199 15 H CB 0.187 30.018 29.762 0.115 0.000 1.446 15 H HN 0.206 nan 8.280 nan 0.000 0.516 16 W N 1.926 123.338 121.300 0.187 0.000 2.350 16 W HA -0.160 4.470 4.660 -0.049 0.000 0.289 16 W C 2.382 178.999 176.519 0.164 0.000 1.215 16 W CA 1.363 58.810 57.345 0.171 0.000 1.236 16 W CB -1.311 28.184 29.460 0.059 0.000 1.130 16 W HN 0.588 nan 8.180 nan 0.000 0.541 17 H N -0.628 118.619 119.070 0.295 0.000 2.426 17 H HA -0.095 4.430 4.556 -0.051 0.000 0.298 17 H C 1.911 177.313 175.328 0.124 0.000 1.107 17 H CA 1.982 58.138 56.048 0.179 0.000 1.298 17 H CB -0.700 29.117 29.762 0.092 0.000 1.377 17 H HN 0.039 nan 8.280 nan 0.000 0.519 18 K N 0.095 120.203 120.400 -0.487 0.000 2.057 18 K HA -0.127 4.162 4.320 -0.051 0.000 0.207 18 K C 1.352 177.842 176.600 -0.183 0.000 1.049 18 K CA 1.643 57.739 56.287 -0.317 0.000 0.931 18 K CB 0.096 32.441 32.500 -0.259 0.000 0.714 18 K HN 0.482 nan 8.250 nan 0.000 0.440 19 D N -0.940 119.341 120.400 -0.198 0.000 2.301 19 D HA 0.024 4.634 4.640 -0.051 0.000 0.206 19 D C -0.285 175.498 176.300 -0.861 0.000 0.979 19 D CA 0.699 54.385 54.000 -0.523 0.000 0.874 19 D CB 0.471 40.885 40.800 -0.644 0.000 0.968 19 D HN 0.033 nan 8.370 nan 0.000 0.510 20 F N 0.824 120.784 119.950 0.018 0.000 2.686 20 F HA 0.275 4.771 4.527 -0.053 0.000 0.365 20 F C -1.768 174.063 175.800 0.052 0.000 1.196 20 F CA -2.038 55.963 58.000 0.001 0.000 1.198 20 F CB 1.792 40.751 39.000 -0.068 0.000 1.454 20 F HN -0.237 nan 8.300 nan 0.000 0.539 21 P HA -0.186 nan 4.420 nan 0.000 0.219 21 P C 1.981 179.365 177.300 0.139 0.000 1.146 21 P CA 1.250 64.430 63.100 0.135 0.000 0.808 21 P CB 0.611 32.356 31.700 0.076 0.000 0.779 22 I N -0.575 120.078 120.570 0.138 0.000 2.700 22 I HA -0.229 3.910 4.170 -0.051 0.000 0.261 22 I C 2.025 178.212 176.117 0.117 0.000 1.219 22 I CA 0.773 62.138 61.300 0.108 0.000 1.463 22 I CB -0.271 37.781 38.000 0.087 0.000 1.092 22 I HN -0.113 nan 8.210 nan 0.000 0.452 23 A N 0.377 123.297 122.820 0.168 0.000 2.042 23 A HA -0.241 4.048 4.320 -0.051 0.000 0.222 23 A C 1.986 179.636 177.584 0.110 0.000 1.167 23 A CA 1.597 53.738 52.037 0.173 0.000 0.649 23 A CB -0.371 18.792 19.000 0.273 0.000 0.809 23 A HN 0.471 nan 8.150 nan 0.000 0.457 24 K N -0.042 120.413 120.400 0.092 0.000 2.576 24 K HA 0.231 4.520 4.320 -0.051 0.000 0.209 24 K C 0.848 177.473 176.600 0.042 0.000 1.049 24 K CA 0.089 56.401 56.287 0.041 0.000 1.140 24 K CB 0.413 32.922 32.500 0.015 0.000 0.871 24 K HN 0.406 nan 8.250 nan 0.000 0.479 25 G N 0.845 109.679 108.800 0.057 0.000 2.683 25 G HA2 -0.053 3.876 3.960 -0.051 0.000 0.260 25 G HA3 -0.053 3.876 3.960 -0.051 0.000 0.260 25 G C 0.566 175.495 174.900 0.048 0.000 1.238 25 G CA -0.308 44.824 45.100 0.053 0.000 0.934 25 G HN 0.106 nan 8.290 nan 0.000 0.534 26 E N -0.669 119.561 120.200 0.050 0.000 2.442 26 E HA -0.012 4.307 4.350 -0.051 0.000 0.195 26 E C 1.548 178.191 176.600 0.072 0.000 1.030 26 E CA 0.330 56.761 56.400 0.051 0.000 0.869 26 E CB 0.263 29.990 29.700 0.046 0.000 0.857 26 E HN 0.660 nan 8.360 nan 0.000 0.505 27 R N 0.249 120.801 120.500 0.088 0.000 2.718 27 R HA 0.250 4.559 4.340 -0.051 0.000 0.307 27 R C -0.218 176.175 176.300 0.156 0.000 1.244 27 R CA -0.427 55.751 56.100 0.130 0.000 1.348 27 R CB 0.283 30.660 30.300 0.129 0.000 1.304 27 R HN -0.252 nan 8.270 nan 0.000 0.663 28 Q N 0.914 120.793 119.800 0.131 0.000 2.299 28 Q HA 0.366 4.675 4.340 -0.051 0.000 0.246 28 Q C -0.452 175.637 176.000 0.147 0.000 0.935 28 Q CA -0.058 55.823 55.803 0.129 0.000 0.887 28 Q CB 2.054 30.842 28.738 0.084 0.000 1.223 28 Q HN 0.352 nan 8.270 nan 0.000 0.439 29 S N 2.513 118.299 115.700 0.144 0.000 2.607 29 S HA 0.662 5.101 4.470 -0.051 0.000 0.303 29 S C -2.274 172.300 174.600 -0.043 0.000 1.086 29 S CA -1.141 57.093 58.200 0.057 0.000 0.995 29 S CB 1.938 65.165 63.200 0.045 0.000 1.084 29 S HN 0.461 nan 8.310 nan 0.000 0.507 30 P HA 0.484 nan 4.420 nan 0.000 0.293 30 P C -0.948 176.179 177.300 -0.288 0.000 1.304 30 P CA -0.417 62.361 63.100 -0.536 0.000 0.767 30 P CB 0.566 31.737 31.700 -0.882 0.000 1.247 31 V N -4.316 115.420 119.914 -0.296 0.000 3.130 31 V HA 0.563 4.652 4.120 -0.051 0.000 0.310 31 V C -0.787 175.214 176.094 -0.154 0.000 1.158 31 V CA -1.087 61.076 62.300 -0.228 0.000 1.029 31 V CB 1.445 33.030 31.823 -0.397 0.000 1.057 31 V HN 0.437 nan 8.190 nan 0.000 0.436 32 D N 0.912 121.223 120.400 -0.148 0.000 2.304 32 D HA 0.434 5.043 4.640 -0.051 0.000 0.250 32 D C -0.383 175.800 176.300 -0.195 0.000 1.107 32 D CA -0.122 53.801 54.000 -0.128 0.000 0.885 32 D CB 0.960 41.696 40.800 -0.107 0.000 1.192 32 D HN 0.643 nan 8.370 nan 0.000 0.436 33 I N 3.269 123.697 120.570 -0.237 0.000 2.291 33 I HA 0.125 4.265 4.170 -0.051 0.000 0.290 33 I C -0.081 175.836 176.117 -0.333 0.000 1.050 33 I CA -0.596 60.464 61.300 -0.400 0.000 1.245 33 I CB 0.936 38.499 38.000 -0.728 0.000 1.405 33 I HN 0.364 nan 8.210 nan 0.000 0.478 34 D N 4.919 125.175 120.400 -0.240 0.000 2.365 34 D HA 0.030 4.640 4.640 -0.051 0.000 0.237 34 D C 1.460 177.670 176.300 -0.150 0.000 1.190 34 D CA -0.271 53.647 54.000 -0.136 0.000 0.867 34 D CB 1.166 41.927 40.800 -0.066 0.000 1.050 34 D HN 0.647 nan 8.370 nan 0.000 0.491 35 T N 1.165 115.608 114.554 -0.186 0.000 2.929 35 T HA -0.186 4.133 4.350 -0.051 0.000 0.271 35 T C 1.336 175.923 174.700 -0.188 0.000 1.085 35 T CA 1.023 63.031 62.100 -0.153 0.000 1.125 35 T CB -0.281 68.523 68.868 -0.106 0.000 0.874 35 T HN 0.504 nan 8.240 nan 0.000 0.494 36 H N -0.035 119.061 119.070 0.043 0.000 2.551 36 H HA 0.227 4.753 4.556 -0.051 0.000 0.266 36 H C 1.543 176.884 175.328 0.022 0.000 0.964 36 H CA 0.963 57.033 56.048 0.036 0.000 1.180 36 H CB 0.251 30.026 29.762 0.022 0.000 1.408 36 H HN 0.409 nan 8.280 nan 0.000 0.563 37 T N 0.063 114.669 114.554 0.087 0.000 2.985 37 T HA 0.279 4.598 4.350 -0.051 0.000 0.254 37 T C 0.982 175.702 174.700 0.033 0.000 1.021 37 T CA 0.024 62.154 62.100 0.051 0.000 0.957 37 T CB 0.225 69.111 68.868 0.030 0.000 1.047 37 T HN 0.311 nan 8.240 nan 0.000 0.511 38 A N 2.050 124.888 122.820 0.029 0.000 2.511 38 A HA 0.434 4.723 4.320 -0.051 0.000 0.242 38 A C 0.382 177.999 177.584 0.055 0.000 1.069 38 A CA 0.034 52.105 52.037 0.056 0.000 0.763 38 A CB 0.209 19.291 19.000 0.138 0.000 1.001 38 A HN 0.008 nan 8.150 nan 0.000 0.498 39 K N 2.104 122.532 120.400 0.047 0.000 2.248 39 K HA 0.208 4.497 4.320 -0.051 0.000 0.281 39 K C -0.968 175.636 176.600 0.006 0.000 1.054 39 K CA -0.520 55.786 56.287 0.031 0.000 0.903 39 K CB 0.317 32.826 32.500 0.015 0.000 1.077 39 K HN 0.605 nan 8.250 nan 0.000 0.474 40 Y N 3.215 123.453 120.300 -0.104 0.000 2.632 40 Y HA 0.072 4.591 4.550 -0.052 0.000 0.329 40 Y C -0.300 175.542 175.900 -0.097 0.000 1.174 40 Y CA -0.080 57.923 58.100 -0.160 0.000 1.469 40 Y CB 0.450 38.816 38.460 -0.156 0.000 1.242 40 Y HN 0.509 nan 8.280 nan 0.000 0.540 41 D N 9.082 129.053 120.400 -0.716 0.000 2.462 41 D HA 0.279 4.888 4.640 -0.051 0.000 0.245 41 D C -2.104 173.739 176.300 -0.762 0.000 1.122 41 D CA -2.524 51.145 54.000 -0.552 0.000 0.864 41 D CB 1.728 42.380 40.800 -0.247 0.000 1.098 41 D HN 0.391 nan 8.370 nan 0.000 0.541 42 P HA -0.105 nan 4.420 nan 0.000 0.226 42 P C 1.001 178.174 177.300 -0.212 0.000 1.153 42 P CA 0.550 63.365 63.100 -0.476 0.000 0.777 42 P CB 0.266 31.844 31.700 -0.205 0.000 0.794 43 S N -1.127 114.466 115.700 -0.179 0.000 2.562 43 S HA 0.042 4.482 4.470 -0.051 0.000 0.221 43 S C 0.933 175.495 174.600 -0.063 0.000 0.975 43 S CA -0.268 57.878 58.200 -0.091 0.000 0.918 43 S CB -1.003 62.155 63.200 -0.069 0.000 0.772 43 S HN 0.038 nan 8.310 nan 0.000 0.531 44 L N 2.370 123.540 121.223 -0.088 0.000 2.367 44 L HA 0.302 4.612 4.340 -0.051 0.000 0.275 44 L C 0.337 177.221 176.870 0.022 0.000 1.129 44 L CA -0.311 54.525 54.840 -0.006 0.000 0.839 44 L CB 0.782 42.836 42.059 -0.007 0.000 1.133 44 L HN 0.200 nan 8.230 nan 0.000 0.453 45 K N 3.913 124.347 120.400 0.057 0.000 2.098 45 K HA 0.393 4.682 4.320 -0.051 0.000 0.244 45 K C -2.343 174.329 176.600 0.120 0.000 1.014 45 K CA -1.627 54.692 56.287 0.054 0.000 0.917 45 K CB 0.230 32.745 32.500 0.024 0.000 1.072 45 K HN 0.292 nan 8.250 nan 0.000 0.477 46 P HA 0.083 nan 4.420 nan 0.000 0.275 46 P C -0.627 176.709 177.300 0.060 0.000 1.228 46 P CA -0.236 62.932 63.100 0.114 0.000 0.786 46 P CB 0.468 32.197 31.700 0.048 0.000 0.927 47 L N 1.188 122.443 121.223 0.052 0.000 2.439 47 L HA 0.226 4.535 4.340 -0.051 0.000 0.269 47 L C 0.883 177.689 176.870 -0.107 0.000 1.179 47 L CA 0.358 55.136 54.840 -0.104 0.000 0.828 47 L CB 0.467 42.415 42.059 -0.185 0.000 1.106 47 L HN 0.365 nan 8.230 nan 0.000 0.467 48 S N 1.997 117.608 115.700 -0.149 0.000 2.669 48 S HA 0.475 4.914 4.470 -0.051 0.000 0.315 48 S C -0.741 173.729 174.600 -0.216 0.000 1.106 48 S CA -0.618 57.494 58.200 -0.146 0.000 1.107 48 S CB 0.805 63.941 63.200 -0.107 0.000 0.990 48 S HN 0.267 nan 8.310 nan 0.000 0.471 49 V N 5.247 124.999 119.914 -0.270 0.000 2.328 49 V HA 0.457 4.547 4.120 -0.051 0.000 0.278 49 V C -0.270 175.593 176.094 -0.385 0.000 1.021 49 V CA -0.535 61.486 62.300 -0.464 0.000 0.838 49 V CB 1.373 32.837 31.823 -0.599 0.000 0.999 49 V HN 0.882 nan 8.190 nan 0.000 0.447 50 S N 5.461 121.007 115.700 -0.257 0.000 2.577 50 S HA 0.476 4.916 4.470 -0.051 0.000 0.294 50 S C -0.358 174.316 174.600 0.124 0.000 1.161 50 S CA -0.457 57.696 58.200 -0.079 0.000 1.143 50 S CB 0.342 63.527 63.200 -0.024 0.000 0.991 50 S HN 0.633 nan 8.310 nan 0.000 0.475 51 Y N 1.845 122.123 120.300 -0.036 0.000 2.584 51 Y HA 0.134 4.654 4.550 -0.049 0.000 0.254 51 Y C 1.690 177.579 175.900 -0.019 0.000 1.177 51 Y CA -1.500 56.577 58.100 -0.038 0.000 1.216 51 Y CB -0.213 38.217 38.460 -0.050 0.000 1.172 51 Y HN 0.609 nan 8.280 nan 0.000 0.529 52 D N -0.729 119.749 120.400 0.130 0.000 2.264 52 D HA -0.156 4.453 4.640 -0.051 0.000 0.208 52 D C 0.895 177.235 176.300 0.067 0.000 0.966 52 D CA 0.988 55.032 54.000 0.074 0.000 0.864 52 D CB 0.058 40.881 40.800 0.038 0.000 0.933 52 D HN 0.286 nan 8.370 nan 0.000 0.499 53 Q N 0.312 120.156 119.800 0.073 0.000 2.204 53 Q HA 0.323 4.632 4.340 -0.051 0.000 0.209 53 Q C 0.198 176.247 176.000 0.081 0.000 0.861 53 Q CA -0.235 55.606 55.803 0.064 0.000 0.971 53 Q CB 0.973 29.741 28.738 0.050 0.000 1.095 53 Q HN 0.297 nan 8.270 nan 0.000 0.486 54 A N 1.220 124.095 122.820 0.091 0.000 2.546 54 A HA 0.166 4.455 4.320 -0.051 0.000 0.243 54 A C 0.086 177.804 177.584 0.223 0.000 1.063 54 A CA 0.620 52.736 52.037 0.130 0.000 0.757 54 A CB 0.218 19.247 19.000 0.049 0.000 0.991 54 A HN 0.070 nan 8.150 nan 0.000 0.503 55 T N 2.728 117.469 114.554 0.311 0.000 2.912 55 T HA 0.444 4.763 4.350 -0.051 0.000 0.326 55 T C 0.229 175.037 174.700 0.179 0.000 1.080 55 T CA -0.080 62.143 62.100 0.205 0.000 1.000 55 T CB 0.536 69.477 68.868 0.122 0.000 1.008 55 T HN 0.920 nan 8.240 nan 0.000 0.473 56 S N 3.260 118.949 115.700 -0.019 0.000 2.584 56 S HA 0.548 4.987 4.470 -0.051 0.000 0.273 56 S C 0.789 175.255 174.600 -0.223 0.000 1.311 56 S CA -0.814 57.094 58.200 -0.487 0.000 1.034 56 S CB 0.942 63.871 63.200 -0.453 0.000 0.939 56 S HN 0.597 nan 8.310 nan 0.000 0.513 57 L N 0.381 121.463 121.223 -0.236 0.000 2.694 57 L HA 0.497 4.806 4.340 -0.051 0.000 0.228 57 L C 1.042 177.885 176.870 -0.045 0.000 1.048 57 L CA -0.046 54.736 54.840 -0.097 0.000 0.887 57 L CB 0.252 42.270 42.059 -0.068 0.000 1.265 57 L HN 0.730 nan 8.230 nan 0.000 0.492 58 R N -0.038 120.425 120.500 -0.062 0.000 2.692 58 R HA 0.527 4.837 4.340 -0.051 0.000 0.269 58 R C -2.076 174.173 176.300 -0.085 0.000 1.030 58 R CA -0.582 55.505 56.100 -0.021 0.000 0.882 58 R CB 2.646 32.914 30.300 -0.053 0.000 1.250 58 R HN -0.022 nan 8.270 nan 0.000 0.465 59 I N 3.559 124.052 120.570 -0.129 0.000 2.474 59 I HA 0.533 4.673 4.170 -0.051 0.000 0.294 59 I C -1.719 174.302 176.117 -0.161 0.000 1.005 59 I CA -1.090 60.049 61.300 -0.269 0.000 1.113 59 I CB 1.712 39.355 38.000 -0.595 0.000 1.289 59 I HN 0.609 nan 8.210 nan 0.000 0.436 60 L N 7.539 128.700 121.223 -0.104 0.000 2.422 60 L HA 0.533 4.842 4.340 -0.051 0.000 0.264 60 L C -1.375 175.492 176.870 -0.005 0.000 0.984 60 L CA -0.350 54.455 54.840 -0.058 0.000 0.819 60 L CB 1.833 43.861 42.059 -0.050 0.000 1.330 60 L HN 0.609 nan 8.230 nan 0.000 0.410 61 N N 2.638 121.330 118.700 -0.013 0.000 2.437 61 N HA 0.157 4.866 4.740 -0.051 0.000 0.243 61 N C -0.140 175.362 175.510 -0.013 0.000 1.041 61 N CA -0.175 52.885 53.050 0.017 0.000 0.940 61 N CB 0.564 39.047 38.487 -0.007 0.000 1.133 61 N HN 0.793 nan 8.380 nan 0.000 0.506 62 N N 3.070 121.766 118.700 -0.007 0.000 2.322 62 N HA 0.139 4.849 4.740 -0.051 0.000 0.194 62 N C 1.079 176.443 175.510 -0.244 0.000 1.126 62 N CA 0.411 53.431 53.050 -0.049 0.000 0.845 62 N CB 0.073 38.583 38.487 0.039 0.000 0.976 62 N HN 0.618 nan 8.380 nan 0.000 0.475 63 G N -0.196 108.458 108.800 -0.244 0.000 2.241 63 G HA2 -0.321 3.608 3.960 -0.051 0.000 0.244 63 G HA3 -0.321 3.608 3.960 -0.051 0.000 0.244 63 G C 0.569 175.176 174.900 -0.487 0.000 0.998 63 G CA 0.531 45.376 45.100 -0.426 0.000 0.621 63 G HN 0.629 nan 8.290 nan 0.000 0.519 64 H N -0.081 119.097 119.070 0.180 0.000 3.457 64 H HA 0.719 5.288 4.556 0.022 0.000 0.255 64 H C 0.983 176.449 175.328 0.230 0.000 1.082 64 H CA 0.884 57.129 56.048 0.328 0.000 1.189 64 H CB 0.913 30.863 29.762 0.313 0.000 1.511 64 H HN 1.113 nan 8.280 nan 0.000 0.527 65 A N 0.590 123.524 122.820 0.190 0.000 2.438 65 A HA 0.489 4.779 4.320 -0.051 0.000 0.301 65 A C -1.843 175.856 177.584 0.191 0.000 1.101 65 A CA -0.906 51.219 52.037 0.147 0.000 0.621 65 A CB 0.302 19.301 19.000 -0.001 0.000 1.350 65 A HN 0.191 nan 8.150 nan 0.000 0.496 66 F N 0.357 120.390 119.950 0.138 0.000 2.458 66 F HA 0.750 5.234 4.527 -0.072 0.000 0.336 66 F C -0.415 175.378 175.800 -0.012 0.000 1.114 66 F CA -0.836 57.160 58.000 -0.006 0.000 0.987 66 F CB 1.071 40.002 39.000 -0.116 0.000 1.130 66 F HN 0.489 nan 8.300 nan 0.000 0.458 67 N N 2.343 121.071 118.700 0.047 0.000 2.399 67 N HA 0.554 5.263 4.740 -0.051 0.000 0.295 67 N C -1.533 173.864 175.510 -0.188 0.000 1.048 67 N CA -1.006 52.000 53.050 -0.074 0.000 0.886 67 N CB 2.562 41.014 38.487 -0.058 0.000 1.185 67 N HN 0.432 nan 8.380 nan 0.000 0.487 68 V N 2.207 121.850 119.914 -0.452 0.000 2.383 68 V HA 0.197 4.286 4.120 -0.051 0.000 0.275 68 V C 0.015 175.860 176.094 -0.415 0.000 1.036 68 V CA -0.352 61.597 62.300 -0.584 0.000 0.889 68 V CB 1.044 32.209 31.823 -1.096 0.000 0.985 68 V HN 0.663 nan 8.190 nan 0.000 0.459 69 E N 3.607 123.611 120.200 -0.326 0.000 2.222 69 E HA 0.633 4.952 4.350 -0.051 0.000 0.272 69 E C -1.410 174.964 176.600 -0.378 0.000 0.982 69 E CA -0.414 55.871 56.400 -0.192 0.000 0.842 69 E CB 2.053 31.679 29.700 -0.123 0.000 1.144 69 E HN 0.492 nan 8.360 nan 0.000 0.397 70 F N 0.356 120.295 119.950 -0.019 0.000 2.598 70 F HA 0.186 4.683 4.527 -0.050 0.000 0.327 70 F C 0.134 175.951 175.800 0.029 0.000 1.057 70 F CA -1.002 57.006 58.000 0.014 0.000 0.957 70 F CB 1.381 40.382 39.000 0.001 0.000 1.278 70 F HN 0.296 nan 8.300 nan 0.000 0.484 71 D N 1.308 121.838 120.400 0.217 0.000 2.343 71 D HA 0.100 4.709 4.640 -0.051 0.000 0.255 71 D C -0.094 176.318 176.300 0.186 0.000 1.187 71 D CA -0.057 54.037 54.000 0.156 0.000 0.875 71 D CB 0.600 41.469 40.800 0.115 0.000 1.136 71 D HN 0.549 nan 8.370 nan 0.000 0.469 72 D N 0.993 121.515 120.400 0.203 0.000 2.538 72 D HA -0.048 4.561 4.640 -0.051 0.000 0.231 72 D C 0.776 177.237 176.300 0.269 0.000 1.229 72 D CA -0.173 53.977 54.000 0.250 0.000 0.828 72 D CB -0.390 40.663 40.800 0.422 0.000 1.035 72 D HN 0.209 nan 8.370 nan 0.000 0.495 73 S N -0.978 114.833 115.700 0.185 0.000 2.522 73 S HA 0.021 4.460 4.470 -0.051 0.000 0.227 73 S C 0.753 175.429 174.600 0.126 0.000 0.986 73 S CA 0.176 58.471 58.200 0.159 0.000 0.929 73 S CB -0.041 63.224 63.200 0.109 0.000 0.769 73 S HN 0.312 nan 8.310 nan 0.000 0.529 74 Q N -0.252 119.607 119.800 0.098 0.000 2.590 74 Q HA 0.319 4.628 4.340 -0.051 0.000 0.295 74 Q C -1.880 174.131 176.000 0.019 0.000 0.973 74 Q CA -0.925 54.910 55.803 0.054 0.000 0.768 74 Q CB 1.040 29.806 28.738 0.047 0.000 1.479 74 Q HN 0.012 nan 8.270 nan 0.000 0.419 75 D N 1.513 121.908 120.400 -0.007 0.000 2.662 75 D HA 0.066 4.675 4.640 -0.051 0.000 0.228 75 D C 0.231 176.531 176.300 0.000 0.000 1.093 75 D CA 0.562 54.544 54.000 -0.030 0.000 1.075 75 D CB 0.319 41.093 40.800 -0.043 0.000 1.122 75 D HN 0.282 nan 8.370 nan 0.000 0.475 76 K N 0.207 120.618 120.400 0.018 0.000 2.078 76 K HA 0.198 4.487 4.320 -0.051 0.000 0.203 76 K C 0.672 177.302 176.600 0.049 0.000 1.043 76 K CA 0.439 56.750 56.287 0.040 0.000 0.960 76 K CB 0.516 33.053 32.500 0.062 0.000 0.761 76 K HN 0.132 nan 8.250 nan 0.000 0.448 77 A N 1.733 124.573 122.820 0.034 0.000 2.323 77 A HA 0.486 4.776 4.320 -0.051 0.000 0.305 77 A C -0.625 177.046 177.584 0.145 0.000 1.275 77 A CA -0.673 51.414 52.037 0.082 0.000 0.804 77 A CB 0.676 19.565 19.000 -0.183 0.000 1.152 77 A HN 0.055 nan 8.150 nan 0.000 0.487 78 V N 0.769 120.801 119.914 0.197 0.000 3.001 78 V HA 0.919 5.008 4.120 -0.051 0.000 0.314 78 V C -0.985 175.148 176.094 0.066 0.000 1.099 78 V CA -1.011 61.363 62.300 0.124 0.000 0.989 78 V CB 1.694 33.524 31.823 0.012 0.000 1.040 78 V HN 0.983 nan 8.190 nan 0.000 0.434 79 L N 3.134 124.333 121.223 -0.041 0.000 2.365 79 L HA 0.919 5.228 4.340 -0.051 0.000 0.273 79 L C -0.361 176.416 176.870 -0.154 0.000 1.000 79 L CA 0.011 54.706 54.840 -0.242 0.000 0.819 79 L CB 1.597 43.277 42.059 -0.632 0.000 1.284 79 L HN 1.121 nan 8.230 nan 0.000 0.418 80 K N 2.799 123.097 120.400 -0.170 0.000 2.556 80 K HA 0.892 5.181 4.320 -0.051 0.000 0.289 80 K C -0.166 176.354 176.600 -0.133 0.000 1.040 80 K CA -0.603 55.623 56.287 -0.103 0.000 0.894 80 K CB 0.770 33.244 32.500 -0.043 0.000 1.547 80 K HN 1.070 nan 8.250 nan 0.000 0.417 81 G N -0.465 108.282 108.800 -0.089 0.000 2.593 81 G HA2 0.171 4.101 3.960 -0.051 0.000 0.237 81 G HA3 0.171 4.101 3.960 -0.051 0.000 0.237 81 G C 0.593 175.429 174.900 -0.107 0.000 1.312 81 G CA 0.501 45.555 45.100 -0.077 0.000 0.896 81 G HN 1.877 nan 8.290 nan 0.000 0.574 82 G N -0.849 107.915 108.800 -0.060 0.000 2.582 82 G HA2 -0.011 3.919 3.960 -0.051 0.000 0.288 82 G HA3 -0.011 3.919 3.960 -0.051 0.000 0.288 82 G C -0.506 174.386 174.900 -0.014 0.000 1.247 82 G CA 1.521 46.592 45.100 -0.049 0.000 0.972 82 G HN 1.572 nan 8.290 nan 0.000 0.557 83 P HA 0.265 nan 4.420 nan 0.000 0.257 83 P C 0.587 177.850 177.300 -0.062 0.000 1.281 83 P CA 0.204 63.291 63.100 -0.022 0.000 0.826 83 P CB -0.041 31.658 31.700 -0.002 0.000 1.237 84 L N 0.537 121.693 121.223 -0.112 0.000 2.375 84 L HA 0.353 4.662 4.340 -0.051 0.000 0.271 84 L C 0.288 177.173 176.870 0.025 0.000 1.107 84 L CA -0.450 54.341 54.840 -0.081 0.000 0.806 84 L CB 0.472 42.390 42.059 -0.235 0.000 1.146 84 L HN -0.229 nan 8.230 nan 0.000 0.447 85 D N 2.379 122.841 120.400 0.103 0.000 2.303 85 D HA 0.558 5.167 4.640 -0.051 0.000 0.236 85 D C 0.394 176.758 176.300 0.107 0.000 1.068 85 D CA 0.247 54.293 54.000 0.076 0.000 0.830 85 D CB 1.874 42.705 40.800 0.051 0.000 1.109 85 D HN 0.780 nan 8.370 nan 0.000 0.496 86 G N 1.858 110.684 108.800 0.044 0.000 2.710 86 G HA2 -0.127 3.802 3.960 -0.051 0.000 0.668 86 G HA3 -0.127 3.802 3.960 -0.051 0.000 0.668 86 G C -0.548 174.373 174.900 0.036 0.000 1.320 86 G CA -0.947 44.142 45.100 -0.018 0.000 0.860 86 G HN 0.435 nan 8.290 nan 0.000 0.538 87 T N 0.730 115.232 114.554 -0.086 0.000 2.829 87 T HA 0.610 4.929 4.350 -0.051 0.000 0.282 87 T C -0.930 173.651 174.700 -0.199 0.000 0.990 87 T CA 0.042 62.104 62.100 -0.064 0.000 1.028 87 T CB 1.222 70.019 68.868 -0.118 0.000 0.951 87 T HN 0.488 nan 8.240 nan 0.000 0.460 88 Y N 1.893 122.089 120.300 -0.173 0.000 2.328 88 Y HA 0.429 4.948 4.550 -0.053 0.000 0.336 88 Y C 0.839 176.636 175.900 -0.172 0.000 0.960 88 Y CA -1.015 56.979 58.100 -0.177 0.000 1.134 88 Y CB 1.134 39.513 38.460 -0.135 0.000 1.166 88 Y HN 0.353 nan 8.280 nan 0.000 0.464 89 R N 2.883 123.198 120.500 -0.308 0.000 2.308 89 R HA 0.359 4.669 4.340 -0.051 0.000 0.305 89 R C -0.877 175.338 176.300 -0.141 0.000 1.053 89 R CA -1.074 54.840 56.100 -0.310 0.000 0.957 89 R CB 1.156 31.091 30.300 -0.609 0.000 1.022 89 R HN 0.536 nan 8.270 nan 0.000 0.461 90 L N 4.076 125.267 121.223 -0.054 0.000 2.410 90 L HA 0.121 4.430 4.340 -0.051 0.000 0.273 90 L C 0.548 177.362 176.870 -0.094 0.000 1.152 90 L CA 0.745 55.403 54.840 -0.302 0.000 0.855 90 L CB 0.637 42.372 42.059 -0.540 0.000 1.129 90 L HN 0.809 nan 8.230 nan 0.000 0.463 91 I N 2.304 122.875 120.570 0.002 0.000 3.718 91 I HA 0.203 4.342 4.170 -0.051 0.000 0.297 91 I C -0.275 175.937 176.117 0.159 0.000 1.220 91 I CA 0.058 61.453 61.300 0.158 0.000 1.381 91 I CB 0.278 38.402 38.000 0.207 0.000 1.238 91 I HN 0.891 nan 8.210 nan 0.000 0.448 92 Q N 0.296 120.157 119.800 0.102 0.000 2.687 92 Q HA 0.407 4.716 4.340 -0.051 0.000 0.295 92 Q C -1.193 174.907 176.000 0.166 0.000 0.920 92 Q CA -0.799 55.103 55.803 0.165 0.000 0.766 92 Q CB 1.370 30.130 28.738 0.036 0.000 1.467 92 Q HN 0.169 nan 8.270 nan 0.000 0.415 93 F N -1.265 118.770 119.950 0.141 0.000 2.603 93 F HA 0.934 5.434 4.527 -0.044 0.000 0.317 93 F C -0.671 175.084 175.800 -0.075 0.000 1.066 93 F CA -0.591 57.383 58.000 -0.044 0.000 0.941 93 F CB 1.920 40.859 39.000 -0.103 0.000 1.291 93 F HN 0.885 nan 8.300 nan 0.000 0.472 94 H N -0.795 118.297 119.070 0.038 0.000 2.905 94 H HA 0.608 5.137 4.556 -0.047 0.000 0.280 94 H C -2.289 172.811 175.328 -0.381 0.000 1.445 94 H CA -1.164 54.752 56.048 -0.220 0.000 1.165 94 H CB 1.608 31.262 29.762 -0.180 0.000 1.857 94 H HN 0.667 nan 8.280 nan 0.000 0.567 95 F N -0.078 119.759 119.950 -0.188 0.000 2.603 95 F HA 0.458 4.950 4.527 -0.058 0.000 0.317 95 F C 0.079 175.886 175.800 0.012 0.000 1.066 95 F CA -0.676 57.306 58.000 -0.030 0.000 0.941 95 F CB 1.999 41.021 39.000 0.038 0.000 1.291 95 F HN 0.395 nan 8.300 nan 0.000 0.472 96 H N 0.454 119.836 119.070 0.521 0.000 2.529 96 H HA 0.382 4.910 4.556 -0.046 0.000 0.348 96 H C -1.355 174.318 175.328 0.575 0.000 1.079 96 H CA -0.849 55.421 56.048 0.371 0.000 1.198 96 H CB 2.001 31.941 29.762 0.296 0.000 1.521 96 H HN 0.826 nan 8.280 nan 0.000 0.514 97 W N 1.527 123.070 121.300 0.405 0.000 3.018 97 W HA 0.683 5.301 4.660 -0.071 0.000 0.352 97 W C -0.856 175.889 176.519 0.376 0.000 1.230 97 W CA -1.330 56.230 57.345 0.359 0.000 1.162 97 W CB 0.547 30.250 29.460 0.405 0.000 1.483 97 W HN 0.685 nan 8.180 nan 0.000 0.584 98 G N -0.312 108.801 108.800 0.521 0.000 2.667 98 G HA2 0.434 4.363 3.960 -0.051 0.000 0.310 98 G HA3 0.434 4.363 3.960 -0.051 0.000 0.310 98 G C 0.137 175.271 174.900 0.389 0.000 1.259 98 G CA -0.447 44.902 45.100 0.415 0.000 1.019 98 G HN 0.916 nan 8.290 nan 0.000 0.496 99 S N -1.421 114.463 115.700 0.307 0.000 2.528 99 S HA 0.296 4.736 4.470 -0.051 0.000 0.219 99 S C 0.653 175.363 174.600 0.185 0.000 0.985 99 S CA 0.089 58.431 58.200 0.236 0.000 0.914 99 S CB -0.278 63.038 63.200 0.193 0.000 0.776 99 S HN 0.306 nan 8.310 nan 0.000 0.526 100 L N 0.448 121.774 121.223 0.172 0.000 2.359 100 L HA 0.500 4.809 4.340 -0.051 0.000 0.256 100 L C -0.027 176.901 176.870 0.096 0.000 1.026 100 L CA -0.899 54.009 54.840 0.113 0.000 0.828 100 L CB 1.429 43.544 42.059 0.093 0.000 1.406 100 L HN -0.202 nan 8.230 nan 0.000 0.413 101 D N 0.908 121.344 120.400 0.060 0.000 2.264 101 D HA -0.066 4.544 4.640 -0.051 0.000 0.208 101 D C 1.686 177.997 176.300 0.018 0.000 0.966 101 D CA 1.178 55.203 54.000 0.042 0.000 0.864 101 D CB 0.098 40.911 40.800 0.022 0.000 0.933 101 D HN 0.781 nan 8.370 nan 0.000 0.499 102 G N -0.106 108.697 108.800 0.006 0.000 3.026 102 G HA2 -0.003 3.926 3.960 -0.051 0.000 0.208 102 G HA3 -0.003 3.926 3.960 -0.051 0.000 0.208 102 G C 0.441 175.295 174.900 -0.077 0.000 1.169 102 G CA -0.019 45.057 45.100 -0.039 0.000 0.788 102 G HN 0.346 nan 8.290 nan 0.000 0.533 103 Q N -3.341 116.423 119.800 -0.061 0.000 2.630 103 Q HA 0.582 4.891 4.340 -0.051 0.000 0.295 103 Q C 0.087 175.968 176.000 -0.199 0.000 0.944 103 Q CA -0.426 55.252 55.803 -0.210 0.000 0.766 103 Q CB 1.329 29.967 28.738 -0.166 0.000 1.471 103 Q HN 0.421 nan 8.270 nan 0.000 0.416 104 G N 0.529 108.982 108.800 -0.578 0.000 3.211 104 G HA2 -0.156 3.773 3.960 -0.051 0.000 0.202 104 G HA3 -0.156 3.773 3.960 -0.051 0.000 0.202 104 G C 0.024 174.808 174.900 -0.192 0.000 1.035 104 G CA 0.101 45.033 45.100 -0.280 0.000 0.846 104 G HN 1.143 nan 8.290 nan 0.000 0.464 105 S N 0.529 116.164 115.700 -0.108 0.000 2.593 105 S HA 0.601 5.040 4.470 -0.051 0.000 0.269 105 S C 0.817 175.424 174.600 0.011 0.000 1.334 105 S CA 0.577 58.869 58.200 0.153 0.000 1.015 105 S CB 2.139 65.592 63.200 0.421 0.000 0.912 105 S HN 0.386 nan 8.310 nan 0.000 0.541 106 E N 0.555 120.850 120.200 0.158 0.000 2.065 106 E HA 0.038 4.358 4.350 -0.051 0.000 0.191 106 E C -0.112 176.451 176.600 -0.062 0.000 0.960 106 E CA 0.457 56.886 56.400 0.049 0.000 0.824 106 E CB -0.166 29.507 29.700 -0.044 0.000 0.793 106 E HN 0.760 nan 8.360 nan 0.000 0.459 107 H N 0.551 119.728 119.070 0.178 0.000 2.615 107 H HA 0.141 4.666 4.556 -0.052 0.000 0.363 107 H C 0.111 175.603 175.328 0.272 0.000 1.148 107 H CA 0.477 56.637 56.048 0.187 0.000 1.401 107 H CB 0.942 30.852 29.762 0.246 0.000 1.461 107 H HN 0.039 nan 8.280 nan 0.000 0.588 108 T N -1.248 113.419 114.554 0.188 0.000 2.906 108 T HA 0.621 4.941 4.350 -0.051 0.000 0.295 108 T C -0.932 173.725 174.700 -0.072 0.000 1.075 108 T CA -1.008 61.092 62.100 -0.001 0.000 1.005 108 T CB 1.209 70.028 68.868 -0.081 0.000 1.136 108 T HN 0.279 nan 8.240 nan 0.000 0.498 109 V N 2.397 122.212 119.914 -0.165 0.000 2.376 109 V HA 0.370 4.459 4.120 -0.051 0.000 0.287 109 V C -0.491 175.514 176.094 -0.148 0.000 1.015 109 V CA -0.597 61.590 62.300 -0.188 0.000 0.834 109 V CB 0.854 32.598 31.823 -0.132 0.000 1.001 109 V HN 1.120 nan 8.190 nan 0.000 0.428 110 D N 4.496 124.813 120.400 -0.138 0.000 2.751 110 D HA -0.182 4.427 4.640 -0.051 0.000 0.233 110 D C 1.043 177.294 176.300 -0.082 0.000 1.149 110 D CA 1.026 54.979 54.000 -0.078 0.000 0.682 110 D CB -0.474 40.305 40.800 -0.035 0.000 1.068 110 D HN 0.850 nan 8.370 nan 0.000 0.429 111 K N -2.776 117.563 120.400 -0.101 0.000 3.547 111 K HA -0.254 4.035 4.320 -0.051 0.000 0.309 111 K C 0.559 177.074 176.600 -0.142 0.000 1.324 111 K CA 1.200 57.425 56.287 -0.103 0.000 0.988 111 K CB -1.197 31.258 32.500 -0.074 0.000 1.261 111 K HN 0.537 nan 8.250 nan 0.000 0.444 112 K N 2.338 122.624 120.400 -0.190 0.000 2.276 112 K HA 0.174 4.463 4.320 -0.051 0.000 0.283 112 K C -0.385 175.994 176.600 -0.368 0.000 1.044 112 K CA -0.008 56.104 56.287 -0.291 0.000 0.944 112 K CB 0.605 32.884 32.500 -0.367 0.000 1.012 112 K HN -0.013 nan 8.250 nan 0.000 0.472 113 K N 3.008 123.189 120.400 -0.365 0.000 2.138 113 K HA 0.239 4.528 4.320 -0.051 0.000 0.263 113 K C -0.926 175.428 176.600 -0.409 0.000 0.965 113 K CA -0.684 55.411 56.287 -0.320 0.000 0.868 113 K CB 1.023 33.351 32.500 -0.286 0.000 1.083 113 K HN 0.370 nan 8.250 nan 0.000 0.443 114 Y N -0.251 119.955 120.300 -0.157 0.000 2.545 114 Y HA 0.252 4.771 4.550 -0.052 0.000 0.324 114 Y C 1.252 177.153 175.900 0.002 0.000 1.220 114 Y CA -0.253 57.813 58.100 -0.057 0.000 1.290 114 Y CB 1.286 39.764 38.460 0.031 0.000 1.355 114 Y HN 0.749 nan 8.280 nan 0.000 0.516 115 A N 0.630 123.592 122.820 0.237 0.000 2.119 115 A HA 0.475 4.764 4.320 -0.051 0.000 0.216 115 A C 0.617 178.348 177.584 0.246 0.000 1.152 115 A CA 1.326 53.463 52.037 0.166 0.000 0.708 115 A CB -0.477 18.595 19.000 0.119 0.000 0.805 115 A HN 0.731 nan 8.150 nan 0.000 0.460 116 A N -1.451 121.567 122.820 0.331 0.000 2.566 116 A HA 0.650 4.940 4.320 -0.051 0.000 0.290 116 A C -1.104 176.748 177.584 0.447 0.000 1.071 116 A CA -0.326 51.973 52.037 0.436 0.000 0.658 116 A CB 0.672 19.965 19.000 0.488 0.000 1.285 116 A HN 0.188 nan 8.150 nan 0.000 0.427 117 E N 0.222 120.692 120.200 0.450 0.000 2.278 117 E HA 0.494 4.814 4.350 -0.051 0.000 0.272 117 E C -1.886 174.777 176.600 0.105 0.000 0.890 117 E CA -0.661 55.901 56.400 0.269 0.000 0.770 117 E CB 1.656 31.502 29.700 0.243 0.000 1.212 117 E HN 0.811 nan 8.360 nan 0.000 0.415 118 L N 4.744 125.963 121.223 -0.006 0.000 2.292 118 L HA 0.408 4.717 4.340 -0.051 0.000 0.284 118 L C -1.447 175.302 176.870 -0.202 0.000 1.065 118 L CA 0.037 54.667 54.840 -0.349 0.000 0.806 118 L CB 0.801 42.648 42.059 -0.353 0.000 1.175 118 L HN 0.609 nan 8.230 nan 0.000 0.431 119 H N 5.389 124.260 119.070 -0.332 0.000 2.587 119 H HA 0.464 4.989 4.556 -0.052 0.000 0.325 119 H C -1.017 174.174 175.328 -0.227 0.000 1.012 119 H CA -0.891 55.031 56.048 -0.211 0.000 1.213 119 H CB 1.415 31.092 29.762 -0.143 0.000 1.431 119 H HN 0.511 nan 8.280 nan 0.000 0.492 120 L N 4.586 125.836 121.223 0.045 0.000 2.259 120 L HA 0.236 4.545 4.340 -0.051 0.000 0.288 120 L C -0.417 176.423 176.870 -0.049 0.000 1.051 120 L CA -0.592 54.257 54.840 0.016 0.000 0.824 120 L CB 0.937 43.049 42.059 0.089 0.000 1.206 120 L HN 0.373 nan 8.230 nan 0.000 0.429 121 V N 2.939 122.795 119.914 -0.096 0.000 2.432 121 V HA 0.354 4.444 4.120 -0.051 0.000 0.275 121 V C -0.433 175.571 176.094 -0.150 0.000 1.043 121 V CA -0.611 61.683 62.300 -0.011 0.000 0.925 121 V CB 0.856 32.772 31.823 0.156 0.000 0.985 121 V HN 0.635 nan 8.190 nan 0.000 0.466 122 H N 3.352 122.520 119.070 0.163 0.000 2.690 122 H HA 0.639 5.166 4.556 -0.049 0.000 0.368 122 H C -0.760 174.799 175.328 0.385 0.000 1.150 122 H CA -0.723 55.446 56.048 0.201 0.000 1.174 122 H CB 1.511 31.348 29.762 0.125 0.000 1.684 122 H HN 0.776 nan 8.280 nan 0.000 0.538 123 W N 0.979 122.507 121.300 0.380 0.000 2.689 123 W HA 0.425 5.054 4.660 -0.052 0.000 0.340 123 W C -0.587 175.950 176.519 0.030 0.000 1.060 123 W CA -0.949 56.562 57.345 0.276 0.000 1.218 123 W CB 0.878 30.514 29.460 0.293 0.000 1.410 123 W HN 0.464 nan 8.180 nan 0.000 0.528 124 N N 3.143 121.835 118.700 -0.013 0.000 2.427 124 N HA -0.011 4.698 4.740 -0.051 0.000 0.269 124 N C 0.684 176.096 175.510 -0.163 0.000 1.235 124 N CA 0.539 53.249 53.050 -0.568 0.000 0.934 124 N CB 0.695 38.870 38.487 -0.521 0.000 1.121 124 N HN 0.535 nan 8.380 nan 0.000 0.480 128 Y N 2.062 122.414 120.300 0.087 0.000 2.529 128 Y HA 0.307 4.827 4.550 -0.051 0.000 0.290 128 Y C 1.897 177.857 175.900 0.100 0.000 1.177 128 Y CA 0.905 59.052 58.100 0.078 0.000 1.305 128 Y CB 0.527 39.012 38.460 0.042 0.000 1.047 128 Y HN 0.513 nan 8.280 nan 0.000 0.522 129 G N 0.492 109.478 108.800 0.310 0.000 2.377 129 G HA2 -0.355 3.574 3.960 -0.051 0.000 0.250 129 G HA3 -0.355 3.574 3.960 -0.051 0.000 0.250 129 G C -0.089 174.864 174.900 0.088 0.000 1.039 129 G CA 0.817 46.066 45.100 0.248 0.000 0.625 129 G HN 0.553 nan 8.290 nan 0.000 0.526 130 D N -2.556 117.699 120.400 -0.242 0.000 2.639 130 D HA 0.514 5.123 4.640 -0.051 0.000 0.271 130 D C 0.471 176.203 176.300 -0.948 0.000 1.254 130 D CA -0.259 53.255 54.000 -0.810 0.000 0.810 130 D CB -0.190 40.406 40.800 -0.340 0.000 1.351 130 D HN 0.239 nan 8.370 nan 0.000 0.427 131 F N 1.132 120.302 119.950 -1.299 0.000 2.095 131 F HA 0.070 4.567 4.527 -0.049 0.000 0.298 131 F C 2.209 177.790 175.800 -0.365 0.000 1.104 131 F CA 2.560 60.053 58.000 -0.845 0.000 1.232 131 F CB -0.531 38.058 39.000 -0.684 0.000 0.987 131 F HN 0.540 nan 8.300 nan 0.000 0.475 132 G N 0.423 109.073 108.800 -0.249 0.000 2.469 132 G HA2 -0.265 3.664 3.960 -0.051 0.000 0.220 132 G HA3 -0.265 3.664 3.960 -0.051 0.000 0.220 132 G C 1.775 176.523 174.900 -0.253 0.000 1.136 132 G CA 0.918 45.893 45.100 -0.209 0.000 0.759 132 G HN 0.207 nan 8.290 nan 0.000 0.562 133 K N 0.759 121.024 120.400 -0.224 0.000 2.076 133 K HA 0.209 4.499 4.320 -0.051 0.000 0.204 133 K C 2.911 179.346 176.600 -0.276 0.000 1.051 133 K CA 0.994 57.172 56.287 -0.182 0.000 0.949 133 K CB -0.889 31.572 32.500 -0.066 0.000 0.726 133 K HN 0.236 nan 8.250 nan 0.000 0.443 134 A N 1.693 124.369 122.820 -0.240 0.000 1.917 134 A HA -0.161 4.129 4.320 -0.051 0.000 0.219 134 A C 2.299 179.672 177.584 -0.352 0.000 1.182 134 A CA 2.250 54.158 52.037 -0.215 0.000 0.633 134 A CB -0.991 18.043 19.000 0.057 0.000 0.819 134 A HN 0.169 nan 8.150 nan 0.000 0.448 135 V N -3.033 116.599 119.914 -0.469 0.000 2.867 135 V HA -0.161 3.929 4.120 -0.051 0.000 0.260 135 V C 1.595 177.523 176.094 -0.276 0.000 1.099 135 V CA 1.973 64.036 62.300 -0.396 0.000 1.122 135 V CB -0.773 30.762 31.823 -0.479 0.000 0.708 135 V HN 0.506 nan 8.190 nan 0.000 0.490 136 Q N 0.282 119.911 119.800 -0.284 0.000 2.365 136 Q HA 0.237 4.546 4.340 -0.051 0.000 0.203 136 Q C 0.118 175.967 176.000 -0.252 0.000 0.929 136 Q CA 0.385 56.052 55.803 -0.226 0.000 0.948 136 Q CB 0.289 28.908 28.738 -0.198 0.000 1.043 136 Q HN 0.735 nan 8.270 nan 0.000 0.505 137 Q N -0.090 119.515 119.800 -0.326 0.000 2.377 137 Q HA 0.275 4.584 4.340 -0.051 0.000 0.271 137 Q C -1.837 174.071 176.000 -0.154 0.000 1.077 137 Q CA -1.993 53.615 55.803 -0.324 0.000 0.820 137 Q CB 1.643 29.927 28.738 -0.756 0.000 1.347 137 Q HN -0.107 nan 8.270 nan 0.000 0.444 138 P HA -0.135 nan 4.420 nan 0.000 0.220 138 P C 0.144 177.466 177.300 0.036 0.000 1.148 138 P CA 1.366 64.463 63.100 -0.005 0.000 0.803 138 P CB 0.362 32.071 31.700 0.015 0.000 0.782 139 D N -1.486 118.967 120.400 0.087 0.000 2.670 139 D HA 0.161 4.771 4.640 -0.051 0.000 0.255 139 D C 1.487 177.964 176.300 0.294 0.000 1.286 139 D CA -0.512 53.601 54.000 0.188 0.000 0.830 139 D CB -0.846 40.084 40.800 0.216 0.000 1.065 139 D HN 0.030 nan 8.370 nan 0.000 0.486 140 G N 0.127 109.016 108.800 0.148 0.000 2.453 140 G HA2 0.166 4.096 3.960 -0.051 0.000 0.215 140 G HA3 0.166 4.096 3.960 -0.051 0.000 0.215 140 G C 0.624 175.695 174.900 0.286 0.000 1.147 140 G CA 0.219 45.420 45.100 0.169 0.000 0.802 140 G HN 0.273 nan 8.290 nan 0.000 0.535 141 L N -0.313 121.054 121.223 0.240 0.000 2.323 141 L HA 0.758 5.067 4.340 -0.051 0.000 0.265 141 L C -0.668 176.274 176.870 0.121 0.000 1.012 141 L CA -1.192 53.813 54.840 0.274 0.000 0.820 141 L CB 2.418 44.525 42.059 0.081 0.000 1.334 141 L HN 0.026 nan 8.230 nan 0.000 0.427 142 A N 1.614 124.457 122.820 0.038 0.000 2.353 142 A HA 0.736 5.026 4.320 -0.051 0.000 0.299 142 A C -1.115 176.345 177.584 -0.208 0.000 1.089 142 A CA -0.432 51.410 52.037 -0.325 0.000 0.736 142 A CB 1.493 20.049 19.000 -0.740 0.000 1.195 142 A HN 0.328 nan 8.150 nan 0.000 0.447 143 V N 3.201 122.837 119.914 -0.463 0.000 2.448 143 V HA 0.410 4.499 4.120 -0.051 0.000 0.295 143 V C -0.504 175.418 176.094 -0.286 0.000 1.025 143 V CA -0.591 61.443 62.300 -0.444 0.000 0.859 143 V CB 1.462 32.649 31.823 -1.061 0.000 0.988 143 V HN 0.817 nan 8.190 nan 0.000 0.431 144 L N 4.806 126.001 121.223 -0.047 0.000 2.265 144 L HA 0.776 5.085 4.340 -0.051 0.000 0.288 144 L C 0.584 177.520 176.870 0.110 0.000 1.058 144 L CA 0.411 55.257 54.840 0.009 0.000 0.809 144 L CB 0.795 42.888 42.059 0.058 0.000 1.179 144 L HN 0.739 nan 8.230 nan 0.000 0.429 145 G N 6.381 115.284 108.800 0.171 0.000 2.368 145 G HA2 0.622 4.551 3.960 -0.051 0.000 0.320 145 G HA3 0.622 4.551 3.960 -0.051 0.000 0.320 145 G C -0.889 173.985 174.900 -0.044 0.000 1.158 145 G CA -0.428 44.814 45.100 0.237 0.000 0.912 145 G HN 0.590 nan 8.290 nan 0.000 0.456 146 I N 1.625 122.146 120.570 -0.082 0.000 2.465 146 I HA 0.359 4.498 4.170 -0.051 0.000 0.291 146 I C -0.748 175.263 176.117 -0.177 0.000 1.014 146 I CA -0.699 60.519 61.300 -0.137 0.000 1.093 146 I CB 2.022 40.006 38.000 -0.027 0.000 1.267 146 I HN 0.243 nan 8.210 nan 0.000 0.431 147 F N 5.739 125.670 119.950 -0.033 0.000 2.375 147 F HA 0.428 4.924 4.527 -0.052 0.000 0.333 147 F C -0.077 175.663 175.800 -0.098 0.000 1.104 147 F CA -0.468 57.431 58.000 -0.168 0.000 1.149 147 F CB 0.774 39.310 39.000 -0.773 0.000 1.190 147 F HN 0.141 nan 8.300 nan 0.000 0.533 148 L N 3.130 124.500 121.223 0.245 0.000 2.313 148 L HA 0.437 4.747 4.340 -0.051 0.000 0.283 148 L C -0.375 176.646 176.870 0.251 0.000 1.013 148 L CA -0.631 54.338 54.840 0.215 0.000 0.816 148 L CB 1.570 43.775 42.059 0.243 0.000 1.236 148 L HN 0.592 nan 8.230 nan 0.000 0.419 149 K N 1.984 122.511 120.400 0.211 0.000 2.281 149 K HA 0.800 5.089 4.320 -0.051 0.000 0.242 149 K C -1.121 175.547 176.600 0.113 0.000 0.971 149 K CA -0.941 55.484 56.287 0.231 0.000 0.834 149 K CB 1.906 34.567 32.500 0.269 0.000 1.181 149 K HN 0.143 nan 8.250 nan 0.000 0.435 150 V N 1.736 121.695 119.914 0.076 0.000 2.461 150 V HA 0.492 4.581 4.120 -0.051 0.000 0.275 150 V C 0.485 176.594 176.094 0.026 0.000 1.047 150 V CA 0.699 63.015 62.300 0.026 0.000 0.955 150 V CB 0.417 32.245 31.823 0.009 0.000 0.988 150 V HN 1.093 nan 8.190 nan 0.000 0.471 151 G N 3.588 112.397 108.800 0.015 0.000 3.218 151 G HA2 0.208 4.137 3.960 -0.051 0.000 0.143 151 G HA3 0.208 4.137 3.960 -0.051 0.000 0.143 151 G C -0.240 174.663 174.900 0.006 0.000 1.220 151 G CA -0.134 44.975 45.100 0.016 0.000 1.382 151 G HN 0.535 nan 8.290 nan 0.000 0.682 152 S N 0.889 116.595 115.700 0.011 0.000 2.576 152 S HA 0.581 5.020 4.470 -0.051 0.000 0.276 152 S C 0.692 175.296 174.600 0.005 0.000 1.339 152 S CA 0.203 58.407 58.200 0.008 0.000 1.039 152 S CB 1.234 64.442 63.200 0.014 0.000 0.902 152 S HN 1.134 nan 8.310 nan 0.000 0.516 153 A N 1.920 124.740 122.820 0.001 0.000 2.425 153 A HA 0.416 4.705 4.320 -0.051 0.000 0.242 153 A C 0.177 177.772 177.584 0.017 0.000 1.077 153 A CA -0.162 51.875 52.037 -0.001 0.000 0.781 153 A CB 0.062 19.061 19.000 -0.001 0.000 1.020 153 A HN 0.608 nan 8.150 nan 0.000 0.494 154 K N 2.592 123.008 120.400 0.027 0.000 2.334 154 K HA 0.466 4.755 4.320 -0.051 0.000 0.265 154 K C -2.314 174.328 176.600 0.071 0.000 1.039 154 K CA -2.075 54.245 56.287 0.054 0.000 0.920 154 K CB 1.190 33.736 32.500 0.077 0.000 1.160 154 K HN 0.282 nan 8.250 nan 0.000 0.451 155 P HA -0.157 nan 4.420 nan 0.000 0.216 155 P C 0.917 178.282 177.300 0.108 0.000 1.154 155 P CA 1.346 64.488 63.100 0.069 0.000 0.865 155 P CB 0.256 31.985 31.700 0.048 0.000 0.789 156 G N -0.853 108.019 108.800 0.119 0.000 2.509 156 G HA2 -0.192 3.738 3.960 -0.051 0.000 0.218 156 G HA3 -0.192 3.738 3.960 -0.051 0.000 0.218 156 G C 1.319 176.420 174.900 0.336 0.000 1.124 156 G CA 0.208 45.406 45.100 0.163 0.000 0.776 156 G HN 0.236 nan 8.290 nan 0.000 0.547 157 L N -0.216 121.180 121.223 0.289 0.000 2.375 157 L HA 0.275 4.584 4.340 -0.051 0.000 0.215 157 L C 2.547 179.583 176.870 0.278 0.000 1.108 157 L CA 1.137 56.181 54.840 0.340 0.000 0.830 157 L CB -0.150 42.051 42.059 0.236 0.000 0.959 157 L HN 0.183 nan 8.230 nan 0.000 0.457 158 Q N 0.334 120.258 119.800 0.208 0.000 2.112 158 Q HA -0.270 4.039 4.340 -0.051 0.000 0.206 158 Q C 2.212 178.320 176.000 0.181 0.000 0.987 158 Q CA 2.058 57.950 55.803 0.147 0.000 0.858 158 Q CB -0.125 28.674 28.738 0.101 0.000 0.905 158 Q HN 0.439 nan 8.270 nan 0.000 0.420 159 K N -1.134 119.434 120.400 0.281 0.000 2.103 159 K HA -0.142 4.147 4.320 -0.051 0.000 0.207 159 K C 1.903 178.700 176.600 0.329 0.000 1.048 159 K CA 1.405 57.887 56.287 0.326 0.000 0.930 159 K CB -0.088 32.687 32.500 0.458 0.000 0.716 159 K HN 0.087 nan 8.250 nan 0.000 0.444 160 V N 0.254 120.327 119.914 0.265 0.000 2.270 160 V HA -0.217 3.872 4.120 -0.051 0.000 0.245 160 V C 2.166 178.181 176.094 -0.131 0.000 1.043 160 V CA 1.437 63.724 62.300 -0.022 0.000 1.014 160 V CB -0.251 31.608 31.823 0.061 0.000 0.645 160 V HN 0.090 nan 8.190 nan 0.000 0.447 161 V N 0.412 120.320 119.914 -0.010 0.000 2.324 161 V HA -0.305 3.784 4.120 -0.051 0.000 0.250 161 V C 2.254 178.295 176.094 -0.089 0.000 1.060 161 V CA 2.361 64.631 62.300 -0.050 0.000 1.042 161 V CB -0.694 31.129 31.823 -0.000 0.000 0.650 161 V HN 0.586 nan 8.190 nan 0.000 0.450 162 D N -0.820 119.562 120.400 -0.030 0.000 2.219 162 D HA -0.097 4.512 4.640 -0.051 0.000 0.205 162 D C 1.868 178.135 176.300 -0.056 0.000 0.970 162 D CA 1.041 55.028 54.000 -0.022 0.000 0.851 162 D CB 0.020 40.837 40.800 0.028 0.000 0.943 162 D HN 0.380 nan 8.370 nan 0.000 0.488 163 V N 0.567 120.421 119.914 -0.101 0.000 3.541 163 V HA 0.013 4.102 4.120 -0.051 0.000 0.267 163 V C 2.027 177.976 176.094 -0.243 0.000 1.213 163 V CA 0.295 62.510 62.300 -0.141 0.000 1.149 163 V CB -0.182 31.552 31.823 -0.150 0.000 0.822 163 V HN 0.131 nan 8.190 nan 0.000 0.462 164 L N -0.421 120.618 121.223 -0.307 0.000 2.079 164 L HA -0.168 4.142 4.340 -0.051 0.000 0.210 164 L C 2.297 179.036 176.870 -0.218 0.000 1.081 164 L CA 1.784 56.407 54.840 -0.361 0.000 0.752 164 L CB -0.749 41.055 42.059 -0.426 0.000 0.896 164 L HN 0.323 nan 8.230 nan 0.000 0.433 165 D N -0.223 120.087 120.400 -0.150 0.000 2.182 165 D HA -0.165 4.444 4.640 -0.051 0.000 0.201 165 D C 2.294 178.539 176.300 -0.091 0.000 0.986 165 D CA 1.750 55.691 54.000 -0.099 0.000 0.847 165 D CB 0.074 40.833 40.800 -0.070 0.000 0.942 165 D HN 0.363 nan 8.370 nan 0.000 0.467 166 S N 0.066 115.703 115.700 -0.104 0.000 2.562 166 S HA -0.025 4.414 4.470 -0.051 0.000 0.221 166 S C 1.348 175.891 174.600 -0.096 0.000 0.975 166 S CA -0.201 57.948 58.200 -0.084 0.000 0.918 166 S CB -0.372 62.787 63.200 -0.069 0.000 0.772 166 S HN 0.394 nan 8.310 nan 0.000 0.531 167 I N -2.520 117.973 120.570 -0.128 0.000 3.083 167 I HA 0.514 4.653 4.170 -0.051 0.000 0.336 167 I C 0.957 177.014 176.117 -0.100 0.000 1.497 167 I CA -0.738 60.491 61.300 -0.117 0.000 0.936 167 I CB 0.414 38.319 38.000 -0.159 0.000 1.671 167 I HN -0.062 nan 8.210 nan 0.000 0.535 168 K N 1.652 122.003 120.400 -0.081 0.000 2.152 168 K HA -0.060 4.229 4.320 -0.051 0.000 0.206 168 K C 0.747 177.323 176.600 -0.039 0.000 1.048 168 K CA 1.877 58.126 56.287 -0.063 0.000 0.933 168 K CB 0.116 32.586 32.500 -0.050 0.000 0.721 168 K HN 0.722 nan 8.250 nan 0.000 0.447 169 T N -2.095 112.439 114.554 -0.032 0.000 2.930 169 T HA 0.248 4.567 4.350 -0.051 0.000 0.290 169 T C -0.695 173.992 174.700 -0.023 0.000 1.052 169 T CA -1.120 60.969 62.100 -0.018 0.000 1.017 169 T CB 1.885 70.747 68.868 -0.011 0.000 1.137 169 T HN 0.052 nan 8.240 nan 0.000 0.511 170 K N 0.094 120.483 120.400 -0.020 0.000 2.511 170 K HA 0.289 4.578 4.320 -0.051 0.000 0.280 170 K C 1.454 178.032 176.600 -0.037 0.000 1.008 170 K CA 1.437 57.701 56.287 -0.039 0.000 1.050 170 K CB -0.636 31.833 32.500 -0.051 0.000 0.889 170 K HN 1.175 nan 8.250 nan 0.000 0.484 171 G N 3.040 111.815 108.800 -0.041 0.000 2.225 171 G HA2 -0.275 3.654 3.960 -0.051 0.000 0.254 171 G HA3 -0.275 3.654 3.960 -0.051 0.000 0.254 171 G C -0.183 174.698 174.900 -0.031 0.000 0.988 171 G CA 0.225 45.305 45.100 -0.032 0.000 0.625 171 G HN 0.609 nan 8.290 nan 0.000 0.527 172 K N 1.199 121.577 120.400 -0.036 0.000 2.237 172 K HA 0.520 4.809 4.320 -0.051 0.000 0.270 172 K C 0.466 177.036 176.600 -0.050 0.000 1.015 172 K CA 0.658 56.921 56.287 -0.041 0.000 0.949 172 K CB 1.193 33.665 32.500 -0.046 0.000 0.976 172 K HN 0.580 nan 8.250 nan 0.000 0.472 173 S N -0.054 115.616 115.700 -0.050 0.000 2.627 173 S HA 0.832 5.271 4.470 -0.051 0.000 0.283 173 S C -1.340 173.227 174.600 -0.055 0.000 1.127 173 S CA -0.992 57.173 58.200 -0.058 0.000 0.863 173 S CB 2.199 65.371 63.200 -0.047 0.000 1.121 173 S HN 0.663 nan 8.310 nan 0.000 0.479 174 A N 1.036 123.821 122.820 -0.059 0.000 2.547 174 A HA 0.656 4.946 4.320 -0.051 0.000 0.297 174 A C -1.391 176.200 177.584 0.011 0.000 1.056 174 A CA -0.821 51.198 52.037 -0.030 0.000 0.688 174 A CB 0.978 19.950 19.000 -0.048 0.000 1.282 174 A HN 0.796 nan 8.150 nan 0.000 0.400 175 D N 0.594 121.013 120.400 0.032 0.000 2.455 175 D HA 0.301 4.911 4.640 -0.051 0.000 0.241 175 D C -1.118 175.274 176.300 0.152 0.000 1.138 175 D CA 1.395 55.425 54.000 0.051 0.000 0.877 175 D CB 0.610 41.424 40.800 0.024 0.000 1.187 175 D HN 0.351 nan 8.370 nan 0.000 0.451 176 F N 1.900 121.798 119.950 -0.087 0.000 2.971 176 F HA 0.087 4.590 4.527 -0.040 0.000 0.373 176 F C -0.264 175.494 175.800 -0.071 0.000 1.288 176 F CA -0.560 57.388 58.000 -0.088 0.000 1.204 176 F CB 0.551 39.462 39.000 -0.149 0.000 1.852 176 F HN 0.103 nan 8.300 nan 0.000 0.624 177 T N -0.774 113.651 114.554 -0.214 0.000 2.934 177 T HA 0.395 4.714 4.350 -0.051 0.000 0.283 177 T C 0.323 174.898 174.700 -0.208 0.000 1.005 177 T CA -0.302 61.698 62.100 -0.166 0.000 1.041 177 T CB 1.382 70.202 68.868 -0.081 0.000 1.042 177 T HN 0.518 nan 8.240 nan 0.000 0.505 178 N N -1.100 117.535 118.700 -0.107 0.000 2.747 178 N HA -0.180 4.530 4.740 -0.051 0.000 0.249 178 N C -1.100 174.367 175.510 -0.071 0.000 1.107 178 N CA 0.455 53.462 53.050 -0.071 0.000 0.707 178 N CB -1.760 36.685 38.487 -0.071 0.000 1.054 178 N HN 0.652 nan 8.380 nan 0.000 0.555 179 F N 1.409 121.245 119.950 -0.190 0.000 2.410 179 F HA 0.380 4.882 4.527 -0.043 0.000 0.349 179 F C 0.053 175.941 175.800 0.147 0.000 1.117 179 F CA -0.986 56.964 58.000 -0.084 0.000 1.104 179 F CB 0.878 39.798 39.000 -0.133 0.000 1.122 179 F HN -0.047 nan 8.300 nan 0.000 0.483 180 D N 8.355 128.350 120.400 -0.675 0.000 2.373 180 D HA 0.290 4.899 4.640 -0.051 0.000 0.227 180 D C -1.891 174.155 176.300 -0.424 0.000 1.091 180 D CA -2.458 51.348 54.000 -0.323 0.000 0.840 180 D CB 1.913 42.575 40.800 -0.230 0.000 1.060 180 D HN 0.293 nan 8.370 nan 0.000 0.502 181 P HA 0.003 nan 4.420 nan 0.000 0.237 181 P C 0.994 178.344 177.300 0.084 0.000 1.178 181 P CA 0.225 63.389 63.100 0.106 0.000 0.766 181 P CB 0.453 32.191 31.700 0.063 0.000 0.876 182 R N -0.067 120.479 120.500 0.077 0.000 2.189 182 R HA -0.002 4.307 4.340 -0.051 0.000 0.223 182 R C 2.445 178.759 176.300 0.023 0.000 1.092 182 R CA 1.221 57.374 56.100 0.088 0.000 0.989 182 R CB -0.975 29.357 30.300 0.054 0.000 0.876 182 R HN 0.225 nan 8.270 nan 0.000 0.457 183 G N 0.454 109.236 108.800 -0.031 0.000 2.625 183 G HA2 -0.140 3.790 3.960 -0.051 0.000 0.214 183 G HA3 -0.140 3.790 3.960 -0.051 0.000 0.214 183 G C 1.117 176.050 174.900 0.055 0.000 1.132 183 G CA 0.303 45.398 45.100 -0.008 0.000 0.782 183 G HN 0.198 nan 8.290 nan 0.000 0.538 184 L N -0.098 121.164 121.223 0.065 0.000 2.693 184 L HA 0.391 4.700 4.340 -0.051 0.000 0.235 184 L C 0.455 177.352 176.870 0.046 0.000 1.127 184 L CA -0.279 54.606 54.840 0.075 0.000 0.914 184 L CB 0.157 42.233 42.059 0.028 0.000 1.193 184 L HN 0.032 nan 8.230 nan 0.000 0.502 185 L N 1.867 123.111 121.223 0.035 0.000 2.350 185 L HA 0.347 4.657 4.340 -0.051 0.000 0.275 185 L C -1.786 175.090 176.870 0.010 0.000 1.099 185 L CA -1.833 53.017 54.840 0.016 0.000 0.808 185 L CB 0.508 42.566 42.059 -0.002 0.000 1.149 185 L HN -0.125 nan 8.230 nan 0.000 0.442 186 P HA 0.032 nan 4.420 nan 0.000 0.275 186 P C 0.245 177.535 177.300 -0.016 0.000 1.266 186 P CA -0.421 62.678 63.100 -0.001 0.000 0.793 186 P CB 0.870 32.567 31.700 -0.004 0.000 1.074 187 E N -0.191 119.997 120.200 -0.020 0.000 2.072 187 E HA -0.090 4.229 4.350 -0.051 0.000 0.191 187 E C 0.395 176.970 176.600 -0.042 0.000 0.985 187 E CA 0.718 57.101 56.400 -0.029 0.000 0.801 187 E CB -0.001 29.684 29.700 -0.026 0.000 0.750 187 E HN 0.355 nan 8.360 nan 0.000 0.452 188 S N -0.355 115.312 115.700 -0.055 0.000 2.541 188 S HA 0.302 4.741 4.470 -0.051 0.000 0.283 188 S C 0.359 174.919 174.600 -0.066 0.000 1.196 188 S CA -0.675 57.481 58.200 -0.075 0.000 1.062 188 S CB 1.027 64.154 63.200 -0.121 0.000 1.009 188 S HN 0.295 nan 8.310 nan 0.000 0.502 189 L N 3.068 124.262 121.223 -0.048 0.000 2.872 189 L HA 0.325 4.634 4.340 -0.051 0.000 0.245 189 L C -0.201 176.704 176.870 0.059 0.000 1.211 189 L CA -0.323 54.517 54.840 -0.001 0.000 1.013 189 L CB -0.085 41.972 42.059 -0.003 0.000 1.326 189 L HN 0.517 nan 8.230 nan 0.000 0.525 190 D N 1.210 121.565 120.400 -0.075 0.000 2.414 190 D HA 0.251 4.860 4.640 -0.051 0.000 0.242 190 D C -0.410 175.833 176.300 -0.095 0.000 1.129 190 D CA 0.659 54.560 54.000 -0.164 0.000 0.885 190 D CB 0.846 41.346 40.800 -0.500 0.000 1.198 190 D HN 0.127 nan 8.370 nan 0.000 0.437 191 Y N -1.498 118.779 120.300 -0.039 0.000 2.670 191 Y HA 0.618 5.138 4.550 -0.051 0.000 0.334 191 Y C -1.383 174.513 175.900 -0.007 0.000 1.185 191 Y CA -1.460 56.609 58.100 -0.051 0.000 1.053 191 Y CB 1.043 39.514 38.460 0.018 0.000 1.298 191 Y HN 0.243 nan 8.280 nan 0.000 0.459 192 W N 0.467 122.040 121.300 0.455 0.000 2.639 192 W HA 0.645 5.274 4.660 -0.052 0.000 0.347 192 W C -0.800 175.975 176.519 0.427 0.000 1.067 192 W CA -0.782 56.758 57.345 0.325 0.000 1.218 192 W CB 2.263 31.872 29.460 0.249 0.000 1.393 192 W HN 0.705 nan 8.180 nan 0.000 0.557 193 T N 1.930 116.844 114.554 0.600 0.000 2.956 193 T HA 0.613 4.932 4.350 -0.051 0.000 0.312 193 T C -1.754 173.203 174.700 0.430 0.000 1.151 193 T CA -0.252 62.108 62.100 0.433 0.000 1.024 193 T CB 1.307 70.378 68.868 0.338 0.000 1.140 193 T HN 0.345 nan 8.240 nan 0.000 0.473 194 Y N 1.908 122.334 120.300 0.210 0.000 2.656 194 Y HA 0.791 5.310 4.550 -0.052 0.000 0.334 194 Y C -3.284 172.737 175.900 0.200 0.000 1.179 194 Y CA -2.592 55.609 58.100 0.169 0.000 1.050 194 Y CB 0.650 39.191 38.460 0.136 0.000 1.308 194 Y HN 0.396 nan 8.280 nan 0.000 0.456 195 P HA 0.545 nan 4.420 nan 0.000 0.293 195 P C -0.446 176.904 177.300 0.084 0.000 1.300 195 P CA 0.319 63.434 63.100 0.024 0.000 0.792 195 P CB 1.830 33.586 31.700 0.094 0.000 0.925 196 G N 1.517 110.367 108.800 0.083 0.000 2.871 196 G HA2 0.666 4.595 3.960 -0.051 0.000 0.282 196 G HA3 0.666 4.595 3.960 -0.051 0.000 0.282 196 G C -1.026 174.041 174.900 0.280 0.000 1.212 196 G CA -0.426 44.843 45.100 0.283 0.000 0.812 196 G HN 0.629 nan 8.290 nan 0.000 0.547 197 S N -1.571 114.369 115.700 0.401 0.000 2.806 197 S HA 0.738 5.177 4.470 -0.051 0.000 0.306 197 S C -0.465 174.346 174.600 0.352 0.000 1.167 197 S CA -0.786 57.571 58.200 0.261 0.000 0.847 197 S CB 0.969 64.273 63.200 0.173 0.000 1.216 197 S HN 0.616 nan 8.310 nan 0.000 0.532 198 L N 1.301 122.629 121.223 0.176 0.000 2.467 198 L HA 0.292 4.601 4.340 -0.051 0.000 0.270 198 L C 1.665 178.645 176.870 0.182 0.000 1.205 198 L CA 0.158 55.100 54.840 0.169 0.000 0.828 198 L CB 0.741 42.813 42.059 0.023 0.000 1.101 198 L HN 1.106 nan 8.230 nan 0.000 0.479 199 T N -3.697 110.997 114.554 0.233 0.000 3.054 199 T HA 0.113 4.432 4.350 -0.051 0.000 0.255 199 T C 0.414 175.191 174.700 0.128 0.000 1.035 199 T CA 0.077 62.311 62.100 0.223 0.000 0.941 199 T CB -0.161 68.856 68.868 0.248 0.000 1.026 199 T HN 0.718 nan 8.240 nan 0.000 0.533 200 T N -0.842 113.624 114.554 -0.147 0.000 2.907 200 T HA 0.649 4.968 4.350 -0.051 0.000 0.292 200 T C -3.386 170.691 174.700 -1.038 0.000 1.043 200 T CA -2.422 59.218 62.100 -0.766 0.000 1.003 200 T CB 1.628 70.154 68.868 -0.569 0.000 1.084 200 T HN -0.242 nan 8.240 nan 0.000 0.483 201 P HA 0.121 nan 4.420 nan 0.000 0.264 201 P C -1.642 174.982 177.300 -1.127 0.000 1.183 201 P CA -0.919 61.078 63.100 -1.840 0.000 0.763 201 P CB 0.134 30.133 31.700 -2.834 0.000 0.807 202 P HA 0.077 nan 4.420 nan 0.000 0.253 202 P C 0.203 177.242 177.300 -0.436 0.000 1.281 202 P CA 0.209 62.889 63.100 -0.699 0.000 0.792 202 P CB -0.066 31.470 31.700 -0.273 0.000 1.193 203 L N -2.498 118.484 121.223 -0.402 0.000 3.976 203 L HA -0.212 4.097 4.340 -0.051 0.000 0.418 203 L C 0.421 177.251 176.870 -0.067 0.000 1.177 203 L CA 0.111 54.845 54.840 -0.176 0.000 0.968 203 L CB -2.209 39.763 42.059 -0.146 0.000 1.933 203 L HN 0.110 nan 8.230 nan 0.000 0.976 204 L N 0.694 121.870 121.223 -0.078 0.000 2.485 204 L HA 0.008 4.318 4.340 -0.051 0.000 0.275 204 L C 1.249 178.115 176.870 -0.007 0.000 1.207 204 L CA 0.435 55.247 54.840 -0.046 0.000 0.855 204 L CB 0.204 42.213 42.059 -0.084 0.000 1.114 204 L HN 0.165 nan 8.230 nan 0.000 0.485 205 E N 2.356 122.560 120.200 0.006 0.000 2.122 205 E HA 0.079 4.398 4.350 -0.051 0.000 0.288 205 E C 0.156 176.762 176.600 0.009 0.000 1.260 205 E CA -0.247 56.174 56.400 0.035 0.000 1.344 205 E CB 0.113 29.840 29.700 0.045 0.000 1.337 205 E HN 0.713 nan 8.360 nan 0.000 0.484 206 C N -1.010 118.284 119.300 -0.010 0.000 3.240 206 C HA 0.426 4.855 4.460 -0.051 0.000 0.271 206 C C 0.288 175.255 174.990 -0.038 0.000 1.534 206 C CA -0.647 58.349 59.018 -0.038 0.000 1.796 206 C CB -0.986 26.700 27.740 -0.091 0.000 2.892 206 C HN 0.122 nan 8.230 nan 0.000 0.566 207 V N 1.775 121.658 119.914 -0.051 0.000 2.459 207 V HA 0.498 4.587 4.120 -0.051 0.000 0.295 207 V C 0.073 176.058 176.094 -0.182 0.000 1.029 207 V CA 0.234 62.427 62.300 -0.180 0.000 0.874 207 V CB 1.773 33.368 31.823 -0.380 0.000 0.985 207 V HN 0.431 nan 8.190 nan 0.000 0.438 208 T N 4.288 118.695 114.554 -0.245 0.000 2.738 208 T HA 0.332 4.652 4.350 -0.051 0.000 0.298 208 T C -0.596 173.889 174.700 -0.358 0.000 0.962 208 T CA -0.050 61.913 62.100 -0.229 0.000 0.972 208 T CB 0.175 68.916 68.868 -0.211 0.000 0.928 208 T HN 0.570 nan 8.240 nan 0.000 0.474 209 W N 3.489 124.563 121.300 -0.378 0.000 2.315 209 W HA 0.575 5.202 4.660 -0.055 0.000 0.316 209 W C -0.039 176.344 176.519 -0.226 0.000 1.211 209 W CA -0.780 56.356 57.345 -0.348 0.000 1.201 209 W CB 0.612 29.726 29.460 -0.577 0.000 1.184 209 W HN 0.460 nan 8.180 nan 0.000 0.544 210 I N 4.674 125.274 120.570 0.050 0.000 2.466 210 I HA 0.199 4.338 4.170 -0.051 0.000 0.279 210 I C -0.835 175.351 176.117 0.114 0.000 1.033 210 I CA -0.863 60.431 61.300 -0.010 0.000 1.123 210 I CB 0.772 38.588 38.000 -0.307 0.000 1.237 210 I HN -0.090 nan 8.210 nan 0.000 0.460 211 V N 6.812 126.873 119.914 0.246 0.000 2.350 211 V HA 0.369 4.458 4.120 -0.051 0.000 0.276 211 V C 0.368 176.652 176.094 0.316 0.000 1.028 211 V CA -0.616 61.813 62.300 0.214 0.000 0.860 211 V CB 1.477 33.401 31.823 0.168 0.000 0.990 211 V HN 0.486 nan 8.190 nan 0.000 0.453 212 L N 4.479 125.788 121.223 0.143 0.000 2.416 212 L HA 0.297 4.606 4.340 -0.051 0.000 0.272 212 L C 1.683 178.653 176.870 0.166 0.000 1.161 212 L CA -0.122 54.780 54.840 0.103 0.000 0.845 212 L CB 0.433 42.508 42.059 0.028 0.000 1.119 212 L HN 0.715 nan 8.230 nan 0.000 0.464 213 K N 2.604 122.942 120.400 -0.103 0.000 2.097 213 K HA -0.094 4.195 4.320 -0.051 0.000 0.205 213 K C 0.666 177.286 176.600 0.033 0.000 1.050 213 K CA 1.039 57.205 56.287 -0.203 0.000 0.938 213 K CB 0.272 32.274 32.500 -0.829 0.000 0.718 213 K HN 0.658 nan 8.250 nan 0.000 0.442 214 E N 1.886 122.068 120.200 -0.030 0.000 2.167 214 E HA 0.194 4.513 4.350 -0.051 0.000 0.284 214 E C -2.429 174.198 176.600 0.045 0.000 1.016 214 E CA -2.813 53.587 56.400 0.001 0.000 0.817 214 E CB 1.193 30.862 29.700 -0.052 0.000 1.080 214 E HN 0.102 nan 8.360 nan 0.000 0.397 215 P HA 0.210 nan 4.420 nan 0.000 0.276 215 P C -0.439 176.888 177.300 0.045 0.000 1.261 215 P CA -0.290 62.825 63.100 0.025 0.000 0.800 215 P CB 0.580 32.244 31.700 -0.059 0.000 1.066 216 I N -3.064 117.543 120.570 0.062 0.000 2.707 216 I HA 0.620 4.759 4.170 -0.051 0.000 0.309 216 I C -0.321 175.845 176.117 0.082 0.000 1.001 216 I CA -0.724 60.618 61.300 0.069 0.000 1.129 216 I CB 1.953 40.001 38.000 0.080 0.000 1.308 216 I HN 0.018 nan 8.210 nan 0.000 0.466 217 S N 2.856 118.597 115.700 0.068 0.000 2.489 217 S HA 0.709 5.149 4.470 -0.051 0.000 0.291 217 S C -0.306 174.320 174.600 0.043 0.000 1.151 217 S CA -0.623 57.613 58.200 0.060 0.000 1.082 217 S CB 1.662 64.889 63.200 0.044 0.000 1.019 217 S HN 0.619 nan 8.310 nan 0.000 0.492 218 V N 1.085 121.011 119.914 0.020 0.000 3.074 218 V HA 0.897 4.986 4.120 -0.051 0.000 0.314 218 V C 0.018 176.085 176.094 -0.045 0.000 1.117 218 V CA -1.077 61.207 62.300 -0.028 0.000 1.014 218 V CB 1.577 33.345 31.823 -0.091 0.000 1.057 218 V HN 0.842 nan 8.190 nan 0.000 0.438 219 S N 0.752 116.413 115.700 -0.066 0.000 2.652 219 S HA 0.348 4.788 4.470 -0.051 0.000 0.270 219 S C 1.291 175.835 174.600 -0.093 0.000 1.243 219 S CA 0.363 58.528 58.200 -0.059 0.000 0.999 219 S CB 1.277 64.449 63.200 -0.046 0.000 0.973 219 S HN 1.277 nan 8.310 nan 0.000 0.544 220 S N 0.726 116.386 115.700 -0.068 0.000 2.370 220 S HA -0.167 4.272 4.470 -0.051 0.000 0.226 220 S C 1.556 176.098 174.600 -0.096 0.000 1.033 220 S CA 1.926 60.083 58.200 -0.072 0.000 1.011 220 S CB -0.860 62.316 63.200 -0.040 0.000 0.852 220 S HN 0.812 nan 8.310 nan 0.000 0.457 221 E N 1.042 121.192 120.200 -0.083 0.000 2.153 221 E HA -0.105 4.214 4.350 -0.051 0.000 0.194 221 E C 2.299 178.820 176.600 -0.132 0.000 0.988 221 E CA 1.093 57.442 56.400 -0.085 0.000 0.811 221 E CB -0.225 29.440 29.700 -0.058 0.000 0.746 221 E HN 0.622 nan 8.360 nan 0.000 0.466 222 Q N 0.011 119.708 119.800 -0.171 0.000 2.016 222 Q HA -0.080 4.229 4.340 -0.051 0.000 0.200 222 Q C 2.262 177.971 176.000 -0.484 0.000 0.978 222 Q CA 1.412 57.060 55.803 -0.259 0.000 0.833 222 Q CB -0.032 28.570 28.738 -0.227 0.000 0.895 222 Q HN 0.179 nan 8.270 nan 0.000 0.427 223 V N 1.281 120.892 119.914 -0.505 0.000 2.515 223 V HA -0.242 3.848 4.120 -0.051 0.000 0.250 223 V C 2.215 178.072 176.094 -0.395 0.000 1.058 223 V CA 1.288 63.181 62.300 -0.679 0.000 1.064 223 V CB -0.511 31.075 31.823 -0.395 0.000 0.675 223 V HN 0.335 nan 8.190 nan 0.000 0.461 224 L N -0.296 120.794 121.223 -0.221 0.000 2.043 224 L HA -0.255 4.054 4.340 -0.051 0.000 0.212 224 L C 2.616 179.431 176.870 -0.091 0.000 1.075 224 L CA 1.868 56.645 54.840 -0.105 0.000 0.752 224 L CB -0.543 41.474 42.059 -0.069 0.000 0.891 224 L HN 0.293 nan 8.230 nan 0.000 0.432 225 K N -0.966 119.360 120.400 -0.124 0.000 2.209 225 K HA -0.152 4.137 4.320 -0.051 0.000 0.204 225 K C 2.021 178.609 176.600 -0.020 0.000 1.048 225 K CA 1.021 57.266 56.287 -0.070 0.000 0.940 225 K CB -0.138 32.317 32.500 -0.075 0.000 0.729 225 K HN 0.121 nan 8.250 nan 0.000 0.451 226 F N 1.426 121.148 119.950 -0.380 0.000 2.134 226 F HA -0.089 4.414 4.527 -0.040 0.000 0.299 226 F C 1.961 177.587 175.800 -0.289 0.000 1.097 226 F CA 1.082 58.701 58.000 -0.635 0.000 1.264 226 F CB -0.734 37.453 39.000 -1.355 0.000 1.001 226 F HN -0.065 nan 8.300 nan 0.000 0.479 227 R N 0.330 120.890 120.500 0.100 0.000 2.357 227 R HA -0.091 4.219 4.340 -0.051 0.000 0.202 227 R C 1.542 177.928 176.300 0.143 0.000 1.047 227 R CA 0.517 56.770 56.100 0.256 0.000 1.034 227 R CB -0.215 30.197 30.300 0.186 0.000 0.875 227 R HN 0.301 nan 8.270 nan 0.000 0.473 228 K N 0.130 120.571 120.400 0.069 0.000 2.367 228 K HA 0.144 4.433 4.320 -0.051 0.000 0.194 228 K C 0.430 177.037 176.600 0.013 0.000 1.027 228 K CA 0.049 56.352 56.287 0.027 0.000 1.075 228 K CB 0.404 32.900 32.500 -0.007 0.000 0.845 228 K HN 0.091 nan 8.250 nan 0.000 0.529 229 L N 1.199 122.441 121.223 0.032 0.000 2.476 229 L HA 0.079 4.388 4.340 -0.051 0.000 0.255 229 L C 0.039 176.894 176.870 -0.025 0.000 1.218 229 L CA -0.057 54.788 54.840 0.008 0.000 0.819 229 L CB 0.403 42.505 42.059 0.072 0.000 1.119 229 L HN 0.112 nan 8.230 nan 0.000 0.485 230 N N -0.643 118.034 118.700 -0.039 0.000 2.272 230 N HA 0.286 4.995 4.740 -0.051 0.000 0.305 230 N C -0.106 175.387 175.510 -0.029 0.000 1.103 230 N CA -0.712 52.313 53.050 -0.042 0.000 0.791 230 N CB 1.798 40.291 38.487 0.011 0.000 1.356 230 N HN 0.331 nan 8.380 nan 0.000 0.486 231 F N 0.492 120.460 119.950 0.029 0.000 2.206 231 F HA -0.046 4.427 4.527 -0.089 0.000 0.298 231 F C 1.673 177.441 175.800 -0.053 0.000 1.090 231 F CA 0.383 58.373 58.000 -0.018 0.000 1.323 231 F CB -0.251 38.751 39.000 0.003 0.000 1.028 231 F HN 0.502 nan 8.300 nan 0.000 0.492 232 N N 0.872 119.674 118.700 0.170 0.000 2.399 232 N HA 0.152 4.861 4.740 -0.051 0.000 0.250 232 N C 0.453 175.983 175.510 0.034 0.000 1.272 232 N CA 0.268 53.364 53.050 0.077 0.000 0.928 232 N CB 0.662 39.194 38.487 0.075 0.000 1.158 232 N HN 0.109 nan 8.380 nan 0.000 0.463 233 G N -0.653 108.157 108.800 0.015 0.000 2.537 233 G HA2 0.106 4.035 3.960 -0.051 0.000 0.273 233 G HA3 0.106 4.035 3.960 -0.051 0.000 0.273 233 G C -0.369 174.535 174.900 0.006 0.000 1.189 233 G CA -0.543 44.558 45.100 0.002 0.000 0.881 233 G HN 0.758 nan 8.290 nan 0.000 0.535 234 E N -0.539 119.661 120.200 -0.001 0.000 2.414 234 E HA 0.343 4.662 4.350 -0.051 0.000 0.263 234 E C 1.349 177.951 176.600 0.002 0.000 1.000 234 E CA 0.915 57.314 56.400 -0.001 0.000 0.914 234 E CB 0.118 29.814 29.700 -0.006 0.000 0.948 234 E HN 1.022 nan 8.360 nan 0.000 0.444 235 G N 3.355 112.158 108.800 0.004 0.000 2.179 235 G HA2 -0.293 3.636 3.960 -0.051 0.000 0.260 235 G HA3 -0.293 3.636 3.960 -0.051 0.000 0.260 235 G C -0.091 174.814 174.900 0.008 0.000 0.977 235 G CA 0.508 45.611 45.100 0.005 0.000 0.641 235 G HN 0.586 nan 8.290 nan 0.000 0.533 236 E N 0.607 120.815 120.200 0.013 0.000 2.232 236 E HA 0.517 4.837 4.350 -0.051 0.000 0.265 236 E C -2.425 174.189 176.600 0.024 0.000 1.001 236 E CA -2.150 54.260 56.400 0.017 0.000 0.870 236 E CB 1.002 30.714 29.700 0.021 0.000 1.175 236 E HN 0.121 nan 8.360 nan 0.000 0.407 237 P HA -0.035 nan 4.420 nan 0.000 0.268 237 P C -0.826 176.502 177.300 0.047 0.000 1.204 237 P CA 0.103 63.223 63.100 0.033 0.000 0.768 237 P CB 0.406 32.125 31.700 0.032 0.000 0.842 238 E N 2.594 122.822 120.200 0.046 0.000 2.351 238 E HA 0.018 4.338 4.350 -0.051 0.000 0.266 238 E C -0.612 176.037 176.600 0.081 0.000 1.031 238 E CA -0.002 56.431 56.400 0.056 0.000 0.911 238 E CB 0.247 29.973 29.700 0.043 0.000 0.986 238 E HN 0.386 nan 8.360 nan 0.000 0.446 239 E N 5.044 125.311 120.200 0.111 0.000 2.255 239 E HA 0.243 4.563 4.350 -0.051 0.000 0.256 239 E C -0.615 176.079 176.600 0.158 0.000 0.887 239 E CA -0.481 56.025 56.400 0.176 0.000 0.782 239 E CB 1.292 31.151 29.700 0.265 0.000 1.214 239 E HN 0.441 nan 8.360 nan 0.000 0.417 240 L N 2.899 124.185 121.223 0.104 0.000 2.490 240 L HA 0.154 4.463 4.340 -0.051 0.000 0.274 240 L C 0.567 177.310 176.870 -0.212 0.000 1.201 240 L CA 0.156 55.000 54.840 0.006 0.000 0.869 240 L CB 0.287 42.381 42.059 0.059 0.000 1.123 240 L HN 0.574 nan 8.230 nan 0.000 0.484 241 M N 5.967 125.298 119.600 -0.449 0.000 2.383 241 M HA 0.337 4.786 4.480 -0.051 0.000 0.337 241 M C -0.769 175.293 176.300 -0.397 0.000 1.422 241 M CA -0.300 54.316 55.300 -1.140 0.000 1.333 241 M CB -0.013 32.188 32.600 -0.666 0.000 1.488 241 M HN 0.469 nan 8.290 nan 0.000 0.454 242 V N 1.373 121.084 119.914 -0.338 0.000 3.049 242 V HA 0.545 4.634 4.120 -0.051 0.000 0.309 242 V C -0.504 175.545 176.094 -0.075 0.000 1.148 242 V CA -0.930 61.318 62.300 -0.087 0.000 0.990 242 V CB 1.970 33.882 31.823 0.148 0.000 1.039 242 V HN 0.775 nan 8.190 nan 0.000 0.430 243 D N 2.377 122.757 120.400 -0.034 0.000 2.689 243 D HA -0.152 4.457 4.640 -0.051 0.000 0.237 243 D C 0.213 176.257 176.300 -0.426 0.000 1.148 243 D CA 1.428 55.422 54.000 -0.009 0.000 0.656 243 D CB -0.926 39.876 40.800 0.004 0.000 1.050 243 D HN 1.071 nan 8.370 nan 0.000 0.426 244 N N 0.458 118.835 118.700 -0.538 0.000 3.052 244 N HA 0.085 4.794 4.740 -0.051 0.000 0.302 244 N C -0.106 175.140 175.510 -0.439 0.000 1.332 244 N CA -0.560 51.787 53.050 -1.172 0.000 1.129 244 N CB -0.461 37.554 38.487 -0.786 0.000 1.436 244 N HN 0.444 nan 8.380 nan 0.000 0.536 245 W N -0.485 120.687 121.300 -0.213 0.000 2.736 245 W HA 0.545 5.173 4.660 -0.052 0.000 0.335 245 W C -0.543 176.102 176.519 0.210 0.000 1.059 245 W CA -1.062 56.344 57.345 0.102 0.000 1.226 245 W CB 0.820 30.330 29.460 0.083 0.000 1.416 245 W HN -0.113 nan 8.180 nan 0.000 0.505 246 R N 3.466 124.213 120.500 0.412 0.000 2.428 246 R HA 0.455 4.764 4.340 -0.051 0.000 0.294 246 R C -2.214 174.248 176.300 0.269 0.000 1.000 246 R CA -1.459 54.761 56.100 0.199 0.000 0.960 246 R CB 1.334 31.753 30.300 0.199 0.000 1.076 246 R HN 0.127 nan 8.270 nan 0.000 0.475 247 P HA 0.074 nan 4.420 nan 0.000 0.272 247 P C -1.097 176.244 177.300 0.069 0.000 1.240 247 P CA -0.317 62.917 63.100 0.224 0.000 0.791 247 P CB 0.624 32.397 31.700 0.121 0.000 0.978 248 A N 2.193 125.036 122.820 0.039 0.000 2.540 248 A HA 0.124 4.413 4.320 -0.051 0.000 0.239 248 A C 0.335 177.892 177.584 -0.045 0.000 1.061 248 A CA 0.215 52.226 52.037 -0.042 0.000 0.758 248 A CB -0.480 18.489 19.000 -0.051 0.000 0.991 248 A HN 0.420 nan 8.150 nan 0.000 0.502 249 Q N 1.185 120.949 119.800 -0.060 0.000 2.248 249 Q HA 0.471 4.781 4.340 -0.051 0.000 0.263 249 Q C -2.512 173.458 176.000 -0.050 0.000 1.007 249 Q CA -2.073 53.704 55.803 -0.043 0.000 0.877 249 Q CB 0.312 29.039 28.738 -0.018 0.000 1.315 249 Q HN 0.483 nan 8.270 nan 0.000 0.454 250 P HA -0.007 nan 4.420 nan 0.000 0.268 250 P C 0.529 177.809 177.300 -0.034 0.000 1.204 250 P CA -0.155 62.923 63.100 -0.037 0.000 0.768 250 P CB 0.528 32.213 31.700 -0.024 0.000 0.842 251 L N 3.479 124.673 121.223 -0.049 0.000 2.093 251 L HA -0.096 4.213 4.340 -0.051 0.000 0.208 251 L C 1.114 177.981 176.870 -0.006 0.000 1.085 251 L CA 1.658 56.469 54.840 -0.048 0.000 0.755 251 L CB -0.846 41.169 42.059 -0.073 0.000 0.904 251 L HN 0.449 nan 8.230 nan 0.000 0.435 252 K N -1.162 119.235 120.400 -0.005 0.000 1.882 252 K HA -0.377 3.912 4.320 -0.051 0.000 0.199 252 K C 0.529 177.139 176.600 0.016 0.000 1.562 252 K CA 1.745 58.038 56.287 0.009 0.000 0.515 252 K CB -1.269 31.243 32.500 0.020 0.000 0.682 252 K HN 0.286 nan 8.250 nan 0.000 0.843 253 N N 1.749 120.466 118.700 0.028 0.000 2.878 253 N HA 0.053 4.763 4.740 -0.051 0.000 0.282 253 N C -0.862 174.676 175.510 0.046 0.000 1.284 253 N CA 0.067 53.136 53.050 0.032 0.000 1.053 253 N CB 0.119 38.626 38.487 0.032 0.000 1.382 253 N HN 0.125 nan 8.380 nan 0.000 0.529 254 R N 0.089 120.618 120.500 0.047 0.000 2.807 254 R HA 0.313 4.622 4.340 -0.051 0.000 0.276 254 R C -0.822 175.512 176.300 0.057 0.000 0.979 254 R CA -0.790 55.355 56.100 0.075 0.000 0.928 254 R CB 1.898 32.273 30.300 0.125 0.000 1.191 254 R HN 0.177 nan 8.270 nan 0.000 0.471 255 Q N 2.844 122.691 119.800 0.080 0.000 2.333 255 Q HA 0.395 4.704 4.340 -0.051 0.000 0.267 255 Q C -1.128 174.937 176.000 0.107 0.000 1.012 255 Q CA -0.572 55.271 55.803 0.067 0.000 0.824 255 Q CB 1.375 30.147 28.738 0.057 0.000 1.290 255 Q HN 0.566 nan 8.270 nan 0.000 0.449 256 I N 4.186 124.804 120.570 0.079 0.000 2.325 256 I HA 0.265 4.405 4.170 -0.051 0.000 0.291 256 I C -0.087 176.118 176.117 0.147 0.000 1.019 256 I CA -0.384 60.994 61.300 0.129 0.000 1.302 256 I CB 0.963 38.978 38.000 0.024 0.000 1.401 256 I HN 0.466 nan 8.210 nan 0.000 0.485 257 K N 5.462 125.976 120.400 0.191 0.000 2.138 257 K HA 0.764 5.053 4.320 -0.051 0.000 0.263 257 K C -0.598 176.088 176.600 0.143 0.000 0.965 257 K CA -0.687 55.671 56.287 0.119 0.000 0.868 257 K CB 2.186 34.735 32.500 0.082 0.000 1.083 257 K HN 0.649 nan 8.250 nan 0.000 0.443 258 A N 0.819 123.628 122.820 -0.019 0.000 2.337 258 A HA 0.284 4.574 4.320 -0.051 0.000 0.329 258 A C 0.700 178.056 177.584 -0.380 0.000 1.146 258 A CA -0.645 51.223 52.037 -0.282 0.000 0.800 258 A CB 1.006 19.634 19.000 -0.619 0.000 1.220 258 A HN 0.768 nan 8.150 nan 0.000 0.472 259 S N 0.588 115.967 115.700 -0.535 0.000 2.593 259 S HA 0.316 4.756 4.470 -0.051 0.000 0.217 259 S C 0.160 174.756 174.600 -0.007 0.000 0.966 259 S CA 0.325 58.242 58.200 -0.472 0.000 0.914 259 S CB -0.765 61.809 63.200 -1.045 0.000 0.776 259 S HN 1.165 nan 8.310 nan 0.000 0.523 260 F N 0.360 120.293 119.950 -0.029 0.000 2.650 260 F HA 0.860 5.356 4.527 -0.052 0.000 0.320 260 F C -0.700 175.045 175.800 -0.090 0.000 1.091 260 F CA -1.467 56.508 58.000 -0.042 0.000 0.962 260 F CB 1.139 40.020 39.000 -0.199 0.000 1.363 260 F HN -0.066 nan 8.300 nan 0.000 0.482 261 K N 0.000 120.261 120.400 -0.231 0.000 2.780 261 K HA 0.000 4.289 4.320 -0.051 0.000 0.191 261 K CA 0.000 56.093 56.287 -0.323 0.000 0.838 261 K CB 0.000 32.135 32.500 -0.608 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543