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 3pko_1_B DATA FIRST_RESID 1 DATA SEQUENCE LDRQLWRQFP QVEPQLTALQ DYLLRTVQLD NQPIHHKILA LLKSGGKLLR DATA SEQUENCE PGYFYLFSTF GNAATPAQLQ AGAAAIEILH VGTLIHDDVI XXXXXXXXXX DATA SEQUENCE XXXXTYGQRN AIYAGDFMFT VYFDQVLKST TDRSLIQNHI DAMHRILQGE DATA SEQUENCE LHQMDLNYRE DITLDAYLNE IAGKTAELFA LSCYQGAQLA GAPQSVIDRT DATA SEQUENCE RDIGIAIGCA YQMLDDILDY AGDPKRTQKP VLEDLRSGVY SLPLLLSLSH DATA SEQUENCE APRDFHKLLK KKQAMTLEDI KHVQALVAQY DGVGAAKQLA QDYTDRALTL DATA SEQUENCE IQQLPVGSAQ QSLEQLTRLL LRRD 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.855 176.870 -0.025 0.000 1.165 1 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 1 L CB 0.000 42.073 42.059 0.024 0.000 0.961 2 D N -0.185 120.193 120.400 -0.037 0.000 2.378 2 D HA 0.012 4.652 4.640 -0.001 0.000 0.238 2 D C 0.945 177.219 176.300 -0.042 0.000 1.180 2 D CA -0.234 53.750 54.000 -0.026 0.000 0.895 2 D CB 1.090 41.875 40.800 -0.024 0.000 1.192 2 D HN 0.184 nan 8.370 nan 0.000 0.438 3 R N -0.358 120.140 120.500 -0.004 0.000 2.357 3 R HA -0.065 4.274 4.340 -0.001 0.000 0.202 3 R C 1.102 177.412 176.300 0.016 0.000 1.047 3 R CA 0.482 56.594 56.100 0.020 0.000 1.034 3 R CB 0.048 30.383 30.300 0.059 0.000 0.875 3 R HN 0.389 nan 8.270 nan 0.000 0.473 4 Q N 0.241 120.032 119.800 -0.015 0.000 2.403 4 Q HA 0.001 4.341 4.340 -0.001 0.000 0.203 4 Q C 1.661 177.621 176.000 -0.065 0.000 0.932 4 Q CA 0.123 55.924 55.803 -0.003 0.000 0.945 4 Q CB 0.108 28.847 28.738 0.003 0.000 1.045 4 Q HN 0.220 nan 8.270 nan 0.000 0.511 5 L N -0.205 120.889 121.223 -0.216 0.000 2.085 5 L HA -0.202 4.137 4.340 -0.001 0.000 0.218 5 L C 1.347 178.046 176.870 -0.285 0.000 1.080 5 L CA 2.012 56.617 54.840 -0.391 0.000 0.776 5 L CB -0.548 41.035 42.059 -0.793 0.000 0.891 5 L HN 0.309 nan 8.230 nan 0.000 0.437 6 W N -0.732 120.672 121.300 0.173 0.000 2.825 6 W HA 0.023 4.683 4.660 -0.001 0.000 0.243 6 W C 2.428 179.050 176.519 0.173 0.000 1.293 6 W CA 0.071 57.548 57.345 0.221 0.000 1.403 6 W CB -0.251 29.268 29.460 0.098 0.000 1.134 6 W HN 0.035 nan 8.180 nan 0.000 0.666 7 R N 0.485 121.107 120.500 0.203 0.000 2.152 7 R HA -0.165 4.174 4.340 -0.001 0.000 0.232 7 R C 1.624 177.939 176.300 0.025 0.000 1.117 7 R CA 1.208 57.368 56.100 0.101 0.000 0.981 7 R CB -0.301 30.023 30.300 0.040 0.000 0.870 7 R HN 0.360 nan 8.270 nan 0.000 0.451 8 Q N -0.849 118.923 119.800 -0.048 0.000 2.403 8 Q HA 0.034 4.374 4.340 -0.001 0.000 0.203 8 Q C -0.497 175.135 176.000 -0.614 0.000 0.932 8 Q CA 0.431 56.025 55.803 -0.348 0.000 0.945 8 Q CB 0.531 28.946 28.738 -0.538 0.000 1.045 8 Q HN 0.188 nan 8.270 nan 0.000 0.511 9 F N 0.055 120.063 119.950 0.096 0.000 2.584 9 F HA 0.277 4.803 4.527 -0.001 0.000 0.328 9 F C -1.824 174.027 175.800 0.085 0.000 1.407 9 F CA -2.093 55.977 58.000 0.117 0.000 1.145 9 F CB 1.302 40.462 39.000 0.266 0.000 1.440 9 F HN -0.056 nan 8.300 nan 0.000 0.580 10 P HA -0.228 nan 4.420 nan 0.000 0.220 10 P C 1.456 178.785 177.300 0.049 0.000 1.148 10 P CA 1.259 64.404 63.100 0.075 0.000 0.803 10 P CB 0.217 31.930 31.700 0.021 0.000 0.782 11 Q N 0.895 120.724 119.800 0.047 0.000 2.364 11 Q HA -0.048 4.291 4.340 -0.001 0.000 0.207 11 Q C 1.482 177.462 176.000 -0.034 0.000 0.970 11 Q CA 1.708 57.511 55.803 0.000 0.000 0.888 11 Q CB -1.011 27.719 28.738 -0.014 0.000 0.951 11 Q HN 0.314 nan 8.270 nan 0.000 0.469 12 V N -3.661 116.242 119.914 -0.018 0.000 3.477 12 V HA 0.196 4.315 4.120 -0.001 0.000 0.297 12 V C 1.879 177.855 176.094 -0.196 0.000 1.433 12 V CA 0.405 62.612 62.300 -0.155 0.000 1.052 12 V CB 0.106 31.825 31.823 -0.172 0.000 0.895 12 V HN 0.135 nan 8.190 nan 0.000 0.438 13 E N 1.886 122.063 120.200 -0.038 0.000 2.077 13 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 13 E C -0.378 176.175 176.600 -0.077 0.000 0.989 13 E CA 2.004 58.406 56.400 0.004 0.000 0.800 13 E CB -0.704 29.054 29.700 0.097 0.000 0.746 13 E HN 0.562 nan 8.360 nan 0.000 0.452 14 P HA -0.192 nan 4.420 nan 0.000 0.216 14 P C 1.148 178.334 177.300 -0.190 0.000 1.153 14 P CA 1.421 64.456 63.100 -0.108 0.000 0.848 14 P CB -0.092 31.554 31.700 -0.090 0.000 0.787 15 Q N -0.259 119.332 119.800 -0.347 0.000 2.119 15 Q HA -0.083 4.256 4.340 -0.001 0.000 0.201 15 Q C 2.230 177.937 176.000 -0.488 0.000 0.972 15 Q CA 1.323 56.788 55.803 -0.563 0.000 0.847 15 Q CB -1.498 26.497 28.738 -1.239 0.000 0.903 15 Q HN 0.330 nan 8.270 nan 0.000 0.433 16 L N 0.956 121.906 121.223 -0.456 0.000 2.156 16 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 16 L C 2.388 179.175 176.870 -0.138 0.000 1.095 16 L CA 1.400 56.036 54.840 -0.340 0.000 0.770 16 L CB -0.585 41.106 42.059 -0.612 0.000 0.914 16 L HN 0.206 nan 8.230 nan 0.000 0.439 17 T N -0.084 114.415 114.554 -0.092 0.000 2.737 17 T HA -0.142 4.207 4.350 -0.001 0.000 0.265 17 T C 2.034 176.732 174.700 -0.004 0.000 1.038 17 T CA 1.319 63.413 62.100 -0.011 0.000 1.144 17 T CB -0.234 68.636 68.868 0.003 0.000 0.866 17 T HN 0.422 nan 8.240 nan 0.000 0.434 18 A N 1.208 124.007 122.820 -0.035 0.000 1.972 18 A HA -0.024 4.296 4.320 -0.001 0.000 0.219 18 A C 2.233 179.846 177.584 0.047 0.000 1.169 18 A CA 1.223 53.258 52.037 -0.003 0.000 0.635 18 A CB -0.768 18.207 19.000 -0.041 0.000 0.810 18 A HN 0.400 nan 8.150 nan 0.000 0.446 19 L N -0.477 120.762 121.223 0.027 0.000 2.046 19 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 19 L C 2.467 179.421 176.870 0.139 0.000 1.077 19 L CA 2.683 57.585 54.840 0.104 0.000 0.747 19 L CB -0.753 41.362 42.059 0.094 0.000 0.896 19 L HN 0.479 nan 8.230 nan 0.000 0.432 20 Q N -0.227 119.626 119.800 0.088 0.000 2.096 20 Q HA -0.235 4.104 4.340 -0.001 0.000 0.204 20 Q C 1.827 177.886 176.000 0.097 0.000 0.982 20 Q CA 2.354 58.211 55.803 0.090 0.000 0.850 20 Q CB -0.368 28.420 28.738 0.082 0.000 0.901 20 Q HN 0.584 nan 8.270 nan 0.000 0.422 21 D N -1.211 119.250 120.400 0.101 0.000 2.149 21 D HA -0.135 4.504 4.640 -0.001 0.000 0.201 21 D C 1.572 177.943 176.300 0.119 0.000 0.972 21 D CA 0.934 54.991 54.000 0.095 0.000 0.835 21 D CB -0.343 40.508 40.800 0.084 0.000 0.966 21 D HN 0.377 nan 8.370 nan 0.000 0.476 22 Y N 1.510 121.824 120.300 0.023 0.000 2.200 22 Y HA -0.115 4.434 4.550 -0.001 0.000 0.290 22 Y C 2.175 178.089 175.900 0.024 0.000 1.137 22 Y CA 1.142 59.254 58.100 0.021 0.000 1.163 22 Y CB -0.368 38.103 38.460 0.018 0.000 0.988 22 Y HN -0.126 nan 8.280 nan 0.000 0.518 23 L N -0.534 120.726 121.223 0.061 0.000 1.989 23 L HA -0.280 4.059 4.340 -0.001 0.000 0.211 23 L C 2.501 179.347 176.870 -0.039 0.000 1.071 23 L CA 1.565 56.392 54.840 -0.020 0.000 0.749 23 L CB -0.762 41.333 42.059 0.061 0.000 0.890 23 L HN 0.289 nan 8.230 nan 0.000 0.431 24 L N -0.737 120.497 121.223 0.017 0.000 1.990 24 L HA -0.288 4.051 4.340 -0.001 0.000 0.213 24 L C 2.848 179.729 176.870 0.019 0.000 1.072 24 L CA 1.532 56.400 54.840 0.046 0.000 0.755 24 L CB -0.560 41.537 42.059 0.063 0.000 0.889 24 L HN 0.218 nan 8.230 nan 0.000 0.432 25 R N -0.890 119.589 120.500 -0.035 0.000 2.096 25 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 25 R C 2.281 178.514 176.300 -0.112 0.000 1.127 25 R CA 1.860 57.920 56.100 -0.067 0.000 0.968 25 R CB -0.552 29.703 30.300 -0.074 0.000 0.861 25 R HN 0.373 nan 8.270 nan 0.000 0.440 26 T N 0.560 114.981 114.554 -0.220 0.000 2.821 26 T HA -0.083 4.267 4.350 -0.001 0.000 0.267 26 T C 1.698 176.373 174.700 -0.042 0.000 1.046 26 T CA 1.494 63.450 62.100 -0.239 0.000 1.139 26 T CB -0.034 68.563 68.868 -0.452 0.000 0.871 26 T HN 0.253 nan 8.240 nan 0.000 0.454 27 V N -0.284 119.657 119.914 0.045 0.000 3.633 27 V HA 0.271 4.390 4.120 -0.001 0.000 0.283 27 V C 0.519 176.754 176.094 0.235 0.000 1.305 27 V CA -0.343 62.118 62.300 0.267 0.000 1.153 27 V CB -1.173 30.792 31.823 0.237 0.000 0.950 27 V HN 0.331 nan 8.190 nan 0.000 0.432 28 Q N 0.942 120.775 119.800 0.055 0.000 2.333 28 Q HA 0.438 4.778 4.340 -0.001 0.000 0.299 28 Q C -0.883 174.953 176.000 -0.273 0.000 1.067 28 Q CA 0.511 56.208 55.803 -0.176 0.000 0.943 28 Q CB 1.029 29.683 28.738 -0.140 0.000 1.233 28 Q HN 0.473 nan 8.270 nan 0.000 0.401 29 L N 2.006 122.912 121.223 -0.529 0.000 2.549 29 L HA 0.169 4.509 4.340 -0.001 0.000 0.259 29 L C -0.243 176.381 176.870 -0.410 0.000 0.934 29 L CA -0.222 54.332 54.840 -0.477 0.000 0.865 29 L CB 2.065 43.792 42.059 -0.553 0.000 1.352 29 L HN 0.532 nan 8.230 nan 0.000 0.410 30 D N 0.855 121.084 120.400 -0.286 0.000 2.108 30 D HA -0.122 4.517 4.640 -0.001 0.000 0.190 30 D C 0.031 176.222 176.300 -0.183 0.000 0.995 30 D CA 1.758 55.635 54.000 -0.205 0.000 0.834 30 D CB -0.115 40.593 40.800 -0.154 0.000 0.967 30 D HN 0.597 nan 8.370 nan 0.000 0.446 31 N N 2.062 120.658 118.700 -0.174 0.000 2.414 31 N HA -0.041 4.699 4.740 -0.001 0.000 0.268 31 N C 0.898 176.336 175.510 -0.120 0.000 1.286 31 N CA 0.231 53.210 53.050 -0.119 0.000 0.896 31 N CB 0.426 38.850 38.487 -0.106 0.000 1.093 31 N HN 0.232 nan 8.380 nan 0.000 0.480 32 Q N 2.102 121.839 119.800 -0.104 0.000 2.083 32 Q HA -0.040 4.299 4.340 -0.001 0.000 0.198 32 Q C -0.724 175.174 176.000 -0.170 0.000 0.969 32 Q CA 1.128 56.804 55.803 -0.212 0.000 0.838 32 Q CB -0.586 28.071 28.738 -0.136 0.000 0.900 32 Q HN 0.537 nan 8.270 nan 0.000 0.436 33 P HA -0.124 nan 4.420 nan 0.000 0.218 33 P C 1.067 178.409 177.300 0.070 0.000 1.149 33 P CA 1.160 64.333 63.100 0.122 0.000 0.817 33 P CB -0.022 31.779 31.700 0.169 0.000 0.785 34 I N -1.576 119.002 120.570 0.013 0.000 2.277 34 I HA -0.208 3.961 4.170 -0.001 0.000 0.243 34 I C 2.683 178.795 176.117 -0.008 0.000 1.094 34 I CA 1.064 62.363 61.300 -0.003 0.000 1.393 34 I CB -0.861 37.114 38.000 -0.042 0.000 1.078 34 I HN 0.048 nan 8.210 nan 0.000 0.417 35 H N 0.542 119.505 119.070 -0.179 0.000 2.390 35 H HA -0.258 4.297 4.556 -0.001 0.000 0.298 35 H C 2.104 177.374 175.328 -0.095 0.000 1.106 35 H CA 2.115 58.048 56.048 -0.192 0.000 1.297 35 H CB -0.011 29.578 29.762 -0.288 0.000 1.375 35 H HN 0.492 nan 8.280 nan 0.000 0.509 36 H N -0.301 118.715 119.070 -0.090 0.000 2.462 36 H HA -0.039 4.517 4.556 -0.001 0.000 0.292 36 H C 2.321 177.586 175.328 -0.105 0.000 1.049 36 H CA 0.287 56.252 56.048 -0.139 0.000 1.334 36 H CB 0.426 30.158 29.762 -0.051 0.000 1.404 36 H HN 0.159 nan 8.280 nan 0.000 0.544 37 K N 0.741 121.172 120.400 0.052 0.000 2.032 37 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 37 K C 2.071 178.657 176.600 -0.023 0.000 1.048 37 K CA 1.158 57.454 56.287 0.015 0.000 0.927 37 K CB -0.262 32.248 32.500 0.016 0.000 0.712 37 K HN 0.376 nan 8.250 nan 0.000 0.441 38 I N 0.432 120.977 120.570 -0.042 0.000 2.193 38 I HA -0.248 3.921 4.170 -0.001 0.000 0.240 38 I C 2.357 178.423 176.117 -0.086 0.000 1.084 38 I CA 0.525 61.794 61.300 -0.051 0.000 1.365 38 I CB -0.283 37.723 38.000 0.010 0.000 1.064 38 I HN -0.023 nan 8.210 nan 0.000 0.410 39 L N 1.182 122.296 121.223 -0.182 0.000 2.127 39 L HA -0.178 4.161 4.340 -0.001 0.000 0.211 39 L C 2.562 179.391 176.870 -0.068 0.000 1.089 39 L CA 1.938 56.672 54.840 -0.176 0.000 0.757 39 L CB -0.810 41.063 42.059 -0.310 0.000 0.899 39 L HN 0.230 nan 8.230 nan 0.000 0.434 40 A N -0.751 122.040 122.820 -0.048 0.000 1.908 40 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 40 A C 2.211 179.784 177.584 -0.018 0.000 1.181 40 A CA 2.104 54.124 52.037 -0.028 0.000 0.627 40 A CB -0.807 18.178 19.000 -0.024 0.000 0.818 40 A HN 0.475 nan 8.150 nan 0.000 0.445 41 L N -0.846 120.361 121.223 -0.027 0.000 2.240 41 L HA -0.013 4.326 4.340 -0.001 0.000 0.211 41 L C 2.150 179.024 176.870 0.007 0.000 1.106 41 L CA 0.447 55.275 54.840 -0.021 0.000 0.793 41 L CB -0.350 41.670 42.059 -0.065 0.000 0.927 41 L HN 0.311 nan 8.230 nan 0.000 0.446 42 L N -0.420 120.804 121.223 0.002 0.000 2.478 42 L HA -0.061 4.278 4.340 -0.001 0.000 0.223 42 L C 2.109 179.003 176.870 0.041 0.000 1.140 42 L CA 0.690 55.546 54.840 0.027 0.000 0.842 42 L CB -0.165 41.905 42.059 0.019 0.000 0.953 42 L HN 0.241 nan 8.230 nan 0.000 0.452 43 K N -0.996 119.421 120.400 0.029 0.000 2.474 43 K HA 0.165 4.484 4.320 -0.001 0.000 0.204 43 K C 0.932 177.556 176.600 0.039 0.000 1.220 43 K CA 0.269 56.577 56.287 0.035 0.000 0.966 43 K CB 0.928 33.440 32.500 0.019 0.000 1.049 43 K HN 0.232 nan 8.250 nan 0.000 0.554 44 S N -0.710 115.011 115.700 0.035 0.000 2.747 44 S HA 0.702 5.172 4.470 -0.001 0.000 0.300 44 S C 0.760 175.397 174.600 0.062 0.000 1.121 44 S CA 0.260 58.484 58.200 0.040 0.000 0.995 44 S CB 1.974 65.188 63.200 0.024 0.000 1.113 44 S HN 0.412 nan 8.310 nan 0.000 0.547 45 G N 0.414 109.253 108.800 0.066 0.000 2.569 45 G HA2 0.101 4.061 3.960 -0.001 0.000 0.259 45 G HA3 0.101 4.061 3.960 -0.001 0.000 0.259 45 G C 0.341 175.311 174.900 0.115 0.000 1.263 45 G CA -0.215 44.940 45.100 0.092 0.000 0.928 45 G HN 1.823 nan 8.290 nan 0.000 0.572 46 G N -0.160 108.734 108.800 0.157 0.000 2.365 46 G HA2 0.457 4.416 3.960 -0.001 0.000 0.249 46 G HA3 0.457 4.416 3.960 -0.001 0.000 0.249 46 G C 0.137 175.148 174.900 0.185 0.000 1.288 46 G CA 0.538 45.743 45.100 0.175 0.000 0.887 46 G HN 0.687 nan 8.290 nan 0.000 0.524 47 K N 2.668 123.187 120.400 0.198 0.000 2.268 47 K HA 0.331 4.650 4.320 -0.001 0.000 0.276 47 K C 0.719 177.561 176.600 0.403 0.000 1.080 47 K CA -0.549 55.896 56.287 0.264 0.000 0.910 47 K CB -0.008 32.650 32.500 0.263 0.000 1.163 47 K HN 0.503 nan 8.250 nan 0.000 0.465 48 L N 4.295 125.679 121.223 0.268 0.000 3.737 48 L HA -0.296 4.043 4.340 -0.001 0.000 0.418 48 L C 0.952 177.977 176.870 0.258 0.000 1.216 48 L CA -0.274 54.680 54.840 0.191 0.000 0.915 48 L CB -1.449 40.667 42.059 0.096 0.000 1.834 48 L HN 0.674 nan 8.230 nan 0.000 0.943 49 L N 0.275 121.666 121.223 0.280 0.000 2.012 49 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 49 L C 2.670 179.665 176.870 0.208 0.000 1.073 49 L CA 2.267 57.300 54.840 0.323 0.000 0.748 49 L CB -0.297 41.903 42.059 0.235 0.000 0.891 49 L HN 0.299 nan 8.230 nan 0.000 0.431 50 R N -0.491 119.983 120.500 -0.042 0.000 2.075 50 R HA -0.068 4.272 4.340 -0.001 0.000 0.232 50 R C -0.301 176.015 176.300 0.027 0.000 1.126 50 R CA 1.633 57.649 56.100 -0.141 0.000 0.963 50 R CB -1.570 28.463 30.300 -0.445 0.000 0.858 50 R HN 0.389 nan 8.270 nan 0.000 0.435 51 P HA -0.081 nan 4.420 nan 0.000 0.220 51 P C 1.119 178.438 177.300 0.031 0.000 1.148 51 P CA 1.511 64.593 63.100 -0.030 0.000 0.803 51 P CB -0.103 31.553 31.700 -0.073 0.000 0.782 52 G N -1.111 107.609 108.800 -0.133 0.000 2.446 52 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.217 52 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.217 52 G C 1.230 176.064 174.900 -0.111 0.000 1.168 52 G CA 0.671 45.524 45.100 -0.411 0.000 0.771 52 G HN 0.200 nan 8.290 nan 0.000 0.551 53 Y N -0.272 120.107 120.300 0.132 0.000 2.181 53 Y HA -0.042 4.508 4.550 -0.001 0.000 0.288 53 Y C 2.399 178.491 175.900 0.319 0.000 1.146 53 Y CA 1.237 59.484 58.100 0.245 0.000 1.164 53 Y CB -0.666 37.971 38.460 0.294 0.000 0.982 53 Y HN 0.244 nan 8.280 nan 0.000 0.515 54 F N -0.774 119.307 119.950 0.218 0.000 2.065 54 F HA -0.360 4.166 4.527 -0.001 0.000 0.298 54 F C 2.013 177.839 175.800 0.044 0.000 1.112 54 F CA 1.839 59.882 58.000 0.071 0.000 1.212 54 F CB -0.794 38.137 39.000 -0.115 0.000 0.975 54 F HN 0.050 nan 8.300 nan 0.000 0.476 55 Y N -0.008 120.444 120.300 0.252 0.000 2.263 55 Y HA -0.143 4.406 4.550 -0.001 0.000 0.292 55 Y C 2.313 178.179 175.900 -0.056 0.000 1.130 55 Y CA 0.989 59.129 58.100 0.067 0.000 1.179 55 Y CB -0.205 38.261 38.460 0.011 0.000 0.998 55 Y HN 0.065 nan 8.280 nan 0.000 0.532 56 L N -1.558 119.717 121.223 0.088 0.000 2.012 56 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 56 L C 1.988 178.795 176.870 -0.106 0.000 1.073 56 L CA 1.406 56.208 54.840 -0.064 0.000 0.748 56 L CB -0.604 41.371 42.059 -0.141 0.000 0.891 56 L HN 0.189 nan 8.230 nan 0.000 0.431 57 F N 0.164 120.143 119.950 0.048 0.000 2.269 57 F HA -0.213 4.313 4.527 -0.001 0.000 0.301 57 F C 2.902 178.719 175.800 0.030 0.000 1.082 57 F CA 1.472 59.550 58.000 0.129 0.000 1.360 57 F CB -0.509 38.553 39.000 0.103 0.000 1.041 57 F HN 0.168 nan 8.300 nan 0.000 0.512 58 S N -1.089 114.625 115.700 0.023 0.000 2.474 58 S HA -0.150 4.319 4.470 -0.001 0.000 0.235 58 S C 1.896 176.494 174.600 -0.004 0.000 0.997 58 S CA 1.191 59.350 58.200 -0.069 0.000 0.949 58 S CB -1.247 61.838 63.200 -0.191 0.000 0.766 58 S HN 0.463 nan 8.310 nan 0.000 0.517 59 T N -1.927 112.589 114.554 -0.063 0.000 3.118 59 T HA 0.187 4.536 4.350 -0.001 0.000 0.260 59 T C 1.023 175.626 174.700 -0.161 0.000 1.139 59 T CA 0.070 62.092 62.100 -0.130 0.000 1.085 59 T CB -0.918 67.825 68.868 -0.209 0.000 0.934 59 T HN 0.432 nan 8.240 nan 0.000 0.518 60 F N 1.903 121.850 119.950 -0.005 0.000 2.802 60 F HA 0.403 4.930 4.527 -0.000 0.000 0.300 60 F C 1.604 177.402 175.800 -0.004 0.000 1.168 60 F CA -0.271 57.731 58.000 0.004 0.000 1.433 60 F CB 0.116 39.137 39.000 0.035 0.000 1.115 60 F HN 0.410 nan 8.300 nan 0.000 0.582 61 G N -0.257 108.621 108.800 0.131 0.000 2.694 61 G HA2 0.300 4.259 3.960 -0.001 0.000 0.290 61 G HA3 0.300 4.259 3.960 -0.001 0.000 0.290 61 G C -0.735 174.184 174.900 0.031 0.000 1.386 61 G CA -0.657 44.484 45.100 0.069 0.000 0.872 61 G HN 0.031 nan 8.290 nan 0.000 0.475 62 N N -1.310 117.401 118.700 0.020 0.000 2.387 62 N HA 0.205 4.945 4.740 -0.001 0.000 0.259 62 N C 1.048 176.562 175.510 0.007 0.000 1.369 62 N CA 0.482 53.539 53.050 0.012 0.000 0.867 62 N CB 0.821 39.316 38.487 0.012 0.000 1.341 62 N HN 0.501 nan 8.380 nan 0.000 0.495 63 A N 0.068 122.888 122.820 0.000 0.000 2.016 63 A HA 0.540 4.859 4.320 -0.001 0.000 0.217 63 A C 1.189 178.773 177.584 -0.001 0.000 1.162 63 A CA 0.953 52.988 52.037 -0.003 0.000 0.662 63 A CB -0.196 18.796 19.000 -0.012 0.000 0.812 63 A HN 0.529 nan 8.150 nan 0.000 0.450 64 A N -0.131 122.690 122.820 0.001 0.000 2.320 64 A HA 0.590 4.909 4.320 -0.001 0.000 0.334 64 A C 0.578 178.174 177.584 0.020 0.000 1.147 64 A CA 0.146 52.189 52.037 0.010 0.000 0.820 64 A CB 0.167 19.174 19.000 0.013 0.000 1.218 64 A HN 0.570 nan 8.150 nan 0.000 0.482 65 T N -0.377 114.189 114.554 0.019 0.000 2.813 65 T HA 0.352 4.701 4.350 -0.001 0.000 0.297 65 T C -1.996 172.723 174.700 0.032 0.000 1.036 65 T CA -1.030 61.081 62.100 0.019 0.000 1.044 65 T CB 0.501 69.375 68.868 0.010 0.000 0.993 65 T HN 0.293 nan 8.240 nan 0.000 0.535 66 P HA 0.010 nan 4.420 nan 0.000 0.218 66 P C 1.631 178.938 177.300 0.012 0.000 1.149 66 P CA 1.301 64.427 63.100 0.044 0.000 0.817 66 P CB -0.280 31.429 31.700 0.016 0.000 0.785 67 A N -0.268 122.539 122.820 -0.020 0.000 1.902 67 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 67 A C 2.232 179.781 177.584 -0.058 0.000 1.181 67 A CA 1.631 53.628 52.037 -0.066 0.000 0.623 67 A CB -1.311 17.665 19.000 -0.039 0.000 0.818 67 A HN 0.181 nan 8.150 nan 0.000 0.443 68 Q N -0.334 119.460 119.800 -0.010 0.000 2.050 68 Q HA -0.087 4.253 4.340 -0.001 0.000 0.202 68 Q C 2.097 178.118 176.000 0.035 0.000 0.980 68 Q CA 1.487 57.295 55.803 0.008 0.000 0.840 68 Q CB -0.368 28.383 28.738 0.021 0.000 0.898 68 Q HN 0.663 nan 8.270 nan 0.000 0.424 69 L N 0.521 121.791 121.223 0.079 0.000 2.042 69 L HA -0.262 4.077 4.340 -0.001 0.000 0.210 69 L C 2.690 179.569 176.870 0.014 0.000 1.076 69 L CA 1.433 56.374 54.840 0.168 0.000 0.749 69 L CB -0.461 41.736 42.059 0.230 0.000 0.893 69 L HN 0.370 nan 8.230 nan 0.000 0.432 70 Q N -0.033 119.757 119.800 -0.017 0.000 2.119 70 Q HA -0.194 4.145 4.340 -0.001 0.000 0.201 70 Q C 2.262 178.114 176.000 -0.246 0.000 0.972 70 Q CA 1.547 57.268 55.803 -0.136 0.000 0.847 70 Q CB -0.006 28.549 28.738 -0.304 0.000 0.903 70 Q HN 0.508 nan 8.270 nan 0.000 0.433 71 A N 0.339 123.051 122.820 -0.180 0.000 1.930 71 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 71 A C 2.231 179.741 177.584 -0.123 0.000 1.175 71 A CA 1.401 53.395 52.037 -0.072 0.000 0.627 71 A CB -1.184 17.801 19.000 -0.025 0.000 0.815 71 A HN 0.586 nan 8.150 nan 0.000 0.443 72 G N -0.269 108.439 108.800 -0.153 0.000 2.459 72 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.217 72 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.217 72 G C 1.766 176.252 174.900 -0.691 0.000 1.183 72 G CA 1.569 46.542 45.100 -0.210 0.000 0.776 72 G HN 0.797 nan 8.290 nan 0.000 0.552 73 A N 1.038 123.142 122.820 -1.194 0.000 1.930 73 A HA 0.310 4.629 4.320 -0.001 0.000 0.217 73 A C 2.808 180.142 177.584 -0.417 0.000 1.175 73 A CA 2.193 53.537 52.037 -1.156 0.000 0.627 73 A CB -0.742 17.644 19.000 -1.022 0.000 0.815 73 A HN 0.812 nan 8.150 nan 0.000 0.443 74 A N -0.095 122.604 122.820 -0.202 0.000 1.933 74 A HA 0.168 4.487 4.320 -0.001 0.000 0.218 74 A C 2.482 180.066 177.584 -0.001 0.000 1.175 74 A CA 2.000 54.035 52.037 -0.004 0.000 0.628 74 A CB -0.949 18.177 19.000 0.208 0.000 0.814 74 A HN 1.022 nan 8.150 nan 0.000 0.444 75 A N 0.153 122.961 122.820 -0.020 0.000 1.902 75 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 75 A C 2.030 179.755 177.584 0.236 0.000 1.181 75 A CA 1.557 53.661 52.037 0.110 0.000 0.623 75 A CB -0.504 18.443 19.000 -0.087 0.000 0.818 75 A HN 0.410 nan 8.150 nan 0.000 0.443 76 I N -0.169 120.466 120.570 0.109 0.000 2.091 76 I HA -0.235 3.934 4.170 -0.001 0.000 0.239 76 I C 2.500 178.632 176.117 0.025 0.000 1.061 76 I CA 2.208 63.551 61.300 0.072 0.000 1.317 76 I CB -1.386 36.575 38.000 -0.066 0.000 1.031 76 I HN 0.407 nan 8.210 nan 0.000 0.401 77 E N 1.046 121.245 120.200 -0.002 0.000 2.150 77 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 77 E C 2.159 178.785 176.600 0.044 0.000 0.985 77 E CA 1.019 57.445 56.400 0.043 0.000 0.814 77 E CB -0.257 29.462 29.700 0.032 0.000 0.752 77 E HN 0.480 nan 8.360 nan 0.000 0.466 78 I N -0.148 120.433 120.570 0.018 0.000 2.202 78 I HA -0.221 3.949 4.170 -0.001 0.000 0.242 78 I C 2.198 178.247 176.117 -0.114 0.000 1.091 78 I CA 0.592 61.870 61.300 -0.037 0.000 1.368 78 I CB -0.236 37.756 38.000 -0.015 0.000 1.058 78 I HN 0.209 nan 8.210 nan 0.000 0.410 79 L N 0.559 121.692 121.223 -0.151 0.000 2.012 79 L HA -0.299 4.040 4.340 -0.001 0.000 0.210 79 L C 2.628 179.442 176.870 -0.094 0.000 1.073 79 L CA 2.148 56.806 54.840 -0.303 0.000 0.748 79 L CB -0.919 40.785 42.059 -0.592 0.000 0.891 79 L HN 0.288 nan 8.230 nan 0.000 0.431 80 H N -1.052 117.941 119.070 -0.127 0.000 2.289 80 H HA -0.164 4.392 4.556 -0.001 0.000 0.296 80 H C 2.051 177.332 175.328 -0.079 0.000 1.091 80 H CA 2.521 58.518 56.048 -0.086 0.000 1.274 80 H CB -0.547 29.167 29.762 -0.080 0.000 1.364 80 H HN 0.209 nan 8.280 nan 0.000 0.490 81 V N 0.167 119.959 119.914 -0.204 0.000 2.358 81 V HA -0.149 3.971 4.120 -0.001 0.000 0.246 81 V C 2.778 178.705 176.094 -0.279 0.000 1.047 81 V CA 1.685 63.818 62.300 -0.278 0.000 1.035 81 V CB -1.231 30.494 31.823 -0.164 0.000 0.658 81 V HN 0.720 nan 8.190 nan 0.000 0.452 82 G N 0.610 109.212 108.800 -0.329 0.000 2.446 82 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.217 82 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.217 82 G C 1.792 176.445 174.900 -0.412 0.000 1.168 82 G CA 1.888 46.633 45.100 -0.591 0.000 0.771 82 G HN 0.577 nan 8.290 nan 0.000 0.551 83 T N -0.578 113.900 114.554 -0.126 0.000 2.867 83 T HA 0.103 4.452 4.350 -0.001 0.000 0.268 83 T C 2.416 177.098 174.700 -0.031 0.000 1.057 83 T CA 0.905 63.013 62.100 0.013 0.000 1.136 83 T CB -0.201 68.704 68.868 0.063 0.000 0.874 83 T HN 0.189 nan 8.240 nan 0.000 0.466 84 L N 0.036 121.183 121.223 -0.127 0.000 2.056 84 L HA 0.110 4.449 4.340 -0.001 0.000 0.207 84 L C 2.757 179.590 176.870 -0.062 0.000 1.078 84 L CA 1.089 55.861 54.840 -0.113 0.000 0.749 84 L CB -0.457 41.468 42.059 -0.223 0.000 0.901 84 L HN 0.255 nan 8.230 nan 0.000 0.433 85 I N -0.867 119.648 120.570 -0.092 0.000 2.179 85 I HA -0.351 3.819 4.170 -0.001 0.000 0.242 85 I C 2.387 178.559 176.117 0.092 0.000 1.088 85 I CA 1.541 62.822 61.300 -0.032 0.000 1.357 85 I CB -0.525 37.422 38.000 -0.088 0.000 1.051 85 I HN 0.336 nan 8.210 nan 0.000 0.409 86 H N -0.445 118.594 119.070 -0.051 0.000 2.457 86 H HA -0.189 4.367 4.556 -0.001 0.000 0.294 86 H C 1.654 176.977 175.328 -0.009 0.000 1.064 86 H CA 1.029 57.070 56.048 -0.012 0.000 1.330 86 H CB 0.056 29.848 29.762 0.050 0.000 1.395 86 H HN 0.308 nan 8.280 nan 0.000 0.541 87 D N 0.488 120.955 120.400 0.111 0.000 2.309 87 D HA -0.123 4.516 4.640 -0.001 0.000 0.212 87 D C 1.338 177.655 176.300 0.027 0.000 0.968 87 D CA 0.766 54.798 54.000 0.053 0.000 0.882 87 D CB -0.109 40.712 40.800 0.035 0.000 0.918 87 D HN 0.224 nan 8.370 nan 0.000 0.503 88 D N -0.678 119.739 120.400 0.028 0.000 2.277 88 D HA -0.018 4.622 4.640 -0.001 0.000 0.208 88 D C 0.372 176.672 176.300 0.001 0.000 0.962 88 D CA 0.101 54.108 54.000 0.012 0.000 0.865 88 D CB 0.158 40.964 40.800 0.011 0.000 0.939 88 D HN 0.062 nan 8.370 nan 0.000 0.510 89 V N 1.861 121.770 119.914 -0.008 0.000 3.032 89 V HA -0.007 4.112 4.120 -0.001 0.000 0.307 89 V C 0.934 177.013 176.094 -0.026 0.000 1.097 89 V CA 0.163 62.441 62.300 -0.037 0.000 1.191 89 V CB 0.545 32.317 31.823 -0.085 0.000 0.964 89 V HN 0.039 nan 8.190 nan 0.000 0.494 106 Y N 2.640 122.936 120.300 -0.007 0.000 2.228 106 Y HA 0.006 4.555 4.550 -0.001 0.000 0.285 106 Y C 2.211 178.113 175.900 0.003 0.000 1.178 106 Y CA 1.970 60.071 58.100 0.000 0.000 1.202 106 Y CB -0.551 37.914 38.460 0.009 0.000 0.974 106 Y HN 0.385 nan 8.280 nan 0.000 0.527 107 G N -0.192 108.751 108.800 0.238 0.000 2.471 107 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.219 107 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.219 107 G C 1.465 176.366 174.900 0.001 0.000 1.125 107 G CA 0.629 45.806 45.100 0.128 0.000 0.775 107 G HN 0.493 nan 8.290 nan 0.000 0.548 108 Q N 0.207 119.993 119.800 -0.023 0.000 2.119 108 Q HA -0.090 4.249 4.340 -0.001 0.000 0.201 108 Q C 2.665 178.572 176.000 -0.155 0.000 0.972 108 Q CA 0.864 56.623 55.803 -0.073 0.000 0.847 108 Q CB -0.081 28.621 28.738 -0.061 0.000 0.903 108 Q HN 0.295 nan 8.270 nan 0.000 0.433 109 R N 0.680 121.054 120.500 -0.210 0.000 2.139 109 R HA -0.127 4.212 4.340 -0.001 0.000 0.243 109 R C 1.874 178.028 176.300 -0.243 0.000 1.145 109 R CA 1.776 57.686 56.100 -0.317 0.000 0.976 109 R CB -0.163 29.925 30.300 -0.353 0.000 0.866 109 R HN 0.366 nan 8.270 nan 0.000 0.449 110 N N -0.261 118.352 118.700 -0.144 0.000 2.173 110 N HA -0.037 4.703 4.740 -0.001 0.000 0.184 110 N C 1.561 177.072 175.510 0.001 0.000 1.025 110 N CA 1.484 54.512 53.050 -0.038 0.000 0.852 110 N CB -0.542 37.941 38.487 -0.006 0.000 0.998 110 N HN 0.218 nan 8.380 nan 0.000 0.427 111 A N 1.402 124.214 122.820 -0.015 0.000 1.908 111 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 111 A C 2.316 179.946 177.584 0.077 0.000 1.181 111 A CA 1.064 53.117 52.037 0.028 0.000 0.627 111 A CB -0.777 18.229 19.000 0.009 0.000 0.818 111 A HN 0.219 nan 8.150 nan 0.000 0.445 112 I N -2.132 118.397 120.570 -0.068 0.000 2.179 112 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 112 I C 2.449 178.623 176.117 0.094 0.000 1.088 112 I CA 1.614 62.848 61.300 -0.110 0.000 1.357 112 I CB -0.488 37.301 38.000 -0.352 0.000 1.051 112 I HN 0.439 nan 8.210 nan 0.000 0.409 113 Y N 0.488 120.821 120.300 0.056 0.000 2.263 113 Y HA -0.179 4.370 4.550 -0.001 0.000 0.292 113 Y C 2.696 178.627 175.900 0.052 0.000 1.130 113 Y CA 0.485 58.614 58.100 0.047 0.000 1.179 113 Y CB -0.264 38.185 38.460 -0.018 0.000 0.998 113 Y HN 0.143 nan 8.280 nan 0.000 0.532 114 A N 0.473 123.397 122.820 0.174 0.000 1.877 114 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 114 A C 2.493 180.074 177.584 -0.005 0.000 1.186 114 A CA 1.815 53.906 52.037 0.091 0.000 0.620 114 A CB -1.557 17.466 19.000 0.039 0.000 0.822 114 A HN 0.479 nan 8.150 nan 0.000 0.443 115 G N -0.271 108.465 108.800 -0.106 0.000 2.476 115 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.218 115 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.218 115 G C 1.162 175.631 174.900 -0.719 0.000 1.164 115 G CA 1.439 46.124 45.100 -0.691 0.000 0.768 115 G HN 0.468 nan 8.290 nan 0.000 0.560 116 D N -0.451 119.905 120.400 -0.074 0.000 2.149 116 D HA -0.052 4.587 4.640 -0.001 0.000 0.201 116 D C 1.932 178.257 176.300 0.042 0.000 0.972 116 D CA 0.259 54.325 54.000 0.111 0.000 0.835 116 D CB -0.359 40.629 40.800 0.312 0.000 0.966 116 D HN 0.266 nan 8.370 nan 0.000 0.476 117 F N 1.121 121.020 119.950 -0.085 0.000 2.126 117 F HA -0.210 4.316 4.527 -0.001 0.000 0.299 117 F C 2.057 177.752 175.800 -0.175 0.000 1.096 117 F CA 1.265 59.207 58.000 -0.097 0.000 1.255 117 F CB -0.165 38.788 39.000 -0.079 0.000 0.997 117 F HN -0.158 nan 8.300 nan 0.000 0.479 118 M N -0.646 118.733 119.600 -0.367 0.000 2.159 118 M HA -0.177 4.302 4.480 -0.001 0.000 0.263 118 M C 2.209 178.226 176.300 -0.472 0.000 1.063 118 M CA 1.398 56.387 55.300 -0.518 0.000 1.110 118 M CB -1.550 30.741 32.600 -0.514 0.000 1.374 118 M HN 0.159 nan 8.290 nan 0.000 0.411 119 F N 0.802 120.554 119.950 -0.330 0.000 2.171 119 F HA -0.154 4.372 4.527 -0.001 0.000 0.300 119 F C 2.868 178.288 175.800 -0.632 0.000 1.090 119 F CA 1.709 59.432 58.000 -0.460 0.000 1.293 119 F CB -1.979 36.784 39.000 -0.394 0.000 1.013 119 F HN 0.308 nan 8.300 nan 0.000 0.486 120 T N -2.230 112.175 114.554 -0.249 0.000 2.812 120 T HA -0.086 4.263 4.350 -0.001 0.000 0.264 120 T C 2.030 176.586 174.700 -0.241 0.000 1.042 120 T CA 1.448 63.426 62.100 -0.203 0.000 1.140 120 T CB -0.993 67.834 68.868 -0.070 0.000 0.870 120 T HN 0.068 nan 8.240 nan 0.000 0.445 121 V N 0.640 120.319 119.914 -0.392 0.000 2.407 121 V HA -0.089 4.030 4.120 -0.001 0.000 0.248 121 V C 2.224 178.216 176.094 -0.171 0.000 1.055 121 V CA 1.858 63.956 62.300 -0.338 0.000 1.049 121 V CB -1.164 30.344 31.823 -0.525 0.000 0.662 121 V HN 0.613 nan 8.190 nan 0.000 0.455 122 Y N 0.651 120.768 120.300 -0.305 0.000 2.040 122 Y HA -0.361 4.189 4.550 -0.001 0.000 0.275 122 Y C 2.310 178.149 175.900 -0.102 0.000 1.171 122 Y CA 2.349 60.316 58.100 -0.223 0.000 1.123 122 Y CB -0.473 37.843 38.460 -0.241 0.000 0.963 122 Y HN 0.220 nan 8.280 nan 0.000 0.493 123 F N 0.048 119.867 119.950 -0.219 0.000 2.126 123 F HA -0.254 4.272 4.527 -0.001 0.000 0.299 123 F C 2.347 177.994 175.800 -0.255 0.000 1.096 123 F CA 0.913 58.719 58.000 -0.323 0.000 1.255 123 F CB -0.467 38.459 39.000 -0.123 0.000 0.997 123 F HN 0.199 nan 8.300 nan 0.000 0.479 124 D N 0.052 120.460 120.400 0.013 0.000 2.123 124 D HA -0.176 4.463 4.640 -0.001 0.000 0.196 124 D C 2.141 178.403 176.300 -0.064 0.000 0.992 124 D CA 1.315 55.300 54.000 -0.025 0.000 0.833 124 D CB -0.082 40.695 40.800 -0.039 0.000 0.954 124 D HN 0.082 nan 8.370 nan 0.000 0.455 125 Q N -0.096 119.643 119.800 -0.102 0.000 2.119 125 Q HA -0.044 4.296 4.340 -0.001 0.000 0.201 125 Q C 2.525 178.427 176.000 -0.164 0.000 0.972 125 Q CA 0.459 56.209 55.803 -0.089 0.000 0.847 125 Q CB -0.575 28.125 28.738 -0.062 0.000 0.903 125 Q HN 0.277 nan 8.270 nan 0.000 0.433 126 V N 1.322 121.045 119.914 -0.319 0.000 2.287 126 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 126 V C 2.355 178.334 176.094 -0.191 0.000 1.053 126 V CA 1.674 63.727 62.300 -0.413 0.000 1.027 126 V CB -0.639 30.792 31.823 -0.654 0.000 0.646 126 V HN 0.234 nan 8.190 nan 0.000 0.447 127 L N 0.219 121.360 121.223 -0.136 0.000 2.056 127 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 127 L C 2.426 179.268 176.870 -0.046 0.000 1.078 127 L CA 2.128 56.923 54.840 -0.075 0.000 0.749 127 L CB -0.774 41.252 42.059 -0.055 0.000 0.901 127 L HN 0.249 nan 8.230 nan 0.000 0.433 128 K N -0.839 119.536 120.400 -0.042 0.000 2.147 128 K HA -0.174 4.145 4.320 -0.001 0.000 0.205 128 K C 2.164 178.755 176.600 -0.014 0.000 1.049 128 K CA 1.454 57.732 56.287 -0.016 0.000 0.936 128 K CB -0.144 32.359 32.500 0.005 0.000 0.722 128 K HN 0.594 nan 8.250 nan 0.000 0.446 129 S N -1.049 114.636 115.700 -0.025 0.000 2.423 129 S HA -0.059 4.411 4.470 -0.001 0.000 0.231 129 S C 0.825 175.437 174.600 0.019 0.000 1.014 129 S CA 0.930 59.132 58.200 0.003 0.000 0.965 129 S CB 0.042 63.252 63.200 0.017 0.000 0.785 129 S HN 0.267 nan 8.310 nan 0.000 0.495 130 T N -0.067 114.492 114.554 0.008 0.000 2.957 130 T HA 0.453 4.802 4.350 -0.001 0.000 0.336 130 T C 0.158 174.859 174.700 0.003 0.000 1.462 130 T CA 0.028 62.137 62.100 0.014 0.000 1.073 130 T CB 1.615 70.504 68.868 0.035 0.000 1.319 130 T HN 0.240 nan 8.240 nan 0.000 0.485 131 T N -0.459 114.096 114.554 0.002 0.000 3.054 131 T HA 0.259 4.608 4.350 -0.001 0.000 0.255 131 T C 0.281 174.981 174.700 -0.001 0.000 1.035 131 T CA -0.149 61.949 62.100 -0.003 0.000 0.941 131 T CB 0.046 68.911 68.868 -0.004 0.000 1.026 131 T HN 0.474 nan 8.240 nan 0.000 0.533 132 D N 2.054 122.457 120.400 0.005 0.000 2.336 132 D HA 0.147 4.787 4.640 -0.001 0.000 0.249 132 D C 1.256 177.564 176.300 0.013 0.000 1.213 132 D CA -0.415 53.590 54.000 0.008 0.000 0.870 132 D CB 1.015 41.821 40.800 0.010 0.000 1.076 132 D HN 0.241 nan 8.370 nan 0.000 0.483 133 R N 2.503 123.006 120.500 0.005 0.000 2.127 133 R HA -0.168 4.172 4.340 -0.001 0.000 0.238 133 R C 1.678 177.987 176.300 0.014 0.000 1.134 133 R CA 1.800 57.901 56.100 0.002 0.000 0.975 133 R CB 0.060 30.355 30.300 -0.008 0.000 0.865 133 R HN 0.481 nan 8.270 nan 0.000 0.447 134 S N 0.153 115.867 115.700 0.022 0.000 2.428 134 S HA -0.045 4.424 4.470 -0.001 0.000 0.230 134 S C 2.066 176.707 174.600 0.068 0.000 1.014 134 S CA 0.565 58.786 58.200 0.034 0.000 0.957 134 S CB -0.273 62.948 63.200 0.035 0.000 0.784 134 S HN 0.323 nan 8.310 nan 0.000 0.499 135 L N 0.741 122.013 121.223 0.081 0.000 2.093 135 L HA 0.036 4.376 4.340 -0.001 0.000 0.208 135 L C 2.500 179.468 176.870 0.164 0.000 1.085 135 L CA 1.060 55.975 54.840 0.125 0.000 0.755 135 L CB -0.625 41.495 42.059 0.102 0.000 0.904 135 L HN 0.300 nan 8.230 nan 0.000 0.435 136 I N -0.402 120.234 120.570 0.110 0.000 2.179 136 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 136 I C 2.680 178.849 176.117 0.088 0.000 1.088 136 I CA 1.182 62.537 61.300 0.092 0.000 1.357 136 I CB -0.230 37.772 38.000 0.004 0.000 1.051 136 I HN 0.277 nan 8.210 nan 0.000 0.409 137 Q N 1.338 121.165 119.800 0.046 0.000 2.124 137 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 137 Q C 1.965 177.989 176.000 0.040 0.000 0.977 137 Q CA 1.754 57.570 55.803 0.021 0.000 0.850 137 Q CB -0.406 28.329 28.738 -0.006 0.000 0.901 137 Q HN 0.408 nan 8.270 nan 0.000 0.429 138 N N -0.800 117.931 118.700 0.052 0.000 2.094 138 N HA -0.241 4.498 4.740 -0.001 0.000 0.191 138 N C 1.633 177.161 175.510 0.029 0.000 1.023 138 N CA 1.454 54.513 53.050 0.015 0.000 0.857 138 N CB -0.182 38.330 38.487 0.042 0.000 1.013 138 N HN 0.471 nan 8.380 nan 0.000 0.426 139 H N 0.814 119.941 119.070 0.095 0.000 2.321 139 H HA -0.042 4.513 4.556 -0.001 0.000 0.300 139 H C 2.364 177.806 175.328 0.190 0.000 1.087 139 H CA 1.341 57.486 56.048 0.162 0.000 1.319 139 H CB -0.144 29.695 29.762 0.129 0.000 1.379 139 H HN 0.291 nan 8.280 nan 0.000 0.501 140 I N 0.807 121.528 120.570 0.252 0.000 2.226 140 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 140 I C 2.042 178.248 176.117 0.147 0.000 1.100 140 I CA 1.234 62.646 61.300 0.186 0.000 1.374 140 I CB -0.196 37.832 38.000 0.046 0.000 1.057 140 I HN 0.101 nan 8.210 nan 0.000 0.413 141 D N 1.150 121.595 120.400 0.075 0.000 2.144 141 D HA -0.149 4.490 4.640 -0.001 0.000 0.199 141 D C 2.268 178.624 176.300 0.092 0.000 0.984 141 D CA 1.572 55.593 54.000 0.034 0.000 0.834 141 D CB -0.217 40.564 40.800 -0.031 0.000 0.955 141 D HN 0.366 nan 8.370 nan 0.000 0.465 142 A N 0.918 123.789 122.820 0.084 0.000 1.877 142 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 142 A C 2.208 179.848 177.584 0.093 0.000 1.186 142 A CA 1.605 53.684 52.037 0.070 0.000 0.620 142 A CB -0.657 18.370 19.000 0.046 0.000 0.822 142 A HN 0.228 nan 8.150 nan 0.000 0.443 143 M N -1.436 118.248 119.600 0.140 0.000 2.117 143 M HA -0.220 4.259 4.480 -0.001 0.000 0.262 143 M C 2.105 178.438 176.300 0.054 0.000 1.065 143 M CA 2.464 57.812 55.300 0.080 0.000 1.114 143 M CB -0.330 32.355 32.600 0.142 0.000 1.361 143 M HN 0.700 nan 8.290 nan 0.000 0.408 144 H N 0.114 119.189 119.070 0.008 0.000 2.319 144 H HA -0.124 4.431 4.556 -0.001 0.000 0.299 144 H C 2.043 177.352 175.328 -0.031 0.000 1.092 144 H CA 2.388 58.426 56.048 -0.017 0.000 1.302 144 H CB 0.034 29.793 29.762 -0.006 0.000 1.373 144 H HN 0.341 nan 8.280 nan 0.000 0.497 145 R N -0.198 120.373 120.500 0.118 0.000 2.081 145 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 145 R C 2.525 178.808 176.300 -0.030 0.000 1.131 145 R CA 1.702 57.830 56.100 0.047 0.000 0.960 145 R CB -0.293 30.045 30.300 0.064 0.000 0.856 145 R HN 0.402 nan 8.270 nan 0.000 0.436 146 I N 0.843 121.399 120.570 -0.022 0.000 2.179 146 I HA -0.314 3.855 4.170 -0.001 0.000 0.242 146 I C 2.267 178.336 176.117 -0.080 0.000 1.088 146 I CA 1.425 62.704 61.300 -0.035 0.000 1.357 146 I CB -0.245 37.745 38.000 -0.016 0.000 1.051 146 I HN 0.133 nan 8.210 nan 0.000 0.409 147 L N -0.289 120.862 121.223 -0.120 0.000 2.056 147 L HA -0.212 4.127 4.340 -0.001 0.000 0.207 147 L C 2.680 179.416 176.870 -0.223 0.000 1.078 147 L CA 1.237 55.984 54.840 -0.155 0.000 0.749 147 L CB -0.681 41.272 42.059 -0.177 0.000 0.901 147 L HN 0.291 nan 8.230 nan 0.000 0.433 148 Q N -0.031 119.587 119.800 -0.305 0.000 2.096 148 Q HA -0.234 4.105 4.340 -0.001 0.000 0.208 148 Q C 2.252 177.974 176.000 -0.463 0.000 0.993 148 Q CA 1.880 57.447 55.803 -0.394 0.000 0.862 148 Q CB -0.501 28.032 28.738 -0.341 0.000 0.915 148 Q HN 0.655 nan 8.270 nan 0.000 0.416 149 G N 0.436 109.091 108.800 -0.241 0.000 2.440 149 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.218 149 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.218 149 G C 1.199 176.027 174.900 -0.119 0.000 1.154 149 G CA 1.023 46.049 45.100 -0.124 0.000 0.767 149 G HN 0.275 nan 8.290 nan 0.000 0.552 150 E N -0.047 120.082 120.200 -0.118 0.000 2.153 150 E HA 0.047 4.396 4.350 -0.001 0.000 0.194 150 E C 2.458 179.004 176.600 -0.090 0.000 0.988 150 E CA 0.396 56.752 56.400 -0.073 0.000 0.811 150 E CB -0.224 29.445 29.700 -0.051 0.000 0.746 150 E HN 0.446 nan 8.360 nan 0.000 0.466 151 L N -0.608 120.511 121.223 -0.174 0.000 2.552 151 L HA -0.050 4.290 4.340 -0.001 0.000 0.227 151 L C 1.322 178.134 176.870 -0.097 0.000 1.146 151 L CA 0.633 55.381 54.840 -0.153 0.000 0.858 151 L CB -0.182 41.759 42.059 -0.196 0.000 0.969 151 L HN 0.273 nan 8.230 nan 0.000 0.451 152 H N -1.802 117.249 119.070 -0.032 0.000 2.551 152 H HA -0.010 4.545 4.556 -0.001 0.000 0.266 152 H C 1.869 177.180 175.328 -0.027 0.000 0.964 152 H CA -0.191 55.841 56.048 -0.026 0.000 1.180 152 H CB 0.531 30.277 29.762 -0.027 0.000 1.408 152 H HN 0.226 nan 8.280 nan 0.000 0.563 153 Q N 0.594 120.434 119.800 0.067 0.000 2.020 153 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 153 Q C 2.341 178.342 176.000 0.001 0.000 0.982 153 Q CA 1.185 56.997 55.803 0.015 0.000 0.838 153 Q CB -0.424 28.304 28.738 -0.016 0.000 0.899 153 Q HN 0.517 nan 8.270 nan 0.000 0.423 154 M N 0.930 120.536 119.600 0.011 0.000 2.108 154 M HA -0.258 4.222 4.480 -0.001 0.000 0.257 154 M C 0.924 177.246 176.300 0.037 0.000 1.071 154 M CA 1.896 57.208 55.300 0.020 0.000 1.093 154 M CB -0.129 32.490 32.600 0.031 0.000 1.345 154 M HN 0.085 nan 8.290 nan 0.000 0.403 155 D N 0.082 120.510 120.400 0.045 0.000 2.178 155 D HA -0.130 4.510 4.640 -0.001 0.000 0.201 155 D C 1.869 178.188 176.300 0.032 0.000 0.980 155 D CA 1.228 55.255 54.000 0.045 0.000 0.842 155 D CB -0.316 40.510 40.800 0.044 0.000 0.948 155 D HN 0.419 nan 8.370 nan 0.000 0.472 156 L N 0.085 121.312 121.223 0.007 0.000 2.270 156 L HA 0.031 4.371 4.340 -0.001 0.000 0.210 156 L C 0.540 177.363 176.870 -0.079 0.000 1.104 156 L CA 0.143 54.972 54.840 -0.018 0.000 0.804 156 L CB -0.297 41.749 42.059 -0.021 0.000 0.937 156 L HN -0.091 nan 8.230 nan 0.000 0.450 157 N N -0.232 118.388 118.700 -0.134 0.000 2.407 157 N HA -0.081 4.658 4.740 -0.001 0.000 0.250 157 N C -0.334 175.048 175.510 -0.213 0.000 1.236 157 N CA 0.167 53.001 53.050 -0.359 0.000 0.879 157 N CB 0.136 38.375 38.487 -0.413 0.000 1.088 157 N HN 0.108 nan 8.380 nan 0.000 0.450 158 Y N -2.204 117.940 120.300 -0.260 0.000 4.929 158 Y HA -0.273 4.276 4.550 -0.001 0.000 0.253 158 Y C 0.089 176.110 175.900 0.202 0.000 0.946 158 Y CA 0.302 58.408 58.100 0.011 0.000 1.905 158 Y CB -0.964 37.535 38.460 0.066 0.000 1.400 158 Y HN 0.514 nan 8.280 nan 0.000 0.531 159 R N 2.479 123.106 120.500 0.212 0.000 2.343 159 R HA 0.095 4.434 4.340 -0.001 0.000 0.326 159 R C 0.624 177.105 176.300 0.301 0.000 1.055 159 R CA 0.233 56.461 56.100 0.213 0.000 0.961 159 R CB 0.504 30.869 30.300 0.110 0.000 0.978 159 R HN 0.571 nan 8.270 nan 0.000 0.443 160 E N 0.935 121.282 120.200 0.244 0.000 2.479 160 E HA -0.073 4.277 4.350 -0.001 0.000 0.193 160 E C 0.188 176.821 176.600 0.056 0.000 1.049 160 E CA 0.290 56.777 56.400 0.144 0.000 0.870 160 E CB 0.399 30.159 29.700 0.099 0.000 0.944 160 E HN 0.529 nan 8.360 nan 0.000 0.492 161 D N 0.783 121.218 120.400 0.059 0.000 2.342 161 D HA -0.018 4.622 4.640 -0.001 0.000 0.221 161 D C 0.549 176.867 176.300 0.029 0.000 1.101 161 D CA -0.468 53.545 54.000 0.023 0.000 0.837 161 D CB -0.334 40.474 40.800 0.013 0.000 0.938 161 D HN 0.069 nan 8.370 nan 0.000 0.508 162 I N 2.554 123.157 120.570 0.055 0.000 2.668 162 I HA 0.081 4.251 4.170 -0.001 0.000 0.285 162 I C 0.501 176.642 176.117 0.039 0.000 1.168 162 I CA -0.131 61.204 61.300 0.057 0.000 1.424 162 I CB 0.477 38.532 38.000 0.092 0.000 1.377 162 I HN 0.077 nan 8.210 nan 0.000 0.560 163 T N 4.612 119.188 114.554 0.037 0.000 2.849 163 T HA 0.192 4.541 4.350 -0.001 0.000 0.284 163 T C 1.005 175.740 174.700 0.059 0.000 1.004 163 T CA -0.524 61.594 62.100 0.030 0.000 1.021 163 T CB 0.946 69.828 68.868 0.024 0.000 1.013 163 T HN 0.692 nan 8.240 nan 0.000 0.527 164 L N 0.801 122.051 121.223 0.046 0.000 2.131 164 L HA 0.042 4.381 4.340 -0.001 0.000 0.210 164 L C 2.077 179.028 176.870 0.135 0.000 1.092 164 L CA 2.185 57.071 54.840 0.077 0.000 0.759 164 L CB -1.385 40.699 42.059 0.042 0.000 0.903 164 L HN 0.990 nan 8.230 nan 0.000 0.435 165 D N -0.609 119.844 120.400 0.088 0.000 2.117 165 D HA -0.190 4.450 4.640 -0.001 0.000 0.197 165 D C 2.103 178.445 176.300 0.071 0.000 0.987 165 D CA 1.476 55.522 54.000 0.077 0.000 0.829 165 D CB -0.003 40.825 40.800 0.046 0.000 0.961 165 D HN 0.405 nan 8.370 nan 0.000 0.460 166 A N -0.765 122.095 122.820 0.067 0.000 1.898 166 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 166 A C 2.228 179.849 177.584 0.062 0.000 1.181 166 A CA 1.488 53.553 52.037 0.046 0.000 0.620 166 A CB -1.346 17.677 19.000 0.038 0.000 0.819 166 A HN 0.572 nan 8.150 nan 0.000 0.442 167 Y N 0.452 120.750 120.300 -0.003 0.000 2.181 167 Y HA -0.139 4.410 4.550 -0.001 0.000 0.288 167 Y C 1.854 177.747 175.900 -0.012 0.000 1.146 167 Y CA 1.848 59.943 58.100 -0.008 0.000 1.164 167 Y CB -0.227 38.226 38.460 -0.012 0.000 0.982 167 Y HN 0.207 nan 8.280 nan 0.000 0.515 168 L N 0.458 121.705 121.223 0.039 0.000 2.072 168 L HA -0.210 4.129 4.340 -0.001 0.000 0.205 168 L C 2.593 179.407 176.870 -0.094 0.000 1.079 168 L CA 1.582 56.395 54.840 -0.045 0.000 0.752 168 L CB -0.739 41.388 42.059 0.113 0.000 0.906 168 L HN 0.389 nan 8.230 nan 0.000 0.436 169 N N 0.009 118.686 118.700 -0.037 0.000 2.142 169 N HA -0.190 4.549 4.740 -0.001 0.000 0.186 169 N C 1.504 176.980 175.510 -0.056 0.000 1.023 169 N CA 1.288 54.321 53.050 -0.028 0.000 0.852 169 N CB 0.291 38.776 38.487 -0.004 0.000 0.998 169 N HN 0.394 nan 8.380 nan 0.000 0.424 170 E N -0.573 119.571 120.200 -0.093 0.000 2.389 170 E HA 0.071 4.420 4.350 -0.001 0.000 0.199 170 E C 1.460 177.978 176.600 -0.136 0.000 0.978 170 E CA 0.029 56.389 56.400 -0.068 0.000 0.912 170 E CB 0.709 30.390 29.700 -0.031 0.000 0.907 170 E HN 0.393 nan 8.360 nan 0.000 0.494 171 I N 0.394 120.776 120.570 -0.313 0.000 3.523 171 I HA 0.116 4.285 4.170 -0.001 0.000 0.244 171 I C 2.399 178.296 176.117 -0.367 0.000 1.110 171 I CA 0.658 61.724 61.300 -0.390 0.000 1.517 171 I CB -1.560 36.057 38.000 -0.637 0.000 1.505 171 I HN -0.127 nan 8.210 nan 0.000 0.460 172 A N 1.430 123.911 122.820 -0.565 0.000 1.877 172 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 172 A C 2.340 179.837 177.584 -0.145 0.000 1.186 172 A CA 2.177 54.031 52.037 -0.304 0.000 0.620 172 A CB -1.448 17.363 19.000 -0.314 0.000 0.822 172 A HN 0.473 nan 8.150 nan 0.000 0.443 173 G N -0.458 108.262 108.800 -0.133 0.000 2.432 173 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.219 173 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.219 173 G C 1.607 176.497 174.900 -0.017 0.000 1.135 173 G CA 1.295 46.368 45.100 -0.046 0.000 0.767 173 G HN 0.632 nan 8.290 nan 0.000 0.550 174 K N -0.168 120.213 120.400 -0.031 0.000 2.025 174 K HA -0.053 4.266 4.320 -0.001 0.000 0.207 174 K C 2.489 179.113 176.600 0.041 0.000 1.049 174 K CA 1.663 57.951 56.287 0.001 0.000 0.933 174 K CB -0.342 32.152 32.500 -0.011 0.000 0.714 174 K HN 0.189 nan 8.250 nan 0.000 0.438 175 T N 0.703 115.290 114.554 0.055 0.000 2.788 175 T HA -0.094 4.256 4.350 -0.001 0.000 0.268 175 T C 1.788 176.614 174.700 0.211 0.000 1.044 175 T CA 1.185 63.374 62.100 0.149 0.000 1.139 175 T CB -0.293 68.678 68.868 0.173 0.000 0.867 175 T HN 0.433 nan 8.240 nan 0.000 0.454 176 A N 1.603 124.497 122.820 0.122 0.000 2.024 176 A HA -0.138 4.182 4.320 -0.001 0.000 0.220 176 A C 2.259 179.926 177.584 0.139 0.000 1.164 176 A CA 1.217 53.330 52.037 0.127 0.000 0.643 176 A CB -0.354 18.673 19.000 0.046 0.000 0.806 176 A HN 0.344 nan 8.150 nan 0.000 0.451 177 E N 0.170 120.421 120.200 0.085 0.000 2.070 177 E HA -0.200 4.150 4.350 -0.001 0.000 0.197 177 E C 2.002 178.623 176.600 0.034 0.000 1.004 177 E CA 1.217 57.644 56.400 0.044 0.000 0.805 177 E CB -0.460 29.257 29.700 0.028 0.000 0.744 177 E HN 0.693 nan 8.360 nan 0.000 0.451 178 L N -0.348 120.888 121.223 0.023 0.000 2.141 178 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 178 L C 2.426 179.203 176.870 -0.155 0.000 1.094 178 L CA 0.695 55.485 54.840 -0.084 0.000 0.763 178 L CB -0.368 41.583 42.059 -0.180 0.000 0.908 178 L HN 0.052 nan 8.230 nan 0.000 0.437 179 F N 0.055 119.949 119.950 -0.094 0.000 2.113 179 F HA -0.179 4.347 4.527 -0.001 0.000 0.297 179 F C 2.659 178.395 175.800 -0.108 0.000 1.103 179 F CA 1.270 59.187 58.000 -0.138 0.000 1.248 179 F CB -0.741 38.129 39.000 -0.216 0.000 0.999 179 F HN 0.001 nan 8.300 nan 0.000 0.475 180 A N 0.024 122.896 122.820 0.087 0.000 1.883 180 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 180 A C 2.110 179.697 177.584 0.005 0.000 1.186 180 A CA 1.682 53.725 52.037 0.010 0.000 0.624 180 A CB -1.187 17.801 19.000 -0.019 0.000 0.822 180 A HN 0.343 nan 8.150 nan 0.000 0.444 181 L N 0.143 121.365 121.223 -0.002 0.000 2.042 181 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 181 L C 2.571 179.481 176.870 0.067 0.000 1.076 181 L CA 2.581 57.422 54.840 0.002 0.000 0.749 181 L CB -0.746 41.297 42.059 -0.027 0.000 0.893 181 L HN 0.327 nan 8.230 nan 0.000 0.432 182 S N -1.395 114.344 115.700 0.065 0.000 2.353 182 S HA -0.230 4.239 4.470 -0.001 0.000 0.222 182 S C 2.037 176.737 174.600 0.168 0.000 1.035 182 S CA 1.600 59.901 58.200 0.169 0.000 1.025 182 S CB -0.803 62.467 63.200 0.116 0.000 0.902 182 S HN 0.654 nan 8.310 nan 0.000 0.440 183 C N 0.143 119.466 119.300 0.039 0.000 2.429 183 C HA -0.039 4.420 4.460 -0.001 0.000 0.277 183 C C 2.369 177.156 174.990 -0.339 0.000 1.262 183 C CA 0.373 59.248 59.018 -0.238 0.000 1.733 183 C CB -1.392 26.074 27.740 -0.457 0.000 2.010 183 C HN 0.678 nan 8.230 nan 0.000 0.483 184 Y N 1.653 121.790 120.300 -0.271 0.000 2.114 184 Y HA -0.200 4.349 4.550 -0.001 0.000 0.284 184 Y C 2.686 178.488 175.900 -0.163 0.000 1.143 184 Y CA 1.777 59.741 58.100 -0.226 0.000 1.135 184 Y CB -0.473 37.889 38.460 -0.163 0.000 0.980 184 Y HN 0.305 nan 8.280 nan 0.000 0.499 185 Q N -0.411 119.360 119.800 -0.047 0.000 2.123 185 Q HA -0.081 4.259 4.340 -0.001 0.000 0.199 185 Q C 2.521 178.375 176.000 -0.244 0.000 0.966 185 Q CA 1.214 56.986 55.803 -0.052 0.000 0.845 185 Q CB -0.889 27.983 28.738 0.222 0.000 0.907 185 Q HN 0.652 nan 8.270 nan 0.000 0.439 186 G N 1.096 109.604 108.800 -0.486 0.000 2.446 186 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.217 186 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.217 186 G C 1.564 176.166 174.900 -0.497 0.000 1.168 186 G CA 1.371 45.801 45.100 -1.116 0.000 0.771 186 G HN 0.453 nan 8.290 nan 0.000 0.551 187 A N -0.372 122.277 122.820 -0.286 0.000 1.898 187 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 187 A C 2.396 179.842 177.584 -0.229 0.000 1.181 187 A CA 1.812 53.755 52.037 -0.155 0.000 0.620 187 A CB -0.337 18.575 19.000 -0.146 0.000 0.819 187 A HN 0.341 nan 8.150 nan 0.000 0.442 188 Q N -0.306 119.271 119.800 -0.371 0.000 2.046 188 Q HA -0.057 4.282 4.340 -0.001 0.000 0.200 188 Q C 2.251 178.132 176.000 -0.198 0.000 0.975 188 Q CA 1.230 56.825 55.803 -0.346 0.000 0.836 188 Q CB -0.385 28.032 28.738 -0.536 0.000 0.896 188 Q HN 0.712 nan 8.270 nan 0.000 0.428 189 L N 0.096 121.213 121.223 -0.176 0.000 2.046 189 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 189 L C 2.323 179.143 176.870 -0.083 0.000 1.077 189 L CA 1.191 55.977 54.840 -0.090 0.000 0.747 189 L CB -0.603 41.432 42.059 -0.039 0.000 0.896 189 L HN 0.113 nan 8.230 nan 0.000 0.432 190 A N -0.237 122.513 122.820 -0.116 0.000 2.209 190 A HA 0.153 4.473 4.320 -0.001 0.000 0.212 190 A C 1.641 179.204 177.584 -0.036 0.000 1.158 190 A CA 0.789 52.788 52.037 -0.063 0.000 0.742 190 A CB -0.701 18.263 19.000 -0.060 0.000 0.790 190 A HN 0.558 nan 8.150 nan 0.000 0.472 191 G N -1.116 107.650 108.800 -0.057 0.000 2.298 191 G HA2 0.105 4.064 3.960 -0.001 0.000 0.287 191 G HA3 0.105 4.064 3.960 -0.001 0.000 0.287 191 G C 0.409 175.297 174.900 -0.020 0.000 1.075 191 G CA 0.456 45.530 45.100 -0.043 0.000 0.960 191 G HN 1.516 nan 8.290 nan 0.000 0.502 192 A N 0.090 122.900 122.820 -0.016 0.000 2.409 192 A HA 0.684 5.003 4.320 -0.001 0.000 0.246 192 A C -0.928 176.639 177.584 -0.028 0.000 1.099 192 A CA -0.409 51.642 52.037 0.022 0.000 0.789 192 A CB 0.154 19.188 19.000 0.056 0.000 1.053 192 A HN 0.335 nan 8.150 nan 0.000 0.503 193 P HA 0.085 nan 4.420 nan 0.000 0.269 193 P C 0.590 177.849 177.300 -0.069 0.000 1.215 193 P CA -0.337 62.735 63.100 -0.048 0.000 0.780 193 P CB 0.426 32.095 31.700 -0.052 0.000 0.898 194 Q N 1.088 120.857 119.800 -0.052 0.000 2.112 194 Q HA -0.199 4.141 4.340 -0.001 0.000 0.206 194 Q C 2.094 178.062 176.000 -0.054 0.000 0.987 194 Q CA 2.219 57.993 55.803 -0.048 0.000 0.858 194 Q CB -1.115 27.605 28.738 -0.029 0.000 0.905 194 Q HN 0.584 nan 8.270 nan 0.000 0.420 195 S N -0.223 115.442 115.700 -0.058 0.000 2.381 195 S HA -0.182 4.288 4.470 -0.001 0.000 0.230 195 S C 2.023 176.569 174.600 -0.090 0.000 1.052 195 S CA 1.983 60.145 58.200 -0.064 0.000 1.068 195 S CB -0.270 62.889 63.200 -0.069 0.000 0.918 195 S HN 0.204 nan 8.310 nan 0.000 0.448 196 V N 1.771 121.598 119.914 -0.146 0.000 2.283 196 V HA -0.055 4.064 4.120 -0.001 0.000 0.243 196 V C 2.436 178.466 176.094 -0.106 0.000 1.039 196 V CA 1.855 64.040 62.300 -0.192 0.000 1.016 196 V CB -0.714 30.881 31.823 -0.379 0.000 0.650 196 V HN 0.531 nan 8.190 nan 0.000 0.449 197 I N 0.567 121.071 120.570 -0.111 0.000 2.194 197 I HA -0.290 3.880 4.170 -0.001 0.000 0.246 197 I C 2.109 178.210 176.117 -0.027 0.000 1.093 197 I CA 1.712 62.945 61.300 -0.112 0.000 1.355 197 I CB -0.530 37.392 38.000 -0.129 0.000 1.046 197 I HN 0.326 nan 8.210 nan 0.000 0.413 198 D N 0.548 120.937 120.400 -0.018 0.000 2.310 198 D HA -0.117 4.523 4.640 -0.001 0.000 0.212 198 D C 2.125 178.424 176.300 -0.001 0.000 0.965 198 D CA 0.952 54.955 54.000 0.005 0.000 0.879 198 D CB -0.076 40.720 40.800 -0.006 0.000 0.921 198 D HN 0.331 nan 8.370 nan 0.000 0.510 199 R N -0.734 119.758 120.500 -0.013 0.000 2.308 199 R HA 0.082 4.421 4.340 -0.001 0.000 0.202 199 R C 2.090 178.377 176.300 -0.021 0.000 0.898 199 R CA 0.624 56.727 56.100 0.003 0.000 1.046 199 R CB 0.099 30.421 30.300 0.037 0.000 1.026 199 R HN 0.173 nan 8.270 nan 0.000 0.512 200 T N -0.842 113.649 114.554 -0.104 0.000 2.746 200 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 200 T C 1.914 176.528 174.700 -0.144 0.000 1.039 200 T CA 0.899 62.822 62.100 -0.296 0.000 1.142 200 T CB -0.082 68.518 68.868 -0.446 0.000 0.866 200 T HN 0.132 nan 8.240 nan 0.000 0.444 201 R N 0.874 121.342 120.500 -0.053 0.000 2.090 201 R HA 0.021 4.360 4.340 -0.001 0.000 0.228 201 R C 2.454 178.732 176.300 -0.037 0.000 1.110 201 R CA 1.245 57.310 56.100 -0.059 0.000 0.973 201 R CB -0.364 29.871 30.300 -0.109 0.000 0.869 201 R HN 0.344 nan 8.270 nan 0.000 0.440 202 D N 0.791 121.177 120.400 -0.024 0.000 2.123 202 D HA -0.122 4.518 4.640 -0.001 0.000 0.196 202 D C 1.727 178.034 176.300 0.011 0.000 0.992 202 D CA 1.102 55.098 54.000 -0.006 0.000 0.833 202 D CB 0.029 40.828 40.800 -0.003 0.000 0.954 202 D HN 0.134 nan 8.370 nan 0.000 0.455 203 I N 0.067 120.653 120.570 0.025 0.000 2.179 203 I HA -0.156 4.014 4.170 -0.001 0.000 0.242 203 I C 2.476 178.601 176.117 0.015 0.000 1.088 203 I CA 1.343 62.680 61.300 0.062 0.000 1.357 203 I CB -0.358 37.746 38.000 0.172 0.000 1.051 203 I HN 0.053 nan 8.210 nan 0.000 0.409 204 G N 0.717 109.507 108.800 -0.016 0.000 2.408 204 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.217 204 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.217 204 G C 1.698 176.591 174.900 -0.012 0.000 1.150 204 G CA 0.458 45.540 45.100 -0.030 0.000 0.776 204 G HN 0.294 nan 8.290 nan 0.000 0.542 205 I N 1.333 121.907 120.570 0.006 0.000 2.179 205 I HA -0.184 3.985 4.170 -0.001 0.000 0.242 205 I C 3.289 179.438 176.117 0.054 0.000 1.088 205 I CA 1.048 62.365 61.300 0.029 0.000 1.357 205 I CB -0.181 37.840 38.000 0.034 0.000 1.051 205 I HN 0.241 nan 8.210 nan 0.000 0.409 206 A N 0.927 123.787 122.820 0.067 0.000 1.902 206 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 206 A C 2.300 179.932 177.584 0.080 0.000 1.181 206 A CA 1.518 53.644 52.037 0.147 0.000 0.623 206 A CB -0.825 18.222 19.000 0.080 0.000 0.818 206 A HN 0.372 nan 8.150 nan 0.000 0.443 207 I N -0.393 120.144 120.570 -0.055 0.000 2.142 207 I HA -0.217 3.952 4.170 -0.001 0.000 0.240 207 I C 2.750 178.622 176.117 -0.407 0.000 1.078 207 I CA 1.273 62.449 61.300 -0.207 0.000 1.343 207 I CB -0.707 37.090 38.000 -0.339 0.000 1.046 207 I HN 0.401 nan 8.210 nan 0.000 0.405 208 G N -0.103 108.392 108.800 -0.508 0.000 2.418 208 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 208 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 208 G C 1.712 176.499 174.900 -0.189 0.000 1.158 208 G CA 0.996 45.745 45.100 -0.585 0.000 0.771 208 G HN 0.410 nan 8.290 nan 0.000 0.545 209 C N 0.853 120.091 119.300 -0.104 0.000 2.432 209 C HA 0.181 4.640 4.460 -0.001 0.000 0.277 209 C C 3.552 178.439 174.990 -0.171 0.000 1.249 209 C CA 0.834 59.764 59.018 -0.148 0.000 1.725 209 C CB -0.971 26.634 27.740 -0.225 0.000 2.028 209 C HN 0.573 nan 8.230 nan 0.000 0.477 210 A N -0.657 122.109 122.820 -0.091 0.000 1.908 210 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 210 A C 1.995 179.579 177.584 -0.001 0.000 1.181 210 A CA 1.933 53.953 52.037 -0.029 0.000 0.627 210 A CB -1.005 18.038 19.000 0.071 0.000 0.818 210 A HN 0.684 nan 8.150 nan 0.000 0.445 211 Y N 0.298 120.496 120.300 -0.171 0.000 2.145 211 Y HA -0.265 4.285 4.550 -0.001 0.000 0.286 211 Y C 2.594 178.458 175.900 -0.060 0.000 1.145 211 Y CA 2.491 60.506 58.100 -0.142 0.000 1.148 211 Y CB -0.419 37.848 38.460 -0.322 0.000 0.981 211 Y HN 0.417 nan 8.280 nan 0.000 0.507 212 Q N 0.300 120.108 119.800 0.013 0.000 2.050 212 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 212 Q C 2.155 178.141 176.000 -0.023 0.000 0.980 212 Q CA 2.472 58.260 55.803 -0.026 0.000 0.840 212 Q CB -0.422 28.326 28.738 0.017 0.000 0.898 212 Q HN 0.626 nan 8.270 nan 0.000 0.424 213 M N -0.413 119.185 119.600 -0.003 0.000 2.082 213 M HA -0.201 4.279 4.480 -0.001 0.000 0.258 213 M C 2.094 178.385 176.300 -0.014 0.000 1.069 213 M CA 1.498 56.812 55.300 0.023 0.000 1.102 213 M CB -0.504 32.082 32.600 -0.024 0.000 1.336 213 M HN 0.215 nan 8.290 nan 0.000 0.404 214 L N -0.146 121.047 121.223 -0.051 0.000 2.079 214 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 214 L C 2.103 178.924 176.870 -0.082 0.000 1.081 214 L CA 1.390 56.196 54.840 -0.058 0.000 0.752 214 L CB -0.769 41.253 42.059 -0.063 0.000 0.896 214 L HN 0.331 nan 8.230 nan 0.000 0.433 215 D N -0.040 120.271 120.400 -0.149 0.000 2.097 215 D HA -0.206 4.433 4.640 -0.001 0.000 0.195 215 D C 1.693 177.973 176.300 -0.034 0.000 0.989 215 D CA 1.251 55.173 54.000 -0.129 0.000 0.827 215 D CB 0.131 40.816 40.800 -0.193 0.000 0.966 215 D HN 0.180 nan 8.370 nan 0.000 0.456 216 D N -0.236 120.171 120.400 0.012 0.000 2.123 216 D HA -0.141 4.499 4.640 -0.001 0.000 0.196 216 D C 2.105 178.467 176.300 0.103 0.000 0.992 216 D CA 0.647 54.694 54.000 0.080 0.000 0.833 216 D CB -0.274 40.589 40.800 0.105 0.000 0.954 216 D HN 0.351 nan 8.370 nan 0.000 0.455 217 I N 0.383 120.987 120.570 0.057 0.000 2.264 217 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 217 I C 2.178 178.340 176.117 0.075 0.000 1.111 217 I CA 0.718 62.059 61.300 0.068 0.000 1.382 217 I CB -0.043 37.975 38.000 0.030 0.000 1.060 217 I HN 0.044 nan 8.210 nan 0.000 0.418 218 L N -0.081 121.159 121.223 0.029 0.000 2.291 218 L HA -0.172 4.167 4.340 -0.001 0.000 0.214 218 L C 1.852 178.709 176.870 -0.022 0.000 1.120 218 L CA 0.810 55.653 54.840 0.005 0.000 0.799 218 L CB -0.721 41.327 42.059 -0.019 0.000 0.925 218 L HN 0.277 nan 8.230 nan 0.000 0.446 219 D N -0.159 120.220 120.400 -0.035 0.000 2.149 219 D HA -0.196 4.443 4.640 -0.001 0.000 0.198 219 D C 1.427 177.500 176.300 -0.379 0.000 0.990 219 D CA 1.728 55.598 54.000 -0.218 0.000 0.839 219 D CB 0.045 40.688 40.800 -0.261 0.000 0.948 219 D HN 0.389 nan 8.370 nan 0.000 0.460 220 Y N -1.301 119.004 120.300 0.009 0.000 2.500 220 Y HA 0.452 5.001 4.550 -0.001 0.000 0.246 220 Y C 1.574 177.478 175.900 0.008 0.000 1.146 220 Y CA -0.062 58.046 58.100 0.014 0.000 1.230 220 Y CB 0.833 39.303 38.460 0.016 0.000 1.214 220 Y HN -0.082 nan 8.280 nan 0.000 0.526 221 A N -0.288 122.600 122.820 0.113 0.000 2.419 221 A HA 0.457 4.776 4.320 -0.001 0.000 0.233 221 A C 1.345 178.950 177.584 0.034 0.000 1.217 221 A CA 0.395 52.474 52.037 0.070 0.000 0.944 221 A CB -0.383 18.653 19.000 0.060 0.000 1.025 221 A HN 0.225 nan 8.150 nan 0.000 0.524 222 G N 0.266 109.076 108.800 0.016 0.000 2.539 222 G HA2 0.434 4.394 3.960 -0.001 0.000 0.258 222 G HA3 0.434 4.394 3.960 -0.001 0.000 0.258 222 G C -1.048 173.851 174.900 -0.002 0.000 1.202 222 G CA -0.351 44.749 45.100 0.000 0.000 0.851 222 G HN 0.258 nan 8.290 nan 0.000 0.556 223 D N 1.206 121.604 120.400 -0.003 0.000 2.455 223 D HA 0.221 4.861 4.640 -0.001 0.000 0.241 223 D C -1.639 174.655 176.300 -0.009 0.000 1.138 223 D CA -0.715 53.283 54.000 -0.003 0.000 0.877 223 D CB 1.150 41.948 40.800 -0.002 0.000 1.187 223 D HN 0.045 nan 8.370 nan 0.000 0.451 224 P HA -0.089 nan 4.420 nan 0.000 0.242 224 P C 1.201 178.493 177.300 -0.013 0.000 1.197 224 P CA 0.477 63.570 63.100 -0.012 0.000 0.765 224 P CB 0.150 31.849 31.700 -0.002 0.000 0.936 225 K N 0.719 121.113 120.400 -0.010 0.000 2.063 225 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 225 K C 1.410 178.003 176.600 -0.011 0.000 1.048 225 K CA 1.640 57.922 56.287 -0.008 0.000 0.928 225 K CB -0.052 32.444 32.500 -0.006 0.000 0.713 225 K HN 0.068 nan 8.250 nan 0.000 0.442 226 R N -0.210 120.280 120.500 -0.016 0.000 2.521 226 R HA 0.061 4.400 4.340 -0.001 0.000 0.289 226 R C 2.013 178.294 176.300 -0.032 0.000 0.936 226 R CA 0.601 56.690 56.100 -0.019 0.000 1.089 226 R CB 0.637 30.929 30.300 -0.015 0.000 1.348 226 R HN 0.473 nan 8.270 nan 0.000 0.536 227 T N -0.486 114.042 114.554 -0.044 0.000 2.737 227 T HA -0.215 4.134 4.350 -0.001 0.000 0.265 227 T C 1.806 176.454 174.700 -0.087 0.000 1.038 227 T CA 1.231 63.285 62.100 -0.076 0.000 1.144 227 T CB -0.111 68.694 68.868 -0.104 0.000 0.866 227 T HN 0.306 nan 8.240 nan 0.000 0.434 228 Q N 0.931 120.693 119.800 -0.064 0.000 2.364 228 Q HA -0.030 4.310 4.340 -0.001 0.000 0.209 228 Q C 2.264 178.243 176.000 -0.035 0.000 0.977 228 Q CA 0.986 56.757 55.803 -0.054 0.000 0.885 228 Q CB -0.313 28.410 28.738 -0.024 0.000 0.941 228 Q HN 0.572 nan 8.270 nan 0.000 0.464 229 K N 1.419 121.800 120.400 -0.030 0.000 1.965 229 K HA -0.117 4.202 4.320 -0.001 0.000 0.214 229 K C -0.702 175.886 176.600 -0.019 0.000 1.046 229 K CA 1.479 57.755 56.287 -0.018 0.000 0.944 229 K CB -0.546 31.945 32.500 -0.015 0.000 0.726 229 K HN 0.184 nan 8.250 nan 0.000 0.441 230 P HA -0.061 nan 4.420 nan 0.000 0.222 230 P C 1.317 178.595 177.300 -0.037 0.000 1.153 230 P CA 0.788 63.872 63.100 -0.027 0.000 0.798 230 P CB 0.096 31.778 31.700 -0.030 0.000 0.796 231 V N 0.331 120.202 119.914 -0.071 0.000 2.358 231 V HA -0.187 3.932 4.120 -0.001 0.000 0.246 231 V C 2.474 178.558 176.094 -0.016 0.000 1.047 231 V CA 1.238 63.483 62.300 -0.093 0.000 1.035 231 V CB -1.253 30.424 31.823 -0.243 0.000 0.658 231 V HN 0.079 nan 8.190 nan 0.000 0.452 232 L N 0.130 121.350 121.223 -0.006 0.000 2.043 232 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 232 L C 2.818 179.712 176.870 0.040 0.000 1.075 232 L CA 1.852 56.710 54.840 0.030 0.000 0.752 232 L CB -0.294 41.779 42.059 0.023 0.000 0.891 232 L HN 0.389 nan 8.230 nan 0.000 0.432 233 E N -0.063 120.150 120.200 0.021 0.000 2.047 233 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 233 E C 1.823 178.435 176.600 0.020 0.000 0.987 233 E CA 1.246 57.660 56.400 0.022 0.000 0.799 233 E CB -0.380 29.326 29.700 0.009 0.000 0.752 233 E HN 0.588 nan 8.360 nan 0.000 0.449 234 D N 1.136 121.544 120.400 0.013 0.000 2.104 234 D HA -0.130 4.509 4.640 -0.001 0.000 0.194 234 D C 2.261 178.575 176.300 0.022 0.000 0.994 234 D CA 0.743 54.745 54.000 0.002 0.000 0.830 234 D CB -0.339 40.472 40.800 0.020 0.000 0.959 234 D HN 0.121 nan 8.370 nan 0.000 0.452 235 L N 0.248 121.535 121.223 0.107 0.000 2.017 235 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 235 L C 2.629 179.619 176.870 0.199 0.000 1.073 235 L CA 1.096 56.067 54.840 0.217 0.000 0.745 235 L CB -0.290 41.904 42.059 0.225 0.000 0.894 235 L HN -0.036 nan 8.230 nan 0.000 0.432 236 R N -0.527 120.061 120.500 0.147 0.000 2.170 236 R HA -0.133 4.206 4.340 -0.001 0.000 0.242 236 R C 2.111 178.530 176.300 0.198 0.000 1.145 236 R CA 1.541 57.742 56.100 0.168 0.000 0.984 236 R CB -0.159 30.207 30.300 0.110 0.000 0.869 236 R HN 0.274 nan 8.270 nan 0.000 0.455 237 S N -1.281 114.442 115.700 0.039 0.000 2.575 237 S HA 0.149 4.618 4.470 -0.001 0.000 0.215 237 S C 0.996 175.171 174.600 -0.709 0.000 0.966 237 S CA 0.532 58.665 58.200 -0.111 0.000 0.911 237 S CB 1.298 64.439 63.200 -0.099 0.000 0.780 237 S HN 0.630 nan 8.310 nan 0.000 0.514 238 G N 1.194 109.545 108.800 -0.747 0.000 2.132 238 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.228 238 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.228 238 G C -0.069 174.093 174.900 -1.229 0.000 1.000 238 G CA -0.113 44.150 45.100 -1.395 0.000 0.693 238 G HN 0.396 nan 8.290 nan 0.000 0.515 239 V N 1.500 121.006 119.914 -0.680 0.000 2.333 239 V HA 0.549 4.669 4.120 -0.001 0.000 0.274 239 V C -0.494 175.509 176.094 -0.152 0.000 1.028 239 V CA -0.776 61.275 62.300 -0.415 0.000 0.851 239 V CB 0.643 32.361 31.823 -0.175 0.000 1.000 239 V HN 0.247 nan 8.190 nan 0.000 0.456 240 Y N 2.526 122.832 120.300 0.010 0.000 2.388 240 Y HA 0.510 5.059 4.550 -0.001 0.000 0.328 240 Y C 0.835 176.762 175.900 0.045 0.000 0.963 240 Y CA -1.098 57.019 58.100 0.029 0.000 1.240 240 Y CB 1.240 39.684 38.460 -0.026 0.000 1.118 240 Y HN 0.556 nan 8.280 nan 0.000 0.484 241 S N 2.547 118.397 115.700 0.249 0.000 2.634 241 S HA 0.071 4.541 4.470 -0.001 0.000 0.261 241 S C 1.383 175.978 174.600 -0.009 0.000 1.271 241 S CA -0.664 57.647 58.200 0.184 0.000 0.985 241 S CB 0.795 64.154 63.200 0.265 0.000 0.968 241 S HN 0.738 nan 8.310 nan 0.000 0.568 242 L N 2.618 123.753 121.223 -0.148 0.000 2.043 242 L HA -0.028 4.311 4.340 -0.001 0.000 0.212 242 L C -1.244 175.457 176.870 -0.281 0.000 1.075 242 L CA 2.071 56.663 54.840 -0.414 0.000 0.752 242 L CB -1.548 40.239 42.059 -0.453 0.000 0.891 242 L HN 0.472 nan 8.230 nan 0.000 0.432 243 P HA -0.108 nan 4.420 nan 0.000 0.221 243 P C 1.788 178.830 177.300 -0.430 0.000 1.150 243 P CA 0.785 63.718 63.100 -0.278 0.000 0.800 243 P CB 0.019 31.574 31.700 -0.241 0.000 0.787 244 L N -0.772 120.122 121.223 -0.548 0.000 2.023 244 L HA -0.071 4.269 4.340 -0.001 0.000 0.205 244 L C 2.159 178.763 176.870 -0.444 0.000 1.073 244 L CA 1.691 56.198 54.840 -0.554 0.000 0.745 244 L CB -1.483 40.326 42.059 -0.417 0.000 0.900 244 L HN -0.135 nan 8.230 nan 0.000 0.435 245 L N -0.829 120.220 121.223 -0.291 0.000 2.021 245 L HA -0.296 4.043 4.340 -0.001 0.000 0.215 245 L C 2.443 179.172 176.870 -0.235 0.000 1.074 245 L CA 1.669 56.369 54.840 -0.233 0.000 0.760 245 L CB -0.570 41.366 42.059 -0.205 0.000 0.889 245 L HN 0.331 nan 8.230 nan 0.000 0.433 246 L N -1.441 119.648 121.223 -0.224 0.000 2.551 246 L HA -0.089 4.250 4.340 -0.001 0.000 0.228 246 L C 2.231 179.064 176.870 -0.061 0.000 1.153 246 L CA 0.314 55.075 54.840 -0.132 0.000 0.851 246 L CB -0.193 41.799 42.059 -0.113 0.000 0.959 246 L HN 0.166 nan 8.230 nan 0.000 0.451 247 S N -0.523 115.079 115.700 -0.163 0.000 2.483 247 S HA 0.105 4.574 4.470 -0.001 0.000 0.221 247 S C 1.899 176.422 174.600 -0.129 0.000 1.030 247 S CA 0.067 58.227 58.200 -0.066 0.000 0.925 247 S CB 0.136 63.276 63.200 -0.100 0.000 0.795 247 S HN 0.262 nan 8.310 nan 0.000 0.511 248 L N 2.205 123.162 121.223 -0.443 0.000 2.021 248 L HA -0.194 4.146 4.340 -0.001 0.000 0.215 248 L C 2.705 179.529 176.870 -0.078 0.000 1.074 248 L CA 1.653 56.249 54.840 -0.405 0.000 0.760 248 L CB -1.008 40.840 42.059 -0.352 0.000 0.889 248 L HN 0.451 nan 8.230 nan 0.000 0.433 249 S N -1.571 114.070 115.700 -0.098 0.000 2.469 249 S HA -0.204 4.266 4.470 -0.001 0.000 0.238 249 S C 1.614 176.082 174.600 -0.221 0.000 0.998 249 S CA 1.067 59.181 58.200 -0.145 0.000 0.957 249 S CB -0.603 62.484 63.200 -0.188 0.000 0.764 249 S HN 0.524 nan 8.310 nan 0.000 0.514 250 H N 1.463 120.412 119.070 -0.201 0.000 2.529 250 H HA 0.529 5.084 4.556 -0.001 0.000 0.277 250 H C 0.981 176.019 175.328 -0.482 0.000 0.999 250 H CA 0.946 56.758 56.048 -0.394 0.000 1.256 250 H CB 0.183 29.540 29.762 -0.675 0.000 1.402 250 H HN 0.586 nan 8.280 nan 0.000 0.566 251 A N -0.301 122.431 122.820 -0.147 0.000 3.411 251 A HA 0.221 4.540 4.320 -0.001 0.000 0.238 251 A C -2.075 175.580 177.584 0.118 0.000 1.140 251 A CA -0.793 51.197 52.037 -0.077 0.000 0.980 251 A CB 0.217 19.108 19.000 -0.181 0.000 1.371 251 A HN -0.022 nan 8.150 nan 0.000 0.700 252 P HA -0.214 nan 4.420 nan 0.000 0.216 252 P C 1.641 179.017 177.300 0.126 0.000 1.150 252 P CA 1.079 64.243 63.100 0.106 0.000 0.837 252 P CB 0.163 31.869 31.700 0.009 0.000 0.786 253 R N 0.512 121.055 120.500 0.072 0.000 2.090 253 R HA -0.091 4.249 4.340 -0.001 0.000 0.228 253 R C 1.327 177.674 176.300 0.078 0.000 1.110 253 R CA 1.579 57.730 56.100 0.085 0.000 0.973 253 R CB -1.124 29.202 30.300 0.045 0.000 0.869 253 R HN 0.049 nan 8.270 nan 0.000 0.440 254 D N 0.078 120.484 120.400 0.010 0.000 2.117 254 D HA -0.117 4.523 4.640 -0.001 0.000 0.198 254 D C 1.803 177.994 176.300 -0.182 0.000 0.982 254 D CA 1.094 55.036 54.000 -0.097 0.000 0.828 254 D CB -0.369 40.346 40.800 -0.141 0.000 0.967 254 D HN 0.162 nan 8.370 nan 0.000 0.464 255 F N 0.333 120.263 119.950 -0.034 0.000 2.084 255 F HA -0.123 4.403 4.527 -0.001 0.000 0.296 255 F C 2.484 178.251 175.800 -0.056 0.000 1.111 255 F CA 1.170 59.126 58.000 -0.074 0.000 1.224 255 F CB -0.873 38.078 39.000 -0.082 0.000 0.991 255 F HN 0.077 nan 8.300 nan 0.000 0.471 256 H N 0.326 119.456 119.070 0.100 0.000 2.357 256 H HA -0.224 4.332 4.556 -0.001 0.000 0.296 256 H C 2.175 177.515 175.328 0.019 0.000 1.108 256 H CA 2.141 58.215 56.048 0.044 0.000 1.273 256 H CB -0.171 29.613 29.762 0.035 0.000 1.367 256 H HN -0.018 nan 8.280 nan 0.000 0.498 257 K N -0.146 120.218 120.400 -0.059 0.000 2.152 257 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 257 K C 2.091 178.605 176.600 -0.144 0.000 1.048 257 K CA 1.469 57.681 56.287 -0.125 0.000 0.933 257 K CB -0.161 32.298 32.500 -0.069 0.000 0.721 257 K HN 0.415 nan 8.250 nan 0.000 0.447 258 L N -0.742 120.404 121.223 -0.129 0.000 2.145 258 L HA 0.026 4.365 4.340 -0.001 0.000 0.201 258 L C 2.079 178.928 176.870 -0.036 0.000 1.075 258 L CA 0.512 55.296 54.840 -0.093 0.000 0.773 258 L CB -0.360 41.623 42.059 -0.127 0.000 0.936 258 L HN 0.033 nan 8.230 nan 0.000 0.451 259 L N 0.800 122.012 121.223 -0.018 0.000 2.201 259 L HA -0.164 4.175 4.340 -0.001 0.000 0.212 259 L C 2.573 179.488 176.870 0.074 0.000 1.105 259 L CA 1.111 55.986 54.840 0.060 0.000 0.775 259 L CB -0.543 41.518 42.059 0.003 0.000 0.913 259 L HN 0.381 nan 8.230 nan 0.000 0.440 260 K N 0.530 120.869 120.400 -0.101 0.000 2.439 260 K HA -0.134 4.185 4.320 -0.001 0.000 0.197 260 K C 1.526 178.082 176.600 -0.074 0.000 1.041 260 K CA 0.909 57.109 56.287 -0.145 0.000 0.970 260 K CB -0.107 32.130 32.500 -0.438 0.000 0.773 260 K HN 0.242 nan 8.250 nan 0.000 0.479 261 K N 1.364 121.743 120.400 -0.035 0.000 2.504 261 K HA -0.014 4.306 4.320 -0.001 0.000 0.195 261 K C 0.144 176.758 176.600 0.023 0.000 1.036 261 K CA 0.308 56.589 56.287 -0.010 0.000 0.984 261 K CB -0.107 32.395 32.500 0.004 0.000 0.788 261 K HN 0.197 nan 8.250 nan 0.000 0.488 262 K N 0.114 120.557 120.400 0.072 0.000 1.830 262 K HA -0.353 3.966 4.320 -0.001 0.000 0.112 262 K C 1.220 177.910 176.600 0.150 0.000 1.153 262 K CA 1.971 58.352 56.287 0.157 0.000 0.408 262 K CB -0.978 31.479 32.500 -0.071 0.000 0.588 262 K HN 0.089 nan 8.250 nan 0.000 0.935 263 Q N 0.063 119.932 119.800 0.114 0.000 2.291 263 Q HA -0.073 4.267 4.340 -0.001 0.000 0.206 263 Q C 2.074 178.111 176.000 0.062 0.000 0.976 263 Q CA 1.691 57.551 55.803 0.095 0.000 0.875 263 Q CB -0.166 28.616 28.738 0.074 0.000 0.927 263 Q HN 0.574 nan 8.270 nan 0.000 0.450 264 A N 0.113 122.959 122.820 0.044 0.000 2.167 264 A HA 0.023 4.342 4.320 -0.001 0.000 0.214 264 A C 1.113 178.720 177.584 0.038 0.000 1.151 264 A CA -0.021 52.035 52.037 0.031 0.000 0.735 264 A CB -0.294 18.714 19.000 0.014 0.000 0.802 264 A HN 0.274 nan 8.150 nan 0.000 0.467 265 M N 1.566 121.200 119.600 0.056 0.000 2.240 265 M HA 0.033 4.513 4.480 -0.001 0.000 0.346 265 M C 0.933 177.264 176.300 0.052 0.000 1.236 265 M CA 0.641 55.977 55.300 0.060 0.000 0.986 265 M CB 0.141 32.794 32.600 0.089 0.000 1.786 265 M HN 0.513 nan 8.290 nan 0.000 0.457 266 T N -0.191 114.392 114.554 0.048 0.000 2.910 266 T HA 0.381 4.731 4.350 -0.001 0.000 0.279 266 T C 0.586 175.314 174.700 0.047 0.000 0.989 266 T CA -1.127 60.998 62.100 0.042 0.000 0.968 266 T CB 1.049 69.939 68.868 0.036 0.000 1.135 266 T HN 0.624 nan 8.240 nan 0.000 0.562 267 L N 0.926 122.172 121.223 0.039 0.000 2.141 267 L HA 0.016 4.355 4.340 -0.001 0.000 0.209 267 L C 2.578 179.476 176.870 0.047 0.000 1.094 267 L CA 1.703 56.566 54.840 0.038 0.000 0.763 267 L CB -1.009 41.066 42.059 0.026 0.000 0.908 267 L HN 0.814 nan 8.230 nan 0.000 0.437 268 E N -1.225 119.003 120.200 0.046 0.000 2.152 268 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 268 E C 1.459 178.116 176.600 0.094 0.000 0.983 268 E CA 1.184 57.617 56.400 0.055 0.000 0.818 268 E CB -0.661 29.064 29.700 0.041 0.000 0.758 268 E HN 0.508 nan 8.360 nan 0.000 0.467 269 D N 1.415 121.868 120.400 0.088 0.000 2.144 269 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 269 D C 2.217 178.586 176.300 0.113 0.000 0.978 269 D CA 1.253 55.311 54.000 0.096 0.000 0.833 269 D CB -0.208 40.629 40.800 0.061 0.000 0.961 269 D HN 0.410 nan 8.370 nan 0.000 0.470 270 I N -0.333 120.299 120.570 0.103 0.000 2.353 270 I HA -0.108 4.061 4.170 -0.001 0.000 0.248 270 I C 1.759 177.954 176.117 0.131 0.000 1.119 270 I CA 1.178 62.548 61.300 0.117 0.000 1.417 270 I CB -0.301 37.751 38.000 0.087 0.000 1.078 270 I HN -0.253 nan 8.210 nan 0.000 0.421 271 K N -0.080 120.383 120.400 0.105 0.000 2.103 271 K HA -0.267 4.052 4.320 -0.001 0.000 0.207 271 K C 2.247 178.928 176.600 0.135 0.000 1.048 271 K CA 2.144 58.487 56.287 0.094 0.000 0.930 271 K CB -0.644 31.888 32.500 0.053 0.000 0.716 271 K HN 0.633 nan 8.250 nan 0.000 0.444 272 H N 0.186 119.273 119.070 0.029 0.000 2.293 272 H HA -0.107 4.448 4.556 -0.001 0.000 0.300 272 H C 2.053 177.391 175.328 0.017 0.000 1.082 272 H CA 1.293 57.343 56.048 0.003 0.000 1.308 272 H CB 0.222 29.977 29.762 -0.012 0.000 1.375 272 H HN -0.087 nan 8.280 nan 0.000 0.495 273 V N 1.121 121.153 119.914 0.198 0.000 2.282 273 V HA -0.350 3.770 4.120 -0.001 0.000 0.249 273 V C 2.385 178.659 176.094 0.300 0.000 1.057 273 V CA 2.256 64.696 62.300 0.234 0.000 1.032 273 V CB -0.674 31.312 31.823 0.272 0.000 0.645 273 V HN 0.554 nan 8.190 nan 0.000 0.447 274 Q N -0.541 119.428 119.800 0.283 0.000 2.061 274 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 274 Q C 2.440 178.547 176.000 0.178 0.000 0.984 274 Q CA 1.851 57.829 55.803 0.291 0.000 0.846 274 Q CB -0.452 28.412 28.738 0.211 0.000 0.902 274 Q HN 0.699 nan 8.270 nan 0.000 0.421 275 A N 0.796 123.689 122.820 0.120 0.000 1.940 275 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 275 A C 2.025 179.601 177.584 -0.013 0.000 1.176 275 A CA 1.249 53.307 52.037 0.035 0.000 0.631 275 A CB -0.638 18.358 19.000 -0.007 0.000 0.814 275 A HN 0.303 nan 8.150 nan 0.000 0.446 276 L N -0.782 120.460 121.223 0.031 0.000 2.131 276 L HA -0.096 4.243 4.340 -0.001 0.000 0.206 276 L C 2.458 179.403 176.870 0.126 0.000 1.087 276 L CA 0.655 55.461 54.840 -0.058 0.000 0.767 276 L CB -0.548 41.366 42.059 -0.243 0.000 0.917 276 L HN 0.226 nan 8.230 nan 0.000 0.441 277 V N 0.451 120.502 119.914 0.230 0.000 2.343 277 V HA -0.299 3.821 4.120 -0.001 0.000 0.247 277 V C 2.806 178.913 176.094 0.022 0.000 1.051 277 V CA 1.887 64.263 62.300 0.125 0.000 1.036 277 V CB -0.866 30.900 31.823 -0.096 0.000 0.654 277 V HN 0.474 nan 8.190 nan 0.000 0.451 278 A N -0.441 122.382 122.820 0.006 0.000 1.877 278 A HA -0.302 4.017 4.320 -0.001 0.000 0.216 278 A C 2.192 179.705 177.584 -0.118 0.000 1.186 278 A CA 2.150 54.166 52.037 -0.034 0.000 0.620 278 A CB -0.602 18.389 19.000 -0.016 0.000 0.822 278 A HN 0.536 nan 8.150 nan 0.000 0.443 279 Q N -0.995 118.664 119.800 -0.234 0.000 2.077 279 Q HA -0.197 4.143 4.340 -0.001 0.000 0.206 279 Q C 1.112 176.854 176.000 -0.431 0.000 0.989 279 Q CA 2.150 57.696 55.803 -0.428 0.000 0.853 279 Q CB -0.489 27.784 28.738 -0.775 0.000 0.907 279 Q HN 0.729 nan 8.270 nan 0.000 0.418 280 Y N 0.050 120.298 120.300 -0.088 0.000 2.461 280 Y HA 0.211 4.761 4.550 -0.001 0.000 0.277 280 Y C 0.084 175.808 175.900 -0.293 0.000 1.182 280 Y CA 0.141 58.092 58.100 -0.248 0.000 1.276 280 Y CB -0.007 38.300 38.460 -0.255 0.000 1.087 280 Y HN 0.168 nan 8.280 nan 0.000 0.519 281 D N -0.298 120.061 120.400 -0.067 0.000 2.772 281 D HA -0.171 4.468 4.640 -0.001 0.000 0.233 281 D C 1.563 177.829 176.300 -0.057 0.000 1.143 281 D CA 0.815 54.780 54.000 -0.058 0.000 0.700 281 D CB -1.020 39.750 40.800 -0.051 0.000 1.076 281 D HN 0.520 nan 8.370 nan 0.000 0.430 282 G N -0.768 107.995 108.800 -0.062 0.000 2.422 282 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.218 282 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.218 282 G C 1.788 176.641 174.900 -0.078 0.000 1.146 282 G CA 1.001 46.044 45.100 -0.094 0.000 0.769 282 G HN 0.417 nan 8.290 nan 0.000 0.547 283 V N 1.537 121.423 119.914 -0.047 0.000 2.295 283 V HA -0.093 4.026 4.120 -0.001 0.000 0.246 283 V C 3.163 179.252 176.094 -0.008 0.000 1.049 283 V CA 2.147 64.441 62.300 -0.011 0.000 1.024 283 V CB -1.079 30.758 31.823 0.023 0.000 0.648 283 V HN 0.437 nan 8.190 nan 0.000 0.447 284 G N -0.476 108.319 108.800 -0.009 0.000 2.446 284 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 284 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 284 G C 1.786 176.686 174.900 0.000 0.000 1.168 284 G CA 1.191 46.290 45.100 -0.001 0.000 0.771 284 G HN 0.626 nan 8.290 nan 0.000 0.551 285 A N 1.121 123.936 122.820 -0.008 0.000 1.908 285 A HA 0.217 4.537 4.320 -0.001 0.000 0.218 285 A C 2.832 180.409 177.584 -0.012 0.000 1.181 285 A CA 2.471 54.506 52.037 -0.003 0.000 0.627 285 A CB -0.833 18.164 19.000 -0.006 0.000 0.818 285 A HN 0.842 nan 8.150 nan 0.000 0.445 286 A N -0.339 122.462 122.820 -0.033 0.000 1.873 286 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 286 A C 2.107 179.686 177.584 -0.007 0.000 1.186 286 A CA 1.772 53.784 52.037 -0.043 0.000 0.616 286 A CB -0.460 18.504 19.000 -0.060 0.000 0.823 286 A HN 0.526 nan 8.150 nan 0.000 0.442 287 K N -0.748 119.655 120.400 0.005 0.000 2.103 287 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 287 K C 2.399 179.020 176.600 0.036 0.000 1.048 287 K CA 1.465 57.765 56.287 0.021 0.000 0.930 287 K CB -0.133 32.379 32.500 0.021 0.000 0.716 287 K HN 0.495 nan 8.250 nan 0.000 0.444 288 Q N 0.843 120.663 119.800 0.033 0.000 2.079 288 Q HA -0.157 4.182 4.340 -0.001 0.000 0.200 288 Q C 2.148 178.189 176.000 0.070 0.000 0.974 288 Q CA 1.192 57.022 55.803 0.045 0.000 0.840 288 Q CB -0.056 28.703 28.738 0.036 0.000 0.898 288 Q HN 0.223 nan 8.270 nan 0.000 0.430 289 L N 0.607 121.873 121.223 0.072 0.000 2.072 289 L HA -0.015 4.324 4.340 -0.001 0.000 0.205 289 L C 2.212 179.197 176.870 0.192 0.000 1.079 289 L CA 2.035 56.952 54.840 0.129 0.000 0.752 289 L CB -0.851 41.264 42.059 0.093 0.000 0.906 289 L HN 0.145 nan 8.230 nan 0.000 0.436 290 A N -0.999 121.882 122.820 0.103 0.000 1.972 290 A HA -0.288 4.031 4.320 -0.001 0.000 0.219 290 A C 2.312 179.985 177.584 0.148 0.000 1.169 290 A CA 1.803 53.898 52.037 0.097 0.000 0.635 290 A CB -0.683 18.342 19.000 0.041 0.000 0.810 290 A HN 0.670 nan 8.150 nan 0.000 0.446 291 Q N -0.494 119.375 119.800 0.115 0.000 2.167 291 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 291 Q C 1.074 177.138 176.000 0.105 0.000 0.970 291 Q CA 1.597 57.457 55.803 0.096 0.000 0.855 291 Q CB -0.142 28.636 28.738 0.067 0.000 0.911 291 Q HN 0.570 nan 8.270 nan 0.000 0.438 292 D N -0.386 120.089 120.400 0.126 0.000 2.117 292 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 292 D C 1.457 177.778 176.300 0.035 0.000 0.987 292 D CA 1.170 55.210 54.000 0.067 0.000 0.829 292 D CB -0.267 40.562 40.800 0.048 0.000 0.961 292 D HN 0.376 nan 8.370 nan 0.000 0.460 293 Y N 0.936 121.251 120.300 0.026 0.000 2.263 293 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 293 Y C 2.673 178.586 175.900 0.022 0.000 1.130 293 Y CA 1.086 59.199 58.100 0.022 0.000 1.179 293 Y CB -0.555 37.918 38.460 0.022 0.000 0.998 293 Y HN -0.071 nan 8.280 nan 0.000 0.532 294 T N -0.394 114.266 114.554 0.177 0.000 2.737 294 T HA -0.163 4.186 4.350 -0.001 0.000 0.265 294 T C 1.350 176.100 174.700 0.083 0.000 1.038 294 T CA 1.627 63.797 62.100 0.117 0.000 1.144 294 T CB -0.396 68.534 68.868 0.102 0.000 0.866 294 T HN 0.244 nan 8.240 nan 0.000 0.434 295 D N 0.751 121.191 120.400 0.066 0.000 2.133 295 D HA -0.109 4.530 4.640 -0.001 0.000 0.195 295 D C 2.204 178.522 176.300 0.030 0.000 0.997 295 D CA 1.021 55.047 54.000 0.043 0.000 0.840 295 D CB -0.299 40.518 40.800 0.029 0.000 0.947 295 D HN 0.318 nan 8.370 nan 0.000 0.452 296 R N 0.613 121.117 120.500 0.007 0.000 2.073 296 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 296 R C 2.164 178.476 176.300 0.020 0.000 1.134 296 R CA 1.526 57.616 56.100 -0.017 0.000 0.952 296 R CB -0.240 30.006 30.300 -0.090 0.000 0.850 296 R HN 0.105 nan 8.270 nan 0.000 0.433 297 A N 1.461 124.308 122.820 0.044 0.000 1.873 297 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 297 A C 2.264 179.901 177.584 0.089 0.000 1.193 297 A CA 1.752 53.831 52.037 0.071 0.000 0.629 297 A CB -0.804 18.244 19.000 0.081 0.000 0.826 297 A HN 0.385 nan 8.150 nan 0.000 0.447 298 L N -0.900 120.374 121.223 0.084 0.000 2.042 298 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 298 L C 2.795 179.708 176.870 0.072 0.000 1.076 298 L CA 1.782 56.674 54.840 0.086 0.000 0.749 298 L CB -1.032 41.073 42.059 0.077 0.000 0.893 298 L HN 0.373 nan 8.230 nan 0.000 0.432 299 T N 0.296 114.882 114.554 0.054 0.000 2.746 299 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 299 T C 1.976 176.706 174.700 0.050 0.000 1.039 299 T CA 1.223 63.349 62.100 0.043 0.000 1.142 299 T CB -0.232 68.651 68.868 0.025 0.000 0.866 299 T HN 0.196 nan 8.240 nan 0.000 0.444 300 L N 0.169 121.426 121.223 0.056 0.000 2.093 300 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 300 L C 2.406 179.335 176.870 0.099 0.000 1.085 300 L CA 1.060 55.941 54.840 0.068 0.000 0.755 300 L CB -0.530 41.569 42.059 0.068 0.000 0.904 300 L HN 0.257 nan 8.230 nan 0.000 0.435 301 I N -0.535 120.106 120.570 0.119 0.000 2.394 301 I HA -0.280 3.890 4.170 -0.001 0.000 0.251 301 I C 2.345 178.526 176.117 0.106 0.000 1.136 301 I CA 1.160 62.544 61.300 0.140 0.000 1.425 301 I CB -0.172 37.919 38.000 0.153 0.000 1.079 301 I HN 0.338 nan 8.210 nan 0.000 0.425 302 Q N 0.161 120.011 119.800 0.084 0.000 2.437 302 Q HA -0.187 4.152 4.340 -0.001 0.000 0.210 302 Q C 1.860 177.894 176.000 0.058 0.000 0.972 302 Q CA 0.816 56.659 55.803 0.067 0.000 0.903 302 Q CB 0.010 28.781 28.738 0.054 0.000 0.967 302 Q HN 0.588 nan 8.270 nan 0.000 0.486 303 Q N -0.180 119.654 119.800 0.057 0.000 2.432 303 Q HA 0.075 4.414 4.340 -0.001 0.000 0.205 303 Q C 0.171 176.193 176.000 0.037 0.000 0.945 303 Q CA 0.030 55.858 55.803 0.042 0.000 0.924 303 Q CB 0.300 29.058 28.738 0.034 0.000 1.016 303 Q HN 0.341 nan 8.270 nan 0.000 0.503 304 L N 1.855 123.112 121.223 0.056 0.000 2.476 304 L HA 0.113 4.452 4.340 -0.001 0.000 0.264 304 L C -1.982 174.918 176.870 0.050 0.000 1.224 304 L CA -1.908 52.950 54.840 0.031 0.000 0.821 304 L CB -0.256 41.861 42.059 0.096 0.000 1.101 304 L HN -0.098 nan 8.230 nan 0.000 0.488 305 P HA 0.006 nan 4.420 nan 0.000 0.265 305 P C -0.708 176.689 177.300 0.161 0.000 1.193 305 P CA -0.286 62.872 63.100 0.096 0.000 0.765 305 P CB 0.384 32.155 31.700 0.117 0.000 0.823 306 V N 0.771 120.748 119.914 0.105 0.000 2.963 306 V HA 0.729 4.848 4.120 -0.001 0.000 0.306 306 V C 0.648 176.793 176.094 0.086 0.000 1.077 306 V CA 0.582 62.934 62.300 0.087 0.000 1.124 306 V CB -0.086 31.771 31.823 0.055 0.000 0.987 306 V HN 0.978 nan 8.190 nan 0.000 0.487 307 G N 2.569 111.403 108.800 0.057 0.000 2.340 307 G HA2 0.207 4.166 3.960 -0.001 0.000 0.282 307 G HA3 0.207 4.166 3.960 -0.001 0.000 0.282 307 G C 0.382 175.276 174.900 -0.011 0.000 1.312 307 G CA 0.362 45.476 45.100 0.023 0.000 0.942 307 G HN 1.898 nan 8.290 nan 0.000 0.495 308 S N -0.436 115.234 115.700 -0.049 0.000 2.370 308 S HA 0.079 4.549 4.470 -0.001 0.000 0.226 308 S C 2.587 177.120 174.600 -0.112 0.000 1.033 308 S CA 2.417 60.576 58.200 -0.067 0.000 1.011 308 S CB -0.549 62.606 63.200 -0.076 0.000 0.852 308 S HN 2.092 nan 8.310 nan 0.000 0.457 309 A N 1.397 124.067 122.820 -0.250 0.000 1.897 309 A HA -0.042 4.277 4.320 -0.001 0.000 0.215 309 A C 2.371 179.841 177.584 -0.190 0.000 1.181 309 A CA 1.353 53.151 52.037 -0.398 0.000 0.620 309 A CB -0.919 17.418 19.000 -1.105 0.000 0.821 309 A HN 0.631 nan 8.150 nan 0.000 0.443 310 Q N -0.400 119.377 119.800 -0.039 0.000 2.030 310 Q HA -0.293 4.046 4.340 -0.001 0.000 0.204 310 Q C 2.216 178.244 176.000 0.047 0.000 0.986 310 Q CA 2.201 58.046 55.803 0.070 0.000 0.843 310 Q CB -0.196 28.618 28.738 0.127 0.000 0.904 310 Q HN 0.792 nan 8.270 nan 0.000 0.420 311 Q N -0.417 119.404 119.800 0.034 0.000 2.096 311 Q HA -0.126 4.213 4.340 -0.001 0.000 0.204 311 Q C 2.248 178.296 176.000 0.080 0.000 0.982 311 Q CA 1.877 57.708 55.803 0.046 0.000 0.850 311 Q CB 0.028 28.781 28.738 0.024 0.000 0.901 311 Q HN 0.257 nan 8.270 nan 0.000 0.422 312 S N 0.528 116.280 115.700 0.087 0.000 2.371 312 S HA -0.055 4.414 4.470 -0.001 0.000 0.224 312 S C 1.889 176.604 174.600 0.193 0.000 1.029 312 S CA 0.753 59.094 58.200 0.234 0.000 0.978 312 S CB -0.158 63.202 63.200 0.267 0.000 0.833 312 S HN 0.254 nan 8.310 nan 0.000 0.466 313 L N 1.376 122.631 121.223 0.052 0.000 2.079 313 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 313 L C 2.700 179.659 176.870 0.150 0.000 1.081 313 L CA 1.313 56.185 54.840 0.053 0.000 0.752 313 L CB -0.413 41.645 42.059 -0.003 0.000 0.896 313 L HN 0.384 nan 8.230 nan 0.000 0.433 314 E N -0.152 120.129 120.200 0.134 0.000 2.028 314 E HA -0.294 4.056 4.350 -0.001 0.000 0.191 314 E C 2.171 178.862 176.600 0.152 0.000 0.988 314 E CA 1.381 57.864 56.400 0.138 0.000 0.799 314 E CB 0.054 29.816 29.700 0.103 0.000 0.755 314 E HN 0.311 nan 8.360 nan 0.000 0.447 315 Q N 0.833 120.733 119.800 0.167 0.000 2.096 315 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 315 Q C 2.155 178.309 176.000 0.257 0.000 0.982 315 Q CA 1.442 57.356 55.803 0.186 0.000 0.850 315 Q CB -0.513 28.321 28.738 0.160 0.000 0.901 315 Q HN 0.339 nan 8.270 nan 0.000 0.422 316 L N -0.237 121.159 121.223 0.287 0.000 2.046 316 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 316 L C 1.975 178.939 176.870 0.158 0.000 1.077 316 L CA 2.445 57.359 54.840 0.124 0.000 0.747 316 L CB -1.044 40.839 42.059 -0.293 0.000 0.896 316 L HN 0.251 nan 8.230 nan 0.000 0.432 317 T N -0.490 114.199 114.554 0.225 0.000 2.777 317 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 317 T C 2.000 176.812 174.700 0.186 0.000 1.040 317 T CA 1.464 63.729 62.100 0.276 0.000 1.141 317 T CB -0.175 68.863 68.868 0.285 0.000 0.868 317 T HN 0.346 nan 8.240 nan 0.000 0.444 318 R N 0.411 121.003 120.500 0.153 0.000 2.081 318 R HA 0.042 4.382 4.340 -0.001 0.000 0.235 318 R C 2.441 178.806 176.300 0.108 0.000 1.131 318 R CA 1.020 57.189 56.100 0.116 0.000 0.960 318 R CB -0.561 29.796 30.300 0.096 0.000 0.856 318 R HN 0.328 nan 8.270 nan 0.000 0.436 319 L N 0.272 121.566 121.223 0.118 0.000 2.017 319 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 319 L C 2.360 179.296 176.870 0.109 0.000 1.073 319 L CA 0.945 55.845 54.840 0.099 0.000 0.745 319 L CB -0.309 41.810 42.059 0.100 0.000 0.894 319 L HN 0.182 nan 8.230 nan 0.000 0.432 320 L N -0.789 120.523 121.223 0.147 0.000 2.109 320 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 320 L C 1.723 178.698 176.870 0.175 0.000 1.086 320 L CA 1.667 56.621 54.840 0.189 0.000 0.760 320 L CB -0.076 42.139 42.059 0.261 0.000 0.910 320 L HN 0.126 nan 8.230 nan 0.000 0.437 321 L N -0.826 120.485 121.223 0.147 0.000 2.741 321 L HA 0.224 4.563 4.340 -0.001 0.000 0.237 321 L C 0.339 177.261 176.870 0.087 0.000 1.178 321 L CA -0.373 54.537 54.840 0.117 0.000 0.973 321 L CB -0.060 42.066 42.059 0.113 0.000 1.255 321 L HN 0.151 nan 8.230 nan 0.000 0.498 322 R N 0.670 121.219 120.500 0.082 0.000 3.525 322 R HA -0.214 4.126 4.340 -0.001 0.000 0.276 322 R C 0.646 176.980 176.300 0.056 0.000 1.116 322 R CA 0.421 56.558 56.100 0.061 0.000 0.745 322 R CB -1.884 28.445 30.300 0.049 0.000 1.185 322 R HN 0.254 nan 8.270 nan 0.000 0.454 323 R N 0.885 121.424 120.500 0.064 0.000 3.130 323 R HA 0.148 4.487 4.340 -0.001 0.000 0.348 323 R C -0.605 175.727 176.300 0.053 0.000 1.241 323 R CA -0.264 55.871 56.100 0.058 0.000 1.141 323 R CB 0.136 30.475 30.300 0.065 0.000 1.453 323 R HN 0.287 nan 8.270 nan 0.000 0.590 324 D N 0.000 120.428 120.400 0.047 0.000 6.856 324 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 324 D CA 0.000 54.024 54.000 0.039 0.000 0.868 324 D CB 0.000 40.823 40.800 0.039 0.000 0.688 324 D HN 0.000 nan 8.370 nan 0.000 0.683