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 1rr6_1_A DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYKN TAEWLLSHTK HRPQVAIICG SGLGGLTDKL TQAQIFDYSE DATA SEQUENCE IPNFPRSTVP GHAGRLVFGF LNGRACVMMQ GRFHMYEGYP LWKVTFPVRV DATA SEQUENCE FHLLGVDTLV VTNAAGGLNP KFEVGDIMLI RDHINLPGFS GQNPLRGPND DATA SEQUENCE ERFGDRFPAM SDAYDRTMRQ RALSTWKQMG EQRELQEGTY VMVAGPSFET DATA SEQUENCE VAECRVLQKL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDYESL DATA SEQUENCE EKANHEEVLA AGKQAAQKLE QFVSILMASI PL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.766 175.510 -1.240 0.000 1.280 3 N CA 0.000 52.280 53.050 -1.283 0.000 0.885 3 N CB 0.000 38.201 38.487 -0.476 0.000 1.341 4 G N 1.296 108.799 108.800 -2.161 0.000 2.586 4 G HA2 -0.101 3.849 3.960 -0.018 0.000 0.215 4 G HA3 -0.101 3.849 3.960 -0.018 0.000 0.215 4 G C -0.197 174.214 174.900 -0.815 0.000 1.128 4 G CA 0.950 45.290 45.100 -1.267 0.000 0.774 4 G HN 0.483 nan 8.290 nan 0.000 0.543 5 Y N 1.644 121.638 120.300 -0.511 0.000 2.367 5 Y HA 0.402 4.950 4.550 -0.004 0.000 0.342 5 Y C 1.170 176.982 175.900 -0.146 0.000 0.979 5 Y CA -1.304 56.597 58.100 -0.331 0.000 1.161 5 Y CB 0.687 38.878 38.460 -0.449 0.000 1.155 5 Y HN 0.007 nan 8.280 nan 0.000 0.503 6 T N -1.210 113.380 114.554 0.061 0.000 2.788 6 T HA 0.015 4.354 4.350 -0.018 0.000 0.280 6 T C 0.920 175.808 174.700 0.313 0.000 0.984 6 T CA -0.316 61.876 62.100 0.153 0.000 0.972 6 T CB 0.502 69.426 68.868 0.094 0.000 1.039 6 T HN 0.637 nan 8.240 nan 0.000 0.530 7 Y N 0.844 121.300 120.300 0.259 0.000 2.293 7 Y HA -0.047 4.491 4.550 -0.019 0.000 0.291 7 Y C 2.472 178.535 175.900 0.272 0.000 1.137 7 Y CA 1.675 59.981 58.100 0.343 0.000 1.202 7 Y CB -0.297 38.227 38.460 0.106 0.000 0.990 7 Y HN 0.663 nan 8.280 nan 0.000 0.537 8 E N 0.240 120.551 120.200 0.184 0.000 2.077 8 E HA -0.207 4.133 4.350 -0.018 0.000 0.193 8 E C 1.758 178.377 176.600 0.031 0.000 0.989 8 E CA 1.413 57.863 56.400 0.083 0.000 0.800 8 E CB -0.396 29.360 29.700 0.094 0.000 0.746 8 E HN 0.603 nan 8.360 nan 0.000 0.452 9 D N 0.075 120.491 120.400 0.025 0.000 2.149 9 D HA -0.166 4.463 4.640 -0.018 0.000 0.198 9 D C 1.972 178.274 176.300 0.004 0.000 0.990 9 D CA 0.984 54.976 54.000 -0.013 0.000 0.839 9 D CB -0.368 40.407 40.800 -0.041 0.000 0.948 9 D HN 0.285 nan 8.370 nan 0.000 0.460 10 Y N 1.037 121.371 120.300 0.057 0.000 2.145 10 Y HA -0.145 4.395 4.550 -0.016 0.000 0.286 10 Y C 2.507 178.346 175.900 -0.103 0.000 1.145 10 Y CA 0.993 59.073 58.100 -0.034 0.000 1.148 10 Y CB -0.373 38.063 38.460 -0.040 0.000 0.981 10 Y HN -0.165 nan 8.280 nan 0.000 0.507 11 K N 0.608 120.986 120.400 -0.036 0.000 1.991 11 K HA -0.170 4.140 4.320 -0.018 0.000 0.212 11 K C 1.767 178.395 176.600 0.047 0.000 1.049 11 K CA 1.799 58.059 56.287 -0.045 0.000 0.932 11 K CB -0.380 32.076 32.500 -0.074 0.000 0.717 11 K HN 0.199 nan 8.250 nan 0.000 0.441 12 N N -0.246 118.489 118.700 0.059 0.000 2.091 12 N HA -0.169 4.561 4.740 -0.018 0.000 0.193 12 N C 1.709 177.298 175.510 0.132 0.000 1.021 12 N CA 1.936 55.041 53.050 0.092 0.000 0.862 12 N CB -0.690 37.838 38.487 0.068 0.000 1.018 12 N HN 0.285 nan 8.380 nan 0.000 0.429 13 T N 1.137 115.769 114.554 0.129 0.000 2.777 13 T HA 0.005 4.344 4.350 -0.018 0.000 0.266 13 T C 2.052 176.867 174.700 0.191 0.000 1.040 13 T CA 1.235 63.435 62.100 0.166 0.000 1.141 13 T CB -0.267 68.746 68.868 0.242 0.000 0.868 13 T HN 0.369 nan 8.240 nan 0.000 0.444 14 A N 1.784 124.687 122.820 0.138 0.000 1.858 14 A HA -0.148 4.162 4.320 -0.018 0.000 0.216 14 A C 2.193 179.855 177.584 0.130 0.000 1.190 14 A CA 1.712 53.825 52.037 0.127 0.000 0.617 14 A CB -0.645 18.404 19.000 0.082 0.000 0.827 14 A HN 0.557 nan 8.150 nan 0.000 0.443 15 E N -1.678 118.595 120.200 0.122 0.000 2.058 15 E HA -0.271 4.068 4.350 -0.018 0.000 0.194 15 E C 1.791 178.477 176.600 0.143 0.000 0.997 15 E CA 1.425 57.892 56.400 0.111 0.000 0.801 15 E CB -0.300 29.463 29.700 0.105 0.000 0.746 15 E HN 0.825 nan 8.360 nan 0.000 0.450 16 W N 1.536 122.826 121.300 -0.017 0.000 2.318 16 W HA -0.217 4.435 4.660 -0.013 0.000 0.313 16 W C 1.830 178.266 176.519 -0.139 0.000 1.221 16 W CA 1.514 58.808 57.345 -0.084 0.000 1.266 16 W CB -0.224 29.130 29.460 -0.177 0.000 1.150 16 W HN -0.018 nan 8.180 nan 0.000 0.496 17 L N -0.202 121.110 121.223 0.149 0.000 2.027 17 L HA -0.237 4.092 4.340 -0.018 0.000 0.206 17 L C 2.562 179.323 176.870 -0.181 0.000 1.074 17 L CA 1.153 55.921 54.840 -0.121 0.000 0.745 17 L CB -1.040 41.047 42.059 0.048 0.000 0.898 17 L HN 0.048 nan 8.230 nan 0.000 0.433 18 L N -0.288 120.905 121.223 -0.049 0.000 2.043 18 L HA -0.218 4.111 4.340 -0.018 0.000 0.212 18 L C 2.461 179.282 176.870 -0.081 0.000 1.075 18 L CA 1.757 56.567 54.840 -0.050 0.000 0.752 18 L CB -0.533 41.530 42.059 0.007 0.000 0.891 18 L HN 0.408 nan 8.230 nan 0.000 0.432 19 S N -2.862 112.797 115.700 -0.068 0.000 2.671 19 S HA -0.019 4.440 4.470 -0.018 0.000 0.220 19 S C 0.945 175.421 174.600 -0.207 0.000 0.951 19 S CA -0.063 58.079 58.200 -0.096 0.000 0.932 19 S CB -0.257 62.911 63.200 -0.053 0.000 0.777 19 S HN 0.453 nan 8.310 nan 0.000 0.508 20 H N 0.187 119.018 119.070 -0.399 0.000 3.058 20 H HA 0.444 4.990 4.556 -0.017 0.000 0.266 20 H C -0.012 175.219 175.328 -0.162 0.000 1.135 20 H CA 0.202 56.014 56.048 -0.393 0.000 1.174 20 H CB 1.297 30.577 29.762 -0.804 0.000 1.581 20 H HN 0.420 nan 8.280 nan 0.000 0.553 21 T N -0.731 113.729 114.554 -0.156 0.000 2.982 21 T HA 0.177 4.516 4.350 -0.018 0.000 0.321 21 T C 0.131 174.717 174.700 -0.190 0.000 1.229 21 T CA -0.666 61.292 62.100 -0.237 0.000 1.044 21 T CB 1.106 69.705 68.868 -0.449 0.000 1.184 21 T HN -0.107 nan 8.240 nan 0.000 0.477 22 K N 1.467 121.790 120.400 -0.128 0.000 2.400 22 K HA 0.105 4.414 4.320 -0.018 0.000 0.194 22 K C 0.531 177.211 176.600 0.134 0.000 1.033 22 K CA 0.311 56.607 56.287 0.016 0.000 1.021 22 K CB -0.141 32.402 32.500 0.071 0.000 0.808 22 K HN 0.693 nan 8.250 nan 0.000 0.505 23 H N 0.915 119.938 119.070 -0.078 0.000 2.790 23 H HA 0.145 4.691 4.556 -0.018 0.000 0.358 23 H C 0.145 175.453 175.328 -0.035 0.000 1.103 23 H CA -0.176 55.841 56.048 -0.051 0.000 1.426 23 H CB 0.678 30.417 29.762 -0.038 0.000 1.424 23 H HN -0.300 nan 8.280 nan 0.000 0.599 24 R N 3.342 123.911 120.500 0.115 0.000 2.576 24 R HA 0.208 4.537 4.340 -0.018 0.000 0.283 24 R C -2.667 173.663 176.300 0.050 0.000 1.493 24 R CA -1.792 54.361 56.100 0.088 0.000 1.170 24 R CB 1.229 31.564 30.300 0.059 0.000 1.189 24 R HN 0.598 nan 8.270 nan 0.000 0.542 25 P HA 0.079 nan 4.420 nan 0.000 0.272 25 P C -0.111 177.173 177.300 -0.027 0.000 1.223 25 P CA -0.112 62.981 63.100 -0.012 0.000 0.784 25 P CB 1.534 33.220 31.700 -0.024 0.000 0.923 26 Q N 0.916 120.680 119.800 -0.059 0.000 2.477 26 Q HA 0.141 4.471 4.340 -0.018 0.000 0.252 26 Q C -0.416 175.554 176.000 -0.050 0.000 0.869 26 Q CA 0.371 56.154 55.803 -0.033 0.000 0.969 26 Q CB 0.744 29.473 28.738 -0.015 0.000 1.144 26 Q HN 0.288 nan 8.270 nan 0.000 0.577 27 V N 1.806 121.666 119.914 -0.089 0.000 2.495 27 V HA 0.728 4.838 4.120 -0.018 0.000 0.298 27 V C -0.499 175.473 176.094 -0.204 0.000 1.031 27 V CA -0.646 61.593 62.300 -0.102 0.000 0.871 27 V CB 1.321 33.102 31.823 -0.069 0.000 0.988 27 V HN 0.298 nan 8.190 nan 0.000 0.432 28 A N 5.948 128.623 122.820 -0.241 0.000 2.317 28 A HA 0.915 5.224 4.320 -0.018 0.000 0.327 28 A C -0.717 176.711 177.584 -0.260 0.000 1.178 28 A CA -0.529 51.229 52.037 -0.465 0.000 0.817 28 A CB 0.666 19.235 19.000 -0.717 0.000 1.189 28 A HN 0.782 nan 8.150 nan 0.000 0.489 29 I N 2.707 123.124 120.570 -0.254 0.000 2.436 29 I HA 0.360 4.519 4.170 -0.018 0.000 0.289 29 I C -0.892 175.180 176.117 -0.076 0.000 1.010 29 I CA -0.299 60.934 61.300 -0.110 0.000 1.098 29 I CB 1.920 39.880 38.000 -0.066 0.000 1.266 29 I HN 0.490 nan 8.210 nan 0.000 0.434 30 I N 5.423 125.966 120.570 -0.045 0.000 2.330 30 I HA 0.259 4.418 4.170 -0.018 0.000 0.286 30 I C -0.373 175.701 176.117 -0.072 0.000 1.025 30 I CA -0.405 60.873 61.300 -0.036 0.000 1.197 30 I CB 1.048 39.026 38.000 -0.037 0.000 1.358 30 I HN 0.571 nan 8.210 nan 0.000 0.467 31 C N 5.850 125.124 119.300 -0.044 0.000 2.464 31 C HA 0.453 4.902 4.460 -0.018 0.000 0.370 31 C C 1.408 176.373 174.990 -0.042 0.000 1.267 31 C CA -0.670 58.324 59.018 -0.040 0.000 1.781 31 C CB -0.612 27.128 27.740 0.000 0.000 2.431 31 C HN 0.926 nan 8.230 nan 0.000 0.556 32 G N 2.170 110.926 108.800 -0.073 0.000 2.525 32 G HA2 0.333 4.282 3.960 -0.018 0.000 0.276 32 G HA3 0.333 4.282 3.960 -0.018 0.000 0.276 32 G C 0.146 175.069 174.900 0.038 0.000 1.388 32 G CA -0.264 44.818 45.100 -0.030 0.000 1.050 32 G HN 0.791 nan 8.290 nan 0.000 0.520 33 S N -0.910 114.843 115.700 0.088 0.000 2.544 33 S HA 0.374 4.834 4.470 -0.018 0.000 0.290 33 S C 1.516 176.163 174.600 0.078 0.000 1.276 33 S CA 1.026 59.295 58.200 0.114 0.000 1.075 33 S CB -0.323 62.972 63.200 0.157 0.000 0.849 33 S HN 2.197 nan 8.310 nan 0.000 0.494 34 G N 3.778 112.620 108.800 0.070 0.000 2.203 34 G HA2 -0.204 3.745 3.960 -0.018 0.000 0.263 34 G HA3 -0.204 3.745 3.960 -0.018 0.000 0.263 34 G C 0.327 175.265 174.900 0.064 0.000 1.012 34 G CA 0.703 45.837 45.100 0.056 0.000 0.749 34 G HN 0.867 nan 8.290 nan 0.000 0.512 35 L N -0.945 120.316 121.223 0.063 0.000 3.016 35 L HA 0.361 4.690 4.340 -0.018 0.000 0.267 35 L C 2.306 179.214 176.870 0.065 0.000 1.182 35 L CA 0.298 55.184 54.840 0.077 0.000 0.997 35 L CB 0.149 42.251 42.059 0.071 0.000 1.354 35 L HN 0.162 nan 8.230 nan 0.000 0.569 36 G N 0.650 109.481 108.800 0.052 0.000 2.586 36 G HA2 -0.113 3.836 3.960 -0.018 0.000 0.215 36 G HA3 -0.113 3.836 3.960 -0.018 0.000 0.215 36 G C 1.462 176.388 174.900 0.044 0.000 1.128 36 G CA 0.708 45.833 45.100 0.042 0.000 0.774 36 G HN 0.456 nan 8.290 nan 0.000 0.543 37 G N 1.009 109.841 108.800 0.053 0.000 2.448 37 G HA2 -0.182 3.768 3.960 -0.018 0.000 0.219 37 G HA3 -0.182 3.768 3.960 -0.018 0.000 0.219 37 G C 1.667 176.599 174.900 0.054 0.000 1.127 37 G CA 0.454 45.585 45.100 0.052 0.000 0.766 37 G HN 0.453 nan 8.290 nan 0.000 0.552 38 L N 0.407 121.667 121.223 0.063 0.000 2.211 38 L HA -0.188 4.141 4.340 -0.018 0.000 0.216 38 L C 3.074 179.972 176.870 0.046 0.000 1.092 38 L CA 1.572 56.450 54.840 0.062 0.000 0.767 38 L CB -0.490 41.610 42.059 0.069 0.000 0.894 38 L HN 0.325 nan 8.230 nan 0.000 0.437 39 T N -0.985 113.592 114.554 0.038 0.000 2.803 39 T HA -0.213 4.126 4.350 -0.018 0.000 0.269 39 T C 1.454 176.178 174.700 0.039 0.000 1.052 39 T CA 1.748 63.867 62.100 0.033 0.000 1.136 39 T CB -0.192 68.691 68.868 0.025 0.000 0.864 39 T HN 0.408 nan 8.240 nan 0.000 0.467 40 D N 1.031 121.455 120.400 0.040 0.000 2.097 40 D HA -0.064 4.566 4.640 -0.018 0.000 0.195 40 D C 2.114 178.440 176.300 0.044 0.000 0.989 40 D CA 1.028 55.052 54.000 0.039 0.000 0.827 40 D CB -0.177 40.645 40.800 0.037 0.000 0.966 40 D HN 0.487 nan 8.370 nan 0.000 0.456 41 K N 0.395 120.823 120.400 0.047 0.000 2.442 41 K HA -0.002 4.307 4.320 -0.018 0.000 0.198 41 K C 0.926 177.561 176.600 0.057 0.000 1.044 41 K CA 0.194 56.511 56.287 0.049 0.000 0.948 41 K CB 0.116 32.646 32.500 0.050 0.000 0.762 41 K HN 0.209 nan 8.250 nan 0.000 0.472 42 L N 1.789 123.049 121.223 0.062 0.000 2.417 42 L HA 0.079 4.409 4.340 -0.018 0.000 0.268 42 L C 0.746 177.674 176.870 0.097 0.000 1.158 42 L CA -0.238 54.651 54.840 0.082 0.000 0.819 42 L CB 0.734 42.839 42.059 0.076 0.000 1.112 42 L HN 0.095 nan 8.230 nan 0.000 0.458 43 T N -1.305 113.329 114.554 0.134 0.000 2.888 43 T HA 0.335 4.675 4.350 -0.018 0.000 0.284 43 T C -0.089 174.721 174.700 0.185 0.000 1.017 43 T CA -0.682 61.496 62.100 0.129 0.000 1.022 43 T CB 1.786 70.712 68.868 0.097 0.000 1.013 43 T HN 0.667 nan 8.240 nan 0.000 0.465 44 Q N -0.511 119.383 119.800 0.158 0.000 2.494 44 Q HA -0.179 4.150 4.340 -0.018 0.000 0.272 44 Q C 0.247 176.419 176.000 0.288 0.000 1.145 44 Q CA 0.452 56.380 55.803 0.209 0.000 0.943 44 Q CB -2.071 26.817 28.738 0.249 0.000 1.338 44 Q HN 1.157 nan 8.270 nan 0.000 0.492 45 A N 1.310 124.246 122.820 0.193 0.000 2.505 45 A HA 0.154 4.463 4.320 -0.018 0.000 0.271 45 A C 0.265 177.927 177.584 0.130 0.000 1.112 45 A CA 0.492 52.636 52.037 0.179 0.000 0.781 45 A CB 0.276 19.341 19.000 0.108 0.000 1.059 45 A HN 0.354 nan 8.150 nan 0.000 0.508 46 Q N 2.757 122.645 119.800 0.147 0.000 2.325 46 Q HA 0.572 4.901 4.340 -0.018 0.000 0.262 46 Q C -1.005 175.002 176.000 0.011 0.000 0.968 46 Q CA -0.379 55.400 55.803 -0.040 0.000 0.877 46 Q CB 0.851 29.439 28.738 -0.249 0.000 1.253 46 Q HN 0.757 nan 8.270 nan 0.000 0.448 47 I N 3.282 123.778 120.570 -0.124 0.000 2.488 47 I HA 0.398 4.557 4.170 -0.018 0.000 0.299 47 I C -0.834 175.139 176.117 -0.241 0.000 0.984 47 I CA -0.642 60.620 61.300 -0.064 0.000 1.250 47 I CB 0.946 38.918 38.000 -0.046 0.000 1.389 47 I HN 0.551 nan 8.210 nan 0.000 0.488 48 F N 2.813 122.830 119.950 0.111 0.000 2.617 48 F HA 0.285 4.802 4.527 -0.017 0.000 0.325 48 F C -0.094 175.718 175.800 0.019 0.000 1.179 48 F CA -0.905 57.168 58.000 0.121 0.000 0.965 48 F CB 1.324 40.462 39.000 0.230 0.000 1.232 48 F HN 0.379 nan 8.300 nan 0.000 0.461 49 D N 2.699 123.201 120.400 0.171 0.000 2.372 49 D HA 0.000 4.630 4.640 -0.018 0.000 0.243 49 D C 0.699 177.043 176.300 0.073 0.000 1.121 49 D CA 0.031 54.045 54.000 0.024 0.000 0.898 49 D CB 1.168 41.996 40.800 0.046 0.000 1.202 49 D HN 0.440 nan 8.370 nan 0.000 0.428 50 Y N 1.176 121.504 120.300 0.046 0.000 2.165 50 Y HA -0.252 4.289 4.550 -0.017 0.000 0.286 50 Y C 2.794 178.710 175.900 0.026 0.000 1.155 50 Y CA 0.960 59.050 58.100 -0.016 0.000 1.164 50 Y CB -1.184 37.448 38.460 0.286 0.000 0.978 50 Y HN 0.413 nan 8.280 nan 0.000 0.513 51 S N 0.646 116.484 115.700 0.229 0.000 2.407 51 S HA -0.289 4.170 4.470 -0.018 0.000 0.235 51 S C 1.567 176.205 174.600 0.062 0.000 1.036 51 S CA 1.726 60.013 58.200 0.144 0.000 1.013 51 S CB -0.696 62.580 63.200 0.127 0.000 0.820 51 S HN 0.771 nan 8.310 nan 0.000 0.476 52 E N 0.641 120.872 120.200 0.051 0.000 2.442 52 E HA 0.203 4.543 4.350 -0.018 0.000 0.195 52 E C 0.292 176.709 176.600 -0.305 0.000 1.030 52 E CA -0.058 56.338 56.400 -0.007 0.000 0.869 52 E CB -0.313 29.491 29.700 0.172 0.000 0.857 52 E HN 0.597 nan 8.360 nan 0.000 0.505 53 I N 3.302 123.679 120.570 -0.321 0.000 2.322 53 I HA 0.200 4.359 4.170 -0.018 0.000 0.292 53 I C -2.185 173.695 176.117 -0.395 0.000 1.060 53 I CA -2.433 58.499 61.300 -0.614 0.000 1.309 53 I CB 0.424 38.105 38.000 -0.532 0.000 1.415 53 I HN -0.245 nan 8.210 nan 0.000 0.492 54 P HA -0.057 nan 4.420 nan 0.000 0.264 54 P C 0.025 177.291 177.300 -0.056 0.000 1.179 54 P CA 0.689 63.595 63.100 -0.324 0.000 0.763 54 P CB 0.198 31.643 31.700 -0.424 0.000 0.806 55 N N -1.415 117.242 118.700 -0.072 0.000 2.815 55 N HA -0.240 4.489 4.740 -0.018 0.000 0.247 55 N C -0.424 174.892 175.510 -0.325 0.000 1.030 55 N CA 0.337 53.284 53.050 -0.171 0.000 0.881 55 N CB -1.814 36.525 38.487 -0.247 0.000 1.134 55 N HN 0.302 nan 8.380 nan 0.000 0.582 56 F N 1.349 121.187 119.950 -0.188 0.000 2.456 56 F HA 0.282 4.799 4.527 -0.016 0.000 0.358 56 F C -1.625 174.033 175.800 -0.237 0.000 1.095 56 F CA -2.064 55.863 58.000 -0.123 0.000 1.216 56 F CB 0.573 39.584 39.000 0.020 0.000 1.125 56 F HN -0.202 nan 8.300 nan 0.000 0.549 57 P HA -0.021 nan 4.420 nan 0.000 0.258 57 P C -0.638 176.446 177.300 -0.360 0.000 1.187 57 P CA 0.173 62.886 63.100 -0.644 0.000 0.767 57 P CB 0.259 31.046 31.700 -1.522 0.000 0.770 58 R N 3.349 123.801 120.500 -0.079 0.000 2.316 58 R HA 0.189 4.518 4.340 -0.018 0.000 0.314 58 R C 0.325 176.728 176.300 0.172 0.000 1.069 58 R CA -0.135 56.025 56.100 0.100 0.000 0.959 58 R CB 0.201 30.555 30.300 0.090 0.000 0.987 58 R HN 0.373 nan 8.270 nan 0.000 0.446 59 S N 2.449 118.339 115.700 0.316 0.000 2.558 59 S HA -0.076 4.384 4.470 -0.018 0.000 0.293 59 S C 1.401 176.139 174.600 0.231 0.000 1.292 59 S CA 0.230 58.659 58.200 0.381 0.000 1.063 59 S CB 0.659 64.107 63.200 0.413 0.000 0.831 59 S HN 0.765 nan 8.310 nan 0.000 0.499 60 T N 2.949 117.620 114.554 0.196 0.000 2.645 60 T HA 0.017 4.356 4.350 -0.018 0.000 0.233 60 T C 0.869 175.566 174.700 -0.005 0.000 1.158 60 T CA 1.188 63.320 62.100 0.053 0.000 1.610 60 T CB -0.459 68.395 68.868 -0.024 0.000 1.059 60 T HN 0.620 nan 8.240 nan 0.000 0.395 61 V N 2.176 122.044 119.914 -0.076 0.000 3.098 61 V HA 0.287 4.397 4.120 -0.018 0.000 0.416 61 V C -1.902 174.030 176.094 -0.271 0.000 1.449 61 V CA -0.990 61.149 62.300 -0.269 0.000 1.486 61 V CB 0.269 32.030 31.823 -0.102 0.000 1.277 61 V HN 0.394 nan 8.190 nan 0.000 0.623 62 P HA 0.092 nan 4.420 nan 0.000 0.206 62 P C 1.500 178.761 177.300 -0.065 0.000 1.209 62 P CA 1.768 64.850 63.100 -0.031 0.000 0.923 62 P CB 0.201 31.957 31.700 0.092 0.000 0.761 63 G N -3.564 105.217 108.800 -0.031 0.000 3.342 63 G HA2 0.029 3.979 3.960 -0.018 0.000 0.252 63 G HA3 0.029 3.979 3.960 -0.018 0.000 0.252 63 G C 0.012 175.018 174.900 0.177 0.000 1.011 63 G CA 0.019 45.162 45.100 0.072 0.000 0.869 63 G HN 0.357 nan 8.290 nan 0.000 0.514 64 H N -0.837 118.297 119.070 0.106 0.000 3.141 64 H HA -0.238 4.307 4.556 -0.018 0.000 0.260 64 H C 1.183 176.549 175.328 0.063 0.000 1.132 64 H CA 0.861 56.966 56.048 0.094 0.000 1.171 64 H CB -1.618 28.187 29.762 0.071 0.000 1.274 64 H HN 0.584 nan 8.280 nan 0.000 0.329 65 A N 1.198 124.106 122.820 0.148 0.000 3.219 65 A HA 0.540 4.849 4.320 -0.018 0.000 0.314 65 A C 1.153 178.704 177.584 -0.055 0.000 1.081 65 A CA 0.336 52.404 52.037 0.051 0.000 0.995 65 A CB 0.119 19.153 19.000 0.056 0.000 1.067 65 A HN 0.403 nan 8.150 nan 0.000 0.533 66 G N 1.323 110.054 108.800 -0.115 0.000 2.393 66 G HA2 0.517 4.466 3.960 -0.018 0.000 0.311 66 G HA3 0.517 4.466 3.960 -0.018 0.000 0.311 66 G C 0.013 174.169 174.900 -1.239 0.000 1.067 66 G CA -0.588 44.210 45.100 -0.502 0.000 1.000 66 G HN 0.783 nan 8.290 nan 0.000 0.422 67 R N 1.610 121.506 120.500 -1.008 0.000 2.744 67 R HA 0.646 4.975 4.340 -0.018 0.000 0.279 67 R C -1.709 174.413 176.300 -0.297 0.000 0.977 67 R CA -1.191 54.527 56.100 -0.636 0.000 0.906 67 R CB 1.718 31.884 30.300 -0.223 0.000 1.197 67 R HN 0.263 nan 8.270 nan 0.000 0.463 68 L N 2.594 123.821 121.223 0.007 0.000 2.255 68 L HA 0.332 4.662 4.340 -0.018 0.000 0.289 68 L C -1.045 175.937 176.870 0.187 0.000 1.046 68 L CA -0.522 54.427 54.840 0.181 0.000 0.816 68 L CB 1.789 44.016 42.059 0.280 0.000 1.197 68 L HN 0.549 nan 8.230 nan 0.000 0.427 69 V N 5.919 125.863 119.914 0.050 0.000 2.311 69 V HA 0.368 4.478 4.120 -0.018 0.000 0.275 69 V C 0.070 176.189 176.094 0.042 0.000 1.022 69 V CA -0.624 61.736 62.300 0.099 0.000 0.830 69 V CB 0.438 32.288 31.823 0.046 0.000 1.012 69 V HN 0.395 nan 8.190 nan 0.000 0.452 70 F N 2.708 122.738 119.950 0.134 0.000 2.370 70 F HA 0.861 5.377 4.527 -0.019 0.000 0.324 70 F C 1.095 176.997 175.800 0.170 0.000 1.116 70 F CA 0.703 58.793 58.000 0.150 0.000 1.123 70 F CB 1.592 40.735 39.000 0.238 0.000 1.238 70 F HN 0.726 nan 8.300 nan 0.000 0.536 71 G N 0.310 109.264 108.800 0.256 0.000 2.343 71 G HA2 0.314 4.264 3.960 -0.018 0.000 0.289 71 G HA3 0.314 4.264 3.960 -0.018 0.000 0.289 71 G C -2.223 172.549 174.900 -0.212 0.000 1.295 71 G CA -1.114 44.032 45.100 0.076 0.000 0.869 71 G HN 0.320 nan 8.290 nan 0.000 0.522 72 F N -0.354 119.587 119.950 -0.015 0.000 2.495 72 F HA 0.767 5.284 4.527 -0.017 0.000 0.327 72 F C -0.072 175.721 175.800 -0.011 0.000 1.103 72 F CA -0.766 57.214 58.000 -0.033 0.000 0.949 72 F CB 2.255 41.220 39.000 -0.058 0.000 1.142 72 F HN 0.391 nan 8.300 nan 0.000 0.457 73 L N 4.818 126.144 121.223 0.171 0.000 2.406 73 L HA 0.436 4.766 4.340 -0.018 0.000 0.270 73 L C 0.018 176.944 176.870 0.092 0.000 0.982 73 L CA -0.386 54.513 54.840 0.099 0.000 0.843 73 L CB 0.894 42.981 42.059 0.047 0.000 1.225 73 L HN 0.682 nan 8.230 nan 0.000 0.412 74 N N 4.493 123.237 118.700 0.074 0.000 2.725 74 N HA -0.189 4.541 4.740 -0.018 0.000 0.251 74 N C 0.611 176.154 175.510 0.055 0.000 1.031 74 N CA 1.299 54.376 53.050 0.045 0.000 0.720 74 N CB -0.729 37.773 38.487 0.027 0.000 0.930 74 N HN 1.358 nan 8.380 nan 0.000 0.543 75 G N 0.738 109.585 108.800 0.079 0.000 2.374 75 G HA2 -0.258 3.691 3.960 -0.018 0.000 0.289 75 G HA3 -0.258 3.691 3.960 -0.018 0.000 0.289 75 G C -0.496 174.498 174.900 0.157 0.000 1.004 75 G CA 0.617 45.765 45.100 0.080 0.000 1.292 75 G HN 0.601 nan 8.290 nan 0.000 0.502 76 R N -0.622 120.054 120.500 0.293 0.000 2.572 76 R HA 0.511 4.840 4.340 -0.018 0.000 0.273 76 R C 0.017 176.366 176.300 0.081 0.000 1.168 76 R CA -0.154 56.051 56.100 0.174 0.000 1.021 76 R CB 1.077 31.415 30.300 0.064 0.000 1.249 76 R HN 1.121 nan 8.270 nan 0.000 0.423 77 A N 3.149 125.917 122.820 -0.086 0.000 2.475 77 A HA 0.331 4.641 4.320 -0.018 0.000 0.293 77 A C 0.432 177.850 177.584 -0.277 0.000 1.252 77 A CA -0.000 51.733 52.037 -0.506 0.000 0.920 77 A CB -0.437 18.334 19.000 -0.381 0.000 1.125 77 A HN 0.703 nan 8.150 nan 0.000 0.528 78 C N 0.805 119.937 119.300 -0.279 0.000 2.484 78 C HA 0.837 5.287 4.460 -0.018 0.000 0.409 78 C C 0.358 175.196 174.990 -0.253 0.000 1.434 78 C CA -0.274 58.621 59.018 -0.206 0.000 1.913 78 C CB 1.566 29.220 27.740 -0.142 0.000 2.028 78 C HN 0.840 nan 8.230 nan 0.000 0.516 79 V N 2.102 121.798 119.914 -0.362 0.000 2.781 79 V HA 0.420 4.529 4.120 -0.018 0.000 0.289 79 V C -1.236 174.569 176.094 -0.481 0.000 1.275 79 V CA -0.146 61.784 62.300 -0.618 0.000 0.936 79 V CB 1.195 32.458 31.823 -0.935 0.000 1.074 79 V HN 0.902 nan 8.190 nan 0.000 0.444 80 M N 6.823 126.237 119.600 -0.310 0.000 2.508 80 M HA 0.631 5.100 4.480 -0.018 0.000 0.327 80 M C -0.555 175.716 176.300 -0.048 0.000 1.160 80 M CA -0.532 54.671 55.300 -0.162 0.000 0.980 80 M CB 2.365 34.917 32.600 -0.079 0.000 1.693 80 M HN 0.456 nan 8.290 nan 0.000 0.452 81 M N 2.341 121.962 119.600 0.035 0.000 2.066 81 M HA 0.251 4.720 4.480 -0.018 0.000 0.340 81 M C -0.519 175.831 176.300 0.084 0.000 1.053 81 M CA -0.165 55.237 55.300 0.170 0.000 0.983 81 M CB 1.248 33.975 32.600 0.211 0.000 1.520 81 M HN 0.602 nan 8.290 nan 0.000 0.428 82 Q N 3.276 123.108 119.800 0.053 0.000 2.569 82 Q HA 0.510 4.839 4.340 -0.018 0.000 0.226 82 Q C -0.528 175.476 176.000 0.007 0.000 1.136 82 Q CA -0.237 55.571 55.803 0.008 0.000 0.947 82 Q CB 0.754 29.480 28.738 -0.021 0.000 1.218 82 Q HN 0.957 nan 8.270 nan 0.000 0.547 83 G N 2.898 111.720 108.800 0.035 0.000 3.187 83 G HA2 -0.077 3.873 3.960 -0.018 0.000 0.682 83 G HA3 -0.077 3.873 3.960 -0.018 0.000 0.682 83 G C -1.204 173.658 174.900 -0.063 0.000 1.266 83 G CA -0.735 44.391 45.100 0.043 0.000 0.902 83 G HN 0.673 nan 8.290 nan 0.000 0.589 84 R N 0.331 120.697 120.500 -0.223 0.000 2.930 84 R HA 0.919 5.248 4.340 -0.018 0.000 0.257 84 R C -0.864 175.001 176.300 -0.725 0.000 1.107 84 R CA -1.140 54.598 56.100 -0.604 0.000 0.999 84 R CB 0.948 30.982 30.300 -0.444 0.000 1.209 84 R HN 0.322 nan 8.270 nan 0.000 0.486 85 F N -0.160 119.515 119.950 -0.459 0.000 2.422 85 F HA 0.482 5.002 4.527 -0.011 0.000 0.333 85 F C 0.082 175.503 175.800 -0.632 0.000 1.095 85 F CA -0.725 56.957 58.000 -0.530 0.000 1.038 85 F CB 1.233 39.758 39.000 -0.792 0.000 1.156 85 F HN 0.463 nan 8.300 nan 0.000 0.483 86 H N 0.823 119.837 119.070 -0.093 0.000 2.797 86 H HA 0.380 4.925 4.556 -0.019 0.000 0.372 86 H C 0.781 175.954 175.328 -0.257 0.000 1.168 86 H CA -0.951 54.898 56.048 -0.332 0.000 1.163 86 H CB 1.726 30.887 29.762 -1.000 0.000 1.778 86 H HN 0.722 nan 8.280 nan 0.000 0.551 87 M N 0.977 120.524 119.600 -0.087 0.000 2.132 87 M HA -0.130 4.339 4.480 -0.018 0.000 0.263 87 M C 1.254 177.525 176.300 -0.048 0.000 1.065 87 M CA 1.546 56.822 55.300 -0.042 0.000 1.122 87 M CB -0.039 32.562 32.600 0.003 0.000 1.365 87 M HN 0.808 nan 8.290 nan 0.000 0.411 88 Y N -0.409 119.927 120.300 0.059 0.000 2.483 88 Y HA -0.030 4.509 4.550 -0.017 0.000 0.291 88 Y C 1.304 177.182 175.900 -0.037 0.000 1.143 88 Y CA 1.077 59.167 58.100 -0.016 0.000 1.289 88 Y CB -1.479 36.943 38.460 -0.064 0.000 0.983 88 Y HN 0.372 nan 8.280 nan 0.000 0.556 89 E N 0.205 120.320 120.200 -0.142 0.000 2.502 89 E HA 0.192 4.531 4.350 -0.018 0.000 0.194 89 E C 1.624 178.060 176.600 -0.273 0.000 1.062 89 E CA 0.472 56.809 56.400 -0.105 0.000 0.867 89 E CB -0.062 29.605 29.700 -0.056 0.000 0.888 89 E HN 0.740 nan 8.360 nan 0.000 0.510 90 G N 0.621 109.289 108.800 -0.220 0.000 2.195 90 G HA2 -0.258 3.692 3.960 -0.018 0.000 0.224 90 G HA3 -0.258 3.692 3.960 -0.018 0.000 0.224 90 G C -0.182 174.527 174.900 -0.320 0.000 0.990 90 G CA -0.399 44.541 45.100 -0.267 0.000 0.639 90 G HN 0.183 nan 8.290 nan 0.000 0.514 91 Y N 1.675 121.839 120.300 -0.226 0.000 2.411 91 Y HA 0.454 4.993 4.550 -0.018 0.000 0.333 91 Y C -1.631 174.042 175.900 -0.378 0.000 1.186 91 Y CA -1.544 56.353 58.100 -0.338 0.000 1.381 91 Y CB 0.392 38.645 38.460 -0.346 0.000 1.273 91 Y HN 0.020 nan 8.280 nan 0.000 0.546 92 P HA 0.141 nan 4.420 nan 0.000 0.278 92 P C 0.472 177.460 177.300 -0.520 0.000 1.238 92 P CA -0.310 62.472 63.100 -0.530 0.000 0.794 92 P CB 0.816 31.909 31.700 -1.010 0.000 0.955 93 L N 1.394 122.458 121.223 -0.264 0.000 2.261 93 L HA -0.131 4.198 4.340 -0.018 0.000 0.216 93 L C 1.795 178.619 176.870 -0.078 0.000 1.114 93 L CA 1.199 55.957 54.840 -0.137 0.000 0.777 93 L CB -0.657 41.382 42.059 -0.034 0.000 0.910 93 L HN 0.642 nan 8.230 nan 0.000 0.440 94 W N -0.483 120.821 121.300 0.007 0.000 3.077 94 W HA 0.039 4.674 4.660 -0.041 0.000 0.245 94 W C 1.532 178.132 176.519 0.136 0.000 1.316 94 W CA -0.077 57.310 57.345 0.069 0.000 1.537 94 W CB -0.533 28.977 29.460 0.085 0.000 1.131 94 W HN 0.145 nan 8.180 nan 0.000 0.695 95 K N 0.652 120.868 120.400 -0.306 0.000 2.240 95 K HA 0.010 4.319 4.320 -0.018 0.000 0.202 95 K C 2.123 178.542 176.600 -0.302 0.000 1.053 95 K CA 0.472 56.572 56.287 -0.312 0.000 0.973 95 K CB -0.099 31.997 32.500 -0.674 0.000 0.924 95 K HN -0.142 nan 8.250 nan 0.000 0.477 96 V N 1.940 121.683 119.914 -0.284 0.000 2.380 96 V HA -0.234 3.875 4.120 -0.018 0.000 0.251 96 V C 2.044 178.089 176.094 -0.081 0.000 1.063 96 V CA 2.429 64.634 62.300 -0.158 0.000 1.055 96 V CB -0.652 31.087 31.823 -0.139 0.000 0.657 96 V HN 0.550 nan 8.190 nan 0.000 0.455 97 T N -4.018 110.490 114.554 -0.077 0.000 3.134 97 T HA 0.099 4.439 4.350 -0.018 0.000 0.260 97 T C 1.290 175.917 174.700 -0.122 0.000 1.027 97 T CA -0.130 61.909 62.100 -0.103 0.000 0.913 97 T CB -0.246 68.573 68.868 -0.081 0.000 1.046 97 T HN 0.315 nan 8.240 nan 0.000 0.553 98 F N 3.498 123.296 119.950 -0.253 0.000 2.171 98 F HA 0.162 4.682 4.527 -0.012 0.000 0.300 98 F C -1.206 174.299 175.800 -0.491 0.000 1.090 98 F CA 0.349 58.146 58.000 -0.338 0.000 1.293 98 F CB -0.995 37.653 39.000 -0.587 0.000 1.013 98 F HN 0.165 nan 8.300 nan 0.000 0.486 99 P HA -0.172 nan 4.420 nan 0.000 0.215 99 P C 2.169 178.700 177.300 -1.281 0.000 1.157 99 P CA 1.933 64.358 63.100 -1.125 0.000 0.868 99 P CB -0.091 31.079 31.700 -0.884 0.000 0.788 100 V N -0.073 119.350 119.914 -0.819 0.000 2.439 100 V HA -0.287 3.822 4.120 -0.018 0.000 0.253 100 V C 2.344 178.220 176.094 -0.363 0.000 1.074 100 V CA 1.892 63.916 62.300 -0.459 0.000 1.076 100 V CB -0.977 30.715 31.823 -0.220 0.000 0.664 100 V HN 0.143 nan 8.190 nan 0.000 0.461 101 R N -1.141 119.056 120.500 -0.506 0.000 2.200 101 R HA 0.020 4.349 4.340 -0.018 0.000 0.208 101 R C 2.125 178.261 176.300 -0.272 0.000 1.033 101 R CA 0.635 56.434 56.100 -0.501 0.000 1.000 101 R CB -0.118 29.549 30.300 -1.055 0.000 0.906 101 R HN 0.409 nan 8.270 nan 0.000 0.462 102 V N 0.610 120.255 119.914 -0.449 0.000 2.379 102 V HA -0.200 3.909 4.120 -0.018 0.000 0.245 102 V C 1.856 177.967 176.094 0.029 0.000 1.044 102 V CA 1.557 63.695 62.300 -0.269 0.000 1.036 102 V CB -0.441 31.109 31.823 -0.455 0.000 0.664 102 V HN 0.109 nan 8.190 nan 0.000 0.453 103 F N 0.670 120.596 119.950 -0.040 0.000 2.095 103 F HA -0.192 4.326 4.527 -0.015 0.000 0.298 103 F C 2.474 178.297 175.800 0.039 0.000 1.104 103 F CA 1.823 59.826 58.000 0.005 0.000 1.232 103 F CB -1.567 37.420 39.000 -0.021 0.000 0.987 103 F HN 0.337 nan 8.300 nan 0.000 0.475 104 H N 0.282 119.446 119.070 0.157 0.000 2.319 104 H HA -0.150 4.396 4.556 -0.018 0.000 0.297 104 H C 1.997 177.392 175.328 0.111 0.000 1.097 104 H CA 2.021 58.133 56.048 0.107 0.000 1.285 104 H CB -0.526 29.282 29.762 0.076 0.000 1.368 104 H HN 0.238 nan 8.280 nan 0.000 0.495 105 L N 0.089 121.316 121.223 0.007 0.000 2.456 105 L HA -0.082 4.248 4.340 -0.018 0.000 0.224 105 L C 2.034 178.893 176.870 -0.018 0.000 1.148 105 L CA 0.406 55.210 54.840 -0.059 0.000 0.825 105 L CB -0.175 41.913 42.059 0.048 0.000 0.937 105 L HN 0.378 nan 8.230 nan 0.000 0.450 106 L N -0.760 120.496 121.223 0.054 0.000 2.418 106 L HA 0.081 4.410 4.340 -0.018 0.000 0.218 106 L C 1.575 178.473 176.870 0.048 0.000 1.125 106 L CA 0.848 55.744 54.840 0.094 0.000 0.835 106 L CB -0.153 42.027 42.059 0.202 0.000 0.953 106 L HN 0.492 nan 8.230 nan 0.000 0.454 107 G N -0.728 108.067 108.800 -0.008 0.000 2.211 107 G HA2 -0.216 3.734 3.960 -0.018 0.000 0.201 107 G HA3 -0.216 3.734 3.960 -0.018 0.000 0.201 107 G C 0.271 175.172 174.900 0.003 0.000 0.997 107 G CA -0.143 44.943 45.100 -0.024 0.000 0.652 107 G HN 0.007 nan 8.290 nan 0.000 0.500 108 V N 2.237 122.171 119.914 0.033 0.000 2.788 108 V HA 0.371 4.480 4.120 -0.018 0.000 0.307 108 V C 1.162 177.293 176.094 0.061 0.000 1.069 108 V CA 1.607 63.924 62.300 0.029 0.000 1.173 108 V CB 1.368 33.201 31.823 0.018 0.000 0.925 108 V HN 0.625 nan 8.190 nan 0.000 0.492 109 D N 0.212 120.638 120.400 0.044 0.000 2.556 109 D HA 0.137 4.767 4.640 -0.018 0.000 0.237 109 D C 0.031 176.361 176.300 0.049 0.000 1.296 109 D CA -0.088 53.950 54.000 0.064 0.000 0.807 109 D CB 0.605 41.435 40.800 0.050 0.000 1.084 109 D HN 0.493 nan 8.370 nan 0.000 0.510 110 T N 0.566 115.141 114.554 0.034 0.000 2.993 110 T HA 0.488 4.828 4.350 -0.018 0.000 0.312 110 T C -1.700 173.015 174.700 0.025 0.000 1.115 110 T CA -0.622 61.498 62.100 0.033 0.000 1.027 110 T CB 2.088 70.970 68.868 0.024 0.000 1.116 110 T HN 0.080 nan 8.240 nan 0.000 0.464 111 L N 3.761 125.013 121.223 0.047 0.000 2.356 111 L HA 0.792 5.121 4.340 -0.018 0.000 0.277 111 L C -1.247 175.666 176.870 0.072 0.000 0.996 111 L CA -0.581 54.284 54.840 0.042 0.000 0.822 111 L CB 1.604 43.694 42.059 0.053 0.000 1.256 111 L HN 0.501 nan 8.230 nan 0.000 0.413 112 V N 5.800 125.748 119.914 0.057 0.000 2.357 112 V HA 0.546 4.655 4.120 -0.018 0.000 0.284 112 V C -0.334 175.750 176.094 -0.016 0.000 1.018 112 V CA -0.670 61.689 62.300 0.098 0.000 0.841 112 V CB 1.602 33.528 31.823 0.171 0.000 0.991 112 V HN 0.596 nan 8.190 nan 0.000 0.437 113 V N 2.285 122.140 119.914 -0.097 0.000 2.459 113 V HA 0.976 5.086 4.120 -0.018 0.000 0.295 113 V C 0.001 175.863 176.094 -0.387 0.000 1.029 113 V CA -0.244 61.945 62.300 -0.184 0.000 0.874 113 V CB 1.499 33.235 31.823 -0.145 0.000 0.985 113 V HN 0.925 nan 8.190 nan 0.000 0.438 114 T N 1.594 115.886 114.554 -0.436 0.000 2.906 114 T HA 0.874 5.213 4.350 -0.018 0.000 0.295 114 T C -0.737 173.712 174.700 -0.419 0.000 1.075 114 T CA -0.373 61.289 62.100 -0.731 0.000 1.005 114 T CB 2.126 70.470 68.868 -0.873 0.000 1.136 114 T HN 1.490 nan 8.240 nan 0.000 0.498 115 N N -0.241 118.236 118.700 -0.372 0.000 3.116 115 N HA 0.606 5.335 4.740 -0.018 0.000 0.244 115 N C -1.635 173.853 175.510 -0.036 0.000 1.485 115 N CA -0.916 52.050 53.050 -0.141 0.000 0.884 115 N CB 1.106 39.521 38.487 -0.121 0.000 1.415 115 N HN 1.008 nan 8.380 nan 0.000 0.524 116 A N -0.404 122.458 122.820 0.071 0.000 2.312 116 A HA 0.970 5.280 4.320 -0.018 0.000 0.326 116 A C -0.495 177.190 177.584 0.169 0.000 1.172 116 A CA -0.038 52.066 52.037 0.112 0.000 0.821 116 A CB 0.505 19.578 19.000 0.122 0.000 1.166 116 A HN 1.316 nan 8.150 nan 0.000 0.493 117 A N 0.864 123.782 122.820 0.163 0.000 2.610 117 A HA 0.801 5.110 4.320 -0.018 0.000 0.291 117 A C 0.090 177.740 177.584 0.111 0.000 1.086 117 A CA -0.070 52.073 52.037 0.177 0.000 0.677 117 A CB 0.708 19.870 19.000 0.271 0.000 1.278 117 A HN 1.958 nan 8.150 nan 0.000 0.414 118 G N -0.593 108.243 108.800 0.061 0.000 2.537 118 G HA2 0.541 4.490 3.960 -0.018 0.000 0.273 118 G HA3 0.541 4.490 3.960 -0.018 0.000 0.273 118 G C 0.298 175.217 174.900 0.031 0.000 1.189 118 G CA 0.088 45.190 45.100 0.003 0.000 0.881 118 G HN 1.451 nan 8.290 nan 0.000 0.535 119 G N -0.344 108.467 108.800 0.018 0.000 2.347 119 G HA2 0.457 4.406 3.960 -0.018 0.000 0.314 119 G HA3 0.457 4.406 3.960 -0.018 0.000 0.314 119 G C 0.631 175.472 174.900 -0.098 0.000 1.126 119 G CA -0.528 44.589 45.100 0.027 0.000 0.929 119 G HN 0.455 nan 8.290 nan 0.000 0.441 120 L N 2.209 123.316 121.223 -0.194 0.000 2.286 120 L HA 0.156 4.485 4.340 -0.018 0.000 0.203 120 L C 1.495 178.190 176.870 -0.291 0.000 1.068 120 L CA -0.131 54.585 54.840 -0.207 0.000 0.811 120 L CB -0.058 41.889 42.059 -0.185 0.000 0.989 120 L HN 0.459 nan 8.230 nan 0.000 0.467 121 N N 2.144 120.516 118.700 -0.547 0.000 2.447 121 N HA -0.026 4.703 4.740 -0.018 0.000 0.263 121 N C -1.723 173.572 175.510 -0.358 0.000 1.226 121 N CA -0.827 51.861 53.050 -0.604 0.000 0.906 121 N CB 1.455 39.169 38.487 -1.288 0.000 1.060 121 N HN 0.009 nan 8.380 nan 0.000 0.468 122 P HA -0.088 nan 4.420 nan 0.000 0.226 122 P C 0.431 177.734 177.300 0.005 0.000 1.153 122 P CA 1.171 64.228 63.100 -0.071 0.000 0.777 122 P CB 0.374 32.041 31.700 -0.056 0.000 0.794 123 K N -1.495 118.930 120.400 0.041 0.000 2.296 123 K HA 0.030 4.339 4.320 -0.018 0.000 0.200 123 K C 0.876 177.643 176.600 0.279 0.000 1.048 123 K CA 0.282 56.655 56.287 0.143 0.000 0.966 123 K CB -0.277 32.321 32.500 0.163 0.000 0.754 123 K HN 0.074 nan 8.250 nan 0.000 0.466 124 F N 1.967 121.905 119.950 -0.019 0.000 2.535 124 F HA 0.083 4.599 4.527 -0.018 0.000 0.332 124 F C 0.915 176.705 175.800 -0.016 0.000 1.208 124 F CA -0.165 57.824 58.000 -0.020 0.000 1.330 124 F CB 0.282 39.270 39.000 -0.020 0.000 1.167 124 F HN -0.107 nan 8.300 nan 0.000 0.597 125 E N -0.488 119.798 120.200 0.143 0.000 2.392 125 E HA 0.285 4.625 4.350 -0.018 0.000 0.279 125 E C -1.351 175.275 176.600 0.042 0.000 0.964 125 E CA -0.771 55.672 56.400 0.072 0.000 0.777 125 E CB 2.545 32.270 29.700 0.041 0.000 1.249 125 E HN 0.156 nan 8.360 nan 0.000 0.449 126 V N 1.826 121.762 119.914 0.035 0.000 2.644 126 V HA 0.232 4.341 4.120 -0.018 0.000 0.305 126 V C 1.559 177.667 176.094 0.023 0.000 1.053 126 V CA 2.026 64.342 62.300 0.027 0.000 1.186 126 V CB 0.145 31.978 31.823 0.017 0.000 0.895 126 V HN 1.021 nan 8.190 nan 0.000 0.490 127 G N 3.673 112.489 108.800 0.027 0.000 2.279 127 G HA2 -0.210 3.740 3.960 -0.018 0.000 0.223 127 G HA3 -0.210 3.740 3.960 -0.018 0.000 0.223 127 G C -0.023 174.886 174.900 0.015 0.000 1.015 127 G CA 0.094 45.213 45.100 0.032 0.000 0.621 127 G HN 0.732 nan 8.290 nan 0.000 0.506 128 D N 0.642 121.023 120.400 -0.033 0.000 2.406 128 D HA 0.414 5.043 4.640 -0.018 0.000 0.234 128 D C 0.589 176.798 176.300 -0.151 0.000 1.196 128 D CA 0.631 54.550 54.000 -0.136 0.000 0.881 128 D CB 0.476 41.124 40.800 -0.253 0.000 1.205 128 D HN 0.125 nan 8.370 nan 0.000 0.453 129 I N 2.263 122.658 120.570 -0.291 0.000 2.495 129 I HA 0.151 4.310 4.170 -0.018 0.000 0.277 129 I C -0.389 175.540 176.117 -0.314 0.000 1.045 129 I CA -0.295 60.866 61.300 -0.232 0.000 1.135 129 I CB 0.673 38.466 38.000 -0.345 0.000 1.241 129 I HN 0.400 nan 8.210 nan 0.000 0.469 130 M N 5.889 125.366 119.600 -0.204 0.000 2.185 130 M HA 0.303 4.772 4.480 -0.018 0.000 0.357 130 M C -1.058 175.226 176.300 -0.027 0.000 1.260 130 M CA -0.503 54.679 55.300 -0.196 0.000 1.124 130 M CB 1.213 33.767 32.600 -0.076 0.000 1.600 130 M HN 0.369 nan 8.290 nan 0.000 0.467 131 L N 5.847 127.042 121.223 -0.046 0.000 2.395 131 L HA 0.411 4.740 4.340 -0.018 0.000 0.269 131 L C -0.689 176.154 176.870 -0.044 0.000 1.133 131 L CA 0.167 55.017 54.840 0.016 0.000 0.812 131 L CB 1.075 43.176 42.059 0.071 0.000 1.125 131 L HN 0.627 nan 8.230 nan 0.000 0.452 132 I N 4.723 125.192 120.570 -0.168 0.000 2.297 132 I HA 0.245 4.405 4.170 -0.018 0.000 0.291 132 I C 1.034 176.897 176.117 -0.424 0.000 1.033 132 I CA -0.105 60.978 61.300 -0.361 0.000 1.253 132 I CB 0.897 38.499 38.000 -0.663 0.000 1.396 132 I HN 0.682 nan 8.210 nan 0.000 0.476 133 R N 3.205 123.566 120.500 -0.233 0.000 2.156 133 R HA 0.115 4.445 4.340 -0.018 0.000 0.207 133 R C -0.044 176.209 176.300 -0.078 0.000 1.040 133 R CA 0.784 56.831 56.100 -0.087 0.000 1.013 133 R CB 0.440 30.742 30.300 0.004 0.000 0.931 133 R HN 0.678 nan 8.270 nan 0.000 0.465 134 D N -1.336 118.959 120.400 -0.175 0.000 2.710 134 D HA 0.116 4.745 4.640 -0.018 0.000 0.276 134 D C -1.657 174.658 176.300 0.025 0.000 1.267 134 D CA -0.536 53.449 54.000 -0.026 0.000 0.772 134 D CB 1.110 41.931 40.800 0.035 0.000 1.299 134 D HN 0.309 nan 8.370 nan 0.000 0.421 135 H N -0.730 118.461 119.070 0.203 0.000 2.907 135 H HA 0.728 5.274 4.556 -0.017 0.000 0.361 135 H C -0.795 174.598 175.328 0.108 0.000 1.194 135 H CA -1.059 55.098 56.048 0.182 0.000 1.152 135 H CB 1.661 31.600 29.762 0.294 0.000 1.867 135 H HN 0.236 nan 8.280 nan 0.000 0.561 136 I N 2.194 122.934 120.570 0.283 0.000 2.411 136 I HA 0.054 4.214 4.170 -0.018 0.000 0.284 136 I C -0.299 175.766 176.117 -0.086 0.000 1.012 136 I CA -0.648 60.709 61.300 0.094 0.000 1.119 136 I CB 1.481 39.497 38.000 0.027 0.000 1.261 136 I HN 0.520 nan 8.210 nan 0.000 0.448 137 N N 7.340 125.897 118.700 -0.238 0.000 3.083 137 N HA 0.249 4.978 4.740 -0.018 0.000 0.260 137 N C 0.893 176.032 175.510 -0.619 0.000 1.163 137 N CA -0.047 52.779 53.050 -0.374 0.000 1.060 137 N CB 0.412 38.721 38.487 -0.296 0.000 1.345 137 N HN 0.628 nan 8.380 nan 0.000 0.515 138 L N 1.745 122.690 121.223 -0.463 0.000 2.013 138 L HA -0.117 4.212 4.340 -0.018 0.000 0.212 138 L C -0.577 176.173 176.870 -0.201 0.000 1.073 138 L CA 1.451 56.071 54.840 -0.368 0.000 0.753 138 L CB -1.360 40.615 42.059 -0.141 0.000 0.890 138 L HN 0.356 nan 8.230 nan 0.000 0.432 139 P HA -0.133 nan 4.420 nan 0.000 0.216 139 P C 1.584 178.865 177.300 -0.032 0.000 1.150 139 P CA 1.659 64.728 63.100 -0.052 0.000 0.837 139 P CB -0.188 31.487 31.700 -0.041 0.000 0.786 140 G N -1.047 107.697 108.800 -0.093 0.000 2.422 140 G HA2 -0.263 3.687 3.960 -0.018 0.000 0.218 140 G HA3 -0.263 3.687 3.960 -0.018 0.000 0.218 140 G C 1.175 176.158 174.900 0.139 0.000 1.146 140 G CA 0.404 45.497 45.100 -0.012 0.000 0.769 140 G HN 0.105 nan 8.290 nan 0.000 0.547 141 F N 2.051 122.022 119.950 0.036 0.000 2.126 141 F HA -0.054 4.461 4.527 -0.019 0.000 0.299 141 F C 2.900 178.719 175.800 0.031 0.000 1.096 141 F CA 1.073 59.095 58.000 0.036 0.000 1.255 141 F CB -0.814 38.205 39.000 0.033 0.000 0.997 141 F HN 0.099 nan 8.300 nan 0.000 0.479 142 S N -1.293 114.541 115.700 0.224 0.000 2.562 142 S HA 0.300 4.759 4.470 -0.018 0.000 0.221 142 S C 1.930 176.586 174.600 0.093 0.000 0.975 142 S CA 0.769 59.048 58.200 0.131 0.000 0.918 142 S CB 0.080 63.339 63.200 0.099 0.000 0.772 142 S HN 0.608 nan 8.310 nan 0.000 0.531 143 G N 0.569 109.425 108.800 0.093 0.000 2.797 143 G HA2 -0.137 3.812 3.960 -0.018 0.000 0.195 143 G HA3 -0.137 3.812 3.960 -0.018 0.000 0.195 143 G C -0.111 174.823 174.900 0.058 0.000 1.026 143 G CA -0.683 44.460 45.100 0.071 0.000 0.759 143 G HN 0.307 nan 8.290 nan 0.000 0.475 144 Q N 1.753 121.580 119.800 0.046 0.000 2.513 144 Q HA 0.248 4.577 4.340 -0.018 0.000 0.227 144 Q C -0.574 175.436 176.000 0.018 0.000 1.257 144 Q CA 0.188 56.009 55.803 0.029 0.000 0.915 144 Q CB 0.254 29.001 28.738 0.015 0.000 1.507 144 Q HN 0.502 nan 8.270 nan 0.000 0.543 145 N N 2.875 121.592 118.700 0.029 0.000 2.352 145 N HA 0.230 4.959 4.740 -0.018 0.000 0.291 145 N C -2.064 173.458 175.510 0.021 0.000 1.040 145 N CA -1.871 51.188 53.050 0.016 0.000 0.864 145 N CB 2.068 40.573 38.487 0.029 0.000 1.440 145 N HN 0.011 nan 8.380 nan 0.000 0.483 146 P HA -0.100 nan 4.420 nan 0.000 0.218 146 P C 1.213 178.522 177.300 0.015 0.000 1.146 146 P CA 0.958 64.075 63.100 0.028 0.000 0.813 146 P CB 0.531 32.225 31.700 -0.010 0.000 0.778 147 L N -1.369 119.822 121.223 -0.053 0.000 2.554 147 L HA 0.081 4.410 4.340 -0.018 0.000 0.226 147 L C 1.774 178.604 176.870 -0.068 0.000 1.137 147 L CA -0.208 54.557 54.840 -0.125 0.000 0.863 147 L CB -0.588 41.332 42.059 -0.231 0.000 0.985 147 L HN -0.076 nan 8.230 nan 0.000 0.451 148 R N 1.142 121.638 120.500 -0.006 0.000 2.638 148 R HA 0.285 4.614 4.340 -0.018 0.000 0.268 148 R C 0.396 176.692 176.300 -0.006 0.000 1.006 148 R CA 1.042 57.147 56.100 0.008 0.000 1.088 148 R CB 0.185 30.512 30.300 0.046 0.000 0.950 148 R HN 0.248 nan 8.270 nan 0.000 0.419 149 G N 3.832 112.619 108.800 -0.023 0.000 2.498 149 G HA2 -0.162 3.788 3.960 -0.018 0.000 0.651 149 G HA3 -0.162 3.788 3.960 -0.018 0.000 0.651 149 G C -2.610 172.261 174.900 -0.048 0.000 1.284 149 G CA -0.676 44.401 45.100 -0.039 0.000 0.950 149 G HN 0.618 nan 8.290 nan 0.000 0.511 150 P HA 0.225 nan 4.420 nan 0.000 0.265 150 P C -0.192 177.093 177.300 -0.025 0.000 1.193 150 P CA -0.030 63.047 63.100 -0.038 0.000 0.765 150 P CB 0.561 32.244 31.700 -0.029 0.000 0.823 151 N N 1.931 120.608 118.700 -0.039 0.000 2.514 151 N HA 0.037 4.766 4.740 -0.018 0.000 0.277 151 N C -0.500 175.038 175.510 0.046 0.000 1.126 151 N CA -0.154 52.890 53.050 -0.009 0.000 0.978 151 N CB 0.317 38.771 38.487 -0.056 0.000 1.106 151 N HN 0.220 nan 8.380 nan 0.000 0.461 152 D N 2.512 122.994 120.400 0.135 0.000 2.456 152 D HA 0.069 4.698 4.640 -0.018 0.000 0.219 152 D C 0.580 176.925 176.300 0.075 0.000 1.126 152 D CA -0.229 53.841 54.000 0.118 0.000 0.890 152 D CB 0.746 41.703 40.800 0.262 0.000 1.025 152 D HN 0.610 nan 8.370 nan 0.000 0.511 153 E N 2.851 123.044 120.200 -0.012 0.000 2.233 153 E HA -0.210 4.130 4.350 -0.018 0.000 0.199 153 E C 1.657 178.191 176.600 -0.109 0.000 1.004 153 E CA 1.210 57.584 56.400 -0.044 0.000 0.819 153 E CB 0.142 29.806 29.700 -0.061 0.000 0.738 153 E HN 0.408 nan 8.360 nan 0.000 0.478 154 R N -1.447 118.919 120.500 -0.224 0.000 2.120 154 R HA -0.127 4.203 4.340 -0.018 0.000 0.234 154 R C 1.646 177.773 176.300 -0.287 0.000 1.123 154 R CA 1.357 57.237 56.100 -0.367 0.000 0.975 154 R CB -0.178 29.644 30.300 -0.796 0.000 0.866 154 R HN 0.232 nan 8.270 nan 0.000 0.446 155 F N -1.253 118.646 119.950 -0.085 0.000 2.220 155 F HA 0.255 4.771 4.527 -0.019 0.000 0.290 155 F C 1.436 176.996 175.800 -0.401 0.000 1.080 155 F CA 1.003 58.904 58.000 -0.163 0.000 1.318 155 F CB 0.032 38.988 39.000 -0.074 0.000 1.063 155 F HN 0.062 nan 8.300 nan 0.000 0.498 156 G N -1.393 107.251 108.800 -0.260 0.000 2.427 156 G HA2 0.257 4.206 3.960 -0.018 0.000 0.306 156 G HA3 0.257 4.206 3.960 -0.018 0.000 0.306 156 G C -1.841 172.951 174.900 -0.180 0.000 1.280 156 G CA -0.833 43.906 45.100 -0.602 0.000 0.837 156 G HN -0.191 nan 8.290 nan 0.000 0.482 157 D N -0.617 119.736 120.400 -0.079 0.000 2.387 157 D HA 0.371 5.001 4.640 -0.018 0.000 0.251 157 D C 1.419 177.812 176.300 0.155 0.000 1.141 157 D CA -0.524 53.524 54.000 0.080 0.000 0.987 157 D CB 1.947 42.786 40.800 0.065 0.000 1.116 157 D HN 0.429 nan 8.370 nan 0.000 0.491 158 R N 0.195 120.665 120.500 -0.051 0.000 2.075 158 R HA -0.068 4.261 4.340 -0.018 0.000 0.232 158 R C 0.114 176.117 176.300 -0.496 0.000 1.126 158 R CA 1.405 57.286 56.100 -0.364 0.000 0.963 158 R CB -0.152 29.746 30.300 -0.670 0.000 0.858 158 R HN 0.335 nan 8.270 nan 0.000 0.435 159 F N 2.711 122.706 119.950 0.075 0.000 2.449 159 F HA 0.429 4.946 4.527 -0.017 0.000 0.344 159 F C -1.949 173.897 175.800 0.077 0.000 1.180 159 F CA -2.671 55.366 58.000 0.062 0.000 1.209 159 F CB 0.839 39.867 39.000 0.046 0.000 1.440 159 F HN 0.027 nan 8.300 nan 0.000 0.526 160 P HA 0.440 nan 4.420 nan 0.000 0.278 160 P C -0.506 176.881 177.300 0.145 0.000 1.238 160 P CA -0.283 62.926 63.100 0.182 0.000 0.794 160 P CB 1.662 33.498 31.700 0.226 0.000 0.955 161 A N 2.735 125.619 122.820 0.106 0.000 2.286 161 A HA 0.537 4.846 4.320 -0.018 0.000 0.286 161 A C 0.787 178.407 177.584 0.061 0.000 1.097 161 A CA -0.384 51.702 52.037 0.082 0.000 0.821 161 A CB 0.323 19.359 19.000 0.061 0.000 1.076 161 A HN 0.537 nan 8.150 nan 0.000 0.490 162 M N 1.088 120.720 119.600 0.054 0.000 2.268 162 M HA 0.030 4.499 4.480 -0.018 0.000 0.355 162 M C 1.661 177.952 176.300 -0.014 0.000 0.938 162 M CA 0.786 56.098 55.300 0.019 0.000 1.025 162 M CB -0.650 31.990 32.600 0.066 0.000 1.773 162 M HN 0.896 nan 8.290 nan 0.000 0.613 163 S N 1.127 116.837 115.700 0.017 0.000 2.442 163 S HA -0.107 4.352 4.470 -0.018 0.000 0.236 163 S C 0.920 175.531 174.600 0.017 0.000 1.007 163 S CA 1.453 59.665 58.200 0.020 0.000 0.965 163 S CB -0.540 62.680 63.200 0.033 0.000 0.773 163 S HN 0.545 nan 8.310 nan 0.000 0.504 164 D N 0.473 120.876 120.400 0.005 0.000 2.643 164 D HA 0.502 5.131 4.640 -0.018 0.000 0.244 164 D C 1.243 177.524 176.300 -0.032 0.000 1.257 164 D CA 0.226 54.232 54.000 0.009 0.000 0.831 164 D CB 0.175 40.984 40.800 0.015 0.000 1.043 164 D HN 0.327 nan 8.370 nan 0.000 0.488 165 A N 0.151 122.911 122.820 -0.100 0.000 1.883 165 A HA -0.142 4.167 4.320 -0.018 0.000 0.217 165 A C 0.371 177.715 177.584 -0.400 0.000 1.186 165 A CA 0.834 52.692 52.037 -0.297 0.000 0.624 165 A CB -0.794 17.906 19.000 -0.502 0.000 0.822 165 A HN 0.341 nan 8.150 nan 0.000 0.444 166 Y N 0.579 120.886 120.300 0.011 0.000 2.404 166 Y HA 0.373 4.912 4.550 -0.018 0.000 0.344 166 Y C 0.026 175.973 175.900 0.080 0.000 0.970 166 Y CA -1.329 56.802 58.100 0.052 0.000 1.180 166 Y CB 0.139 38.625 38.460 0.042 0.000 1.138 166 Y HN 0.286 nan 8.280 nan 0.000 0.510 167 D N 2.844 123.357 120.400 0.187 0.000 2.793 167 D HA -0.119 4.510 4.640 -0.018 0.000 0.230 167 D C 1.446 177.840 176.300 0.157 0.000 1.139 167 D CA 0.638 54.726 54.000 0.146 0.000 0.838 167 D CB 0.676 41.557 40.800 0.134 0.000 1.149 167 D HN 0.596 nan 8.370 nan 0.000 0.526 168 R N 2.206 122.772 120.500 0.109 0.000 2.070 168 R HA -0.164 4.165 4.340 -0.018 0.000 0.233 168 R C 1.705 178.050 176.300 0.075 0.000 1.137 168 R CA 1.892 58.048 56.100 0.094 0.000 0.945 168 R CB -0.254 30.087 30.300 0.068 0.000 0.845 168 R HN 0.541 nan 8.270 nan 0.000 0.430 169 T N 1.507 116.092 114.554 0.052 0.000 2.597 169 T HA -0.246 4.094 4.350 -0.018 0.000 0.267 169 T C 1.871 176.575 174.700 0.006 0.000 1.053 169 T CA 1.865 63.980 62.100 0.025 0.000 1.165 169 T CB -0.173 68.703 68.868 0.013 0.000 0.863 169 T HN 0.188 nan 8.240 nan 0.000 0.427 170 M N 0.790 120.389 119.600 -0.002 0.000 2.082 170 M HA -0.093 4.376 4.480 -0.018 0.000 0.258 170 M C 2.398 178.653 176.300 -0.075 0.000 1.069 170 M CA 1.616 56.852 55.300 -0.107 0.000 1.102 170 M CB -1.055 31.485 32.600 -0.100 0.000 1.336 170 M HN 0.237 nan 8.290 nan 0.000 0.404 171 R N -0.117 120.449 120.500 0.109 0.000 2.091 171 R HA -0.195 4.134 4.340 -0.018 0.000 0.238 171 R C 2.289 178.645 176.300 0.093 0.000 1.136 171 R CA 1.667 57.872 56.100 0.175 0.000 0.959 171 R CB -0.281 30.128 30.300 0.182 0.000 0.856 171 R HN 0.575 nan 8.270 nan 0.000 0.437 172 Q N -0.218 119.616 119.800 0.057 0.000 2.046 172 Q HA -0.111 4.219 4.340 -0.018 0.000 0.200 172 Q C 2.125 178.143 176.000 0.030 0.000 0.975 172 Q CA 1.248 57.078 55.803 0.044 0.000 0.836 172 Q CB -0.068 28.691 28.738 0.035 0.000 0.896 172 Q HN 0.289 nan 8.270 nan 0.000 0.428 173 R N 0.328 120.825 120.500 -0.006 0.000 2.152 173 R HA -0.064 4.265 4.340 -0.018 0.000 0.232 173 R C 2.168 178.465 176.300 -0.006 0.000 1.117 173 R CA 1.000 57.087 56.100 -0.021 0.000 0.981 173 R CB -0.273 29.987 30.300 -0.066 0.000 0.870 173 R HN 0.199 nan 8.270 nan 0.000 0.451 174 A N 1.092 123.899 122.820 -0.022 0.000 1.968 174 A HA -0.066 4.244 4.320 -0.018 0.000 0.217 174 A C 2.114 179.869 177.584 0.285 0.000 1.169 174 A CA 0.845 52.943 52.037 0.101 0.000 0.638 174 A CB -0.300 18.738 19.000 0.062 0.000 0.812 174 A HN 0.147 nan 8.150 nan 0.000 0.446 175 L N -0.181 121.143 121.223 0.167 0.000 2.046 175 L HA -0.185 4.145 4.340 -0.018 0.000 0.208 175 L C 2.875 179.849 176.870 0.174 0.000 1.077 175 L CA 1.471 56.397 54.840 0.143 0.000 0.747 175 L CB -0.469 41.638 42.059 0.080 0.000 0.896 175 L HN 0.334 nan 8.230 nan 0.000 0.432 176 S N -0.642 115.134 115.700 0.127 0.000 2.363 176 S HA -0.228 4.231 4.470 -0.018 0.000 0.218 176 S C 1.987 176.665 174.600 0.130 0.000 1.035 176 S CA 2.001 60.262 58.200 0.101 0.000 1.043 176 S CB -0.735 62.502 63.200 0.061 0.000 0.986 176 S HN 0.420 nan 8.310 nan 0.000 0.423 177 T N 1.447 116.095 114.554 0.158 0.000 2.680 177 T HA -0.220 4.119 4.350 -0.018 0.000 0.268 177 T C 1.289 176.104 174.700 0.191 0.000 1.033 177 T CA 1.519 63.729 62.100 0.183 0.000 1.152 177 T CB -0.468 68.560 68.868 0.267 0.000 0.859 177 T HN 0.551 nan 8.240 nan 0.000 0.452 178 W N 2.188 123.508 121.300 0.033 0.000 2.358 178 W HA -0.113 4.537 4.660 -0.018 0.000 0.303 178 W C 2.347 178.813 176.519 -0.088 0.000 1.208 178 W CA 1.510 58.777 57.345 -0.130 0.000 1.274 178 W CB -0.304 29.012 29.460 -0.241 0.000 1.138 178 W HN 0.247 nan 8.180 nan 0.000 0.515 179 K N 0.763 121.214 120.400 0.085 0.000 2.057 179 K HA -0.217 4.092 4.320 -0.018 0.000 0.207 179 K C 1.077 177.632 176.600 -0.074 0.000 1.049 179 K CA 1.448 57.734 56.287 -0.002 0.000 0.931 179 K CB -0.395 32.135 32.500 0.050 0.000 0.714 179 K HN 0.029 nan 8.250 nan 0.000 0.440 180 Q N 0.150 119.927 119.800 -0.039 0.000 3.141 180 Q HA 0.090 4.419 4.340 -0.018 0.000 0.304 180 Q C 0.264 176.201 176.000 -0.105 0.000 1.305 180 Q CA 0.351 56.123 55.803 -0.051 0.000 0.929 180 Q CB 0.248 28.979 28.738 -0.012 0.000 1.701 180 Q HN 0.336 nan 8.270 nan 0.000 0.483 181 M N -2.115 117.368 119.600 -0.195 0.000 1.830 181 M HA 0.112 4.581 4.480 -0.018 0.000 0.399 181 M C 0.473 176.578 176.300 -0.325 0.000 0.822 181 M CA 0.244 55.367 55.300 -0.294 0.000 1.183 181 M CB 1.101 33.404 32.600 -0.495 0.000 2.400 181 M HN 0.475 nan 8.290 nan 0.000 0.857 182 G N 2.934 111.567 108.800 -0.277 0.000 2.393 182 G HA2 -0.208 3.741 3.960 -0.018 0.000 0.299 182 G HA3 -0.208 3.741 3.960 -0.018 0.000 0.299 182 G C -0.368 174.370 174.900 -0.270 0.000 0.990 182 G CA 0.472 45.441 45.100 -0.218 0.000 1.118 182 G HN 0.476 nan 8.290 nan 0.000 0.513 183 E N -0.669 119.270 120.200 -0.435 0.000 2.343 183 E HA 0.260 4.600 4.350 -0.018 0.000 0.269 183 E C 1.414 177.940 176.600 -0.123 0.000 1.047 183 E CA -0.452 55.712 56.400 -0.394 0.000 0.874 183 E CB 0.788 29.990 29.700 -0.830 0.000 1.033 183 E HN 0.495 nan 8.360 nan 0.000 0.409 184 Q N 1.220 120.987 119.800 -0.055 0.000 1.993 184 Q HA -0.083 4.247 4.340 -0.018 0.000 0.202 184 Q C 0.230 176.270 176.000 0.067 0.000 0.984 184 Q CA 1.258 57.063 55.803 0.003 0.000 0.837 184 Q CB 0.048 28.786 28.738 0.000 0.000 0.902 184 Q HN 0.168 nan 8.270 nan 0.000 0.423 185 R N 2.156 122.726 120.500 0.116 0.000 2.401 185 R HA 0.122 4.452 4.340 -0.018 0.000 0.299 185 R C -0.309 176.157 176.300 0.276 0.000 1.064 185 R CA -0.004 56.180 56.100 0.141 0.000 1.000 185 R CB 0.198 30.569 30.300 0.117 0.000 0.973 185 R HN 0.208 nan 8.270 nan 0.000 0.438 186 E N 1.200 121.481 120.200 0.135 0.000 2.390 186 E HA 0.053 4.393 4.350 -0.018 0.000 0.261 186 E C -0.268 176.196 176.600 -0.226 0.000 1.076 186 E CA -0.519 55.946 56.400 0.108 0.000 0.905 186 E CB 0.440 30.157 29.700 0.028 0.000 0.984 186 E HN 0.243 nan 8.360 nan 0.000 0.427 187 L N 3.147 123.996 121.223 -0.622 0.000 2.490 187 L HA -0.012 4.318 4.340 -0.018 0.000 0.274 187 L C -0.144 176.410 176.870 -0.526 0.000 1.201 187 L CA 0.626 54.832 54.840 -1.057 0.000 0.869 187 L CB 0.309 41.754 42.059 -1.023 0.000 1.123 187 L HN 0.374 nan 8.230 nan 0.000 0.484 188 Q N 3.991 123.469 119.800 -0.536 0.000 2.193 188 Q HA 0.455 4.784 4.340 -0.018 0.000 0.246 188 Q C -0.875 174.984 176.000 -0.235 0.000 0.959 188 Q CA -0.389 55.171 55.803 -0.405 0.000 0.904 188 Q CB 1.793 30.091 28.738 -0.733 0.000 1.238 188 Q HN 0.683 nan 8.270 nan 0.000 0.469 189 E N -0.980 119.173 120.200 -0.079 0.000 2.352 189 E HA 0.645 4.985 4.350 -0.018 0.000 0.280 189 E C -1.168 175.506 176.600 0.122 0.000 0.930 189 E CA -0.455 55.953 56.400 0.013 0.000 0.765 189 E CB 1.698 31.405 29.700 0.012 0.000 1.219 189 E HN 0.736 nan 8.360 nan 0.000 0.434 190 G N 1.054 109.917 108.800 0.105 0.000 2.335 190 G HA2 0.226 4.175 3.960 -0.018 0.000 0.291 190 G HA3 0.226 4.175 3.960 -0.018 0.000 0.291 190 G C -1.249 173.689 174.900 0.062 0.000 1.261 190 G CA -0.562 44.609 45.100 0.118 0.000 0.871 190 G HN 0.392 nan 8.290 nan 0.000 0.491 191 T N 0.448 115.038 114.554 0.060 0.000 2.837 191 T HA 0.500 4.839 4.350 -0.018 0.000 0.285 191 T C -1.197 173.564 174.700 0.101 0.000 0.984 191 T CA 0.091 62.225 62.100 0.057 0.000 1.049 191 T CB 1.297 70.190 68.868 0.041 0.000 0.947 191 T HN 0.510 nan 8.240 nan 0.000 0.472 192 Y N 3.620 123.918 120.300 -0.002 0.000 2.353 192 Y HA 0.577 5.115 4.550 -0.019 0.000 0.340 192 Y C -0.453 175.473 175.900 0.044 0.000 0.972 192 Y CA -0.842 57.268 58.100 0.016 0.000 1.157 192 Y CB 0.799 39.255 38.460 -0.007 0.000 1.157 192 Y HN 0.447 nan 8.280 nan 0.000 0.495 193 V N 8.934 128.571 119.914 -0.462 0.000 2.427 193 V HA 0.418 4.527 4.120 -0.018 0.000 0.286 193 V C -0.536 175.211 176.094 -0.578 0.000 1.034 193 V CA -0.730 61.361 62.300 -0.349 0.000 0.893 193 V CB 1.294 32.990 31.823 -0.212 0.000 0.982 193 V HN 0.952 nan 8.190 nan 0.000 0.452 194 M N 8.000 127.427 119.600 -0.288 0.000 2.336 194 M HA 0.720 5.189 4.480 -0.018 0.000 0.342 194 M C -1.162 175.075 176.300 -0.106 0.000 1.128 194 M CA -0.498 54.703 55.300 -0.165 0.000 1.016 194 M CB 1.598 34.207 32.600 0.015 0.000 1.665 194 M HN 0.655 nan 8.290 nan 0.000 0.445 195 V N 1.777 121.659 119.914 -0.052 0.000 3.040 195 V HA 0.831 4.940 4.120 -0.018 0.000 0.312 195 V C 0.213 176.328 176.094 0.034 0.000 1.115 195 V CA -0.239 62.049 62.300 -0.019 0.000 0.998 195 V CB 1.068 32.879 31.823 -0.019 0.000 1.042 195 V HN 0.978 nan 8.190 nan 0.000 0.433 196 A N 1.079 123.923 122.820 0.040 0.000 2.021 196 A HA 0.612 4.921 4.320 -0.018 0.000 0.216 196 A C 1.733 179.392 177.584 0.125 0.000 1.163 196 A CA 1.385 53.476 52.037 0.089 0.000 0.676 196 A CB -1.003 18.035 19.000 0.062 0.000 0.818 196 A HN 2.859 nan 8.150 nan 0.000 0.453 197 G N -0.316 108.503 108.800 0.031 0.000 2.598 197 G HA2 -0.224 3.726 3.960 -0.018 0.000 0.244 197 G HA3 -0.224 3.726 3.960 -0.018 0.000 0.244 197 G C -1.097 173.761 174.900 -0.070 0.000 1.302 197 G CA 0.087 45.142 45.100 -0.075 0.000 0.903 197 G HN 0.408 nan 8.290 nan 0.000 0.575 198 P HA 0.169 nan 4.420 nan 0.000 0.245 198 P C 0.981 177.968 177.300 -0.520 0.000 1.206 198 P CA 1.204 64.002 63.100 -0.503 0.000 0.781 198 P CB -0.024 31.334 31.700 -0.569 0.000 0.994 199 S N -0.239 115.265 115.700 -0.327 0.000 2.617 199 S HA 0.345 4.805 4.470 -0.018 0.000 0.269 199 S C -0.086 174.365 174.600 -0.248 0.000 1.292 199 S CA -0.560 57.458 58.200 -0.302 0.000 1.010 199 S CB 0.140 63.256 63.200 -0.140 0.000 0.944 199 S HN -0.164 nan 8.310 nan 0.000 0.536 200 F N 1.048 120.952 119.950 -0.078 0.000 2.370 200 F HA 0.424 4.942 4.527 -0.016 0.000 0.324 200 F C 0.974 176.743 175.800 -0.051 0.000 1.116 200 F CA -1.040 56.922 58.000 -0.064 0.000 1.123 200 F CB 0.219 39.187 39.000 -0.054 0.000 1.238 200 F HN 0.572 nan 8.300 nan 0.000 0.536 201 E N 0.123 120.440 120.200 0.195 0.000 2.413 201 E HA 0.172 4.512 4.350 -0.018 0.000 0.263 201 E C 0.313 176.936 176.600 0.037 0.000 1.015 201 E CA -0.050 56.392 56.400 0.070 0.000 0.916 201 E CB 0.102 29.816 29.700 0.024 0.000 0.947 201 E HN 0.604 nan 8.360 nan 0.000 0.440 202 T N -1.580 112.985 114.554 0.019 0.000 2.770 202 T HA 0.168 4.507 4.350 -0.018 0.000 0.281 202 T C 1.270 175.941 174.700 -0.049 0.000 0.981 202 T CA -0.724 61.379 62.100 0.004 0.000 0.955 202 T CB 0.568 69.458 68.868 0.036 0.000 1.060 202 T HN 0.123 nan 8.240 nan 0.000 0.531 203 V N 1.274 121.119 119.914 -0.116 0.000 2.295 203 V HA -0.087 4.022 4.120 -0.018 0.000 0.246 203 V C 3.186 179.202 176.094 -0.129 0.000 1.049 203 V CA 2.269 64.415 62.300 -0.256 0.000 1.024 203 V CB -1.705 29.673 31.823 -0.743 0.000 0.648 203 V HN 1.062 nan 8.190 nan 0.000 0.447 204 A N -0.479 122.342 122.820 0.001 0.000 1.940 204 A HA -0.290 4.019 4.320 -0.018 0.000 0.219 204 A C 2.164 179.760 177.584 0.020 0.000 1.176 204 A CA 2.158 54.236 52.037 0.067 0.000 0.631 204 A CB -0.527 18.546 19.000 0.123 0.000 0.814 204 A HN 0.638 nan 8.150 nan 0.000 0.446 205 E N -0.988 119.217 120.200 0.008 0.000 2.077 205 E HA -0.182 4.158 4.350 -0.018 0.000 0.193 205 E C 2.072 178.660 176.600 -0.020 0.000 0.989 205 E CA 1.364 57.764 56.400 0.001 0.000 0.800 205 E CB -0.343 29.361 29.700 0.007 0.000 0.746 205 E HN 0.687 nan 8.360 nan 0.000 0.452 206 C N 0.654 119.928 119.300 -0.042 0.000 2.429 206 C HA -0.073 4.377 4.460 -0.018 0.000 0.277 206 C C 2.479 177.436 174.990 -0.056 0.000 1.262 206 C CA 0.269 59.251 59.018 -0.061 0.000 1.733 206 C CB -0.814 26.873 27.740 -0.087 0.000 2.010 206 C HN 0.365 nan 8.230 nan 0.000 0.483 207 R N 0.630 121.102 120.500 -0.047 0.000 2.105 207 R HA -0.088 4.241 4.340 -0.018 0.000 0.239 207 R C 2.092 178.381 176.300 -0.018 0.000 1.135 207 R CA 1.059 57.141 56.100 -0.031 0.000 0.967 207 R CB -1.151 29.143 30.300 -0.009 0.000 0.861 207 R HN 0.458 nan 8.270 nan 0.000 0.442 208 V N 1.662 121.570 119.914 -0.009 0.000 2.261 208 V HA -0.228 3.881 4.120 -0.018 0.000 0.246 208 V C 2.526 178.615 176.094 -0.009 0.000 1.047 208 V CA 1.625 63.925 62.300 -0.000 0.000 1.015 208 V CB -0.512 31.316 31.823 0.009 0.000 0.642 208 V HN 0.217 nan 8.190 nan 0.000 0.446 209 L N -0.550 120.659 121.223 -0.024 0.000 2.127 209 L HA -0.269 4.060 4.340 -0.018 0.000 0.211 209 L C 2.649 179.490 176.870 -0.048 0.000 1.089 209 L CA 1.666 56.483 54.840 -0.039 0.000 0.757 209 L CB -0.667 41.356 42.059 -0.060 0.000 0.899 209 L HN 0.425 nan 8.230 nan 0.000 0.434 210 Q N 0.025 119.793 119.800 -0.053 0.000 2.049 210 Q HA -0.169 4.160 4.340 -0.018 0.000 0.198 210 Q C 2.249 178.224 176.000 -0.041 0.000 0.971 210 Q CA 1.191 56.956 55.803 -0.063 0.000 0.833 210 Q CB -0.016 28.681 28.738 -0.069 0.000 0.896 210 Q HN 0.453 nan 8.270 nan 0.000 0.434 211 K N 0.668 121.054 120.400 -0.024 0.000 2.152 211 K HA -0.121 4.188 4.320 -0.018 0.000 0.206 211 K C 2.041 178.641 176.600 -0.001 0.000 1.048 211 K CA 0.911 57.192 56.287 -0.010 0.000 0.933 211 K CB -0.145 32.354 32.500 -0.001 0.000 0.721 211 K HN 0.196 nan 8.250 nan 0.000 0.447 212 L N -0.376 120.849 121.223 0.003 0.000 2.191 212 L HA -0.120 4.210 4.340 -0.018 0.000 0.212 212 L C 1.396 178.276 176.870 0.017 0.000 1.103 212 L CA 1.227 56.080 54.840 0.023 0.000 0.769 212 L CB -0.372 41.705 42.059 0.030 0.000 0.908 212 L HN 0.569 nan 8.230 nan 0.000 0.438 213 G N -0.965 107.830 108.800 -0.007 0.000 2.154 213 G HA2 -0.138 3.811 3.960 -0.018 0.000 0.186 213 G HA3 -0.138 3.811 3.960 -0.018 0.000 0.186 213 G C 0.212 175.096 174.900 -0.027 0.000 1.000 213 G CA -0.186 44.906 45.100 -0.013 0.000 0.664 213 G HN 0.488 nan 8.290 nan 0.000 0.513 214 A N -0.138 122.655 122.820 -0.044 0.000 2.340 214 A HA 0.654 4.963 4.320 -0.018 0.000 0.268 214 A C 0.966 178.481 177.584 -0.115 0.000 1.100 214 A CA 0.559 52.557 52.037 -0.065 0.000 0.803 214 A CB 0.518 19.467 19.000 -0.084 0.000 1.043 214 A HN 0.132 nan 8.150 nan 0.000 0.488 215 D N 0.079 120.408 120.400 -0.118 0.000 2.379 215 D HA 0.338 4.967 4.640 -0.018 0.000 0.218 215 D C 0.553 176.716 176.300 -0.230 0.000 1.006 215 D CA 1.437 55.288 54.000 -0.248 0.000 0.893 215 D CB 0.545 41.242 40.800 -0.172 0.000 1.019 215 D HN 0.681 nan 8.370 nan 0.000 0.503 216 A N 0.384 123.164 122.820 -0.066 0.000 2.556 216 A HA 0.606 4.916 4.320 -0.018 0.000 0.294 216 A C -1.490 175.997 177.584 -0.161 0.000 1.091 216 A CA -0.584 51.447 52.037 -0.009 0.000 0.704 216 A CB 2.461 21.583 19.000 0.203 0.000 1.300 216 A HN -0.069 nan 8.150 nan 0.000 0.406 217 V N 0.743 120.564 119.914 -0.155 0.000 2.638 217 V HA 0.868 4.978 4.120 -0.018 0.000 0.306 217 V C 0.131 176.128 176.094 -0.162 0.000 1.052 217 V CA 0.711 62.841 62.300 -0.284 0.000 0.885 217 V CB 1.615 33.345 31.823 -0.156 0.000 0.999 217 V HN 1.788 nan 8.190 nan 0.000 0.424 218 G N 4.785 113.413 108.800 -0.287 0.000 2.866 218 G HA2 0.579 4.528 3.960 -0.018 0.000 0.289 218 G HA3 0.579 4.528 3.960 -0.018 0.000 0.289 218 G C -0.691 174.303 174.900 0.156 0.000 1.396 218 G CA -0.737 44.447 45.100 0.141 0.000 0.848 218 G HN 0.691 nan 8.290 nan 0.000 0.515 219 M N 1.482 121.247 119.600 0.275 0.000 2.876 219 M HA 0.343 4.813 4.480 -0.018 0.000 0.367 219 M C 0.199 176.704 176.300 0.342 0.000 1.242 219 M CA -0.455 55.009 55.300 0.273 0.000 0.889 219 M CB 0.467 33.240 32.600 0.288 0.000 1.353 219 M HN 0.581 nan 8.290 nan 0.000 0.511 220 S N -2.545 113.349 115.700 0.324 0.000 2.930 220 S HA 0.620 5.079 4.470 -0.018 0.000 0.306 220 S C 0.506 175.164 174.600 0.098 0.000 1.238 220 S CA 0.209 58.524 58.200 0.191 0.000 1.000 220 S CB 1.602 64.912 63.200 0.183 0.000 1.342 220 S HN 0.269 nan 8.310 nan 0.000 0.575 221 T N 0.270 114.799 114.554 -0.041 0.000 12.724 221 T HA -0.283 4.057 4.350 -0.018 0.000 0.418 221 T C 1.396 176.050 174.700 -0.076 0.000 1.446 221 T CA 1.806 63.835 62.100 -0.119 0.000 2.382 221 T CB -2.217 66.461 68.868 -0.317 0.000 2.829 221 T HN 1.060 nan 8.240 nan 0.000 0.744 222 V N 3.030 122.916 119.914 -0.046 0.000 2.282 222 V HA -0.181 3.929 4.120 -0.018 0.000 0.249 222 V C -0.196 175.825 176.094 -0.122 0.000 1.057 222 V CA 2.858 65.073 62.300 -0.141 0.000 1.032 222 V CB -1.569 30.102 31.823 -0.254 0.000 0.645 222 V HN 0.454 nan 8.190 nan 0.000 0.447 223 P HA -0.128 nan 4.420 nan 0.000 0.215 223 P C 1.572 178.828 177.300 -0.073 0.000 1.157 223 P CA 1.331 64.385 63.100 -0.076 0.000 0.863 223 P CB 0.004 31.664 31.700 -0.066 0.000 0.787 224 E N -0.680 119.473 120.200 -0.078 0.000 2.085 224 E HA -0.138 4.201 4.350 -0.018 0.000 0.194 224 E C 2.012 178.577 176.600 -0.058 0.000 0.994 224 E CA 1.104 57.457 56.400 -0.079 0.000 0.801 224 E CB -1.096 28.556 29.700 -0.081 0.000 0.743 224 E HN -0.020 nan 8.360 nan 0.000 0.453 225 V N 0.999 120.888 119.914 -0.041 0.000 2.255 225 V HA -0.285 3.824 4.120 -0.018 0.000 0.247 225 V C 2.189 178.263 176.094 -0.033 0.000 1.051 225 V CA 1.779 64.056 62.300 -0.039 0.000 1.018 225 V CB -0.451 31.379 31.823 0.012 0.000 0.641 225 V HN 0.284 nan 8.190 nan 0.000 0.445 226 I N -0.246 120.321 120.570 -0.005 0.000 2.151 226 I HA -0.251 3.909 4.170 -0.018 0.000 0.243 226 I C 2.366 178.474 176.117 -0.015 0.000 1.080 226 I CA 1.535 62.839 61.300 0.008 0.000 1.339 226 I CB -0.485 37.515 38.000 -0.000 0.000 1.039 226 I HN 0.162 nan 8.210 nan 0.000 0.409 227 V N 0.947 120.829 119.914 -0.053 0.000 2.407 227 V HA -0.277 3.833 4.120 -0.018 0.000 0.248 227 V C 2.651 178.704 176.094 -0.070 0.000 1.055 227 V CA 1.820 64.072 62.300 -0.081 0.000 1.049 227 V CB -1.056 30.686 31.823 -0.136 0.000 0.662 227 V HN 0.492 nan 8.190 nan 0.000 0.455 228 A N 0.229 123.010 122.820 -0.064 0.000 1.845 228 A HA -0.198 4.111 4.320 -0.018 0.000 0.215 228 A C 2.363 179.920 177.584 -0.045 0.000 1.195 228 A CA 1.585 53.589 52.037 -0.054 0.000 0.616 228 A CB -0.537 18.443 19.000 -0.034 0.000 0.832 228 A HN 0.371 nan 8.150 nan 0.000 0.443 229 R N -0.513 119.966 120.500 -0.035 0.000 2.117 229 R HA -0.174 4.155 4.340 -0.018 0.000 0.243 229 R C 2.068 178.371 176.300 0.005 0.000 1.143 229 R CA 1.663 57.748 56.100 -0.026 0.000 0.968 229 R CB -1.313 28.967 30.300 -0.033 0.000 0.863 229 R HN 0.866 nan 8.270 nan 0.000 0.444 230 H N -0.730 118.294 119.070 -0.076 0.000 2.518 230 H HA -0.067 4.479 4.556 -0.017 0.000 0.289 230 H C 1.257 176.525 175.328 -0.100 0.000 1.051 230 H CA 1.048 57.053 56.048 -0.072 0.000 1.280 230 H CB 0.278 29.991 29.762 -0.082 0.000 1.380 230 H HN 0.139 nan 8.280 nan 0.000 0.566 231 C N -0.462 118.741 119.300 -0.162 0.000 2.590 231 C HA 0.245 4.694 4.460 -0.018 0.000 0.272 231 C C 1.946 176.808 174.990 -0.215 0.000 1.338 231 C CA 0.924 59.762 59.018 -0.301 0.000 1.746 231 C CB -0.198 27.351 27.740 -0.319 0.000 2.020 231 C HN 0.891 nan 8.230 nan 0.000 0.531 232 G N 0.144 108.884 108.800 -0.099 0.000 2.179 232 G HA2 -0.161 3.788 3.960 -0.018 0.000 0.220 232 G HA3 -0.161 3.788 3.960 -0.018 0.000 0.220 232 G C 0.067 174.974 174.900 0.011 0.000 0.990 232 G CA -0.137 44.944 45.100 -0.031 0.000 0.646 232 G HN 0.447 nan 8.290 nan 0.000 0.517 233 L N 0.762 121.992 121.223 0.012 0.000 2.439 233 L HA 0.426 4.756 4.340 -0.018 0.000 0.269 233 L C 1.324 178.206 176.870 0.020 0.000 1.179 233 L CA -0.619 54.244 54.840 0.039 0.000 0.828 233 L CB 0.583 42.672 42.059 0.050 0.000 1.106 233 L HN 0.302 nan 8.230 nan 0.000 0.467 234 R N 1.423 121.943 120.500 0.033 0.000 2.539 234 R HA 0.532 4.861 4.340 -0.018 0.000 0.275 234 R C -1.339 174.988 176.300 0.045 0.000 1.077 234 R CA -0.428 55.694 56.100 0.035 0.000 1.097 234 R CB 1.079 31.405 30.300 0.044 0.000 1.018 234 R HN 0.450 nan 8.270 nan 0.000 0.483 235 V N 5.066 125.010 119.914 0.051 0.000 2.623 235 V HA 0.452 4.562 4.120 -0.018 0.000 0.304 235 V C -1.109 175.116 176.094 0.219 0.000 1.054 235 V CA -0.706 61.634 62.300 0.067 0.000 0.882 235 V CB 1.374 33.141 31.823 -0.093 0.000 1.002 235 V HN 0.698 nan 8.190 nan 0.000 0.424 236 F N 2.876 122.891 119.950 0.108 0.000 2.588 236 F HA 0.983 5.499 4.527 -0.017 0.000 0.314 236 F C 0.126 176.037 175.800 0.186 0.000 1.069 236 F CA -0.233 57.869 58.000 0.169 0.000 0.931 236 F CB 2.390 41.450 39.000 0.099 0.000 1.260 236 F HN 0.741 nan 8.300 nan 0.000 0.465 237 G N 3.017 111.195 108.800 -1.037 0.000 2.579 237 G HA2 0.562 4.511 3.960 -0.018 0.000 0.292 237 G HA3 0.562 4.511 3.960 -0.018 0.000 0.292 237 G C -2.260 172.252 174.900 -0.646 0.000 1.484 237 G CA -0.461 44.194 45.100 -0.741 0.000 0.813 237 G HN 1.001 nan 8.290 nan 0.000 0.515 238 F N -1.190 118.459 119.950 -0.501 0.000 2.715 238 F HA 0.910 5.427 4.527 -0.017 0.000 0.318 238 F C -0.415 175.286 175.800 -0.165 0.000 1.141 238 F CA -1.558 56.268 58.000 -0.290 0.000 0.950 238 F CB 1.545 40.464 39.000 -0.135 0.000 1.374 238 F HN 0.474 nan 8.300 nan 0.000 0.477 239 S N 1.295 117.053 115.700 0.096 0.000 2.521 239 S HA 0.620 5.079 4.470 -0.018 0.000 0.295 239 S C -1.587 173.112 174.600 0.165 0.000 1.098 239 S CA -0.536 57.699 58.200 0.058 0.000 0.999 239 S CB 1.747 65.024 63.200 0.127 0.000 1.034 239 S HN 0.789 nan 8.310 nan 0.000 0.483 240 L N 4.717 126.022 121.223 0.137 0.000 2.270 240 L HA 0.474 4.803 4.340 -0.018 0.000 0.286 240 L C -0.649 176.283 176.870 0.104 0.000 1.059 240 L CA -0.407 54.519 54.840 0.143 0.000 0.839 240 L CB -0.142 42.008 42.059 0.152 0.000 1.221 240 L HN 0.516 nan 8.230 nan 0.000 0.431 241 I N 5.437 126.056 120.570 0.082 0.000 2.725 241 I HA -0.048 4.111 4.170 -0.018 0.000 0.296 241 I C 1.606 177.764 176.117 0.068 0.000 1.155 241 I CA 0.614 61.972 61.300 0.096 0.000 1.450 241 I CB -0.875 37.188 38.000 0.105 0.000 1.478 241 I HN 0.764 nan 8.210 nan 0.000 0.642 242 T N 1.942 116.534 114.554 0.064 0.000 3.088 242 T HA 0.032 4.372 4.350 -0.018 0.000 0.259 242 T C 0.655 175.361 174.700 0.011 0.000 1.122 242 T CA 0.021 62.145 62.100 0.040 0.000 1.095 242 T CB -0.040 68.856 68.868 0.046 0.000 0.930 242 T HN 0.673 nan 8.240 nan 0.000 0.508 243 N N -0.262 118.439 118.700 0.002 0.000 2.935 243 N HA 0.187 4.916 4.740 -0.018 0.000 0.248 243 N C -2.134 173.356 175.510 -0.033 0.000 1.276 243 N CA -0.879 52.149 53.050 -0.037 0.000 0.906 243 N CB 1.478 39.903 38.487 -0.103 0.000 1.564 243 N HN 0.093 nan 8.380 nan 0.000 0.500 244 K N 0.831 121.206 120.400 -0.042 0.000 2.183 244 K HA 0.374 4.683 4.320 -0.018 0.000 0.274 244 K C 0.384 176.929 176.600 -0.091 0.000 1.009 244 K CA -0.894 55.368 56.287 -0.042 0.000 0.888 244 K CB 1.855 34.340 32.500 -0.026 0.000 1.078 244 K HN 0.489 nan 8.250 nan 0.000 0.459 245 V N 1.137 120.990 119.914 -0.101 0.000 2.715 245 V HA 0.172 4.281 4.120 -0.018 0.000 0.299 245 V C 0.361 176.382 176.094 -0.122 0.000 1.054 245 V CA -0.804 61.417 62.300 -0.131 0.000 1.077 245 V CB 0.209 31.960 31.823 -0.120 0.000 0.972 245 V HN 0.483 nan 8.190 nan 0.000 0.484 246 I N 5.481 125.970 120.570 -0.136 0.000 2.587 246 I HA 0.155 4.314 4.170 -0.018 0.000 0.284 246 I C 0.773 176.794 176.117 -0.160 0.000 1.134 246 I CA 0.572 61.791 61.300 -0.135 0.000 1.410 246 I CB 0.346 38.266 38.000 -0.135 0.000 1.392 246 I HN 0.836 nan 8.210 nan 0.000 0.545 247 M N 4.708 124.216 119.600 -0.154 0.000 2.347 247 M HA 0.139 4.608 4.480 -0.018 0.000 0.302 247 M C -0.345 175.834 176.300 -0.202 0.000 1.051 247 M CA -0.066 55.132 55.300 -0.170 0.000 0.988 247 M CB 0.389 32.921 32.600 -0.114 0.000 1.475 247 M HN 0.560 nan 8.290 nan 0.000 0.530 248 D N -1.300 118.965 120.400 -0.224 0.000 2.645 248 D HA 0.142 4.771 4.640 -0.018 0.000 0.228 248 D C -0.412 175.743 176.300 -0.243 0.000 1.148 248 D CA -0.535 53.355 54.000 -0.183 0.000 0.860 248 D CB 0.934 41.700 40.800 -0.057 0.000 1.548 248 D HN 0.042 nan 8.370 nan 0.000 0.460 249 Y N 0.116 120.411 120.300 -0.010 0.000 2.517 249 Y HA 0.069 4.608 4.550 -0.018 0.000 0.281 249 Y C 1.627 177.523 175.900 -0.006 0.000 1.125 249 Y CA 0.301 58.396 58.100 -0.007 0.000 1.283 249 Y CB 0.294 38.751 38.460 -0.006 0.000 1.042 249 Y HN 0.357 nan 8.280 nan 0.000 0.547 250 E N -0.049 120.220 120.200 0.115 0.000 2.494 250 E HA 0.006 4.346 4.350 -0.018 0.000 0.193 250 E C 0.770 177.388 176.600 0.030 0.000 1.074 250 E CA -0.020 56.419 56.400 0.067 0.000 0.867 250 E CB 0.040 29.771 29.700 0.052 0.000 0.924 250 E HN 0.055 nan 8.360 nan 0.000 0.502 251 S N -0.520 115.186 115.700 0.011 0.000 2.655 251 S HA 0.377 4.837 4.470 -0.018 0.000 0.265 251 S C 0.294 174.893 174.600 -0.001 0.000 1.240 251 S CA -0.472 57.722 58.200 -0.010 0.000 0.986 251 S CB 0.407 63.583 63.200 -0.041 0.000 0.985 251 S HN 0.236 nan 8.310 nan 0.000 0.562 252 L N 1.634 122.853 121.223 -0.008 0.000 3.320 252 L HA 0.434 4.763 4.340 -0.018 0.000 0.331 252 L C -0.647 176.217 176.870 -0.010 0.000 1.306 252 L CA -0.072 54.766 54.840 -0.003 0.000 0.892 252 L CB 0.445 42.505 42.059 0.002 0.000 1.337 252 L HN 0.513 nan 8.230 nan 0.000 0.604 253 E N 1.111 121.298 120.200 -0.022 0.000 2.256 253 E HA 0.591 4.931 4.350 -0.018 0.000 0.267 253 E C -0.971 175.605 176.600 -0.040 0.000 0.892 253 E CA -0.546 55.835 56.400 -0.031 0.000 0.775 253 E CB 3.215 32.890 29.700 -0.042 0.000 1.207 253 E HN 0.060 nan 8.360 nan 0.000 0.420 254 K N 0.293 120.669 120.400 -0.039 0.000 2.477 254 K HA 0.717 5.027 4.320 -0.018 0.000 0.255 254 K C -0.970 175.582 176.600 -0.080 0.000 0.952 254 K CA -0.887 55.376 56.287 -0.041 0.000 0.826 254 K CB 2.370 34.871 32.500 0.002 0.000 1.331 254 K HN 0.501 nan 8.250 nan 0.000 0.437 255 A N 1.838 124.571 122.820 -0.144 0.000 2.310 255 A HA 0.570 4.879 4.320 -0.018 0.000 0.299 255 A C -0.802 176.745 177.584 -0.061 0.000 1.147 255 A CA -0.438 51.400 52.037 -0.332 0.000 0.818 255 A CB -0.126 18.312 19.000 -0.936 0.000 1.096 255 A HN 0.882 nan 8.150 nan 0.000 0.495 256 N N -0.616 118.106 118.700 0.035 0.000 2.484 256 N HA 0.265 4.994 4.740 -0.018 0.000 0.269 256 N C -0.182 175.508 175.510 0.300 0.000 1.237 256 N CA -0.700 52.515 53.050 0.275 0.000 0.838 256 N CB 0.651 39.225 38.487 0.146 0.000 1.593 256 N HN 0.483 nan 8.380 nan 0.000 0.485 257 H N 0.007 119.203 119.070 0.210 0.000 2.489 257 H HA -0.039 4.507 4.556 -0.017 0.000 0.295 257 H C 0.835 176.214 175.328 0.085 0.000 1.082 257 H CA 1.870 58.000 56.048 0.137 0.000 1.295 257 H CB 0.389 30.190 29.762 0.065 0.000 1.380 257 H HN 0.571 nan 8.280 nan 0.000 0.548 258 E N 0.443 120.696 120.200 0.089 0.000 2.006 258 E HA -0.159 4.180 4.350 -0.018 0.000 0.192 258 E C 2.140 178.730 176.600 -0.017 0.000 0.993 258 E CA 0.842 57.246 56.400 0.007 0.000 0.808 258 E CB -0.428 29.293 29.700 0.034 0.000 0.764 258 E HN 0.517 nan 8.360 nan 0.000 0.449 259 E N 1.209 121.413 120.200 0.008 0.000 2.130 259 E HA -0.138 4.201 4.350 -0.018 0.000 0.196 259 E C 2.174 178.765 176.600 -0.014 0.000 0.998 259 E CA 0.789 57.185 56.400 -0.008 0.000 0.806 259 E CB 0.044 29.733 29.700 -0.018 0.000 0.738 259 E HN 0.062 nan 8.360 nan 0.000 0.459 260 V N 1.020 120.932 119.914 -0.003 0.000 2.323 260 V HA -0.226 3.883 4.120 -0.018 0.000 0.244 260 V C 2.653 178.723 176.094 -0.040 0.000 1.041 260 V CA 1.367 63.671 62.300 0.007 0.000 1.025 260 V CB -0.497 31.384 31.823 0.097 0.000 0.656 260 V HN 0.223 nan 8.190 nan 0.000 0.451 261 L N 0.192 121.332 121.223 -0.138 0.000 2.201 261 L HA -0.089 4.240 4.340 -0.018 0.000 0.212 261 L C 2.691 179.525 176.870 -0.059 0.000 1.105 261 L CA 1.241 55.994 54.840 -0.145 0.000 0.775 261 L CB -0.755 41.146 42.059 -0.264 0.000 0.913 261 L HN 0.357 nan 8.230 nan 0.000 0.440 262 A N 0.229 123.023 122.820 -0.043 0.000 1.898 262 A HA -0.119 4.190 4.320 -0.018 0.000 0.216 262 A C 2.563 180.147 177.584 0.000 0.000 1.181 262 A CA 1.590 53.617 52.037 -0.016 0.000 0.620 262 A CB -0.578 18.415 19.000 -0.011 0.000 0.819 262 A HN 0.371 nan 8.150 nan 0.000 0.442 263 A N -0.391 122.431 122.820 0.003 0.000 1.902 263 A HA 0.132 4.441 4.320 -0.018 0.000 0.217 263 A C 2.424 180.028 177.584 0.033 0.000 1.181 263 A CA 1.901 53.950 52.037 0.020 0.000 0.623 263 A CB -1.423 17.591 19.000 0.023 0.000 0.818 263 A HN 0.729 nan 8.150 nan 0.000 0.443 264 G N 0.054 108.872 108.800 0.030 0.000 2.440 264 G HA2 -0.308 3.641 3.960 -0.018 0.000 0.218 264 G HA3 -0.308 3.641 3.960 -0.018 0.000 0.218 264 G C 1.614 176.541 174.900 0.045 0.000 1.154 264 G CA 1.602 46.730 45.100 0.046 0.000 0.767 264 G HN 0.578 nan 8.290 nan 0.000 0.552 265 K N 0.405 120.821 120.400 0.027 0.000 2.032 265 K HA -0.120 4.190 4.320 -0.018 0.000 0.209 265 K C 2.512 179.132 176.600 0.033 0.000 1.048 265 K CA 1.770 58.073 56.287 0.027 0.000 0.927 265 K CB -0.409 32.099 32.500 0.014 0.000 0.712 265 K HN 0.316 nan 8.250 nan 0.000 0.441 266 Q N -0.386 119.434 119.800 0.032 0.000 2.049 266 Q HA 0.171 4.500 4.340 -0.018 0.000 0.198 266 Q C 1.920 177.948 176.000 0.046 0.000 0.971 266 Q CA 1.774 57.597 55.803 0.033 0.000 0.833 266 Q CB -0.345 28.410 28.738 0.027 0.000 0.896 266 Q HN 0.434 nan 8.270 nan 0.000 0.434 267 A N 0.388 123.244 122.820 0.060 0.000 2.239 267 A HA 0.184 4.493 4.320 -0.018 0.000 0.209 267 A C 1.905 179.549 177.584 0.100 0.000 1.171 267 A CA 0.889 52.977 52.037 0.084 0.000 0.768 267 A CB -0.780 18.280 19.000 0.100 0.000 0.790 267 A HN 0.341 nan 8.150 nan 0.000 0.478 268 A N 0.860 123.729 122.820 0.082 0.000 1.859 268 A HA -0.327 3.982 4.320 -0.018 0.000 0.218 268 A C 2.120 179.761 177.584 0.095 0.000 1.242 268 A CA 2.395 54.483 52.037 0.085 0.000 0.661 268 A CB -0.879 18.158 19.000 0.062 0.000 0.842 268 A HN 0.657 nan 8.150 nan 0.000 0.455 269 Q N -0.212 119.631 119.800 0.073 0.000 2.084 269 Q HA -0.114 4.215 4.340 -0.018 0.000 0.202 269 Q C 1.875 177.926 176.000 0.085 0.000 0.978 269 Q CA 1.905 57.751 55.803 0.071 0.000 0.844 269 Q CB -0.554 28.212 28.738 0.046 0.000 0.898 269 Q HN 0.722 nan 8.270 nan 0.000 0.426 270 K N 0.306 120.753 120.400 0.079 0.000 2.160 270 K HA -0.169 4.140 4.320 -0.018 0.000 0.206 270 K C 1.902 178.598 176.600 0.160 0.000 1.047 270 K CA 1.256 57.593 56.287 0.083 0.000 0.930 270 K CB -0.199 32.343 32.500 0.070 0.000 0.720 270 K HN 0.328 nan 8.250 nan 0.000 0.450 271 L N 1.115 122.454 121.223 0.194 0.000 2.027 271 L HA -0.171 4.158 4.340 -0.018 0.000 0.206 271 L C 2.020 179.054 176.870 0.273 0.000 1.074 271 L CA 1.557 56.566 54.840 0.281 0.000 0.745 271 L CB -0.103 42.142 42.059 0.309 0.000 0.898 271 L HN 0.205 nan 8.230 nan 0.000 0.433 272 E N -0.752 119.566 120.200 0.196 0.000 2.038 272 E HA -0.306 4.033 4.350 -0.018 0.000 0.195 272 E C 2.125 178.809 176.600 0.140 0.000 1.000 272 E CA 1.776 58.269 56.400 0.155 0.000 0.803 272 E CB -0.171 29.595 29.700 0.110 0.000 0.750 272 E HN 0.579 nan 8.360 nan 0.000 0.448 273 Q N 0.239 120.117 119.800 0.130 0.000 2.029 273 Q HA -0.231 4.098 4.340 -0.018 0.000 0.209 273 Q C 2.093 178.195 176.000 0.171 0.000 0.999 273 Q CA 1.892 57.763 55.803 0.113 0.000 0.857 273 Q CB -0.498 28.288 28.738 0.080 0.000 0.926 273 Q HN 0.326 nan 8.270 nan 0.000 0.415 274 F N 0.884 120.853 119.950 0.031 0.000 2.091 274 F HA -0.308 4.208 4.527 -0.018 0.000 0.299 274 F C 2.055 177.871 175.800 0.026 0.000 1.103 274 F CA 1.102 59.121 58.000 0.032 0.000 1.228 274 F CB 0.071 39.094 39.000 0.039 0.000 0.984 274 F HN -0.111 nan 8.300 nan 0.000 0.477 275 V N -0.735 119.166 119.914 -0.022 0.000 2.261 275 V HA -0.308 3.801 4.120 -0.018 0.000 0.246 275 V C 2.477 178.544 176.094 -0.044 0.000 1.047 275 V CA 1.963 64.223 62.300 -0.067 0.000 1.015 275 V CB -1.032 30.873 31.823 0.137 0.000 0.642 275 V HN 0.469 nan 8.190 nan 0.000 0.446 276 S N -0.260 115.452 115.700 0.019 0.000 2.365 276 S HA -0.204 4.255 4.470 -0.018 0.000 0.225 276 S C 1.915 176.512 174.600 -0.005 0.000 1.039 276 S CA 2.086 60.297 58.200 0.019 0.000 1.033 276 S CB -0.412 62.812 63.200 0.040 0.000 0.887 276 S HN 0.498 nan 8.310 nan 0.000 0.447 277 I N 0.865 121.434 120.570 -0.002 0.000 2.179 277 I HA -0.148 4.011 4.170 -0.018 0.000 0.242 277 I C 2.272 178.355 176.117 -0.056 0.000 1.088 277 I CA 0.803 62.099 61.300 -0.006 0.000 1.357 277 I CB -0.419 37.605 38.000 0.039 0.000 1.051 277 I HN 0.303 nan 8.210 nan 0.000 0.409 278 L N 0.461 121.601 121.223 -0.139 0.000 2.189 278 L HA -0.227 4.102 4.340 -0.018 0.000 0.214 278 L C 2.392 179.166 176.870 -0.161 0.000 1.097 278 L CA 1.724 56.428 54.840 -0.227 0.000 0.764 278 L CB -0.615 41.163 42.059 -0.469 0.000 0.900 278 L HN 0.215 nan 8.230 nan 0.000 0.436 279 M N -1.218 118.322 119.600 -0.099 0.000 2.195 279 M HA -0.208 4.262 4.480 -0.018 0.000 0.260 279 M C 2.265 178.538 176.300 -0.045 0.000 1.066 279 M CA 1.770 57.036 55.300 -0.056 0.000 1.089 279 M CB -1.537 31.052 32.600 -0.018 0.000 1.377 279 M HN 0.415 nan 8.290 nan 0.000 0.411 280 A N -0.963 121.831 122.820 -0.043 0.000 2.066 280 A HA -0.044 4.266 4.320 -0.018 0.000 0.218 280 A C 2.372 179.931 177.584 -0.041 0.000 1.157 280 A CA 1.598 53.617 52.037 -0.030 0.000 0.670 280 A CB -0.500 18.486 19.000 -0.022 0.000 0.804 280 A HN 0.484 nan 8.150 nan 0.000 0.453 281 S N -0.364 115.294 115.700 -0.069 0.000 2.470 281 S HA 0.161 4.620 4.470 -0.018 0.000 0.225 281 S C 0.677 175.233 174.600 -0.074 0.000 1.006 281 S CA -0.067 58.086 58.200 -0.078 0.000 0.934 281 S CB -0.292 62.835 63.200 -0.122 0.000 0.778 281 S HN 0.518 nan 8.310 nan 0.000 0.517 282 I N 4.672 125.198 120.570 -0.073 0.000 2.581 282 I HA 0.082 4.241 4.170 -0.018 0.000 0.285 282 I C -1.876 174.225 176.117 -0.026 0.000 1.129 282 I CA -1.844 59.426 61.300 -0.051 0.000 1.397 282 I CB 0.316 38.293 38.000 -0.039 0.000 1.399 282 I HN 0.061 nan 8.210 nan 0.000 0.537 283 P HA 0.077 nan 4.420 nan 0.000 0.271 283 P C -0.435 176.866 177.300 0.001 0.000 1.238 283 P CA -0.049 63.047 63.100 -0.007 0.000 0.794 283 P CB 0.937 32.636 31.700 -0.003 0.000 0.959 284 L N 0.000 121.226 121.223 0.006 0.000 2.949 284 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 284 L CA 0.000 54.847 54.840 0.012 0.000 0.813 284 L CB 0.000 42.068 42.059 0.014 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502