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 1hm7_1_B DATA FIRST_RESID 7 DATA SEQUENCE FHIPLPGRQS PDHARAEAEQ LAWPRSLGLI RSDAAAERHL RGGYADLASR DATA SEQUENCE FYPHATGADL DLGVDLMSWF FLFDDLFDGP RGENPEDTKQ LTDQVAAALD DATA SEQUENCE GPLPDTAPPI AHGFADIWRR TcEGMTPAWc ARSARHWRNY FDGYVDEAES DATA SEQUENCE RFWNAPCDSA AQYLAMRRHT IGVQPTVDLA ERAGRFEVPH RVFDSAVMSA DATA SEQUENCE MLQIAVDVNL LLLDIASLEK EEARGEQNNM VMILRREHGW SKSRSVSHMQ DATA SEQUENCE NEVRARLEQY LLLESCLPKV GEIYQLDTAE REALERYRTD AVRTVIRGSY DATA SEQUENCE DWHRS 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.780 175.800 -0.034 0.000 0.967 7 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 7 F CB 0.000 38.898 39.000 -0.170 0.000 1.145 8 H N 1.688 120.813 119.070 0.091 0.000 3.083 8 H HA 0.392 4.947 4.556 -0.001 0.000 0.217 8 H C -1.353 173.934 175.328 -0.068 0.000 1.397 8 H CA 0.074 56.126 56.048 0.006 0.000 1.248 8 H CB 0.100 29.887 29.762 0.042 0.000 2.199 8 H HN 0.083 nan 8.280 nan 0.000 0.521 9 I N 4.459 124.962 120.570 -0.112 0.000 2.256 9 I HA 0.141 4.311 4.170 -0.001 0.000 0.294 9 I C -1.624 174.456 176.117 -0.061 0.000 1.127 9 I CA -1.507 59.710 61.300 -0.139 0.000 1.247 9 I CB 0.879 38.684 38.000 -0.325 0.000 1.460 9 I HN 0.262 nan 8.210 nan 0.000 0.511 10 P HA 0.189 nan 4.420 nan 0.000 0.254 10 P C -0.396 176.922 177.300 0.029 0.000 1.631 10 P CA -0.038 63.069 63.100 0.012 0.000 0.861 10 P CB 0.351 32.089 31.700 0.063 0.000 1.663 11 L N 2.096 123.327 121.223 0.013 0.000 2.401 11 L HA 0.517 4.856 4.340 -0.001 0.000 0.266 11 L C -2.346 174.543 176.870 0.032 0.000 0.991 11 L CA -2.375 52.480 54.840 0.025 0.000 0.818 11 L CB 2.425 44.487 42.059 0.005 0.000 1.321 11 L HN -0.150 nan 8.230 nan 0.000 0.413 12 P HA 0.174 nan 4.420 nan 0.000 0.271 12 P C -0.117 177.208 177.300 0.042 0.000 1.226 12 P CA -0.239 62.883 63.100 0.037 0.000 0.765 12 P CB 0.826 32.544 31.700 0.030 0.000 0.835 13 G N 4.210 113.039 108.800 0.048 0.000 2.483 13 G HA2 0.340 4.299 3.960 -0.001 0.000 0.248 13 G HA3 0.340 4.299 3.960 -0.001 0.000 0.248 13 G C -0.032 174.880 174.900 0.021 0.000 1.248 13 G CA -0.529 44.597 45.100 0.045 0.000 0.838 13 G HN 0.486 nan 8.290 nan 0.000 0.566 14 R N -0.424 120.083 120.500 0.010 0.000 2.906 14 R HA 0.662 5.001 4.340 -0.001 0.000 0.258 14 R C -1.189 175.091 176.300 -0.033 0.000 1.156 14 R CA -0.899 55.202 56.100 0.000 0.000 0.996 14 R CB 2.129 32.448 30.300 0.033 0.000 1.259 14 R HN 0.619 nan 8.270 nan 0.000 0.462 15 Q N 0.557 120.333 119.800 -0.041 0.000 2.598 15 Q HA 0.100 4.440 4.340 -0.001 0.000 0.237 15 Q C -1.768 174.193 176.000 -0.065 0.000 0.914 15 Q CA -0.167 55.581 55.803 -0.091 0.000 1.065 15 Q CB 1.871 30.479 28.738 -0.217 0.000 1.586 15 Q HN 0.577 nan 8.270 nan 0.000 0.484 16 S N 5.096 120.797 115.700 0.000 0.000 2.515 16 S HA 0.177 4.647 4.470 -0.001 0.000 0.285 16 S C -1.251 173.399 174.600 0.083 0.000 1.265 16 S CA -0.632 57.599 58.200 0.050 0.000 1.079 16 S CB 0.727 63.971 63.200 0.074 0.000 0.877 16 S HN 0.613 nan 8.310 nan 0.000 0.493 17 P HA -0.166 nan 4.420 nan 0.000 0.217 17 P C 0.802 178.279 177.300 0.294 0.000 1.148 17 P CA 1.182 64.390 63.100 0.179 0.000 0.828 17 P CB 0.024 31.782 31.700 0.097 0.000 0.783 18 D N -0.156 120.344 120.400 0.166 0.000 2.392 18 D HA -0.163 4.477 4.640 -0.001 0.000 0.228 18 D C 1.783 178.142 176.300 0.097 0.000 1.003 18 D CA 0.312 54.372 54.000 0.101 0.000 0.917 18 D CB -0.771 40.063 40.800 0.058 0.000 0.890 18 D HN 0.339 nan 8.370 nan 0.000 0.532 19 H N -0.534 118.546 119.070 0.017 0.000 2.496 19 H HA -0.133 4.423 4.556 -0.001 0.000 0.296 19 H C 1.511 176.850 175.328 0.018 0.000 1.107 19 H CA 1.374 57.432 56.048 0.017 0.000 1.263 19 H CB -0.734 29.035 29.762 0.011 0.000 1.369 19 H HN 0.154 nan 8.280 nan 0.000 0.541 20 A N 2.374 124.852 122.820 -0.570 0.000 1.827 20 A HA -0.214 4.106 4.320 -0.001 0.000 0.215 20 A C 2.690 180.163 177.584 -0.185 0.000 1.212 20 A CA 1.960 53.715 52.037 -0.470 0.000 0.624 20 A CB -0.936 17.889 19.000 -0.291 0.000 0.853 20 A HN 0.468 nan 8.150 nan 0.000 0.450 21 R N -0.435 120.007 120.500 -0.096 0.000 2.143 21 R HA -0.237 4.102 4.340 -0.001 0.000 0.239 21 R C 2.324 178.614 176.300 -0.017 0.000 1.126 21 R CA 2.297 58.374 56.100 -0.039 0.000 0.927 21 R CB -0.801 29.490 30.300 -0.015 0.000 0.860 21 R HN 0.481 nan 8.270 nan 0.000 0.433 22 A N 0.861 123.680 122.820 -0.002 0.000 1.929 22 A HA -0.336 3.984 4.320 -0.001 0.000 0.221 22 A C 2.106 179.714 177.584 0.039 0.000 1.211 22 A CA 2.257 54.311 52.037 0.029 0.000 0.657 22 A CB -0.932 18.096 19.000 0.048 0.000 0.827 22 A HN 0.749 nan 8.150 nan 0.000 0.462 23 E N -0.617 119.590 120.200 0.011 0.000 2.077 23 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 23 E C 2.125 178.743 176.600 0.029 0.000 0.989 23 E CA 1.057 57.470 56.400 0.022 0.000 0.800 23 E CB -0.282 29.409 29.700 -0.016 0.000 0.746 23 E HN 0.580 nan 8.360 nan 0.000 0.452 24 A N 0.852 123.675 122.820 0.005 0.000 1.969 24 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 24 A C 1.586 179.198 177.584 0.046 0.000 1.169 24 A CA 1.481 53.529 52.037 0.018 0.000 0.635 24 A CB -0.272 18.727 19.000 -0.003 0.000 0.810 24 A HN 0.347 nan 8.150 nan 0.000 0.445 25 E N -0.138 120.096 120.200 0.056 0.000 2.476 25 E HA -0.050 4.300 4.350 -0.001 0.000 0.196 25 E C 1.743 178.416 176.600 0.120 0.000 1.029 25 E CA 0.326 56.773 56.400 0.077 0.000 0.896 25 E CB -0.038 29.699 29.700 0.062 0.000 1.012 25 E HN 0.899 nan 8.360 nan 0.000 0.475 26 Q N 0.842 120.726 119.800 0.141 0.000 2.197 26 Q HA -0.205 4.134 4.340 -0.001 0.000 0.207 26 Q C 1.679 177.838 176.000 0.265 0.000 0.984 26 Q CA 1.169 57.101 55.803 0.214 0.000 0.869 26 Q CB -0.212 28.668 28.738 0.237 0.000 0.906 26 Q HN 0.216 nan 8.270 nan 0.000 0.426 27 L N 0.999 122.347 121.223 0.208 0.000 2.275 27 L HA -0.025 4.315 4.340 -0.001 0.000 0.215 27 L C 2.470 179.423 176.870 0.139 0.000 1.119 27 L CA 1.478 56.420 54.840 0.170 0.000 0.790 27 L CB -1.105 41.030 42.059 0.127 0.000 0.919 27 L HN 0.383 nan 8.230 nan 0.000 0.443 28 A N -0.988 121.923 122.820 0.152 0.000 1.841 28 A HA -0.308 4.011 4.320 -0.001 0.000 0.216 28 A C 2.133 179.817 177.584 0.166 0.000 1.199 28 A CA 1.938 54.056 52.037 0.135 0.000 0.621 28 A CB -1.459 17.621 19.000 0.133 0.000 0.835 28 A HN 0.558 nan 8.150 nan 0.000 0.445 29 W N 1.828 123.159 121.300 0.051 0.000 2.298 29 W HA -0.213 4.447 4.660 -0.001 0.000 0.328 29 W C -0.605 175.947 176.519 0.055 0.000 1.259 29 W CA 3.211 60.590 57.345 0.057 0.000 1.251 29 W CB -1.149 28.358 29.460 0.079 0.000 1.161 29 W HN 0.329 nan 8.180 nan 0.000 0.466 30 P HA -0.197 nan 4.420 nan 0.000 0.216 30 P C 1.282 178.456 177.300 -0.210 0.000 1.150 30 P CA 2.150 65.112 63.100 -0.229 0.000 0.837 30 P CB -0.274 31.381 31.700 -0.075 0.000 0.786 31 R N 0.616 121.056 120.500 -0.100 0.000 2.062 31 R HA -0.030 4.310 4.340 -0.001 0.000 0.229 31 R C 2.485 178.724 176.300 -0.102 0.000 1.128 31 R CA 1.784 57.837 56.100 -0.078 0.000 0.960 31 R CB -0.738 29.547 30.300 -0.025 0.000 0.855 31 R HN 0.256 nan 8.270 nan 0.000 0.432 32 S N 0.310 115.948 115.700 -0.102 0.000 2.711 32 S HA -0.004 4.465 4.470 -0.001 0.000 0.237 32 S C 1.268 175.764 174.600 -0.173 0.000 0.971 32 S CA 0.577 58.714 58.200 -0.104 0.000 0.964 32 S CB 0.076 63.241 63.200 -0.059 0.000 0.775 32 S HN 0.150 nan 8.310 nan 0.000 0.540 33 L N -0.390 120.696 121.223 -0.229 0.000 2.993 33 L HA 0.374 4.714 4.340 -0.001 0.000 0.264 33 L C 1.656 178.433 176.870 -0.156 0.000 1.154 33 L CA 1.124 55.818 54.840 -0.244 0.000 0.972 33 L CB -0.602 41.204 42.059 -0.422 0.000 1.373 33 L HN 0.559 nan 8.230 nan 0.000 0.564 34 G N 0.493 109.216 108.800 -0.128 0.000 2.157 34 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.248 34 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.248 34 G C 1.015 175.870 174.900 -0.074 0.000 0.979 34 G CA 0.541 45.591 45.100 -0.083 0.000 0.650 34 G HN 0.318 nan 8.290 nan 0.000 0.529 35 L N -0.326 120.834 121.223 -0.106 0.000 2.478 35 L HA 0.401 4.741 4.340 -0.001 0.000 0.223 35 L C 1.098 177.928 176.870 -0.066 0.000 1.140 35 L CA 0.753 55.544 54.840 -0.082 0.000 0.842 35 L CB 0.016 42.007 42.059 -0.113 0.000 0.953 35 L HN 0.295 nan 8.230 nan 0.000 0.452 36 I N -1.281 119.245 120.570 -0.073 0.000 2.607 36 I HA 0.230 4.400 4.170 -0.001 0.000 0.290 36 I C 0.074 176.172 176.117 -0.031 0.000 1.129 36 I CA -0.417 60.855 61.300 -0.047 0.000 1.042 36 I CB 2.470 40.429 38.000 -0.068 0.000 1.242 36 I HN -0.025 nan 8.210 nan 0.000 0.421 37 R N 1.817 122.310 120.500 -0.012 0.000 3.609 37 R HA 0.177 4.517 4.340 -0.001 0.000 0.149 37 R C 0.557 176.860 176.300 0.005 0.000 0.948 37 R CA -0.015 56.081 56.100 -0.007 0.000 1.014 37 R CB -0.032 30.262 30.300 -0.010 0.000 1.404 37 R HN 0.711 nan 8.270 nan 0.000 0.493 38 S N 1.495 117.202 115.700 0.010 0.000 2.569 38 S HA -0.034 4.435 4.470 -0.001 0.000 0.274 38 S C 0.346 174.960 174.600 0.024 0.000 1.353 38 S CA -0.118 58.092 58.200 0.017 0.000 1.023 38 S CB 0.720 63.932 63.200 0.019 0.000 0.876 38 S HN 0.116 nan 8.310 nan 0.000 0.540 39 D N 1.245 121.659 120.400 0.024 0.000 2.310 39 D HA 0.111 4.751 4.640 -0.001 0.000 0.212 39 D C 2.008 178.331 176.300 0.039 0.000 0.965 39 D CA 1.241 55.259 54.000 0.030 0.000 0.879 39 D CB -0.383 40.431 40.800 0.025 0.000 0.921 39 D HN 0.681 nan 8.370 nan 0.000 0.510 40 A N 0.576 123.419 122.820 0.037 0.000 1.855 40 A HA 0.031 4.351 4.320 -0.001 0.000 0.215 40 A C 2.281 179.902 177.584 0.062 0.000 1.191 40 A CA 1.769 53.833 52.037 0.044 0.000 0.613 40 A CB -0.874 18.148 19.000 0.037 0.000 0.829 40 A HN 0.220 nan 8.150 nan 0.000 0.442 41 A N 0.017 122.874 122.820 0.062 0.000 1.908 41 A HA 0.106 4.426 4.320 -0.001 0.000 0.218 41 A C 2.526 180.179 177.584 0.114 0.000 1.181 41 A CA 2.332 54.419 52.037 0.084 0.000 0.627 41 A CB -1.147 17.887 19.000 0.057 0.000 0.818 41 A HN 1.114 nan 8.150 nan 0.000 0.445 42 A N -0.665 122.207 122.820 0.087 0.000 1.892 42 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 42 A C 2.055 179.723 177.584 0.140 0.000 1.188 42 A CA 1.967 54.068 52.037 0.106 0.000 0.631 42 A CB -0.531 18.512 19.000 0.071 0.000 0.822 42 A HN 0.465 nan 8.150 nan 0.000 0.447 43 E N -0.517 119.742 120.200 0.098 0.000 2.031 43 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 43 E C 2.222 178.876 176.600 0.090 0.000 0.994 43 E CA 1.315 57.762 56.400 0.079 0.000 0.800 43 E CB -0.354 29.377 29.700 0.052 0.000 0.752 43 E HN 0.643 nan 8.360 nan 0.000 0.447 44 R N -0.186 120.381 120.500 0.112 0.000 2.127 44 R HA -0.177 4.163 4.340 -0.001 0.000 0.238 44 R C 2.457 178.863 176.300 0.175 0.000 1.134 44 R CA 1.499 57.674 56.100 0.125 0.000 0.975 44 R CB -0.245 30.140 30.300 0.141 0.000 0.865 44 R HN 0.308 nan 8.270 nan 0.000 0.447 45 H N 0.176 119.320 119.070 0.123 0.000 2.343 45 H HA -0.036 4.519 4.556 -0.001 0.000 0.303 45 H C 2.067 177.421 175.328 0.044 0.000 1.068 45 H CA 1.571 57.733 56.048 0.189 0.000 1.359 45 H CB 0.077 29.977 29.762 0.231 0.000 1.402 45 H HN 0.211 nan 8.280 nan 0.000 0.515 46 L N 0.539 121.825 121.223 0.105 0.000 2.079 46 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 46 L C 2.740 179.527 176.870 -0.138 0.000 1.081 46 L CA 1.148 55.981 54.840 -0.012 0.000 0.752 46 L CB -0.292 41.792 42.059 0.042 0.000 0.896 46 L HN 0.244 nan 8.230 nan 0.000 0.433 47 R N -0.265 120.170 120.500 -0.110 0.000 2.237 47 R HA -0.079 4.260 4.340 -0.001 0.000 0.219 47 R C 2.253 178.387 176.300 -0.277 0.000 1.080 47 R CA 0.823 56.838 56.100 -0.141 0.000 0.995 47 R CB -0.481 29.777 30.300 -0.070 0.000 0.875 47 R HN 0.424 nan 8.270 nan 0.000 0.462 48 G N 0.416 108.908 108.800 -0.512 0.000 2.422 48 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.218 48 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.218 48 G C 0.989 175.326 174.900 -0.938 0.000 1.140 48 G CA 0.593 45.062 45.100 -1.052 0.000 0.775 48 G HN 0.453 nan 8.290 nan 0.000 0.545 49 G N -0.663 107.746 108.800 -0.653 0.000 2.246 49 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.273 49 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.273 49 G C 0.721 175.553 174.900 -0.114 0.000 1.055 49 G CA 0.600 45.577 45.100 -0.204 0.000 0.851 49 G HN 0.572 nan 8.290 nan 0.000 0.500 50 Y N -0.617 119.639 120.300 -0.074 0.000 2.314 50 Y HA 0.088 4.637 4.550 -0.001 0.000 0.293 50 Y C 3.038 178.887 175.900 -0.086 0.000 1.129 50 Y CA 1.126 59.123 58.100 -0.171 0.000 1.201 50 Y CB -0.253 38.082 38.460 -0.208 0.000 0.999 50 Y HN 0.448 nan 8.280 nan 0.000 0.541 51 A N 0.298 123.172 122.820 0.091 0.000 1.873 51 A HA -0.230 4.089 4.320 -0.001 0.000 0.215 51 A C 1.996 179.604 177.584 0.041 0.000 1.186 51 A CA 1.846 53.936 52.037 0.088 0.000 0.616 51 A CB -0.828 18.225 19.000 0.088 0.000 0.823 51 A HN 0.448 nan 8.150 nan 0.000 0.442 52 D N 0.147 120.571 120.400 0.040 0.000 2.120 52 D HA -0.218 4.422 4.640 -0.001 0.000 0.191 52 D C 1.871 178.113 176.300 -0.096 0.000 0.994 52 D CA 1.932 55.960 54.000 0.048 0.000 0.838 52 D CB -0.607 40.267 40.800 0.123 0.000 0.976 52 D HN 0.227 nan 8.370 nan 0.000 0.447 53 L N 0.870 121.932 121.223 -0.269 0.000 2.103 53 L HA -0.233 4.107 4.340 -0.001 0.000 0.215 53 L C 2.383 178.889 176.870 -0.607 0.000 1.080 53 L CA 2.710 57.065 54.840 -0.809 0.000 0.764 53 L CB -1.060 40.086 42.059 -1.521 0.000 0.890 53 L HN 0.184 nan 8.230 nan 0.000 0.435 54 A N -0.881 121.792 122.820 -0.246 0.000 1.865 54 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 54 A C 2.480 179.999 177.584 -0.108 0.000 1.191 54 A CA 2.586 54.575 52.037 -0.079 0.000 0.623 54 A CB -1.336 17.723 19.000 0.099 0.000 0.826 54 A HN 0.714 nan 8.150 nan 0.000 0.444 55 S N 0.369 116.041 115.700 -0.047 0.000 2.369 55 S HA -0.306 4.163 4.470 -0.001 0.000 0.225 55 S C 2.064 176.625 174.600 -0.065 0.000 1.043 55 S CA 1.550 59.749 58.200 -0.000 0.000 1.074 55 S CB -0.706 62.515 63.200 0.034 0.000 0.962 55 S HN 0.567 nan 8.310 nan 0.000 0.433 56 R N 0.986 121.378 120.500 -0.180 0.000 2.112 56 R HA -0.061 4.279 4.340 -0.001 0.000 0.242 56 R C 2.187 178.394 176.300 -0.154 0.000 1.137 56 R CA 1.823 57.802 56.100 -0.202 0.000 0.944 56 R CB -1.434 28.665 30.300 -0.335 0.000 0.857 56 R HN 0.625 nan 8.270 nan 0.000 0.435 57 F N -0.440 119.311 119.950 -0.332 0.000 2.171 57 F HA -0.162 4.365 4.527 -0.001 0.000 0.300 57 F C 0.909 176.541 175.800 -0.280 0.000 1.090 57 F CA 0.667 58.366 58.000 -0.502 0.000 1.293 57 F CB -0.050 38.289 39.000 -1.102 0.000 1.013 57 F HN 0.060 nan 8.300 nan 0.000 0.486 58 Y N -0.009 120.449 120.300 0.263 0.000 2.525 58 Y HA 0.228 4.777 4.550 -0.000 0.000 0.365 58 Y C -1.753 174.190 175.900 0.072 0.000 0.929 58 Y CA -2.184 56.019 58.100 0.172 0.000 1.196 58 Y CB -0.409 38.057 38.460 0.009 0.000 1.232 58 Y HN -0.105 nan 8.280 nan 0.000 0.613 59 P HA -0.238 nan 4.420 nan 0.000 0.223 59 P C 0.834 178.242 177.300 0.180 0.000 1.144 59 P CA 1.695 64.894 63.100 0.166 0.000 0.783 59 P CB 0.070 31.851 31.700 0.135 0.000 0.771 60 H N -1.104 118.048 119.070 0.137 0.000 2.539 60 H HA 0.525 5.081 4.556 -0.001 0.000 0.269 60 H C 0.153 175.544 175.328 0.105 0.000 0.980 60 H CA -0.302 55.813 56.048 0.111 0.000 1.152 60 H CB -0.203 29.634 29.762 0.124 0.000 1.407 60 H HN -0.028 nan 8.280 nan 0.000 0.564 61 A N 1.325 123.977 122.820 -0.280 0.000 2.350 61 A HA 0.594 4.913 4.320 -0.001 0.000 0.324 61 A C 0.184 177.731 177.584 -0.063 0.000 1.118 61 A CA -0.116 51.788 52.037 -0.220 0.000 0.783 61 A CB 1.604 20.411 19.000 -0.322 0.000 1.236 61 A HN 0.492 nan 8.150 nan 0.000 0.457 62 T N -1.148 113.382 114.554 -0.042 0.000 2.888 62 T HA 0.738 5.088 4.350 -0.001 0.000 0.288 62 T C 0.922 175.612 174.700 -0.017 0.000 1.063 62 T CA 0.480 62.576 62.100 -0.007 0.000 1.010 62 T CB 0.948 69.821 68.868 0.007 0.000 1.214 62 T HN 2.531 nan 8.240 nan 0.000 0.533 63 G N 1.348 110.145 108.800 -0.004 0.000 2.661 63 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.327 63 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.327 63 G C 1.365 176.251 174.900 -0.023 0.000 1.320 63 G CA 1.771 46.866 45.100 -0.010 0.000 0.997 63 G HN 1.885 nan 8.290 nan 0.000 0.543 64 A N -0.762 122.039 122.820 -0.032 0.000 1.870 64 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 64 A C 2.129 179.670 177.584 -0.072 0.000 1.224 64 A CA 3.121 55.129 52.037 -0.048 0.000 0.650 64 A CB -1.074 17.895 19.000 -0.051 0.000 0.836 64 A HN 0.796 nan 8.150 nan 0.000 0.454 65 D N -0.573 119.777 120.400 -0.084 0.000 2.205 65 D HA -0.207 4.432 4.640 -0.001 0.000 0.190 65 D C 1.852 178.086 176.300 -0.110 0.000 1.002 65 D CA 1.743 55.671 54.000 -0.120 0.000 0.848 65 D CB -0.885 39.836 40.800 -0.131 0.000 0.975 65 D HN 0.333 nan 8.370 nan 0.000 0.449 66 L N 1.484 122.666 121.223 -0.068 0.000 2.064 66 L HA -0.230 4.109 4.340 -0.001 0.000 0.216 66 L C 1.538 178.410 176.870 0.003 0.000 1.077 66 L CA 1.960 56.797 54.840 -0.006 0.000 0.766 66 L CB -0.667 41.404 42.059 0.021 0.000 0.890 66 L HN -0.070 nan 8.230 nan 0.000 0.435 67 D N -0.782 119.602 120.400 -0.027 0.000 2.149 67 D HA -0.207 4.433 4.640 -0.001 0.000 0.198 67 D C 2.186 178.420 176.300 -0.110 0.000 0.990 67 D CA 1.521 55.497 54.000 -0.041 0.000 0.839 67 D CB -0.223 40.551 40.800 -0.042 0.000 0.948 67 D HN 0.351 nan 8.370 nan 0.000 0.460 68 L N 0.917 122.054 121.223 -0.143 0.000 2.046 68 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 68 L C 2.216 178.991 176.870 -0.158 0.000 1.077 68 L CA 2.030 56.739 54.840 -0.218 0.000 0.747 68 L CB -1.009 40.924 42.059 -0.211 0.000 0.896 68 L HN 0.040 nan 8.230 nan 0.000 0.432 69 G N -1.283 107.494 108.800 -0.037 0.000 2.422 69 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.218 69 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.218 69 G C 1.534 176.552 174.900 0.197 0.000 1.146 69 G CA 1.000 46.220 45.100 0.200 0.000 0.769 69 G HN 0.341 nan 8.290 nan 0.000 0.547 70 V N 1.507 121.481 119.914 0.100 0.000 2.343 70 V HA -0.164 3.956 4.120 -0.001 0.000 0.247 70 V C 2.574 178.710 176.094 0.071 0.000 1.051 70 V CA 2.235 64.602 62.300 0.112 0.000 1.036 70 V CB -0.483 31.396 31.823 0.092 0.000 0.654 70 V HN 0.265 nan 8.190 nan 0.000 0.451 71 D N -0.035 120.267 120.400 -0.164 0.000 2.097 71 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 71 D C 2.089 178.226 176.300 -0.272 0.000 0.989 71 D CA 1.073 54.753 54.000 -0.534 0.000 0.827 71 D CB -0.405 39.625 40.800 -1.283 0.000 0.966 71 D HN 0.304 nan 8.370 nan 0.000 0.456 72 L N -0.313 120.810 121.223 -0.167 0.000 2.012 72 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 72 L C 2.109 179.057 176.870 0.130 0.000 1.073 72 L CA 1.159 55.943 54.840 -0.093 0.000 0.748 72 L CB -0.078 41.971 42.059 -0.018 0.000 0.891 72 L HN 0.059 nan 8.230 nan 0.000 0.431 73 M N -0.880 118.905 119.600 0.309 0.000 2.117 73 M HA -0.180 4.299 4.480 -0.001 0.000 0.262 73 M C 2.430 178.999 176.300 0.448 0.000 1.065 73 M CA 1.661 57.255 55.300 0.491 0.000 1.114 73 M CB -0.537 32.274 32.600 0.352 0.000 1.361 73 M HN 0.094 nan 8.290 nan 0.000 0.408 74 S N -1.156 114.786 115.700 0.404 0.000 2.356 74 S HA -0.189 4.281 4.470 -0.001 0.000 0.223 74 S C 1.558 176.541 174.600 0.639 0.000 1.032 74 S CA 1.264 59.806 58.200 0.570 0.000 1.005 74 S CB -0.609 63.048 63.200 0.762 0.000 0.867 74 S HN 0.686 nan 8.310 nan 0.000 0.449 75 W N 1.552 123.128 121.300 0.460 0.000 2.335 75 W HA -0.164 4.496 4.660 -0.000 0.000 0.311 75 W C 1.686 178.453 176.519 0.414 0.000 1.213 75 W CA 1.368 58.984 57.345 0.453 0.000 1.274 75 W CB -0.761 28.877 29.460 0.297 0.000 1.148 75 W HN 0.278 nan 8.180 nan 0.000 0.498 76 F N -0.719 119.544 119.950 0.521 0.000 2.085 76 F HA -0.348 4.179 4.527 -0.001 0.000 0.299 76 F C 2.129 177.896 175.800 -0.054 0.000 1.096 76 F CA 1.719 59.857 58.000 0.230 0.000 1.227 76 F CB -0.809 38.294 39.000 0.172 0.000 0.983 76 F HN -0.151 nan 8.300 nan 0.000 0.482 77 F N -0.422 119.651 119.950 0.206 0.000 2.234 77 F HA -0.082 4.445 4.527 -0.001 0.000 0.296 77 F C 2.082 177.955 175.800 0.121 0.000 1.089 77 F CA 0.779 58.837 58.000 0.096 0.000 1.343 77 F CB -0.910 37.966 39.000 -0.207 0.000 1.040 77 F HN -0.160 nan 8.300 nan 0.000 0.498 78 L N -1.292 120.095 121.223 0.273 0.000 2.046 78 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 78 L C 2.415 179.284 176.870 -0.002 0.000 1.077 78 L CA 1.348 56.278 54.840 0.150 0.000 0.747 78 L CB -0.752 41.383 42.059 0.127 0.000 0.896 78 L HN 0.129 nan 8.230 nan 0.000 0.432 79 F N 1.299 121.041 119.950 -0.346 0.000 2.146 79 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 79 F C 2.179 177.968 175.800 -0.019 0.000 1.096 79 F CA 1.954 59.690 58.000 -0.440 0.000 1.275 79 F CB -0.205 38.079 39.000 -1.193 0.000 1.008 79 F HN 0.114 nan 8.300 nan 0.000 0.480 80 D N -0.028 120.431 120.400 0.099 0.000 2.144 80 D HA -0.207 4.433 4.640 -0.001 0.000 0.199 80 D C 1.731 178.143 176.300 0.186 0.000 0.984 80 D CA 1.670 55.801 54.000 0.219 0.000 0.834 80 D CB -0.255 40.669 40.800 0.206 0.000 0.955 80 D HN 0.231 nan 8.370 nan 0.000 0.465 81 D N -0.091 120.365 120.400 0.095 0.000 2.182 81 D HA -0.132 4.507 4.640 -0.001 0.000 0.201 81 D C 1.958 178.219 176.300 -0.066 0.000 0.986 81 D CA 0.489 54.527 54.000 0.063 0.000 0.847 81 D CB -0.283 40.563 40.800 0.078 0.000 0.942 81 D HN 0.360 nan 8.370 nan 0.000 0.467 82 L N -0.637 120.428 121.223 -0.262 0.000 2.551 82 L HA -0.107 4.232 4.340 -0.001 0.000 0.230 82 L C 0.689 177.065 176.870 -0.822 0.000 1.163 82 L CA 0.524 55.012 54.840 -0.587 0.000 0.826 82 L CB -0.324 41.203 42.059 -0.886 0.000 0.943 82 L HN -0.028 nan 8.230 nan 0.000 0.452 83 F N -2.024 117.850 119.950 -0.126 0.000 2.805 83 F HA 0.170 4.696 4.527 -0.001 0.000 0.317 83 F C 0.900 176.696 175.800 -0.007 0.000 1.146 83 F CA -0.460 57.510 58.000 -0.051 0.000 1.265 83 F CB 0.050 39.058 39.000 0.014 0.000 0.992 83 F HN -0.083 nan 8.300 nan 0.000 0.511 84 D N -0.055 120.398 120.400 0.088 0.000 2.350 84 D HA 0.135 4.775 4.640 -0.001 0.000 0.213 84 D C 1.590 177.917 176.300 0.045 0.000 1.031 84 D CA 0.481 54.529 54.000 0.080 0.000 0.861 84 D CB 0.338 41.181 40.800 0.072 0.000 0.926 84 D HN 0.335 nan 8.370 nan 0.000 0.520 85 G N 0.888 109.698 108.800 0.016 0.000 2.940 85 G HA2 0.234 4.194 3.960 -0.001 0.000 0.164 85 G HA3 0.234 4.194 3.960 -0.001 0.000 0.164 85 G C -1.562 173.346 174.900 0.013 0.000 1.326 85 G CA -0.549 44.553 45.100 0.004 0.000 1.020 85 G HN -0.126 nan 8.290 nan 0.000 0.586 86 P HA -0.105 nan 4.420 nan 0.000 0.221 86 P C 1.549 178.858 177.300 0.015 0.000 1.150 86 P CA 0.724 63.826 63.100 0.005 0.000 0.800 86 P CB 0.105 31.801 31.700 -0.007 0.000 0.787 87 R N 0.822 121.321 120.500 -0.002 0.000 2.159 87 R HA -0.082 4.257 4.340 -0.001 0.000 0.237 87 R C 2.273 178.650 176.300 0.129 0.000 1.131 87 R CA 1.847 57.956 56.100 0.015 0.000 0.982 87 R CB -1.155 29.084 30.300 -0.102 0.000 0.868 87 R HN 0.142 nan 8.270 nan 0.000 0.453 88 G N 0.063 108.950 108.800 0.145 0.000 2.534 88 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.217 88 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.217 88 G C 0.653 175.619 174.900 0.111 0.000 1.128 88 G CA 0.246 45.470 45.100 0.205 0.000 0.784 88 G HN 0.493 nan 8.290 nan 0.000 0.542 89 E N -0.140 120.103 120.200 0.071 0.000 2.501 89 E HA 0.079 4.429 4.350 -0.001 0.000 0.201 89 E C -0.164 176.451 176.600 0.025 0.000 1.016 89 E CA -0.307 56.116 56.400 0.037 0.000 0.920 89 E CB 0.452 30.163 29.700 0.018 0.000 1.023 89 E HN 0.198 nan 8.360 nan 0.000 0.474 90 N N 1.483 120.210 118.700 0.045 0.000 2.540 90 N HA 0.110 4.850 4.740 -0.001 0.000 0.275 90 N C -2.106 173.441 175.510 0.062 0.000 1.053 90 N CA -2.028 51.040 53.050 0.031 0.000 0.876 90 N CB 1.671 40.168 38.487 0.017 0.000 1.284 90 N HN -0.214 nan 8.380 nan 0.000 0.518 91 P HA -0.164 nan 4.420 nan 0.000 0.218 91 P C 0.896 178.241 177.300 0.075 0.000 1.148 91 P CA 1.126 64.275 63.100 0.081 0.000 0.822 91 P CB 0.678 32.433 31.700 0.092 0.000 0.784 92 E N -0.156 120.078 120.200 0.056 0.000 2.107 92 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 92 E C 1.450 178.077 176.600 0.045 0.000 0.982 92 E CA 0.924 57.351 56.400 0.045 0.000 0.809 92 E CB -0.106 29.611 29.700 0.029 0.000 0.756 92 E HN 0.115 nan 8.360 nan 0.000 0.459 93 D N -0.367 120.060 120.400 0.046 0.000 2.137 93 D HA -0.119 4.520 4.640 -0.001 0.000 0.202 93 D C 1.972 178.316 176.300 0.074 0.000 0.970 93 D CA 1.468 55.492 54.000 0.039 0.000 0.837 93 D CB -0.495 40.317 40.800 0.020 0.000 0.981 93 D HN 0.197 nan 8.370 nan 0.000 0.475 94 T N 0.342 114.984 114.554 0.146 0.000 2.737 94 T HA -0.195 4.155 4.350 -0.001 0.000 0.265 94 T C 1.879 176.721 174.700 0.236 0.000 1.038 94 T CA 1.948 64.230 62.100 0.303 0.000 1.144 94 T CB 0.012 69.118 68.868 0.397 0.000 0.866 94 T HN -0.104 nan 8.240 nan 0.000 0.434 95 K N 0.961 121.447 120.400 0.145 0.000 2.074 95 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 95 K C 2.465 179.099 176.600 0.057 0.000 1.048 95 K CA 1.771 58.115 56.287 0.094 0.000 0.926 95 K CB -0.611 31.928 32.500 0.066 0.000 0.713 95 K HN 0.436 nan 8.250 nan 0.000 0.444 96 Q N 0.208 120.036 119.800 0.047 0.000 2.135 96 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 96 Q C 1.907 177.911 176.000 0.005 0.000 0.981 96 Q CA 1.763 57.575 55.803 0.015 0.000 0.856 96 Q CB -0.215 28.529 28.738 0.009 0.000 0.902 96 Q HN 0.412 nan 8.270 nan 0.000 0.425 97 L N 0.418 121.661 121.223 0.034 0.000 2.102 97 L HA -0.016 4.324 4.340 -0.001 0.000 0.202 97 L C 2.237 179.135 176.870 0.046 0.000 1.076 97 L CA 2.005 56.863 54.840 0.030 0.000 0.761 97 L CB -1.068 40.995 42.059 0.007 0.000 0.921 97 L HN 0.070 nan 8.230 nan 0.000 0.444 98 T N 0.427 115.046 114.554 0.109 0.000 2.620 98 T HA -0.235 4.115 4.350 -0.001 0.000 0.267 98 T C 1.363 175.888 174.700 -0.291 0.000 1.044 98 T CA 2.054 64.155 62.100 0.003 0.000 1.161 98 T CB -0.417 68.502 68.868 0.084 0.000 0.862 98 T HN 0.479 nan 8.240 nan 0.000 0.438 99 D N 0.950 121.245 120.400 -0.174 0.000 2.224 99 D HA -0.045 4.594 4.640 -0.001 0.000 0.205 99 D C 2.271 178.437 176.300 -0.223 0.000 0.965 99 D CA 0.676 54.550 54.000 -0.209 0.000 0.852 99 D CB -0.322 40.414 40.800 -0.107 0.000 0.947 99 D HN 0.545 nan 8.370 nan 0.000 0.494 100 Q N 0.367 120.066 119.800 -0.168 0.000 2.224 100 Q HA -0.052 4.288 4.340 -0.001 0.000 0.203 100 Q C 2.244 178.121 176.000 -0.205 0.000 0.970 100 Q CA 0.721 56.437 55.803 -0.144 0.000 0.865 100 Q CB 0.309 28.996 28.738 -0.085 0.000 0.922 100 Q HN 0.211 nan 8.270 nan 0.000 0.445 101 V N 0.514 120.238 119.914 -0.316 0.000 2.374 101 V HA -0.083 4.036 4.120 -0.001 0.000 0.241 101 V C 2.262 177.904 176.094 -0.753 0.000 1.034 101 V CA 1.421 63.444 62.300 -0.462 0.000 1.037 101 V CB -0.854 30.678 31.823 -0.486 0.000 0.682 101 V HN 0.293 nan 8.190 nan 0.000 0.463 102 A N 0.459 122.643 122.820 -1.061 0.000 1.986 102 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 102 A C 2.417 179.774 177.584 -0.379 0.000 1.171 102 A CA 2.200 53.716 52.037 -0.869 0.000 0.640 102 A CB -0.824 17.732 19.000 -0.740 0.000 0.811 102 A HN 0.604 nan 8.150 nan 0.000 0.451 103 A N 0.113 122.758 122.820 -0.291 0.000 1.884 103 A HA -0.039 4.280 4.320 -0.001 0.000 0.219 103 A C 2.566 180.095 177.584 -0.092 0.000 1.197 103 A CA 2.849 54.795 52.037 -0.152 0.000 0.637 103 A CB -1.356 17.568 19.000 -0.126 0.000 0.827 103 A HN 1.414 nan 8.150 nan 0.000 0.450 104 A N -0.299 122.475 122.820 -0.076 0.000 1.954 104 A HA -0.269 4.051 4.320 -0.001 0.000 0.222 104 A C 2.170 179.793 177.584 0.065 0.000 1.199 104 A CA 2.026 54.092 52.037 0.047 0.000 0.657 104 A CB -0.902 18.208 19.000 0.184 0.000 0.823 104 A HN 0.584 nan 8.150 nan 0.000 0.463 105 L N -0.870 120.300 121.223 -0.089 0.000 2.013 105 L HA -0.275 4.065 4.340 -0.001 0.000 0.212 105 L C 2.329 179.235 176.870 0.061 0.000 1.073 105 L CA 1.884 56.615 54.840 -0.182 0.000 0.753 105 L CB -0.896 41.010 42.059 -0.254 0.000 0.890 105 L HN 0.409 nan 8.230 nan 0.000 0.432 106 D N -0.390 120.024 120.400 0.024 0.000 2.077 106 D HA 0.010 4.650 4.640 -0.001 0.000 0.197 106 D C 0.990 177.335 176.300 0.074 0.000 0.983 106 D CA 1.551 55.579 54.000 0.046 0.000 0.841 106 D CB -0.195 40.611 40.800 0.009 0.000 0.992 106 D HN 0.367 nan 8.370 nan 0.000 0.450 107 G N -0.826 108.009 108.800 0.057 0.000 2.870 107 G HA2 0.513 4.473 3.960 -0.001 0.000 0.299 107 G HA3 0.513 4.473 3.960 -0.001 0.000 0.299 107 G C -2.791 172.144 174.900 0.058 0.000 1.324 107 G CA -0.875 44.261 45.100 0.061 0.000 0.808 107 G HN -0.108 nan 8.290 nan 0.000 0.535 108 P HA 0.372 nan 4.420 nan 0.000 0.268 108 P C -0.882 176.437 177.300 0.031 0.000 1.208 108 P CA -0.089 63.040 63.100 0.049 0.000 0.777 108 P CB 0.509 32.235 31.700 0.044 0.000 0.875 109 L N 3.399 124.640 121.223 0.030 0.000 2.334 109 L HA 0.508 4.847 4.340 -0.001 0.000 0.276 109 L C -1.972 174.915 176.870 0.028 0.000 1.014 109 L CA -1.821 53.010 54.840 -0.016 0.000 0.815 109 L CB 0.266 42.253 42.059 -0.119 0.000 1.268 109 L HN 0.323 nan 8.230 nan 0.000 0.428 110 P HA 0.121 nan 4.420 nan 0.000 0.271 110 P C -0.380 177.001 177.300 0.135 0.000 1.220 110 P CA -0.254 62.879 63.100 0.055 0.000 0.768 110 P CB 0.978 32.692 31.700 0.025 0.000 0.848 111 D N 1.090 121.594 120.400 0.174 0.000 2.239 111 D HA -0.196 4.443 4.640 -0.001 0.000 0.202 111 D C 1.902 178.351 176.300 0.247 0.000 0.993 111 D CA 2.225 56.359 54.000 0.224 0.000 0.874 111 D CB -0.518 40.325 40.800 0.072 0.000 0.922 111 D HN 0.559 nan 8.370 nan 0.000 0.464 112 T N -1.727 112.908 114.554 0.136 0.000 2.929 112 T HA -0.016 4.334 4.350 -0.001 0.000 0.271 112 T C 1.051 175.812 174.700 0.102 0.000 1.085 112 T CA 0.559 62.715 62.100 0.093 0.000 1.125 112 T CB -0.443 68.452 68.868 0.044 0.000 0.874 112 T HN 0.184 nan 8.240 nan 0.000 0.494 113 A N 3.841 126.715 122.820 0.090 0.000 2.555 113 A HA 0.421 4.740 4.320 -0.001 0.000 0.233 113 A C -1.462 176.155 177.584 0.055 0.000 1.060 113 A CA -1.138 50.869 52.037 -0.050 0.000 0.759 113 A CB -0.216 18.567 19.000 -0.361 0.000 0.995 113 A HN 0.444 nan 8.150 nan 0.000 0.506 114 P HA 0.066 nan 4.420 nan 0.000 0.271 114 P C -2.103 175.311 177.300 0.191 0.000 1.233 114 P CA -1.030 62.121 63.100 0.085 0.000 0.789 114 P CB 0.150 31.871 31.700 0.035 0.000 0.951 115 P HA -0.084 nan 4.420 nan 0.000 0.220 115 P C 1.709 179.141 177.300 0.219 0.000 1.152 115 P CA 0.710 63.942 63.100 0.220 0.000 0.812 115 P CB -0.100 31.645 31.700 0.076 0.000 0.792 116 I N 0.669 121.359 120.570 0.201 0.000 2.335 116 I HA -0.208 3.962 4.170 -0.001 0.000 0.251 116 I C 2.235 178.670 176.117 0.530 0.000 1.129 116 I CA 1.120 62.627 61.300 0.344 0.000 1.402 116 I CB -0.949 37.206 38.000 0.259 0.000 1.069 116 I HN -0.118 nan 8.210 nan 0.000 0.424 117 A N -0.453 122.536 122.820 0.283 0.000 1.840 117 A HA -0.198 4.122 4.320 -0.001 0.000 0.214 117 A C 2.297 179.972 177.584 0.153 0.000 1.198 117 A CA 1.604 53.736 52.037 0.159 0.000 0.608 117 A CB -1.070 17.893 19.000 -0.061 0.000 0.839 117 A HN 0.545 nan 8.150 nan 0.000 0.443 118 H N -0.348 118.816 119.070 0.156 0.000 2.289 118 H HA -0.175 4.380 4.556 -0.001 0.000 0.294 118 H C 2.480 177.899 175.328 0.151 0.000 1.095 118 H CA 1.690 57.806 56.048 0.114 0.000 1.256 118 H CB -0.938 28.856 29.762 0.054 0.000 1.359 118 H HN 0.501 nan 8.280 nan 0.000 0.487 119 G N 0.570 109.557 108.800 0.312 0.000 2.529 119 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.219 119 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.219 119 G C 1.745 176.859 174.900 0.357 0.000 1.177 119 G CA 0.977 46.279 45.100 0.337 0.000 0.773 119 G HN 0.405 nan 8.290 nan 0.000 0.573 120 F N 2.478 122.410 119.950 -0.029 0.000 2.095 120 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 120 F C 2.881 178.513 175.800 -0.279 0.000 1.104 120 F CA 1.644 59.258 58.000 -0.643 0.000 1.232 120 F CB -0.414 38.132 39.000 -0.757 0.000 0.987 120 F HN 0.256 nan 8.300 nan 0.000 0.475 121 A N -0.048 122.812 122.820 0.067 0.000 1.884 121 A HA -0.332 3.988 4.320 -0.001 0.000 0.219 121 A C 2.024 179.609 177.584 0.001 0.000 1.197 121 A CA 2.296 54.375 52.037 0.070 0.000 0.637 121 A CB -1.430 17.646 19.000 0.126 0.000 0.827 121 A HN 0.528 nan 8.150 nan 0.000 0.450 122 D N -0.149 120.294 120.400 0.072 0.000 2.104 122 D HA -0.157 4.483 4.640 -0.001 0.000 0.194 122 D C 1.797 178.067 176.300 -0.050 0.000 0.994 122 D CA 1.652 55.707 54.000 0.091 0.000 0.830 122 D CB -0.300 40.682 40.800 0.304 0.000 0.959 122 D HN 0.504 nan 8.370 nan 0.000 0.452 123 I N -0.072 120.405 120.570 -0.155 0.000 2.127 123 I HA -0.243 3.926 4.170 -0.001 0.000 0.241 123 I C 2.496 178.418 176.117 -0.325 0.000 1.075 123 I CA 1.116 62.210 61.300 -0.343 0.000 1.334 123 I CB -0.571 37.091 38.000 -0.564 0.000 1.040 123 I HN 0.329 nan 8.210 nan 0.000 0.405 124 W N 2.820 123.715 121.300 -0.674 0.000 2.350 124 W HA -0.248 4.412 4.660 -0.000 0.000 0.289 124 W C 2.694 179.063 176.519 -0.249 0.000 1.215 124 W CA 1.394 58.422 57.345 -0.527 0.000 1.236 124 W CB -0.184 28.862 29.460 -0.690 0.000 1.130 124 W HN 0.146 nan 8.180 nan 0.000 0.541 125 R N 0.736 121.045 120.500 -0.317 0.000 2.082 125 R HA -0.204 4.136 4.340 -0.001 0.000 0.228 125 R C 2.462 178.545 176.300 -0.361 0.000 1.140 125 R CA 2.172 58.069 56.100 -0.338 0.000 0.920 125 R CB -0.595 29.617 30.300 -0.146 0.000 0.828 125 R HN 0.075 nan 8.270 nan 0.000 0.430 126 R N -0.070 120.277 120.500 -0.256 0.000 2.103 126 R HA -0.141 4.199 4.340 -0.001 0.000 0.242 126 R C 2.500 178.638 176.300 -0.270 0.000 1.142 126 R CA 2.359 58.322 56.100 -0.228 0.000 0.960 126 R CB -0.766 29.422 30.300 -0.187 0.000 0.858 126 R HN 0.568 nan 8.270 nan 0.000 0.439 127 T N -1.537 112.838 114.554 -0.298 0.000 2.674 127 T HA -0.247 4.102 4.350 -0.001 0.000 0.265 127 T C 2.264 176.781 174.700 -0.305 0.000 1.039 127 T CA 1.402 63.353 62.100 -0.248 0.000 1.150 127 T CB -0.885 67.913 68.868 -0.115 0.000 0.864 127 T HN 0.497 nan 8.240 nan 0.000 0.427 128 c N 3.023 121.266 118.600 -0.596 0.000 2.464 128 c HA 0.163 4.733 4.570 -0.001 0.000 0.278 128 c C 1.389 175.270 174.090 -0.349 0.000 1.375 128 c CA -0.109 55.879 56.329 -0.569 0.000 1.761 128 c CB -1.648 40.093 42.510 -1.281 0.000 1.944 128 c HN 0.771 nan 8.230 nan 0.000 0.509 129 E N 0.176 120.174 120.200 -0.337 0.000 2.384 129 E HA 0.403 4.753 4.350 -0.001 0.000 0.266 129 E C 0.979 177.454 176.600 -0.208 0.000 1.012 129 E CA 0.331 56.591 56.400 -0.233 0.000 0.901 129 E CB 0.276 29.855 29.700 -0.201 0.000 0.967 129 E HN 0.680 nan 8.360 nan 0.000 0.435 130 G N 3.003 111.700 108.800 -0.171 0.000 2.175 130 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.244 130 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.244 130 G C 0.050 174.826 174.900 -0.208 0.000 0.982 130 G CA 0.235 45.234 45.100 -0.168 0.000 0.641 130 G HN 0.423 nan 8.290 nan 0.000 0.527 131 M N 1.730 121.193 119.600 -0.229 0.000 2.537 131 M HA 0.490 4.970 4.480 -0.001 0.000 0.324 131 M C 1.027 177.272 176.300 -0.092 0.000 1.187 131 M CA -0.369 54.756 55.300 -0.292 0.000 0.993 131 M CB 0.682 32.944 32.600 -0.564 0.000 1.666 131 M HN 0.511 nan 8.290 nan 0.000 0.461 132 T N -0.954 113.582 114.554 -0.029 0.000 2.934 132 T HA 0.131 4.481 4.350 -0.001 0.000 0.306 132 T C -2.035 172.749 174.700 0.139 0.000 1.042 132 T CA -0.878 61.263 62.100 0.068 0.000 1.145 132 T CB 0.186 69.128 68.868 0.125 0.000 0.982 132 T HN 0.385 nan 8.240 nan 0.000 0.544 133 P HA -0.169 nan 4.420 nan 0.000 0.216 133 P C 1.750 179.115 177.300 0.108 0.000 1.154 133 P CA 1.799 64.951 63.100 0.087 0.000 0.865 133 P CB -0.266 31.468 31.700 0.055 0.000 0.789 134 A N -0.786 122.111 122.820 0.129 0.000 1.908 134 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 134 A C 2.186 179.789 177.584 0.032 0.000 1.181 134 A CA 1.578 53.681 52.037 0.111 0.000 0.627 134 A CB -1.966 17.167 19.000 0.221 0.000 0.818 134 A HN 0.339 nan 8.150 nan 0.000 0.445 135 W N 0.603 121.853 121.300 -0.082 0.000 2.353 135 W HA -0.245 4.414 4.660 -0.000 0.000 0.319 135 W C 2.116 178.554 176.519 -0.135 0.000 1.207 135 W CA 2.013 59.237 57.345 -0.202 0.000 1.291 135 W CB -1.040 28.327 29.460 -0.156 0.000 1.159 135 W HN 0.404 nan 8.180 nan 0.000 0.478 136 c N 1.422 120.085 118.600 0.106 0.000 2.398 136 c HA -0.190 4.380 4.570 -0.001 0.000 0.276 136 c C 3.265 177.418 174.090 0.105 0.000 1.222 136 c CA 2.265 58.672 56.329 0.129 0.000 1.746 136 c CB -1.673 40.941 42.510 0.172 0.000 2.039 136 c HN 0.512 nan 8.230 nan 0.000 0.470 137 A N 0.289 123.120 122.820 0.018 0.000 1.865 137 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 137 A C 2.365 179.834 177.584 -0.193 0.000 1.191 137 A CA 1.922 53.943 52.037 -0.027 0.000 0.623 137 A CB -0.712 18.277 19.000 -0.017 0.000 0.826 137 A HN 0.616 nan 8.150 nan 0.000 0.444 138 R N -0.169 120.115 120.500 -0.361 0.000 2.096 138 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 138 R C 2.232 177.946 176.300 -0.976 0.000 1.127 138 R CA 1.838 57.586 56.100 -0.587 0.000 0.968 138 R CB -0.395 29.484 30.300 -0.702 0.000 0.861 138 R HN 0.512 nan 8.270 nan 0.000 0.440 139 S N 0.311 115.448 115.700 -0.937 0.000 2.387 139 S HA -0.037 4.433 4.470 -0.001 0.000 0.226 139 S C 1.923 176.261 174.600 -0.438 0.000 1.026 139 S CA 0.946 58.633 58.200 -0.855 0.000 0.972 139 S CB -0.020 62.786 63.200 -0.656 0.000 0.814 139 S HN 0.523 nan 8.310 nan 0.000 0.477 140 A N 2.014 124.692 122.820 -0.237 0.000 1.902 140 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 140 A C 2.014 179.529 177.584 -0.115 0.000 1.181 140 A CA 1.640 53.534 52.037 -0.237 0.000 0.623 140 A CB -0.591 18.315 19.000 -0.156 0.000 0.818 140 A HN 0.445 nan 8.150 nan 0.000 0.443 141 R N -0.663 119.733 120.500 -0.175 0.000 2.136 141 R HA -0.265 4.074 4.340 -0.001 0.000 0.242 141 R C 2.054 178.388 176.300 0.056 0.000 1.131 141 R CA 2.423 58.481 56.100 -0.071 0.000 0.937 141 R CB -0.671 29.551 30.300 -0.129 0.000 0.863 141 R HN 0.813 nan 8.270 nan 0.000 0.435 142 H N -1.894 117.117 119.070 -0.099 0.000 2.289 142 H HA -0.222 4.334 4.556 -0.001 0.000 0.296 142 H C 2.065 177.353 175.328 -0.067 0.000 1.091 142 H CA 1.494 57.465 56.048 -0.129 0.000 1.274 142 H CB -0.378 29.201 29.762 -0.304 0.000 1.364 142 H HN 0.409 nan 8.280 nan 0.000 0.490 143 W N 1.454 122.762 121.300 0.013 0.000 2.321 143 W HA -0.196 4.464 4.660 -0.001 0.000 0.306 143 W C 2.657 179.162 176.519 -0.025 0.000 1.217 143 W CA 0.477 57.758 57.345 -0.107 0.000 1.257 143 W CB 0.063 29.435 29.460 -0.148 0.000 1.145 143 W HN 0.118 nan 8.180 nan 0.000 0.509 144 R N -0.009 120.701 120.500 0.350 0.000 2.073 144 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 144 R C 1.655 178.117 176.300 0.271 0.000 1.134 144 R CA 1.413 57.718 56.100 0.342 0.000 0.952 144 R CB -1.272 29.140 30.300 0.187 0.000 0.850 144 R HN 0.361 nan 8.270 nan 0.000 0.433 145 N N 0.511 119.340 118.700 0.215 0.000 2.166 145 N HA -0.207 4.532 4.740 -0.001 0.000 0.186 145 N C 1.767 177.409 175.510 0.220 0.000 1.019 145 N CA 1.099 54.261 53.050 0.187 0.000 0.856 145 N CB -0.421 38.221 38.487 0.257 0.000 0.993 145 N HN 0.273 nan 8.380 nan 0.000 0.426 146 Y N 1.182 121.543 120.300 0.101 0.000 2.097 146 Y HA -0.184 4.365 4.550 -0.001 0.000 0.282 146 Y C 2.099 178.084 175.900 0.141 0.000 1.152 146 Y CA 1.529 59.678 58.100 0.082 0.000 1.136 146 Y CB -0.761 37.702 38.460 0.006 0.000 0.975 146 Y HN -0.085 nan 8.280 nan 0.000 0.498 147 F N 0.590 120.690 119.950 0.249 0.000 2.075 147 F HA -0.267 4.259 4.527 -0.001 0.000 0.297 147 F C 2.353 178.184 175.800 0.052 0.000 1.113 147 F CA 1.401 59.453 58.000 0.087 0.000 1.218 147 F CB -0.465 38.580 39.000 0.075 0.000 0.984 147 F HN 0.056 nan 8.300 nan 0.000 0.472 148 D N 0.175 120.712 120.400 0.227 0.000 2.182 148 D HA -0.149 4.491 4.640 -0.001 0.000 0.201 148 D C 2.399 178.713 176.300 0.022 0.000 0.986 148 D CA 1.397 55.455 54.000 0.097 0.000 0.847 148 D CB -0.907 39.916 40.800 0.038 0.000 0.942 148 D HN 0.378 nan 8.370 nan 0.000 0.467 149 G N 0.026 108.823 108.800 -0.006 0.000 2.446 149 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.217 149 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.217 149 G C 1.454 176.278 174.900 -0.126 0.000 1.168 149 G CA 0.552 45.603 45.100 -0.081 0.000 0.771 149 G HN 0.259 nan 8.290 nan 0.000 0.551 150 Y N 0.580 120.747 120.300 -0.222 0.000 2.224 150 Y HA -0.097 4.453 4.550 -0.001 0.000 0.289 150 Y C 3.079 178.879 175.900 -0.166 0.000 1.146 150 Y CA 1.020 58.953 58.100 -0.279 0.000 1.182 150 Y CB -0.393 37.802 38.460 -0.443 0.000 0.983 150 Y HN 0.060 nan 8.280 nan 0.000 0.524 151 V N -0.074 119.877 119.914 0.060 0.000 2.358 151 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 151 V C 1.834 177.938 176.094 0.017 0.000 1.047 151 V CA 2.030 64.362 62.300 0.054 0.000 1.035 151 V CB -0.546 31.319 31.823 0.070 0.000 0.658 151 V HN 0.366 nan 8.190 nan 0.000 0.452 152 D N -0.015 120.375 120.400 -0.017 0.000 2.097 152 D HA -0.189 4.451 4.640 -0.001 0.000 0.197 152 D C 2.132 178.411 176.300 -0.035 0.000 0.984 152 D CA 1.434 55.419 54.000 -0.025 0.000 0.826 152 D CB -0.211 40.554 40.800 -0.058 0.000 0.973 152 D HN 0.505 nan 8.370 nan 0.000 0.460 153 E N 1.058 121.204 120.200 -0.089 0.000 2.171 153 E HA -0.153 4.197 4.350 -0.001 0.000 0.197 153 E C 1.582 178.146 176.600 -0.060 0.000 0.997 153 E CA 1.198 57.528 56.400 -0.117 0.000 0.810 153 E CB -0.235 29.301 29.700 -0.272 0.000 0.738 153 E HN 0.191 nan 8.360 nan 0.000 0.467 154 A N 0.159 122.963 122.820 -0.027 0.000 2.263 154 A HA -0.053 4.267 4.320 -0.001 0.000 0.205 154 A C 1.062 178.682 177.584 0.059 0.000 1.226 154 A CA 0.680 52.733 52.037 0.027 0.000 0.810 154 A CB -0.246 18.791 19.000 0.061 0.000 0.784 154 A HN 0.102 nan 8.150 nan 0.000 0.486 155 E N -0.348 119.891 120.200 0.064 0.000 2.370 155 E HA 0.072 4.421 4.350 -0.001 0.000 0.194 155 E C 1.521 178.181 176.600 0.099 0.000 1.057 155 E CA 0.545 57.026 56.400 0.134 0.000 1.011 155 E CB -0.042 29.743 29.700 0.142 0.000 1.132 155 E HN 0.658 nan 8.360 nan 0.000 0.450 156 S N -0.558 115.169 115.700 0.046 0.000 2.470 156 S HA -0.062 4.408 4.470 -0.001 0.000 0.225 156 S C 1.992 176.610 174.600 0.031 0.000 1.006 156 S CA -0.075 58.132 58.200 0.012 0.000 0.934 156 S CB 0.055 63.253 63.200 -0.003 0.000 0.778 156 S HN 0.182 nan 8.310 nan 0.000 0.517 157 R N 1.239 121.766 120.500 0.045 0.000 2.097 157 R HA -0.034 4.306 4.340 -0.001 0.000 0.236 157 R C 0.403 176.708 176.300 0.007 0.000 1.135 157 R CA 1.002 57.108 56.100 0.009 0.000 0.934 157 R CB -1.136 29.160 30.300 -0.007 0.000 0.846 157 R HN 0.432 nan 8.270 nan 0.000 0.431 158 F N -0.330 119.645 119.950 0.041 0.000 2.480 158 F HA -0.044 4.483 4.527 -0.001 0.000 0.319 158 F C 1.651 177.512 175.800 0.101 0.000 1.230 158 F CA -0.118 57.933 58.000 0.085 0.000 1.285 158 F CB -0.050 39.004 39.000 0.090 0.000 1.208 158 F HN 0.178 nan 8.300 nan 0.000 0.579 159 W N 2.302 123.836 121.300 0.389 0.000 2.325 159 W HA -0.268 4.392 4.660 -0.001 0.000 0.299 159 W C 2.003 178.610 176.519 0.147 0.000 1.215 159 W CA 1.829 59.291 57.345 0.195 0.000 1.244 159 W CB -0.553 29.011 29.460 0.174 0.000 1.140 159 W HN 0.514 nan 8.180 nan 0.000 0.523 160 N N 0.699 119.499 118.700 0.166 0.000 1.763 160 N HA -0.466 4.274 4.740 -0.001 0.000 0.135 160 N C 1.710 177.026 175.510 -0.324 0.000 0.598 160 N CA 3.254 56.258 53.050 -0.077 0.000 0.814 160 N CB -1.430 37.093 38.487 0.061 0.000 0.800 160 N HN 0.349 nan 8.380 nan 0.000 1.264 161 A N 1.482 124.198 122.820 -0.174 0.000 2.349 161 A HA -0.265 4.055 4.320 -0.001 0.000 0.298 161 A C -1.538 175.903 177.584 -0.238 0.000 4.354 161 A CA 2.587 54.516 52.037 -0.180 0.000 1.012 161 A CB -2.832 16.065 19.000 -0.173 0.000 0.485 161 A HN 0.547 nan 8.150 nan 0.000 0.412 162 P HA 0.077 nan 4.420 nan 0.000 0.238 162 P C -0.146 177.026 177.300 -0.214 0.000 1.090 162 P CA 0.470 63.391 63.100 -0.297 0.000 0.944 162 P CB -0.926 30.533 31.700 -0.400 0.000 0.881 163 C N 4.085 123.312 119.300 -0.122 0.000 2.520 163 C HA 0.204 4.663 4.460 -0.001 0.000 0.376 163 C C 0.774 175.739 174.990 -0.041 0.000 1.268 163 C CA 0.019 59.009 59.018 -0.047 0.000 2.414 163 C CB 0.193 27.957 27.740 0.040 0.000 2.521 163 C HN 0.519 nan 8.230 nan 0.000 0.618 164 D N 1.493 121.889 120.400 -0.007 0.000 2.441 164 D HA 0.097 4.736 4.640 -0.001 0.000 0.287 164 D C -0.257 176.060 176.300 0.029 0.000 1.198 164 D CA 0.103 54.103 54.000 -0.001 0.000 0.894 164 D CB 0.836 41.633 40.800 -0.005 0.000 1.070 164 D HN 0.417 nan 8.370 nan 0.000 0.499 165 S N 0.700 116.435 115.700 0.059 0.000 3.455 165 S HA 0.259 4.729 4.470 -0.001 0.000 0.288 165 S C 1.306 175.959 174.600 0.088 0.000 1.231 165 S CA -0.427 57.832 58.200 0.098 0.000 1.031 165 S CB -0.194 63.113 63.200 0.178 0.000 1.570 165 S HN 0.414 nan 8.310 nan 0.000 0.519 166 A N 3.564 126.416 122.820 0.053 0.000 2.169 166 A HA 0.566 4.886 4.320 -0.001 0.000 0.212 166 A C 1.582 179.201 177.584 0.058 0.000 1.153 166 A CA 0.906 52.967 52.037 0.040 0.000 0.756 166 A CB -0.270 18.731 19.000 0.001 0.000 0.813 166 A HN 1.252 nan 8.150 nan 0.000 0.471 167 A N -2.969 119.889 122.820 0.064 0.000 2.665 167 A HA 0.179 4.498 4.320 -0.001 0.000 0.166 167 A C 1.271 178.899 177.584 0.074 0.000 1.431 167 A CA 0.854 52.928 52.037 0.061 0.000 1.883 167 A CB -0.607 18.415 19.000 0.035 0.000 1.829 167 A HN 0.111 nan 8.150 nan 0.000 0.825 168 Q N -1.226 118.609 119.800 0.057 0.000 2.669 168 Q HA -0.440 3.899 4.340 -0.001 0.000 0.241 168 Q C 1.636 177.690 176.000 0.091 0.000 1.160 168 Q CA 2.926 58.766 55.803 0.061 0.000 1.028 168 Q CB -1.087 27.686 28.738 0.059 0.000 0.923 168 Q HN 0.900 nan 8.270 nan 0.000 0.585 169 Y N 1.018 121.314 120.300 -0.006 0.000 2.102 169 Y HA -0.267 4.282 4.550 -0.000 0.000 0.280 169 Y C 2.082 177.979 175.900 -0.006 0.000 1.178 169 Y CA 2.236 60.330 58.100 -0.011 0.000 1.146 169 Y CB -0.667 37.789 38.460 -0.007 0.000 0.968 169 Y HN 0.199 nan 8.280 nan 0.000 0.504 170 L N -0.264 120.899 121.223 -0.100 0.000 2.013 170 L HA -0.298 4.042 4.340 -0.001 0.000 0.212 170 L C 2.763 179.540 176.870 -0.155 0.000 1.073 170 L CA 1.468 56.191 54.840 -0.196 0.000 0.753 170 L CB -1.190 40.831 42.059 -0.064 0.000 0.890 170 L HN 0.352 nan 8.230 nan 0.000 0.432 171 A N -0.993 121.792 122.820 -0.059 0.000 2.139 171 A HA -0.267 4.053 4.320 -0.001 0.000 0.221 171 A C 2.231 179.845 177.584 0.050 0.000 1.159 171 A CA 2.193 54.231 52.037 0.002 0.000 0.662 171 A CB -0.436 18.575 19.000 0.018 0.000 0.796 171 A HN 0.540 nan 8.150 nan 0.000 0.463 172 M N -2.733 116.844 119.600 -0.039 0.000 2.906 172 M HA 0.138 4.618 4.480 -0.001 0.000 0.252 172 M C 1.992 178.238 176.300 -0.091 0.000 1.359 172 M CA 0.418 55.703 55.300 -0.026 0.000 1.239 172 M CB 0.096 32.659 32.600 -0.062 0.000 1.229 172 M HN 0.206 nan 8.290 nan 0.000 0.547 173 R N 1.135 121.437 120.500 -0.329 0.000 2.241 173 R HA -0.036 4.304 4.340 -0.001 0.000 0.224 173 R C 1.729 177.870 176.300 -0.264 0.000 1.101 173 R CA 1.079 56.935 56.100 -0.408 0.000 0.995 173 R CB -0.698 29.073 30.300 -0.882 0.000 0.870 173 R HN 0.463 nan 8.270 nan 0.000 0.463 174 R N -1.288 119.072 120.500 -0.233 0.000 2.285 174 R HA -0.089 4.251 4.340 -0.001 0.000 0.213 174 R C 1.033 177.083 176.300 -0.415 0.000 1.068 174 R CA 1.098 57.012 56.100 -0.310 0.000 1.004 174 R CB -0.001 30.084 30.300 -0.357 0.000 0.873 174 R HN 0.403 nan 8.270 nan 0.000 0.467 175 H N -2.382 116.622 119.070 -0.110 0.000 2.545 175 H HA 0.065 4.621 4.556 -0.001 0.000 0.283 175 H C 2.057 177.380 175.328 -0.008 0.000 0.997 175 H CA 1.278 57.298 56.048 -0.047 0.000 1.269 175 H CB 0.207 29.941 29.762 -0.048 0.000 1.451 175 H HN 0.125 nan 8.280 nan 0.000 0.508 176 T N -0.355 114.189 114.554 -0.017 0.000 2.904 176 T HA -0.123 4.227 4.350 -0.001 0.000 0.267 176 T C 1.997 176.739 174.700 0.070 0.000 1.059 176 T CA 0.859 62.870 62.100 -0.150 0.000 1.137 176 T CB -0.311 68.289 68.868 -0.446 0.000 0.879 176 T HN 0.141 nan 8.240 nan 0.000 0.467 177 I N 2.620 123.185 120.570 -0.008 0.000 2.530 177 I HA 0.091 4.261 4.170 -0.001 0.000 0.257 177 I C 1.935 178.021 176.117 -0.051 0.000 1.179 177 I CA 0.635 61.916 61.300 -0.032 0.000 1.440 177 I CB -1.203 36.744 38.000 -0.088 0.000 1.087 177 I HN 0.601 nan 8.210 nan 0.000 0.440 178 G N -0.636 108.201 108.800 0.061 0.000 2.203 178 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.263 178 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.263 178 G C 1.125 175.856 174.900 -0.282 0.000 1.012 178 G CA 0.567 45.587 45.100 -0.133 0.000 0.749 178 G HN 0.374 nan 8.290 nan 0.000 0.512 179 V N -0.477 119.301 119.914 -0.226 0.000 2.407 179 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 179 V C 2.779 178.727 176.094 -0.243 0.000 1.055 179 V CA 2.862 65.012 62.300 -0.249 0.000 1.049 179 V CB -0.174 31.529 31.823 -0.201 0.000 0.662 179 V HN 0.574 nan 8.190 nan 0.000 0.455 180 Q N 0.385 120.035 119.800 -0.250 0.000 2.020 180 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 180 Q C -0.061 175.792 176.000 -0.246 0.000 0.982 180 Q CA 2.335 57.982 55.803 -0.260 0.000 0.838 180 Q CB -1.554 26.940 28.738 -0.406 0.000 0.899 180 Q HN 0.430 nan 8.270 nan 0.000 0.423 181 P HA -0.117 nan 4.420 nan 0.000 0.217 181 P C 0.909 178.101 177.300 -0.179 0.000 1.148 181 P CA 1.957 64.719 63.100 -0.564 0.000 0.828 181 P CB -0.161 30.741 31.700 -1.329 0.000 0.783 182 T N -0.958 113.549 114.554 -0.078 0.000 2.701 182 T HA -0.102 4.247 4.350 -0.001 0.000 0.263 182 T C 1.854 176.585 174.700 0.050 0.000 1.040 182 T CA 1.353 63.467 62.100 0.024 0.000 1.147 182 T CB -1.160 67.544 68.868 -0.273 0.000 0.865 182 T HN -0.107 nan 8.240 nan 0.000 0.426 183 V N 2.512 122.393 119.914 -0.055 0.000 2.287 183 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 183 V C 2.438 178.607 176.094 0.126 0.000 1.053 183 V CA 1.805 64.114 62.300 0.014 0.000 1.027 183 V CB -0.707 31.093 31.823 -0.038 0.000 0.646 183 V HN 0.447 nan 8.190 nan 0.000 0.447 184 D N 0.043 120.524 120.400 0.134 0.000 2.133 184 D HA -0.191 4.448 4.640 -0.001 0.000 0.192 184 D C 2.165 178.636 176.300 0.285 0.000 1.001 184 D CA 1.229 55.400 54.000 0.285 0.000 0.844 184 D CB -0.370 40.469 40.800 0.066 0.000 0.944 184 D HN 0.239 nan 8.370 nan 0.000 0.447 185 L N 1.124 122.409 121.223 0.104 0.000 2.081 185 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 185 L C 2.338 179.030 176.870 -0.296 0.000 1.080 185 L CA 1.639 56.419 54.840 -0.100 0.000 0.754 185 L CB -1.120 40.848 42.059 -0.151 0.000 0.893 185 L HN -0.069 nan 8.230 nan 0.000 0.433 186 A N -0.332 122.421 122.820 -0.111 0.000 1.873 186 A HA -0.287 4.033 4.320 -0.001 0.000 0.218 186 A C 2.116 179.673 177.584 -0.045 0.000 1.193 186 A CA 2.020 54.094 52.037 0.062 0.000 0.629 186 A CB -0.658 18.508 19.000 0.276 0.000 0.826 186 A HN 0.566 nan 8.150 nan 0.000 0.447 187 E N -1.192 118.881 120.200 -0.211 0.000 2.021 187 E HA -0.297 4.053 4.350 -0.001 0.000 0.200 187 E C 2.327 178.547 176.600 -0.633 0.000 1.015 187 E CA 1.711 57.686 56.400 -0.709 0.000 0.824 187 E CB -0.198 29.171 29.700 -0.553 0.000 0.762 187 E HN 0.517 nan 8.360 nan 0.000 0.454 188 R N 1.093 121.298 120.500 -0.492 0.000 2.094 188 R HA -0.179 4.161 4.340 -0.001 0.000 0.239 188 R C 2.014 178.132 176.300 -0.304 0.000 1.137 188 R CA 2.054 57.894 56.100 -0.434 0.000 0.943 188 R CB -0.932 29.196 30.300 -0.286 0.000 0.850 188 R HN 0.174 nan 8.270 nan 0.000 0.433 189 A N -0.827 121.823 122.820 -0.283 0.000 2.024 189 A HA -0.040 4.280 4.320 -0.001 0.000 0.220 189 A C 2.152 179.673 177.584 -0.106 0.000 1.164 189 A CA 1.673 53.551 52.037 -0.265 0.000 0.643 189 A CB -0.989 17.730 19.000 -0.469 0.000 0.806 189 A HN 0.581 nan 8.150 nan 0.000 0.451 190 G N -3.071 105.781 108.800 0.085 0.000 3.126 190 G HA2 0.281 4.241 3.960 -0.001 0.000 0.224 190 G HA3 0.281 4.241 3.960 -0.001 0.000 0.224 190 G C 0.761 175.810 174.900 0.248 0.000 1.142 190 G CA 0.342 45.673 45.100 0.386 0.000 0.759 190 G HN 0.266 nan 8.290 nan 0.000 0.550 191 R N -1.620 118.862 120.500 -0.030 0.000 3.977 191 R HA -0.203 4.137 4.340 -0.001 0.000 0.428 191 R C 0.073 176.348 176.300 -0.041 0.000 1.079 191 R CA 1.266 57.322 56.100 -0.074 0.000 1.269 191 R CB -2.965 27.330 30.300 -0.007 0.000 1.856 191 R HN 0.719 nan 8.270 nan 0.000 0.551 192 F N 0.374 120.255 119.950 -0.116 0.000 2.469 192 F HA 0.696 5.223 4.527 -0.001 0.000 0.332 192 F C -0.093 175.624 175.800 -0.140 0.000 1.103 192 F CA -1.157 56.785 58.000 -0.097 0.000 0.979 192 F CB 1.365 40.347 39.000 -0.030 0.000 1.137 192 F HN -0.149 nan 8.300 nan 0.000 0.463 193 E N 3.748 123.882 120.200 -0.110 0.000 2.129 193 E HA 0.345 4.694 4.350 -0.001 0.000 0.268 193 E C -0.978 175.679 176.600 0.095 0.000 0.900 193 E CA -1.192 55.113 56.400 -0.159 0.000 0.755 193 E CB 2.567 32.194 29.700 -0.121 0.000 1.117 193 E HN 0.709 nan 8.360 nan 0.000 0.410 194 V N 5.403 125.379 119.914 0.105 0.000 2.655 194 V HA 0.102 4.221 4.120 -0.001 0.000 0.300 194 V C -2.044 174.116 176.094 0.110 0.000 1.044 194 V CA -1.556 60.790 62.300 0.077 0.000 1.095 194 V CB 0.570 32.226 31.823 -0.279 0.000 0.952 194 V HN 0.578 nan 8.190 nan 0.000 0.485 195 P HA 0.016 nan 4.420 nan 0.000 0.261 195 P C -0.030 177.375 177.300 0.174 0.000 1.183 195 P CA 0.227 63.360 63.100 0.055 0.000 0.761 195 P CB 0.329 32.020 31.700 -0.015 0.000 0.785 196 H N 3.643 122.705 119.070 -0.013 0.000 2.489 196 H HA -0.125 4.431 4.556 -0.000 0.000 0.295 196 H C 1.959 177.296 175.328 0.015 0.000 1.082 196 H CA 1.217 57.277 56.048 0.020 0.000 1.295 196 H CB -0.397 29.369 29.762 0.006 0.000 1.380 196 H HN 0.424 nan 8.280 nan 0.000 0.548 197 R N 0.765 121.293 120.500 0.047 0.000 2.070 197 R HA -0.084 4.256 4.340 -0.001 0.000 0.232 197 R C 2.486 178.494 176.300 -0.488 0.000 1.138 197 R CA 1.562 57.587 56.100 -0.125 0.000 0.936 197 R CB -1.654 28.599 30.300 -0.079 0.000 0.839 197 R HN 0.475 nan 8.270 nan 0.000 0.429 198 V N -0.709 118.908 119.914 -0.495 0.000 2.427 198 V HA -0.159 3.961 4.120 -0.001 0.000 0.248 198 V C 2.269 178.219 176.094 -0.239 0.000 1.051 198 V CA 1.614 63.608 62.300 -0.510 0.000 1.048 198 V CB -1.001 30.660 31.823 -0.269 0.000 0.666 198 V HN 0.108 nan 8.190 nan 0.000 0.456 199 F N 2.693 122.510 119.950 -0.220 0.000 2.120 199 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 199 F C 1.904 177.648 175.800 -0.094 0.000 1.095 199 F CA 2.399 60.304 58.000 -0.159 0.000 1.249 199 F CB -0.391 38.522 39.000 -0.145 0.000 0.995 199 F HN 0.265 nan 8.300 nan 0.000 0.480 200 D N 0.423 120.803 120.400 -0.034 0.000 2.325 200 D HA 0.039 4.679 4.640 -0.001 0.000 0.234 200 D C 0.725 176.984 176.300 -0.068 0.000 1.122 200 D CA 0.522 54.487 54.000 -0.059 0.000 0.850 200 D CB -0.357 40.505 40.800 0.102 0.000 0.921 200 D HN 0.260 nan 8.370 nan 0.000 0.513 201 S N -0.466 115.154 115.700 -0.133 0.000 2.601 201 S HA 0.454 4.924 4.470 -0.001 0.000 0.271 201 S C 1.506 176.092 174.600 -0.023 0.000 1.305 201 S CA -0.304 57.887 58.200 -0.015 0.000 1.022 201 S CB 2.312 65.477 63.200 -0.058 0.000 0.940 201 S HN 0.056 nan 8.310 nan 0.000 0.525 202 A N 2.552 125.394 122.820 0.037 0.000 1.883 202 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 202 A C 2.165 179.739 177.584 -0.016 0.000 1.186 202 A CA 1.890 53.930 52.037 0.005 0.000 0.624 202 A CB -1.489 17.525 19.000 0.024 0.000 0.822 202 A HN 0.860 nan 8.150 nan 0.000 0.444 203 V N -0.535 119.380 119.914 0.002 0.000 2.220 203 V HA -0.335 3.785 4.120 -0.001 0.000 0.246 203 V C 2.558 178.633 176.094 -0.032 0.000 1.049 203 V CA 2.517 64.809 62.300 -0.012 0.000 1.003 203 V CB -0.771 31.055 31.823 0.004 0.000 0.634 203 V HN 0.657 nan 8.190 nan 0.000 0.444 204 M N 0.497 120.068 119.600 -0.047 0.000 2.144 204 M HA -0.176 4.303 4.480 -0.001 0.000 0.260 204 M C 2.214 178.454 176.300 -0.099 0.000 1.067 204 M CA 1.964 57.232 55.300 -0.053 0.000 1.095 204 M CB -0.932 31.600 32.600 -0.112 0.000 1.365 204 M HN 0.360 nan 8.290 nan 0.000 0.406 205 S N 0.452 116.062 115.700 -0.150 0.000 2.344 205 S HA -0.095 4.374 4.470 -0.001 0.000 0.217 205 S C 2.053 176.602 174.600 -0.086 0.000 1.033 205 S CA 1.508 59.609 58.200 -0.165 0.000 1.017 205 S CB -1.027 62.087 63.200 -0.143 0.000 0.941 205 S HN 0.706 nan 8.310 nan 0.000 0.430 206 A N 1.496 124.285 122.820 -0.051 0.000 1.958 206 A HA -0.202 4.118 4.320 -0.001 0.000 0.221 206 A C 2.171 179.763 177.584 0.013 0.000 1.178 206 A CA 1.899 53.923 52.037 -0.021 0.000 0.642 206 A CB -0.748 18.244 19.000 -0.014 0.000 0.816 206 A HN 0.498 nan 8.150 nan 0.000 0.453 207 M N -0.979 118.639 119.600 0.030 0.000 2.067 207 M HA -0.104 4.375 4.480 -0.001 0.000 0.260 207 M C 2.179 178.550 176.300 0.119 0.000 1.069 207 M CA 1.528 56.910 55.300 0.137 0.000 1.117 207 M CB -0.490 32.199 32.600 0.147 0.000 1.334 207 M HN 0.387 nan 8.290 nan 0.000 0.407 208 L N -0.279 120.965 121.223 0.036 0.000 2.079 208 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 208 L C 2.756 179.591 176.870 -0.058 0.000 1.081 208 L CA 1.320 56.149 54.840 -0.019 0.000 0.752 208 L CB -0.763 41.253 42.059 -0.072 0.000 0.896 208 L HN 0.467 nan 8.230 nan 0.000 0.433 209 Q N 0.702 120.466 119.800 -0.059 0.000 2.061 209 Q HA -0.236 4.104 4.340 -0.001 0.000 0.204 209 Q C 2.339 178.308 176.000 -0.051 0.000 0.984 209 Q CA 1.860 57.620 55.803 -0.072 0.000 0.846 209 Q CB -0.103 28.600 28.738 -0.058 0.000 0.902 209 Q HN 0.546 nan 8.270 nan 0.000 0.421 210 I N 0.852 121.417 120.570 -0.008 0.000 2.163 210 I HA -0.308 3.862 4.170 -0.001 0.000 0.243 210 I C 2.538 178.627 176.117 -0.046 0.000 1.085 210 I CA 1.105 62.406 61.300 0.002 0.000 1.347 210 I CB -0.609 37.442 38.000 0.085 0.000 1.044 210 I HN 0.235 nan 8.210 nan 0.000 0.408 211 A N 0.448 123.233 122.820 -0.058 0.000 1.948 211 A HA -0.182 4.137 4.320 -0.001 0.000 0.220 211 A C 2.407 179.929 177.584 -0.103 0.000 1.177 211 A CA 2.157 54.128 52.037 -0.110 0.000 0.636 211 A CB -0.933 18.003 19.000 -0.107 0.000 0.815 211 A HN 0.291 nan 8.150 nan 0.000 0.449 212 V N 0.321 120.173 119.914 -0.103 0.000 2.273 212 V HA -0.188 3.932 4.120 -0.001 0.000 0.242 212 V C 2.191 178.231 176.094 -0.090 0.000 1.035 212 V CA 1.967 64.198 62.300 -0.115 0.000 1.013 212 V CB -0.926 30.807 31.823 -0.150 0.000 0.652 212 V HN 0.487 nan 8.190 nan 0.000 0.452 213 D N 0.505 120.857 120.400 -0.081 0.000 2.157 213 D HA -0.187 4.453 4.640 -0.001 0.000 0.191 213 D C 2.159 178.429 176.300 -0.051 0.000 1.004 213 D CA 1.680 55.645 54.000 -0.059 0.000 0.854 213 D CB -0.594 40.182 40.800 -0.039 0.000 0.936 213 D HN 0.313 nan 8.370 nan 0.000 0.446 214 V N 1.506 121.380 119.914 -0.067 0.000 2.255 214 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 214 V C 2.113 178.172 176.094 -0.059 0.000 1.051 214 V CA 1.791 64.035 62.300 -0.093 0.000 1.018 214 V CB -0.570 31.180 31.823 -0.122 0.000 0.641 214 V HN 0.254 nan 8.190 nan 0.000 0.445 215 N N -0.066 118.626 118.700 -0.014 0.000 2.120 215 N HA -0.185 4.555 4.740 -0.001 0.000 0.188 215 N C 1.843 177.395 175.510 0.070 0.000 1.024 215 N CA 1.335 54.432 53.050 0.079 0.000 0.852 215 N CB -0.234 38.297 38.487 0.072 0.000 1.003 215 N HN 0.297 nan 8.380 nan 0.000 0.424 216 L N 2.222 123.450 121.223 0.008 0.000 1.971 216 L HA -0.165 4.175 4.340 -0.001 0.000 0.215 216 L C 2.029 178.922 176.870 0.039 0.000 1.072 216 L CA 1.521 56.363 54.840 0.003 0.000 0.758 216 L CB -1.095 40.931 42.059 -0.055 0.000 0.889 216 L HN 0.176 nan 8.230 nan 0.000 0.433 217 L N -1.400 119.834 121.223 0.018 0.000 1.989 217 L HA -0.272 4.068 4.340 -0.001 0.000 0.211 217 L C 2.635 179.507 176.870 0.005 0.000 1.071 217 L CA 1.490 56.348 54.840 0.030 0.000 0.749 217 L CB -0.682 41.377 42.059 0.000 0.000 0.890 217 L HN 0.320 nan 8.230 nan 0.000 0.431 218 L N -0.473 120.710 121.223 -0.066 0.000 1.990 218 L HA -0.286 4.054 4.340 -0.001 0.000 0.213 218 L C 2.649 179.429 176.870 -0.149 0.000 1.072 218 L CA 1.121 55.900 54.840 -0.102 0.000 0.755 218 L CB -0.708 41.315 42.059 -0.060 0.000 0.889 218 L HN 0.351 nan 8.230 nan 0.000 0.432 219 L N 0.196 121.334 121.223 -0.143 0.000 2.043 219 L HA -0.285 4.054 4.340 -0.001 0.000 0.212 219 L C 1.847 178.700 176.870 -0.028 0.000 1.075 219 L CA 2.243 57.001 54.840 -0.137 0.000 0.752 219 L CB -0.943 41.170 42.059 0.090 0.000 0.891 219 L HN 0.329 nan 8.230 nan 0.000 0.432 220 D N -0.304 120.118 120.400 0.036 0.000 2.350 220 D HA -0.072 4.568 4.640 -0.001 0.000 0.216 220 D C 2.142 178.465 176.300 0.039 0.000 0.968 220 D CA 0.761 54.798 54.000 0.061 0.000 0.894 220 D CB 0.108 40.973 40.800 0.109 0.000 0.909 220 D HN 0.458 nan 8.370 nan 0.000 0.520 221 I N -0.402 120.188 120.570 0.033 0.000 3.265 221 I HA 0.031 4.201 4.170 -0.001 0.000 0.282 221 I C 2.093 178.224 176.117 0.022 0.000 1.207 221 I CA 0.136 61.468 61.300 0.053 0.000 1.449 221 I CB 0.246 38.327 38.000 0.135 0.000 1.121 221 I HN -0.084 nan 8.210 nan 0.000 0.442 222 A N 0.652 123.455 122.820 -0.029 0.000 1.874 222 A HA -0.128 4.192 4.320 -0.001 0.000 0.214 222 A C 2.156 179.736 177.584 -0.006 0.000 1.189 222 A CA 1.672 53.681 52.037 -0.047 0.000 0.615 222 A CB -0.523 18.383 19.000 -0.156 0.000 0.830 222 A HN 0.430 nan 8.150 nan 0.000 0.443 223 S N -0.459 115.250 115.700 0.014 0.000 2.660 223 S HA 0.170 4.640 4.470 -0.001 0.000 0.227 223 S C 1.337 175.955 174.600 0.030 0.000 0.948 223 S CA 0.382 58.606 58.200 0.041 0.000 0.948 223 S CB -0.195 63.051 63.200 0.076 0.000 0.779 223 S HN 0.349 nan 8.310 nan 0.000 0.487 224 L N 2.493 123.727 121.223 0.019 0.000 1.990 224 L HA -0.133 4.206 4.340 -0.001 0.000 0.213 224 L C 2.313 179.189 176.870 0.010 0.000 1.072 224 L CA 2.068 56.915 54.840 0.012 0.000 0.755 224 L CB -0.747 41.318 42.059 0.010 0.000 0.889 224 L HN 0.147 nan 8.230 nan 0.000 0.432 225 E N 0.296 120.501 120.200 0.010 0.000 2.033 225 E HA -0.269 4.081 4.350 -0.001 0.000 0.199 225 E C 2.127 178.735 176.600 0.013 0.000 1.011 225 E CA 1.809 58.214 56.400 0.008 0.000 0.815 225 E CB -0.548 29.155 29.700 0.006 0.000 0.755 225 E HN 0.455 nan 8.360 nan 0.000 0.451 226 K N 1.244 121.658 120.400 0.022 0.000 2.063 226 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 226 K C 2.115 178.730 176.600 0.026 0.000 1.048 226 K CA 1.364 57.669 56.287 0.029 0.000 0.928 226 K CB -0.258 32.269 32.500 0.045 0.000 0.713 226 K HN 0.276 nan 8.250 nan 0.000 0.442 227 E N 0.570 120.785 120.200 0.024 0.000 2.106 227 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 227 E C 1.879 178.480 176.600 0.002 0.000 0.984 227 E CA 1.303 57.712 56.400 0.015 0.000 0.806 227 E CB -0.059 29.647 29.700 0.011 0.000 0.750 227 E HN 0.619 nan 8.360 nan 0.000 0.458 228 E N 0.929 121.129 120.200 0.000 0.000 2.230 228 E HA 0.015 4.365 4.350 -0.001 0.000 0.192 228 E C 1.737 178.337 176.600 0.001 0.000 0.987 228 E CA 0.679 57.077 56.400 -0.004 0.000 0.841 228 E CB -0.021 29.676 29.700 -0.005 0.000 0.783 228 E HN 0.101 nan 8.360 nan 0.000 0.481 229 A N 1.238 124.061 122.820 0.006 0.000 2.255 229 A HA 0.053 4.373 4.320 -0.001 0.000 0.206 229 A C 0.686 178.277 177.584 0.010 0.000 1.193 229 A CA 0.052 52.094 52.037 0.009 0.000 0.794 229 A CB -0.254 18.753 19.000 0.012 0.000 0.794 229 A HN 0.115 nan 8.150 nan 0.000 0.481 230 R N -3.151 117.354 120.500 0.008 0.000 2.962 230 R HA 0.437 4.777 4.340 -0.001 0.000 0.256 230 R C 0.399 176.700 176.300 0.002 0.000 1.199 230 R CA -0.399 55.706 56.100 0.009 0.000 1.012 230 R CB 0.421 30.730 30.300 0.015 0.000 1.289 230 R HN 0.076 nan 8.270 nan 0.000 0.462 231 G N 0.922 109.723 108.800 0.001 0.000 3.530 231 G HA2 0.019 3.979 3.960 -0.001 0.000 0.269 231 G HA3 0.019 3.979 3.960 -0.001 0.000 0.269 231 G C -0.219 174.670 174.900 -0.018 0.000 1.314 231 G CA 0.067 45.163 45.100 -0.007 0.000 1.441 231 G HN 0.245 nan 8.290 nan 0.000 0.595 232 E N 0.032 120.220 120.200 -0.020 0.000 2.152 232 E HA 0.321 4.670 4.350 -0.001 0.000 0.285 232 E C 1.165 177.729 176.600 -0.059 0.000 1.043 232 E CA -0.238 56.141 56.400 -0.035 0.000 0.839 232 E CB 1.057 30.743 29.700 -0.024 0.000 1.069 232 E HN 0.367 nan 8.360 nan 0.000 0.399 233 Q N 2.368 122.120 119.800 -0.080 0.000 2.349 233 Q HA 0.199 4.539 4.340 -0.001 0.000 0.209 233 Q C -0.130 175.773 176.000 -0.162 0.000 0.920 233 Q CA 0.269 56.008 55.803 -0.106 0.000 0.901 233 Q CB 0.369 29.038 28.738 -0.114 0.000 1.021 233 Q HN 0.347 nan 8.270 nan 0.000 0.519 234 N N 2.643 121.244 118.700 -0.165 0.000 2.739 234 N HA 0.082 4.822 4.740 -0.001 0.000 0.266 234 N C -1.087 174.178 175.510 -0.409 0.000 1.168 234 N CA 0.195 53.078 53.050 -0.278 0.000 1.055 234 N CB 0.123 38.557 38.487 -0.088 0.000 1.393 234 N HN 0.178 nan 8.380 nan 0.000 0.514 235 N N 2.534 120.895 118.700 -0.565 0.000 2.537 235 N HA 0.085 4.825 4.740 -0.001 0.000 0.281 235 N C 0.930 176.175 175.510 -0.441 0.000 1.097 235 N CA -0.342 52.440 53.050 -0.447 0.000 0.964 235 N CB 0.915 39.306 38.487 -0.160 0.000 1.588 235 N HN -0.090 nan 8.380 nan 0.000 0.511 236 M N 2.094 121.470 119.600 -0.374 0.000 2.190 236 M HA -0.207 4.272 4.480 -0.001 0.000 0.252 236 M C 1.801 178.069 176.300 -0.053 0.000 1.076 236 M CA 1.721 56.954 55.300 -0.111 0.000 1.079 236 M CB -1.076 31.587 32.600 0.106 0.000 1.303 236 M HN 0.549 nan 8.290 nan 0.000 0.412 237 V N 1.114 121.010 119.914 -0.029 0.000 2.215 237 V HA -0.371 3.748 4.120 -0.001 0.000 0.249 237 V C 2.614 178.702 176.094 -0.010 0.000 1.054 237 V CA 2.452 64.751 62.300 -0.001 0.000 1.012 237 V CB -0.903 30.919 31.823 -0.002 0.000 0.639 237 V HN 0.504 nan 8.190 nan 0.000 0.448 238 M N -0.631 118.939 119.600 -0.049 0.000 2.065 238 M HA -0.187 4.293 4.480 -0.001 0.000 0.259 238 M C 2.296 178.563 176.300 -0.054 0.000 1.069 238 M CA 2.214 57.485 55.300 -0.048 0.000 1.110 238 M CB -1.231 31.325 32.600 -0.073 0.000 1.328 238 M HN 0.241 nan 8.290 nan 0.000 0.405 239 I N 0.792 121.291 120.570 -0.119 0.000 2.315 239 I HA -0.290 3.880 4.170 -0.001 0.000 0.251 239 I C 2.590 178.701 176.117 -0.011 0.000 1.125 239 I CA 1.172 62.409 61.300 -0.105 0.000 1.392 239 I CB -0.200 37.672 38.000 -0.214 0.000 1.065 239 I HN 0.271 nan 8.210 nan 0.000 0.424 240 L N -0.116 121.122 121.223 0.026 0.000 2.023 240 L HA -0.182 4.158 4.340 -0.001 0.000 0.205 240 L C 2.754 179.692 176.870 0.113 0.000 1.073 240 L CA 1.248 56.145 54.840 0.095 0.000 0.745 240 L CB -0.486 41.658 42.059 0.142 0.000 0.900 240 L HN 0.133 nan 8.230 nan 0.000 0.435 241 R N -0.337 120.241 120.500 0.130 0.000 2.113 241 R HA -0.225 4.115 4.340 -0.001 0.000 0.244 241 R C 2.391 178.739 176.300 0.081 0.000 1.142 241 R CA 1.619 57.809 56.100 0.149 0.000 0.953 241 R CB -0.405 29.954 30.300 0.100 0.000 0.860 241 R HN 0.386 nan 8.270 nan 0.000 0.438 242 R N 0.379 120.903 120.500 0.040 0.000 2.070 242 R HA -0.170 4.170 4.340 -0.001 0.000 0.233 242 R C 2.292 178.596 176.300 0.006 0.000 1.137 242 R CA 1.642 57.750 56.100 0.013 0.000 0.945 242 R CB -0.352 29.942 30.300 -0.010 0.000 0.845 242 R HN 0.348 nan 8.270 nan 0.000 0.430 243 E N 0.157 120.373 120.200 0.028 0.000 2.012 243 E HA -0.195 4.155 4.350 -0.001 0.000 0.211 243 E C 0.386 176.940 176.600 -0.078 0.000 1.029 243 E CA 1.621 58.028 56.400 0.012 0.000 0.867 243 E CB -0.043 29.738 29.700 0.135 0.000 0.790 243 E HN 0.316 nan 8.360 nan 0.000 0.482 244 H N -2.126 116.716 119.070 -0.379 0.000 2.211 244 H HA 0.367 4.923 4.556 -0.001 0.000 0.327 244 H C 0.547 175.672 175.328 -0.339 0.000 1.722 244 H CA 0.322 56.012 56.048 -0.598 0.000 1.437 244 H CB 0.214 29.072 29.762 -1.507 0.000 1.716 244 H HN 0.314 nan 8.280 nan 0.000 0.618 245 G N -0.779 107.938 108.800 -0.139 0.000 4.125 245 G HA2 0.096 4.056 3.960 -0.001 0.000 0.301 245 G HA3 0.096 4.056 3.960 -0.001 0.000 0.301 245 G C -0.603 174.444 174.900 0.245 0.000 1.273 245 G CA -0.491 44.631 45.100 0.037 0.000 1.095 245 G HN 0.371 nan 8.290 nan 0.000 0.582 246 W N 1.642 122.960 121.300 0.031 0.000 2.181 246 W HA 0.316 4.976 4.660 -0.001 0.000 0.335 246 W C 1.041 177.546 176.519 -0.022 0.000 1.310 246 W CA -0.771 56.556 57.345 -0.030 0.000 1.226 246 W CB 1.023 30.417 29.460 -0.109 0.000 1.155 246 W HN 0.288 nan 8.180 nan 0.000 0.565 247 S N 2.235 118.053 115.700 0.196 0.000 2.616 247 S HA 0.182 4.652 4.470 -0.001 0.000 0.277 247 S C 1.024 175.645 174.600 0.033 0.000 1.234 247 S CA -0.870 57.380 58.200 0.084 0.000 1.028 247 S CB 1.975 65.196 63.200 0.035 0.000 0.988 247 S HN 0.676 nan 8.310 nan 0.000 0.522 248 K N 1.487 121.901 120.400 0.023 0.000 2.077 248 K HA -0.183 4.137 4.320 -0.001 0.000 0.213 248 K C 1.887 178.468 176.600 -0.032 0.000 1.051 248 K CA 2.102 58.391 56.287 0.002 0.000 0.929 248 K CB -0.669 31.832 32.500 0.001 0.000 0.715 248 K HN 0.659 nan 8.250 nan 0.000 0.451 249 S N 0.269 115.942 115.700 -0.045 0.000 2.423 249 S HA -0.057 4.412 4.470 -0.001 0.000 0.231 249 S C 1.749 176.276 174.600 -0.121 0.000 1.014 249 S CA 0.999 59.158 58.200 -0.069 0.000 0.965 249 S CB -0.131 63.034 63.200 -0.059 0.000 0.785 249 S HN 0.362 nan 8.310 nan 0.000 0.495 250 R N 1.054 121.449 120.500 -0.174 0.000 2.055 250 R HA 0.072 4.411 4.340 -0.001 0.000 0.226 250 R C 2.656 178.709 176.300 -0.412 0.000 1.135 250 R CA 1.316 57.200 56.100 -0.360 0.000 0.959 250 R CB -0.515 29.470 30.300 -0.525 0.000 0.854 250 R HN 0.222 nan 8.270 nan 0.000 0.431 251 S N 0.886 116.415 115.700 -0.285 0.000 2.377 251 S HA -0.190 4.280 4.470 -0.001 0.000 0.224 251 S C 2.255 176.807 174.600 -0.080 0.000 1.042 251 S CA 1.942 60.050 58.200 -0.153 0.000 1.086 251 S CB -0.643 62.562 63.200 0.009 0.000 0.995 251 S HN 0.356 nan 8.310 nan 0.000 0.428 252 V N 0.504 120.388 119.914 -0.050 0.000 2.439 252 V HA -0.197 3.922 4.120 -0.001 0.000 0.253 252 V C 2.212 178.282 176.094 -0.040 0.000 1.074 252 V CA 2.249 64.538 62.300 -0.019 0.000 1.076 252 V CB -1.330 30.476 31.823 -0.028 0.000 0.664 252 V HN 0.452 nan 8.190 nan 0.000 0.461 253 S N 0.399 116.047 115.700 -0.087 0.000 2.361 253 S HA -0.268 4.202 4.470 -0.001 0.000 0.214 253 S C 1.951 176.509 174.600 -0.071 0.000 1.034 253 S CA 1.908 60.051 58.200 -0.096 0.000 1.025 253 S CB -0.654 62.480 63.200 -0.111 0.000 0.996 253 S HN 0.797 nan 8.310 nan 0.000 0.422 254 H N 0.513 119.480 119.070 -0.173 0.000 2.518 254 H HA 0.089 4.644 4.556 -0.001 0.000 0.292 254 H C 2.042 177.367 175.328 -0.005 0.000 1.068 254 H CA 1.314 57.307 56.048 -0.092 0.000 1.275 254 H CB -0.116 29.580 29.762 -0.109 0.000 1.375 254 H HN 0.279 nan 8.280 nan 0.000 0.563 255 M N -0.181 119.471 119.600 0.087 0.000 2.086 255 M HA -0.204 4.276 4.480 -0.001 0.000 0.261 255 M C 1.962 178.370 176.300 0.181 0.000 1.067 255 M CA 1.615 56.990 55.300 0.125 0.000 1.116 255 M CB -0.589 32.083 32.600 0.120 0.000 1.348 255 M HN 0.438 nan 8.290 nan 0.000 0.407 256 Q N -0.105 119.794 119.800 0.164 0.000 2.050 256 Q HA -0.183 4.157 4.340 -0.001 0.000 0.202 256 Q C 1.808 177.893 176.000 0.141 0.000 0.980 256 Q CA 1.406 57.364 55.803 0.259 0.000 0.840 256 Q CB -0.257 28.416 28.738 -0.108 0.000 0.898 256 Q HN 0.510 nan 8.270 nan 0.000 0.424 257 N N 0.925 119.601 118.700 -0.040 0.000 2.036 257 N HA -0.219 4.520 4.740 -0.001 0.000 0.195 257 N C 1.567 177.050 175.510 -0.044 0.000 1.037 257 N CA 1.422 54.394 53.050 -0.130 0.000 0.855 257 N CB -0.426 37.835 38.487 -0.375 0.000 1.033 257 N HN 0.171 nan 8.380 nan 0.000 0.423 258 E N 0.494 120.703 120.200 0.014 0.000 2.086 258 E HA -0.163 4.187 4.350 -0.001 0.000 0.205 258 E C 1.829 178.441 176.600 0.019 0.000 1.027 258 E CA 1.307 57.731 56.400 0.041 0.000 0.830 258 E CB -0.357 29.390 29.700 0.079 0.000 0.751 258 E HN 0.204 nan 8.360 nan 0.000 0.456 259 V N 0.530 120.466 119.914 0.037 0.000 2.287 259 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 259 V C 2.568 178.647 176.094 -0.025 0.000 1.053 259 V CA 2.296 64.582 62.300 -0.023 0.000 1.027 259 V CB -0.773 30.985 31.823 -0.109 0.000 0.646 259 V HN 0.266 nan 8.190 nan 0.000 0.447 260 R N 0.682 121.174 120.500 -0.013 0.000 2.097 260 R HA -0.247 4.093 4.340 -0.001 0.000 0.236 260 R C 2.349 178.539 176.300 -0.183 0.000 1.135 260 R CA 2.156 58.147 56.100 -0.182 0.000 0.934 260 R CB -0.652 29.466 30.300 -0.303 0.000 0.846 260 R HN 0.486 nan 8.270 nan 0.000 0.431 261 A N 1.080 123.829 122.820 -0.118 0.000 1.940 261 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 261 A C 2.172 179.741 177.584 -0.025 0.000 1.176 261 A CA 1.276 53.272 52.037 -0.069 0.000 0.631 261 A CB -0.478 18.501 19.000 -0.036 0.000 0.814 261 A HN 0.273 nan 8.150 nan 0.000 0.446 262 R N -0.392 120.100 120.500 -0.013 0.000 2.080 262 R HA -0.088 4.252 4.340 -0.001 0.000 0.236 262 R C 2.151 178.480 176.300 0.047 0.000 1.137 262 R CA 1.517 57.624 56.100 0.013 0.000 0.943 262 R CB -1.228 29.070 30.300 -0.005 0.000 0.846 262 R HN 0.600 nan 8.270 nan 0.000 0.431 263 L N 0.578 121.817 121.223 0.026 0.000 2.012 263 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 263 L C 2.488 179.434 176.870 0.127 0.000 1.073 263 L CA 1.341 56.228 54.840 0.080 0.000 0.748 263 L CB -0.443 41.644 42.059 0.046 0.000 0.891 263 L HN 0.110 nan 8.230 nan 0.000 0.431 264 E N 0.214 120.445 120.200 0.051 0.000 2.065 264 E HA -0.279 4.071 4.350 -0.001 0.000 0.201 264 E C 2.233 178.865 176.600 0.053 0.000 1.016 264 E CA 1.677 58.102 56.400 0.042 0.000 0.818 264 E CB -0.129 29.560 29.700 -0.019 0.000 0.749 264 E HN 0.452 nan 8.360 nan 0.000 0.453 265 Q N -1.428 118.401 119.800 0.047 0.000 2.119 265 Q HA -0.183 4.156 4.340 -0.001 0.000 0.201 265 Q C 2.027 178.049 176.000 0.037 0.000 0.972 265 Q CA 1.314 57.137 55.803 0.034 0.000 0.847 265 Q CB -0.349 28.406 28.738 0.030 0.000 0.903 265 Q HN 0.419 nan 8.270 nan 0.000 0.433 266 Y N 1.749 122.045 120.300 -0.007 0.000 2.081 266 Y HA -0.296 4.254 4.550 -0.001 0.000 0.280 266 Y C 1.809 177.712 175.900 0.005 0.000 1.163 266 Y CA 1.620 59.717 58.100 -0.004 0.000 1.135 266 Y CB -0.333 38.123 38.460 -0.007 0.000 0.970 266 Y HN 0.001 nan 8.280 nan 0.000 0.498 267 L N -0.438 120.772 121.223 -0.021 0.000 1.994 267 L HA -0.266 4.074 4.340 -0.001 0.000 0.208 267 L C 2.659 179.458 176.870 -0.119 0.000 1.071 267 L CA 1.558 56.352 54.840 -0.077 0.000 0.745 267 L CB -0.910 41.182 42.059 0.055 0.000 0.892 267 L HN 0.339 nan 8.230 nan 0.000 0.431 268 L N -0.176 121.011 121.223 -0.060 0.000 2.064 268 L HA -0.310 4.030 4.340 -0.001 0.000 0.216 268 L C 2.536 179.354 176.870 -0.087 0.000 1.077 268 L CA 1.596 56.406 54.840 -0.051 0.000 0.766 268 L CB -0.136 41.907 42.059 -0.025 0.000 0.890 268 L HN 0.297 nan 8.230 nan 0.000 0.435 269 L N -0.997 120.142 121.223 -0.141 0.000 2.044 269 L HA -0.225 4.115 4.340 -0.001 0.000 0.205 269 L C 2.438 179.190 176.870 -0.196 0.000 1.075 269 L CA 1.218 55.963 54.840 -0.159 0.000 0.747 269 L CB -0.584 41.365 42.059 -0.183 0.000 0.903 269 L HN 0.283 nan 8.230 nan 0.000 0.435 270 E N 0.358 120.358 120.200 -0.333 0.000 2.065 270 E HA -0.290 4.060 4.350 -0.001 0.000 0.201 270 E C 2.252 178.776 176.600 -0.125 0.000 1.016 270 E CA 2.054 58.288 56.400 -0.276 0.000 0.818 270 E CB -0.035 29.471 29.700 -0.323 0.000 0.749 270 E HN 0.527 nan 8.360 nan 0.000 0.453 271 S N -0.161 115.480 115.700 -0.099 0.000 2.420 271 S HA -0.196 4.273 4.470 -0.001 0.000 0.237 271 S C 2.148 176.725 174.600 -0.037 0.000 1.023 271 S CA 1.309 59.479 58.200 -0.051 0.000 0.991 271 S CB -0.657 62.520 63.200 -0.038 0.000 0.792 271 S HN 0.352 nan 8.310 nan 0.000 0.488 272 C N 1.097 120.369 119.300 -0.045 0.000 2.448 272 C HA 0.228 4.687 4.460 -0.001 0.000 0.280 272 C C 2.384 177.370 174.990 -0.006 0.000 1.398 272 C CA -0.157 58.847 59.018 -0.022 0.000 1.774 272 C CB -1.593 26.133 27.740 -0.023 0.000 1.888 272 C HN 0.455 nan 8.230 nan 0.000 0.519 273 L N 2.304 123.518 121.223 -0.016 0.000 2.010 273 L HA -0.167 4.172 4.340 -0.001 0.000 0.219 273 L C 0.389 177.274 176.870 0.025 0.000 1.077 273 L CA 2.438 57.283 54.840 0.008 0.000 0.773 273 L CB -2.439 39.621 42.059 0.002 0.000 0.892 273 L HN 0.217 nan 8.230 nan 0.000 0.436 274 P HA -0.230 nan 4.420 nan 0.000 0.214 274 P C 1.416 178.734 177.300 0.030 0.000 1.169 274 P CA 1.621 64.734 63.100 0.021 0.000 0.908 274 P CB -0.111 31.596 31.700 0.011 0.000 0.791 275 K N -0.190 120.225 120.400 0.024 0.000 2.044 275 K HA -0.094 4.226 4.320 -0.001 0.000 0.210 275 K C 2.321 178.952 176.600 0.052 0.000 1.049 275 K CA 1.061 57.364 56.287 0.027 0.000 0.927 275 K CB -1.642 30.868 32.500 0.016 0.000 0.713 275 K HN 0.120 nan 8.250 nan 0.000 0.443 276 V N 1.086 121.045 119.914 0.074 0.000 2.282 276 V HA -0.231 3.889 4.120 -0.001 0.000 0.249 276 V C 2.550 178.764 176.094 0.200 0.000 1.057 276 V CA 2.269 64.660 62.300 0.151 0.000 1.032 276 V CB -1.312 30.588 31.823 0.129 0.000 0.645 276 V HN 0.470 nan 8.190 nan 0.000 0.447 277 G N -0.921 107.950 108.800 0.120 0.000 2.442 277 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.219 277 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.219 277 G C 1.478 176.443 174.900 0.108 0.000 1.141 277 G CA 0.989 46.154 45.100 0.109 0.000 0.763 277 G HN 0.585 nan 8.290 nan 0.000 0.554 278 E N 0.030 120.275 120.200 0.075 0.000 2.015 278 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 278 E C 2.583 179.205 176.600 0.037 0.000 0.991 278 E CA 0.612 57.039 56.400 0.046 0.000 0.802 278 E CB -0.197 29.517 29.700 0.023 0.000 0.759 278 E HN 0.439 nan 8.360 nan 0.000 0.447 279 I N 0.253 120.835 120.570 0.020 0.000 2.181 279 I HA -0.313 3.857 4.170 -0.001 0.000 0.247 279 I C 1.569 177.582 176.117 -0.173 0.000 1.081 279 I CA 1.527 62.775 61.300 -0.087 0.000 1.340 279 I CB -0.295 37.632 38.000 -0.122 0.000 1.036 279 I HN 0.182 nan 8.210 nan 0.000 0.417 280 Y N 0.299 120.604 120.300 0.009 0.000 2.524 280 Y HA 0.194 4.743 4.550 -0.001 0.000 0.266 280 Y C 0.455 176.361 175.900 0.010 0.000 1.180 280 Y CA -0.376 57.731 58.100 0.012 0.000 1.244 280 Y CB -0.107 38.364 38.460 0.019 0.000 1.125 280 Y HN 0.137 nan 8.280 nan 0.000 0.524 281 Q N 1.203 121.069 119.800 0.111 0.000 2.423 281 Q HA -0.211 4.128 4.340 -0.001 0.000 0.368 281 Q C -0.871 175.175 176.000 0.077 0.000 1.371 281 Q CA 0.259 56.104 55.803 0.069 0.000 1.106 281 Q CB -1.214 27.547 28.738 0.039 0.000 1.263 281 Q HN 0.494 nan 8.270 nan 0.000 0.325 282 L N 1.022 122.292 121.223 0.078 0.000 2.399 282 L HA 0.386 4.726 4.340 -0.001 0.000 0.265 282 L C 0.937 177.828 176.870 0.035 0.000 1.089 282 L CA -0.564 54.310 54.840 0.057 0.000 0.802 282 L CB 0.911 43.003 42.059 0.055 0.000 1.180 282 L HN 0.484 nan 8.230 nan 0.000 0.454 283 D N -1.433 118.982 120.400 0.024 0.000 2.541 283 D HA 0.229 4.868 4.640 -0.001 0.000 0.276 283 D C 0.944 177.251 176.300 0.012 0.000 1.190 283 D CA -0.181 53.828 54.000 0.015 0.000 1.095 283 D CB 0.136 40.942 40.800 0.010 0.000 1.173 283 D HN 0.558 nan 8.370 nan 0.000 0.604 284 T N -1.408 113.150 114.554 0.006 0.000 2.668 284 T HA -0.072 4.278 4.350 -0.001 0.000 0.262 284 T C 2.099 176.799 174.700 0.001 0.000 1.045 284 T CA 1.460 63.562 62.100 0.003 0.000 1.152 284 T CB -1.073 67.795 68.868 -0.000 0.000 0.864 284 T HN 0.512 nan 8.240 nan 0.000 0.419 285 A N 2.091 124.911 122.820 0.000 0.000 1.865 285 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 285 A C 2.318 179.906 177.584 0.007 0.000 1.191 285 A CA 1.954 53.991 52.037 0.000 0.000 0.623 285 A CB -0.881 18.119 19.000 -0.000 0.000 0.826 285 A HN 0.641 nan 8.150 nan 0.000 0.444 286 E N -0.594 119.612 120.200 0.010 0.000 2.021 286 E HA -0.259 4.091 4.350 -0.001 0.000 0.200 286 E C 2.304 178.917 176.600 0.022 0.000 1.015 286 E CA 1.515 57.925 56.400 0.017 0.000 0.824 286 E CB -0.298 29.410 29.700 0.014 0.000 0.762 286 E HN 0.525 nan 8.360 nan 0.000 0.454 287 R N 0.805 121.316 120.500 0.018 0.000 2.133 287 R HA -0.216 4.123 4.340 -0.001 0.000 0.247 287 R C 2.324 178.627 176.300 0.006 0.000 1.151 287 R CA 1.657 57.767 56.100 0.017 0.000 0.971 287 R CB -0.250 30.058 30.300 0.014 0.000 0.866 287 R HN 0.312 nan 8.270 nan 0.000 0.447 288 E N 0.141 120.337 120.200 -0.008 0.000 2.017 288 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 288 E C 2.148 178.712 176.600 -0.061 0.000 0.997 288 E CA 1.163 57.540 56.400 -0.038 0.000 0.804 288 E CB -0.200 29.475 29.700 -0.041 0.000 0.757 288 E HN 0.379 nan 8.360 nan 0.000 0.448 289 A N 1.640 124.450 122.820 -0.016 0.000 1.881 289 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 289 A C 2.226 179.859 177.584 0.082 0.000 1.215 289 A CA 1.925 53.990 52.037 0.048 0.000 0.648 289 A CB -1.033 18.054 19.000 0.145 0.000 0.832 289 A HN 0.295 nan 8.150 nan 0.000 0.455 290 L N -0.302 120.975 121.223 0.089 0.000 1.997 290 L HA -0.235 4.105 4.340 -0.001 0.000 0.216 290 L C 2.211 179.157 176.870 0.126 0.000 1.074 290 L CA 2.792 57.705 54.840 0.122 0.000 0.763 290 L CB -0.881 41.219 42.059 0.068 0.000 0.890 290 L HN 0.466 nan 8.230 nan 0.000 0.434 291 E N -0.336 119.882 120.200 0.032 0.000 2.153 291 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 291 E C 2.365 178.928 176.600 -0.062 0.000 0.988 291 E CA 1.012 57.411 56.400 -0.001 0.000 0.811 291 E CB -0.103 29.578 29.700 -0.032 0.000 0.746 291 E HN 0.568 nan 8.360 nan 0.000 0.466 292 R N -0.677 119.694 120.500 -0.216 0.000 2.073 292 R HA -0.125 4.215 4.340 -0.001 0.000 0.229 292 R C 2.300 178.478 176.300 -0.204 0.000 1.120 292 R CA 0.909 56.698 56.100 -0.518 0.000 0.967 292 R CB -0.409 29.041 30.300 -1.417 0.000 0.862 292 R HN 0.202 nan 8.270 nan 0.000 0.436 293 Y N 1.903 122.237 120.300 0.055 0.000 2.097 293 Y HA -0.289 4.261 4.550 -0.001 0.000 0.282 293 Y C 2.618 178.637 175.900 0.199 0.000 1.152 293 Y CA 1.888 60.227 58.100 0.398 0.000 1.136 293 Y CB -0.256 38.438 38.460 0.390 0.000 0.975 293 Y HN -0.088 nan 8.280 nan 0.000 0.498 294 R N -0.456 120.187 120.500 0.239 0.000 2.096 294 R HA -0.193 4.147 4.340 -0.001 0.000 0.240 294 R C 2.173 178.520 176.300 0.079 0.000 1.139 294 R CA 2.525 58.715 56.100 0.150 0.000 0.952 294 R CB -0.625 29.756 30.300 0.136 0.000 0.854 294 R HN 0.561 nan 8.270 nan 0.000 0.436 295 T N -2.637 111.933 114.554 0.026 0.000 2.953 295 T HA 0.037 4.387 4.350 -0.001 0.000 0.247 295 T C 1.248 175.930 174.700 -0.030 0.000 1.029 295 T CA 0.785 62.886 62.100 0.003 0.000 1.144 295 T CB 0.004 68.860 68.868 -0.020 0.000 0.870 295 T HN 0.140 nan 8.240 nan 0.000 0.446 296 D N 1.302 121.646 120.400 -0.094 0.000 2.333 296 D HA 0.396 5.036 4.640 -0.001 0.000 0.208 296 D C 1.899 178.162 176.300 -0.062 0.000 0.984 296 D CA 0.884 54.769 54.000 -0.191 0.000 0.873 296 D CB 0.148 40.604 40.800 -0.572 0.000 0.935 296 D HN 0.597 nan 8.370 nan 0.000 0.521 297 A N -0.254 122.553 122.820 -0.021 0.000 1.993 297 A HA 0.141 4.460 4.320 -0.001 0.000 0.202 297 A C 2.118 179.595 177.584 -0.178 0.000 1.461 297 A CA 0.161 52.148 52.037 -0.084 0.000 0.824 297 A CB -0.080 18.750 19.000 -0.284 0.000 1.024 297 A HN 0.052 nan 8.150 nan 0.000 0.507 298 V N 0.575 120.343 119.914 -0.245 0.000 2.300 298 V HA -0.122 3.998 4.120 -0.001 0.000 0.241 298 V C 2.516 178.541 176.094 -0.116 0.000 1.034 298 V CA 1.679 63.878 62.300 -0.169 0.000 1.021 298 V CB -0.922 30.864 31.823 -0.062 0.000 0.662 298 V HN 0.418 nan 8.190 nan 0.000 0.458 299 R N 0.894 121.362 120.500 -0.054 0.000 2.094 299 R HA -0.211 4.128 4.340 -0.001 0.000 0.239 299 R C 2.507 178.784 176.300 -0.039 0.000 1.137 299 R CA 2.411 58.469 56.100 -0.070 0.000 0.943 299 R CB -1.229 29.082 30.300 0.019 0.000 0.850 299 R HN 0.757 nan 8.270 nan 0.000 0.433 300 T N -0.623 113.944 114.554 0.023 0.000 2.665 300 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 300 T C 2.129 176.930 174.700 0.168 0.000 1.035 300 T CA 1.706 63.865 62.100 0.099 0.000 1.151 300 T CB -0.792 68.172 68.868 0.159 0.000 0.862 300 T HN 0.021 nan 8.240 nan 0.000 0.438 301 V N 1.584 121.546 119.914 0.080 0.000 2.407 301 V HA -0.102 4.018 4.120 -0.001 0.000 0.248 301 V C 2.671 178.820 176.094 0.091 0.000 1.055 301 V CA 1.618 63.934 62.300 0.027 0.000 1.049 301 V CB -0.677 31.031 31.823 -0.193 0.000 0.662 301 V HN 0.525 nan 8.190 nan 0.000 0.455 302 I N -0.458 120.095 120.570 -0.028 0.000 2.162 302 I HA -0.192 3.977 4.170 -0.001 0.000 0.238 302 I C 2.724 178.855 176.117 0.024 0.000 1.076 302 I CA 1.574 62.836 61.300 -0.063 0.000 1.353 302 I CB -0.447 37.412 38.000 -0.235 0.000 1.063 302 I HN 0.219 nan 8.210 nan 0.000 0.408 303 R N 1.699 122.212 120.500 0.021 0.000 2.070 303 R HA -0.109 4.231 4.340 -0.001 0.000 0.232 303 R C 2.260 178.636 176.300 0.126 0.000 1.138 303 R CA 2.007 58.153 56.100 0.078 0.000 0.936 303 R CB -1.409 28.922 30.300 0.053 0.000 0.839 303 R HN 0.344 nan 8.270 nan 0.000 0.429 304 G N -0.496 108.357 108.800 0.089 0.000 2.556 304 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.220 304 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.220 304 G C 1.614 176.441 174.900 -0.123 0.000 1.156 304 G CA 1.450 46.505 45.100 -0.074 0.000 0.766 304 G HN 0.485 nan 8.290 nan 0.000 0.583 305 S N -0.686 115.060 115.700 0.076 0.000 2.359 305 S HA -0.230 4.240 4.470 -0.001 0.000 0.223 305 S C 2.035 176.730 174.600 0.158 0.000 1.039 305 S CA 1.824 60.070 58.200 0.076 0.000 1.042 305 S CB -0.497 62.857 63.200 0.257 0.000 0.915 305 S HN 0.512 nan 8.310 nan 0.000 0.439 306 Y N 2.620 122.982 120.300 0.104 0.000 2.036 306 Y HA -0.184 4.366 4.550 -0.001 0.000 0.273 306 Y C 2.211 178.182 175.900 0.118 0.000 1.135 306 Y CA 2.260 60.439 58.100 0.132 0.000 1.106 306 Y CB -1.118 37.388 38.460 0.077 0.000 0.976 306 Y HN 0.291 nan 8.280 nan 0.000 0.483 307 D N -0.614 119.779 120.400 -0.013 0.000 2.269 307 D HA -0.324 4.316 4.640 -0.001 0.000 0.191 307 D C 1.905 178.145 176.300 -0.100 0.000 1.007 307 D CA 2.065 55.992 54.000 -0.122 0.000 0.855 307 D CB -1.321 39.466 40.800 -0.022 0.000 0.979 307 D HN 0.596 nan 8.370 nan 0.000 0.452 308 W N 1.711 122.874 121.300 -0.229 0.000 2.301 308 W HA -0.259 4.401 4.660 -0.000 0.000 0.325 308 W C 2.546 178.977 176.519 -0.146 0.000 1.250 308 W CA 2.049 59.255 57.345 -0.233 0.000 1.261 308 W CB -0.797 28.454 29.460 -0.347 0.000 1.157 308 W HN 0.171 nan 8.180 nan 0.000 0.473 309 H N 0.212 119.282 119.070 -0.000 0.000 2.505 309 H HA -0.184 4.372 4.556 -0.001 0.000 0.295 309 H C 2.241 177.385 175.328 -0.308 0.000 1.121 309 H CA 1.842 57.777 56.048 -0.189 0.000 1.217 309 H CB -0.172 29.636 29.762 0.077 0.000 1.357 309 H HN 0.121 nan 8.280 nan 0.000 0.533 310 R N -0.195 120.190 120.500 -0.192 0.000 2.046 310 R HA 0.083 4.423 4.340 -0.001 0.000 0.223 310 R C 1.142 177.294 176.300 -0.246 0.000 1.179 310 R CA 0.582 56.563 56.100 -0.199 0.000 0.952 310 R CB -0.135 30.037 30.300 -0.214 0.000 0.843 310 R HN 0.201 nan 8.270 nan 0.000 0.439 311 S N 0.000 115.535 115.700 -0.275 0.000 2.498 311 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 311 S CA 0.000 58.043 58.200 -0.262 0.000 1.107 311 S CB 0.000 63.100 63.200 -0.166 0.000 0.593 311 S HN 0.000 nan 8.310 nan 0.000 0.517