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 2jes_1_E DATA FIRST_RESID 29 DATA SEQUENCE PDTTMIQKLI DEHNPEPLLK GVRYYMCEND IEKKRRTYYD AAGQQLVDDT DATA SEQUENCE KTNNRTSHAW HKLFVDQKTQ YLVGEPVTFT SDNKTLLEYV NELADDDFDD DATA SEQUENCE ILNETVKNMS NKGIEYWHPF VDEEGEFDYV IFPAEEMIVV YXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX WGRVPIIPFK NNEEMVSDLK FYKDLIDNYD SITSSTMDSF DATA SEQUENCE SDFQQIVYVL KNYDGENPKE FTANLRYHSV IKVSGDGGVD TLRAEIPVDS DATA SEQUENCE AAKELERIQD ELYKSAQAVD NSPETIGGGA TGPALEKLYA LLDLKANMAE DATA SEQUENCE RKIRAGLRLF FWFFAEYLRN TGKGDFNPDK ELTMTFTRTR IQNDSEIVQS DATA SEQUENCE LVQGVTGGIM SKETAVARNP FVQDPEEELA RIEEEMNQY 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.307 177.300 0.012 0.000 1.155 29 P CA 0.000 63.108 63.100 0.014 0.000 0.800 29 P CB 0.000 31.709 31.700 0.015 0.000 0.726 30 D N -0.905 119.501 120.400 0.011 0.000 2.198 30 D HA 0.410 5.050 4.640 0.000 0.000 0.247 30 D C 0.231 176.537 176.300 0.009 0.000 1.010 30 D CA -0.197 53.809 54.000 0.010 0.000 0.880 30 D CB 2.282 43.088 40.800 0.010 0.000 1.209 30 D HN 0.299 nan 8.370 nan 0.000 0.451 31 T N 0.933 115.491 114.554 0.008 0.000 3.009 31 T HA -0.028 4.322 4.350 0.000 0.000 0.258 31 T C 1.737 176.441 174.700 0.007 0.000 1.063 31 T CA 0.778 62.882 62.100 0.007 0.000 1.139 31 T CB 0.119 68.991 68.868 0.006 0.000 0.890 31 T HN 0.406 nan 8.240 nan 0.000 0.471 32 T N 3.563 118.121 114.554 0.007 0.000 2.737 32 T HA -0.035 4.315 4.350 0.000 0.000 0.265 32 T C 2.117 176.822 174.700 0.009 0.000 1.038 32 T CA 1.213 63.318 62.100 0.008 0.000 1.144 32 T CB -0.360 68.513 68.868 0.008 0.000 0.866 32 T HN 0.415 nan 8.240 nan 0.000 0.434 33 M N 1.001 120.606 119.600 0.009 0.000 2.159 33 M HA -0.053 4.427 4.480 0.000 0.000 0.263 33 M C 2.118 178.425 176.300 0.011 0.000 1.063 33 M CA 1.743 57.050 55.300 0.011 0.000 1.110 33 M CB -0.802 31.804 32.600 0.011 0.000 1.374 33 M HN 0.206 nan 8.290 nan 0.000 0.411 34 I N 0.944 121.519 120.570 0.008 0.000 2.208 34 I HA -0.317 3.853 4.170 0.000 0.000 0.245 34 I C 2.740 178.860 176.117 0.006 0.000 1.097 34 I CA 1.789 63.092 61.300 0.004 0.000 1.363 34 I CB -0.446 37.555 38.000 0.002 0.000 1.051 34 I HN 0.436 nan 8.210 nan 0.000 0.413 35 Q N 1.323 121.128 119.800 0.008 0.000 2.050 35 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 35 Q C 2.063 178.073 176.000 0.016 0.000 0.980 35 Q CA 1.799 57.608 55.803 0.010 0.000 0.840 35 Q CB -0.127 28.616 28.738 0.009 0.000 0.898 35 Q HN 0.274 nan 8.270 nan 0.000 0.424 36 K N -0.355 120.055 120.400 0.017 0.000 2.020 36 K HA -0.157 4.163 4.320 0.000 0.000 0.212 36 K C 2.097 178.716 176.600 0.031 0.000 1.050 36 K CA 1.681 57.981 56.287 0.022 0.000 0.929 36 K CB -0.339 32.172 32.500 0.018 0.000 0.714 36 K HN 0.252 nan 8.250 nan 0.000 0.443 37 L N 0.601 121.842 121.223 0.029 0.000 2.083 37 L HA -0.209 4.131 4.340 0.000 0.000 0.209 37 L C 2.356 179.260 176.870 0.057 0.000 1.083 37 L CA 1.112 55.976 54.840 0.040 0.000 0.752 37 L CB -0.329 41.743 42.059 0.022 0.000 0.899 37 L HN 0.232 nan 8.230 nan 0.000 0.433 38 I N -0.376 120.214 120.570 0.034 0.000 2.233 38 I HA -0.244 3.926 4.170 0.000 0.000 0.243 38 I C 1.939 178.101 176.117 0.075 0.000 1.093 38 I CA 1.156 62.479 61.300 0.037 0.000 1.380 38 I CB -0.227 37.776 38.000 0.005 0.000 1.067 38 I HN 0.218 nan 8.210 nan 0.000 0.413 39 D N 0.353 120.784 120.400 0.052 0.000 2.183 39 D HA -0.196 4.444 4.640 0.000 0.000 0.203 39 D C 2.009 178.339 176.300 0.051 0.000 0.969 39 D CA 0.831 54.858 54.000 0.046 0.000 0.842 39 D CB -0.195 40.622 40.800 0.029 0.000 0.957 39 D HN 0.374 nan 8.370 nan 0.000 0.484 40 E N 0.280 120.515 120.200 0.058 0.000 2.152 40 E HA -0.164 4.186 4.350 0.000 0.000 0.192 40 E C 0.328 176.966 176.600 0.062 0.000 0.983 40 E CA 0.162 56.592 56.400 0.049 0.000 0.818 40 E CB -0.004 29.723 29.700 0.044 0.000 0.758 40 E HN 0.323 nan 8.360 nan 0.000 0.467 41 H N 1.569 120.643 119.070 0.007 0.000 2.897 41 H HA 0.026 4.582 4.556 0.000 0.000 0.347 41 H C -0.476 174.857 175.328 0.008 0.000 1.068 41 H CA 0.693 56.747 56.048 0.010 0.000 1.426 41 H CB 0.385 30.154 29.762 0.012 0.000 1.410 41 H HN 0.120 nan 8.280 nan 0.000 0.597 42 N N 5.095 123.491 118.700 -0.506 0.000 2.371 42 N HA 0.181 4.921 4.740 0.000 0.000 0.291 42 N C -2.768 172.513 175.510 -0.383 0.000 1.053 42 N CA -2.029 50.845 53.050 -0.294 0.000 0.870 42 N CB 2.122 40.517 38.487 -0.152 0.000 1.503 42 N HN 0.361 nan 8.380 nan 0.000 0.485 43 P HA 0.081 nan 4.420 nan 0.000 0.257 43 P C 0.799 178.083 177.300 -0.027 0.000 1.241 43 P CA 0.370 63.455 63.100 -0.025 0.000 0.816 43 P CB 0.438 32.196 31.700 0.098 0.000 1.150 44 E N 1.221 121.396 120.200 -0.041 0.000 2.118 44 E HA -0.153 4.197 4.350 0.000 0.000 0.195 44 E C -0.800 175.773 176.600 -0.045 0.000 0.992 44 E CA 1.186 57.568 56.400 -0.029 0.000 0.804 44 E CB -2.238 27.446 29.700 -0.026 0.000 0.741 44 E HN 0.264 nan 8.360 nan 0.000 0.458 45 P HA -0.113 nan 4.420 nan 0.000 0.216 45 P C 1.329 178.588 177.300 -0.069 0.000 1.153 45 P CA 1.088 64.140 63.100 -0.080 0.000 0.848 45 P CB -0.019 31.628 31.700 -0.089 0.000 0.787 46 L N -1.879 119.317 121.223 -0.044 0.000 2.395 46 L HA 0.016 4.356 4.340 0.000 0.000 0.218 46 L C 2.108 178.977 176.870 -0.003 0.000 1.130 46 L CA 0.655 55.484 54.840 -0.019 0.000 0.826 46 L CB -0.532 41.538 42.059 0.019 0.000 0.941 46 L HN -0.019 nan 8.230 nan 0.000 0.451 47 L N -0.796 120.428 121.223 0.002 0.000 2.416 47 L HA -0.022 4.318 4.340 0.000 0.000 0.216 47 L C 2.347 179.236 176.870 0.032 0.000 1.098 47 L CA 0.106 54.960 54.840 0.023 0.000 0.840 47 L CB -0.121 41.957 42.059 0.031 0.000 0.981 47 L HN 0.092 nan 8.230 nan 0.000 0.462 48 K N 1.012 121.410 120.400 -0.003 0.000 2.049 48 K HA -0.243 4.077 4.320 0.000 0.000 0.219 48 K C 1.918 178.512 176.600 -0.009 0.000 1.056 48 K CA 2.160 58.432 56.287 -0.024 0.000 0.946 48 K CB -0.762 31.659 32.500 -0.132 0.000 0.723 48 K HN 0.316 nan 8.250 nan 0.000 0.453 49 G N -0.963 107.796 108.800 -0.067 0.000 2.443 49 G HA2 -0.148 3.813 3.960 0.000 0.000 0.219 49 G HA3 -0.148 3.813 3.960 0.000 0.000 0.219 49 G C 1.438 176.450 174.900 0.187 0.000 1.131 49 G CA 0.867 45.939 45.100 -0.048 0.000 0.775 49 G HN 0.220 nan 8.290 nan 0.000 0.547 50 V N 0.975 120.974 119.914 0.141 0.000 2.453 50 V HA -0.067 4.053 4.120 0.000 0.000 0.247 50 V C 3.409 179.631 176.094 0.214 0.000 1.048 50 V CA 2.405 64.799 62.300 0.157 0.000 1.049 50 V CB -0.901 30.966 31.823 0.073 0.000 0.672 50 V HN 0.510 nan 8.190 nan 0.000 0.457 51 R N -1.006 119.609 120.500 0.191 0.000 2.092 51 R HA -0.163 4.177 4.340 0.000 0.000 0.231 51 R C 2.061 178.469 176.300 0.181 0.000 1.119 51 R CA 1.864 58.063 56.100 0.164 0.000 0.970 51 R CB -1.475 28.908 30.300 0.139 0.000 0.864 51 R HN 0.621 nan 8.270 nan 0.000 0.440 52 Y N -0.894 119.460 120.300 0.089 0.000 2.242 52 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 52 Y C 2.240 178.288 175.900 0.246 0.000 1.137 52 Y CA 1.142 59.311 58.100 0.114 0.000 1.181 52 Y CB -0.666 37.792 38.460 -0.005 0.000 0.989 52 Y HN 0.449 nan 8.280 nan 0.000 0.527 53 Y N -0.551 119.991 120.300 0.403 0.000 2.384 53 Y HA -0.246 4.304 4.550 0.000 0.000 0.289 53 Y C 1.736 177.699 175.900 0.105 0.000 1.152 53 Y CA 1.273 59.539 58.100 0.276 0.000 1.258 53 Y CB -0.030 38.564 38.460 0.222 0.000 0.979 53 Y HN 0.014 nan 8.280 nan 0.000 0.549 54 M N -1.154 118.569 119.600 0.205 0.000 2.371 54 M HA 0.126 4.606 4.480 0.000 0.000 0.246 54 M C 0.363 176.649 176.300 -0.023 0.000 1.103 54 M CA 0.166 55.515 55.300 0.083 0.000 1.010 54 M CB -1.111 31.556 32.600 0.112 0.000 1.457 54 M HN 0.321 nan 8.290 nan 0.000 0.486 55 C N 3.329 122.596 119.300 -0.056 0.000 4.234 55 C HA -0.104 4.356 4.460 0.000 0.000 0.308 55 C C 0.289 175.193 174.990 -0.142 0.000 1.286 55 C CA 0.165 59.105 59.018 -0.130 0.000 2.102 55 C CB -2.676 24.978 27.740 -0.144 0.000 1.311 55 C HN 0.533 nan 8.230 nan 0.000 0.689 56 E N 0.005 120.105 120.200 -0.167 0.000 3.588 56 E HA 0.193 4.543 4.350 0.000 0.000 0.213 56 E C -0.127 176.282 176.600 -0.319 0.000 1.168 56 E CA -0.312 55.992 56.400 -0.160 0.000 1.254 56 E CB 0.489 30.151 29.700 -0.064 0.000 1.302 56 E HN 0.662 nan 8.360 nan 0.000 0.429 57 N N 1.263 119.670 118.700 -0.487 0.000 2.424 57 N HA 0.024 4.764 4.740 0.000 0.000 0.257 57 N C 0.749 176.088 175.510 -0.286 0.000 1.250 57 N CA -0.372 52.176 53.050 -0.837 0.000 0.946 57 N CB 0.682 38.735 38.487 -0.722 0.000 1.175 57 N HN 0.035 nan 8.380 nan 0.000 0.477 58 D N 0.321 120.680 120.400 -0.068 0.000 2.271 58 D HA -0.142 4.498 4.640 0.000 0.000 0.207 58 D C 1.544 177.863 176.300 0.031 0.000 0.983 58 D CA 0.519 54.558 54.000 0.065 0.000 0.878 58 D CB -0.065 40.831 40.800 0.161 0.000 0.920 58 D HN 0.520 nan 8.370 nan 0.000 0.479 59 I N 0.965 121.545 120.570 0.016 0.000 2.567 59 I HA -0.199 3.971 4.170 0.000 0.000 0.257 59 I C 1.378 177.497 176.117 0.003 0.000 1.184 59 I CA 1.023 62.339 61.300 0.027 0.000 1.451 59 I CB 0.144 38.174 38.000 0.049 0.000 1.089 59 I HN -0.111 nan 8.210 nan 0.000 0.441 60 E N 1.022 121.207 120.200 -0.025 0.000 2.409 60 E HA -0.194 4.156 4.350 0.000 0.000 0.198 60 E C 1.490 178.085 176.600 -0.009 0.000 1.024 60 E CA 0.745 57.129 56.400 -0.027 0.000 0.861 60 E CB -0.088 29.584 29.700 -0.047 0.000 0.788 60 E HN 0.589 nan 8.360 nan 0.000 0.521 61 K N 0.923 121.324 120.400 0.002 0.000 2.404 61 K HA 0.053 4.373 4.320 0.000 0.000 0.194 61 K C 0.914 177.521 176.600 0.012 0.000 1.023 61 K CA -0.106 56.186 56.287 0.008 0.000 1.094 61 K CB 0.348 32.857 32.500 0.015 0.000 0.841 61 K HN -0.088 nan 8.250 nan 0.000 0.523 62 K N 2.139 122.549 120.400 0.016 0.000 2.412 62 K HA 0.027 4.347 4.320 0.000 0.000 0.281 62 K C -0.564 176.045 176.600 0.015 0.000 1.027 62 K CA 0.197 56.496 56.287 0.020 0.000 0.989 62 K CB 0.530 33.047 32.500 0.028 0.000 0.935 62 K HN -0.116 nan 8.250 nan 0.000 0.475 63 R N 4.010 124.519 120.500 0.015 0.000 2.604 63 R HA 0.244 4.584 4.340 0.000 0.000 0.281 63 R C -0.894 175.416 176.300 0.017 0.000 1.020 63 R CA -0.874 55.234 56.100 0.013 0.000 0.899 63 R CB 1.660 31.964 30.300 0.007 0.000 1.205 63 R HN 0.705 nan 8.270 nan 0.000 0.450 64 R N 1.154 121.667 120.500 0.022 0.000 2.242 64 R HA 0.185 4.525 4.340 0.000 0.000 0.334 64 R C 0.707 177.032 176.300 0.042 0.000 1.071 64 R CA -0.081 56.037 56.100 0.030 0.000 0.922 64 R CB 0.840 31.156 30.300 0.027 0.000 1.023 64 R HN 0.657 nan 8.270 nan 0.000 0.458 65 T N 0.649 115.227 114.554 0.040 0.000 2.922 65 T HA 0.611 4.961 4.350 0.000 0.000 0.281 65 T C -0.577 174.196 174.700 0.122 0.000 1.005 65 T CA -0.599 61.522 62.100 0.036 0.000 0.982 65 T CB 1.232 70.044 68.868 -0.093 0.000 1.158 65 T HN 0.634 nan 8.240 nan 0.000 0.566 66 Y N -1.683 118.505 120.300 -0.187 0.000 2.764 66 Y HA 0.689 5.239 4.550 0.000 0.000 0.331 66 Y C -2.338 173.386 175.900 -0.293 0.000 1.280 66 Y CA -1.817 56.206 58.100 -0.127 0.000 1.065 66 Y CB 0.914 39.361 38.460 -0.021 0.000 1.319 66 Y HN 0.667 nan 8.280 nan 0.000 0.453 67 Y N 1.501 121.617 120.300 -0.306 0.000 2.377 67 Y HA 0.381 4.931 4.550 0.000 0.000 0.339 67 Y C 0.093 175.740 175.900 -0.422 0.000 1.011 67 Y CA -0.484 57.397 58.100 -0.366 0.000 1.093 67 Y CB 1.624 40.007 38.460 -0.129 0.000 1.201 67 Y HN 0.764 nan 8.280 nan 0.000 0.455 68 D N 0.770 121.025 120.400 -0.240 0.000 2.348 68 D HA 0.361 5.001 4.640 0.000 0.000 0.272 68 D C 1.239 177.541 176.300 0.004 0.000 1.237 68 D CA 0.749 54.666 54.000 -0.137 0.000 1.042 68 D CB 0.665 41.389 40.800 -0.126 0.000 1.117 68 D HN 0.612 nan 8.370 nan 0.000 0.548 69 A N -0.152 122.677 122.820 0.016 0.000 1.829 69 A HA 0.028 4.348 4.320 0.000 0.000 0.216 69 A C 1.492 179.087 177.584 0.019 0.000 1.207 69 A CA 2.079 54.132 52.037 0.026 0.000 0.622 69 A CB -1.286 17.727 19.000 0.022 0.000 0.846 69 A HN 0.486 nan 8.150 nan 0.000 0.447 70 A N -0.693 122.135 122.820 0.013 0.000 3.135 70 A HA 0.474 4.794 4.320 0.000 0.000 0.253 70 A C 1.232 178.831 177.584 0.024 0.000 1.638 70 A CA 0.529 52.572 52.037 0.011 0.000 1.295 70 A CB -1.701 17.303 19.000 0.006 0.000 1.106 70 A HN 2.136 nan 8.150 nan 0.000 0.648 71 G N 0.089 108.917 108.800 0.046 0.000 2.395 71 G HA2 -0.293 3.667 3.960 0.000 0.000 0.300 71 G HA3 -0.293 3.667 3.960 0.000 0.000 0.300 71 G C 0.120 175.137 174.900 0.194 0.000 0.998 71 G CA 0.774 45.952 45.100 0.130 0.000 1.046 71 G HN 0.907 nan 8.290 nan 0.000 0.513 72 Q N -0.461 119.384 119.800 0.074 0.000 2.349 72 Q HA 0.436 4.776 4.340 0.000 0.000 0.254 72 Q C 0.648 176.537 176.000 -0.185 0.000 0.980 72 Q CA -0.524 55.268 55.803 -0.020 0.000 0.924 72 Q CB 0.475 29.180 28.738 -0.055 0.000 1.209 72 Q HN 0.555 nan 8.270 nan 0.000 0.445 73 Q N 3.717 123.371 119.800 -0.245 0.000 2.274 73 Q HA 0.263 4.603 4.340 0.000 0.000 0.280 73 Q C -1.422 174.349 176.000 -0.382 0.000 1.047 73 Q CA 0.348 55.809 55.803 -0.570 0.000 0.907 73 Q CB 0.491 28.961 28.738 -0.447 0.000 1.171 73 Q HN 0.673 nan 8.270 nan 0.000 0.381 74 L N 3.629 124.584 121.223 -0.447 0.000 2.445 74 L HA 0.436 4.776 4.340 0.000 0.000 0.262 74 L C -1.038 175.825 176.870 -0.013 0.000 0.974 74 L CA -1.046 53.656 54.840 -0.229 0.000 0.822 74 L CB 2.297 44.179 42.059 -0.296 0.000 1.339 74 L HN 0.414 nan 8.230 nan 0.000 0.409 75 V N 2.926 122.870 119.914 0.049 0.000 2.655 75 V HA 0.099 4.219 4.120 0.000 0.000 0.300 75 V C -0.345 175.854 176.094 0.174 0.000 1.044 75 V CA -0.083 62.271 62.300 0.091 0.000 1.095 75 V CB 1.190 33.036 31.823 0.038 0.000 0.952 75 V HN 0.730 nan 8.190 nan 0.000 0.485 76 D N 3.284 123.753 120.400 0.114 0.000 2.344 76 D HA 0.275 4.915 4.640 0.000 0.000 0.239 76 D C 0.510 176.781 176.300 -0.047 0.000 1.064 76 D CA 0.140 54.121 54.000 -0.030 0.000 0.829 76 D CB 1.810 42.417 40.800 -0.322 0.000 1.129 76 D HN 0.549 nan 8.370 nan 0.000 0.506 77 D N 1.948 122.321 120.400 -0.045 0.000 2.350 77 D HA -0.122 4.518 4.640 0.000 0.000 0.216 77 D C 1.608 177.882 176.300 -0.043 0.000 0.968 77 D CA 1.341 55.323 54.000 -0.030 0.000 0.894 77 D CB -0.345 40.444 40.800 -0.018 0.000 0.909 77 D HN 0.524 nan 8.370 nan 0.000 0.520 78 T N 0.096 114.605 114.554 -0.075 0.000 2.684 78 T HA -0.030 4.320 4.350 0.000 0.000 0.267 78 T C 1.007 175.682 174.700 -0.042 0.000 1.036 78 T CA 1.137 63.196 62.100 -0.069 0.000 1.148 78 T CB -0.079 68.723 68.868 -0.109 0.000 0.863 78 T HN 0.470 nan 8.240 nan 0.000 0.436 79 K N 1.775 122.152 120.400 -0.038 0.000 2.123 79 K HA 0.415 4.736 4.320 0.000 0.000 0.259 79 K C -0.416 176.182 176.600 -0.003 0.000 0.960 79 K CA -0.445 55.832 56.287 -0.016 0.000 0.872 79 K CB 1.366 33.858 32.500 -0.012 0.000 1.079 79 K HN 0.018 nan 8.250 nan 0.000 0.440 80 T N 1.396 115.954 114.554 0.008 0.000 2.901 80 T HA 0.034 4.384 4.350 0.000 0.000 0.301 80 T C 0.241 174.951 174.700 0.016 0.000 1.012 80 T CA -0.416 61.691 62.100 0.011 0.000 1.135 80 T CB 0.246 69.126 68.868 0.018 0.000 0.936 80 T HN 0.490 nan 8.240 nan 0.000 0.539 81 N N 3.102 121.810 118.700 0.012 0.000 3.112 81 N HA 0.028 4.768 4.740 0.000 0.000 0.270 81 N C -0.305 175.213 175.510 0.013 0.000 1.385 81 N CA -0.468 52.591 53.050 0.015 0.000 0.986 81 N CB -0.014 38.480 38.487 0.012 0.000 1.261 81 N HN 0.527 nan 8.380 nan 0.000 0.495 82 N N 2.060 120.771 118.700 0.019 0.000 2.440 82 N HA -0.054 4.686 4.740 0.000 0.000 0.265 82 N C -0.793 174.727 175.510 0.016 0.000 1.239 82 N CA 0.302 53.360 53.050 0.014 0.000 0.909 82 N CB 0.422 38.922 38.487 0.021 0.000 1.066 82 N HN 0.487 nan 8.380 nan 0.000 0.474 83 R N 2.234 122.736 120.500 0.003 0.000 2.412 83 R HA 0.290 4.630 4.340 0.000 0.000 0.304 83 R C -1.221 175.071 176.300 -0.015 0.000 1.066 83 R CA -0.680 55.423 56.100 0.006 0.000 0.923 83 R CB -0.066 30.236 30.300 0.003 0.000 1.156 83 R HN 0.244 nan 8.270 nan 0.000 0.513 84 T N 2.400 116.954 114.554 0.001 0.000 2.744 84 T HA 0.260 4.610 4.350 0.000 0.000 0.291 84 T C 0.010 174.691 174.700 -0.031 0.000 0.957 84 T CA -0.364 61.706 62.100 -0.051 0.000 1.002 84 T CB 1.088 69.937 68.868 -0.033 0.000 0.919 84 T HN 0.638 nan 8.240 nan 0.000 0.468 85 S N 3.373 118.996 115.700 -0.128 0.000 2.449 85 S HA 0.457 4.927 4.470 0.000 0.000 0.310 85 S C -0.679 173.806 174.600 -0.192 0.000 1.096 85 S CA -1.033 57.114 58.200 -0.088 0.000 1.095 85 S CB 0.772 63.892 63.200 -0.133 0.000 1.007 85 S HN 0.670 nan 8.310 nan 0.000 0.474 86 H N 1.821 120.859 119.070 -0.054 0.000 2.473 86 H HA 0.422 4.978 4.556 0.000 0.000 0.327 86 H C 0.518 175.712 175.328 -0.225 0.000 1.105 86 H CA -0.348 55.599 56.048 -0.168 0.000 1.280 86 H CB 1.774 31.448 29.762 -0.146 0.000 1.450 86 H HN 0.894 nan 8.280 nan 0.000 0.492 87 A N 3.418 126.053 122.820 -0.309 0.000 2.416 87 A HA -0.012 4.309 4.320 0.000 0.000 0.252 87 A C 1.252 178.630 177.584 -0.344 0.000 1.353 87 A CA -0.420 51.438 52.037 -0.299 0.000 0.996 87 A CB -0.797 17.995 19.000 -0.346 0.000 0.961 87 A HN 0.820 nan 8.150 nan 0.000 0.523 88 W N -1.544 119.598 121.300 -0.263 0.000 2.381 88 W HA -0.174 4.487 4.660 0.000 0.000 0.301 88 W C 2.238 178.340 176.519 -0.696 0.000 1.205 88 W CA 1.538 58.531 57.345 -0.588 0.000 1.285 88 W CB -0.165 28.999 29.460 -0.494 0.000 1.133 88 W HN 0.769 nan 8.180 nan 0.000 0.521 89 H N 0.858 119.944 119.070 0.028 0.000 2.326 89 H HA -0.148 4.408 4.556 0.000 0.000 0.301 89 H C 2.162 177.549 175.328 0.098 0.000 1.081 89 H CA 2.380 58.568 56.048 0.233 0.000 1.334 89 H CB -0.319 29.700 29.762 0.429 0.000 1.385 89 H HN -0.002 nan 8.280 nan 0.000 0.504 90 K N -0.117 120.161 120.400 -0.203 0.000 2.063 90 K HA -0.161 4.159 4.320 0.000 0.000 0.208 90 K C 2.215 178.600 176.600 -0.359 0.000 1.048 90 K CA 1.536 57.498 56.287 -0.541 0.000 0.928 90 K CB -0.322 31.664 32.500 -0.856 0.000 0.713 90 K HN 0.346 nan 8.250 nan 0.000 0.442 91 L N 0.569 121.574 121.223 -0.364 0.000 2.017 91 L HA -0.152 4.188 4.340 0.000 0.000 0.208 91 L C 2.032 178.820 176.870 -0.135 0.000 1.073 91 L CA 1.604 56.261 54.840 -0.304 0.000 0.745 91 L CB -0.395 41.402 42.059 -0.437 0.000 0.894 91 L HN 0.131 nan 8.230 nan 0.000 0.432 92 F N -1.293 118.621 119.950 -0.059 0.000 2.113 92 F HA -0.152 4.375 4.527 0.000 0.000 0.297 92 F C 2.426 178.216 175.800 -0.017 0.000 1.103 92 F CA 1.219 59.186 58.000 -0.055 0.000 1.248 92 F CB -1.496 37.447 39.000 -0.095 0.000 0.999 92 F HN -0.130 nan 8.300 nan 0.000 0.475 93 V N 0.237 120.229 119.914 0.131 0.000 2.255 93 V HA -0.301 3.819 4.120 0.000 0.000 0.247 93 V C 2.148 178.328 176.094 0.143 0.000 1.051 93 V CA 2.229 64.598 62.300 0.115 0.000 1.018 93 V CB -0.654 31.225 31.823 0.094 0.000 0.641 93 V HN 0.165 nan 8.190 nan 0.000 0.445 94 D N -0.663 119.824 120.400 0.144 0.000 2.149 94 D HA -0.237 4.403 4.640 0.000 0.000 0.194 94 D C 2.215 178.581 176.300 0.110 0.000 1.001 94 D CA 1.615 55.688 54.000 0.121 0.000 0.849 94 D CB -0.201 40.635 40.800 0.059 0.000 0.939 94 D HN 0.525 nan 8.370 nan 0.000 0.449 95 Q N 0.057 119.925 119.800 0.113 0.000 2.079 95 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 95 Q C 2.067 178.152 176.000 0.142 0.000 0.974 95 Q CA 1.335 57.211 55.803 0.121 0.000 0.840 95 Q CB 0.092 28.905 28.738 0.125 0.000 0.898 95 Q HN 0.164 nan 8.270 nan 0.000 0.430 96 K N -0.456 120.027 120.400 0.139 0.000 2.001 96 K HA -0.109 4.211 4.320 0.000 0.000 0.208 96 K C 1.937 178.637 176.600 0.167 0.000 1.048 96 K CA 1.886 58.265 56.287 0.153 0.000 0.932 96 K CB -0.249 32.326 32.500 0.125 0.000 0.715 96 K HN 0.083 nan 8.250 nan 0.000 0.437 97 T N 1.090 115.717 114.554 0.123 0.000 2.544 97 T HA -0.283 4.067 4.350 0.000 0.000 0.264 97 T C 1.821 176.588 174.700 0.111 0.000 1.096 97 T CA 2.095 64.248 62.100 0.089 0.000 1.181 97 T CB -0.587 68.320 68.868 0.066 0.000 0.864 97 T HN 0.428 nan 8.240 nan 0.000 0.415 98 Q N -0.283 119.591 119.800 0.124 0.000 2.248 98 Q HA -0.169 4.171 4.340 0.000 0.000 0.208 98 Q C 1.885 177.991 176.000 0.177 0.000 0.984 98 Q CA 1.478 57.356 55.803 0.126 0.000 0.875 98 Q CB -0.562 28.250 28.738 0.123 0.000 0.910 98 Q HN 0.690 nan 8.270 nan 0.000 0.433 99 Y N -0.328 120.015 120.300 0.072 0.000 2.184 99 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 99 Y C 1.508 177.450 175.900 0.070 0.000 1.129 99 Y CA 1.548 59.696 58.100 0.080 0.000 1.144 99 Y CB -0.065 38.455 38.460 0.101 0.000 0.995 99 Y HN 0.160 nan 8.280 nan 0.000 0.513 100 L N -1.798 119.485 121.223 0.101 0.000 2.068 100 L HA -0.098 4.242 4.340 0.000 0.000 0.204 100 L C 1.792 178.727 176.870 0.109 0.000 1.076 100 L CA 1.022 55.894 54.840 0.052 0.000 0.753 100 L CB -0.344 41.758 42.059 0.072 0.000 0.910 100 L HN -0.021 nan 8.230 nan 0.000 0.439 101 V N -1.223 118.736 119.914 0.075 0.000 3.604 101 V HA 0.183 4.303 4.120 0.000 0.000 0.277 101 V C 2.193 178.288 176.094 0.001 0.000 1.399 101 V CA 0.732 63.055 62.300 0.038 0.000 1.034 101 V CB 0.411 32.238 31.823 0.007 0.000 0.824 101 V HN 0.412 nan 8.190 nan 0.000 0.439 102 G N 0.454 109.268 108.800 0.023 0.000 2.503 102 G HA2 -0.172 3.788 3.960 0.000 0.000 0.221 102 G HA3 -0.172 3.788 3.960 0.000 0.000 0.221 102 G C 0.677 175.579 174.900 0.003 0.000 1.131 102 G CA 0.724 45.837 45.100 0.022 0.000 0.756 102 G HN 0.447 nan 8.290 nan 0.000 0.572 103 E N 1.045 121.237 120.200 -0.013 0.000 2.227 103 E HA 0.322 4.672 4.350 0.000 0.000 0.282 103 E C -2.359 174.207 176.600 -0.057 0.000 1.015 103 E CA -2.475 53.906 56.400 -0.031 0.000 0.823 103 E CB 1.395 31.069 29.700 -0.044 0.000 1.081 103 E HN 0.050 nan 8.360 nan 0.000 0.396 104 P HA -0.017 nan 4.420 nan 0.000 0.268 104 P C -0.386 176.824 177.300 -0.150 0.000 1.204 104 P CA -0.168 62.898 63.100 -0.057 0.000 0.768 104 P CB 0.452 32.156 31.700 0.006 0.000 0.842 105 V N 3.757 123.527 119.914 -0.239 0.000 2.540 105 V HA 0.040 4.160 4.120 0.000 0.000 0.297 105 V C 0.781 176.485 176.094 -0.650 0.000 1.024 105 V CA 0.554 62.524 62.300 -0.551 0.000 1.105 105 V CB -0.306 31.097 31.823 -0.699 0.000 0.938 105 V HN 0.561 nan 8.190 nan 0.000 0.482 106 T N 5.949 120.111 114.554 -0.654 0.000 2.907 106 T HA 0.691 5.041 4.350 0.000 0.000 0.284 106 T C -0.582 173.671 174.700 -0.745 0.000 1.004 106 T CA -0.049 61.748 62.100 -0.506 0.000 1.063 106 T CB 0.811 69.543 68.868 -0.227 0.000 0.992 106 T HN 0.340 nan 8.240 nan 0.000 0.483 107 F N 0.913 120.814 119.950 -0.082 0.000 2.532 107 F HA 0.599 5.126 4.527 0.000 0.000 0.321 107 F C 0.522 176.272 175.800 -0.082 0.000 1.089 107 F CA -0.849 57.087 58.000 -0.107 0.000 0.926 107 F CB 2.266 41.167 39.000 -0.166 0.000 1.168 107 F HN 0.404 nan 8.300 nan 0.000 0.459 108 T N 0.773 115.385 114.554 0.097 0.000 2.916 108 T HA 0.685 5.035 4.350 0.000 0.000 0.298 108 T C -0.839 173.880 174.700 0.031 0.000 1.031 108 T CA -0.969 61.159 62.100 0.045 0.000 0.993 108 T CB 1.757 70.637 68.868 0.020 0.000 1.045 108 T HN 0.733 nan 8.240 nan 0.000 0.454 109 S N 0.795 116.504 115.700 0.015 0.000 2.625 109 S HA 0.564 5.034 4.470 0.000 0.000 0.271 109 S C -0.731 173.875 174.600 0.009 0.000 1.161 109 S CA -0.771 57.433 58.200 0.007 0.000 0.820 109 S CB 1.677 64.867 63.200 -0.015 0.000 1.137 109 S HN 0.406 nan 8.310 nan 0.000 0.470 110 D N 0.740 121.150 120.400 0.016 0.000 2.327 110 D HA 0.160 4.800 4.640 0.000 0.000 0.205 110 D C 0.174 176.488 176.300 0.023 0.000 0.989 110 D CA 0.439 54.450 54.000 0.019 0.000 0.873 110 D CB -0.101 40.714 40.800 0.024 0.000 0.955 110 D HN 0.510 nan 8.370 nan 0.000 0.515 111 N N 1.234 119.949 118.700 0.025 0.000 2.400 111 N HA -0.011 4.729 4.740 0.000 0.000 0.267 111 N C 0.711 176.222 175.510 0.001 0.000 1.208 111 N CA 0.125 53.197 53.050 0.037 0.000 0.951 111 N CB 0.739 39.265 38.487 0.065 0.000 1.227 111 N HN -0.241 nan 8.380 nan 0.000 0.488 112 K N 1.345 121.754 120.400 0.015 0.000 2.167 112 K HA 0.062 4.382 4.320 0.000 0.000 0.203 112 K C 1.463 178.053 176.600 -0.017 0.000 1.052 112 K CA 1.105 57.390 56.287 -0.004 0.000 0.956 112 K CB -0.078 32.425 32.500 0.004 0.000 0.735 112 K HN 0.511 nan 8.250 nan 0.000 0.451 113 T N 1.305 115.872 114.554 0.022 0.000 2.746 113 T HA -0.139 4.211 4.350 0.000 0.000 0.267 113 T C 1.651 176.341 174.700 -0.015 0.000 1.039 113 T CA 1.235 63.365 62.100 0.050 0.000 1.142 113 T CB -0.300 68.688 68.868 0.201 0.000 0.866 113 T HN 0.112 nan 8.240 nan 0.000 0.444 114 L N 1.128 122.210 121.223 -0.235 0.000 2.012 114 L HA 0.010 4.350 4.340 0.000 0.000 0.210 114 L C 2.234 178.977 176.870 -0.210 0.000 1.073 114 L CA 1.530 56.055 54.840 -0.525 0.000 0.748 114 L CB -0.926 40.705 42.059 -0.714 0.000 0.891 114 L HN 0.151 nan 8.230 nan 0.000 0.431 115 L N -0.184 120.953 121.223 -0.143 0.000 2.079 115 L HA -0.237 4.103 4.340 0.000 0.000 0.210 115 L C 2.402 179.225 176.870 -0.079 0.000 1.081 115 L CA 1.886 56.667 54.840 -0.099 0.000 0.752 115 L CB -0.630 41.397 42.059 -0.054 0.000 0.896 115 L HN 0.442 nan 8.230 nan 0.000 0.433 116 E N -1.673 118.479 120.200 -0.080 0.000 2.051 116 E HA -0.254 4.096 4.350 0.000 0.000 0.192 116 E C 2.146 178.689 176.600 -0.094 0.000 0.991 116 E CA 1.779 58.113 56.400 -0.111 0.000 0.799 116 E CB -0.339 29.249 29.700 -0.186 0.000 0.748 116 E HN 0.580 nan 8.360 nan 0.000 0.449 117 Y N 0.176 120.461 120.300 -0.026 0.000 2.274 117 Y HA -0.215 4.336 4.550 0.000 0.000 0.290 117 Y C 2.305 178.259 175.900 0.091 0.000 1.145 117 Y CA 0.539 58.689 58.100 0.084 0.000 1.203 117 Y CB 0.074 38.596 38.460 0.103 0.000 0.984 117 Y HN -0.078 nan 8.280 nan 0.000 0.533 118 V N 0.264 120.234 119.914 0.092 0.000 2.270 118 V HA -0.299 3.821 4.120 0.000 0.000 0.245 118 V C 1.992 177.924 176.094 -0.270 0.000 1.043 118 V CA 1.898 64.075 62.300 -0.205 0.000 1.014 118 V CB -0.566 30.988 31.823 -0.449 0.000 0.645 118 V HN 0.483 nan 8.190 nan 0.000 0.447 119 N N 0.200 118.805 118.700 -0.159 0.000 2.069 119 N HA -0.236 4.504 4.740 0.000 0.000 0.191 119 N C 1.950 177.442 175.510 -0.031 0.000 1.031 119 N CA 1.893 54.903 53.050 -0.067 0.000 0.852 119 N CB -0.242 38.238 38.487 -0.011 0.000 1.018 119 N HN 0.676 nan 8.380 nan 0.000 0.423 120 E N 1.359 121.551 120.200 -0.014 0.000 2.097 120 E HA -0.180 4.170 4.350 0.000 0.000 0.196 120 E C 1.984 178.606 176.600 0.036 0.000 1.000 120 E CA 1.052 57.466 56.400 0.025 0.000 0.804 120 E CB -0.391 29.337 29.700 0.047 0.000 0.740 120 E HN 0.333 nan 8.360 nan 0.000 0.454 121 L N -0.382 120.828 121.223 -0.022 0.000 2.095 121 L HA 0.276 4.616 4.340 0.000 0.000 0.204 121 L C 0.721 177.538 176.870 -0.088 0.000 1.080 121 L CA 1.578 56.375 54.840 -0.072 0.000 0.759 121 L CB -0.096 41.733 42.059 -0.384 0.000 0.914 121 L HN 0.128 nan 8.230 nan 0.000 0.439 122 A N -0.783 121.919 122.820 -0.197 0.000 2.763 122 A HA 0.568 4.888 4.320 0.000 0.000 0.325 122 A C -0.512 177.117 177.584 0.076 0.000 1.209 122 A CA -0.154 51.709 52.037 -0.290 0.000 0.764 122 A CB 0.087 18.479 19.000 -1.014 0.000 1.120 122 A HN 0.335 nan 8.150 nan 0.000 0.463 123 D N 0.045 120.570 120.400 0.208 0.000 2.738 123 D HA 0.078 4.718 4.640 0.000 0.000 0.345 123 D C 0.236 176.650 176.300 0.190 0.000 1.465 123 D CA 0.353 54.497 54.000 0.241 0.000 0.935 123 D CB 0.649 41.552 40.800 0.171 0.000 1.543 123 D HN 0.419 nan 8.370 nan 0.000 0.399 124 D N -0.955 119.565 120.400 0.199 0.000 2.846 124 D HA -0.011 4.629 4.640 0.000 0.000 0.200 124 D C 0.676 177.060 176.300 0.140 0.000 1.421 124 D CA 0.054 54.139 54.000 0.141 0.000 1.400 124 D CB 0.648 41.507 40.800 0.098 0.000 1.461 124 D HN -0.080 nan 8.370 nan 0.000 0.352 125 D N 0.471 120.966 120.400 0.158 0.000 2.277 125 D HA -0.062 4.578 4.640 0.000 0.000 0.208 125 D C 1.784 178.210 176.300 0.209 0.000 0.962 125 D CA 0.258 54.341 54.000 0.139 0.000 0.865 125 D CB -0.015 40.846 40.800 0.102 0.000 0.939 125 D HN 0.191 nan 8.370 nan 0.000 0.510 126 F N 2.457 122.485 119.950 0.130 0.000 2.113 126 F HA -0.174 4.353 4.527 0.000 0.000 0.297 126 F C 1.628 177.464 175.800 0.060 0.000 1.103 126 F CA 1.300 59.357 58.000 0.095 0.000 1.248 126 F CB -0.076 38.952 39.000 0.046 0.000 0.999 126 F HN -0.219 nan 8.300 nan 0.000 0.475 127 D N 0.698 121.097 120.400 -0.003 0.000 2.103 127 D HA -0.222 4.418 4.640 0.000 0.000 0.190 127 D C 1.841 178.067 176.300 -0.123 0.000 0.997 127 D CA 1.879 55.811 54.000 -0.112 0.000 0.833 127 D CB -0.858 39.956 40.800 0.024 0.000 0.961 127 D HN 0.386 nan 8.370 nan 0.000 0.447 128 D N 0.294 120.673 120.400 -0.035 0.000 2.218 128 D HA -0.106 4.534 4.640 0.000 0.000 0.204 128 D C 2.105 178.389 176.300 -0.027 0.000 0.976 128 D CA 0.379 54.367 54.000 -0.020 0.000 0.853 128 D CB 0.058 40.865 40.800 0.011 0.000 0.939 128 D HN 0.241 nan 8.370 nan 0.000 0.481 129 I N 0.601 121.150 120.570 -0.034 0.000 2.333 129 I HA -0.120 4.051 4.170 0.000 0.000 0.246 129 I C 2.395 178.524 176.117 0.019 0.000 1.106 129 I CA 0.332 61.641 61.300 0.014 0.000 1.411 129 I CB -0.856 37.175 38.000 0.050 0.000 1.082 129 I HN 0.007 nan 8.210 nan 0.000 0.420 130 L N 1.551 122.685 121.223 -0.149 0.000 2.042 130 L HA -0.193 4.148 4.340 0.000 0.000 0.210 130 L C 2.193 178.950 176.870 -0.188 0.000 1.076 130 L CA 1.807 56.505 54.840 -0.235 0.000 0.749 130 L CB -0.978 40.773 42.059 -0.513 0.000 0.893 130 L HN 0.231 nan 8.230 nan 0.000 0.432 131 N N -0.184 118.438 118.700 -0.131 0.000 2.061 131 N HA -0.211 4.529 4.740 0.000 0.000 0.193 131 N C 1.633 177.104 175.510 -0.065 0.000 1.030 131 N CA 1.678 54.683 53.050 -0.075 0.000 0.856 131 N CB -0.104 38.359 38.487 -0.041 0.000 1.023 131 N HN 0.456 nan 8.380 nan 0.000 0.424 132 E N 0.049 120.223 120.200 -0.045 0.000 2.268 132 E HA -0.062 4.289 4.350 0.000 0.000 0.195 132 E C 1.657 178.220 176.600 -0.061 0.000 0.995 132 E CA 0.729 57.107 56.400 -0.036 0.000 0.836 132 E CB -0.231 29.470 29.700 0.003 0.000 0.763 132 E HN 0.432 nan 8.360 nan 0.000 0.491 133 T N 0.516 115.010 114.554 -0.100 0.000 2.851 133 T HA -0.036 4.315 4.350 0.000 0.000 0.262 133 T C 2.198 176.758 174.700 -0.234 0.000 1.043 133 T CA 0.750 62.724 62.100 -0.210 0.000 1.140 133 T CB -0.080 68.477 68.868 -0.519 0.000 0.872 133 T HN -0.035 nan 8.240 nan 0.000 0.446 134 V N 2.226 122.016 119.914 -0.207 0.000 2.261 134 V HA -0.184 3.936 4.120 0.000 0.000 0.246 134 V C 2.573 178.616 176.094 -0.085 0.000 1.047 134 V CA 1.745 63.962 62.300 -0.138 0.000 1.015 134 V CB -0.639 31.131 31.823 -0.089 0.000 0.642 134 V HN 0.456 nan 8.190 nan 0.000 0.446 135 K N 0.552 120.903 120.400 -0.081 0.000 2.034 135 K HA -0.296 4.024 4.320 0.000 0.000 0.214 135 K C 1.948 178.460 176.600 -0.145 0.000 1.051 135 K CA 2.479 58.702 56.287 -0.107 0.000 0.931 135 K CB -0.467 31.951 32.500 -0.137 0.000 0.715 135 K HN 0.581 nan 8.250 nan 0.000 0.446 136 N N 0.614 119.233 118.700 -0.134 0.000 2.120 136 N HA -0.168 4.572 4.740 0.000 0.000 0.188 136 N C 2.042 177.505 175.510 -0.078 0.000 1.024 136 N CA 1.767 54.752 53.050 -0.109 0.000 0.852 136 N CB -0.172 38.271 38.487 -0.075 0.000 1.003 136 N HN 0.479 nan 8.380 nan 0.000 0.424 137 M N -0.323 119.226 119.600 -0.085 0.000 2.319 137 M HA 0.081 4.561 4.480 0.000 0.000 0.265 137 M C 1.620 177.907 176.300 -0.023 0.000 1.068 137 M CA 1.306 56.566 55.300 -0.067 0.000 1.118 137 M CB 0.080 32.632 32.600 -0.081 0.000 1.395 137 M HN -0.152 nan 8.290 nan 0.000 0.435 138 S N 1.443 117.143 115.700 -0.001 0.000 2.395 138 S HA -0.001 4.469 4.470 0.000 0.000 0.225 138 S C 1.443 176.114 174.600 0.119 0.000 1.027 138 S CA 1.564 59.805 58.200 0.070 0.000 0.965 138 S CB -0.490 62.760 63.200 0.085 0.000 0.812 138 S HN 0.657 nan 8.310 nan 0.000 0.482 139 N N 0.783 119.532 118.700 0.081 0.000 2.250 139 N HA 0.022 4.762 4.740 0.000 0.000 0.181 139 N C 1.674 177.209 175.510 0.041 0.000 1.017 139 N CA 0.805 53.934 53.050 0.132 0.000 0.866 139 N CB 0.091 38.606 38.487 0.047 0.000 0.985 139 N HN 0.307 nan 8.380 nan 0.000 0.429 140 K N -1.207 119.192 120.400 -0.000 0.000 2.313 140 K HA 0.237 4.557 4.320 0.000 0.000 0.197 140 K C 1.052 177.630 176.600 -0.037 0.000 1.061 140 K CA 0.706 56.982 56.287 -0.019 0.000 0.980 140 K CB 0.847 33.337 32.500 -0.017 0.000 0.888 140 K HN 0.214 nan 8.250 nan 0.000 0.502 141 G N 1.524 110.303 108.800 -0.036 0.000 2.238 141 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 141 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 141 G C 0.005 174.867 174.900 -0.064 0.000 0.996 141 G CA -0.062 45.014 45.100 -0.041 0.000 0.632 141 G HN 0.264 nan 8.290 nan 0.000 0.503 142 I N -0.115 120.393 120.570 -0.103 0.000 2.771 142 I HA 0.598 4.768 4.170 0.000 0.000 0.291 142 I C -2.149 173.818 176.117 -0.250 0.000 1.527 142 I CA -0.823 60.351 61.300 -0.210 0.000 1.024 142 I CB 2.138 39.955 38.000 -0.304 0.000 1.388 142 I HN 0.049 nan 8.210 nan 0.000 0.447 143 E N 4.875 124.906 120.200 -0.282 0.000 2.256 143 E HA 0.478 4.828 4.350 0.000 0.000 0.268 143 E C -2.132 174.358 176.600 -0.183 0.000 0.877 143 E CA -0.317 55.976 56.400 -0.178 0.000 0.757 143 E CB 1.348 31.006 29.700 -0.071 0.000 1.183 143 E HN 0.391 nan 8.360 nan 0.000 0.418 144 Y N 3.082 123.477 120.300 0.158 0.000 2.361 144 Y HA 0.603 5.153 4.550 0.000 0.000 0.332 144 Y C -0.363 175.762 175.900 0.374 0.000 1.101 144 Y CA -0.858 57.352 58.100 0.183 0.000 1.137 144 Y CB 1.079 39.643 38.460 0.174 0.000 1.207 144 Y HN 0.513 nan 8.280 nan 0.000 0.463 145 W N 3.629 125.171 121.300 0.403 0.000 2.915 145 W HA 0.442 5.102 4.660 0.000 0.000 0.337 145 W C -1.898 174.743 176.519 0.204 0.000 1.102 145 W CA -1.777 55.779 57.345 0.352 0.000 1.224 145 W CB 0.311 29.982 29.460 0.351 0.000 1.416 145 W HN 0.568 nan 8.180 nan 0.000 0.503 146 H N 5.189 124.412 119.070 0.255 0.000 2.504 146 H HA 0.431 4.987 4.556 0.000 0.000 0.322 146 H C -2.424 172.921 175.328 0.029 0.000 1.055 146 H CA -2.173 53.809 56.048 -0.110 0.000 1.231 146 H CB 2.255 31.539 29.762 -0.797 0.000 1.417 146 H HN 0.189 nan 8.280 nan 0.000 0.472 147 P HA 0.204 nan 4.420 nan 0.000 0.292 147 P C -1.235 175.871 177.300 -0.322 0.000 1.287 147 P CA -0.210 62.683 63.100 -0.346 0.000 0.800 147 P CB 0.539 32.108 31.700 -0.218 0.000 0.945 148 F N 0.874 120.629 119.950 -0.325 0.000 2.678 148 F HA 0.523 5.050 4.527 0.000 0.000 0.308 148 F C -1.602 174.205 175.800 0.011 0.000 1.118 148 F CA -1.625 56.419 58.000 0.073 0.000 0.959 148 F CB 1.108 40.190 39.000 0.136 0.000 1.305 148 F HN 0.176 nan 8.300 nan 0.000 0.443 149 V N 2.520 122.446 119.914 0.021 0.000 2.461 149 V HA 0.524 4.644 4.120 0.000 0.000 0.275 149 V C 0.170 176.130 176.094 -0.222 0.000 1.047 149 V CA 0.914 63.155 62.300 -0.099 0.000 0.955 149 V CB 0.470 32.373 31.823 0.134 0.000 0.988 149 V HN 1.157 nan 8.190 nan 0.000 0.471 150 D N 3.721 123.930 120.400 -0.318 0.000 2.363 150 D HA 0.423 5.063 4.640 0.000 0.000 0.240 150 D C 1.208 177.477 176.300 -0.050 0.000 1.236 150 D CA 0.390 54.245 54.000 -0.241 0.000 0.927 150 D CB 0.436 41.104 40.800 -0.219 0.000 1.150 150 D HN 1.133 nan 8.370 nan 0.000 0.458 151 E N -1.337 118.861 120.200 -0.003 0.000 2.204 151 E HA 0.104 4.454 4.350 0.000 0.000 0.195 151 E C 2.128 178.740 176.600 0.021 0.000 0.990 151 E CA 1.903 58.320 56.400 0.029 0.000 0.821 151 E CB -1.162 28.564 29.700 0.043 0.000 0.750 151 E HN 0.908 nan 8.360 nan 0.000 0.477 152 E N -0.779 119.427 120.200 0.010 0.000 2.481 152 E HA 0.350 4.700 4.350 0.000 0.000 0.195 152 E C 1.919 178.541 176.600 0.036 0.000 1.047 152 E CA 1.140 57.552 56.400 0.020 0.000 0.867 152 E CB -0.647 29.062 29.700 0.016 0.000 0.858 152 E HN 1.525 nan 8.360 nan 0.000 0.513 153 G N -0.278 108.546 108.800 0.040 0.000 2.176 153 G HA2 -0.184 3.776 3.960 0.000 0.000 0.232 153 G HA3 -0.184 3.776 3.960 0.000 0.000 0.232 153 G C 0.250 175.248 174.900 0.163 0.000 0.986 153 G CA 0.284 45.434 45.100 0.084 0.000 0.643 153 G HN 0.391 nan 8.290 nan 0.000 0.522 154 E N -0.726 119.535 120.200 0.102 0.000 2.280 154 E HA 0.588 4.938 4.350 0.000 0.000 0.264 154 E C -0.288 176.291 176.600 -0.035 0.000 1.064 154 E CA -0.959 55.520 56.400 0.131 0.000 0.900 154 E CB 0.895 30.644 29.700 0.082 0.000 1.123 154 E HN 0.133 nan 8.360 nan 0.000 0.418 155 F N 1.626 121.354 119.950 -0.369 0.000 2.427 155 F HA 0.176 4.703 4.527 0.000 0.000 0.352 155 F C 0.190 175.829 175.800 -0.270 0.000 1.100 155 F CA 0.245 57.915 58.000 -0.550 0.000 1.191 155 F CB 0.575 39.084 39.000 -0.818 0.000 1.128 155 F HN 0.134 nan 8.300 nan 0.000 0.533 156 D N 3.764 123.578 120.400 -0.975 0.000 2.559 156 D HA 0.388 5.028 4.640 0.000 0.000 0.250 156 D C -1.712 174.213 176.300 -0.624 0.000 1.135 156 D CA -0.161 53.379 54.000 -0.767 0.000 0.955 156 D CB 1.997 42.275 40.800 -0.870 0.000 1.442 156 D HN 0.430 nan 8.370 nan 0.000 0.471 157 Y N -1.387 118.760 120.300 -0.255 0.000 2.479 157 Y HA 0.698 5.248 4.550 0.000 0.000 0.338 157 Y C -1.618 174.277 175.900 -0.007 0.000 1.055 157 Y CA -1.024 56.996 58.100 -0.132 0.000 1.023 157 Y CB 1.124 39.403 38.460 -0.302 0.000 1.287 157 Y HN 0.040 nan 8.280 nan 0.000 0.447 158 V N 4.870 124.877 119.914 0.155 0.000 2.760 158 V HA 0.350 4.470 4.120 0.000 0.000 0.309 158 V C -0.137 176.138 176.094 0.301 0.000 1.077 158 V CA -1.034 61.351 62.300 0.142 0.000 0.910 158 V CB 2.371 34.269 31.823 0.125 0.000 1.008 158 V HN 0.942 nan 8.190 nan 0.000 0.424 159 I N 3.286 124.036 120.570 0.301 0.000 2.752 159 I HA 0.113 4.283 4.170 0.000 0.000 0.287 159 I C -0.846 175.553 176.117 0.469 0.000 1.188 159 I CA 0.556 62.128 61.300 0.454 0.000 1.427 159 I CB 0.324 38.522 38.000 0.330 0.000 1.365 159 I HN 0.588 nan 8.210 nan 0.000 0.585 160 F N 8.724 128.840 119.950 0.278 0.000 2.564 160 F HA 0.424 4.951 4.527 0.000 0.000 0.361 160 F C -2.080 173.834 175.800 0.189 0.000 1.161 160 F CA -2.566 55.546 58.000 0.188 0.000 1.198 160 F CB 0.371 39.487 39.000 0.194 0.000 1.424 160 F HN 0.278 nan 8.300 nan 0.000 0.517 161 P HA -0.119 nan 4.420 nan 0.000 0.255 161 P C 0.464 177.858 177.300 0.158 0.000 1.151 161 P CA 0.628 63.786 63.100 0.096 0.000 0.767 161 P CB 0.676 32.375 31.700 -0.001 0.000 0.736 162 A N 4.807 127.749 122.820 0.205 0.000 2.070 162 A HA -0.200 4.120 4.320 0.000 0.000 0.220 162 A C 1.603 179.331 177.584 0.240 0.000 1.159 162 A CA 1.514 53.737 52.037 0.310 0.000 0.656 162 A CB -0.670 18.414 19.000 0.141 0.000 0.800 162 A HN 0.583 nan 8.150 nan 0.000 0.453 163 E N 0.287 120.580 120.200 0.155 0.000 2.427 163 E HA -0.039 4.311 4.350 0.000 0.000 0.196 163 E C 1.231 177.910 176.600 0.131 0.000 1.028 163 E CA 1.118 57.622 56.400 0.174 0.000 0.864 163 E CB -0.211 29.558 29.700 0.116 0.000 0.813 163 E HN 0.741 nan 8.360 nan 0.000 0.514 164 E N -0.206 120.017 120.200 0.038 0.000 2.452 164 E HA 0.105 4.455 4.350 0.000 0.000 0.197 164 E C 0.008 176.536 176.600 -0.119 0.000 1.022 164 E CA -0.036 56.322 56.400 -0.071 0.000 0.890 164 E CB 0.292 29.929 29.700 -0.104 0.000 0.918 164 E HN 0.162 nan 8.360 nan 0.000 0.496 165 M N 0.661 120.248 119.600 -0.022 0.000 2.342 165 M HA 0.413 4.893 4.480 0.000 0.000 0.332 165 M C -0.251 175.997 176.300 -0.088 0.000 1.166 165 M CA -0.490 54.793 55.300 -0.028 0.000 1.086 165 M CB 0.918 33.540 32.600 0.037 0.000 1.541 165 M HN -0.118 nan 8.290 nan 0.000 0.462 166 I N 1.290 121.803 120.570 -0.095 0.000 2.548 166 I HA 0.446 4.616 4.170 0.000 0.000 0.287 166 I C -1.106 174.986 176.117 -0.042 0.000 1.103 166 I CA -0.598 60.678 61.300 -0.040 0.000 1.049 166 I CB 2.211 40.170 38.000 -0.068 0.000 1.232 166 I HN 0.214 nan 8.210 nan 0.000 0.429 167 V N 7.028 126.938 119.914 -0.008 0.000 2.483 167 V HA 0.554 4.674 4.120 0.000 0.000 0.297 167 V C -0.581 175.519 176.094 0.011 0.000 1.027 167 V CA -0.608 61.672 62.300 -0.033 0.000 0.855 167 V CB 2.375 34.148 31.823 -0.084 0.000 0.995 167 V HN 0.416 nan 8.190 nan 0.000 0.424 168 V N 4.999 124.916 119.914 0.005 0.000 2.709 168 V HA 0.888 5.008 4.120 0.000 0.000 0.308 168 V C -0.250 175.852 176.094 0.013 0.000 1.062 168 V CA -0.300 62.010 62.300 0.016 0.000 0.901 168 V CB 1.692 33.526 31.823 0.019 0.000 1.003 168 V HN 0.947 nan 8.190 nan 0.000 0.425 240 G N 0.503 109.423 108.800 0.199 0.000 2.527 240 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 240 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 240 G C 0.291 175.291 174.900 0.166 0.000 1.177 240 G CA 0.876 46.071 45.100 0.159 0.000 0.695 240 G HN 0.473 nan 8.290 nan 0.000 0.517 241 R N 0.160 120.779 120.500 0.199 0.000 2.674 241 R HA 1.018 5.358 4.340 0.000 0.000 0.266 241 R C 0.894 177.335 176.300 0.235 0.000 1.016 241 R CA 0.562 56.770 56.100 0.181 0.000 1.062 241 R CB -0.074 30.328 30.300 0.170 0.000 1.142 241 R HN 2.017 nan 8.270 nan 0.000 0.517 242 V N 1.534 121.563 119.914 0.193 0.000 2.720 242 V HA 0.273 4.393 4.120 0.000 0.000 0.307 242 V C -1.159 175.108 176.094 0.288 0.000 1.071 242 V CA -0.551 61.863 62.300 0.191 0.000 1.199 242 V CB 0.234 32.119 31.823 0.103 0.000 0.900 242 V HN 0.861 nan 8.190 nan 0.000 0.494 243 P HA 0.258 nan 4.420 nan 0.000 0.255 243 P C -0.331 177.052 177.300 0.139 0.000 1.427 243 P CA 0.357 63.668 63.100 0.351 0.000 0.863 243 P CB -0.459 31.512 31.700 0.450 0.000 1.444 244 I N -3.547 117.037 120.570 0.024 0.000 2.785 244 I HA 0.563 4.733 4.170 0.000 0.000 0.302 244 I C -0.737 175.292 176.117 -0.146 0.000 1.069 244 I CA -1.898 59.363 61.300 -0.065 0.000 1.045 244 I CB 2.287 40.245 38.000 -0.071 0.000 1.236 244 I HN -0.378 nan 8.210 nan 0.000 0.429 245 I N 5.404 125.918 120.570 -0.093 0.000 2.354 245 I HA 0.417 4.587 4.170 0.000 0.000 0.286 245 I C -2.321 173.692 176.117 -0.173 0.000 1.007 245 I CA -1.917 59.251 61.300 -0.219 0.000 1.167 245 I CB 1.593 39.447 38.000 -0.242 0.000 1.320 245 I HN 0.395 nan 8.210 nan 0.000 0.458 246 P HA 0.211 nan 4.420 nan 0.000 0.281 246 P C -0.996 175.960 177.300 -0.574 0.000 1.252 246 P CA -0.106 62.892 63.100 -0.169 0.000 0.778 246 P CB 0.455 32.169 31.700 0.025 0.000 0.895 247 F N 2.505 122.269 119.950 -0.310 0.000 2.359 247 F HA 0.343 4.870 4.527 0.000 0.000 0.369 247 F C 1.148 176.793 175.800 -0.257 0.000 1.084 247 F CA -0.729 57.093 58.000 -0.297 0.000 1.096 247 F CB 1.367 40.125 39.000 -0.404 0.000 1.335 247 F HN -0.014 nan 8.300 nan 0.000 0.457 248 K N 1.403 121.768 120.400 -0.059 0.000 2.270 248 K HA 0.064 4.384 4.320 0.000 0.000 0.276 248 K C 0.816 177.402 176.600 -0.023 0.000 1.023 248 K CA -0.238 56.012 56.287 -0.062 0.000 0.955 248 K CB 0.898 33.369 32.500 -0.049 0.000 0.975 248 K HN 0.428 nan 8.250 nan 0.000 0.471 249 N N 1.768 120.454 118.700 -0.023 0.000 2.148 249 N HA -0.076 4.664 4.740 0.000 0.000 0.186 249 N C -0.111 175.413 175.510 0.024 0.000 1.031 249 N CA 1.317 54.371 53.050 0.007 0.000 0.848 249 N CB 0.331 38.829 38.487 0.019 0.000 1.005 249 N HN 0.550 nan 8.380 nan 0.000 0.427 250 N N -0.968 117.749 118.700 0.030 0.000 3.379 250 N HA 0.072 4.812 4.740 0.000 0.000 0.350 250 N C 0.391 175.912 175.510 0.019 0.000 1.553 250 N CA -0.402 52.670 53.050 0.037 0.000 0.712 250 N CB 0.122 38.666 38.487 0.095 0.000 1.880 250 N HN -0.115 nan 8.380 nan 0.000 0.648 251 E N 0.589 120.802 120.200 0.022 0.000 2.170 251 E HA -0.020 4.330 4.350 0.000 0.000 0.191 251 E C 0.536 177.148 176.600 0.020 0.000 0.981 251 E CA 1.292 57.701 56.400 0.014 0.000 0.830 251 E CB 0.044 29.750 29.700 0.009 0.000 0.775 251 E HN 0.504 nan 8.360 nan 0.000 0.470 252 E N -0.154 120.069 120.200 0.038 0.000 2.481 252 E HA 0.109 4.459 4.350 0.000 0.000 0.195 252 E C 0.301 176.911 176.600 0.016 0.000 1.047 252 E CA 0.331 56.751 56.400 0.033 0.000 0.867 252 E CB -0.137 29.597 29.700 0.056 0.000 0.858 252 E HN 0.186 nan 8.360 nan 0.000 0.513 253 M N -0.558 119.051 119.600 0.015 0.000 2.682 253 M HA -0.204 4.277 4.480 0.000 0.000 0.196 253 M C -0.368 175.917 176.300 -0.025 0.000 0.542 253 M CA 0.214 55.509 55.300 -0.008 0.000 0.593 253 M CB -2.081 30.512 32.600 -0.013 0.000 2.183 253 M HN 0.047 nan 8.290 nan 0.000 0.663 254 V N -2.601 117.298 119.914 -0.025 0.000 2.743 254 V HA 0.705 4.825 4.120 0.000 0.000 0.301 254 V C 0.880 176.922 176.094 -0.086 0.000 1.057 254 V CA -0.510 61.732 62.300 -0.098 0.000 1.006 254 V CB 1.808 33.515 31.823 -0.195 0.000 1.024 254 V HN 0.331 nan 8.190 nan 0.000 0.473 255 S N 0.708 116.320 115.700 -0.148 0.000 2.584 255 S HA 0.084 4.554 4.470 0.000 0.000 0.270 255 S C 0.847 175.374 174.600 -0.122 0.000 1.346 255 S CA 0.359 58.499 58.200 -0.100 0.000 1.018 255 S CB 0.554 63.671 63.200 -0.138 0.000 0.899 255 S HN 0.928 nan 8.310 nan 0.000 0.542 256 D N 1.455 121.897 120.400 0.071 0.000 2.144 256 D HA -0.105 4.535 4.640 0.000 0.000 0.199 256 D C 1.692 177.829 176.300 -0.272 0.000 0.984 256 D CA 0.960 55.069 54.000 0.181 0.000 0.834 256 D CB -0.215 40.815 40.800 0.382 0.000 0.955 256 D HN 0.431 nan 8.370 nan 0.000 0.465 257 L N 0.807 121.769 121.223 -0.434 0.000 2.357 257 L HA -0.225 4.115 4.340 0.000 0.000 0.220 257 L C 1.782 178.096 176.870 -0.926 0.000 1.123 257 L CA 1.533 55.807 54.840 -0.944 0.000 0.782 257 L CB -0.287 41.230 42.059 -0.903 0.000 0.910 257 L HN -0.149 nan 8.230 nan 0.000 0.442 258 K N -0.358 119.530 120.400 -0.853 0.000 2.147 258 K HA -0.140 4.180 4.320 0.000 0.000 0.205 258 K C 1.453 177.562 176.600 -0.818 0.000 1.049 258 K CA 1.889 57.633 56.287 -0.904 0.000 0.936 258 K CB -0.412 31.405 32.500 -1.140 0.000 0.722 258 K HN 0.459 nan 8.250 nan 0.000 0.446 259 F N -0.750 119.011 119.950 -0.315 0.000 2.765 259 F HA 0.146 4.673 4.527 0.000 0.000 0.302 259 F C 0.423 176.198 175.800 -0.041 0.000 1.111 259 F CA -0.306 57.610 58.000 -0.140 0.000 1.359 259 F CB 0.134 39.103 39.000 -0.052 0.000 1.097 259 F HN 0.092 nan 8.300 nan 0.000 0.577 260 Y N -2.451 117.868 120.300 0.031 0.000 2.888 260 Y HA 0.403 4.954 4.550 0.000 0.000 0.260 260 Y C 1.244 177.126 175.900 -0.029 0.000 1.113 260 Y CA -1.380 56.725 58.100 0.009 0.000 1.237 260 Y CB -1.207 37.269 38.460 0.027 0.000 1.307 260 Y HN -0.132 nan 8.280 nan 0.000 0.580 261 K N 1.268 121.573 120.400 -0.158 0.000 2.097 261 K HA -0.165 4.155 4.320 0.000 0.000 0.206 261 K C 0.776 177.371 176.600 -0.009 0.000 1.049 261 K CA 2.017 58.200 56.287 -0.173 0.000 0.933 261 K CB -0.075 32.194 32.500 -0.385 0.000 0.717 261 K HN 0.324 nan 8.250 nan 0.000 0.442 262 D N 1.037 121.434 120.400 -0.006 0.000 2.133 262 D HA -0.182 4.458 4.640 0.000 0.000 0.195 262 D C 1.976 178.324 176.300 0.080 0.000 0.997 262 D CA 1.052 55.072 54.000 0.034 0.000 0.840 262 D CB -0.089 40.722 40.800 0.019 0.000 0.947 262 D HN 0.240 nan 8.370 nan 0.000 0.452 263 L N 0.292 121.574 121.223 0.099 0.000 2.005 263 L HA -0.102 4.238 4.340 0.000 0.000 0.207 263 L C 2.644 179.601 176.870 0.145 0.000 1.072 263 L CA 0.729 55.629 54.840 0.099 0.000 0.744 263 L CB -0.455 41.638 42.059 0.057 0.000 0.895 263 L HN 0.000 nan 8.230 nan 0.000 0.433 264 I N 0.149 120.835 120.570 0.192 0.000 2.194 264 I HA -0.329 3.842 4.170 0.000 0.000 0.246 264 I C 2.178 178.482 176.117 0.312 0.000 1.093 264 I CA 1.266 62.731 61.300 0.276 0.000 1.355 264 I CB -0.471 37.782 38.000 0.422 0.000 1.046 264 I HN 0.315 nan 8.210 nan 0.000 0.413 265 D N 0.818 121.379 120.400 0.270 0.000 2.097 265 D HA -0.154 4.486 4.640 0.000 0.000 0.195 265 D C 1.918 178.329 176.300 0.184 0.000 0.989 265 D CA 1.234 55.374 54.000 0.232 0.000 0.827 265 D CB -0.457 40.451 40.800 0.179 0.000 0.966 265 D HN 0.292 nan 8.370 nan 0.000 0.456 266 N N -0.034 118.759 118.700 0.155 0.000 2.084 266 N HA -0.174 4.566 4.740 0.000 0.000 0.190 266 N C 1.733 177.320 175.510 0.129 0.000 1.030 266 N CA 0.617 53.737 53.050 0.116 0.000 0.849 266 N CB -0.711 37.828 38.487 0.086 0.000 1.012 266 N HN 0.304 nan 8.380 nan 0.000 0.423 267 Y N 1.524 121.844 120.300 0.033 0.000 2.165 267 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 267 Y C 1.584 177.489 175.900 0.008 0.000 1.155 267 Y CA 1.647 59.740 58.100 -0.010 0.000 1.164 267 Y CB -0.064 38.374 38.460 -0.036 0.000 0.978 267 Y HN 0.049 nan 8.280 nan 0.000 0.513 268 D N -1.044 119.555 120.400 0.332 0.000 2.144 268 D HA -0.152 4.489 4.640 0.000 0.000 0.200 268 D C 2.340 178.753 176.300 0.190 0.000 0.978 268 D CA 1.577 55.777 54.000 0.334 0.000 0.833 268 D CB -0.328 40.649 40.800 0.295 0.000 0.961 268 D HN 0.250 nan 8.370 nan 0.000 0.470 269 S N 0.189 115.969 115.700 0.134 0.000 2.356 269 S HA -0.087 4.383 4.470 0.000 0.000 0.223 269 S C 2.174 176.809 174.600 0.058 0.000 1.032 269 S CA 0.548 58.800 58.200 0.086 0.000 1.005 269 S CB -0.199 63.044 63.200 0.071 0.000 0.867 269 S HN 0.251 nan 8.310 nan 0.000 0.449 270 I N 1.535 122.120 120.570 0.024 0.000 2.179 270 I HA -0.194 3.976 4.170 0.000 0.000 0.242 270 I C 2.389 178.508 176.117 0.004 0.000 1.088 270 I CA 1.277 62.568 61.300 -0.015 0.000 1.357 270 I CB -0.714 37.232 38.000 -0.090 0.000 1.051 270 I HN 0.315 nan 8.210 nan 0.000 0.409 271 T N -0.536 114.029 114.554 0.020 0.000 2.904 271 T HA -0.085 4.265 4.350 0.000 0.000 0.267 271 T C 2.026 176.787 174.700 0.101 0.000 1.059 271 T CA 1.369 63.515 62.100 0.077 0.000 1.137 271 T CB -0.082 68.915 68.868 0.215 0.000 0.879 271 T HN 0.252 nan 8.240 nan 0.000 0.467 272 S N 1.455 117.215 115.700 0.100 0.000 2.395 272 S HA -0.014 4.456 4.470 0.000 0.000 0.225 272 S C 2.479 177.122 174.600 0.072 0.000 1.027 272 S CA 0.627 58.875 58.200 0.079 0.000 0.965 272 S CB -0.240 63.004 63.200 0.073 0.000 0.812 272 S HN 0.433 nan 8.310 nan 0.000 0.482 273 S N 1.648 117.388 115.700 0.065 0.000 2.368 273 S HA -0.099 4.372 4.470 0.000 0.000 0.225 273 S C 2.083 176.728 174.600 0.074 0.000 1.030 273 S CA 1.546 59.781 58.200 0.058 0.000 0.999 273 S CB -0.692 62.534 63.200 0.042 0.000 0.844 273 S HN 0.565 nan 8.310 nan 0.000 0.459 274 T N 2.357 116.965 114.554 0.089 0.000 2.867 274 T HA 0.035 4.385 4.350 0.000 0.000 0.268 274 T C 1.795 176.656 174.700 0.269 0.000 1.057 274 T CA 0.903 63.090 62.100 0.146 0.000 1.136 274 T CB -0.203 68.756 68.868 0.152 0.000 0.874 274 T HN 0.194 nan 8.240 nan 0.000 0.466 275 M N 1.393 121.106 119.600 0.188 0.000 2.132 275 M HA -0.051 4.429 4.480 0.000 0.000 0.263 275 M C 1.731 178.137 176.300 0.177 0.000 1.065 275 M CA 1.315 56.718 55.300 0.171 0.000 1.122 275 M CB -1.050 31.588 32.600 0.064 0.000 1.365 275 M HN 0.133 nan 8.290 nan 0.000 0.411 276 D N -0.077 120.396 120.400 0.122 0.000 2.144 276 D HA -0.100 4.540 4.640 0.000 0.000 0.199 276 D C 2.113 178.479 176.300 0.110 0.000 0.984 276 D CA 1.193 55.251 54.000 0.097 0.000 0.834 276 D CB -0.183 40.657 40.800 0.066 0.000 0.955 276 D HN 0.199 nan 8.370 nan 0.000 0.465 277 S N -0.327 115.437 115.700 0.107 0.000 2.368 277 S HA -0.112 4.358 4.470 0.000 0.000 0.225 277 S C 1.772 176.403 174.600 0.052 0.000 1.030 277 S CA 0.565 58.794 58.200 0.049 0.000 0.999 277 S CB -0.353 62.832 63.200 -0.025 0.000 0.844 277 S HN 0.212 nan 8.310 nan 0.000 0.459 278 F N 1.316 121.280 119.950 0.023 0.000 2.134 278 F HA -0.121 4.406 4.527 0.000 0.000 0.299 278 F C 2.887 178.739 175.800 0.086 0.000 1.097 278 F CA 1.282 59.296 58.000 0.023 0.000 1.264 278 F CB -0.476 38.518 39.000 -0.010 0.000 1.001 278 F HN 0.153 nan 8.300 nan 0.000 0.479 279 S N -0.316 115.536 115.700 0.253 0.000 2.355 279 S HA -0.173 4.297 4.470 0.000 0.000 0.222 279 S C 1.720 176.398 174.600 0.129 0.000 1.031 279 S CA 1.613 59.910 58.200 0.161 0.000 0.993 279 S CB -0.331 62.933 63.200 0.107 0.000 0.859 279 S HN 0.289 nan 8.310 nan 0.000 0.453 280 D N 0.484 120.953 120.400 0.114 0.000 2.144 280 D HA -0.050 4.590 4.640 0.000 0.000 0.200 280 D C 1.492 177.836 176.300 0.074 0.000 0.978 280 D CA 0.596 54.638 54.000 0.070 0.000 0.833 280 D CB -0.573 40.257 40.800 0.051 0.000 0.961 280 D HN 0.454 nan 8.370 nan 0.000 0.470 281 F N 1.712 121.638 119.950 -0.039 0.000 2.271 281 F HA -0.251 4.276 4.527 0.000 0.000 0.302 281 F C 2.023 177.798 175.800 -0.042 0.000 1.063 281 F CA 1.268 59.230 58.000 -0.063 0.000 1.362 281 F CB 0.140 39.078 39.000 -0.103 0.000 1.060 281 F HN -0.124 nan 8.300 nan 0.000 0.521 282 Q N -0.371 119.451 119.800 0.036 0.000 2.245 282 Q HA -0.034 4.306 4.340 0.000 0.000 0.201 282 Q C 0.622 176.561 176.000 -0.103 0.000 0.955 282 Q CA 0.751 56.538 55.803 -0.027 0.000 0.870 282 Q CB -0.325 28.448 28.738 0.058 0.000 0.945 282 Q HN 0.432 nan 8.270 nan 0.000 0.461 283 Q N 1.147 120.892 119.800 -0.092 0.000 2.490 283 Q HA 0.262 4.603 4.340 0.000 0.000 0.226 283 Q C -0.493 175.414 176.000 -0.155 0.000 1.132 283 Q CA -0.250 55.498 55.803 -0.091 0.000 0.928 283 Q CB 0.184 28.894 28.738 -0.046 0.000 1.299 283 Q HN 0.281 nan 8.270 nan 0.000 0.528 284 I N 1.571 122.013 120.570 -0.213 0.000 2.618 284 I HA 0.022 4.192 4.170 0.000 0.000 0.284 284 I C 0.260 176.160 176.117 -0.361 0.000 1.146 284 I CA -0.087 60.997 61.300 -0.360 0.000 1.425 284 I CB 0.640 38.352 38.000 -0.479 0.000 1.383 284 I HN 0.049 nan 8.210 nan 0.000 0.562 285 V N 7.507 127.207 119.914 -0.357 0.000 2.370 285 V HA 0.290 4.410 4.120 0.000 0.000 0.283 285 V C -0.613 175.307 176.094 -0.290 0.000 1.023 285 V CA -0.541 61.627 62.300 -0.219 0.000 0.857 285 V CB 0.981 32.733 31.823 -0.118 0.000 0.985 285 V HN 0.372 nan 8.190 nan 0.000 0.443 286 Y N 3.330 123.614 120.300 -0.026 0.000 2.330 286 Y HA 0.534 5.084 4.550 0.000 0.000 0.336 286 Y C 0.214 176.071 175.900 -0.071 0.000 1.036 286 Y CA -0.751 57.335 58.100 -0.023 0.000 1.125 286 Y CB 1.692 40.179 38.460 0.044 0.000 1.194 286 Y HN 0.324 nan 8.280 nan 0.000 0.469 287 V N 5.749 125.710 119.914 0.078 0.000 2.350 287 V HA 0.262 4.382 4.120 0.000 0.000 0.276 287 V C -0.246 175.851 176.094 0.005 0.000 1.028 287 V CA -0.749 61.558 62.300 0.011 0.000 0.860 287 V CB 0.931 32.754 31.823 0.000 0.000 0.990 287 V HN 0.598 nan 8.190 nan 0.000 0.453 288 L N 5.765 126.949 121.223 -0.065 0.000 2.272 288 L HA 0.505 4.845 4.340 0.000 0.000 0.284 288 L C 0.559 177.420 176.870 -0.015 0.000 1.045 288 L CA -0.276 54.514 54.840 -0.083 0.000 0.842 288 L CB 0.765 42.643 42.059 -0.302 0.000 1.224 288 L HN 0.714 nan 8.230 nan 0.000 0.430 289 K N 1.435 121.852 120.400 0.028 0.000 2.234 289 K HA 0.524 4.844 4.320 0.000 0.000 0.277 289 K C 0.730 177.369 176.600 0.065 0.000 1.038 289 K CA 0.234 56.544 56.287 0.038 0.000 0.888 289 K CB 0.561 33.080 32.500 0.030 0.000 1.091 289 K HN 0.770 nan 8.250 nan 0.000 0.467 290 N N 0.946 119.683 118.700 0.062 0.000 2.688 290 N HA -0.178 4.562 4.740 0.000 0.000 0.258 290 N C -0.114 175.458 175.510 0.102 0.000 1.016 290 N CA 1.112 54.200 53.050 0.063 0.000 0.747 290 N CB -2.351 36.158 38.487 0.036 0.000 0.895 290 N HN 1.335 nan 8.380 nan 0.000 0.543 291 Y N 0.287 120.576 120.300 -0.018 0.000 2.526 291 Y HA 0.348 4.899 4.550 0.000 0.000 0.330 291 Y C 1.298 177.196 175.900 -0.003 0.000 1.156 291 Y CA 0.505 58.596 58.100 -0.015 0.000 1.419 291 Y CB 0.780 39.209 38.460 -0.051 0.000 1.250 291 Y HN 0.548 nan 8.280 nan 0.000 0.540 292 D N 3.214 123.337 120.400 -0.462 0.000 2.084 292 D HA 0.010 4.650 4.640 0.000 0.000 0.196 292 D C 0.803 176.749 176.300 -0.591 0.000 0.985 292 D CA 1.344 55.093 54.000 -0.418 0.000 0.826 292 D CB -0.262 40.399 40.800 -0.231 0.000 0.978 292 D HN 0.766 nan 8.370 nan 0.000 0.456 293 G N -1.396 106.762 108.800 -1.071 0.000 2.442 293 G HA2 0.383 4.343 3.960 0.000 0.000 0.249 293 G HA3 0.383 4.343 3.960 0.000 0.000 0.249 293 G C 0.706 175.377 174.900 -0.382 0.000 1.263 293 G CA 0.364 45.100 45.100 -0.608 0.000 0.846 293 G HN 0.360 nan 8.290 nan 0.000 0.555 294 E N 0.613 120.728 120.200 -0.141 0.000 2.122 294 E HA 0.056 4.406 4.350 0.000 0.000 0.190 294 E C 1.507 178.132 176.600 0.043 0.000 0.977 294 E CA 0.838 57.215 56.400 -0.039 0.000 0.820 294 E CB -1.127 28.555 29.700 -0.031 0.000 0.770 294 E HN 1.059 nan 8.360 nan 0.000 0.462 295 N N 1.929 120.664 118.700 0.058 0.000 2.520 295 N HA 0.324 5.064 4.740 0.000 0.000 0.273 295 N C -1.432 174.186 175.510 0.179 0.000 1.155 295 N CA -0.631 52.476 53.050 0.096 0.000 0.967 295 N CB 0.382 38.913 38.487 0.074 0.000 1.092 295 N HN 0.159 nan 8.380 nan 0.000 0.457 296 P HA 0.082 nan 4.420 nan 0.000 0.226 296 P C 1.818 179.217 177.300 0.164 0.000 1.161 296 P CA 1.323 64.510 63.100 0.145 0.000 0.804 296 P CB 0.140 31.888 31.700 0.080 0.000 0.829 297 K N 0.731 121.209 120.400 0.129 0.000 2.009 297 K HA -0.194 4.126 4.320 0.000 0.000 0.210 297 K C 2.319 179.004 176.600 0.140 0.000 1.049 297 K CA 2.456 58.812 56.287 0.116 0.000 0.929 297 K CB -2.084 30.465 32.500 0.081 0.000 0.714 297 K HN 0.298 nan 8.250 nan 0.000 0.440 298 E N 0.187 120.477 120.200 0.150 0.000 2.136 298 E HA -0.229 4.121 4.350 0.000 0.000 0.202 298 E C 1.878 178.592 176.600 0.190 0.000 1.019 298 E CA 1.855 58.348 56.400 0.155 0.000 0.819 298 E CB -0.978 28.813 29.700 0.153 0.000 0.739 298 E HN 0.748 nan 8.360 nan 0.000 0.458 299 F N 2.024 122.042 119.950 0.113 0.000 2.051 299 F HA -0.162 4.365 4.527 0.000 0.000 0.296 299 F C 2.725 178.511 175.800 -0.023 0.000 1.122 299 F CA 2.989 61.009 58.000 0.033 0.000 1.201 299 F CB -0.534 38.390 39.000 -0.126 0.000 0.978 299 F HN 0.237 nan 8.300 nan 0.000 0.472 300 T N 0.317 114.861 114.554 -0.016 0.000 2.788 300 T HA -0.092 4.258 4.350 0.000 0.000 0.268 300 T C 2.157 176.771 174.700 -0.144 0.000 1.044 300 T CA 1.124 63.143 62.100 -0.134 0.000 1.139 300 T CB -1.037 67.874 68.868 0.072 0.000 0.867 300 T HN 0.371 nan 8.240 nan 0.000 0.454 301 A N 2.112 124.931 122.820 -0.002 0.000 1.854 301 A HA -0.056 4.264 4.320 0.000 0.000 0.214 301 A C 2.238 179.889 177.584 0.112 0.000 1.192 301 A CA 1.596 53.715 52.037 0.137 0.000 0.611 301 A CB -1.080 18.021 19.000 0.169 0.000 0.832 301 A HN 0.555 nan 8.150 nan 0.000 0.442 302 N N -0.852 117.866 118.700 0.030 0.000 2.205 302 N HA -0.157 4.583 4.740 0.000 0.000 0.186 302 N C 1.645 177.128 175.510 -0.045 0.000 1.015 302 N CA 1.241 54.322 53.050 0.050 0.000 0.862 302 N CB -0.122 38.371 38.487 0.011 0.000 0.986 302 N HN 0.434 nan 8.380 nan 0.000 0.429 303 L N 0.561 121.613 121.223 -0.284 0.000 2.162 303 L HA 0.076 4.416 4.340 0.000 0.000 0.205 303 L C 2.109 178.819 176.870 -0.267 0.000 1.086 303 L CA 1.339 55.962 54.840 -0.361 0.000 0.778 303 L CB -0.286 41.333 42.059 -0.733 0.000 0.928 303 L HN -0.045 nan 8.230 nan 0.000 0.446 304 R N -2.082 118.244 120.500 -0.291 0.000 2.093 304 R HA -0.078 4.262 4.340 0.000 0.000 0.224 304 R C 1.656 177.659 176.300 -0.494 0.000 1.101 304 R CA 1.689 57.547 56.100 -0.403 0.000 0.979 304 R CB -0.136 29.863 30.300 -0.501 0.000 0.877 304 R HN 0.485 nan 8.270 nan 0.000 0.441 305 Y N -1.782 118.438 120.300 -0.134 0.000 2.498 305 Y HA 0.224 4.774 4.550 0.000 0.000 0.259 305 Y C 0.424 176.044 175.900 -0.465 0.000 1.086 305 Y CA -0.194 57.759 58.100 -0.246 0.000 1.287 305 Y CB 0.641 38.963 38.460 -0.231 0.000 1.146 305 Y HN -0.006 nan 8.280 nan 0.000 0.523 306 H N -1.758 117.343 119.070 0.052 0.000 2.797 306 H HA 0.411 4.967 4.556 0.000 0.000 0.372 306 H C 0.617 175.921 175.328 -0.039 0.000 1.168 306 H CA 0.216 56.270 56.048 0.010 0.000 1.163 306 H CB 1.806 31.575 29.762 0.013 0.000 1.778 306 H HN 0.085 nan 8.280 nan 0.000 0.551 307 S N 1.357 117.111 115.700 0.090 0.000 2.603 307 S HA 0.161 4.631 4.470 0.000 0.000 0.229 307 S C 0.836 175.441 174.600 0.007 0.000 0.972 307 S CA 0.198 58.411 58.200 0.021 0.000 0.935 307 S CB -0.173 63.041 63.200 0.023 0.000 0.769 307 S HN 0.226 nan 8.310 nan 0.000 0.536 308 V N 1.710 121.638 119.914 0.023 0.000 2.472 308 V HA 0.557 4.677 4.120 0.000 0.000 0.290 308 V C -0.271 175.810 176.094 -0.023 0.000 1.037 308 V CA -0.759 61.545 62.300 0.007 0.000 0.908 308 V CB 1.465 33.297 31.823 0.014 0.000 0.985 308 V HN 0.380 nan 8.190 nan 0.000 0.454 309 I N 3.590 124.165 120.570 0.008 0.000 2.389 309 I HA 0.551 4.721 4.170 0.000 0.000 0.288 309 I C 0.333 176.524 176.117 0.124 0.000 0.999 309 I CA -0.544 60.799 61.300 0.070 0.000 1.129 309 I CB 1.718 39.768 38.000 0.083 0.000 1.288 309 I HN 0.746 nan 8.210 nan 0.000 0.444 310 K N 5.599 126.105 120.400 0.177 0.000 2.183 310 K HA 0.769 5.089 4.320 0.000 0.000 0.274 310 K C -0.991 175.697 176.600 0.147 0.000 1.009 310 K CA -0.400 55.957 56.287 0.116 0.000 0.888 310 K CB 1.700 34.230 32.500 0.050 0.000 1.078 310 K HN 0.410 nan 8.250 nan 0.000 0.459 311 V N 2.280 122.248 119.914 0.089 0.000 2.686 311 V HA 0.577 4.697 4.120 0.000 0.000 0.306 311 V C 0.165 176.276 176.094 0.028 0.000 1.065 311 V CA -0.242 62.110 62.300 0.087 0.000 0.894 311 V CB 1.949 33.842 31.823 0.118 0.000 1.004 311 V HN 1.186 nan 8.190 nan 0.000 0.424 312 S N 3.240 118.941 115.700 0.003 0.000 2.721 312 S HA 0.981 5.451 4.470 0.000 0.000 0.296 312 S C 0.679 175.282 174.600 0.004 0.000 1.093 312 S CA 0.094 58.289 58.200 -0.008 0.000 0.959 312 S CB 1.337 64.516 63.200 -0.034 0.000 1.301 312 S HN 2.203 nan 8.310 nan 0.000 0.550 313 G N 0.906 109.705 108.800 -0.002 0.000 2.566 313 G HA2 -0.229 3.731 3.960 0.000 0.000 0.280 313 G HA3 -0.229 3.731 3.960 0.000 0.000 0.280 313 G C -0.346 174.560 174.900 0.009 0.000 1.225 313 G CA 0.537 45.638 45.100 0.003 0.000 0.966 313 G HN 0.804 nan 8.290 nan 0.000 0.560 314 D N 1.650 122.058 120.400 0.013 0.000 2.462 314 D HA 0.354 4.994 4.640 0.000 0.000 0.221 314 D C 1.441 177.753 176.300 0.021 0.000 1.173 314 D CA 0.780 54.788 54.000 0.015 0.000 0.831 314 D CB 0.246 41.053 40.800 0.011 0.000 1.001 314 D HN 0.617 nan 8.370 nan 0.000 0.499 315 G N 0.223 109.040 108.800 0.028 0.000 2.679 315 G HA2 0.522 4.483 3.960 0.000 0.000 0.202 315 G HA3 0.522 4.483 3.960 0.000 0.000 0.202 315 G C 0.494 175.421 174.900 0.045 0.000 1.566 315 G CA 0.396 45.519 45.100 0.038 0.000 1.074 315 G HN 0.343 nan 8.290 nan 0.000 0.564 316 G N -3.296 105.540 108.800 0.059 0.000 2.351 316 G HA2 0.454 4.414 3.960 0.000 0.000 0.279 316 G HA3 0.454 4.414 3.960 0.000 0.000 0.279 316 G C -1.996 172.951 174.900 0.078 0.000 1.297 316 G CA 0.057 45.197 45.100 0.066 0.000 0.886 316 G HN 1.214 nan 8.290 nan 0.000 0.493 317 V N 1.493 121.458 119.914 0.084 0.000 2.525 317 V HA 0.512 4.632 4.120 0.000 0.000 0.299 317 V C -1.221 174.929 176.094 0.092 0.000 1.034 317 V CA -0.903 61.461 62.300 0.107 0.000 0.863 317 V CB 1.657 33.574 31.823 0.157 0.000 0.999 317 V HN 0.659 nan 8.190 nan 0.000 0.423 318 D N 2.718 123.161 120.400 0.072 0.000 2.163 318 D HA 0.544 5.185 4.640 0.000 0.000 0.248 318 D C 0.069 176.383 176.300 0.022 0.000 1.035 318 D CA -0.081 53.942 54.000 0.037 0.000 0.872 318 D CB 2.517 43.326 40.800 0.015 0.000 1.183 318 D HN 0.665 nan 8.370 nan 0.000 0.445 319 T N -0.902 113.629 114.554 -0.038 0.000 2.823 319 T HA 0.596 4.946 4.350 0.000 0.000 0.279 319 T C -0.014 174.595 174.700 -0.151 0.000 0.998 319 T CA -0.880 61.124 62.100 -0.161 0.000 0.994 319 T CB 0.887 69.616 68.868 -0.233 0.000 0.960 319 T HN 0.168 nan 8.240 nan 0.000 0.448 320 L N 3.025 124.136 121.223 -0.185 0.000 2.276 320 L HA 0.556 4.896 4.340 0.000 0.000 0.286 320 L C 0.532 177.294 176.870 -0.179 0.000 1.024 320 L CA -0.758 54.000 54.840 -0.138 0.000 0.826 320 L CB 1.281 43.281 42.059 -0.098 0.000 1.211 320 L HN 0.588 nan 8.230 nan 0.000 0.422 321 R N 1.929 122.336 120.500 -0.155 0.000 2.664 321 R HA 0.711 5.051 4.340 0.000 0.000 0.286 321 R C -0.290 175.971 176.300 -0.064 0.000 0.967 321 R CA -0.561 55.424 56.100 -0.191 0.000 0.933 321 R CB 2.001 32.136 30.300 -0.275 0.000 1.146 321 R HN 0.703 nan 8.270 nan 0.000 0.468 322 A N 2.283 125.089 122.820 -0.023 0.000 2.462 322 A HA 0.066 4.386 4.320 0.000 0.000 0.243 322 A C -0.177 177.494 177.584 0.145 0.000 1.076 322 A CA -0.014 52.061 52.037 0.062 0.000 0.773 322 A CB 0.324 19.368 19.000 0.073 0.000 1.010 322 A HN 0.802 nan 8.150 nan 0.000 0.493 323 E N 1.187 121.420 120.200 0.055 0.000 2.301 323 E HA 0.473 4.824 4.350 0.000 0.000 0.275 323 E C -1.068 175.498 176.600 -0.057 0.000 1.030 323 E CA -0.328 56.079 56.400 0.010 0.000 0.852 323 E CB 0.551 30.245 29.700 -0.009 0.000 1.060 323 E HN 0.551 nan 8.360 nan 0.000 0.401 324 I N 6.148 126.616 120.570 -0.170 0.000 2.355 324 I HA 0.238 4.408 4.170 0.000 0.000 0.288 324 I C -1.750 174.249 176.117 -0.197 0.000 0.999 324 I CA -1.959 59.173 61.300 -0.280 0.000 1.163 324 I CB 1.647 39.258 38.000 -0.649 0.000 1.316 324 I HN 0.448 nan 8.210 nan 0.000 0.454 325 P HA 0.096 nan 4.420 nan 0.000 0.235 325 P C 1.143 178.414 177.300 -0.048 0.000 1.725 325 P CA -0.038 63.022 63.100 -0.066 0.000 0.894 325 P CB 0.269 31.948 31.700 -0.035 0.000 1.704 326 V N 0.235 120.109 119.914 -0.067 0.000 2.324 326 V HA -0.256 3.864 4.120 0.000 0.000 0.250 326 V C 2.211 178.302 176.094 -0.005 0.000 1.060 326 V CA 2.204 64.502 62.300 -0.003 0.000 1.042 326 V CB -0.750 31.077 31.823 0.007 0.000 0.650 326 V HN 0.225 nan 8.190 nan 0.000 0.450 327 D N 0.054 120.440 120.400 -0.024 0.000 2.077 327 D HA -0.098 4.542 4.640 0.000 0.000 0.196 327 D C 2.452 178.743 176.300 -0.015 0.000 0.986 327 D CA 1.851 55.841 54.000 -0.017 0.000 0.829 327 D CB -0.269 40.517 40.800 -0.023 0.000 0.983 327 D HN 0.496 nan 8.370 nan 0.000 0.453 328 S N 1.239 116.927 115.700 -0.019 0.000 2.356 328 S HA -0.149 4.321 4.470 0.000 0.000 0.223 328 S C 2.219 176.806 174.600 -0.021 0.000 1.032 328 S CA 1.265 59.454 58.200 -0.018 0.000 1.005 328 S CB -0.506 62.683 63.200 -0.018 0.000 0.867 328 S HN 0.355 nan 8.310 nan 0.000 0.449 329 A N 2.304 125.110 122.820 -0.022 0.000 1.873 329 A HA -0.038 4.282 4.320 0.000 0.000 0.218 329 A C 2.480 180.038 177.584 -0.043 0.000 1.193 329 A CA 2.155 54.172 52.037 -0.033 0.000 0.629 329 A CB -1.459 17.530 19.000 -0.018 0.000 0.826 329 A HN 0.627 nan 8.150 nan 0.000 0.447 330 A N -0.528 122.279 122.820 -0.022 0.000 1.940 330 A HA -0.197 4.123 4.320 0.000 0.000 0.219 330 A C 2.135 179.710 177.584 -0.016 0.000 1.176 330 A CA 2.231 54.259 52.037 -0.015 0.000 0.631 330 A CB -0.440 18.563 19.000 0.004 0.000 0.814 330 A HN 0.607 nan 8.150 nan 0.000 0.446 331 K N -0.567 119.824 120.400 -0.015 0.000 2.103 331 K HA -0.150 4.170 4.320 0.000 0.000 0.204 331 K C 1.978 178.569 176.600 -0.016 0.000 1.052 331 K CA 1.540 57.821 56.287 -0.011 0.000 0.945 331 K CB -0.083 32.411 32.500 -0.009 0.000 0.722 331 K HN 0.418 nan 8.250 nan 0.000 0.443 332 E N 0.858 121.041 120.200 -0.029 0.000 2.028 332 E HA -0.102 4.248 4.350 0.000 0.000 0.190 332 E C 1.843 178.414 176.600 -0.048 0.000 0.984 332 E CA 1.222 57.602 56.400 -0.034 0.000 0.800 332 E CB -0.237 29.439 29.700 -0.040 0.000 0.758 332 E HN 0.279 nan 8.360 nan 0.000 0.448 333 L N 0.768 121.933 121.223 -0.096 0.000 2.137 333 L HA -0.271 4.069 4.340 0.000 0.000 0.213 333 L C 2.608 179.474 176.870 -0.007 0.000 1.085 333 L CA 1.845 56.587 54.840 -0.162 0.000 0.760 333 L CB -0.472 41.421 42.059 -0.276 0.000 0.893 333 L HN 0.351 nan 8.230 nan 0.000 0.434 334 E N 0.151 120.359 120.200 0.014 0.000 2.051 334 E HA -0.268 4.082 4.350 0.000 0.000 0.192 334 E C 2.362 178.990 176.600 0.046 0.000 0.991 334 E CA 1.157 57.587 56.400 0.051 0.000 0.799 334 E CB 0.052 29.770 29.700 0.031 0.000 0.748 334 E HN 0.316 nan 8.360 nan 0.000 0.449 335 R N 0.429 120.942 120.500 0.021 0.000 2.062 335 R HA -0.117 4.223 4.340 0.000 0.000 0.231 335 R C 2.473 178.783 176.300 0.017 0.000 1.136 335 R CA 1.538 57.645 56.100 0.013 0.000 0.948 335 R CB -0.390 29.911 30.300 0.002 0.000 0.845 335 R HN 0.211 nan 8.270 nan 0.000 0.430 336 I N 1.137 121.722 120.570 0.024 0.000 2.185 336 I HA -0.389 3.781 4.170 0.000 0.000 0.246 336 I C 2.833 178.950 176.117 0.001 0.000 1.088 336 I CA 1.642 62.963 61.300 0.034 0.000 1.347 336 I CB -0.376 37.675 38.000 0.085 0.000 1.041 336 I HN 0.456 nan 8.210 nan 0.000 0.415 337 Q N 0.358 120.194 119.800 0.059 0.000 2.084 337 Q HA -0.294 4.046 4.340 0.000 0.000 0.202 337 Q C 1.803 177.806 176.000 0.005 0.000 0.978 337 Q CA 2.383 58.164 55.803 -0.036 0.000 0.844 337 Q CB -0.086 28.756 28.738 0.173 0.000 0.898 337 Q HN 0.589 nan 8.270 nan 0.000 0.426 338 D N -0.226 120.201 120.400 0.046 0.000 2.097 338 D HA -0.182 4.458 4.640 0.000 0.000 0.197 338 D C 1.507 177.811 176.300 0.008 0.000 0.984 338 D CA 1.553 55.581 54.000 0.046 0.000 0.826 338 D CB 0.114 40.919 40.800 0.010 0.000 0.973 338 D HN 0.263 nan 8.370 nan 0.000 0.460 339 E N -0.514 119.668 120.200 -0.030 0.000 2.085 339 E HA -0.166 4.184 4.350 0.000 0.000 0.194 339 E C 2.047 178.578 176.600 -0.115 0.000 0.994 339 E CA 0.530 56.897 56.400 -0.054 0.000 0.801 339 E CB -0.144 29.533 29.700 -0.037 0.000 0.743 339 E HN 0.235 nan 8.360 nan 0.000 0.453 340 L N 0.143 121.252 121.223 -0.190 0.000 2.021 340 L HA -0.242 4.098 4.340 0.000 0.000 0.215 340 L C 1.924 178.483 176.870 -0.517 0.000 1.074 340 L CA 1.833 56.448 54.840 -0.374 0.000 0.760 340 L CB -0.663 41.020 42.059 -0.626 0.000 0.889 340 L HN 0.216 nan 8.230 nan 0.000 0.433 341 Y N -0.777 119.298 120.300 -0.375 0.000 2.293 341 Y HA -0.200 4.350 4.550 0.000 0.000 0.291 341 Y C 2.504 178.168 175.900 -0.393 0.000 1.137 341 Y CA 1.376 59.225 58.100 -0.418 0.000 1.202 341 Y CB -0.084 38.242 38.460 -0.224 0.000 0.990 341 Y HN 0.185 nan 8.280 nan 0.000 0.537 342 K N -0.680 119.644 120.400 -0.127 0.000 2.021 342 K HA -0.083 4.237 4.320 0.000 0.000 0.205 342 K C 2.228 178.737 176.600 -0.153 0.000 1.047 342 K CA 1.316 57.530 56.287 -0.122 0.000 0.943 342 K CB -0.225 32.229 32.500 -0.076 0.000 0.725 342 K HN 0.013 nan 8.250 nan 0.000 0.439 343 S N 0.714 116.330 115.700 -0.140 0.000 2.440 343 S HA -0.130 4.340 4.470 0.000 0.000 0.238 343 S C 1.665 176.234 174.600 -0.052 0.000 1.010 343 S CA 1.240 59.406 58.200 -0.057 0.000 0.972 343 S CB -0.042 63.175 63.200 0.028 0.000 0.774 343 S HN 0.399 nan 8.310 nan 0.000 0.501 344 A N -0.016 122.597 122.820 -0.345 0.000 2.308 344 A HA 0.318 4.638 4.320 0.000 0.000 0.217 344 A C 0.643 177.996 177.584 -0.386 0.000 1.216 344 A CA -0.169 51.562 52.037 -0.510 0.000 0.864 344 A CB -0.163 17.848 19.000 -1.649 0.000 0.902 344 A HN 0.354 nan 8.150 nan 0.000 0.499 345 Q N -1.170 118.461 119.800 -0.281 0.000 2.423 345 Q HA -0.223 4.117 4.340 0.000 0.000 0.332 345 Q C 0.250 176.110 176.000 -0.234 0.000 1.355 345 Q CA 0.389 56.068 55.803 -0.207 0.000 0.947 345 Q CB -1.632 27.025 28.738 -0.135 0.000 1.189 345 Q HN 0.879 nan 8.270 nan 0.000 0.418 346 A N -0.718 121.919 122.820 -0.305 0.000 2.261 346 A HA 0.818 5.138 4.320 0.000 0.000 0.323 346 A C -0.338 177.182 177.584 -0.105 0.000 1.107 346 A CA -0.523 51.388 52.037 -0.211 0.000 0.883 346 A CB 1.472 20.263 19.000 -0.348 0.000 1.251 346 A HN 0.150 nan 8.150 nan 0.000 0.502 347 V N 1.319 121.171 119.914 -0.103 0.000 2.435 347 V HA 0.339 4.459 4.120 0.000 0.000 0.290 347 V C -0.892 175.141 176.094 -0.102 0.000 1.030 347 V CA -0.363 61.779 62.300 -0.263 0.000 0.881 347 V CB 1.609 33.035 31.823 -0.661 0.000 0.983 347 V HN 0.882 nan 8.190 nan 0.000 0.445 348 D N 4.005 124.202 120.400 -0.338 0.000 2.427 348 D HA 0.236 4.876 4.640 0.000 0.000 0.226 348 D C 0.323 176.453 176.300 -0.284 0.000 1.076 348 D CA -0.397 53.300 54.000 -0.506 0.000 0.849 348 D CB 0.715 40.829 40.800 -1.143 0.000 1.052 348 D HN 0.710 nan 8.370 nan 0.000 0.515 349 N N 1.994 120.607 118.700 -0.145 0.000 2.451 349 N HA 0.062 4.803 4.740 0.000 0.000 0.264 349 N C -0.070 175.409 175.510 -0.052 0.000 1.167 349 N CA -0.585 52.410 53.050 -0.091 0.000 0.898 349 N CB 0.488 38.948 38.487 -0.046 0.000 1.176 349 N HN 0.011 nan 8.380 nan 0.000 0.507 350 S N 2.361 118.017 115.700 -0.072 0.000 2.572 350 S HA 0.122 4.592 4.470 0.000 0.000 0.267 350 S C -1.873 172.704 174.600 -0.038 0.000 1.361 350 S CA -0.428 57.748 58.200 -0.040 0.000 1.009 350 S CB 0.157 63.330 63.200 -0.045 0.000 0.888 350 S HN 0.377 nan 8.310 nan 0.000 0.553 351 P HA 0.328 nan 4.420 nan 0.000 0.286 351 P C -0.838 176.450 177.300 -0.021 0.000 1.269 351 P CA -0.475 62.615 63.100 -0.016 0.000 0.787 351 P CB 0.520 32.217 31.700 -0.006 0.000 0.920 352 E N 1.919 122.107 120.200 -0.021 0.000 2.104 352 E HA 0.065 4.416 4.350 0.000 0.000 0.278 352 E C 0.635 177.226 176.600 -0.015 0.000 1.127 352 E CA 0.233 56.619 56.400 -0.023 0.000 0.897 352 E CB -0.270 29.416 29.700 -0.024 0.000 1.043 352 E HN 0.346 nan 8.360 nan 0.000 0.410 353 T N 4.268 118.813 114.554 -0.015 0.000 2.624 353 T HA -0.193 4.157 4.350 0.000 0.000 0.266 353 T C 1.079 175.774 174.700 -0.009 0.000 1.050 353 T CA 1.006 63.099 62.100 -0.010 0.000 1.163 353 T CB -0.172 68.690 68.868 -0.010 0.000 0.861 353 T HN 0.415 nan 8.240 nan 0.000 0.443 354 I N 2.151 122.714 120.570 -0.012 0.000 2.533 354 I HA 0.195 4.365 4.170 0.000 0.000 0.284 354 I C 1.486 177.598 176.117 -0.008 0.000 1.109 354 I CA -0.370 60.924 61.300 -0.010 0.000 1.412 354 I CB 0.129 38.122 38.000 -0.013 0.000 1.396 354 I HN 0.226 nan 8.210 nan 0.000 0.543 355 G N 4.605 113.402 108.800 -0.005 0.000 3.353 355 G HA2 0.296 4.256 3.960 0.000 0.000 0.247 355 G HA3 0.296 4.256 3.960 0.000 0.000 0.247 355 G C 0.891 175.789 174.900 -0.002 0.000 1.025 355 G CA 0.176 45.274 45.100 -0.003 0.000 1.863 355 G HN 0.932 nan 8.290 nan 0.000 0.635 356 G N -0.130 108.668 108.800 -0.004 0.000 2.707 356 G HA2 0.195 4.155 3.960 0.000 0.000 0.198 356 G HA3 0.195 4.155 3.960 0.000 0.000 0.198 356 G C 1.477 176.376 174.900 -0.001 0.000 1.065 356 G CA 0.661 45.759 45.100 -0.003 0.000 0.763 356 G HN 0.490 nan 8.290 nan 0.000 0.625 357 G N 1.137 109.936 108.800 -0.003 0.000 2.657 357 G HA2 0.163 4.123 3.960 0.000 0.000 0.210 357 G HA3 0.163 4.123 3.960 0.000 0.000 0.210 357 G C 1.477 176.382 174.900 0.009 0.000 1.145 357 G CA 1.339 46.440 45.100 0.000 0.000 0.776 357 G HN 0.623 nan 8.290 nan 0.000 0.540 358 A N 0.202 123.027 122.820 0.009 0.000 1.943 358 A HA 0.232 4.552 4.320 0.000 0.000 0.213 358 A C 1.877 179.468 177.584 0.012 0.000 1.181 358 A CA 1.301 53.345 52.037 0.012 0.000 0.653 358 A CB -0.522 18.485 19.000 0.011 0.000 0.833 358 A HN 0.468 nan 8.150 nan 0.000 0.451 359 T N -2.856 111.704 114.554 0.009 0.000 2.856 359 T HA 0.404 4.754 4.350 0.000 0.000 0.306 359 T C 1.503 176.208 174.700 0.008 0.000 1.062 359 T CA -0.036 62.069 62.100 0.007 0.000 1.083 359 T CB 1.049 69.920 68.868 0.005 0.000 0.984 359 T HN 0.425 nan 8.240 nan 0.000 0.542 360 G N 2.012 110.815 108.800 0.004 0.000 2.599 360 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 360 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 360 G C -0.842 174.063 174.900 0.008 0.000 1.193 360 G CA 0.986 46.087 45.100 0.002 0.000 0.778 360 G HN 0.686 nan 8.290 nan 0.000 0.589 361 P HA 0.062 nan 4.420 nan 0.000 0.219 361 P C 2.073 179.381 177.300 0.014 0.000 1.150 361 P CA 1.730 64.835 63.100 0.009 0.000 0.814 361 P CB -0.171 31.531 31.700 0.004 0.000 0.787 362 A N -0.579 122.248 122.820 0.012 0.000 1.933 362 A HA -0.133 4.187 4.320 0.000 0.000 0.218 362 A C 2.162 179.762 177.584 0.027 0.000 1.175 362 A CA 1.364 53.408 52.037 0.012 0.000 0.628 362 A CB -1.556 17.448 19.000 0.007 0.000 0.814 362 A HN 0.140 nan 8.150 nan 0.000 0.444 363 L N -1.468 119.780 121.223 0.042 0.000 2.209 363 L HA -0.062 4.278 4.340 0.000 0.000 0.207 363 L C 2.508 179.453 176.870 0.125 0.000 1.094 363 L CA 1.244 56.137 54.840 0.087 0.000 0.790 363 L CB -0.314 41.786 42.059 0.068 0.000 0.932 363 L HN 0.492 nan 8.230 nan 0.000 0.447 364 E N 0.592 120.834 120.200 0.071 0.000 2.051 364 E HA -0.232 4.118 4.350 0.000 0.000 0.192 364 E C 2.111 178.756 176.600 0.076 0.000 0.991 364 E CA 1.216 57.658 56.400 0.070 0.000 0.799 364 E CB 0.180 29.899 29.700 0.033 0.000 0.748 364 E HN 0.255 nan 8.360 nan 0.000 0.449 365 K N 0.086 120.511 120.400 0.042 0.000 2.152 365 K HA -0.184 4.137 4.320 0.000 0.000 0.206 365 K C 2.169 178.770 176.600 0.002 0.000 1.048 365 K CA 0.818 57.114 56.287 0.015 0.000 0.933 365 K CB -0.151 32.347 32.500 -0.002 0.000 0.721 365 K HN 0.159 nan 8.250 nan 0.000 0.447 366 L N -0.177 121.057 121.223 0.019 0.000 2.027 366 L HA -0.159 4.181 4.340 0.000 0.000 0.206 366 L C 1.764 178.557 176.870 -0.128 0.000 1.074 366 L CA 1.735 56.541 54.840 -0.056 0.000 0.745 366 L CB -0.349 41.695 42.059 -0.025 0.000 0.898 366 L HN 0.098 nan 8.230 nan 0.000 0.433 367 Y N -0.734 119.529 120.300 -0.061 0.000 2.544 367 Y HA 0.147 4.697 4.550 0.000 0.000 0.286 367 Y C 2.322 178.179 175.900 -0.071 0.000 1.141 367 Y CA 0.479 58.529 58.100 -0.084 0.000 1.299 367 Y CB -0.623 37.805 38.460 -0.053 0.000 1.030 367 Y HN 0.282 nan 8.280 nan 0.000 0.543 368 A N 0.424 123.283 122.820 0.065 0.000 1.915 368 A HA -0.258 4.062 4.320 0.000 0.000 0.220 368 A C 2.205 179.787 177.584 -0.003 0.000 1.198 368 A CA 2.070 54.125 52.037 0.030 0.000 0.647 368 A CB -0.978 18.024 19.000 0.004 0.000 0.825 368 A HN 0.502 nan 8.150 nan 0.000 0.456 369 L N -1.758 119.436 121.223 -0.048 0.000 2.095 369 L HA -0.092 4.248 4.340 0.000 0.000 0.204 369 L C 2.576 179.402 176.870 -0.074 0.000 1.080 369 L CA 1.135 55.933 54.840 -0.071 0.000 0.759 369 L CB -0.415 41.582 42.059 -0.102 0.000 0.914 369 L HN 0.495 nan 8.230 nan 0.000 0.439 370 L N -0.032 121.130 121.223 -0.101 0.000 2.056 370 L HA -0.214 4.126 4.340 0.000 0.000 0.207 370 L C 2.043 178.914 176.870 0.002 0.000 1.078 370 L CA 1.816 56.587 54.840 -0.115 0.000 0.749 370 L CB -0.642 41.250 42.059 -0.280 0.000 0.901 370 L HN 0.169 nan 8.230 nan 0.000 0.433 371 D N -0.618 119.828 120.400 0.076 0.000 2.190 371 D HA -0.217 4.423 4.640 0.000 0.000 0.200 371 D C 2.175 178.527 176.300 0.087 0.000 0.992 371 D CA 1.383 55.484 54.000 0.168 0.000 0.854 371 D CB -0.057 40.835 40.800 0.154 0.000 0.936 371 D HN 0.326 nan 8.370 nan 0.000 0.462 372 L N 1.104 122.345 121.223 0.030 0.000 2.005 372 L HA -0.123 4.217 4.340 0.000 0.000 0.207 372 L C 2.155 179.021 176.870 -0.007 0.000 1.072 372 L CA 1.706 56.544 54.840 -0.003 0.000 0.744 372 L CB -0.321 41.720 42.059 -0.032 0.000 0.895 372 L HN -0.167 nan 8.230 nan 0.000 0.433 373 K N -0.686 119.708 120.400 -0.010 0.000 2.148 373 K HA -0.125 4.195 4.320 0.000 0.000 0.204 373 K C 1.862 178.478 176.600 0.028 0.000 1.050 373 K CA 1.115 57.395 56.287 -0.011 0.000 0.942 373 K CB -0.075 32.413 32.500 -0.020 0.000 0.724 373 K HN 0.448 nan 8.250 nan 0.000 0.446 374 A N 1.395 124.266 122.820 0.084 0.000 1.930 374 A HA -0.156 4.164 4.320 0.000 0.000 0.217 374 A C 1.692 179.282 177.584 0.009 0.000 1.175 374 A CA 1.562 53.672 52.037 0.121 0.000 0.627 374 A CB -0.476 18.712 19.000 0.313 0.000 0.815 374 A HN 0.365 nan 8.150 nan 0.000 0.443 375 N N -0.583 118.118 118.700 0.001 0.000 2.142 375 N HA -0.078 4.662 4.740 0.000 0.000 0.186 375 N C 1.683 177.155 175.510 -0.064 0.000 1.023 375 N CA 1.608 54.632 53.050 -0.044 0.000 0.852 375 N CB -0.418 38.054 38.487 -0.025 0.000 0.998 375 N HN 0.499 nan 8.380 nan 0.000 0.424 376 M N 0.372 119.943 119.600 -0.047 0.000 2.080 376 M HA -0.130 4.351 4.480 0.000 0.000 0.260 376 M C 2.039 178.305 176.300 -0.056 0.000 1.068 376 M CA 1.649 56.919 55.300 -0.049 0.000 1.109 376 M CB -0.192 32.381 32.600 -0.044 0.000 1.342 376 M HN 0.231 nan 8.290 nan 0.000 0.405 377 A N -0.406 122.384 122.820 -0.049 0.000 1.908 377 A HA -0.265 4.055 4.320 0.000 0.000 0.218 377 A C 1.938 179.452 177.584 -0.117 0.000 1.181 377 A CA 2.188 54.194 52.037 -0.053 0.000 0.627 377 A CB -0.912 18.075 19.000 -0.022 0.000 0.818 377 A HN 0.622 nan 8.150 nan 0.000 0.445 378 E N -0.493 119.585 120.200 -0.203 0.000 2.051 378 E HA -0.210 4.140 4.350 0.000 0.000 0.192 378 E C 2.316 178.755 176.600 -0.269 0.000 0.991 378 E CA 1.010 57.162 56.400 -0.413 0.000 0.799 378 E CB -0.126 29.228 29.700 -0.576 0.000 0.748 378 E HN 0.571 nan 8.360 nan 0.000 0.449 379 R N 0.178 120.585 120.500 -0.155 0.000 2.096 379 R HA -0.179 4.161 4.340 0.000 0.000 0.240 379 R C 2.303 178.581 176.300 -0.036 0.000 1.139 379 R CA 1.760 57.814 56.100 -0.077 0.000 0.952 379 R CB -0.123 30.145 30.300 -0.052 0.000 0.854 379 R HN -0.049 nan 8.270 nan 0.000 0.436 380 K N 0.318 120.698 120.400 -0.034 0.000 2.155 380 K HA 0.021 4.342 4.320 0.000 0.000 0.203 380 K C 1.829 178.458 176.600 0.048 0.000 1.052 380 K CA 0.877 57.163 56.287 -0.002 0.000 0.948 380 K CB -0.046 32.450 32.500 -0.006 0.000 0.728 380 K HN 0.156 nan 8.250 nan 0.000 0.448 381 I N 0.104 120.697 120.570 0.040 0.000 2.286 381 I HA -0.255 3.915 4.170 0.000 0.000 0.245 381 I C 2.110 178.380 176.117 0.255 0.000 1.104 381 I CA 1.041 62.430 61.300 0.149 0.000 1.397 381 I CB -0.077 37.959 38.000 0.060 0.000 1.072 381 I HN 0.116 nan 8.210 nan 0.000 0.417 382 R N 0.734 121.332 120.500 0.162 0.000 2.080 382 R HA -0.180 4.160 4.340 0.000 0.000 0.236 382 R C 2.484 178.910 176.300 0.210 0.000 1.137 382 R CA 1.619 57.867 56.100 0.247 0.000 0.943 382 R CB -0.627 29.765 30.300 0.153 0.000 0.846 382 R HN 0.356 nan 8.270 nan 0.000 0.431 383 A N 0.857 123.743 122.820 0.110 0.000 1.884 383 A HA -0.203 4.117 4.320 0.000 0.000 0.219 383 A C 2.418 180.009 177.584 0.011 0.000 1.197 383 A CA 2.178 54.248 52.037 0.056 0.000 0.637 383 A CB -1.511 17.493 19.000 0.007 0.000 0.827 383 A HN 0.527 nan 8.150 nan 0.000 0.450 384 G N -0.833 107.927 108.800 -0.066 0.000 2.421 384 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 384 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 384 G C 1.476 176.299 174.900 -0.130 0.000 1.171 384 G CA 1.201 46.048 45.100 -0.421 0.000 0.775 384 G HN 0.422 nan 8.290 nan 0.000 0.543 385 L N 0.323 121.725 121.223 0.298 0.000 2.141 385 L HA 0.127 4.467 4.340 0.000 0.000 0.209 385 L C 2.947 180.172 176.870 0.591 0.000 1.094 385 L CA 1.211 56.369 54.840 0.529 0.000 0.763 385 L CB -0.305 42.145 42.059 0.652 0.000 0.908 385 L HN 0.122 nan 8.230 nan 0.000 0.437 386 R N -1.270 119.496 120.500 0.443 0.000 2.081 386 R HA -0.166 4.174 4.340 0.000 0.000 0.235 386 R C 2.165 178.709 176.300 0.407 0.000 1.131 386 R CA 1.574 57.935 56.100 0.435 0.000 0.960 386 R CB -0.636 29.835 30.300 0.285 0.000 0.856 386 R HN 0.266 nan 8.270 nan 0.000 0.436 387 L N 0.362 121.733 121.223 0.246 0.000 2.083 387 L HA -0.158 4.182 4.340 0.000 0.000 0.209 387 L C 2.074 179.102 176.870 0.263 0.000 1.083 387 L CA 1.455 56.409 54.840 0.191 0.000 0.752 387 L CB -0.450 41.588 42.059 -0.035 0.000 0.899 387 L HN 0.054 nan 8.230 nan 0.000 0.433 388 F N -0.571 119.414 119.950 0.058 0.000 2.126 388 F HA -0.269 4.258 4.527 0.000 0.000 0.299 388 F C 1.806 177.636 175.800 0.050 0.000 1.096 388 F CA 1.681 59.689 58.000 0.013 0.000 1.255 388 F CB -0.373 38.651 39.000 0.040 0.000 0.997 388 F HN 0.071 nan 8.300 nan 0.000 0.479 389 F N -0.666 119.465 119.950 0.302 0.000 2.558 389 F HA -0.095 4.432 4.527 0.000 0.000 0.298 389 F C 2.247 178.181 175.800 0.224 0.000 1.119 389 F CA 0.684 58.784 58.000 0.168 0.000 1.451 389 F CB -1.010 38.123 39.000 0.221 0.000 1.091 389 F HN 0.260 nan 8.300 nan 0.000 0.563 390 W N 0.069 121.545 121.300 0.294 0.000 2.358 390 W HA -0.260 4.400 4.660 0.000 0.000 0.303 390 W C 1.427 178.073 176.519 0.212 0.000 1.208 390 W CA 1.606 59.102 57.345 0.251 0.000 1.274 390 W CB -0.843 28.785 29.460 0.279 0.000 1.138 390 W HN 0.055 nan 8.180 nan 0.000 0.515 391 F N -0.061 119.957 119.950 0.112 0.000 2.206 391 F HA -0.122 4.405 4.527 0.000 0.000 0.298 391 F C 2.322 178.016 175.800 -0.176 0.000 1.090 391 F CA 1.422 59.389 58.000 -0.055 0.000 1.323 391 F CB -1.656 37.256 39.000 -0.146 0.000 1.028 391 F HN -0.206 nan 8.300 nan 0.000 0.492 392 F N 0.602 120.321 119.950 -0.385 0.000 2.216 392 F HA -0.094 4.433 4.527 0.000 0.000 0.300 392 F C 2.240 177.848 175.800 -0.320 0.000 1.085 392 F CA 0.992 58.545 58.000 -0.746 0.000 1.326 392 F CB -0.670 37.894 39.000 -0.726 0.000 1.027 392 F HN -0.078 nan 8.300 nan 0.000 0.497 393 A N -0.085 122.612 122.820 -0.205 0.000 1.898 393 A HA -0.121 4.199 4.320 0.000 0.000 0.216 393 A C 2.187 179.588 177.584 -0.305 0.000 1.181 393 A CA 1.490 53.391 52.037 -0.228 0.000 0.620 393 A CB -0.632 18.276 19.000 -0.154 0.000 0.819 393 A HN 0.349 nan 8.150 nan 0.000 0.442 394 E N -0.951 119.057 120.200 -0.320 0.000 2.077 394 E HA -0.216 4.134 4.350 0.000 0.000 0.193 394 E C 1.800 178.311 176.600 -0.148 0.000 0.989 394 E CA 1.577 57.830 56.400 -0.245 0.000 0.800 394 E CB -0.577 29.049 29.700 -0.124 0.000 0.746 394 E HN 0.830 nan 8.360 nan 0.000 0.452 395 Y N 1.313 121.487 120.300 -0.211 0.000 2.165 395 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 395 Y C 2.215 177.904 175.900 -0.351 0.000 1.155 395 Y CA 1.445 59.411 58.100 -0.224 0.000 1.164 395 Y CB -0.263 38.036 38.460 -0.268 0.000 0.978 395 Y HN -0.057 nan 8.280 nan 0.000 0.513 396 L N 0.006 120.936 121.223 -0.488 0.000 2.093 396 L HA -0.174 4.166 4.340 0.000 0.000 0.208 396 L C 2.766 179.372 176.870 -0.441 0.000 1.085 396 L CA 1.436 55.947 54.840 -0.549 0.000 0.755 396 L CB -0.542 41.243 42.059 -0.456 0.000 0.904 396 L HN 0.197 nan 8.230 nan 0.000 0.435 397 R N 0.436 120.712 120.500 -0.374 0.000 2.073 397 R HA -0.150 4.190 4.340 0.000 0.000 0.234 397 R C 1.937 178.048 176.300 -0.316 0.000 1.134 397 R CA 1.759 57.655 56.100 -0.339 0.000 0.952 397 R CB -0.016 30.102 30.300 -0.303 0.000 0.850 397 R HN 0.416 nan 8.270 nan 0.000 0.433 398 N N -0.671 117.832 118.700 -0.328 0.000 2.333 398 N HA -0.095 4.645 4.740 0.000 0.000 0.178 398 N C 1.453 176.759 175.510 -0.341 0.000 1.018 398 N CA 1.198 54.069 53.050 -0.298 0.000 0.882 398 N CB -0.301 38.023 38.487 -0.272 0.000 0.984 398 N HN 0.155 nan 8.380 nan 0.000 0.434 399 T N -0.403 113.854 114.554 -0.495 0.000 3.118 399 T HA 0.145 4.496 4.350 0.000 0.000 0.260 399 T C 0.969 175.464 174.700 -0.343 0.000 1.139 399 T CA 0.806 62.603 62.100 -0.506 0.000 1.085 399 T CB -0.479 67.855 68.868 -0.891 0.000 0.934 399 T HN 0.470 nan 8.240 nan 0.000 0.518 400 G N 1.607 110.219 108.800 -0.313 0.000 2.198 400 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 400 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 400 G C 0.524 175.298 174.900 -0.210 0.000 1.042 400 G CA 0.478 45.439 45.100 -0.233 0.000 0.791 400 G HN 0.552 nan 8.290 nan 0.000 0.502 401 K N -0.148 120.090 120.400 -0.270 0.000 2.372 401 K HA 0.487 4.807 4.320 0.000 0.000 0.200 401 K C 1.127 177.627 176.600 -0.167 0.000 1.022 401 K CA 0.435 56.598 56.287 -0.207 0.000 1.125 401 K CB 0.682 32.950 32.500 -0.387 0.000 0.855 401 K HN 1.427 nan 8.250 nan 0.000 0.524 402 G N 1.573 110.180 108.800 -0.321 0.000 2.406 402 G HA2 -0.135 3.825 3.960 0.000 0.000 0.680 402 G HA3 -0.135 3.825 3.960 0.000 0.000 0.680 402 G C -2.131 172.219 174.900 -0.916 0.000 1.338 402 G CA -1.072 43.662 45.100 -0.611 0.000 0.941 402 G HN 0.126 nan 8.290 nan 0.000 0.633 403 D N -0.410 119.395 120.400 -0.992 0.000 2.308 403 D HA 0.763 5.403 4.640 0.000 0.000 0.242 403 D C -0.358 175.401 176.300 -0.902 0.000 1.059 403 D CA -0.261 53.282 54.000 -0.762 0.000 0.830 403 D CB 0.664 41.214 40.800 -0.417 0.000 1.161 403 D HN 0.367 nan 8.370 nan 0.000 0.494 404 F N 1.780 121.640 119.950 -0.150 0.000 2.603 404 F HA 0.422 4.949 4.527 0.000 0.000 0.317 404 F C 0.410 176.157 175.800 -0.088 0.000 1.066 404 F CA -1.214 56.726 58.000 -0.100 0.000 0.941 404 F CB 1.597 40.541 39.000 -0.092 0.000 1.291 404 F HN 0.177 nan 8.300 nan 0.000 0.472 405 N N 2.025 120.832 118.700 0.178 0.000 2.626 405 N HA 0.353 5.093 4.740 0.000 0.000 0.249 405 N C -2.356 173.242 175.510 0.147 0.000 1.021 405 N CA -2.221 50.907 53.050 0.130 0.000 0.886 405 N CB 1.607 40.158 38.487 0.107 0.000 1.149 405 N HN 0.140 nan 8.380 nan 0.000 0.517 406 P HA -0.013 nan 4.420 nan 0.000 0.216 406 P C 0.675 178.071 177.300 0.160 0.000 1.153 406 P CA 0.791 63.978 63.100 0.144 0.000 0.844 406 P CB 0.533 32.362 31.700 0.216 0.000 0.787 407 D N -0.724 119.806 120.400 0.216 0.000 2.311 407 D HA -0.131 4.509 4.640 0.000 0.000 0.212 407 D C 1.420 177.805 176.300 0.141 0.000 0.972 407 D CA 1.178 55.297 54.000 0.198 0.000 0.887 407 D CB 0.050 40.988 40.800 0.230 0.000 0.915 407 D HN 0.282 nan 8.370 nan 0.000 0.497 408 K N -1.090 119.384 120.400 0.124 0.000 2.474 408 K HA 0.115 4.435 4.320 0.000 0.000 0.202 408 K C 1.994 178.640 176.600 0.078 0.000 1.248 408 K CA 0.593 56.937 56.287 0.094 0.000 0.946 408 K CB 0.677 33.231 32.500 0.090 0.000 1.102 408 K HN -0.007 nan 8.250 nan 0.000 0.541 409 E N 0.986 121.233 120.200 0.078 0.000 2.075 409 E HA 0.071 4.421 4.350 0.000 0.000 0.190 409 E C 0.517 177.139 176.600 0.036 0.000 0.969 409 E CA 0.359 56.794 56.400 0.058 0.000 0.815 409 E CB -0.080 29.660 29.700 0.067 0.000 0.776 409 E HN 0.070 nan 8.360 nan 0.000 0.457 410 L N 2.404 123.643 121.223 0.027 0.000 2.305 410 L HA 0.483 4.823 4.340 0.000 0.000 0.281 410 L C 0.268 177.163 176.870 0.042 0.000 1.085 410 L CA 0.240 55.078 54.840 -0.002 0.000 0.813 410 L CB 1.664 43.669 42.059 -0.090 0.000 1.157 410 L HN 0.271 nan 8.230 nan 0.000 0.436 411 T N 3.092 117.676 114.554 0.051 0.000 2.856 411 T HA 0.678 5.028 4.350 0.000 0.000 0.283 411 T C -0.221 174.521 174.700 0.070 0.000 1.008 411 T CA -0.842 61.298 62.100 0.066 0.000 0.997 411 T CB 1.020 69.916 68.868 0.047 0.000 0.992 411 T HN 0.567 nan 8.240 nan 0.000 0.454 412 M N 2.323 121.966 119.600 0.072 0.000 2.404 412 M HA 0.469 4.949 4.480 0.000 0.000 0.338 412 M C -0.620 175.651 176.300 -0.048 0.000 1.150 412 M CA -0.634 54.650 55.300 -0.027 0.000 1.016 412 M CB 2.469 35.132 32.600 0.104 0.000 1.672 412 M HN 0.679 nan 8.290 nan 0.000 0.448 413 T N 2.666 117.070 114.554 -0.250 0.000 2.906 413 T HA 0.542 4.892 4.350 0.000 0.000 0.302 413 T C -0.961 173.587 174.700 -0.254 0.000 1.002 413 T CA -0.430 61.584 62.100 -0.144 0.000 0.988 413 T CB 0.336 69.121 68.868 -0.138 0.000 0.972 413 T HN 0.245 nan 8.240 nan 0.000 0.447 414 F N 1.911 121.788 119.950 -0.122 0.000 2.385 414 F HA 0.541 5.068 4.527 0.000 0.000 0.336 414 F C 1.226 176.949 175.800 -0.128 0.000 1.100 414 F CA -0.448 57.480 58.000 -0.121 0.000 1.116 414 F CB 1.366 40.306 39.000 -0.100 0.000 1.166 414 F HN 0.318 nan 8.300 nan 0.000 0.511 415 T N 3.264 117.825 114.554 0.012 0.000 2.856 415 T HA 0.566 4.916 4.350 0.000 0.000 0.283 415 T C -0.449 174.180 174.700 -0.118 0.000 1.008 415 T CA -0.883 61.183 62.100 -0.057 0.000 0.997 415 T CB 1.297 70.120 68.868 -0.075 0.000 0.992 415 T HN 0.403 nan 8.240 nan 0.000 0.454 416 R N 1.667 122.057 120.500 -0.185 0.000 2.439 416 R HA 0.374 4.714 4.340 0.000 0.000 0.310 416 R C -0.032 176.127 176.300 -0.235 0.000 0.955 416 R CA -0.679 55.203 56.100 -0.363 0.000 0.853 416 R CB 1.233 31.195 30.300 -0.563 0.000 1.171 416 R HN 0.749 nan 8.270 nan 0.000 0.449 417 T N 0.773 115.232 114.554 -0.158 0.000 3.462 417 T HA 0.129 4.479 4.350 0.000 0.000 0.257 417 T C 0.339 175.074 174.700 0.059 0.000 1.015 417 T CA -0.298 61.798 62.100 -0.006 0.000 1.135 417 T CB -0.027 68.885 68.868 0.074 0.000 1.061 417 T HN 0.355 nan 8.240 nan 0.000 0.772 418 R N 2.856 123.310 120.500 -0.077 0.000 2.445 418 R HA 0.552 4.892 4.340 0.000 0.000 0.308 418 R C -0.114 176.037 176.300 -0.248 0.000 0.961 418 R CA -0.993 54.950 56.100 -0.261 0.000 0.862 418 R CB 0.998 31.136 30.300 -0.271 0.000 1.144 418 R HN 0.608 nan 8.270 nan 0.000 0.447 419 I N 4.051 124.432 120.570 -0.315 0.000 2.618 419 I HA -0.005 4.166 4.170 0.000 0.000 0.284 419 I C 0.392 176.447 176.117 -0.104 0.000 1.146 419 I CA 0.807 62.049 61.300 -0.098 0.000 1.425 419 I CB 0.801 38.851 38.000 0.084 0.000 1.383 419 I HN 0.498 nan 8.210 nan 0.000 0.562 420 Q N 4.416 124.172 119.800 -0.074 0.000 2.528 420 Q HA 0.306 4.646 4.340 0.000 0.000 0.289 420 Q C -0.562 175.408 176.000 -0.051 0.000 1.091 420 Q CA -0.965 54.795 55.803 -0.071 0.000 0.797 420 Q CB 2.076 30.754 28.738 -0.100 0.000 1.466 420 Q HN 0.451 nan 8.270 nan 0.000 0.436 421 N N 1.419 120.094 118.700 -0.041 0.000 3.083 421 N HA 0.034 4.774 4.740 0.000 0.000 0.260 421 N C -0.600 174.884 175.510 -0.043 0.000 1.163 421 N CA 0.177 53.211 53.050 -0.027 0.000 1.060 421 N CB 0.479 38.961 38.487 -0.009 0.000 1.345 421 N HN 0.505 nan 8.380 nan 0.000 0.515 422 D N 0.038 120.389 120.400 -0.082 0.000 2.172 422 D HA -0.154 4.486 4.640 0.000 0.000 0.196 422 D C 1.537 177.820 176.300 -0.028 0.000 0.999 422 D CA 1.191 55.104 54.000 -0.146 0.000 0.856 422 D CB 0.089 40.691 40.800 -0.331 0.000 0.934 422 D HN 0.312 nan 8.370 nan 0.000 0.453 423 S N -0.456 115.264 115.700 0.034 0.000 2.382 423 S HA -0.172 4.298 4.470 0.000 0.000 0.228 423 S C 1.805 176.435 174.600 0.050 0.000 1.027 423 S CA 1.109 59.355 58.200 0.078 0.000 0.991 423 S CB -0.014 63.226 63.200 0.066 0.000 0.823 423 S HN 0.295 nan 8.310 nan 0.000 0.469 424 E N 0.203 120.417 120.200 0.023 0.000 2.046 424 E HA -0.059 4.291 4.350 0.000 0.000 0.190 424 E C 1.952 178.559 176.600 0.012 0.000 0.982 424 E CA 0.985 57.394 56.400 0.015 0.000 0.800 424 E CB -0.105 29.599 29.700 0.006 0.000 0.756 424 E HN 0.506 nan 8.360 nan 0.000 0.449 425 I N 0.422 120.992 120.570 -0.000 0.000 2.099 425 I HA -0.299 3.872 4.170 0.000 0.000 0.239 425 I C 2.407 178.535 176.117 0.017 0.000 1.066 425 I CA 0.807 62.104 61.300 -0.004 0.000 1.324 425 I CB -0.511 37.470 38.000 -0.031 0.000 1.037 425 I HN 0.030 nan 8.210 nan 0.000 0.401 426 V N 0.683 120.621 119.914 0.040 0.000 2.252 426 V HA -0.399 3.721 4.120 0.000 0.000 0.255 426 V C 2.567 178.693 176.094 0.054 0.000 1.071 426 V CA 2.222 64.568 62.300 0.077 0.000 1.050 426 V CB -0.876 31.037 31.823 0.151 0.000 0.654 426 V HN 0.513 nan 8.190 nan 0.000 0.448 427 Q N -0.820 119.006 119.800 0.044 0.000 2.050 427 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 427 Q C 2.537 178.551 176.000 0.022 0.000 0.980 427 Q CA 1.899 57.721 55.803 0.031 0.000 0.840 427 Q CB -0.347 28.407 28.738 0.027 0.000 0.898 427 Q HN 0.603 nan 8.270 nan 0.000 0.424 428 S N 1.040 116.750 115.700 0.018 0.000 2.374 428 S HA -0.140 4.330 4.470 0.000 0.000 0.227 428 S C 1.997 176.604 174.600 0.013 0.000 1.037 428 S CA 0.998 59.206 58.200 0.012 0.000 1.024 428 S CB -0.267 62.938 63.200 0.007 0.000 0.861 428 S HN 0.254 nan 8.310 nan 0.000 0.456 429 L N 0.698 121.931 121.223 0.016 0.000 1.976 429 L HA -0.099 4.241 4.340 0.000 0.000 0.209 429 L C 2.379 179.260 176.870 0.018 0.000 1.071 429 L CA 1.098 55.948 54.840 0.017 0.000 0.746 429 L CB -0.946 41.126 42.059 0.022 0.000 0.890 429 L HN 0.198 nan 8.230 nan 0.000 0.432 430 V N -0.183 119.745 119.914 0.023 0.000 2.324 430 V HA -0.377 3.743 4.120 0.000 0.000 0.250 430 V C 2.522 178.624 176.094 0.014 0.000 1.060 430 V CA 2.096 64.408 62.300 0.020 0.000 1.042 430 V CB -0.568 31.268 31.823 0.022 0.000 0.650 430 V HN 0.529 nan 8.190 nan 0.000 0.450 431 Q N -0.263 119.546 119.800 0.013 0.000 2.046 431 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 431 Q C 2.305 178.310 176.000 0.009 0.000 0.975 431 Q CA 1.877 57.686 55.803 0.010 0.000 0.836 431 Q CB -0.493 28.251 28.738 0.010 0.000 0.896 431 Q HN 0.664 nan 8.270 nan 0.000 0.428 432 G N -0.215 108.590 108.800 0.009 0.000 2.418 432 G HA2 -0.223 3.738 3.960 0.000 0.000 0.217 432 G HA3 -0.223 3.738 3.960 0.000 0.000 0.217 432 G C 1.396 176.300 174.900 0.007 0.000 1.158 432 G CA 1.049 46.153 45.100 0.007 0.000 0.771 432 G HN 0.287 nan 8.290 nan 0.000 0.545 433 V N 0.990 120.909 119.914 0.009 0.000 2.237 433 V HA -0.194 3.926 4.120 0.000 0.000 0.245 433 V C 3.139 179.237 176.094 0.007 0.000 1.046 433 V CA 2.429 64.734 62.300 0.008 0.000 1.007 433 V CB -1.222 30.607 31.823 0.010 0.000 0.638 433 V HN 0.390 nan 8.190 nan 0.000 0.445 434 T N 0.637 115.195 114.554 0.008 0.000 2.685 434 T HA -0.216 4.134 4.350 0.000 0.000 0.268 434 T C 1.870 176.573 174.700 0.005 0.000 1.034 434 T CA 1.801 63.904 62.100 0.006 0.000 1.149 434 T CB -0.833 68.039 68.868 0.007 0.000 0.860 434 T HN 0.651 nan 8.240 nan 0.000 0.449 435 G N 0.306 109.109 108.800 0.006 0.000 2.432 435 G HA2 0.189 4.149 3.960 0.000 0.000 0.219 435 G HA3 0.189 4.149 3.960 0.000 0.000 0.219 435 G C 1.212 176.114 174.900 0.004 0.000 1.135 435 G CA 0.911 46.014 45.100 0.005 0.000 0.767 435 G HN 1.008 nan 8.290 nan 0.000 0.550 436 G N -0.274 108.529 108.800 0.005 0.000 2.134 436 G HA2 -0.234 3.726 3.960 0.000 0.000 0.209 436 G HA3 -0.234 3.726 3.960 0.000 0.000 0.209 436 G C 0.803 175.706 174.900 0.004 0.000 0.993 436 G CA 0.250 45.353 45.100 0.004 0.000 0.669 436 G HN 0.772 nan 8.290 nan 0.000 0.519 437 I N -1.104 119.469 120.570 0.004 0.000 3.875 437 I HA 0.540 4.710 4.170 0.000 0.000 0.329 437 I C 0.875 176.995 176.117 0.004 0.000 1.295 437 I CA 0.273 61.576 61.300 0.004 0.000 1.129 437 I CB 0.156 38.159 38.000 0.004 0.000 1.008 437 I HN 0.181 nan 8.210 nan 0.000 0.413 438 M N 0.934 120.537 119.600 0.005 0.000 2.413 438 M HA 0.313 4.793 4.480 0.000 0.000 0.287 438 M C -0.689 175.614 176.300 0.006 0.000 1.186 438 M CA -0.431 54.872 55.300 0.005 0.000 0.927 438 M CB 2.997 35.601 32.600 0.006 0.000 1.715 438 M HN 0.124 nan 8.290 nan 0.000 0.478 439 S N 1.659 117.362 115.700 0.006 0.000 2.580 439 S HA 0.301 4.771 4.470 0.000 0.000 0.274 439 S C 0.622 175.227 174.600 0.007 0.000 1.329 439 S CA -0.662 57.542 58.200 0.006 0.000 1.036 439 S CB 1.512 64.716 63.200 0.005 0.000 0.919 439 S HN 0.765 nan 8.310 nan 0.000 0.515 440 K N 1.189 121.594 120.400 0.008 0.000 2.147 440 K HA -0.136 4.184 4.320 0.000 0.000 0.205 440 K C 2.032 178.639 176.600 0.010 0.000 1.049 440 K CA 1.448 57.740 56.287 0.010 0.000 0.936 440 K CB -0.134 32.372 32.500 0.009 0.000 0.722 440 K HN 0.710 nan 8.250 nan 0.000 0.446 441 E N -0.036 120.169 120.200 0.008 0.000 2.021 441 E HA -0.198 4.152 4.350 0.000 0.000 0.200 441 E C 1.992 178.596 176.600 0.008 0.000 1.015 441 E CA 2.097 58.502 56.400 0.008 0.000 0.824 441 E CB -0.135 29.569 29.700 0.006 0.000 0.762 441 E HN 0.279 nan 8.360 nan 0.000 0.454 442 T N 0.984 115.541 114.554 0.006 0.000 2.699 442 T HA -0.227 4.123 4.350 0.000 0.000 0.268 442 T C 1.920 176.623 174.700 0.006 0.000 1.036 442 T CA 1.353 63.456 62.100 0.005 0.000 1.147 442 T CB -0.328 68.542 68.868 0.004 0.000 0.862 442 T HN 0.283 nan 8.240 nan 0.000 0.446 443 A N 1.037 123.862 122.820 0.009 0.000 1.877 443 A HA -0.031 4.289 4.320 0.000 0.000 0.216 443 A C 2.628 180.222 177.584 0.017 0.000 1.186 443 A CA 1.391 53.435 52.037 0.012 0.000 0.620 443 A CB -1.073 17.936 19.000 0.015 0.000 0.822 443 A HN 0.350 nan 8.150 nan 0.000 0.443 444 V N -0.047 119.878 119.914 0.018 0.000 2.392 444 V HA -0.272 3.848 4.120 0.000 0.000 0.249 444 V C 3.005 179.110 176.094 0.019 0.000 1.059 444 V CA 1.979 64.293 62.300 0.023 0.000 1.051 444 V CB -1.161 30.674 31.823 0.021 0.000 0.658 444 V HN 0.621 nan 8.190 nan 0.000 0.455 445 A N -0.706 122.120 122.820 0.010 0.000 1.969 445 A HA -0.135 4.185 4.320 0.000 0.000 0.218 445 A C 2.303 179.885 177.584 -0.003 0.000 1.169 445 A CA 1.155 53.194 52.037 0.004 0.000 0.635 445 A CB -0.317 18.683 19.000 0.001 0.000 0.810 445 A HN 0.381 nan 8.150 nan 0.000 0.445 446 R N -0.052 120.447 120.500 -0.002 0.000 2.210 446 R HA 0.046 4.386 4.340 0.000 0.000 0.203 446 R C 0.306 176.597 176.300 -0.015 0.000 1.010 446 R CA -0.099 55.994 56.100 -0.011 0.000 1.008 446 R CB -0.784 29.511 30.300 -0.008 0.000 0.923 446 R HN 0.511 nan 8.270 nan 0.000 0.469 447 N N 2.549 121.252 118.700 0.005 0.000 2.365 447 N HA -0.052 4.688 4.740 0.000 0.000 0.265 447 N C -1.877 173.616 175.510 -0.027 0.000 1.288 447 N CA -0.886 52.176 53.050 0.021 0.000 0.869 447 N CB 1.287 39.820 38.487 0.076 0.000 1.071 447 N HN -0.079 nan 8.380 nan 0.000 0.480 448 P HA -0.006 nan 4.420 nan 0.000 0.226 448 P C 0.389 177.485 177.300 -0.338 0.000 1.153 448 P CA 1.026 63.962 63.100 -0.274 0.000 0.777 448 P CB 0.016 31.461 31.700 -0.426 0.000 0.794 449 F N -1.700 118.247 119.950 -0.005 0.000 2.797 449 F HA 0.076 4.603 4.527 0.000 0.000 0.302 449 F C 0.844 176.642 175.800 -0.004 0.000 1.130 449 F CA -0.042 57.956 58.000 -0.003 0.000 1.387 449 F CB 0.070 39.069 39.000 -0.002 0.000 1.107 449 F HN -0.345 nan 8.300 nan 0.000 0.577 450 V N 0.660 120.639 119.914 0.109 0.000 2.370 450 V HA 0.370 4.490 4.120 0.000 0.000 0.279 450 V C 0.705 176.817 176.094 0.030 0.000 1.029 450 V CA 0.131 62.472 62.300 0.070 0.000 0.870 450 V CB 0.908 32.764 31.823 0.054 0.000 0.984 450 V HN 0.309 nan 8.190 nan 0.000 0.451 451 Q N 3.198 123.017 119.800 0.031 0.000 2.063 451 Q HA 0.162 4.502 4.340 0.000 0.000 0.194 451 Q C 1.040 177.044 176.000 0.007 0.000 0.974 451 Q CA 1.238 57.049 55.803 0.014 0.000 0.827 451 Q CB -0.498 28.250 28.738 0.018 0.000 0.902 451 Q HN 0.941 nan 8.270 nan 0.000 0.462 452 D N 0.695 121.102 120.400 0.012 0.000 2.414 452 D HA 0.494 5.134 4.640 0.000 0.000 0.232 452 D C -2.192 174.114 176.300 0.010 0.000 1.070 452 D CA -1.043 52.961 54.000 0.008 0.000 0.839 452 D CB 1.144 41.949 40.800 0.007 0.000 1.079 452 D HN 0.219 nan 8.370 nan 0.000 0.521 453 P HA -0.030 nan 4.420 nan 0.000 0.218 453 P C 1.901 179.207 177.300 0.009 0.000 1.149 453 P CA 1.898 65.004 63.100 0.009 0.000 0.817 453 P CB 0.327 32.030 31.700 0.005 0.000 0.785 454 E N 0.328 120.532 120.200 0.007 0.000 2.031 454 E HA -0.245 4.105 4.350 0.000 0.000 0.193 454 E C 2.184 178.789 176.600 0.008 0.000 0.994 454 E CA 2.071 58.475 56.400 0.007 0.000 0.800 454 E CB -1.898 27.806 29.700 0.006 0.000 0.752 454 E HN 0.409 nan 8.360 nan 0.000 0.447 455 E N 0.118 120.323 120.200 0.009 0.000 2.110 455 E HA -0.061 4.289 4.350 0.000 0.000 0.193 455 E C 2.241 178.847 176.600 0.011 0.000 0.988 455 E CA 2.476 58.882 56.400 0.010 0.000 0.804 455 E CB -1.180 28.526 29.700 0.011 0.000 0.745 455 E HN 0.867 nan 8.360 nan 0.000 0.458 456 E N -0.077 120.131 120.200 0.014 0.000 2.046 456 E HA 0.211 4.561 4.350 0.000 0.000 0.190 456 E C 2.637 179.245 176.600 0.013 0.000 0.982 456 E CA 2.043 58.453 56.400 0.016 0.000 0.800 456 E CB -1.435 28.279 29.700 0.023 0.000 0.756 456 E HN 1.168 nan 8.360 nan 0.000 0.449 457 L N 0.663 121.893 121.223 0.012 0.000 2.079 457 L HA 0.331 4.671 4.340 0.000 0.000 0.210 457 L C 3.025 179.900 176.870 0.008 0.000 1.081 457 L CA 2.990 57.836 54.840 0.010 0.000 0.752 457 L CB -1.665 40.399 42.059 0.009 0.000 0.896 457 L HN 0.710 nan 8.230 nan 0.000 0.433 458 A N -0.571 122.254 122.820 0.007 0.000 1.968 458 A HA 0.096 4.416 4.320 0.000 0.000 0.217 458 A C 2.729 180.316 177.584 0.006 0.000 1.169 458 A CA 2.212 54.252 52.037 0.006 0.000 0.638 458 A CB -0.719 18.285 19.000 0.006 0.000 0.812 458 A HN 0.891 nan 8.150 nan 0.000 0.446 459 R N -0.535 119.968 120.500 0.006 0.000 2.075 459 R HA 0.091 4.431 4.340 0.000 0.000 0.232 459 R C 2.382 178.685 176.300 0.004 0.000 1.126 459 R CA 2.063 58.166 56.100 0.005 0.000 0.963 459 R CB -2.021 28.283 30.300 0.006 0.000 0.858 459 R HN 1.073 nan 8.270 nan 0.000 0.435 460 I N 0.516 121.089 120.570 0.005 0.000 2.394 460 I HA 0.135 4.306 4.170 0.000 0.000 0.251 460 I C 2.572 178.691 176.117 0.004 0.000 1.136 460 I CA 2.418 63.721 61.300 0.004 0.000 1.425 460 I CB -1.573 36.431 38.000 0.007 0.000 1.079 460 I HN 0.701 nan 8.210 nan 0.000 0.425 461 E N 0.766 120.968 120.200 0.004 0.000 2.072 461 E HA -0.097 4.254 4.350 0.000 0.000 0.190 461 E C 2.157 178.759 176.600 0.002 0.000 0.982 461 E CA 1.785 58.187 56.400 0.003 0.000 0.803 461 E CB -1.213 28.489 29.700 0.004 0.000 0.755 461 E HN 1.021 nan 8.360 nan 0.000 0.453 462 E N 0.125 120.326 120.200 0.002 0.000 2.268 462 E HA 0.042 4.392 4.350 0.000 0.000 0.195 462 E C 2.138 178.739 176.600 0.001 0.000 0.995 462 E CA 1.743 58.144 56.400 0.002 0.000 0.836 462 E CB -1.042 28.659 29.700 0.002 0.000 0.763 462 E HN 0.836 nan 8.360 nan 0.000 0.491 463 E N -0.713 119.488 120.200 0.000 0.000 2.046 463 E HA 0.074 4.424 4.350 0.000 0.000 0.190 463 E C 2.526 179.125 176.600 -0.001 0.000 0.982 463 E CA 2.606 59.005 56.400 -0.001 0.000 0.800 463 E CB -1.146 28.553 29.700 -0.002 0.000 0.756 463 E HN 0.942 nan 8.360 nan 0.000 0.449 464 M N 1.071 120.671 119.600 0.000 0.000 2.117 464 M HA -0.032 4.448 4.480 0.000 0.000 0.262 464 M C 2.413 178.714 176.300 0.000 0.000 1.065 464 M CA 2.864 58.164 55.300 0.000 0.000 1.114 464 M CB -2.253 30.348 32.600 0.001 0.000 1.361 464 M HN 0.854 nan 8.290 nan 0.000 0.408 465 N N 0.299 118.999 118.700 0.001 0.000 2.519 465 N HA 0.120 4.860 4.740 0.000 0.000 0.186 465 N C 1.864 177.374 175.510 0.000 0.000 1.062 465 N CA 2.820 55.871 53.050 0.001 0.000 0.910 465 N CB -0.867 37.621 38.487 0.001 0.000 0.958 465 N HN 1.012 nan 8.380 nan 0.000 0.445 466 Q N -1.393 118.407 119.800 -0.000 0.000 2.159 466 Q HA 0.387 4.727 4.340 0.000 0.000 0.194 466 Q C 1.796 177.796 176.000 -0.001 0.000 0.968 466 Q CA 1.042 56.844 55.803 -0.001 0.000 0.837 466 Q CB -1.135 27.603 28.738 -0.001 0.000 0.920 466 Q HN 1.135 nan 8.270 nan 0.000 0.485 467 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 467 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 467 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 467 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 467 Y HN 0.000 nan 8.280 nan 0.000 0.758