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_U 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 0.000 177.306 177.300 0.011 0.000 1.155 29 P CA 0.000 63.108 63.100 0.013 0.000 0.800 29 P CB 0.000 31.709 31.700 0.014 0.000 0.726 30 D N -0.865 119.541 120.400 0.009 0.000 2.181 30 D HA 0.403 5.043 4.640 0.000 0.000 0.248 30 D C 0.156 176.460 176.300 0.006 0.000 1.020 30 D CA -0.169 53.836 54.000 0.008 0.000 0.891 30 D CB 2.181 42.986 40.800 0.008 0.000 1.187 30 D HN 0.289 nan 8.370 nan 0.000 0.443 31 T N 1.081 115.638 114.554 0.005 0.000 3.051 31 T HA -0.010 4.340 4.350 0.000 0.000 0.255 31 T C 1.669 176.371 174.700 0.003 0.000 1.085 31 T CA 0.652 62.754 62.100 0.003 0.000 1.109 31 T CB 0.244 69.114 68.868 0.003 0.000 0.921 31 T HN 0.392 nan 8.240 nan 0.000 0.488 32 T N 2.857 117.414 114.554 0.005 0.000 2.896 32 T HA 0.063 4.413 4.350 0.000 0.000 0.263 32 T C 2.029 176.732 174.700 0.006 0.000 1.050 32 T CA 0.697 62.800 62.100 0.005 0.000 1.140 32 T CB -0.240 68.631 68.868 0.006 0.000 0.877 32 T HN 0.334 nan 8.240 nan 0.000 0.457 33 M N 1.286 120.890 119.600 0.007 0.000 2.086 33 M HA -0.081 4.399 4.480 0.000 0.000 0.261 33 M C 2.163 178.467 176.300 0.007 0.000 1.067 33 M CA 1.749 57.054 55.300 0.008 0.000 1.116 33 M CB -0.704 31.901 32.600 0.009 0.000 1.348 33 M HN 0.199 nan 8.290 nan 0.000 0.407 34 I N 0.925 121.498 120.570 0.004 0.000 2.113 34 I HA -0.385 3.785 4.170 0.000 0.000 0.242 34 I C 2.721 178.838 176.117 0.001 0.000 1.057 34 I CA 2.194 63.494 61.300 -0.001 0.000 1.314 34 I CB -0.562 37.436 38.000 -0.004 0.000 1.022 34 I HN 0.478 nan 8.210 nan 0.000 0.408 35 Q N 1.160 120.962 119.800 0.003 0.000 2.096 35 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 35 Q C 2.059 178.067 176.000 0.013 0.000 0.982 35 Q CA 1.840 57.646 55.803 0.006 0.000 0.850 35 Q CB -0.161 28.580 28.738 0.006 0.000 0.901 35 Q HN 0.307 nan 8.270 nan 0.000 0.422 36 K N -0.486 119.922 120.400 0.014 0.000 2.026 36 K HA -0.108 4.213 4.320 0.000 0.000 0.208 36 K C 2.111 178.727 176.600 0.028 0.000 1.048 36 K CA 1.452 57.750 56.287 0.019 0.000 0.929 36 K CB -0.269 32.241 32.500 0.016 0.000 0.713 36 K HN 0.245 nan 8.250 nan 0.000 0.439 37 L N 0.797 122.035 121.223 0.025 0.000 2.012 37 L HA -0.249 4.091 4.340 0.000 0.000 0.210 37 L C 2.385 179.284 176.870 0.050 0.000 1.073 37 L CA 1.315 56.175 54.840 0.033 0.000 0.748 37 L CB -0.449 41.618 42.059 0.014 0.000 0.891 37 L HN 0.251 nan 8.230 nan 0.000 0.431 38 I N -0.115 120.470 120.570 0.026 0.000 2.142 38 I HA -0.315 3.855 4.170 0.000 0.000 0.240 38 I C 1.991 178.154 176.117 0.075 0.000 1.078 38 I CA 1.567 62.886 61.300 0.033 0.000 1.343 38 I CB -0.345 37.657 38.000 0.003 0.000 1.046 38 I HN 0.257 nan 8.210 nan 0.000 0.405 39 D N 0.196 120.626 120.400 0.050 0.000 2.178 39 D HA -0.193 4.447 4.640 0.000 0.000 0.202 39 D C 2.087 178.417 176.300 0.050 0.000 0.974 39 D CA 0.822 54.848 54.000 0.045 0.000 0.841 39 D CB -0.143 40.673 40.800 0.027 0.000 0.953 39 D HN 0.341 nan 8.370 nan 0.000 0.478 40 E N 0.084 120.318 120.200 0.057 0.000 2.216 40 E HA -0.145 4.205 4.350 0.000 0.000 0.192 40 E C 0.252 176.889 176.600 0.061 0.000 0.988 40 E CA 0.116 56.545 56.400 0.048 0.000 0.834 40 E CB 0.062 29.787 29.700 0.042 0.000 0.772 40 E HN 0.348 nan 8.360 nan 0.000 0.479 41 H N 1.537 120.609 119.070 0.005 0.000 2.815 41 H HA 0.052 4.608 4.556 0.000 0.000 0.350 41 H C -0.448 174.883 175.328 0.006 0.000 1.080 41 H CA 0.583 56.636 56.048 0.007 0.000 1.433 41 H CB 0.414 30.180 29.762 0.007 0.000 1.432 41 H HN 0.086 nan 8.280 nan 0.000 0.592 42 N N 4.824 123.173 118.700 -0.585 0.000 2.397 42 N HA 0.178 4.918 4.740 0.000 0.000 0.291 42 N C -2.822 172.445 175.510 -0.405 0.000 1.065 42 N CA -1.968 50.876 53.050 -0.342 0.000 0.884 42 N CB 2.087 40.475 38.487 -0.166 0.000 1.551 42 N HN 0.364 nan 8.380 nan 0.000 0.487 43 P HA 0.108 nan 4.420 nan 0.000 0.261 43 P C 0.765 178.043 177.300 -0.037 0.000 1.268 43 P CA 0.259 63.328 63.100 -0.053 0.000 0.833 43 P CB 0.457 32.197 31.700 0.066 0.000 1.231 44 E N 1.344 121.514 120.200 -0.050 0.000 2.058 44 E HA -0.161 4.189 4.350 0.000 0.000 0.194 44 E C -0.765 175.808 176.600 -0.045 0.000 0.997 44 E CA 1.285 57.665 56.400 -0.033 0.000 0.801 44 E CB -2.388 27.294 29.700 -0.030 0.000 0.746 44 E HN 0.246 nan 8.360 nan 0.000 0.450 45 P HA -0.120 nan 4.420 nan 0.000 0.217 45 P C 1.255 178.517 177.300 -0.063 0.000 1.150 45 P CA 1.137 64.192 63.100 -0.076 0.000 0.832 45 P CB -0.018 31.631 31.700 -0.084 0.000 0.787 46 L N -2.096 119.104 121.223 -0.038 0.000 2.509 46 L HA 0.059 4.399 4.340 0.000 0.000 0.222 46 L C 2.060 178.932 176.870 0.004 0.000 1.123 46 L CA 0.521 55.355 54.840 -0.010 0.000 0.856 46 L CB -0.460 41.615 42.059 0.026 0.000 0.985 46 L HN -0.017 nan 8.230 nan 0.000 0.456 47 L N -0.756 120.469 121.223 0.005 0.000 2.416 47 L HA -0.010 4.330 4.340 0.000 0.000 0.216 47 L C 2.346 179.237 176.870 0.036 0.000 1.098 47 L CA 0.133 54.989 54.840 0.026 0.000 0.840 47 L CB -0.104 41.974 42.059 0.031 0.000 0.981 47 L HN 0.096 nan 8.230 nan 0.000 0.462 48 K N 1.023 121.423 120.400 0.001 0.000 2.030 48 K HA -0.241 4.079 4.320 0.000 0.000 0.222 48 K C 1.957 178.556 176.600 -0.001 0.000 1.056 48 K CA 2.217 58.492 56.287 -0.019 0.000 0.957 48 K CB -0.817 31.608 32.500 -0.124 0.000 0.727 48 K HN 0.302 nan 8.250 nan 0.000 0.452 49 G N -0.497 108.271 108.800 -0.053 0.000 2.440 49 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 49 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 49 G C 1.518 176.555 174.900 0.229 0.000 1.154 49 G CA 1.215 46.312 45.100 -0.006 0.000 0.767 49 G HN 0.231 nan 8.290 nan 0.000 0.552 50 V N 1.334 121.344 119.914 0.160 0.000 2.332 50 V HA -0.161 3.959 4.120 0.000 0.000 0.248 50 V C 3.438 179.670 176.094 0.231 0.000 1.055 50 V CA 2.807 65.205 62.300 0.164 0.000 1.038 50 V CB -1.289 30.580 31.823 0.075 0.000 0.651 50 V HN 0.577 nan 8.190 nan 0.000 0.450 51 R N -0.863 119.761 120.500 0.207 0.000 2.070 51 R HA -0.208 4.132 4.340 0.000 0.000 0.233 51 R C 2.106 178.552 176.300 0.242 0.000 1.137 51 R CA 2.186 58.404 56.100 0.196 0.000 0.945 51 R CB -1.652 28.753 30.300 0.175 0.000 0.845 51 R HN 0.608 nan 8.270 nan 0.000 0.430 52 Y N -0.623 119.748 120.300 0.118 0.000 2.181 52 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 52 Y C 2.284 178.342 175.900 0.264 0.000 1.146 52 Y CA 1.304 59.493 58.100 0.148 0.000 1.164 52 Y CB -0.850 37.648 38.460 0.063 0.000 0.982 52 Y HN 0.486 nan 8.280 nan 0.000 0.515 53 Y N -0.485 120.073 120.300 0.430 0.000 2.384 53 Y HA -0.226 4.324 4.550 0.000 0.000 0.289 53 Y C 1.591 177.550 175.900 0.097 0.000 1.152 53 Y CA 1.129 59.378 58.100 0.250 0.000 1.258 53 Y CB -0.043 38.531 38.460 0.189 0.000 0.979 53 Y HN 0.010 nan 8.280 nan 0.000 0.549 54 M N -1.010 118.733 119.600 0.237 0.000 2.475 54 M HA 0.128 4.608 4.480 0.000 0.000 0.283 54 M C 0.337 176.635 176.300 -0.004 0.000 1.165 54 M CA 0.071 55.437 55.300 0.110 0.000 0.976 54 M CB -0.969 31.708 32.600 0.128 0.000 1.428 54 M HN 0.303 nan 8.290 nan 0.000 0.495 55 C N 3.316 122.591 119.300 -0.042 0.000 4.056 55 C HA -0.120 4.340 4.460 0.000 0.000 0.302 55 C C 0.340 175.251 174.990 -0.132 0.000 1.356 55 C CA 0.459 59.403 59.018 -0.123 0.000 2.074 55 C CB -2.520 25.133 27.740 -0.146 0.000 1.328 55 C HN 0.521 nan 8.230 nan 0.000 0.684 56 E N 0.445 120.564 120.200 -0.134 0.000 2.969 56 E HA 0.220 4.570 4.350 0.000 0.000 0.213 56 E C -0.172 176.253 176.600 -0.293 0.000 1.107 56 E CA -0.259 56.061 56.400 -0.134 0.000 1.007 56 E CB 0.520 30.198 29.700 -0.037 0.000 1.326 56 E HN 0.619 nan 8.360 nan 0.000 0.432 57 N N 1.307 119.736 118.700 -0.453 0.000 2.493 57 N HA 0.044 4.784 4.740 0.000 0.000 0.275 57 N C 0.715 176.047 175.510 -0.297 0.000 1.186 57 N CA -0.491 52.061 53.050 -0.830 0.000 0.978 57 N CB 0.727 38.767 38.487 -0.745 0.000 1.184 57 N HN 0.055 nan 8.380 nan 0.000 0.487 58 D N 0.367 120.716 120.400 -0.084 0.000 2.292 58 D HA -0.172 4.468 4.640 0.000 0.000 0.205 58 D C 1.428 177.743 176.300 0.024 0.000 0.994 58 D CA 0.686 54.727 54.000 0.068 0.000 0.897 58 D CB 0.026 40.926 40.800 0.166 0.000 0.907 58 D HN 0.510 nan 8.370 nan 0.000 0.467 59 I N 0.851 121.418 120.570 -0.005 0.000 3.001 59 I HA -0.158 4.012 4.170 0.000 0.000 0.268 59 I C 1.192 177.304 176.117 -0.008 0.000 1.267 59 I CA 0.896 62.204 61.300 0.013 0.000 1.472 59 I CB 0.100 38.121 38.000 0.036 0.000 1.089 59 I HN -0.095 nan 8.210 nan 0.000 0.468 60 E N 0.979 121.158 120.200 -0.035 0.000 2.418 60 E HA -0.163 4.187 4.350 0.000 0.000 0.197 60 E C 1.601 178.194 176.600 -0.012 0.000 1.026 60 E CA 0.576 56.957 56.400 -0.031 0.000 0.862 60 E CB -0.030 29.641 29.700 -0.049 0.000 0.799 60 E HN 0.564 nan 8.360 nan 0.000 0.518 61 K N 0.917 121.317 120.400 -0.000 0.000 2.400 61 K HA 0.027 4.347 4.320 0.000 0.000 0.194 61 K C 1.056 177.662 176.600 0.011 0.000 1.033 61 K CA -0.054 56.237 56.287 0.007 0.000 1.021 61 K CB 0.216 32.725 32.500 0.015 0.000 0.808 61 K HN -0.082 nan 8.250 nan 0.000 0.505 62 K N 2.159 122.567 120.400 0.014 0.000 2.511 62 K HA -0.056 4.264 4.320 0.000 0.000 0.280 62 K C -0.565 176.043 176.600 0.014 0.000 1.008 62 K CA 0.519 56.818 56.287 0.019 0.000 1.050 62 K CB 0.473 32.988 32.500 0.025 0.000 0.889 62 K HN -0.111 nan 8.250 nan 0.000 0.484 63 R N 4.035 124.544 120.500 0.015 0.000 2.651 63 R HA 0.253 4.593 4.340 0.000 0.000 0.278 63 R C -0.844 175.467 176.300 0.018 0.000 1.010 63 R CA -0.884 55.224 56.100 0.013 0.000 0.896 63 R CB 1.585 31.889 30.300 0.007 0.000 1.211 63 R HN 0.683 nan 8.270 nan 0.000 0.456 64 R N 1.134 121.647 120.500 0.022 0.000 2.220 64 R HA 0.177 4.517 4.340 0.000 0.000 0.340 64 R C 0.720 177.048 176.300 0.046 0.000 1.076 64 R CA -0.079 56.039 56.100 0.031 0.000 0.920 64 R CB 0.813 31.129 30.300 0.026 0.000 1.062 64 R HN 0.677 nan 8.270 nan 0.000 0.469 65 T N 0.603 115.185 114.554 0.048 0.000 2.893 65 T HA 0.595 4.945 4.350 0.000 0.000 0.279 65 T C -0.564 174.222 174.700 0.142 0.000 0.991 65 T CA -0.550 61.577 62.100 0.045 0.000 0.950 65 T CB 1.163 69.980 68.868 -0.085 0.000 1.223 65 T HN 0.627 nan 8.240 nan 0.000 0.585 66 Y N -1.978 118.216 120.300 -0.175 0.000 2.774 66 Y HA 0.603 5.153 4.550 0.000 0.000 0.346 66 Y C -2.573 173.186 175.900 -0.235 0.000 1.222 66 Y CA -1.785 56.261 58.100 -0.090 0.000 1.088 66 Y CB 0.716 39.169 38.460 -0.012 0.000 1.354 66 Y HN 0.678 nan 8.280 nan 0.000 0.455 67 Y N 2.092 122.173 120.300 -0.364 0.000 2.352 67 Y HA 0.368 4.918 4.550 0.000 0.000 0.339 67 Y C 0.320 175.953 175.900 -0.446 0.000 0.992 67 Y CA -0.435 57.422 58.100 -0.405 0.000 1.100 67 Y CB 1.446 39.816 38.460 -0.151 0.000 1.192 67 Y HN 0.792 nan 8.280 nan 0.000 0.458 68 D N 1.129 121.337 120.400 -0.319 0.000 2.228 68 D HA 0.229 4.869 4.640 0.000 0.000 0.259 68 D C 1.296 177.592 176.300 -0.006 0.000 1.249 68 D CA 0.915 54.821 54.000 -0.156 0.000 0.997 68 D CB 0.683 41.404 40.800 -0.132 0.000 1.151 68 D HN 0.632 nan 8.370 nan 0.000 0.536 69 A N -0.085 122.743 122.820 0.013 0.000 1.837 69 A HA -0.010 4.310 4.320 0.000 0.000 0.216 69 A C 1.518 179.113 177.584 0.018 0.000 1.210 69 A CA 2.129 54.181 52.037 0.024 0.000 0.632 69 A CB -1.270 17.743 19.000 0.022 0.000 0.843 69 A HN 0.506 nan 8.150 nan 0.000 0.448 70 A N -0.673 122.154 122.820 0.012 0.000 3.135 70 A HA 0.471 4.791 4.320 0.000 0.000 0.253 70 A C 1.258 178.858 177.584 0.027 0.000 1.638 70 A CA 0.549 52.594 52.037 0.012 0.000 1.295 70 A CB -1.723 17.281 19.000 0.007 0.000 1.106 70 A HN 2.130 nan 8.150 nan 0.000 0.648 71 G N 0.081 108.912 108.800 0.051 0.000 2.395 71 G HA2 -0.300 3.660 3.960 0.000 0.000 0.300 71 G HA3 -0.300 3.660 3.960 0.000 0.000 0.300 71 G C 0.164 175.178 174.900 0.191 0.000 0.998 71 G CA 0.780 45.967 45.100 0.144 0.000 1.046 71 G HN 0.901 nan 8.290 nan 0.000 0.513 72 Q N -0.328 119.504 119.800 0.053 0.000 2.406 72 Q HA 0.414 4.754 4.340 0.000 0.000 0.242 72 Q C 0.760 176.613 176.000 -0.243 0.000 1.036 72 Q CA -0.520 55.253 55.803 -0.049 0.000 0.904 72 Q CB 0.347 29.045 28.738 -0.067 0.000 1.244 72 Q HN 0.587 nan 8.270 nan 0.000 0.478 73 Q N 3.404 122.999 119.800 -0.341 0.000 2.304 73 Q HA 0.131 4.471 4.340 0.000 0.000 0.315 73 Q C -1.407 174.341 176.000 -0.419 0.000 1.075 73 Q CA 0.649 56.040 55.803 -0.686 0.000 0.988 73 Q CB 0.451 28.869 28.738 -0.534 0.000 1.146 73 Q HN 0.689 nan 8.270 nan 0.000 0.383 74 L N 3.593 124.551 121.223 -0.442 0.000 2.505 74 L HA 0.404 4.744 4.340 0.000 0.000 0.259 74 L C -1.045 175.839 176.870 0.023 0.000 0.952 74 L CA -1.024 53.700 54.840 -0.194 0.000 0.840 74 L CB 2.166 44.090 42.059 -0.225 0.000 1.358 74 L HN 0.446 nan 8.230 nan 0.000 0.409 75 V N 2.865 122.816 119.914 0.063 0.000 2.740 75 V HA 0.080 4.200 4.120 0.000 0.000 0.303 75 V C -0.345 175.844 176.094 0.159 0.000 1.054 75 V CA 0.098 62.453 62.300 0.092 0.000 1.106 75 V CB 1.178 33.024 31.823 0.039 0.000 0.957 75 V HN 0.751 nan 8.190 nan 0.000 0.486 76 D N 3.079 123.527 120.400 0.079 0.000 2.440 76 D HA 0.252 4.892 4.640 0.000 0.000 0.239 76 D C 0.400 176.660 176.300 -0.067 0.000 1.084 76 D CA 0.136 54.094 54.000 -0.071 0.000 0.843 76 D CB 1.590 42.167 40.800 -0.372 0.000 1.097 76 D HN 0.586 nan 8.370 nan 0.000 0.531 77 D N 1.999 122.366 120.400 -0.055 0.000 2.392 77 D HA -0.101 4.539 4.640 0.000 0.000 0.228 77 D C 1.510 177.779 176.300 -0.052 0.000 1.003 77 D CA 1.016 54.993 54.000 -0.039 0.000 0.917 77 D CB -0.293 40.492 40.800 -0.024 0.000 0.890 77 D HN 0.490 nan 8.370 nan 0.000 0.532 78 T N -0.018 114.485 114.554 -0.085 0.000 2.684 78 T HA -0.036 4.314 4.350 0.000 0.000 0.267 78 T C 1.055 175.727 174.700 -0.048 0.000 1.036 78 T CA 1.061 63.115 62.100 -0.077 0.000 1.148 78 T CB -0.048 68.753 68.868 -0.113 0.000 0.863 78 T HN 0.458 nan 8.240 nan 0.000 0.436 79 K N 1.799 122.173 120.400 -0.044 0.000 2.123 79 K HA 0.390 4.710 4.320 0.000 0.000 0.259 79 K C -0.467 176.128 176.600 -0.008 0.000 0.960 79 K CA -0.434 55.840 56.287 -0.021 0.000 0.872 79 K CB 1.428 33.917 32.500 -0.017 0.000 1.079 79 K HN 0.064 nan 8.250 nan 0.000 0.440 80 T N 1.156 115.712 114.554 0.003 0.000 2.851 80 T HA 0.052 4.402 4.350 0.000 0.000 0.298 80 T C 0.102 174.810 174.700 0.013 0.000 0.977 80 T CA -0.521 61.584 62.100 0.008 0.000 1.126 80 T CB 0.195 69.072 68.868 0.015 0.000 0.916 80 T HN 0.496 nan 8.240 nan 0.000 0.529 81 N N 3.401 122.107 118.700 0.009 0.000 2.817 81 N HA 0.053 4.793 4.740 0.000 0.000 0.234 81 N C -0.277 175.240 175.510 0.011 0.000 1.066 81 N CA -0.481 52.577 53.050 0.013 0.000 0.926 81 N CB 0.246 38.738 38.487 0.009 0.000 1.176 81 N HN 0.578 nan 8.380 nan 0.000 0.506 82 N N 2.485 121.196 118.700 0.018 0.000 2.513 82 N HA 0.066 4.806 4.740 0.000 0.000 0.268 82 N C -0.896 174.622 175.510 0.013 0.000 1.180 82 N CA 0.176 53.234 53.050 0.013 0.000 0.948 82 N CB 0.488 38.990 38.487 0.025 0.000 1.083 82 N HN 0.581 nan 8.380 nan 0.000 0.455 83 R N 1.790 122.289 120.500 -0.002 0.000 2.631 83 R HA 0.236 4.576 4.340 0.000 0.000 0.289 83 R C -1.551 174.732 176.300 -0.028 0.000 1.303 83 R CA -0.656 55.444 56.100 -0.001 0.000 0.989 83 R CB -0.327 29.972 30.300 -0.001 0.000 1.208 83 R HN 0.278 nan 8.270 nan 0.000 0.461 84 T N 2.328 116.870 114.554 -0.021 0.000 2.744 84 T HA 0.265 4.615 4.350 0.000 0.000 0.291 84 T C 0.153 174.791 174.700 -0.102 0.000 0.957 84 T CA -0.385 61.658 62.100 -0.096 0.000 1.002 84 T CB 1.061 69.869 68.868 -0.100 0.000 0.919 84 T HN 0.600 nan 8.240 nan 0.000 0.468 85 S N 3.497 119.090 115.700 -0.179 0.000 2.433 85 S HA 0.395 4.865 4.470 0.000 0.000 0.310 85 S C -0.445 174.014 174.600 -0.235 0.000 1.097 85 S CA -1.017 57.098 58.200 -0.142 0.000 1.103 85 S CB 0.498 63.597 63.200 -0.169 0.000 0.992 85 S HN 0.657 nan 8.310 nan 0.000 0.469 86 H N 2.124 121.125 119.070 -0.115 0.000 2.525 86 H HA 0.360 4.916 4.556 0.000 0.000 0.339 86 H C 0.797 175.932 175.328 -0.322 0.000 1.109 86 H CA -0.069 55.817 56.048 -0.270 0.000 1.352 86 H CB 1.606 31.154 29.762 -0.356 0.000 1.461 86 H HN 0.893 nan 8.280 nan 0.000 0.533 87 A N 3.379 125.970 122.820 -0.382 0.000 2.346 87 A HA -0.017 4.303 4.320 0.000 0.000 0.242 87 A C 1.443 178.797 177.584 -0.384 0.000 1.323 87 A CA -0.421 51.407 52.037 -0.348 0.000 0.940 87 A CB -0.761 18.018 19.000 -0.368 0.000 0.943 87 A HN 0.829 nan 8.150 nan 0.000 0.501 88 W N -1.327 119.794 121.300 -0.297 0.000 2.333 88 W HA -0.255 4.405 4.660 0.000 0.000 0.316 88 W C 2.289 178.368 176.519 -0.733 0.000 1.215 88 W CA 1.560 58.524 57.345 -0.635 0.000 1.278 88 W CB -0.265 28.898 29.460 -0.496 0.000 1.154 88 W HN 0.749 nan 8.180 nan 0.000 0.486 89 H N 0.813 119.899 119.070 0.027 0.000 2.357 89 H HA -0.145 4.411 4.556 0.000 0.000 0.301 89 H C 2.093 177.465 175.328 0.073 0.000 1.082 89 H CA 2.320 58.512 56.048 0.240 0.000 1.342 89 H CB -0.330 29.690 29.762 0.431 0.000 1.389 89 H HN 0.038 nan 8.280 nan 0.000 0.511 90 K N -0.262 119.983 120.400 -0.259 0.000 2.063 90 K HA -0.146 4.174 4.320 0.000 0.000 0.208 90 K C 2.181 178.543 176.600 -0.397 0.000 1.048 90 K CA 1.492 57.413 56.287 -0.610 0.000 0.928 90 K CB -0.305 31.707 32.500 -0.814 0.000 0.713 90 K HN 0.328 nan 8.250 nan 0.000 0.442 91 L N 0.535 121.535 121.223 -0.371 0.000 2.046 91 L HA -0.110 4.230 4.340 0.000 0.000 0.208 91 L C 1.901 178.713 176.870 -0.097 0.000 1.077 91 L CA 1.602 56.277 54.840 -0.274 0.000 0.747 91 L CB -0.435 41.414 42.059 -0.350 0.000 0.896 91 L HN 0.135 nan 8.230 nan 0.000 0.432 92 F N -1.297 118.633 119.950 -0.033 0.000 2.146 92 F HA -0.116 4.411 4.527 0.000 0.000 0.298 92 F C 2.458 178.256 175.800 -0.003 0.000 1.096 92 F CA 1.131 59.108 58.000 -0.037 0.000 1.275 92 F CB -1.517 37.436 39.000 -0.079 0.000 1.008 92 F HN -0.130 nan 8.300 nan 0.000 0.480 93 V N 0.271 120.284 119.914 0.165 0.000 2.255 93 V HA -0.302 3.818 4.120 0.000 0.000 0.247 93 V C 2.167 178.352 176.094 0.151 0.000 1.051 93 V CA 2.241 64.622 62.300 0.135 0.000 1.018 93 V CB -0.627 31.263 31.823 0.111 0.000 0.641 93 V HN 0.168 nan 8.190 nan 0.000 0.445 94 D N -0.732 119.752 120.400 0.140 0.000 2.172 94 D HA -0.236 4.404 4.640 0.000 0.000 0.196 94 D C 2.201 178.570 176.300 0.115 0.000 0.999 94 D CA 1.606 55.679 54.000 0.122 0.000 0.856 94 D CB -0.172 40.663 40.800 0.057 0.000 0.934 94 D HN 0.549 nan 8.370 nan 0.000 0.453 95 Q N 0.146 120.017 119.800 0.119 0.000 2.046 95 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 95 Q C 2.097 178.175 176.000 0.130 0.000 0.975 95 Q CA 1.475 57.350 55.803 0.120 0.000 0.836 95 Q CB 0.068 28.878 28.738 0.120 0.000 0.896 95 Q HN 0.151 nan 8.270 nan 0.000 0.428 96 K N -0.456 120.018 120.400 0.122 0.000 2.026 96 K HA -0.132 4.188 4.320 0.000 0.000 0.208 96 K C 1.927 178.627 176.600 0.167 0.000 1.048 96 K CA 1.980 58.346 56.287 0.132 0.000 0.929 96 K CB -0.296 32.270 32.500 0.111 0.000 0.713 96 K HN 0.110 nan 8.250 nan 0.000 0.439 97 T N 0.917 115.550 114.554 0.132 0.000 2.580 97 T HA -0.262 4.088 4.350 0.000 0.000 0.265 97 T C 1.839 176.618 174.700 0.132 0.000 1.063 97 T CA 1.990 64.155 62.100 0.107 0.000 1.170 97 T CB -0.528 68.391 68.868 0.086 0.000 0.863 97 T HN 0.415 nan 8.240 nan 0.000 0.418 98 Q N -0.201 119.686 119.800 0.145 0.000 2.135 98 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 98 Q C 1.959 178.076 176.000 0.195 0.000 0.981 98 Q CA 1.611 57.502 55.803 0.146 0.000 0.856 98 Q CB -0.698 28.124 28.738 0.140 0.000 0.902 98 Q HN 0.656 nan 8.270 nan 0.000 0.425 99 Y N -0.138 120.213 120.300 0.085 0.000 2.145 99 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 99 Y C 1.724 177.676 175.900 0.087 0.000 1.145 99 Y CA 1.848 60.004 58.100 0.092 0.000 1.148 99 Y CB -0.164 38.361 38.460 0.108 0.000 0.981 99 Y HN 0.172 nan 8.280 nan 0.000 0.507 100 L N -1.965 119.374 121.223 0.192 0.000 2.095 100 L HA -0.099 4.241 4.340 0.000 0.000 0.204 100 L C 1.703 178.673 176.870 0.168 0.000 1.080 100 L CA 0.896 55.822 54.840 0.143 0.000 0.759 100 L CB -0.194 41.955 42.059 0.150 0.000 0.914 100 L HN -0.006 nan 8.230 nan 0.000 0.439 101 V N -1.413 118.571 119.914 0.116 0.000 3.502 101 V HA 0.186 4.306 4.120 0.000 0.000 0.288 101 V C 2.121 178.231 176.094 0.027 0.000 1.461 101 V CA 0.694 63.034 62.300 0.067 0.000 1.029 101 V CB 0.498 32.345 31.823 0.040 0.000 0.843 101 V HN 0.398 nan 8.190 nan 0.000 0.438 102 G N 0.496 109.324 108.800 0.046 0.000 2.505 102 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 102 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 102 G C 0.686 175.596 174.900 0.016 0.000 1.145 102 G CA 0.776 45.899 45.100 0.039 0.000 0.761 102 G HN 0.451 nan 8.290 nan 0.000 0.571 103 E N 1.083 121.282 120.200 -0.001 0.000 2.227 103 E HA 0.322 4.672 4.350 0.000 0.000 0.282 103 E C -2.324 174.252 176.600 -0.040 0.000 1.015 103 E CA -2.391 53.997 56.400 -0.020 0.000 0.823 103 E CB 1.366 31.044 29.700 -0.038 0.000 1.081 103 E HN 0.041 nan 8.360 nan 0.000 0.396 104 P HA -0.049 nan 4.420 nan 0.000 0.265 104 P C -0.388 176.836 177.300 -0.126 0.000 1.193 104 P CA -0.033 63.050 63.100 -0.029 0.000 0.765 104 P CB 0.446 32.160 31.700 0.022 0.000 0.823 105 V N 3.637 123.429 119.914 -0.203 0.000 2.673 105 V HA 0.059 4.179 4.120 0.000 0.000 0.303 105 V C 0.800 176.527 176.094 -0.612 0.000 1.046 105 V CA 0.597 62.587 62.300 -0.515 0.000 1.126 105 V CB 0.018 31.467 31.823 -0.624 0.000 0.934 105 V HN 0.550 nan 8.190 nan 0.000 0.487 106 T N 5.462 119.612 114.554 -0.673 0.000 2.859 106 T HA 0.702 5.052 4.350 0.000 0.000 0.281 106 T C -0.655 173.610 174.700 -0.724 0.000 1.005 106 T CA -0.056 61.734 62.100 -0.516 0.000 1.025 106 T CB 0.881 69.607 68.868 -0.236 0.000 0.977 106 T HN 0.337 nan 8.240 nan 0.000 0.458 107 F N 1.014 120.916 119.950 -0.081 0.000 2.546 107 F HA 0.663 5.190 4.527 -0.000 0.000 0.320 107 F C 0.526 176.275 175.800 -0.085 0.000 1.076 107 F CA -0.809 57.128 58.000 -0.105 0.000 0.928 107 F CB 2.340 41.238 39.000 -0.169 0.000 1.189 107 F HN 0.398 nan 8.300 nan 0.000 0.465 108 T N 0.344 114.959 114.554 0.101 0.000 3.032 108 T HA 0.630 4.980 4.350 0.000 0.000 0.312 108 T C -0.943 173.767 174.700 0.017 0.000 1.078 108 T CA -1.005 61.118 62.100 0.038 0.000 1.028 108 T CB 1.641 70.518 68.868 0.015 0.000 1.091 108 T HN 0.776 nan 8.240 nan 0.000 0.457 109 S N 0.857 116.553 115.700 -0.007 0.000 2.615 109 S HA 0.553 5.023 4.470 0.000 0.000 0.269 109 S C -0.821 173.766 174.600 -0.023 0.000 1.161 109 S CA -0.734 57.454 58.200 -0.020 0.000 0.817 109 S CB 1.649 64.818 63.200 -0.052 0.000 1.131 109 S HN 0.404 nan 8.310 nan 0.000 0.467 110 D N 0.829 121.219 120.400 -0.017 0.000 2.333 110 D HA 0.172 4.812 4.640 0.000 0.000 0.208 110 D C 0.118 176.405 176.300 -0.021 0.000 0.984 110 D CA 0.425 54.418 54.000 -0.013 0.000 0.873 110 D CB -0.051 40.749 40.800 -0.001 0.000 0.935 110 D HN 0.478 nan 8.370 nan 0.000 0.521 111 N N 1.162 119.838 118.700 -0.039 0.000 2.421 111 N HA 0.007 4.747 4.740 0.000 0.000 0.260 111 N C 0.722 176.174 175.510 -0.098 0.000 1.173 111 N CA 0.083 53.096 53.050 -0.060 0.000 0.960 111 N CB 0.717 39.149 38.487 -0.091 0.000 1.273 111 N HN -0.227 nan 8.380 nan 0.000 0.497 112 K N 1.101 121.464 120.400 -0.060 0.000 2.155 112 K HA 0.039 4.359 4.320 0.000 0.000 0.203 112 K C 1.498 178.047 176.600 -0.085 0.000 1.052 112 K CA 1.143 57.392 56.287 -0.064 0.000 0.948 112 K CB -0.127 32.350 32.500 -0.037 0.000 0.728 112 K HN 0.504 nan 8.250 nan 0.000 0.448 113 T N 1.354 115.868 114.554 -0.068 0.000 2.708 113 T HA -0.161 4.189 4.350 0.000 0.000 0.266 113 T C 1.698 176.334 174.700 -0.107 0.000 1.037 113 T CA 1.305 63.383 62.100 -0.038 0.000 1.146 113 T CB -0.423 68.513 68.868 0.113 0.000 0.865 113 T HN 0.140 nan 8.240 nan 0.000 0.435 114 L N 1.104 122.081 121.223 -0.411 0.000 2.013 114 L HA -0.031 4.309 4.340 0.000 0.000 0.212 114 L C 2.263 178.982 176.870 -0.251 0.000 1.073 114 L CA 1.613 56.061 54.840 -0.655 0.000 0.753 114 L CB -0.966 40.513 42.059 -0.967 0.000 0.890 114 L HN 0.178 nan 8.230 nan 0.000 0.432 115 L N -0.308 120.795 121.223 -0.200 0.000 2.131 115 L HA -0.197 4.143 4.340 0.000 0.000 0.210 115 L C 2.374 179.187 176.870 -0.097 0.000 1.092 115 L CA 1.759 56.520 54.840 -0.132 0.000 0.759 115 L CB -0.601 41.403 42.059 -0.091 0.000 0.903 115 L HN 0.440 nan 8.230 nan 0.000 0.435 116 E N -1.481 118.656 120.200 -0.106 0.000 2.017 116 E HA -0.262 4.088 4.350 0.000 0.000 0.193 116 E C 2.149 178.689 176.600 -0.099 0.000 0.997 116 E CA 1.881 58.202 56.400 -0.131 0.000 0.804 116 E CB -0.393 29.177 29.700 -0.217 0.000 0.757 116 E HN 0.559 nan 8.360 nan 0.000 0.448 117 Y N 0.344 120.643 120.300 -0.003 0.000 2.165 117 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 117 Y C 2.374 178.369 175.900 0.157 0.000 1.155 117 Y CA 0.810 58.984 58.100 0.122 0.000 1.164 117 Y CB -0.133 38.414 38.460 0.145 0.000 0.978 117 Y HN -0.066 nan 8.280 nan 0.000 0.513 118 V N 0.264 120.282 119.914 0.174 0.000 2.307 118 V HA -0.295 3.825 4.120 0.000 0.000 0.245 118 V C 1.987 177.939 176.094 -0.236 0.000 1.045 118 V CA 1.889 64.133 62.300 -0.094 0.000 1.024 118 V CB -0.534 31.066 31.823 -0.371 0.000 0.651 118 V HN 0.490 nan 8.190 nan 0.000 0.449 119 N N 0.222 118.839 118.700 -0.139 0.000 2.058 119 N HA -0.211 4.529 4.740 0.000 0.000 0.191 119 N C 1.947 177.433 175.510 -0.040 0.000 1.037 119 N CA 1.778 54.783 53.050 -0.075 0.000 0.848 119 N CB -0.298 38.177 38.487 -0.020 0.000 1.021 119 N HN 0.657 nan 8.380 nan 0.000 0.422 120 E N 1.340 121.533 120.200 -0.011 0.000 2.114 120 E HA -0.203 4.147 4.350 0.000 0.000 0.199 120 E C 1.931 178.550 176.600 0.032 0.000 1.008 120 E CA 1.209 57.626 56.400 0.027 0.000 0.810 120 E CB -0.403 29.330 29.700 0.056 0.000 0.739 120 E HN 0.333 nan 8.360 nan 0.000 0.456 121 L N -0.565 120.643 121.223 -0.025 0.000 2.162 121 L HA 0.282 4.622 4.340 0.000 0.000 0.205 121 L C 1.013 177.803 176.870 -0.133 0.000 1.086 121 L CA 1.641 56.427 54.840 -0.090 0.000 0.778 121 L CB -0.048 41.775 42.059 -0.394 0.000 0.928 121 L HN 0.139 nan 8.230 nan 0.000 0.446 122 A N -1.118 121.549 122.820 -0.254 0.000 3.258 122 A HA 0.469 4.789 4.320 0.000 0.000 0.318 122 A C -0.166 177.359 177.584 -0.098 0.000 0.990 122 A CA -0.100 51.638 52.037 -0.498 0.000 0.885 122 A CB -0.183 18.084 19.000 -1.221 0.000 1.090 122 A HN 0.371 nan 8.150 nan 0.000 0.479 123 D N -0.976 119.495 120.400 0.118 0.000 2.460 123 D HA 0.091 4.731 4.640 0.000 0.000 0.263 123 D C 0.666 177.083 176.300 0.195 0.000 1.209 123 D CA 0.337 54.456 54.000 0.199 0.000 0.818 123 D CB 0.821 41.703 40.800 0.135 0.000 1.239 123 D HN 0.338 nan 8.370 nan 0.000 0.530 124 D N -0.821 119.696 120.400 0.194 0.000 2.760 124 D HA 0.004 4.644 4.640 0.000 0.000 0.285 124 D C 0.830 177.213 176.300 0.139 0.000 1.178 124 D CA 0.237 54.323 54.000 0.143 0.000 1.031 124 D CB 0.690 41.546 40.800 0.094 0.000 1.544 124 D HN -0.045 nan 8.370 nan 0.000 0.468 125 D N 0.305 120.798 120.400 0.154 0.000 2.234 125 D HA -0.065 4.575 4.640 0.000 0.000 0.205 125 D C 1.823 178.227 176.300 0.174 0.000 0.962 125 D CA 0.214 54.284 54.000 0.117 0.000 0.855 125 D CB 0.047 40.892 40.800 0.074 0.000 0.951 125 D HN 0.186 nan 8.370 nan 0.000 0.500 126 F N 2.650 122.673 119.950 0.123 0.000 2.102 126 F HA -0.201 4.326 4.527 0.000 0.000 0.298 126 F C 1.668 177.524 175.800 0.093 0.000 1.105 126 F CA 1.454 59.534 58.000 0.134 0.000 1.239 126 F CB -0.036 39.013 39.000 0.081 0.000 0.991 126 F HN -0.204 nan 8.300 nan 0.000 0.474 127 D N 0.603 121.056 120.400 0.088 0.000 2.087 127 D HA -0.215 4.425 4.640 0.000 0.000 0.192 127 D C 1.832 178.092 176.300 -0.066 0.000 0.993 127 D CA 1.799 55.782 54.000 -0.027 0.000 0.828 127 D CB -0.987 39.858 40.800 0.075 0.000 0.968 127 D HN 0.382 nan 8.370 nan 0.000 0.448 128 D N 0.404 120.802 120.400 -0.003 0.000 2.221 128 D HA -0.120 4.520 4.640 0.000 0.000 0.204 128 D C 2.008 178.297 176.300 -0.019 0.000 0.982 128 D CA 0.457 54.454 54.000 -0.004 0.000 0.857 128 D CB 0.094 40.902 40.800 0.014 0.000 0.934 128 D HN 0.242 nan 8.370 nan 0.000 0.475 129 I N 0.442 120.992 120.570 -0.033 0.000 2.585 129 I HA -0.084 4.086 4.170 0.000 0.000 0.254 129 I C 2.299 178.433 176.117 0.029 0.000 1.129 129 I CA 0.247 61.544 61.300 -0.005 0.000 1.455 129 I CB -0.784 37.200 38.000 -0.027 0.000 1.111 129 I HN -0.007 nan 8.210 nan 0.000 0.433 130 L N 1.425 122.577 121.223 -0.119 0.000 2.083 130 L HA -0.127 4.213 4.340 0.000 0.000 0.209 130 L C 2.122 178.898 176.870 -0.156 0.000 1.083 130 L CA 1.736 56.458 54.840 -0.198 0.000 0.752 130 L CB -0.899 40.905 42.059 -0.424 0.000 0.899 130 L HN 0.212 nan 8.230 nan 0.000 0.433 131 N N -0.273 118.370 118.700 -0.095 0.000 2.104 131 N HA -0.185 4.555 4.740 0.000 0.000 0.190 131 N C 1.610 177.090 175.510 -0.049 0.000 1.024 131 N CA 1.404 54.423 53.050 -0.052 0.000 0.853 131 N CB 0.007 38.483 38.487 -0.019 0.000 1.008 131 N HN 0.454 nan 8.380 nan 0.000 0.424 132 E N 0.077 120.254 120.200 -0.038 0.000 2.208 132 E HA -0.043 4.307 4.350 0.000 0.000 0.193 132 E C 1.689 178.254 176.600 -0.058 0.000 0.988 132 E CA 0.737 57.118 56.400 -0.033 0.000 0.828 132 E CB -0.254 29.445 29.700 -0.001 0.000 0.763 132 E HN 0.376 nan 8.360 nan 0.000 0.478 133 T N 0.804 115.302 114.554 -0.093 0.000 2.857 133 T HA -0.051 4.299 4.350 0.000 0.000 0.266 133 T C 2.167 176.731 174.700 -0.227 0.000 1.048 133 T CA 0.850 62.823 62.100 -0.211 0.000 1.139 133 T CB -0.058 68.498 68.868 -0.520 0.000 0.874 133 T HN -0.031 nan 8.240 nan 0.000 0.455 134 V N 2.055 121.856 119.914 -0.188 0.000 2.358 134 V HA -0.133 3.987 4.120 0.000 0.000 0.246 134 V C 2.555 178.612 176.094 -0.062 0.000 1.047 134 V CA 1.515 63.745 62.300 -0.116 0.000 1.035 134 V CB -0.572 31.214 31.823 -0.061 0.000 0.658 134 V HN 0.455 nan 8.190 nan 0.000 0.452 135 K N 0.614 120.976 120.400 -0.063 0.000 2.063 135 K HA -0.242 4.078 4.320 0.000 0.000 0.208 135 K C 1.900 178.428 176.600 -0.121 0.000 1.048 135 K CA 2.185 58.423 56.287 -0.081 0.000 0.928 135 K CB -0.379 32.051 32.500 -0.116 0.000 0.713 135 K HN 0.571 nan 8.250 nan 0.000 0.442 136 N N 0.793 119.423 118.700 -0.116 0.000 2.120 136 N HA -0.153 4.587 4.740 0.000 0.000 0.188 136 N C 2.026 177.500 175.510 -0.060 0.000 1.024 136 N CA 1.646 54.640 53.050 -0.093 0.000 0.852 136 N CB -0.146 38.302 38.487 -0.066 0.000 1.003 136 N HN 0.432 nan 8.380 nan 0.000 0.424 137 M N -0.112 119.447 119.600 -0.067 0.000 2.476 137 M HA 0.087 4.567 4.480 0.000 0.000 0.262 137 M C 1.349 177.650 176.300 0.001 0.000 1.079 137 M CA 1.207 56.479 55.300 -0.047 0.000 1.104 137 M CB 0.182 32.744 32.600 -0.064 0.000 1.409 137 M HN -0.131 nan 8.290 nan 0.000 0.467 138 S N 1.536 117.251 115.700 0.024 0.000 2.388 138 S HA 0.022 4.492 4.470 0.000 0.000 0.223 138 S C 1.404 176.091 174.600 0.145 0.000 1.034 138 S CA 1.477 59.736 58.200 0.100 0.000 0.963 138 S CB -0.439 62.834 63.200 0.122 0.000 0.827 138 S HN 0.661 nan 8.310 nan 0.000 0.481 139 N N 0.930 119.695 118.700 0.109 0.000 2.270 139 N HA 0.018 4.758 4.740 0.000 0.000 0.181 139 N C 1.625 177.173 175.510 0.063 0.000 1.016 139 N CA 0.794 53.941 53.050 0.161 0.000 0.870 139 N CB 0.078 38.612 38.487 0.079 0.000 0.979 139 N HN 0.317 nan 8.380 nan 0.000 0.431 140 K N -1.086 119.327 120.400 0.022 0.000 2.313 140 K HA 0.213 4.533 4.320 0.000 0.000 0.197 140 K C 1.024 177.616 176.600 -0.013 0.000 1.061 140 K CA 0.662 56.950 56.287 0.003 0.000 0.980 140 K CB 0.818 33.321 32.500 0.005 0.000 0.888 140 K HN 0.204 nan 8.250 nan 0.000 0.502 141 G N 1.825 110.619 108.800 -0.010 0.000 2.194 141 G HA2 -0.235 3.725 3.960 0.000 0.000 0.236 141 G HA3 -0.235 3.725 3.960 0.000 0.000 0.236 141 G C 0.037 174.913 174.900 -0.040 0.000 0.987 141 G CA 0.115 45.205 45.100 -0.016 0.000 0.635 141 G HN 0.307 nan 8.290 nan 0.000 0.520 142 I N -0.627 119.900 120.570 -0.073 0.000 2.763 142 I HA 0.572 4.742 4.170 0.000 0.000 0.292 142 I C -2.183 173.813 176.117 -0.201 0.000 1.610 142 I CA -0.837 60.361 61.300 -0.171 0.000 1.002 142 I CB 2.055 39.904 38.000 -0.252 0.000 1.416 142 I HN 0.058 nan 8.210 nan 0.000 0.479 143 E N 4.600 124.651 120.200 -0.248 0.000 2.275 143 E HA 0.483 4.833 4.350 0.000 0.000 0.270 143 E C -2.171 174.333 176.600 -0.160 0.000 0.882 143 E CA -0.309 56.004 56.400 -0.146 0.000 0.758 143 E CB 1.371 31.031 29.700 -0.068 0.000 1.195 143 E HN 0.395 nan 8.360 nan 0.000 0.419 144 Y N 2.768 123.181 120.300 0.189 0.000 2.387 144 Y HA 0.662 5.212 4.550 0.000 0.000 0.330 144 Y C -0.314 175.837 175.900 0.419 0.000 1.133 144 Y CA -0.574 57.663 58.100 0.227 0.000 1.152 144 Y CB 1.158 39.747 38.460 0.214 0.000 1.215 144 Y HN 0.539 nan 8.280 nan 0.000 0.466 145 W N 2.981 124.529 121.300 0.413 0.000 3.217 145 W HA 0.410 5.070 4.660 0.000 0.000 0.323 145 W C -2.136 174.472 176.519 0.147 0.000 1.216 145 W CA -1.658 55.886 57.345 0.332 0.000 1.194 145 W CB 0.284 29.946 29.460 0.337 0.000 1.397 145 W HN 0.597 nan 8.180 nan 0.000 0.537 146 H N 4.818 123.955 119.070 0.112 0.000 2.481 146 H HA 0.478 5.034 4.556 0.000 0.000 0.333 146 H C -2.503 172.781 175.328 -0.074 0.000 1.066 146 H CA -2.229 53.661 56.048 -0.264 0.000 1.209 146 H CB 2.478 31.619 29.762 -1.036 0.000 1.445 146 H HN 0.183 nan 8.280 nan 0.000 0.488 147 P HA 0.214 nan 4.420 nan 0.000 0.290 147 P C -1.259 175.707 177.300 -0.557 0.000 1.276 147 P CA -0.213 62.520 63.100 -0.612 0.000 0.808 147 P CB 0.626 32.005 31.700 -0.535 0.000 0.966 148 F N 0.735 120.424 119.950 -0.435 0.000 2.678 148 F HA 0.541 5.068 4.527 -0.000 0.000 0.308 148 F C -1.732 174.069 175.800 0.002 0.000 1.118 148 F CA -1.567 56.458 58.000 0.041 0.000 0.959 148 F CB 0.962 40.021 39.000 0.098 0.000 1.305 148 F HN 0.200 nan 8.300 nan 0.000 0.443 149 V N 2.170 122.162 119.914 0.130 0.000 2.465 149 V HA 0.589 4.709 4.120 0.000 0.000 0.279 149 V C 0.125 176.204 176.094 -0.026 0.000 1.045 149 V CA 0.792 63.087 62.300 -0.007 0.000 0.938 149 V CB 0.597 32.552 31.823 0.221 0.000 0.986 149 V HN 1.223 nan 8.190 nan 0.000 0.467 150 D N 3.672 123.982 120.400 -0.150 0.000 2.362 150 D HA 0.403 5.043 4.640 0.000 0.000 0.238 150 D C 1.234 177.576 176.300 0.069 0.000 1.212 150 D CA 0.450 54.419 54.000 -0.051 0.000 0.902 150 D CB 0.434 41.181 40.800 -0.088 0.000 1.180 150 D HN 1.197 nan 8.370 nan 0.000 0.445 151 E N -1.102 119.155 120.200 0.095 0.000 2.118 151 E HA 0.016 4.366 4.350 0.000 0.000 0.195 151 E C 2.213 178.853 176.600 0.066 0.000 0.992 151 E CA 2.185 58.637 56.400 0.086 0.000 0.804 151 E CB -1.316 28.433 29.700 0.081 0.000 0.741 151 E HN 0.965 nan 8.360 nan 0.000 0.458 152 E N -0.788 119.446 120.200 0.057 0.000 2.482 152 E HA 0.322 4.672 4.350 0.000 0.000 0.196 152 E C 1.962 178.605 176.600 0.071 0.000 1.047 152 E CA 1.216 57.649 56.400 0.056 0.000 0.869 152 E CB -0.769 28.960 29.700 0.049 0.000 0.836 152 E HN 1.612 nan 8.360 nan 0.000 0.520 153 G N -0.296 108.555 108.800 0.084 0.000 2.157 153 G HA2 -0.186 3.774 3.960 0.000 0.000 0.239 153 G HA3 -0.186 3.774 3.960 0.000 0.000 0.239 153 G C 0.214 175.239 174.900 0.208 0.000 0.982 153 G CA 0.289 45.465 45.100 0.127 0.000 0.650 153 G HN 0.404 nan 8.290 nan 0.000 0.527 154 E N -0.756 119.532 120.200 0.146 0.000 2.280 154 E HA 0.579 4.929 4.350 0.000 0.000 0.264 154 E C -0.229 176.364 176.600 -0.012 0.000 1.064 154 E CA -0.962 55.541 56.400 0.172 0.000 0.900 154 E CB 0.925 30.694 29.700 0.115 0.000 1.123 154 E HN 0.143 nan 8.360 nan 0.000 0.418 155 F N 1.659 121.404 119.950 -0.341 0.000 2.456 155 F HA 0.181 4.708 4.527 0.000 0.000 0.358 155 F C 0.121 175.726 175.800 -0.326 0.000 1.095 155 F CA 0.294 57.927 58.000 -0.612 0.000 1.216 155 F CB 0.578 39.096 39.000 -0.803 0.000 1.125 155 F HN 0.129 nan 8.300 nan 0.000 0.549 156 D N 4.150 123.873 120.400 -1.130 0.000 2.602 156 D HA 0.334 4.974 4.640 0.000 0.000 0.236 156 D C -1.785 173.952 176.300 -0.938 0.000 1.209 156 D CA -0.244 53.207 54.000 -0.914 0.000 0.831 156 D CB 1.780 41.981 40.800 -0.998 0.000 1.478 156 D HN 0.455 nan 8.370 nan 0.000 0.438 157 Y N -0.681 119.299 120.300 -0.534 0.000 2.433 157 Y HA 0.720 5.271 4.550 0.000 0.000 0.337 157 Y C -1.586 174.265 175.900 -0.083 0.000 1.026 157 Y CA -1.035 56.888 58.100 -0.294 0.000 1.037 157 Y CB 1.238 39.487 38.460 -0.352 0.000 1.245 157 Y HN 0.050 nan 8.280 nan 0.000 0.443 158 V N 5.143 125.129 119.914 0.121 0.000 2.789 158 V HA 0.371 4.491 4.120 0.000 0.000 0.311 158 V C -0.131 176.114 176.094 0.253 0.000 1.073 158 V CA -1.096 61.275 62.300 0.118 0.000 0.921 158 V CB 2.460 34.407 31.823 0.207 0.000 1.009 158 V HN 0.924 nan 8.190 nan 0.000 0.426 159 I N 3.131 123.850 120.570 0.248 0.000 2.648 159 I HA 0.157 4.327 4.170 0.000 0.000 0.284 159 I C -0.888 175.525 176.117 0.493 0.000 1.153 159 I CA 0.401 61.954 61.300 0.422 0.000 1.426 159 I CB 0.369 38.550 38.000 0.302 0.000 1.381 159 I HN 0.546 nan 8.210 nan 0.000 0.571 160 F N 8.815 128.928 119.950 0.273 0.000 2.449 160 F HA 0.421 4.948 4.527 0.000 0.000 0.344 160 F C -2.060 173.857 175.800 0.194 0.000 1.180 160 F CA -2.758 55.358 58.000 0.192 0.000 1.209 160 F CB 0.214 39.339 39.000 0.208 0.000 1.440 160 F HN 0.268 nan 8.300 nan 0.000 0.526 161 P HA -0.111 nan 4.420 nan 0.000 0.257 161 P C 0.522 177.930 177.300 0.179 0.000 1.153 161 P CA 0.594 63.768 63.100 0.124 0.000 0.762 161 P CB 0.697 32.415 31.700 0.029 0.000 0.743 162 A N 4.759 127.722 122.820 0.239 0.000 2.070 162 A HA -0.201 4.119 4.320 0.000 0.000 0.220 162 A C 1.543 179.279 177.584 0.255 0.000 1.159 162 A CA 1.513 53.761 52.037 0.352 0.000 0.656 162 A CB -0.723 18.420 19.000 0.238 0.000 0.800 162 A HN 0.600 nan 8.150 nan 0.000 0.453 163 E N 0.291 120.593 120.200 0.170 0.000 2.511 163 E HA -0.017 4.333 4.350 0.000 0.000 0.196 163 E C 1.089 177.784 176.600 0.158 0.000 1.066 163 E CA 1.034 57.544 56.400 0.183 0.000 0.871 163 E CB -0.161 29.609 29.700 0.117 0.000 0.863 163 E HN 0.749 nan 8.360 nan 0.000 0.520 164 E N -0.233 120.001 120.200 0.057 0.000 2.489 164 E HA 0.136 4.486 4.350 0.000 0.000 0.204 164 E C -0.044 176.472 176.600 -0.141 0.000 1.006 164 E CA -0.097 56.264 56.400 -0.064 0.000 0.936 164 E CB 0.367 30.005 29.700 -0.103 0.000 1.002 164 E HN 0.174 nan 8.360 nan 0.000 0.488 165 M N 0.822 120.387 119.600 -0.058 0.000 2.409 165 M HA 0.434 4.914 4.480 0.000 0.000 0.329 165 M C -0.338 175.869 176.300 -0.156 0.000 1.180 165 M CA -0.525 54.720 55.300 -0.092 0.000 1.053 165 M CB 1.131 33.694 32.600 -0.063 0.000 1.586 165 M HN -0.113 nan 8.290 nan 0.000 0.461 166 I N 1.604 122.079 120.570 -0.158 0.000 2.512 166 I HA 0.464 4.634 4.170 0.000 0.000 0.287 166 I C -1.031 175.045 176.117 -0.069 0.000 1.069 166 I CA -0.555 60.690 61.300 -0.093 0.000 1.056 166 I CB 2.147 40.074 38.000 -0.122 0.000 1.229 166 I HN 0.241 nan 8.210 nan 0.000 0.429 167 V N 7.010 126.906 119.914 -0.029 0.000 2.531 167 V HA 0.586 4.706 4.120 0.000 0.000 0.301 167 V C -0.499 175.601 176.094 0.011 0.000 1.034 167 V CA -0.624 61.653 62.300 -0.039 0.000 0.865 167 V CB 2.413 34.188 31.823 -0.080 0.000 0.995 167 V HN 0.422 nan 8.190 nan 0.000 0.424 168 V N 4.567 124.486 119.914 0.009 0.000 2.962 168 V HA 0.982 5.102 4.120 0.000 0.000 0.313 168 V C -0.356 175.751 176.094 0.021 0.000 1.099 168 V CA -0.150 62.163 62.300 0.021 0.000 0.971 168 V CB 1.961 33.797 31.823 0.022 0.000 1.028 168 V HN 1.004 nan 8.190 nan 0.000 0.430 240 G N 0.312 109.256 108.800 0.240 0.000 2.397 240 G HA2 -0.012 3.948 3.960 0.000 0.000 0.211 240 G HA3 -0.012 3.948 3.960 0.000 0.000 0.211 240 G C 0.250 175.255 174.900 0.175 0.000 1.077 240 G CA 0.712 45.919 45.100 0.179 0.000 0.649 240 G HN 0.490 nan 8.290 nan 0.000 0.511 241 R N 0.135 120.752 120.500 0.195 0.000 2.720 241 R HA 1.023 5.363 4.340 0.000 0.000 0.272 241 R C 0.805 177.248 176.300 0.238 0.000 0.991 241 R CA 0.484 56.681 56.100 0.162 0.000 1.010 241 R CB 0.100 30.462 30.300 0.103 0.000 1.141 241 R HN 1.992 nan 8.270 nan 0.000 0.494 242 V N 1.726 121.761 119.914 0.202 0.000 2.644 242 V HA 0.290 4.410 4.120 0.000 0.000 0.305 242 V C -1.360 174.931 176.094 0.329 0.000 1.053 242 V CA -0.631 61.798 62.300 0.216 0.000 1.186 242 V CB 0.211 32.111 31.823 0.128 0.000 0.895 242 V HN 0.845 nan 8.190 nan 0.000 0.490 243 P HA 0.341 nan 4.420 nan 0.000 0.236 243 P C -0.526 176.821 177.300 0.078 0.000 1.709 243 P CA 0.246 63.578 63.100 0.388 0.000 0.942 243 P CB -0.543 31.451 31.700 0.490 0.000 1.615 244 I N -3.252 117.311 120.570 -0.011 0.000 2.828 244 I HA 0.574 4.744 4.170 0.000 0.000 0.302 244 I C -0.891 175.161 176.117 -0.108 0.000 1.101 244 I CA -1.961 59.283 61.300 -0.094 0.000 1.031 244 I CB 2.461 40.424 38.000 -0.061 0.000 1.231 244 I HN -0.343 nan 8.210 nan 0.000 0.427 245 I N 5.244 125.794 120.570 -0.034 0.000 2.359 245 I HA 0.425 4.595 4.170 0.000 0.000 0.284 245 I C -2.378 173.699 176.117 -0.067 0.000 1.018 245 I CA -1.924 59.316 61.300 -0.101 0.000 1.173 245 I CB 1.467 39.413 38.000 -0.089 0.000 1.326 245 I HN 0.361 nan 8.210 nan 0.000 0.462 246 P HA 0.225 nan 4.420 nan 0.000 0.280 246 P C -1.008 175.958 177.300 -0.556 0.000 1.244 246 P CA -0.119 62.866 63.100 -0.191 0.000 0.784 246 P CB 0.503 32.196 31.700 -0.012 0.000 0.913 247 F N 2.406 122.154 119.950 -0.336 0.000 2.325 247 F HA 0.348 4.875 4.527 0.000 0.000 0.369 247 F C 1.128 176.772 175.800 -0.260 0.000 1.095 247 F CA -0.591 57.227 58.000 -0.303 0.000 1.082 247 F CB 1.490 40.243 39.000 -0.412 0.000 1.289 247 F HN -0.019 nan 8.300 nan 0.000 0.462 248 K N 2.072 122.431 120.400 -0.067 0.000 2.258 248 K HA 0.085 4.405 4.320 0.000 0.000 0.284 248 K C 0.875 177.465 176.600 -0.017 0.000 1.051 248 K CA -0.284 55.965 56.287 -0.063 0.000 0.923 248 K CB 0.994 33.461 32.500 -0.055 0.000 1.046 248 K HN 0.462 nan 8.250 nan 0.000 0.474 249 N N 2.736 121.428 118.700 -0.014 0.000 2.084 249 N HA -0.130 4.610 4.740 0.000 0.000 0.190 249 N C 0.036 175.564 175.510 0.030 0.000 1.030 249 N CA 1.628 54.688 53.050 0.017 0.000 0.849 249 N CB 0.301 38.807 38.487 0.032 0.000 1.012 249 N HN 0.539 nan 8.380 nan 0.000 0.423 250 N N -1.010 117.710 118.700 0.033 0.000 3.427 250 N HA 0.073 4.813 4.740 0.000 0.000 0.364 250 N C 0.693 176.216 175.510 0.021 0.000 1.538 250 N CA -0.419 52.656 53.050 0.041 0.000 0.662 250 N CB -0.163 38.381 38.487 0.095 0.000 1.881 250 N HN -0.071 nan 8.380 nan 0.000 0.634 251 E N 0.908 121.124 120.200 0.027 0.000 2.075 251 E HA -0.003 4.347 4.350 0.000 0.000 0.190 251 E C 0.706 177.322 176.600 0.026 0.000 0.969 251 E CA 1.278 57.690 56.400 0.019 0.000 0.815 251 E CB -0.116 29.594 29.700 0.017 0.000 0.776 251 E HN 0.449 nan 8.360 nan 0.000 0.457 252 E N 0.304 120.531 120.200 0.044 0.000 2.516 252 E HA 0.017 4.367 4.350 0.000 0.000 0.199 252 E C 0.374 176.986 176.600 0.020 0.000 1.069 252 E CA 0.427 56.849 56.400 0.037 0.000 0.876 252 E CB -0.330 29.404 29.700 0.057 0.000 0.843 252 E HN 0.255 nan 8.360 nan 0.000 0.530 253 M N -0.869 118.745 119.600 0.022 0.000 2.612 253 M HA -0.222 4.258 4.480 0.000 0.000 0.194 253 M C -0.233 176.059 176.300 -0.013 0.000 0.530 253 M CA 0.291 55.593 55.300 0.002 0.000 0.548 253 M CB -2.194 30.404 32.600 -0.002 0.000 2.013 253 M HN 0.050 nan 8.290 nan 0.000 0.711 254 V N -2.279 117.626 119.914 -0.014 0.000 2.785 254 V HA 0.679 4.799 4.120 0.000 0.000 0.300 254 V C 0.904 176.968 176.094 -0.051 0.000 1.062 254 V CA -0.398 61.853 62.300 -0.082 0.000 1.029 254 V CB 1.778 33.486 31.823 -0.192 0.000 1.024 254 V HN 0.358 nan 8.190 nan 0.000 0.477 255 S N 0.845 116.481 115.700 -0.107 0.000 2.600 255 S HA 0.094 4.564 4.470 0.000 0.000 0.265 255 S C 0.812 175.400 174.600 -0.019 0.000 1.325 255 S CA 0.452 58.624 58.200 -0.047 0.000 1.002 255 S CB 0.651 63.794 63.200 -0.095 0.000 0.921 255 S HN 0.911 nan 8.310 nan 0.000 0.554 256 D N 1.113 121.600 120.400 0.144 0.000 2.144 256 D HA -0.079 4.561 4.640 0.000 0.000 0.199 256 D C 1.679 177.924 176.300 -0.090 0.000 0.984 256 D CA 0.942 55.111 54.000 0.281 0.000 0.834 256 D CB -0.234 40.818 40.800 0.419 0.000 0.955 256 D HN 0.440 nan 8.370 nan 0.000 0.465 257 L N 0.849 121.853 121.223 -0.365 0.000 2.263 257 L HA -0.209 4.131 4.340 0.000 0.000 0.216 257 L C 1.813 178.158 176.870 -0.876 0.000 1.111 257 L CA 1.523 55.801 54.840 -0.937 0.000 0.773 257 L CB -0.283 41.196 42.059 -0.967 0.000 0.906 257 L HN -0.158 nan 8.230 nan 0.000 0.439 258 K N -0.306 119.659 120.400 -0.724 0.000 2.152 258 K HA -0.170 4.150 4.320 0.000 0.000 0.206 258 K C 1.389 177.535 176.600 -0.756 0.000 1.048 258 K CA 1.978 57.781 56.287 -0.807 0.000 0.933 258 K CB -0.405 31.477 32.500 -1.030 0.000 0.721 258 K HN 0.458 nan 8.250 nan 0.000 0.447 259 F N -0.842 118.916 119.950 -0.319 0.000 2.727 259 F HA 0.162 4.689 4.527 -0.000 0.000 0.302 259 F C 0.380 176.164 175.800 -0.027 0.000 1.097 259 F CA -0.330 57.591 58.000 -0.131 0.000 1.330 259 F CB 0.175 39.159 39.000 -0.028 0.000 1.084 259 F HN 0.099 nan 8.300 nan 0.000 0.578 260 Y N -2.899 117.434 120.300 0.055 0.000 2.858 260 Y HA 0.394 4.944 4.550 0.000 0.000 0.270 260 Y C 1.423 177.318 175.900 -0.007 0.000 1.063 260 Y CA -1.218 56.896 58.100 0.023 0.000 1.263 260 Y CB -1.080 37.399 38.460 0.032 0.000 1.378 260 Y HN -0.157 nan 8.280 nan 0.000 0.578 261 K N 1.469 121.763 120.400 -0.177 0.000 2.044 261 K HA -0.228 4.092 4.320 0.000 0.000 0.210 261 K C 0.854 177.460 176.600 0.010 0.000 1.049 261 K CA 2.321 58.505 56.287 -0.172 0.000 0.927 261 K CB -0.226 32.048 32.500 -0.376 0.000 0.713 261 K HN 0.322 nan 8.250 nan 0.000 0.443 262 D N 0.841 121.243 120.400 0.002 0.000 2.149 262 D HA -0.187 4.453 4.640 0.000 0.000 0.194 262 D C 1.959 178.317 176.300 0.097 0.000 1.001 262 D CA 1.079 55.107 54.000 0.046 0.000 0.849 262 D CB -0.102 40.713 40.800 0.024 0.000 0.939 262 D HN 0.242 nan 8.370 nan 0.000 0.449 263 L N 0.042 121.337 121.223 0.119 0.000 2.007 263 L HA -0.079 4.261 4.340 0.000 0.000 0.205 263 L C 2.613 179.590 176.870 0.180 0.000 1.073 263 L CA 0.560 55.474 54.840 0.125 0.000 0.744 263 L CB -0.418 41.689 42.059 0.080 0.000 0.898 263 L HN 0.012 nan 8.230 nan 0.000 0.435 264 I N 0.280 120.989 120.570 0.230 0.000 2.143 264 I HA -0.388 3.782 4.170 0.000 0.000 0.245 264 I C 2.194 178.517 176.117 0.344 0.000 1.068 264 I CA 1.477 62.972 61.300 0.326 0.000 1.326 264 I CB -0.478 37.803 38.000 0.468 0.000 1.028 264 I HN 0.345 nan 8.210 nan 0.000 0.412 265 D N 0.625 121.201 120.400 0.293 0.000 2.097 265 D HA -0.150 4.490 4.640 0.000 0.000 0.195 265 D C 1.933 178.358 176.300 0.208 0.000 0.989 265 D CA 1.184 55.336 54.000 0.253 0.000 0.827 265 D CB -0.477 40.441 40.800 0.197 0.000 0.966 265 D HN 0.273 nan 8.370 nan 0.000 0.456 266 N N -0.026 118.781 118.700 0.178 0.000 2.069 266 N HA -0.194 4.546 4.740 0.000 0.000 0.191 266 N C 1.722 177.324 175.510 0.153 0.000 1.031 266 N CA 0.691 53.823 53.050 0.136 0.000 0.852 266 N CB -0.663 37.887 38.487 0.105 0.000 1.018 266 N HN 0.318 nan 8.380 nan 0.000 0.423 267 Y N 1.429 121.769 120.300 0.067 0.000 2.165 267 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 267 Y C 1.653 177.581 175.900 0.047 0.000 1.155 267 Y CA 1.666 59.783 58.100 0.029 0.000 1.164 267 Y CB -0.074 38.406 38.460 0.032 0.000 0.978 267 Y HN 0.058 nan 8.280 nan 0.000 0.513 268 D N -1.028 119.598 120.400 0.377 0.000 2.144 268 D HA -0.149 4.491 4.640 0.000 0.000 0.200 268 D C 2.315 178.734 176.300 0.197 0.000 0.978 268 D CA 1.547 55.758 54.000 0.352 0.000 0.833 268 D CB -0.330 40.646 40.800 0.294 0.000 0.961 268 D HN 0.263 nan 8.370 nan 0.000 0.470 269 S N 0.245 116.034 115.700 0.148 0.000 2.356 269 S HA -0.094 4.376 4.470 0.000 0.000 0.223 269 S C 2.175 176.817 174.600 0.069 0.000 1.032 269 S CA 0.604 58.862 58.200 0.096 0.000 1.005 269 S CB -0.160 63.088 63.200 0.081 0.000 0.867 269 S HN 0.261 nan 8.310 nan 0.000 0.449 270 I N 1.555 122.150 120.570 0.043 0.000 2.202 270 I HA -0.162 4.008 4.170 0.000 0.000 0.242 270 I C 2.495 178.624 176.117 0.020 0.000 1.091 270 I CA 1.239 62.540 61.300 0.001 0.000 1.368 270 I CB -0.805 37.154 38.000 -0.069 0.000 1.058 270 I HN 0.296 nan 8.210 nan 0.000 0.410 271 T N -0.139 114.441 114.554 0.043 0.000 2.788 271 T HA -0.138 4.212 4.350 0.000 0.000 0.268 271 T C 2.061 176.830 174.700 0.115 0.000 1.044 271 T CA 1.672 63.833 62.100 0.102 0.000 1.139 271 T CB -0.229 68.800 68.868 0.267 0.000 0.867 271 T HN 0.254 nan 8.240 nan 0.000 0.454 272 S N 1.450 117.216 115.700 0.110 0.000 2.368 272 S HA -0.059 4.411 4.470 0.000 0.000 0.224 272 S C 2.526 177.170 174.600 0.074 0.000 1.029 272 S CA 0.882 59.132 58.200 0.083 0.000 0.988 272 S CB -0.400 62.843 63.200 0.072 0.000 0.838 272 S HN 0.440 nan 8.310 nan 0.000 0.462 273 S N 1.525 117.263 115.700 0.064 0.000 2.365 273 S HA -0.139 4.331 4.470 0.000 0.000 0.225 273 S C 2.134 176.768 174.600 0.057 0.000 1.039 273 S CA 1.758 59.988 58.200 0.051 0.000 1.033 273 S CB -0.783 62.438 63.200 0.035 0.000 0.887 273 S HN 0.595 nan 8.310 nan 0.000 0.447 274 T N 2.218 116.814 114.554 0.071 0.000 2.788 274 T HA -0.000 4.350 4.350 0.000 0.000 0.268 274 T C 1.806 176.635 174.700 0.215 0.000 1.044 274 T CA 1.008 63.169 62.100 0.100 0.000 1.139 274 T CB -0.215 68.727 68.868 0.123 0.000 0.867 274 T HN 0.221 nan 8.240 nan 0.000 0.454 275 M N 1.206 120.925 119.600 0.198 0.000 2.175 275 M HA -0.051 4.429 4.480 0.000 0.000 0.264 275 M C 1.695 178.099 176.300 0.174 0.000 1.063 275 M CA 1.250 56.675 55.300 0.208 0.000 1.119 275 M CB -0.951 31.709 32.600 0.101 0.000 1.377 275 M HN 0.146 nan 8.290 nan 0.000 0.415 276 D N -0.046 120.421 120.400 0.113 0.000 2.117 276 D HA -0.094 4.546 4.640 0.000 0.000 0.197 276 D C 2.099 178.453 176.300 0.090 0.000 0.987 276 D CA 1.180 55.231 54.000 0.085 0.000 0.829 276 D CB -0.152 40.682 40.800 0.057 0.000 0.961 276 D HN 0.185 nan 8.370 nan 0.000 0.460 277 S N -0.368 115.373 115.700 0.068 0.000 2.368 277 S HA -0.097 4.373 4.470 0.000 0.000 0.225 277 S C 1.787 176.394 174.600 0.011 0.000 1.030 277 S CA 0.544 58.747 58.200 0.005 0.000 0.999 277 S CB -0.343 62.804 63.200 -0.088 0.000 0.844 277 S HN 0.232 nan 8.310 nan 0.000 0.459 278 F N 1.112 121.077 119.950 0.026 0.000 2.216 278 F HA -0.095 4.432 4.527 0.000 0.000 0.300 278 F C 2.831 178.680 175.800 0.081 0.000 1.085 278 F CA 1.039 59.053 58.000 0.024 0.000 1.326 278 F CB -0.249 38.743 39.000 -0.013 0.000 1.027 278 F HN 0.165 nan 8.300 nan 0.000 0.497 279 S N -0.248 115.603 115.700 0.252 0.000 2.357 279 S HA -0.164 4.306 4.470 0.000 0.000 0.221 279 S C 1.733 176.410 174.600 0.128 0.000 1.031 279 S CA 1.473 59.769 58.200 0.159 0.000 0.982 279 S CB -0.310 62.952 63.200 0.103 0.000 0.853 279 S HN 0.285 nan 8.310 nan 0.000 0.458 280 D N 0.542 121.007 120.400 0.108 0.000 2.218 280 D HA -0.079 4.561 4.640 0.000 0.000 0.204 280 D C 1.524 177.867 176.300 0.072 0.000 0.976 280 D CA 0.587 54.627 54.000 0.065 0.000 0.853 280 D CB -0.470 40.356 40.800 0.043 0.000 0.939 280 D HN 0.453 nan 8.370 nan 0.000 0.481 281 F N 1.970 121.907 119.950 -0.023 0.000 2.192 281 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 281 F C 2.186 177.971 175.800 -0.025 0.000 1.079 281 F CA 1.314 59.290 58.000 -0.040 0.000 1.303 281 F CB 0.084 39.052 39.000 -0.053 0.000 1.024 281 F HN -0.160 nan 8.300 nan 0.000 0.494 282 Q N -0.173 119.659 119.800 0.054 0.000 2.119 282 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 282 Q C 0.685 176.623 176.000 -0.103 0.000 0.972 282 Q CA 0.898 56.691 55.803 -0.016 0.000 0.847 282 Q CB -0.499 28.276 28.738 0.062 0.000 0.903 282 Q HN 0.432 nan 8.270 nan 0.000 0.433 283 Q N 1.054 120.800 119.800 -0.089 0.000 2.423 283 Q HA 0.253 4.593 4.340 0.000 0.000 0.235 283 Q C -0.536 175.366 176.000 -0.163 0.000 1.100 283 Q CA -0.146 55.601 55.803 -0.094 0.000 0.908 283 Q CB 0.194 28.903 28.738 -0.049 0.000 1.312 283 Q HN 0.268 nan 8.270 nan 0.000 0.497 284 I N 1.926 122.364 120.570 -0.219 0.000 2.441 284 I HA 0.096 4.266 4.170 0.000 0.000 0.287 284 I C 0.205 176.069 176.117 -0.421 0.000 1.049 284 I CA -0.385 60.691 61.300 -0.374 0.000 1.381 284 I CB 1.042 38.752 38.000 -0.483 0.000 1.409 284 I HN 0.068 nan 8.210 nan 0.000 0.523 285 V N 7.697 127.381 119.914 -0.382 0.000 2.350 285 V HA 0.227 4.347 4.120 0.000 0.000 0.276 285 V C -0.590 175.323 176.094 -0.302 0.000 1.028 285 V CA -0.461 61.687 62.300 -0.253 0.000 0.860 285 V CB 0.522 32.264 31.823 -0.135 0.000 0.990 285 V HN 0.381 nan 8.190 nan 0.000 0.453 286 Y N 3.654 123.942 120.300 -0.020 0.000 2.350 286 Y HA 0.432 4.982 4.550 0.000 0.000 0.340 286 Y C 0.328 176.189 175.900 -0.066 0.000 1.006 286 Y CA -0.595 57.496 58.100 -0.016 0.000 1.166 286 Y CB 1.419 39.915 38.460 0.060 0.000 1.168 286 Y HN 0.330 nan 8.280 nan 0.000 0.502 287 V N 6.180 126.140 119.914 0.077 0.000 2.364 287 V HA 0.196 4.316 4.120 0.000 0.000 0.272 287 V C -0.083 176.018 176.094 0.011 0.000 1.036 287 V CA -0.656 61.652 62.300 0.015 0.000 0.880 287 V CB 0.732 32.556 31.823 0.003 0.000 0.991 287 V HN 0.607 nan 8.190 nan 0.000 0.460 288 L N 5.911 127.098 121.223 -0.060 0.000 2.272 288 L HA 0.499 4.839 4.340 0.000 0.000 0.284 288 L C 0.546 177.407 176.870 -0.015 0.000 1.045 288 L CA -0.236 54.555 54.840 -0.081 0.000 0.842 288 L CB 0.792 42.670 42.059 -0.301 0.000 1.224 288 L HN 0.715 nan 8.230 nan 0.000 0.430 289 K N 1.483 121.902 120.400 0.031 0.000 2.234 289 K HA 0.523 4.843 4.320 0.000 0.000 0.277 289 K C 0.717 177.358 176.600 0.068 0.000 1.038 289 K CA 0.208 56.519 56.287 0.041 0.000 0.888 289 K CB 0.609 33.130 32.500 0.033 0.000 1.091 289 K HN 0.772 nan 8.250 nan 0.000 0.467 290 N N 0.888 119.626 118.700 0.064 0.000 2.705 290 N HA -0.186 4.554 4.740 0.000 0.000 0.255 290 N C -0.047 175.524 175.510 0.101 0.000 1.008 290 N CA 1.152 54.240 53.050 0.064 0.000 0.742 290 N CB -2.400 36.110 38.487 0.038 0.000 0.906 290 N HN 1.340 nan 8.380 nan 0.000 0.541 291 Y N 0.270 120.560 120.300 -0.016 0.000 2.610 291 Y HA 0.313 4.863 4.550 -0.000 0.000 0.332 291 Y C 1.319 177.218 175.900 -0.002 0.000 1.201 291 Y CA 0.688 58.780 58.100 -0.013 0.000 1.465 291 Y CB 0.665 39.098 38.460 -0.046 0.000 1.283 291 Y HN 0.530 nan 8.280 nan 0.000 0.563 292 D N 3.163 123.289 120.400 -0.457 0.000 2.084 292 D HA 0.014 4.654 4.640 0.000 0.000 0.196 292 D C 0.800 176.762 176.300 -0.563 0.000 0.985 292 D CA 1.399 55.154 54.000 -0.410 0.000 0.826 292 D CB -0.277 40.378 40.800 -0.242 0.000 0.978 292 D HN 0.760 nan 8.370 nan 0.000 0.456 293 G N -1.486 106.702 108.800 -1.019 0.000 2.483 293 G HA2 0.397 4.357 3.960 0.000 0.000 0.248 293 G HA3 0.397 4.357 3.960 0.000 0.000 0.248 293 G C 0.676 175.358 174.900 -0.364 0.000 1.248 293 G CA 0.366 45.120 45.100 -0.577 0.000 0.838 293 G HN 0.342 nan 8.290 nan 0.000 0.566 294 E N 0.267 120.391 120.200 -0.127 0.000 2.190 294 E HA 0.085 4.435 4.350 0.000 0.000 0.191 294 E C 1.479 178.112 176.600 0.055 0.000 0.978 294 E CA 0.730 57.117 56.400 -0.022 0.000 0.839 294 E CB -1.099 28.589 29.700 -0.020 0.000 0.787 294 E HN 1.053 nan 8.360 nan 0.000 0.473 295 N N 2.051 120.789 118.700 0.064 0.000 2.497 295 N HA 0.311 5.051 4.740 0.000 0.000 0.268 295 N C -1.442 174.176 175.510 0.180 0.000 1.171 295 N CA -0.624 52.486 53.050 0.099 0.000 0.948 295 N CB 0.338 38.872 38.487 0.078 0.000 1.069 295 N HN 0.135 nan 8.380 nan 0.000 0.460 296 P HA 0.055 nan 4.420 nan 0.000 0.224 296 P C 1.877 179.275 177.300 0.162 0.000 1.157 296 P CA 1.440 64.624 63.100 0.140 0.000 0.799 296 P CB 0.175 31.921 31.700 0.076 0.000 0.809 297 K N 0.594 121.072 120.400 0.130 0.000 2.026 297 K HA -0.174 4.146 4.320 0.000 0.000 0.208 297 K C 2.300 178.987 176.600 0.145 0.000 1.048 297 K CA 2.328 58.686 56.287 0.119 0.000 0.929 297 K CB -2.057 30.493 32.500 0.084 0.000 0.713 297 K HN 0.296 nan 8.250 nan 0.000 0.439 298 E N 0.231 120.525 120.200 0.157 0.000 2.136 298 E HA -0.221 4.129 4.350 0.000 0.000 0.202 298 E C 1.876 178.597 176.600 0.201 0.000 1.019 298 E CA 1.802 58.299 56.400 0.162 0.000 0.819 298 E CB -0.958 28.837 29.700 0.159 0.000 0.739 298 E HN 0.738 nan 8.360 nan 0.000 0.458 299 F N 2.062 122.087 119.950 0.125 0.000 2.031 299 F HA -0.173 4.354 4.527 0.000 0.000 0.295 299 F C 2.734 178.525 175.800 -0.015 0.000 1.133 299 F CA 3.060 61.088 58.000 0.046 0.000 1.188 299 F CB -0.588 38.346 39.000 -0.109 0.000 0.974 299 F HN 0.236 nan 8.300 nan 0.000 0.473 300 T N 0.303 114.865 114.554 0.014 0.000 2.833 300 T HA -0.122 4.228 4.350 0.000 0.000 0.269 300 T C 2.113 176.735 174.700 -0.131 0.000 1.054 300 T CA 1.194 63.227 62.100 -0.111 0.000 1.135 300 T CB -1.004 67.912 68.868 0.081 0.000 0.869 300 T HN 0.383 nan 8.240 nan 0.000 0.466 301 A N 1.877 124.699 122.820 0.002 0.000 1.874 301 A HA 0.019 4.339 4.320 0.000 0.000 0.214 301 A C 2.226 179.878 177.584 0.114 0.000 1.189 301 A CA 1.305 53.421 52.037 0.132 0.000 0.615 301 A CB -0.895 18.212 19.000 0.179 0.000 0.830 301 A HN 0.550 nan 8.150 nan 0.000 0.443 302 N N -0.795 117.927 118.700 0.036 0.000 2.289 302 N HA -0.125 4.615 4.740 0.000 0.000 0.184 302 N C 1.643 177.127 175.510 -0.044 0.000 1.016 302 N CA 1.095 54.179 53.050 0.057 0.000 0.872 302 N CB -0.076 38.426 38.487 0.025 0.000 0.973 302 N HN 0.425 nan 8.380 nan 0.000 0.433 303 L N 0.606 121.662 121.223 -0.277 0.000 2.162 303 L HA 0.082 4.422 4.340 0.000 0.000 0.205 303 L C 2.122 178.830 176.870 -0.269 0.000 1.086 303 L CA 1.284 55.907 54.840 -0.363 0.000 0.778 303 L CB -0.259 41.353 42.059 -0.746 0.000 0.928 303 L HN -0.068 nan 8.230 nan 0.000 0.446 304 R N -1.976 118.352 120.500 -0.288 0.000 2.075 304 R HA -0.076 4.264 4.340 0.000 0.000 0.226 304 R C 1.712 177.723 176.300 -0.482 0.000 1.114 304 R CA 1.766 57.628 56.100 -0.397 0.000 0.972 304 R CB -0.177 29.826 30.300 -0.495 0.000 0.869 304 R HN 0.474 nan 8.270 nan 0.000 0.437 305 Y N -1.601 118.615 120.300 -0.140 0.000 2.481 305 Y HA 0.216 4.766 4.550 0.000 0.000 0.258 305 Y C 0.346 175.937 175.900 -0.516 0.000 1.103 305 Y CA -0.149 57.788 58.100 -0.271 0.000 1.287 305 Y CB 0.617 38.921 38.460 -0.261 0.000 1.108 305 Y HN 0.000 nan 8.280 nan 0.000 0.529 306 H N -1.875 117.224 119.070 0.048 0.000 2.797 306 H HA 0.396 4.952 4.556 -0.000 0.000 0.372 306 H C 0.754 176.058 175.328 -0.040 0.000 1.168 306 H CA 0.209 56.262 56.048 0.010 0.000 1.163 306 H CB 1.815 31.585 29.762 0.014 0.000 1.778 306 H HN 0.089 nan 8.280 nan 0.000 0.551 307 S N 1.504 117.256 115.700 0.087 0.000 2.547 307 S HA 0.093 4.563 4.470 0.000 0.000 0.235 307 S C 0.958 175.561 174.600 0.004 0.000 0.980 307 S CA 0.436 58.649 58.200 0.021 0.000 0.941 307 S CB -0.120 63.095 63.200 0.026 0.000 0.763 307 S HN 0.230 nan 8.310 nan 0.000 0.532 308 V N 1.624 121.552 119.914 0.023 0.000 2.539 308 V HA 0.561 4.681 4.120 0.000 0.000 0.292 308 V C -0.231 175.848 176.094 -0.025 0.000 1.045 308 V CA -0.676 61.627 62.300 0.006 0.000 0.945 308 V CB 1.455 33.286 31.823 0.014 0.000 0.993 308 V HN 0.387 nan 8.190 nan 0.000 0.464 309 I N 3.265 123.839 120.570 0.006 0.000 2.447 309 I HA 0.537 4.707 4.170 0.000 0.000 0.287 309 I C 0.261 176.449 176.117 0.118 0.000 1.023 309 I CA -0.604 60.737 61.300 0.068 0.000 1.083 309 I CB 1.761 39.804 38.000 0.073 0.000 1.245 309 I HN 0.722 nan 8.210 nan 0.000 0.434 310 K N 5.602 126.100 120.400 0.163 0.000 2.227 310 K HA 0.750 5.070 4.320 0.000 0.000 0.280 310 K C -0.986 175.686 176.600 0.121 0.000 1.041 310 K CA -0.382 55.964 56.287 0.098 0.000 0.905 310 K CB 1.569 34.087 32.500 0.029 0.000 1.068 310 K HN 0.410 nan 8.250 nan 0.000 0.470 311 V N 2.452 122.415 119.914 0.081 0.000 2.638 311 V HA 0.592 4.712 4.120 0.000 0.000 0.306 311 V C 0.197 176.307 176.094 0.026 0.000 1.052 311 V CA -0.234 62.115 62.300 0.081 0.000 0.885 311 V CB 1.848 33.743 31.823 0.120 0.000 0.999 311 V HN 1.168 nan 8.190 nan 0.000 0.424 312 S N 3.376 119.076 115.700 0.001 0.000 2.786 312 S HA 0.993 5.463 4.470 0.000 0.000 0.302 312 S C 0.587 175.190 174.600 0.004 0.000 1.080 312 S CA 0.114 58.310 58.200 -0.008 0.000 0.925 312 S CB 1.457 64.637 63.200 -0.033 0.000 1.325 312 S HN 2.207 nan 8.310 nan 0.000 0.576 313 G N 0.820 109.619 108.800 -0.002 0.000 2.547 313 G HA2 -0.215 3.745 3.960 0.000 0.000 0.271 313 G HA3 -0.215 3.745 3.960 0.000 0.000 0.271 313 G C -0.323 174.583 174.900 0.010 0.000 1.209 313 G CA 0.481 45.584 45.100 0.004 0.000 0.959 313 G HN 0.788 nan 8.290 nan 0.000 0.563 314 D N 1.543 121.951 120.400 0.013 0.000 2.440 314 D HA 0.333 4.973 4.640 0.000 0.000 0.216 314 D C 1.538 177.851 176.300 0.022 0.000 1.150 314 D CA 0.830 54.839 54.000 0.015 0.000 0.832 314 D CB 0.284 41.091 40.800 0.012 0.000 0.992 314 D HN 0.626 nan 8.370 nan 0.000 0.502 315 G N 0.274 109.091 108.800 0.029 0.000 2.608 315 G HA2 0.489 4.449 3.960 0.000 0.000 0.212 315 G HA3 0.489 4.449 3.960 0.000 0.000 0.212 315 G C 0.507 175.435 174.900 0.045 0.000 1.572 315 G CA 0.445 45.567 45.100 0.038 0.000 1.064 315 G HN 0.340 nan 8.290 nan 0.000 0.556 316 G N -3.345 105.491 108.800 0.060 0.000 2.344 316 G HA2 0.453 4.413 3.960 0.000 0.000 0.282 316 G HA3 0.453 4.413 3.960 0.000 0.000 0.282 316 G C -2.033 172.915 174.900 0.080 0.000 1.281 316 G CA 0.081 45.221 45.100 0.067 0.000 0.877 316 G HN 1.199 nan 8.290 nan 0.000 0.494 317 V N 1.620 121.586 119.914 0.085 0.000 2.447 317 V HA 0.473 4.593 4.120 0.000 0.000 0.292 317 V C -1.226 174.927 176.094 0.099 0.000 1.021 317 V CA -0.880 61.485 62.300 0.109 0.000 0.850 317 V CB 1.535 33.450 31.823 0.153 0.000 1.005 317 V HN 0.646 nan 8.190 nan 0.000 0.426 318 D N 2.847 123.293 120.400 0.077 0.000 2.175 318 D HA 0.547 5.187 4.640 0.000 0.000 0.248 318 D C 0.170 176.491 176.300 0.035 0.000 1.047 318 D CA -0.008 54.019 54.000 0.046 0.000 0.883 318 D CB 2.491 43.303 40.800 0.020 0.000 1.180 318 D HN 0.656 nan 8.370 nan 0.000 0.438 319 T N -0.859 113.685 114.554 -0.017 0.000 2.855 319 T HA 0.639 4.989 4.350 0.000 0.000 0.281 319 T C -0.033 174.592 174.700 -0.125 0.000 1.007 319 T CA -0.886 61.141 62.100 -0.122 0.000 1.009 319 T CB 0.996 69.749 68.868 -0.191 0.000 0.983 319 T HN 0.166 nan 8.240 nan 0.000 0.455 320 L N 2.531 123.653 121.223 -0.167 0.000 2.305 320 L HA 0.617 4.957 4.340 0.000 0.000 0.284 320 L C 0.372 177.139 176.870 -0.173 0.000 1.013 320 L CA -0.839 53.923 54.840 -0.129 0.000 0.819 320 L CB 1.671 43.672 42.059 -0.096 0.000 1.227 320 L HN 0.616 nan 8.230 nan 0.000 0.417 321 R N 1.996 122.411 120.500 -0.141 0.000 2.670 321 R HA 0.692 5.032 4.340 0.000 0.000 0.289 321 R C -0.407 175.855 176.300 -0.065 0.000 0.965 321 R CA -0.596 55.396 56.100 -0.180 0.000 0.899 321 R CB 2.086 32.234 30.300 -0.253 0.000 1.173 321 R HN 0.733 nan 8.270 nan 0.000 0.456 322 A N 2.523 125.321 122.820 -0.036 0.000 2.531 322 A HA 0.004 4.324 4.320 0.000 0.000 0.236 322 A C -0.120 177.546 177.584 0.136 0.000 1.062 322 A CA 0.299 52.370 52.037 0.057 0.000 0.760 322 A CB 0.201 19.253 19.000 0.086 0.000 0.995 322 A HN 0.792 nan 8.150 nan 0.000 0.501 323 E N 1.276 121.506 120.200 0.050 0.000 2.266 323 E HA 0.486 4.836 4.350 0.000 0.000 0.277 323 E C -1.042 175.524 176.600 -0.056 0.000 1.018 323 E CA -0.363 56.044 56.400 0.012 0.000 0.840 323 E CB 0.613 30.306 29.700 -0.010 0.000 1.082 323 E HN 0.570 nan 8.360 nan 0.000 0.395 324 I N 6.057 126.530 120.570 -0.162 0.000 2.339 324 I HA 0.231 4.401 4.170 0.000 0.000 0.290 324 I C -1.806 174.177 176.117 -0.222 0.000 0.994 324 I CA -1.979 59.143 61.300 -0.297 0.000 1.191 324 I CB 1.624 39.229 38.000 -0.659 0.000 1.343 324 I HN 0.403 nan 8.210 nan 0.000 0.458 325 P HA 0.120 nan 4.420 nan 0.000 0.220 325 P C 1.029 178.279 177.300 -0.084 0.000 1.793 325 P CA -0.078 62.965 63.100 -0.096 0.000 0.917 325 P CB 0.314 31.979 31.700 -0.058 0.000 1.755 326 V N 0.116 119.962 119.914 -0.114 0.000 2.332 326 V HA -0.230 3.890 4.120 0.000 0.000 0.248 326 V C 2.120 178.200 176.094 -0.023 0.000 1.055 326 V CA 2.082 64.354 62.300 -0.047 0.000 1.038 326 V CB -0.664 31.141 31.823 -0.031 0.000 0.651 326 V HN 0.230 nan 8.190 nan 0.000 0.450 327 D N 0.125 120.503 120.400 -0.036 0.000 2.077 327 D HA -0.095 4.545 4.640 0.000 0.000 0.196 327 D C 2.455 178.742 176.300 -0.021 0.000 0.986 327 D CA 1.839 55.825 54.000 -0.024 0.000 0.829 327 D CB -0.331 40.453 40.800 -0.027 0.000 0.983 327 D HN 0.436 nan 8.370 nan 0.000 0.453 328 S N 1.180 116.865 115.700 -0.026 0.000 2.370 328 S HA -0.160 4.310 4.470 0.000 0.000 0.226 328 S C 2.158 176.742 174.600 -0.027 0.000 1.033 328 S CA 1.198 59.384 58.200 -0.023 0.000 1.011 328 S CB -0.399 62.787 63.200 -0.023 0.000 0.852 328 S HN 0.363 nan 8.310 nan 0.000 0.457 329 A N 2.166 124.968 122.820 -0.030 0.000 1.859 329 A HA -0.026 4.294 4.320 0.000 0.000 0.217 329 A C 2.455 180.011 177.584 -0.046 0.000 1.198 329 A CA 2.052 54.066 52.037 -0.038 0.000 0.629 329 A CB -1.388 17.597 19.000 -0.026 0.000 0.830 329 A HN 0.603 nan 8.150 nan 0.000 0.446 330 A N -0.768 122.037 122.820 -0.026 0.000 1.969 330 A HA -0.129 4.191 4.320 0.000 0.000 0.218 330 A C 2.093 179.666 177.584 -0.018 0.000 1.169 330 A CA 2.074 54.100 52.037 -0.019 0.000 0.635 330 A CB -0.395 18.607 19.000 0.003 0.000 0.810 330 A HN 0.602 nan 8.150 nan 0.000 0.445 331 K N -0.329 120.060 120.400 -0.018 0.000 2.031 331 K HA -0.165 4.155 4.320 0.000 0.000 0.205 331 K C 2.016 178.606 176.600 -0.016 0.000 1.049 331 K CA 1.610 57.890 56.287 -0.012 0.000 0.939 331 K CB -0.122 32.371 32.500 -0.011 0.000 0.717 331 K HN 0.388 nan 8.250 nan 0.000 0.438 332 E N 0.790 120.973 120.200 -0.028 0.000 2.047 332 E HA -0.128 4.222 4.350 0.000 0.000 0.191 332 E C 1.876 178.449 176.600 -0.044 0.000 0.987 332 E CA 1.241 57.622 56.400 -0.031 0.000 0.799 332 E CB -0.209 29.469 29.700 -0.037 0.000 0.752 332 E HN 0.299 nan 8.360 nan 0.000 0.449 333 L N 0.594 121.764 121.223 -0.089 0.000 2.129 333 L HA -0.235 4.105 4.340 0.000 0.000 0.212 333 L C 2.583 179.441 176.870 -0.020 0.000 1.087 333 L CA 1.795 56.539 54.840 -0.160 0.000 0.757 333 L CB -0.422 41.479 42.059 -0.263 0.000 0.896 333 L HN 0.343 nan 8.230 nan 0.000 0.434 334 E N 0.329 120.535 120.200 0.009 0.000 2.051 334 E HA -0.281 4.069 4.350 0.000 0.000 0.192 334 E C 2.366 178.995 176.600 0.047 0.000 0.991 334 E CA 1.241 57.670 56.400 0.049 0.000 0.799 334 E CB -0.016 29.702 29.700 0.031 0.000 0.748 334 E HN 0.289 nan 8.360 nan 0.000 0.449 335 R N 0.353 120.867 120.500 0.023 0.000 2.066 335 R HA -0.114 4.226 4.340 0.000 0.000 0.232 335 R C 2.444 178.757 176.300 0.021 0.000 1.131 335 R CA 1.514 57.623 56.100 0.016 0.000 0.955 335 R CB -0.355 29.949 30.300 0.005 0.000 0.851 335 R HN 0.260 nan 8.270 nan 0.000 0.432 336 I N 1.092 121.680 120.570 0.030 0.000 2.151 336 I HA -0.366 3.804 4.170 0.000 0.000 0.243 336 I C 2.848 178.979 176.117 0.023 0.000 1.080 336 I CA 1.639 62.967 61.300 0.046 0.000 1.339 336 I CB -0.353 37.705 38.000 0.095 0.000 1.039 336 I HN 0.419 nan 8.210 nan 0.000 0.409 337 Q N 0.352 120.201 119.800 0.082 0.000 2.135 337 Q HA -0.306 4.034 4.340 0.000 0.000 0.204 337 Q C 1.767 177.755 176.000 -0.019 0.000 0.981 337 Q CA 2.376 58.166 55.803 -0.022 0.000 0.856 337 Q CB -0.115 28.730 28.738 0.179 0.000 0.902 337 Q HN 0.577 nan 8.270 nan 0.000 0.425 338 D N -0.255 120.171 120.400 0.043 0.000 2.117 338 D HA -0.175 4.465 4.640 0.000 0.000 0.198 338 D C 1.496 177.796 176.300 -0.001 0.000 0.982 338 D CA 1.486 55.516 54.000 0.050 0.000 0.828 338 D CB 0.108 40.919 40.800 0.018 0.000 0.967 338 D HN 0.290 nan 8.370 nan 0.000 0.464 339 E N -0.576 119.602 120.200 -0.037 0.000 2.077 339 E HA -0.147 4.203 4.350 0.000 0.000 0.193 339 E C 1.969 178.492 176.600 -0.128 0.000 0.989 339 E CA 0.358 56.722 56.400 -0.060 0.000 0.800 339 E CB -0.088 29.591 29.700 -0.036 0.000 0.746 339 E HN 0.225 nan 8.360 nan 0.000 0.452 340 L N 0.375 121.473 121.223 -0.208 0.000 1.978 340 L HA -0.255 4.085 4.340 0.000 0.000 0.218 340 L C 2.011 178.545 176.870 -0.561 0.000 1.075 340 L CA 1.888 56.486 54.840 -0.404 0.000 0.767 340 L CB -1.078 40.597 42.059 -0.639 0.000 0.890 340 L HN 0.245 nan 8.230 nan 0.000 0.434 341 Y N -0.447 119.594 120.300 -0.432 0.000 2.241 341 Y HA -0.308 4.242 4.550 -0.000 0.000 0.286 341 Y C 2.543 178.188 175.900 -0.425 0.000 1.166 341 Y CA 1.745 59.559 58.100 -0.477 0.000 1.203 341 Y CB -0.203 38.089 38.460 -0.280 0.000 0.977 341 Y HN 0.259 nan 8.280 nan 0.000 0.529 342 K N -0.698 119.606 120.400 -0.160 0.000 2.005 342 K HA -0.079 4.241 4.320 0.000 0.000 0.206 342 K C 2.284 178.778 176.600 -0.177 0.000 1.044 342 K CA 1.261 57.462 56.287 -0.143 0.000 0.942 342 K CB -0.263 32.183 32.500 -0.090 0.000 0.727 342 K HN 0.002 nan 8.250 nan 0.000 0.439 343 S N 0.861 116.464 115.700 -0.162 0.000 2.420 343 S HA -0.163 4.307 4.470 0.000 0.000 0.237 343 S C 1.778 176.323 174.600 -0.092 0.000 1.023 343 S CA 1.392 59.545 58.200 -0.079 0.000 0.991 343 S CB -0.124 63.079 63.200 0.004 0.000 0.792 343 S HN 0.419 nan 8.310 nan 0.000 0.488 344 A N -0.093 122.492 122.820 -0.391 0.000 2.308 344 A HA 0.299 4.619 4.320 0.000 0.000 0.217 344 A C 0.613 177.935 177.584 -0.437 0.000 1.216 344 A CA -0.124 51.560 52.037 -0.588 0.000 0.864 344 A CB -0.177 17.831 19.000 -1.652 0.000 0.902 344 A HN 0.373 nan 8.150 nan 0.000 0.499 345 Q N -1.197 118.408 119.800 -0.326 0.000 2.443 345 Q HA -0.205 4.135 4.340 0.000 0.000 0.337 345 Q C 0.161 175.992 176.000 -0.283 0.000 1.401 345 Q CA 0.380 56.036 55.803 -0.246 0.000 0.943 345 Q CB -1.588 27.046 28.738 -0.173 0.000 1.177 345 Q HN 0.889 nan 8.270 nan 0.000 0.394 346 A N -0.513 122.103 122.820 -0.339 0.000 2.312 346 A HA 0.870 5.190 4.320 0.000 0.000 0.310 346 A C -0.504 176.974 177.584 -0.176 0.000 1.139 346 A CA -0.534 51.345 52.037 -0.263 0.000 0.886 346 A CB 1.601 20.364 19.000 -0.393 0.000 1.350 346 A HN 0.168 nan 8.150 nan 0.000 0.479 347 V N 1.280 121.092 119.914 -0.170 0.000 2.459 347 V HA 0.380 4.500 4.120 0.000 0.000 0.295 347 V C -1.062 174.907 176.094 -0.207 0.000 1.029 347 V CA -0.360 61.736 62.300 -0.340 0.000 0.874 347 V CB 1.645 33.032 31.823 -0.726 0.000 0.985 347 V HN 0.874 nan 8.190 nan 0.000 0.438 348 D N 3.739 123.874 120.400 -0.441 0.000 2.460 348 D HA 0.237 4.877 4.640 0.000 0.000 0.232 348 D C 0.440 176.551 176.300 -0.315 0.000 1.079 348 D CA -0.413 53.233 54.000 -0.590 0.000 0.864 348 D CB 0.651 40.716 40.800 -1.225 0.000 1.048 348 D HN 0.676 nan 8.370 nan 0.000 0.523 349 N N 2.072 120.678 118.700 -0.157 0.000 2.378 349 N HA 0.032 4.772 4.740 0.000 0.000 0.243 349 N C 0.017 175.499 175.510 -0.047 0.000 1.137 349 N CA -0.522 52.476 53.050 -0.085 0.000 0.862 349 N CB 0.403 38.877 38.487 -0.023 0.000 1.116 349 N HN 0.055 nan 8.380 nan 0.000 0.499 350 S N 2.471 118.131 115.700 -0.066 0.000 2.563 350 S HA 0.081 4.551 4.470 0.000 0.000 0.269 350 S C -1.838 172.743 174.600 -0.031 0.000 1.364 350 S CA -0.393 57.789 58.200 -0.031 0.000 1.010 350 S CB 0.150 63.329 63.200 -0.035 0.000 0.877 350 S HN 0.355 nan 8.310 nan 0.000 0.549 351 P HA 0.339 nan 4.420 nan 0.000 0.288 351 P C -0.819 176.471 177.300 -0.016 0.000 1.267 351 P CA -0.541 62.554 63.100 -0.010 0.000 0.815 351 P CB 0.536 32.236 31.700 0.001 0.000 0.989 352 E N 1.310 121.501 120.200 -0.015 0.000 2.220 352 E HA 0.075 4.425 4.350 0.000 0.000 0.272 352 E C 0.592 177.185 176.600 -0.011 0.000 1.099 352 E CA 0.245 56.635 56.400 -0.018 0.000 0.907 352 E CB -0.236 29.453 29.700 -0.018 0.000 1.022 352 E HN 0.324 nan 8.360 nan 0.000 0.428 353 T N 3.983 118.531 114.554 -0.011 0.000 2.778 353 T HA -0.115 4.235 4.350 0.000 0.000 0.269 353 T C 1.033 175.729 174.700 -0.006 0.000 1.050 353 T CA 0.695 62.791 62.100 -0.007 0.000 1.137 353 T CB -0.040 68.825 68.868 -0.007 0.000 0.860 353 T HN 0.363 nan 8.240 nan 0.000 0.468 354 I N 2.104 122.669 120.570 -0.009 0.000 2.352 354 I HA 0.299 4.469 4.170 0.000 0.000 0.290 354 I C 1.259 177.373 176.117 -0.005 0.000 1.036 354 I CA -0.854 60.441 61.300 -0.008 0.000 1.336 354 I CB 0.348 38.342 38.000 -0.010 0.000 1.407 354 I HN 0.120 nan 8.210 nan 0.000 0.497 355 G N 4.434 113.233 108.800 -0.003 0.000 3.090 355 G HA2 0.305 4.266 3.960 0.000 0.000 0.259 355 G HA3 0.305 4.266 3.960 0.000 0.000 0.259 355 G C 0.830 175.730 174.900 -0.001 0.000 0.797 355 G CA 0.203 45.302 45.100 -0.001 0.000 2.032 355 G HN 0.949 nan 8.290 nan 0.000 0.614 356 G N 0.011 108.810 108.800 -0.002 0.000 2.597 356 G HA2 0.194 4.154 3.960 0.000 0.000 0.196 356 G HA3 0.194 4.154 3.960 0.000 0.000 0.196 356 G C 1.454 176.355 174.900 0.001 0.000 1.176 356 G CA 0.700 45.800 45.100 -0.001 0.000 0.747 356 G HN 0.550 nan 8.290 nan 0.000 0.821 357 G N 1.213 110.013 108.800 0.000 0.000 2.601 357 G HA2 0.147 4.107 3.960 0.000 0.000 0.214 357 G HA3 0.147 4.107 3.960 0.000 0.000 0.214 357 G C 1.522 176.428 174.900 0.011 0.000 1.132 357 G CA 1.451 46.553 45.100 0.004 0.000 0.761 357 G HN 0.656 nan 8.290 nan 0.000 0.550 358 A N 0.197 123.022 122.820 0.009 0.000 1.975 358 A HA 0.236 4.556 4.320 0.000 0.000 0.215 358 A C 1.881 179.471 177.584 0.009 0.000 1.170 358 A CA 1.314 53.357 52.037 0.011 0.000 0.656 358 A CB -0.508 18.498 19.000 0.010 0.000 0.821 358 A HN 0.463 nan 8.150 nan 0.000 0.449 359 T N -3.064 111.494 114.554 0.007 0.000 2.802 359 T HA 0.404 4.754 4.350 0.000 0.000 0.305 359 T C 1.502 176.205 174.700 0.004 0.000 1.053 359 T CA -0.045 62.058 62.100 0.005 0.000 1.058 359 T CB 1.014 69.884 68.868 0.004 0.000 0.988 359 T HN 0.371 nan 8.240 nan 0.000 0.539 360 G N 1.579 110.379 108.800 0.000 0.000 2.553 360 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 360 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 360 G C -0.853 174.049 174.900 0.003 0.000 1.195 360 G CA 0.846 45.944 45.100 -0.003 0.000 0.779 360 G HN 0.662 nan 8.290 nan 0.000 0.577 361 P HA 0.001 nan 4.420 nan 0.000 0.216 361 P C 2.189 179.497 177.300 0.012 0.000 1.153 361 P CA 1.907 65.011 63.100 0.007 0.000 0.848 361 P CB -0.199 31.503 31.700 0.003 0.000 0.787 362 A N -0.887 121.940 122.820 0.011 0.000 1.972 362 A HA -0.153 4.167 4.320 0.000 0.000 0.219 362 A C 2.160 179.761 177.584 0.029 0.000 1.169 362 A CA 1.443 53.487 52.037 0.013 0.000 0.635 362 A CB -1.538 17.468 19.000 0.008 0.000 0.810 362 A HN 0.136 nan 8.150 nan 0.000 0.446 363 L N -1.652 119.595 121.223 0.041 0.000 2.127 363 L HA -0.052 4.288 4.340 0.000 0.000 0.203 363 L C 2.539 179.480 176.870 0.119 0.000 1.080 363 L CA 1.299 56.188 54.840 0.082 0.000 0.768 363 L CB -0.424 41.666 42.059 0.052 0.000 0.924 363 L HN 0.475 nan 8.230 nan 0.000 0.444 364 E N 0.684 120.923 120.200 0.065 0.000 2.085 364 E HA -0.240 4.110 4.350 0.000 0.000 0.194 364 E C 2.098 178.745 176.600 0.079 0.000 0.994 364 E CA 1.227 57.668 56.400 0.067 0.000 0.801 364 E CB 0.177 29.895 29.700 0.030 0.000 0.743 364 E HN 0.248 nan 8.360 nan 0.000 0.453 365 K N 0.042 120.470 120.400 0.046 0.000 2.211 365 K HA -0.180 4.140 4.320 0.000 0.000 0.204 365 K C 2.155 178.764 176.600 0.015 0.000 1.047 365 K CA 0.820 57.120 56.287 0.021 0.000 0.935 365 K CB -0.113 32.389 32.500 0.003 0.000 0.728 365 K HN 0.190 nan 8.250 nan 0.000 0.452 366 L N -0.555 120.697 121.223 0.049 0.000 2.131 366 L HA -0.097 4.243 4.340 0.000 0.000 0.206 366 L C 1.539 178.353 176.870 -0.094 0.000 1.087 366 L CA 1.519 56.348 54.840 -0.019 0.000 0.767 366 L CB -0.117 41.959 42.059 0.028 0.000 0.917 366 L HN 0.057 nan 8.230 nan 0.000 0.441 367 Y N -0.700 119.567 120.300 -0.054 0.000 2.466 367 Y HA 0.262 4.812 4.550 -0.000 0.000 0.272 367 Y C 2.244 178.106 175.900 -0.064 0.000 1.169 367 Y CA 0.249 58.307 58.100 -0.070 0.000 1.285 367 Y CB -0.595 37.855 38.460 -0.016 0.000 1.078 367 Y HN 0.261 nan 8.280 nan 0.000 0.523 368 A N 0.535 123.391 122.820 0.060 0.000 1.896 368 A HA -0.257 4.063 4.320 0.000 0.000 0.220 368 A C 2.190 179.764 177.584 -0.018 0.000 1.206 368 A CA 2.129 54.179 52.037 0.021 0.000 0.647 368 A CB -0.989 18.008 19.000 -0.004 0.000 0.828 368 A HN 0.494 nan 8.150 nan 0.000 0.455 369 L N -1.622 119.559 121.223 -0.069 0.000 2.056 369 L HA -0.125 4.215 4.340 0.000 0.000 0.207 369 L C 2.607 179.413 176.870 -0.107 0.000 1.078 369 L CA 1.228 56.011 54.840 -0.096 0.000 0.749 369 L CB -0.438 41.544 42.059 -0.130 0.000 0.901 369 L HN 0.504 nan 8.230 nan 0.000 0.433 370 L N -0.299 120.835 121.223 -0.148 0.000 2.093 370 L HA -0.198 4.142 4.340 0.000 0.000 0.208 370 L C 2.088 178.920 176.870 -0.064 0.000 1.085 370 L CA 1.752 56.479 54.840 -0.187 0.000 0.755 370 L CB -0.635 41.192 42.059 -0.387 0.000 0.904 370 L HN 0.181 nan 8.230 nan 0.000 0.435 371 D N -0.515 119.909 120.400 0.040 0.000 2.190 371 D HA -0.222 4.418 4.640 0.000 0.000 0.200 371 D C 2.140 178.483 176.300 0.071 0.000 0.992 371 D CA 1.443 55.532 54.000 0.149 0.000 0.854 371 D CB 0.067 40.954 40.800 0.144 0.000 0.936 371 D HN 0.317 nan 8.370 nan 0.000 0.462 372 L N 1.228 122.458 121.223 0.012 0.000 1.988 372 L HA -0.115 4.225 4.340 0.000 0.000 0.207 372 L C 2.264 179.119 176.870 -0.025 0.000 1.071 372 L CA 1.667 56.496 54.840 -0.018 0.000 0.744 372 L CB -0.389 41.642 42.059 -0.047 0.000 0.893 372 L HN -0.183 nan 8.230 nan 0.000 0.433 373 K N -0.677 119.701 120.400 -0.037 0.000 2.057 373 K HA -0.148 4.172 4.320 0.000 0.000 0.207 373 K C 1.868 178.473 176.600 0.007 0.000 1.049 373 K CA 1.314 57.579 56.287 -0.037 0.000 0.931 373 K CB -0.156 32.312 32.500 -0.054 0.000 0.714 373 K HN 0.415 nan 8.250 nan 0.000 0.440 374 A N 1.145 124.001 122.820 0.061 0.000 2.015 374 A HA -0.138 4.182 4.320 0.000 0.000 0.219 374 A C 1.644 179.246 177.584 0.030 0.000 1.163 374 A CA 1.474 53.581 52.037 0.117 0.000 0.646 374 A CB -0.431 18.769 19.000 0.334 0.000 0.806 374 A HN 0.369 nan 8.150 nan 0.000 0.448 375 N N -0.675 118.032 118.700 0.012 0.000 2.135 375 N HA -0.037 4.703 4.740 0.000 0.000 0.186 375 N C 1.696 177.172 175.510 -0.057 0.000 1.027 375 N CA 1.471 54.502 53.050 -0.032 0.000 0.849 375 N CB -0.382 38.094 38.487 -0.018 0.000 1.002 375 N HN 0.491 nan 8.380 nan 0.000 0.425 376 M N 0.580 120.154 119.600 -0.044 0.000 2.180 376 M HA -0.217 4.263 4.480 0.000 0.000 0.260 376 M C 2.086 178.355 176.300 -0.052 0.000 1.071 376 M CA 1.999 57.271 55.300 -0.046 0.000 1.096 376 M CB -0.394 32.180 32.600 -0.044 0.000 1.276 376 M HN 0.229 nan 8.290 nan 0.000 0.426 377 A N -0.279 122.519 122.820 -0.038 0.000 1.954 377 A HA -0.338 3.982 4.320 0.000 0.000 0.222 377 A C 1.894 179.426 177.584 -0.087 0.000 1.199 377 A CA 2.528 54.545 52.037 -0.033 0.000 0.657 377 A CB -1.206 17.793 19.000 -0.002 0.000 0.823 377 A HN 0.717 nan 8.150 nan 0.000 0.463 378 E N -0.744 119.356 120.200 -0.167 0.000 2.047 378 E HA -0.205 4.145 4.350 0.000 0.000 0.191 378 E C 2.331 178.779 176.600 -0.254 0.000 0.987 378 E CA 0.987 57.165 56.400 -0.369 0.000 0.799 378 E CB -0.142 29.254 29.700 -0.506 0.000 0.752 378 E HN 0.624 nan 8.360 nan 0.000 0.449 379 R N 0.219 120.632 120.500 -0.145 0.000 2.096 379 R HA -0.171 4.169 4.340 0.000 0.000 0.240 379 R C 2.336 178.615 176.300 -0.034 0.000 1.139 379 R CA 1.744 57.799 56.100 -0.075 0.000 0.952 379 R CB -0.157 30.113 30.300 -0.050 0.000 0.854 379 R HN -0.037 nan 8.270 nan 0.000 0.436 380 K N 0.394 120.776 120.400 -0.030 0.000 2.148 380 K HA -0.003 4.317 4.320 0.000 0.000 0.204 380 K C 1.817 178.446 176.600 0.047 0.000 1.050 380 K CA 0.936 57.222 56.287 -0.002 0.000 0.942 380 K CB -0.057 32.441 32.500 -0.003 0.000 0.724 380 K HN 0.180 nan 8.250 nan 0.000 0.446 381 I N -0.145 120.462 120.570 0.062 0.000 2.406 381 I HA -0.209 3.961 4.170 0.000 0.000 0.249 381 I C 2.022 178.307 176.117 0.279 0.000 1.122 381 I CA 0.867 62.289 61.300 0.203 0.000 1.431 381 I CB -0.003 38.086 38.000 0.148 0.000 1.087 381 I HN 0.106 nan 8.210 nan 0.000 0.424 382 R N 0.659 121.266 120.500 0.179 0.000 2.081 382 R HA -0.134 4.206 4.340 0.000 0.000 0.235 382 R C 2.456 178.875 176.300 0.197 0.000 1.131 382 R CA 1.473 57.726 56.100 0.255 0.000 0.960 382 R CB -0.492 29.907 30.300 0.164 0.000 0.856 382 R HN 0.333 nan 8.270 nan 0.000 0.436 383 A N 0.816 123.691 122.820 0.093 0.000 1.892 383 A HA -0.160 4.160 4.320 0.000 0.000 0.218 383 A C 2.407 179.976 177.584 -0.026 0.000 1.188 383 A CA 2.024 54.082 52.037 0.035 0.000 0.631 383 A CB -1.394 17.600 19.000 -0.010 0.000 0.822 383 A HN 0.496 nan 8.150 nan 0.000 0.447 384 G N -0.806 107.901 108.800 -0.155 0.000 2.418 384 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 384 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 384 G C 1.461 176.200 174.900 -0.269 0.000 1.158 384 G CA 1.203 45.945 45.100 -0.597 0.000 0.771 384 G HN 0.389 nan 8.290 nan 0.000 0.545 385 L N 0.149 121.487 121.223 0.192 0.000 2.156 385 L HA 0.184 4.524 4.340 0.000 0.000 0.208 385 L C 2.949 180.150 176.870 0.552 0.000 1.095 385 L CA 1.055 56.180 54.840 0.474 0.000 0.770 385 L CB -0.294 42.139 42.059 0.624 0.000 0.914 385 L HN 0.111 nan 8.230 nan 0.000 0.439 386 R N -1.184 119.573 120.500 0.429 0.000 2.081 386 R HA -0.168 4.172 4.340 0.000 0.000 0.235 386 R C 2.127 178.679 176.300 0.420 0.000 1.131 386 R CA 1.505 57.866 56.100 0.434 0.000 0.960 386 R CB -0.640 29.831 30.300 0.284 0.000 0.856 386 R HN 0.239 nan 8.270 nan 0.000 0.436 387 L N 0.397 121.789 121.223 0.282 0.000 2.131 387 L HA -0.137 4.203 4.340 0.000 0.000 0.210 387 L C 1.983 179.111 176.870 0.430 0.000 1.092 387 L CA 1.433 56.446 54.840 0.288 0.000 0.759 387 L CB -0.403 41.712 42.059 0.093 0.000 0.903 387 L HN 0.058 nan 8.230 nan 0.000 0.435 388 F N -0.757 119.303 119.950 0.183 0.000 2.146 388 F HA -0.203 4.324 4.527 0.000 0.000 0.298 388 F C 1.709 177.592 175.800 0.137 0.000 1.096 388 F CA 1.473 59.541 58.000 0.113 0.000 1.275 388 F CB -0.285 38.761 39.000 0.076 0.000 1.008 388 F HN 0.055 nan 8.300 nan 0.000 0.480 389 F N -0.548 119.667 119.950 0.441 0.000 2.710 389 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 389 F C 2.139 178.105 175.800 0.276 0.000 1.137 389 F CA 0.388 58.559 58.000 0.285 0.000 1.444 389 F CB -0.909 38.276 39.000 0.308 0.000 1.111 389 F HN 0.282 nan 8.300 nan 0.000 0.580 390 W N -0.152 121.332 121.300 0.306 0.000 2.409 390 W HA -0.210 4.450 4.660 -0.000 0.000 0.299 390 W C 1.314 177.899 176.519 0.111 0.000 1.203 390 W CA 1.383 58.846 57.345 0.195 0.000 1.298 390 W CB -0.842 28.730 29.460 0.187 0.000 1.127 390 W HN 0.058 nan 8.180 nan 0.000 0.528 391 F N 0.145 120.171 119.950 0.127 0.000 2.146 391 F HA -0.153 4.374 4.527 0.000 0.000 0.298 391 F C 2.375 178.080 175.800 -0.157 0.000 1.096 391 F CA 1.749 59.706 58.000 -0.071 0.000 1.275 391 F CB -1.532 37.362 39.000 -0.178 0.000 1.008 391 F HN -0.214 nan 8.300 nan 0.000 0.480 392 F N 0.720 120.452 119.950 -0.363 0.000 2.161 392 F HA -0.162 4.365 4.527 0.000 0.000 0.300 392 F C 2.257 177.870 175.800 -0.311 0.000 1.089 392 F CA 1.090 58.646 58.000 -0.739 0.000 1.282 392 F CB -0.826 37.770 39.000 -0.674 0.000 1.010 392 F HN -0.075 nan 8.300 nan 0.000 0.485 393 A N -0.289 122.390 122.820 -0.236 0.000 1.929 393 A HA -0.094 4.226 4.320 0.000 0.000 0.216 393 A C 2.160 179.523 177.584 -0.368 0.000 1.176 393 A CA 1.315 53.181 52.037 -0.285 0.000 0.628 393 A CB -0.571 18.323 19.000 -0.176 0.000 0.816 393 A HN 0.339 nan 8.150 nan 0.000 0.444 394 E N -0.922 119.055 120.200 -0.372 0.000 2.077 394 E HA -0.208 4.142 4.350 0.000 0.000 0.193 394 E C 1.763 178.287 176.600 -0.127 0.000 0.989 394 E CA 1.502 57.737 56.400 -0.275 0.000 0.800 394 E CB -0.538 29.085 29.700 -0.129 0.000 0.746 394 E HN 0.835 nan 8.360 nan 0.000 0.452 395 Y N 1.191 121.405 120.300 -0.144 0.000 2.224 395 Y HA -0.165 4.385 4.550 0.000 0.000 0.289 395 Y C 2.178 177.892 175.900 -0.311 0.000 1.146 395 Y CA 1.332 59.352 58.100 -0.132 0.000 1.182 395 Y CB -0.173 38.236 38.460 -0.086 0.000 0.983 395 Y HN -0.058 nan 8.280 nan 0.000 0.524 396 L N -0.050 120.869 121.223 -0.507 0.000 2.072 396 L HA -0.169 4.171 4.340 0.000 0.000 0.205 396 L C 2.747 179.288 176.870 -0.549 0.000 1.079 396 L CA 1.451 55.915 54.840 -0.627 0.000 0.752 396 L CB -0.591 41.112 42.059 -0.593 0.000 0.906 396 L HN 0.160 nan 8.230 nan 0.000 0.436 397 R N 0.439 120.654 120.500 -0.475 0.000 2.105 397 R HA -0.168 4.172 4.340 0.000 0.000 0.239 397 R C 1.849 177.935 176.300 -0.357 0.000 1.135 397 R CA 1.731 57.581 56.100 -0.417 0.000 0.967 397 R CB -0.022 30.057 30.300 -0.369 0.000 0.861 397 R HN 0.442 nan 8.270 nan 0.000 0.442 398 N N -0.887 117.597 118.700 -0.360 0.000 2.368 398 N HA -0.085 4.655 4.740 0.000 0.000 0.176 398 N C 1.392 176.692 175.510 -0.349 0.000 1.021 398 N CA 1.142 54.003 53.050 -0.315 0.000 0.888 398 N CB -0.263 38.053 38.487 -0.286 0.000 0.995 398 N HN 0.100 nan 8.380 nan 0.000 0.437 399 T N -0.353 113.902 114.554 -0.497 0.000 3.148 399 T HA 0.177 4.527 4.350 0.000 0.000 0.253 399 T C 0.921 175.410 174.700 -0.351 0.000 1.134 399 T CA 0.675 62.480 62.100 -0.492 0.000 1.051 399 T CB -0.581 67.786 68.868 -0.834 0.000 0.959 399 T HN 0.460 nan 8.240 nan 0.000 0.525 400 G N 1.627 110.230 108.800 -0.328 0.000 2.198 400 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 400 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 400 G C 0.582 175.339 174.900 -0.240 0.000 1.042 400 G CA 0.558 45.507 45.100 -0.251 0.000 0.791 400 G HN 0.559 nan 8.290 nan 0.000 0.502 401 K N -0.366 119.835 120.400 -0.332 0.000 2.358 401 K HA 0.486 4.806 4.320 0.000 0.000 0.200 401 K C 1.076 177.486 176.600 -0.317 0.000 1.030 401 K CA 0.482 56.589 56.287 -0.302 0.000 1.097 401 K CB 0.826 33.013 32.500 -0.521 0.000 0.862 401 K HN 1.347 nan 8.250 nan 0.000 0.534 402 G N 1.473 109.969 108.800 -0.506 0.000 2.335 402 G HA2 -0.102 3.858 3.960 0.000 0.000 0.592 402 G HA3 -0.102 3.858 3.960 0.000 0.000 0.592 402 G C -2.236 171.964 174.900 -1.166 0.000 1.442 402 G CA -1.063 43.541 45.100 -0.827 0.000 0.976 402 G HN 0.065 nan 8.290 nan 0.000 0.652 403 D N -0.042 119.745 120.400 -1.022 0.000 2.349 403 D HA 0.719 5.359 4.640 0.000 0.000 0.232 403 D C -0.259 175.622 176.300 -0.699 0.000 1.071 403 D CA -0.194 53.358 54.000 -0.748 0.000 0.832 403 D CB 0.394 40.956 40.800 -0.396 0.000 1.086 403 D HN 0.333 nan 8.370 nan 0.000 0.504 404 F N 1.906 121.760 119.950 -0.160 0.000 2.611 404 F HA 0.423 4.950 4.527 0.000 0.000 0.324 404 F C 0.716 176.459 175.800 -0.096 0.000 1.061 404 F CA -1.285 56.647 58.000 -0.113 0.000 0.954 404 F CB 1.545 40.474 39.000 -0.118 0.000 1.301 404 F HN 0.168 nan 8.300 nan 0.000 0.482 405 N N 2.033 120.844 118.700 0.186 0.000 2.804 405 N HA 0.322 5.062 4.740 0.000 0.000 0.251 405 N C -2.321 173.274 175.510 0.141 0.000 1.250 405 N CA -2.373 50.757 53.050 0.132 0.000 0.820 405 N CB 0.974 39.529 38.487 0.112 0.000 1.156 405 N HN 0.108 nan 8.380 nan 0.000 0.512 406 P HA -0.120 nan 4.420 nan 0.000 0.215 406 P C 0.680 178.075 177.300 0.158 0.000 1.163 406 P CA 1.138 64.323 63.100 0.141 0.000 0.894 406 P CB 0.376 32.215 31.700 0.233 0.000 0.791 407 D N -1.279 119.252 120.400 0.218 0.000 2.393 407 D HA -0.140 4.500 4.640 0.000 0.000 0.220 407 D C 1.197 177.580 176.300 0.138 0.000 0.974 407 D CA 1.139 55.256 54.000 0.196 0.000 0.931 407 D CB -0.087 40.848 40.800 0.225 0.000 0.889 407 D HN 0.311 nan 8.370 nan 0.000 0.512 408 K N -2.048 118.422 120.400 0.117 0.000 2.589 408 K HA 0.125 4.445 4.320 0.000 0.000 0.218 408 K C 1.548 178.188 176.600 0.067 0.000 1.468 408 K CA 0.517 56.856 56.287 0.088 0.000 1.002 408 K CB 1.046 33.597 32.500 0.085 0.000 1.200 408 K HN -0.007 nan 8.250 nan 0.000 0.614 409 E N 0.718 120.955 120.200 0.062 0.000 2.256 409 E HA 0.140 4.490 4.350 0.000 0.000 0.198 409 E C 0.347 176.952 176.600 0.008 0.000 0.908 409 E CA 0.168 56.586 56.400 0.031 0.000 0.915 409 E CB 0.267 29.980 29.700 0.022 0.000 0.890 409 E HN 0.073 nan 8.360 nan 0.000 0.484 410 L N 2.168 123.395 121.223 0.006 0.000 2.334 410 L HA 0.593 4.933 4.340 0.000 0.000 0.277 410 L C 0.173 177.067 176.870 0.039 0.000 1.075 410 L CA 0.113 54.943 54.840 -0.017 0.000 0.804 410 L CB 2.051 44.046 42.059 -0.106 0.000 1.174 410 L HN 0.228 nan 8.230 nan 0.000 0.438 411 T N 2.661 117.248 114.554 0.055 0.000 2.885 411 T HA 0.705 5.055 4.350 0.000 0.000 0.285 411 T C -0.281 174.476 174.700 0.095 0.000 1.019 411 T CA -0.829 61.318 62.100 0.078 0.000 1.010 411 T CB 1.108 70.007 68.868 0.052 0.000 1.022 411 T HN 0.595 nan 8.240 nan 0.000 0.466 412 M N 1.919 121.575 119.600 0.093 0.000 2.508 412 M HA 0.522 5.002 4.480 0.000 0.000 0.327 412 M C -0.752 175.531 176.300 -0.028 0.000 1.160 412 M CA -0.663 54.629 55.300 -0.014 0.000 0.980 412 M CB 2.721 35.394 32.600 0.121 0.000 1.693 412 M HN 0.714 nan 8.290 nan 0.000 0.452 413 T N 2.145 116.576 114.554 -0.204 0.000 3.008 413 T HA 0.500 4.850 4.350 0.000 0.000 0.328 413 T C -0.968 173.640 174.700 -0.154 0.000 1.020 413 T CA -0.469 61.578 62.100 -0.088 0.000 1.043 413 T CB 0.228 69.031 68.868 -0.107 0.000 1.010 413 T HN 0.239 nan 8.240 nan 0.000 0.466 414 F N 1.976 121.864 119.950 -0.103 0.000 2.399 414 F HA 0.502 5.029 4.527 0.000 0.000 0.342 414 F C 1.318 177.052 175.800 -0.109 0.000 1.106 414 F CA -0.245 57.696 58.000 -0.098 0.000 1.196 414 F CB 1.094 40.053 39.000 -0.069 0.000 1.163 414 F HN 0.297 nan 8.300 nan 0.000 0.547 415 T N 3.713 118.287 114.554 0.034 0.000 2.856 415 T HA 0.557 4.907 4.350 0.000 0.000 0.283 415 T C -0.360 174.277 174.700 -0.105 0.000 1.008 415 T CA -0.831 61.242 62.100 -0.046 0.000 0.997 415 T CB 1.217 70.044 68.868 -0.070 0.000 0.992 415 T HN 0.406 nan 8.240 nan 0.000 0.454 416 R N 1.449 121.838 120.500 -0.184 0.000 2.534 416 R HA 0.449 4.789 4.340 0.000 0.000 0.301 416 R C -0.158 175.962 176.300 -0.301 0.000 0.961 416 R CA -0.743 55.131 56.100 -0.378 0.000 0.871 416 R CB 1.432 31.378 30.300 -0.590 0.000 1.170 416 R HN 0.718 nan 8.270 nan 0.000 0.446 417 T N 0.631 115.020 114.554 -0.274 0.000 2.987 417 T HA 0.266 4.616 4.350 0.000 0.000 0.288 417 T C 0.230 174.908 174.700 -0.037 0.000 0.981 417 T CA -0.531 61.519 62.100 -0.083 0.000 1.031 417 T CB 0.218 69.109 68.868 0.037 0.000 0.976 417 T HN 0.364 nan 8.240 nan 0.000 0.612 418 R N 3.131 123.550 120.500 -0.134 0.000 2.480 418 R HA 0.534 4.874 4.340 0.000 0.000 0.306 418 R C -0.209 175.938 176.300 -0.254 0.000 0.958 418 R CA -0.904 55.042 56.100 -0.256 0.000 0.861 418 R CB 1.076 31.222 30.300 -0.257 0.000 1.171 418 R HN 0.658 nan 8.270 nan 0.000 0.445 419 I N 4.198 124.560 120.570 -0.346 0.000 2.618 419 I HA -0.013 4.157 4.170 0.000 0.000 0.284 419 I C 0.356 176.388 176.117 -0.142 0.000 1.146 419 I CA 0.816 62.027 61.300 -0.149 0.000 1.425 419 I CB 0.764 38.765 38.000 0.001 0.000 1.383 419 I HN 0.499 nan 8.210 nan 0.000 0.562 420 Q N 4.494 124.235 119.800 -0.098 0.000 2.528 420 Q HA 0.327 4.667 4.340 0.000 0.000 0.289 420 Q C -0.588 175.374 176.000 -0.063 0.000 1.091 420 Q CA -0.992 54.758 55.803 -0.088 0.000 0.797 420 Q CB 1.970 30.641 28.738 -0.112 0.000 1.466 420 Q HN 0.440 nan 8.270 nan 0.000 0.436 421 N N 1.315 119.984 118.700 -0.052 0.000 2.949 421 N HA 0.052 4.792 4.740 0.000 0.000 0.243 421 N C -0.663 174.818 175.510 -0.048 0.000 1.113 421 N CA 0.142 53.171 53.050 -0.035 0.000 0.980 421 N CB 0.569 39.047 38.487 -0.015 0.000 1.256 421 N HN 0.503 nan 8.380 nan 0.000 0.508 422 D N 0.261 120.611 120.400 -0.084 0.000 2.149 422 D HA -0.137 4.503 4.640 0.000 0.000 0.198 422 D C 1.525 177.813 176.300 -0.019 0.000 0.990 422 D CA 1.091 55.007 54.000 -0.139 0.000 0.839 422 D CB 0.123 40.729 40.800 -0.323 0.000 0.948 422 D HN 0.334 nan 8.370 nan 0.000 0.460 423 S N -0.104 115.616 115.700 0.035 0.000 2.353 423 S HA -0.195 4.275 4.470 0.000 0.000 0.222 423 S C 1.835 176.463 174.600 0.047 0.000 1.035 423 S CA 1.200 59.445 58.200 0.074 0.000 1.025 423 S CB -0.125 63.111 63.200 0.059 0.000 0.902 423 S HN 0.300 nan 8.310 nan 0.000 0.440 424 E N 0.183 120.396 120.200 0.021 0.000 2.058 424 E HA -0.148 4.202 4.350 0.000 0.000 0.194 424 E C 1.976 178.582 176.600 0.010 0.000 0.997 424 E CA 1.321 57.728 56.400 0.013 0.000 0.801 424 E CB -0.170 29.531 29.700 0.003 0.000 0.746 424 E HN 0.527 nan 8.360 nan 0.000 0.450 425 I N 0.202 120.771 120.570 -0.002 0.000 2.202 425 I HA -0.249 3.921 4.170 0.000 0.000 0.242 425 I C 2.415 178.541 176.117 0.015 0.000 1.091 425 I CA 0.561 61.857 61.300 -0.007 0.000 1.368 425 I CB -0.307 37.673 38.000 -0.034 0.000 1.058 425 I HN 0.023 nan 8.210 nan 0.000 0.410 426 V N 0.789 120.727 119.914 0.041 0.000 2.278 426 V HA -0.354 3.766 4.120 0.000 0.000 0.251 426 V C 2.538 178.662 176.094 0.051 0.000 1.062 426 V CA 2.037 64.383 62.300 0.076 0.000 1.038 426 V CB -0.808 31.105 31.823 0.149 0.000 0.646 426 V HN 0.504 nan 8.190 nan 0.000 0.447 427 Q N -0.666 119.159 119.800 0.041 0.000 2.050 427 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 427 Q C 2.548 178.559 176.000 0.020 0.000 0.980 427 Q CA 1.867 57.687 55.803 0.028 0.000 0.840 427 Q CB -0.343 28.410 28.738 0.025 0.000 0.898 427 Q HN 0.581 nan 8.270 nan 0.000 0.424 428 S N 1.067 116.776 115.700 0.016 0.000 2.374 428 S HA -0.142 4.328 4.470 0.000 0.000 0.227 428 S C 1.984 176.590 174.600 0.011 0.000 1.037 428 S CA 1.076 59.282 58.200 0.010 0.000 1.024 428 S CB -0.251 62.952 63.200 0.005 0.000 0.861 428 S HN 0.271 nan 8.310 nan 0.000 0.456 429 L N 0.485 121.717 121.223 0.015 0.000 2.056 429 L HA -0.045 4.295 4.340 0.000 0.000 0.207 429 L C 2.368 179.248 176.870 0.016 0.000 1.078 429 L CA 0.798 55.647 54.840 0.015 0.000 0.749 429 L CB -0.774 41.297 42.059 0.020 0.000 0.901 429 L HN 0.188 nan 8.230 nan 0.000 0.433 430 V N -0.053 119.873 119.914 0.020 0.000 2.332 430 V HA -0.354 3.766 4.120 0.000 0.000 0.248 430 V C 2.562 178.663 176.094 0.012 0.000 1.055 430 V CA 1.995 64.305 62.300 0.017 0.000 1.038 430 V CB -0.395 31.439 31.823 0.019 0.000 0.651 430 V HN 0.518 nan 8.190 nan 0.000 0.450 431 Q N -0.467 119.340 119.800 0.011 0.000 2.084 431 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 431 Q C 2.232 178.236 176.000 0.007 0.000 0.978 431 Q CA 1.825 57.633 55.803 0.008 0.000 0.844 431 Q CB -0.441 28.302 28.738 0.008 0.000 0.898 431 Q HN 0.682 nan 8.270 nan 0.000 0.426 432 G N -0.493 108.311 108.800 0.007 0.000 2.408 432 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 432 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 432 G C 1.355 176.258 174.900 0.005 0.000 1.150 432 G CA 0.935 46.038 45.100 0.005 0.000 0.776 432 G HN 0.282 nan 8.290 nan 0.000 0.542 433 V N 0.835 120.753 119.914 0.007 0.000 2.346 433 V HA -0.127 3.993 4.120 0.000 0.000 0.244 433 V C 3.109 179.206 176.094 0.005 0.000 1.037 433 V CA 2.200 64.504 62.300 0.006 0.000 1.029 433 V CB -0.920 30.907 31.823 0.008 0.000 0.663 433 V HN 0.353 nan 8.190 nan 0.000 0.454 434 T N 0.836 115.393 114.554 0.006 0.000 2.635 434 T HA -0.196 4.154 4.350 0.000 0.000 0.267 434 T C 1.916 176.618 174.700 0.004 0.000 1.040 434 T CA 1.873 63.975 62.100 0.005 0.000 1.156 434 T CB -0.790 68.081 68.868 0.005 0.000 0.863 434 T HN 0.616 nan 8.240 nan 0.000 0.430 435 G N 0.181 108.984 108.800 0.004 0.000 2.432 435 G HA2 0.202 4.162 3.960 0.000 0.000 0.219 435 G HA3 0.202 4.162 3.960 0.000 0.000 0.219 435 G C 1.200 176.101 174.900 0.003 0.000 1.135 435 G CA 0.934 46.036 45.100 0.003 0.000 0.767 435 G HN 0.997 nan 8.290 nan 0.000 0.550 436 G N -0.257 108.545 108.800 0.003 0.000 2.134 436 G HA2 -0.239 3.721 3.960 0.000 0.000 0.209 436 G HA3 -0.239 3.721 3.960 0.000 0.000 0.209 436 G C 0.867 175.769 174.900 0.003 0.000 0.993 436 G CA 0.232 45.334 45.100 0.003 0.000 0.669 436 G HN 0.655 nan 8.290 nan 0.000 0.519 437 I N -0.611 119.961 120.570 0.003 0.000 3.684 437 I HA 0.461 4.631 4.170 0.000 0.000 0.304 437 I C 1.044 177.163 176.117 0.003 0.000 1.278 437 I CA 0.525 61.826 61.300 0.002 0.000 1.272 437 I CB 0.046 38.048 38.000 0.002 0.000 1.029 437 I HN 0.213 nan 8.210 nan 0.000 0.458 438 M N 0.676 120.278 119.600 0.003 0.000 2.413 438 M HA 0.305 4.785 4.480 0.000 0.000 0.287 438 M C -0.574 175.729 176.300 0.004 0.000 1.186 438 M CA -0.489 54.813 55.300 0.003 0.000 0.927 438 M CB 2.968 35.570 32.600 0.004 0.000 1.715 438 M HN 0.102 nan 8.290 nan 0.000 0.478 439 S N 1.606 117.308 115.700 0.004 0.000 2.584 439 S HA 0.342 4.812 4.470 0.000 0.000 0.273 439 S C 0.577 175.180 174.600 0.005 0.000 1.311 439 S CA -0.639 57.563 58.200 0.004 0.000 1.034 439 S CB 1.698 64.900 63.200 0.003 0.000 0.939 439 S HN 0.799 nan 8.310 nan 0.000 0.513 440 K N 1.207 121.611 120.400 0.006 0.000 2.097 440 K HA -0.140 4.180 4.320 0.000 0.000 0.206 440 K C 2.061 178.666 176.600 0.008 0.000 1.049 440 K CA 1.639 57.931 56.287 0.008 0.000 0.933 440 K CB -0.197 32.308 32.500 0.007 0.000 0.717 440 K HN 0.736 nan 8.250 nan 0.000 0.442 441 E N -0.068 120.136 120.200 0.006 0.000 2.026 441 E HA -0.233 4.117 4.350 0.000 0.000 0.206 441 E C 2.006 178.609 176.600 0.005 0.000 1.028 441 E CA 2.245 58.648 56.400 0.005 0.000 0.845 441 E CB -0.234 29.469 29.700 0.004 0.000 0.772 441 E HN 0.272 nan 8.360 nan 0.000 0.462 442 T N 0.913 115.470 114.554 0.004 0.000 2.685 442 T HA -0.253 4.097 4.350 0.000 0.000 0.268 442 T C 1.877 176.579 174.700 0.004 0.000 1.034 442 T CA 1.427 63.528 62.100 0.002 0.000 1.149 442 T CB -0.359 68.510 68.868 0.002 0.000 0.860 442 T HN 0.322 nan 8.240 nan 0.000 0.449 443 A N 0.944 123.768 122.820 0.007 0.000 1.858 443 A HA -0.047 4.273 4.320 0.000 0.000 0.216 443 A C 2.632 180.225 177.584 0.015 0.000 1.190 443 A CA 1.496 53.539 52.037 0.010 0.000 0.617 443 A CB -1.095 17.912 19.000 0.013 0.000 0.827 443 A HN 0.347 nan 8.150 nan 0.000 0.443 444 V N -0.033 119.891 119.914 0.016 0.000 2.287 444 V HA -0.292 3.828 4.120 0.000 0.000 0.248 444 V C 3.038 179.142 176.094 0.016 0.000 1.053 444 V CA 2.102 64.414 62.300 0.020 0.000 1.027 444 V CB -1.207 30.627 31.823 0.017 0.000 0.646 444 V HN 0.626 nan 8.190 nan 0.000 0.447 445 A N -0.842 121.983 122.820 0.008 0.000 2.019 445 A HA -0.151 4.169 4.320 0.000 0.000 0.219 445 A C 2.244 179.825 177.584 -0.005 0.000 1.164 445 A CA 1.244 53.282 52.037 0.001 0.000 0.644 445 A CB -0.324 18.675 19.000 -0.002 0.000 0.805 445 A HN 0.397 nan 8.150 nan 0.000 0.449 446 R N -0.198 120.300 120.500 -0.004 0.000 2.312 446 R HA 0.073 4.413 4.340 0.000 0.000 0.205 446 R C 0.099 176.389 176.300 -0.015 0.000 0.904 446 R CA -0.169 55.924 56.100 -0.013 0.000 1.052 446 R CB -0.540 29.754 30.300 -0.010 0.000 1.014 446 R HN 0.479 nan 8.270 nan 0.000 0.503 447 N N 2.330 121.032 118.700 0.004 0.000 2.452 447 N HA -0.004 4.736 4.740 0.000 0.000 0.266 447 N C -1.894 173.602 175.510 -0.022 0.000 1.209 447 N CA -1.290 51.773 53.050 0.022 0.000 0.929 447 N CB 1.504 40.035 38.487 0.073 0.000 1.063 447 N HN -0.108 nan 8.380 nan 0.000 0.472 448 P HA 0.001 nan 4.420 nan 0.000 0.226 448 P C 0.286 177.400 177.300 -0.310 0.000 1.153 448 P CA 1.031 63.974 63.100 -0.262 0.000 0.777 448 P CB 0.016 31.462 31.700 -0.424 0.000 0.794 449 F N -1.456 118.489 119.950 -0.009 0.000 2.692 449 F HA 0.106 4.633 4.527 0.000 0.000 0.303 449 F C 0.623 176.418 175.800 -0.007 0.000 1.114 449 F CA -0.082 57.914 58.000 -0.007 0.000 1.361 449 F CB 0.151 39.148 39.000 -0.005 0.000 1.063 449 F HN -0.335 nan 8.300 nan 0.000 0.550 450 V N 0.361 120.339 119.914 0.107 0.000 2.409 450 V HA 0.391 4.511 4.120 0.000 0.000 0.291 450 V C 0.605 176.716 176.094 0.028 0.000 1.020 450 V CA -0.111 62.231 62.300 0.069 0.000 0.848 450 V CB 1.133 32.989 31.823 0.055 0.000 0.990 450 V HN 0.266 nan 8.190 nan 0.000 0.430 451 Q N 2.764 122.581 119.800 0.028 0.000 2.107 451 Q HA 0.171 4.511 4.340 0.000 0.000 0.195 451 Q C 0.979 176.981 176.000 0.004 0.000 0.964 451 Q CA 1.343 57.152 55.803 0.010 0.000 0.833 451 Q CB -0.355 28.392 28.738 0.014 0.000 0.910 451 Q HN 0.987 nan 8.270 nan 0.000 0.465 452 D N 0.512 120.917 120.400 0.009 0.000 2.461 452 D HA 0.499 5.139 4.640 0.000 0.000 0.240 452 D C -2.177 174.128 176.300 0.007 0.000 1.094 452 D CA -1.003 53.000 54.000 0.005 0.000 0.868 452 D CB 1.139 41.942 40.800 0.005 0.000 1.062 452 D HN 0.174 nan 8.370 nan 0.000 0.530 453 P HA -0.093 nan 4.420 nan 0.000 0.216 453 P C 2.000 179.303 177.300 0.006 0.000 1.150 453 P CA 2.230 65.334 63.100 0.006 0.000 0.843 453 P CB 0.313 32.015 31.700 0.002 0.000 0.787 454 E N 0.037 120.239 120.200 0.004 0.000 2.051 454 E HA -0.247 4.103 4.350 0.000 0.000 0.192 454 E C 2.157 178.760 176.600 0.005 0.000 0.991 454 E CA 2.095 58.497 56.400 0.003 0.000 0.799 454 E CB -1.876 27.825 29.700 0.002 0.000 0.748 454 E HN 0.430 nan 8.360 nan 0.000 0.449 455 E N 0.059 120.262 120.200 0.006 0.000 2.072 455 E HA -0.033 4.317 4.350 0.000 0.000 0.191 455 E C 2.261 178.865 176.600 0.008 0.000 0.985 455 E CA 2.302 58.705 56.400 0.006 0.000 0.801 455 E CB -1.190 28.515 29.700 0.007 0.000 0.750 455 E HN 0.863 nan 8.360 nan 0.000 0.452 456 E N 0.012 120.218 120.200 0.011 0.000 2.072 456 E HA 0.170 4.520 4.350 0.000 0.000 0.191 456 E C 2.604 179.211 176.600 0.010 0.000 0.985 456 E CA 2.142 58.549 56.400 0.013 0.000 0.801 456 E CB -1.458 28.254 29.700 0.020 0.000 0.750 456 E HN 1.161 nan 8.360 nan 0.000 0.452 457 L N 0.547 121.776 121.223 0.009 0.000 2.079 457 L HA 0.380 4.720 4.340 0.000 0.000 0.210 457 L C 3.036 179.909 176.870 0.005 0.000 1.081 457 L CA 2.847 57.691 54.840 0.007 0.000 0.752 457 L CB -1.631 40.432 42.059 0.006 0.000 0.896 457 L HN 0.702 nan 8.230 nan 0.000 0.433 458 A N -0.456 122.367 122.820 0.005 0.000 1.897 458 A HA 0.052 4.372 4.320 0.000 0.000 0.215 458 A C 2.748 180.334 177.584 0.003 0.000 1.181 458 A CA 2.467 54.506 52.037 0.003 0.000 0.620 458 A CB -0.781 18.221 19.000 0.003 0.000 0.821 458 A HN 0.884 nan 8.150 nan 0.000 0.443 459 R N -0.541 119.961 120.500 0.004 0.000 2.081 459 R HA 0.032 4.372 4.340 0.000 0.000 0.235 459 R C 2.437 178.738 176.300 0.002 0.000 1.131 459 R CA 2.286 58.388 56.100 0.003 0.000 0.960 459 R CB -2.099 28.203 30.300 0.004 0.000 0.856 459 R HN 1.122 nan 8.270 nan 0.000 0.436 460 I N 0.521 121.093 120.570 0.003 0.000 2.361 460 I HA 0.081 4.251 4.170 0.000 0.000 0.251 460 I C 2.595 178.712 176.117 0.001 0.000 1.133 460 I CA 2.614 63.915 61.300 0.002 0.000 1.413 460 I CB -1.657 36.345 38.000 0.004 0.000 1.073 460 I HN 0.715 nan 8.210 nan 0.000 0.424 461 E N 0.663 120.864 120.200 0.002 0.000 2.107 461 E HA -0.040 4.310 4.350 0.000 0.000 0.191 461 E C 2.082 178.683 176.600 0.000 0.000 0.982 461 E CA 1.614 58.015 56.400 0.001 0.000 0.809 461 E CB -1.070 28.631 29.700 0.002 0.000 0.756 461 E HN 1.027 nan 8.360 nan 0.000 0.459 462 E N -0.016 120.184 120.200 0.000 0.000 2.371 462 E HA 0.155 4.505 4.350 0.000 0.000 0.194 462 E C 2.127 178.726 176.600 -0.001 0.000 1.012 462 E CA 1.403 57.803 56.400 -0.000 0.000 0.860 462 E CB -0.949 28.750 29.700 -0.000 0.000 0.811 462 E HN 0.811 nan 8.360 nan 0.000 0.502 463 E N -0.485 119.714 120.200 -0.001 0.000 2.031 463 E HA -0.041 4.309 4.350 0.000 0.000 0.193 463 E C 2.555 179.153 176.600 -0.002 0.000 0.994 463 E CA 2.947 59.346 56.400 -0.003 0.000 0.800 463 E CB -1.252 28.446 29.700 -0.003 0.000 0.752 463 E HN 0.966 nan 8.360 nan 0.000 0.447 464 M N 0.944 120.543 119.600 -0.002 0.000 2.117 464 M HA -0.028 4.452 4.480 0.000 0.000 0.262 464 M C 2.380 178.680 176.300 -0.001 0.000 1.065 464 M CA 2.923 58.222 55.300 -0.001 0.000 1.114 464 M CB -2.248 30.351 32.600 -0.001 0.000 1.361 464 M HN 0.897 nan 8.290 nan 0.000 0.408 465 N N 0.266 118.966 118.700 -0.001 0.000 2.609 465 N HA 0.219 4.959 4.740 0.000 0.000 0.190 465 N C 1.730 177.240 175.510 -0.001 0.000 1.157 465 N CA 2.511 55.561 53.050 -0.001 0.000 0.918 465 N CB -0.820 37.667 38.487 -0.000 0.000 0.978 465 N HN 1.032 nan 8.380 nan 0.000 0.448 466 Q N -1.598 118.201 119.800 -0.002 0.000 2.525 466 Q HA 0.453 4.793 4.340 0.000 0.000 0.203 466 Q C 1.683 177.681 176.000 -0.002 0.000 0.947 466 Q CA 0.839 56.641 55.803 -0.002 0.000 0.881 466 Q CB -0.861 27.875 28.738 -0.002 0.000 1.049 466 Q HN 1.115 nan 8.270 nan 0.000 0.600 467 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 467 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 467 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 467 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 467 Y HN 0.000 nan 8.280 nan 0.000 0.758