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 1og2_1_A DATA FIRST_RESID 30 DATA SEQUENCE PPGPTPLPVI GNILQIGIKD ISKSLTNLSK VYGPVFTLYF GLKPIVVLHG DATA SEQUENCE YEAVKEALID LGEEFSGRGI FPLAERANRG FGIVFSNGKK WKEIRRFSLM DATA SEQUENCE TLRNFGMGKR SIEDRVQEEA RCLVEELRKT KASPCDPTFI LGCAPCNVIC DATA SEQUENCE SIIFHKRFDY KDQQFLNLME KLNENIEILS SPWIQVYNNF PALLDYFPGT DATA SEQUENCE HNKLLKNVAF MKSYILEKVK EHQESMDMNN PQDFIDCFLM KMEKEKHNQP DATA SEQUENCE SEFTIESLEN TAVDLFGAGT ETTSTTLRYA LLLLLKHPEV TAKVQEEIER DATA SEQUENCE VIGRNRSPCM QDRSHMPYTD AVVHEVQRYI DLLPTSLPHA VTCDIKFRNY DATA SEQUENCE LIPKGTTILI SLTSVLHDNK EFPNPEMFDP HHFLDEGGNF KKSKYFMPFS DATA SEQUENCE AGKRICVGEA LAGMELFLFL TSILQNFNLK SLVDPKNLDT TPVVNGFASV DATA SEQUENCE PPFYQLCFIP VH 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 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P C 0.000 177.197 177.300 -0.172 0.000 1.155 30 P CA 0.000 62.930 63.100 -0.283 0.000 0.800 30 P CB 0.000 31.569 31.700 -0.219 0.000 0.726 31 P HA 0.570 nan 4.420 nan 0.000 0.286 31 P C 0.020 177.280 177.300 -0.067 0.000 1.293 31 P CA 0.335 63.446 63.100 0.018 0.000 0.770 31 P CB 0.800 32.597 31.700 0.161 0.000 1.206 32 G N -1.649 106.993 108.800 -0.263 0.000 2.350 32 G HA2 0.272 4.232 3.960 -0.001 0.000 0.305 32 G HA3 0.272 4.232 3.960 -0.001 0.000 0.305 32 G C -3.350 171.095 174.900 -0.758 0.000 1.479 32 G CA -0.891 43.761 45.100 -0.747 0.000 0.949 32 G HN 0.460 nan 8.290 nan 0.000 0.651 33 P HA 0.275 nan 4.420 nan 0.000 0.268 33 P C 0.622 177.889 177.300 -0.054 0.000 1.205 33 P CA 0.189 63.139 63.100 -0.250 0.000 0.771 33 P CB 0.295 31.935 31.700 -0.100 0.000 0.858 34 T N 2.550 117.108 114.554 0.007 0.000 2.867 34 T HA 0.241 4.591 4.350 -0.001 0.000 0.297 34 T C -1.827 172.858 174.700 -0.025 0.000 0.989 34 T CA -1.145 60.953 62.100 -0.003 0.000 1.159 34 T CB -0.675 68.196 68.868 0.005 0.000 0.928 34 T HN 0.357 nan 8.240 nan 0.000 0.538 35 P HA 0.389 nan 4.420 nan 0.000 0.286 35 P C -0.206 177.034 177.300 -0.100 0.000 1.261 35 P CA -0.817 62.221 63.100 -0.104 0.000 0.821 35 P CB 1.066 32.597 31.700 -0.283 0.000 1.013 36 L N 3.864 125.059 121.223 -0.047 0.000 2.453 36 L HA 0.154 4.494 4.340 -0.001 0.000 0.261 36 L C -0.877 175.969 176.870 -0.041 0.000 1.179 36 L CA -1.772 53.048 54.840 -0.035 0.000 0.813 36 L CB 0.261 42.315 42.059 -0.009 0.000 1.110 36 L HN 0.274 nan 8.230 nan 0.000 0.466 37 P HA -0.249 nan 4.420 nan 0.000 0.218 37 P C 1.194 178.478 177.300 -0.027 0.000 1.165 37 P CA 1.282 64.359 63.100 -0.039 0.000 0.922 37 P CB 0.261 31.942 31.700 -0.032 0.000 0.794 38 V N -1.394 118.509 119.914 -0.018 0.000 3.484 38 V HA 0.109 4.229 4.120 -0.001 0.000 0.252 38 V C 1.668 177.800 176.094 0.063 0.000 1.282 38 V CA 0.134 62.431 62.300 -0.006 0.000 1.104 38 V CB -0.467 31.315 31.823 -0.069 0.000 0.868 38 V HN -0.004 nan 8.190 nan 0.000 0.457 39 I N -0.594 120.022 120.570 0.076 0.000 3.680 39 I HA 0.558 4.727 4.170 -0.001 0.000 0.306 39 I C 1.363 177.604 176.117 0.206 0.000 1.260 39 I CA 0.558 62.001 61.300 0.238 0.000 1.201 39 I CB -1.163 36.931 38.000 0.156 0.000 1.009 39 I HN 0.279 nan 8.210 nan 0.000 0.467 40 G N 2.804 111.686 108.800 0.136 0.000 2.596 40 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.295 40 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.295 40 G C 0.473 175.412 174.900 0.065 0.000 1.240 40 G CA 0.639 45.808 45.100 0.117 0.000 0.985 40 G HN 0.480 nan 8.290 nan 0.000 0.555 41 N N 0.535 119.261 118.700 0.043 0.000 2.251 41 N HA 0.209 4.949 4.740 -0.001 0.000 0.217 41 N C 1.949 177.422 175.510 -0.062 0.000 1.124 41 N CA 0.250 53.305 53.050 0.009 0.000 0.843 41 N CB 0.254 38.772 38.487 0.051 0.000 1.024 41 N HN 0.496 nan 8.380 nan 0.000 0.501 42 I N 0.333 120.854 120.570 -0.081 0.000 2.423 42 I HA -0.244 3.925 4.170 -0.001 0.000 0.254 42 I C 1.367 177.451 176.117 -0.056 0.000 1.151 42 I CA 0.743 61.974 61.300 -0.116 0.000 1.421 42 I CB 0.348 38.292 38.000 -0.092 0.000 1.079 42 I HN 0.023 nan 8.210 nan 0.000 0.431 43 L N 0.164 121.377 121.223 -0.016 0.000 2.056 43 L HA -0.200 4.140 4.340 -0.001 0.000 0.207 43 L C 2.507 179.372 176.870 -0.008 0.000 1.078 43 L CA 1.655 56.492 54.840 -0.005 0.000 0.749 43 L CB -1.223 40.841 42.059 0.007 0.000 0.901 43 L HN 0.302 nan 8.230 nan 0.000 0.433 44 Q N -0.756 119.040 119.800 -0.007 0.000 2.224 44 Q HA -0.067 4.273 4.340 -0.001 0.000 0.203 44 Q C 2.135 178.135 176.000 -0.000 0.000 0.970 44 Q CA 1.672 57.477 55.803 0.004 0.000 0.865 44 Q CB 0.217 28.965 28.738 0.017 0.000 0.922 44 Q HN 0.702 nan 8.270 nan 0.000 0.445 45 I N -4.300 116.255 120.570 -0.025 0.000 3.718 45 I HA 0.347 4.516 4.170 -0.001 0.000 0.297 45 I C 0.995 177.092 176.117 -0.032 0.000 1.220 45 I CA 0.717 62.007 61.300 -0.017 0.000 1.381 45 I CB 0.376 38.353 38.000 -0.039 0.000 1.238 45 I HN 0.122 nan 8.210 nan 0.000 0.448 46 G N 2.167 110.927 108.800 -0.066 0.000 2.642 46 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.231 46 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.231 46 G C -0.028 174.818 174.900 -0.090 0.000 1.338 46 G CA 0.219 45.281 45.100 -0.063 0.000 0.883 46 G HN 0.499 nan 8.290 nan 0.000 0.570 47 I N -0.034 120.492 120.570 -0.074 0.000 4.327 47 I HA 0.228 4.398 4.170 -0.001 0.000 0.331 47 I C 1.654 177.731 176.117 -0.067 0.000 1.348 47 I CA 0.256 61.501 61.300 -0.091 0.000 1.152 47 I CB -0.033 37.918 38.000 -0.082 0.000 1.151 47 I HN 0.566 nan 8.210 nan 0.000 0.410 48 K N 0.228 120.606 120.400 -0.038 0.000 3.237 48 K HA 0.058 4.378 4.320 -0.001 0.000 0.182 48 K C 0.275 176.871 176.600 -0.006 0.000 1.145 48 K CA -0.105 56.170 56.287 -0.019 0.000 1.470 48 K CB -0.458 32.039 32.500 -0.006 0.000 2.031 48 K HN -0.156 nan 8.250 nan 0.000 0.521 49 D N 1.176 121.586 120.400 0.017 0.000 2.435 49 D HA 0.018 4.657 4.640 -0.001 0.000 0.230 49 D C 0.560 176.898 176.300 0.064 0.000 1.215 49 D CA -0.242 53.782 54.000 0.041 0.000 0.947 49 D CB 0.173 41.001 40.800 0.046 0.000 1.048 49 D HN 0.433 nan 8.370 nan 0.000 0.512 50 I N 1.238 121.858 120.570 0.083 0.000 2.676 50 I HA -0.073 4.097 4.170 -0.001 0.000 0.259 50 I C 1.825 178.059 176.117 0.194 0.000 1.194 50 I CA 0.878 62.261 61.300 0.138 0.000 1.473 50 I CB -0.111 37.993 38.000 0.174 0.000 1.096 50 I HN 0.167 nan 8.210 nan 0.000 0.443 51 S N 0.766 116.577 115.700 0.185 0.000 2.383 51 S HA -0.187 4.283 4.470 -0.001 0.000 0.227 51 S C 2.064 176.757 174.600 0.155 0.000 1.026 51 S CA 1.486 59.787 58.200 0.169 0.000 0.981 51 S CB -0.319 62.947 63.200 0.111 0.000 0.818 51 S HN 0.494 nan 8.310 nan 0.000 0.472 52 K N 1.284 121.755 120.400 0.119 0.000 2.057 52 K HA 0.090 4.409 4.320 -0.001 0.000 0.207 52 K C 2.256 178.920 176.600 0.106 0.000 1.049 52 K CA 1.610 57.961 56.287 0.107 0.000 0.931 52 K CB -0.575 31.972 32.500 0.079 0.000 0.714 52 K HN 0.281 nan 8.250 nan 0.000 0.440 53 S N 0.565 116.327 115.700 0.104 0.000 2.382 53 S HA -0.074 4.396 4.470 -0.001 0.000 0.228 53 S C 1.720 176.391 174.600 0.118 0.000 1.027 53 S CA 1.082 59.336 58.200 0.090 0.000 0.991 53 S CB -0.247 63.003 63.200 0.083 0.000 0.823 53 S HN 0.224 nan 8.310 nan 0.000 0.469 54 L N 0.892 122.237 121.223 0.203 0.000 2.141 54 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 54 L C 2.567 179.554 176.870 0.196 0.000 1.094 54 L CA 1.053 56.091 54.840 0.330 0.000 0.763 54 L CB -0.997 41.291 42.059 0.381 0.000 0.908 54 L HN 0.313 nan 8.230 nan 0.000 0.437 55 T N -0.728 113.911 114.554 0.142 0.000 2.770 55 T HA -0.093 4.257 4.350 -0.001 0.000 0.263 55 T C 1.712 176.357 174.700 -0.092 0.000 1.039 55 T CA 1.133 63.245 62.100 0.020 0.000 1.142 55 T CB -0.172 68.851 68.868 0.259 0.000 0.868 55 T HN 0.262 nan 8.240 nan 0.000 0.435 56 N N 1.482 120.172 118.700 -0.017 0.000 2.069 56 N HA -0.017 4.723 4.740 -0.001 0.000 0.191 56 N C 1.839 177.276 175.510 -0.121 0.000 1.031 56 N CA 0.964 53.987 53.050 -0.046 0.000 0.852 56 N CB -0.665 37.816 38.487 -0.011 0.000 1.018 56 N HN 0.317 nan 8.380 nan 0.000 0.423 57 L N 0.823 121.949 121.223 -0.162 0.000 2.083 57 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 57 L C 2.398 178.984 176.870 -0.473 0.000 1.083 57 L CA 1.245 55.885 54.840 -0.332 0.000 0.752 57 L CB -0.538 41.173 42.059 -0.579 0.000 0.899 57 L HN 0.262 nan 8.230 nan 0.000 0.433 58 S N -0.622 114.854 115.700 -0.373 0.000 2.399 58 S HA -0.207 4.262 4.470 -0.001 0.000 0.231 58 S C 1.981 176.507 174.600 -0.123 0.000 1.022 58 S CA 0.928 59.024 58.200 -0.174 0.000 0.983 58 S CB -0.226 62.733 63.200 -0.401 0.000 0.803 58 S HN 0.187 nan 8.310 nan 0.000 0.480 59 K N 0.975 121.288 120.400 -0.146 0.000 2.209 59 K HA 0.065 4.384 4.320 -0.001 0.000 0.204 59 K C 2.062 178.574 176.600 -0.146 0.000 1.048 59 K CA 1.173 57.401 56.287 -0.097 0.000 0.940 59 K CB -0.418 32.036 32.500 -0.076 0.000 0.729 59 K HN 0.550 nan 8.250 nan 0.000 0.451 60 V N -2.386 117.369 119.914 -0.264 0.000 3.212 60 V HA 0.077 4.197 4.120 -0.001 0.000 0.244 60 V C 0.953 176.719 176.094 -0.547 0.000 1.151 60 V CA 0.428 62.460 62.300 -0.446 0.000 1.119 60 V CB -0.182 31.251 31.823 -0.649 0.000 0.838 60 V HN 0.175 nan 8.190 nan 0.000 0.470 61 Y N 2.088 122.298 120.300 -0.151 0.000 2.449 61 Y HA 0.704 5.254 4.550 -0.001 0.000 0.254 61 Y C 1.464 177.398 175.900 0.056 0.000 1.140 61 Y CA 0.286 58.345 58.100 -0.069 0.000 1.272 61 Y CB 0.396 38.768 38.460 -0.147 0.000 1.114 61 Y HN 0.600 nan 8.280 nan 0.000 0.525 62 G N 0.988 109.883 108.800 0.159 0.000 2.610 62 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.304 62 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.304 62 G C -2.090 172.989 174.900 0.297 0.000 1.309 62 G CA -0.397 44.823 45.100 0.199 0.000 0.906 62 G HN -0.017 nan 8.290 nan 0.000 0.521 63 P HA 0.185 nan 4.420 nan 0.000 0.233 63 P C 0.420 177.877 177.300 0.261 0.000 1.167 63 P CA 1.094 64.370 63.100 0.292 0.000 0.770 63 P CB 0.279 32.121 31.700 0.237 0.000 0.837 64 V N 1.839 121.903 119.914 0.250 0.000 2.380 64 V HA 0.298 4.417 4.120 -0.001 0.000 0.272 64 V C -0.287 175.833 176.094 0.042 0.000 1.011 64 V CA -0.733 61.632 62.300 0.108 0.000 0.826 64 V CB 0.159 32.092 31.823 0.183 0.000 1.040 64 V HN -0.039 nan 8.190 nan 0.000 0.441 65 F N 0.766 120.692 119.950 -0.041 0.000 2.575 65 F HA 0.901 5.427 4.527 -0.001 0.000 0.330 65 F C 0.166 175.890 175.800 -0.127 0.000 1.056 65 F CA -0.906 57.033 58.000 -0.100 0.000 0.964 65 F CB 1.248 40.219 39.000 -0.049 0.000 1.258 65 F HN 0.111 nan 8.300 nan 0.000 0.484 66 T N 2.792 117.377 114.554 0.052 0.000 2.875 66 T HA 0.654 5.003 4.350 -0.001 0.000 0.284 66 T C -1.287 173.424 174.700 0.019 0.000 0.995 66 T CA -0.316 61.745 62.100 -0.065 0.000 1.060 66 T CB 1.294 70.097 68.868 -0.109 0.000 0.967 66 T HN 0.605 nan 8.240 nan 0.000 0.476 67 L N 2.840 124.023 121.223 -0.065 0.000 2.482 67 L HA 0.502 4.842 4.340 -0.001 0.000 0.263 67 L C -1.824 175.036 176.870 -0.016 0.000 0.957 67 L CA -0.648 54.241 54.840 0.083 0.000 0.836 67 L CB 1.766 43.993 42.059 0.281 0.000 1.324 67 L HN 0.632 nan 8.230 nan 0.000 0.406 68 Y N 3.788 124.188 120.300 0.167 0.000 2.331 68 Y HA 0.440 4.990 4.550 -0.001 0.000 0.338 68 Y C -0.598 175.396 175.900 0.156 0.000 0.976 68 Y CA 0.037 58.245 58.100 0.180 0.000 1.137 68 Y CB 1.216 39.731 38.460 0.092 0.000 1.172 68 Y HN 0.361 nan 8.280 nan 0.000 0.478 69 F N 3.185 123.255 119.950 0.199 0.000 2.309 69 F HA 0.390 4.917 4.527 -0.001 0.000 0.366 69 F C 1.184 177.085 175.800 0.168 0.000 1.104 69 F CA 0.121 58.210 58.000 0.148 0.000 1.179 69 F CB 0.338 39.438 39.000 0.167 0.000 1.437 69 F HN 0.874 nan 8.300 nan 0.000 0.528 70 G N 2.790 111.719 108.800 0.216 0.000 2.686 70 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.329 70 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.329 70 G C 0.895 175.969 174.900 0.290 0.000 1.187 70 G CA 0.664 45.936 45.100 0.286 0.000 0.965 70 G HN 0.490 nan 8.290 nan 0.000 0.549 71 L N 1.044 122.436 121.223 0.283 0.000 2.616 71 L HA 0.308 4.647 4.340 -0.001 0.000 0.229 71 L C 1.323 178.397 176.870 0.340 0.000 1.110 71 L CA 0.192 55.196 54.840 0.274 0.000 0.884 71 L CB 0.136 42.303 42.059 0.179 0.000 1.115 71 L HN 0.341 nan 8.230 nan 0.000 0.481 72 K N 3.112 123.703 120.400 0.318 0.000 2.297 72 K HA 0.210 4.529 4.320 -0.001 0.000 0.286 72 K C -2.369 174.302 176.600 0.117 0.000 1.053 72 K CA -1.686 54.730 56.287 0.215 0.000 0.940 72 K CB 1.082 33.712 32.500 0.217 0.000 1.019 72 K HN -0.191 nan 8.250 nan 0.000 0.475 73 P HA 0.215 nan 4.420 nan 0.000 0.293 73 P C -0.933 176.236 177.300 -0.219 0.000 1.300 73 P CA -0.439 62.444 63.100 -0.362 0.000 0.792 73 P CB 0.832 32.371 31.700 -0.267 0.000 0.925 74 I N 4.329 124.773 120.570 -0.210 0.000 2.389 74 I HA 0.210 4.380 4.170 -0.001 0.000 0.288 74 I C 0.134 176.150 176.117 -0.168 0.000 0.999 74 I CA -1.112 60.106 61.300 -0.137 0.000 1.129 74 I CB 1.960 39.955 38.000 -0.008 0.000 1.288 74 I HN 0.047 nan 8.210 nan 0.000 0.444 75 V N 7.220 127.023 119.914 -0.184 0.000 2.389 75 V HA 0.204 4.324 4.120 -0.001 0.000 0.264 75 V C 0.407 176.339 176.094 -0.270 0.000 1.049 75 V CA -0.560 61.614 62.300 -0.210 0.000 0.932 75 V CB 1.375 33.100 31.823 -0.163 0.000 1.011 75 V HN 0.406 nan 8.190 nan 0.000 0.475 76 V N 7.239 126.883 119.914 -0.449 0.000 2.498 76 V HA 0.319 4.439 4.120 -0.001 0.000 0.279 76 V C 0.155 175.959 176.094 -0.483 0.000 1.048 76 V CA -0.336 61.627 62.300 -0.561 0.000 0.967 76 V CB 1.277 32.492 31.823 -1.014 0.000 0.988 76 V HN 0.596 nan 8.190 nan 0.000 0.473 77 L N 4.900 125.955 121.223 -0.280 0.000 2.287 77 L HA 0.471 4.810 4.340 -0.001 0.000 0.287 77 L C 0.886 177.733 176.870 -0.038 0.000 1.022 77 L CA -0.464 54.285 54.840 -0.151 0.000 0.814 77 L CB 1.123 43.053 42.059 -0.215 0.000 1.217 77 L HN 0.763 nan 8.230 nan 0.000 0.420 78 H N 2.770 121.823 119.070 -0.028 0.000 2.296 78 H HA 0.161 4.716 4.556 -0.001 0.000 0.328 78 H C 0.909 176.273 175.328 0.060 0.000 1.162 78 H CA 0.698 56.776 56.048 0.048 0.000 1.717 78 H CB 0.868 30.731 29.762 0.167 0.000 1.514 78 H HN 0.698 nan 8.280 nan 0.000 0.621 79 G N -1.014 107.865 108.800 0.133 0.000 2.653 79 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.265 79 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.265 79 G C 0.491 175.418 174.900 0.045 0.000 1.237 79 G CA 0.105 45.249 45.100 0.074 0.000 0.946 79 G HN 0.609 nan 8.290 nan 0.000 0.522 80 Y N -0.333 119.948 120.300 -0.033 0.000 2.114 80 Y HA -0.208 4.341 4.550 -0.001 0.000 0.282 80 Y C 2.725 178.557 175.900 -0.113 0.000 1.165 80 Y CA 2.678 60.690 58.100 -0.146 0.000 1.148 80 Y CB 0.173 38.414 38.460 -0.364 0.000 0.972 80 Y HN 0.473 nan 8.280 nan 0.000 0.504 81 E N 0.369 120.614 120.200 0.076 0.000 2.077 81 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 81 E C 2.409 178.956 176.600 -0.088 0.000 0.989 81 E CA 1.219 57.621 56.400 0.003 0.000 0.800 81 E CB -0.689 29.081 29.700 0.117 0.000 0.746 81 E HN 0.613 nan 8.360 nan 0.000 0.452 82 A N 0.860 123.674 122.820 -0.010 0.000 1.897 82 A HA -0.095 4.224 4.320 -0.001 0.000 0.215 82 A C 2.621 180.168 177.584 -0.061 0.000 1.181 82 A CA 1.227 53.313 52.037 0.082 0.000 0.620 82 A CB -0.605 18.494 19.000 0.165 0.000 0.821 82 A HN 0.125 nan 8.150 nan 0.000 0.443 83 V N 0.944 120.735 119.914 -0.205 0.000 2.287 83 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 83 V C 2.620 178.473 176.094 -0.400 0.000 1.053 83 V CA 2.584 64.685 62.300 -0.332 0.000 1.027 83 V CB -0.750 30.886 31.823 -0.311 0.000 0.646 83 V HN 0.809 nan 8.190 nan 0.000 0.447 84 K N 1.134 121.230 120.400 -0.506 0.000 2.057 84 K HA -0.218 4.102 4.320 -0.001 0.000 0.206 84 K C 2.053 178.486 176.600 -0.278 0.000 1.050 84 K CA 2.194 58.182 56.287 -0.498 0.000 0.935 84 K CB -0.456 31.543 32.500 -0.836 0.000 0.715 84 K HN 0.499 nan 8.250 nan 0.000 0.439 85 E N -0.554 119.535 120.200 -0.185 0.000 2.153 85 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 85 E C 1.582 178.168 176.600 -0.023 0.000 0.988 85 E CA 1.094 57.470 56.400 -0.040 0.000 0.811 85 E CB -0.104 29.616 29.700 0.034 0.000 0.746 85 E HN 0.495 nan 8.360 nan 0.000 0.466 86 A N 0.250 122.900 122.820 -0.283 0.000 1.859 86 A HA -0.015 4.304 4.320 -0.001 0.000 0.212 86 A C 1.938 179.095 177.584 -0.712 0.000 1.238 86 A CA 0.412 51.877 52.037 -0.953 0.000 0.613 86 A CB -0.512 17.341 19.000 -1.912 0.000 0.904 86 A HN 0.248 nan 8.150 nan 0.000 0.457 87 L N -0.391 120.504 121.223 -0.547 0.000 2.141 87 L HA -0.012 4.328 4.340 -0.001 0.000 0.209 87 L C 2.119 178.907 176.870 -0.138 0.000 1.094 87 L CA 1.477 56.133 54.840 -0.307 0.000 0.763 87 L CB -0.376 41.495 42.059 -0.313 0.000 0.908 87 L HN 0.418 nan 8.230 nan 0.000 0.437 88 I N -1.723 118.762 120.570 -0.142 0.000 2.685 88 I HA -0.081 4.088 4.170 -0.001 0.000 0.251 88 I C 1.746 177.849 176.117 -0.023 0.000 1.102 88 I CA 0.451 61.713 61.300 -0.063 0.000 1.442 88 I CB -0.088 37.868 38.000 -0.074 0.000 1.194 88 I HN 0.077 nan 8.210 nan 0.000 0.448 89 D N 0.665 121.047 120.400 -0.030 0.000 2.194 89 D HA 0.020 4.660 4.640 -0.001 0.000 0.204 89 D C 1.112 177.451 176.300 0.066 0.000 0.964 89 D CA 1.052 55.063 54.000 0.018 0.000 0.846 89 D CB 0.251 41.060 40.800 0.015 0.000 0.962 89 D HN 0.105 nan 8.370 nan 0.000 0.490 90 L N 1.216 122.495 121.223 0.093 0.000 3.084 90 L HA 0.299 4.639 4.340 -0.001 0.000 0.238 90 L C 1.836 178.835 176.870 0.216 0.000 1.327 90 L CA -0.029 54.930 54.840 0.198 0.000 1.094 90 L CB -0.018 42.266 42.059 0.374 0.000 1.477 90 L HN -0.102 nan 8.230 nan 0.000 0.514 91 G N -0.062 108.810 108.800 0.121 0.000 2.476 91 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 91 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 91 G C 1.405 176.402 174.900 0.163 0.000 1.164 91 G CA 0.405 45.577 45.100 0.120 0.000 0.768 91 G HN 0.331 nan 8.290 nan 0.000 0.560 92 E N 0.553 120.837 120.200 0.141 0.000 2.047 92 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 92 E C 2.591 179.249 176.600 0.097 0.000 0.987 92 E CA 0.989 57.465 56.400 0.126 0.000 0.799 92 E CB -0.216 29.543 29.700 0.099 0.000 0.752 92 E HN 0.408 nan 8.360 nan 0.000 0.449 93 E N -0.654 119.608 120.200 0.102 0.000 2.204 93 E HA -0.114 4.235 4.350 -0.001 0.000 0.195 93 E C 1.046 177.553 176.600 -0.154 0.000 0.990 93 E CA 0.724 57.118 56.400 -0.011 0.000 0.821 93 E CB -0.183 29.529 29.700 0.020 0.000 0.750 93 E HN 0.207 nan 8.360 nan 0.000 0.477 94 F N -0.758 119.165 119.950 -0.044 0.000 2.668 94 F HA 0.149 4.675 4.527 -0.001 0.000 0.301 94 F C 1.791 177.599 175.800 0.013 0.000 1.106 94 F CA -0.084 57.881 58.000 -0.058 0.000 1.289 94 F CB 0.440 39.367 39.000 -0.122 0.000 1.006 94 F HN -0.044 nan 8.300 nan 0.000 0.535 95 S N -0.527 115.216 115.700 0.071 0.000 2.481 95 S HA 0.072 4.542 4.470 -0.001 0.000 0.231 95 S C 1.404 175.758 174.600 -0.409 0.000 0.996 95 S CA 0.344 58.501 58.200 -0.071 0.000 0.942 95 S CB -0.601 62.615 63.200 0.027 0.000 0.768 95 S HN 0.194 nan 8.310 nan 0.000 0.520 96 G N 1.370 109.978 108.800 -0.320 0.000 2.491 96 G HA2 0.416 4.375 3.960 -0.001 0.000 0.242 96 G HA3 0.416 4.375 3.960 -0.001 0.000 0.242 96 G C -0.401 174.189 174.900 -0.516 0.000 1.266 96 G CA -0.672 44.172 45.100 -0.427 0.000 0.844 96 G HN 0.556 nan 8.290 nan 0.000 0.571 97 R N 0.509 120.674 120.500 -0.557 0.000 2.428 97 R HA 0.616 4.955 4.340 -0.001 0.000 0.294 97 R C 0.263 176.353 176.300 -0.350 0.000 1.000 97 R CA 0.004 55.806 56.100 -0.497 0.000 0.960 97 R CB 1.245 31.251 30.300 -0.490 0.000 1.076 97 R HN 0.659 nan 8.270 nan 0.000 0.475 98 G N 3.894 112.510 108.800 -0.307 0.000 2.495 98 G HA2 0.594 4.554 3.960 -0.001 0.000 0.318 98 G HA3 0.594 4.554 3.960 -0.001 0.000 0.318 98 G C -0.947 173.772 174.900 -0.300 0.000 1.257 98 G CA -0.772 44.142 45.100 -0.309 0.000 0.962 98 G HN 0.556 nan 8.290 nan 0.000 0.483 99 I N 1.336 121.722 120.570 -0.307 0.000 2.389 99 I HA 0.343 4.512 4.170 -0.001 0.000 0.288 99 I C -0.563 175.386 176.117 -0.281 0.000 0.999 99 I CA -0.594 60.564 61.300 -0.237 0.000 1.129 99 I CB 1.764 39.630 38.000 -0.223 0.000 1.288 99 I HN 0.280 nan 8.210 nan 0.000 0.444 100 F N 6.539 126.449 119.950 -0.068 0.000 2.406 100 F HA 0.207 4.734 4.527 -0.001 0.000 0.327 100 F C -1.075 174.691 175.800 -0.056 0.000 1.153 100 F CA -1.021 56.948 58.000 -0.052 0.000 1.218 100 F CB 0.332 39.325 39.000 -0.012 0.000 1.215 100 F HN 0.342 nan 8.300 nan 0.000 0.570 101 P HA -0.281 nan 4.420 nan 0.000 0.219 101 P C 1.976 179.281 177.300 0.008 0.000 1.161 101 P CA 1.474 64.624 63.100 0.083 0.000 0.909 101 P CB 0.057 31.833 31.700 0.127 0.000 0.793 102 L N -0.878 120.360 121.223 0.025 0.000 2.042 102 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 102 L C 2.021 178.838 176.870 -0.088 0.000 1.076 102 L CA 2.600 57.399 54.840 -0.068 0.000 0.749 102 L CB -1.481 40.549 42.059 -0.048 0.000 0.893 102 L HN -0.049 nan 8.230 nan 0.000 0.432 103 A N -0.415 122.370 122.820 -0.059 0.000 1.930 103 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 103 A C 2.142 179.575 177.584 -0.252 0.000 1.175 103 A CA 1.542 53.471 52.037 -0.180 0.000 0.627 103 A CB -0.548 18.300 19.000 -0.253 0.000 0.815 103 A HN 0.584 nan 8.150 nan 0.000 0.443 104 E N -0.559 119.533 120.200 -0.181 0.000 2.070 104 E HA -0.221 4.128 4.350 -0.001 0.000 0.197 104 E C 2.249 178.751 176.600 -0.163 0.000 1.004 104 E CA 1.275 57.591 56.400 -0.140 0.000 0.805 104 E CB -0.023 29.622 29.700 -0.091 0.000 0.744 104 E HN 0.349 nan 8.360 nan 0.000 0.451 105 R N -0.544 119.828 120.500 -0.213 0.000 2.148 105 R HA 0.009 4.348 4.340 -0.001 0.000 0.223 105 R C 1.834 177.950 176.300 -0.307 0.000 1.088 105 R CA 0.995 56.890 56.100 -0.341 0.000 0.985 105 R CB -0.236 29.717 30.300 -0.578 0.000 0.880 105 R HN 0.140 nan 8.270 nan 0.000 0.451 106 A N 0.515 123.219 122.820 -0.193 0.000 2.251 106 A HA 0.068 4.388 4.320 -0.001 0.000 0.209 106 A C -0.031 177.521 177.584 -0.053 0.000 1.187 106 A CA 0.055 52.042 52.037 -0.083 0.000 0.823 106 A CB -0.131 18.852 19.000 -0.029 0.000 0.846 106 A HN 0.215 nan 8.150 nan 0.000 0.486 107 N N -0.148 118.497 118.700 -0.092 0.000 2.524 107 N HA 0.468 5.207 4.740 -0.001 0.000 0.261 107 N C -0.910 174.539 175.510 -0.103 0.000 0.998 107 N CA -0.389 52.636 53.050 -0.041 0.000 0.915 107 N CB 1.109 39.582 38.487 -0.023 0.000 1.187 107 N HN 0.025 nan 8.380 nan 0.000 0.507 108 R N 1.875 122.322 120.500 -0.088 0.000 2.230 108 R HA 0.631 4.971 4.340 -0.001 0.000 0.337 108 R C -0.179 176.029 176.300 -0.154 0.000 1.063 108 R CA -0.212 55.799 56.100 -0.148 0.000 0.935 108 R CB 0.563 30.811 30.300 -0.087 0.000 1.121 108 R HN 0.738 nan 8.270 nan 0.000 0.486 109 G N 2.385 110.980 108.800 -0.342 0.000 2.907 109 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.686 109 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.686 109 G C -1.339 173.515 174.900 -0.076 0.000 1.115 109 G CA -1.030 43.909 45.100 -0.268 0.000 0.760 109 G HN 0.234 nan 8.290 nan 0.000 0.620 110 F N 1.535 121.529 119.950 0.074 0.000 2.469 110 F HA 0.776 5.302 4.527 -0.001 0.000 0.332 110 F C 1.258 177.128 175.800 0.117 0.000 1.103 110 F CA -0.265 57.807 58.000 0.119 0.000 0.979 110 F CB 1.876 40.941 39.000 0.108 0.000 1.137 110 F HN 0.747 nan 8.300 nan 0.000 0.463 111 G N 1.693 110.701 108.800 0.346 0.000 2.613 111 G HA2 0.169 4.129 3.960 -0.001 0.000 0.218 111 G HA3 0.169 4.129 3.960 -0.001 0.000 0.218 111 G C 0.639 175.670 174.900 0.217 0.000 1.508 111 G CA 0.519 45.762 45.100 0.238 0.000 0.788 111 G HN 0.593 nan 8.290 nan 0.000 0.603 112 I N -1.208 119.472 120.570 0.183 0.000 4.317 112 I HA 0.194 4.363 4.170 -0.001 0.000 0.289 112 I C 2.182 178.361 176.117 0.104 0.000 1.164 112 I CA 0.246 61.665 61.300 0.197 0.000 1.312 112 I CB 0.579 38.683 38.000 0.172 0.000 1.569 112 I HN 0.011 nan 8.210 nan 0.000 0.450 113 V N 1.000 120.866 119.914 -0.082 0.000 2.490 113 V HA -0.183 3.936 4.120 -0.001 0.000 0.250 113 V C 1.508 177.249 176.094 -0.588 0.000 1.061 113 V CA 2.123 64.189 62.300 -0.390 0.000 1.064 113 V CB -0.532 30.907 31.823 -0.640 0.000 0.670 113 V HN 0.404 nan 8.190 nan 0.000 0.461 114 F N -1.541 118.293 119.950 -0.193 0.000 2.706 114 F HA 0.300 4.827 4.527 -0.001 0.000 0.313 114 F C 1.349 176.711 175.800 -0.730 0.000 1.096 114 F CA -0.248 57.463 58.000 -0.482 0.000 1.219 114 F CB 0.485 39.173 39.000 -0.520 0.000 1.051 114 F HN -0.077 nan 8.300 nan 0.000 0.568 115 S N 0.602 116.175 115.700 -0.211 0.000 2.608 115 S HA 0.251 4.721 4.470 -0.001 0.000 0.261 115 S C -0.035 174.476 174.600 -0.147 0.000 1.314 115 S CA -0.182 57.965 58.200 -0.088 0.000 0.992 115 S CB 0.622 63.942 63.200 0.201 0.000 0.935 115 S HN 0.205 nan 8.310 nan 0.000 0.564 116 N N -1.028 117.664 118.700 -0.015 0.000 2.902 116 N HA 0.542 5.282 4.740 -0.001 0.000 0.268 116 N C 0.270 175.870 175.510 0.150 0.000 1.450 116 N CA 0.291 53.320 53.050 -0.035 0.000 0.819 116 N CB 1.557 39.963 38.487 -0.134 0.000 1.540 116 N HN 0.796 nan 8.380 nan 0.000 0.545 117 G N 1.148 110.042 108.800 0.157 0.000 2.578 117 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.275 117 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.275 117 G C 0.647 175.671 174.900 0.206 0.000 1.271 117 G CA 1.215 46.414 45.100 0.166 0.000 0.941 117 G HN 0.638 nan 8.290 nan 0.000 0.564 118 K N 0.449 120.917 120.400 0.114 0.000 2.147 118 K HA 0.043 4.363 4.320 -0.001 0.000 0.205 118 K C 2.312 178.939 176.600 0.045 0.000 1.049 118 K CA 1.847 58.174 56.287 0.066 0.000 0.936 118 K CB -0.211 32.312 32.500 0.039 0.000 0.722 118 K HN 0.543 nan 8.250 nan 0.000 0.446 119 K N 0.090 120.533 120.400 0.071 0.000 2.032 119 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 119 K C 1.975 178.621 176.600 0.076 0.000 1.048 119 K CA 1.676 57.988 56.287 0.042 0.000 0.927 119 K CB -0.298 32.255 32.500 0.088 0.000 0.712 119 K HN 0.365 nan 8.250 nan 0.000 0.441 120 W N 1.935 123.223 121.300 -0.020 0.000 2.354 120 W HA -0.160 4.500 4.660 -0.001 0.000 0.315 120 W C 1.810 178.329 176.519 0.001 0.000 1.206 120 W CA 1.357 58.691 57.345 -0.018 0.000 1.290 120 W CB -0.215 29.220 29.460 -0.042 0.000 1.152 120 W HN -0.099 nan 8.180 nan 0.000 0.489 121 K N 0.496 120.713 120.400 -0.305 0.000 2.113 121 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 121 K C 1.824 178.204 176.600 -0.367 0.000 1.047 121 K CA 2.215 58.160 56.287 -0.570 0.000 0.928 121 K CB -0.340 32.046 32.500 -0.191 0.000 0.716 121 K HN 0.443 nan 8.250 nan 0.000 0.446 122 E N -0.409 119.686 120.200 -0.175 0.000 2.216 122 E HA 0.031 4.381 4.350 -0.001 0.000 0.192 122 E C 2.106 178.736 176.600 0.049 0.000 0.973 122 E CA 0.244 56.625 56.400 -0.032 0.000 0.851 122 E CB 0.161 29.869 29.700 0.013 0.000 0.804 122 E HN 0.236 nan 8.360 nan 0.000 0.477 123 I N 0.931 121.450 120.570 -0.084 0.000 2.353 123 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 123 I C 2.702 178.914 176.117 0.158 0.000 1.119 123 I CA 0.683 62.011 61.300 0.046 0.000 1.417 123 I CB -0.161 37.829 38.000 -0.018 0.000 1.078 123 I HN 0.008 nan 8.210 nan 0.000 0.421 124 R N 1.501 121.952 120.500 -0.082 0.000 2.075 124 R HA -0.201 4.138 4.340 -0.001 0.000 0.232 124 R C 2.478 178.746 176.300 -0.053 0.000 1.126 124 R CA 1.587 57.617 56.100 -0.117 0.000 0.963 124 R CB -0.186 29.839 30.300 -0.459 0.000 0.858 124 R HN 0.233 nan 8.270 nan 0.000 0.435 125 R N -0.281 120.168 120.500 -0.085 0.000 2.073 125 R HA -0.189 4.151 4.340 -0.001 0.000 0.234 125 R C 2.164 178.508 176.300 0.072 0.000 1.134 125 R CA 1.941 58.023 56.100 -0.029 0.000 0.952 125 R CB -0.659 29.618 30.300 -0.038 0.000 0.850 125 R HN 0.301 nan 8.270 nan 0.000 0.433 126 F N 1.075 121.056 119.950 0.051 0.000 2.126 126 F HA -0.188 4.339 4.527 -0.001 0.000 0.299 126 F C 2.045 177.908 175.800 0.105 0.000 1.096 126 F CA 2.045 60.086 58.000 0.070 0.000 1.255 126 F CB -0.195 38.916 39.000 0.185 0.000 0.997 126 F HN 0.032 nan 8.300 nan 0.000 0.479 127 S N 1.070 116.848 115.700 0.131 0.000 2.368 127 S HA -0.126 4.344 4.470 -0.001 0.000 0.224 127 S C 2.027 176.618 174.600 -0.015 0.000 1.029 127 S CA 1.378 59.664 58.200 0.143 0.000 0.988 127 S CB -0.543 62.837 63.200 0.299 0.000 0.838 127 S HN 0.381 nan 8.310 nan 0.000 0.462 128 L N 0.384 121.587 121.223 -0.033 0.000 2.046 128 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 128 L C 2.542 179.356 176.870 -0.093 0.000 1.077 128 L CA 1.019 55.824 54.840 -0.059 0.000 0.747 128 L CB -0.448 41.581 42.059 -0.051 0.000 0.896 128 L HN 0.298 nan 8.230 nan 0.000 0.432 129 M N -0.003 119.517 119.600 -0.132 0.000 2.073 129 M HA -0.238 4.241 4.480 -0.001 0.000 0.258 129 M C 2.443 178.636 176.300 -0.179 0.000 1.070 129 M CA 2.647 57.852 55.300 -0.158 0.000 1.103 129 M CB -0.507 31.968 32.600 -0.208 0.000 1.321 129 M HN 0.408 nan 8.290 nan 0.000 0.405 130 T N -2.338 112.051 114.554 -0.274 0.000 3.055 130 T HA 0.025 4.375 4.350 -0.001 0.000 0.265 130 T C 1.597 176.258 174.700 -0.065 0.000 1.111 130 T CA 0.680 62.664 62.100 -0.194 0.000 1.118 130 T CB -0.489 68.204 68.868 -0.291 0.000 0.909 130 T HN 0.431 nan 8.240 nan 0.000 0.501 131 L N -0.034 121.150 121.223 -0.065 0.000 2.558 131 L HA 0.304 4.643 4.340 -0.001 0.000 0.225 131 L C 1.304 178.127 176.870 -0.078 0.000 1.128 131 L CA -0.305 54.497 54.840 -0.063 0.000 0.868 131 L CB -0.072 41.945 42.059 -0.070 0.000 1.006 131 L HN 0.115 nan 8.230 nan 0.000 0.454 132 R N 0.258 120.715 120.500 -0.071 0.000 2.734 132 R HA -0.076 4.264 4.340 -0.001 0.000 0.266 132 R C 1.234 177.486 176.300 -0.081 0.000 1.044 132 R CA 0.021 56.084 56.100 -0.062 0.000 1.128 132 R CB 0.193 30.474 30.300 -0.031 0.000 1.010 132 R HN 0.151 nan 8.270 nan 0.000 0.461 133 N N 0.948 119.584 118.700 -0.107 0.000 2.037 133 N HA -0.187 4.552 4.740 -0.001 0.000 0.196 133 N C -0.140 175.150 175.510 -0.368 0.000 1.034 133 N CA 1.394 54.292 53.050 -0.253 0.000 0.861 133 N CB 0.078 38.395 38.487 -0.283 0.000 1.039 133 N HN 0.327 nan 8.380 nan 0.000 0.427 134 F N -0.553 119.382 119.950 -0.025 0.000 2.701 134 F HA 0.363 4.889 4.527 -0.001 0.000 0.315 134 F C 1.145 176.927 175.800 -0.029 0.000 1.277 134 F CA -0.567 57.422 58.000 -0.020 0.000 1.180 134 F CB 1.041 40.031 39.000 -0.017 0.000 1.273 134 F HN -0.031 nan 8.300 nan 0.000 0.532 135 G N 0.827 109.666 108.800 0.066 0.000 3.126 135 G HA2 0.281 4.241 3.960 -0.001 0.000 0.224 135 G HA3 0.281 4.241 3.960 -0.001 0.000 0.224 135 G C 0.418 175.317 174.900 -0.003 0.000 1.142 135 G CA -0.116 44.994 45.100 0.016 0.000 0.759 135 G HN 0.355 nan 8.290 nan 0.000 0.550 136 M N -1.779 117.836 119.600 0.025 0.000 2.800 136 M HA 0.531 5.011 4.480 -0.001 0.000 0.245 136 M C -0.150 176.164 176.300 0.022 0.000 1.158 136 M CA -0.114 55.192 55.300 0.010 0.000 0.810 136 M CB 0.596 33.195 32.600 -0.002 0.000 3.019 136 M HN 0.654 nan 8.290 nan 0.000 0.381 137 G N 1.750 110.575 108.800 0.042 0.000 2.466 137 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.316 137 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.316 137 G C -0.181 174.788 174.900 0.114 0.000 1.270 137 G CA -0.420 44.707 45.100 0.045 0.000 0.982 137 G HN 0.464 nan 8.290 nan 0.000 0.506 138 K N -0.026 120.445 120.400 0.119 0.000 2.167 138 K HA 0.065 4.385 4.320 -0.001 0.000 0.203 138 K C 1.524 178.249 176.600 0.208 0.000 1.052 138 K CA 0.500 56.881 56.287 0.155 0.000 0.956 138 K CB 0.024 32.593 32.500 0.115 0.000 0.735 138 K HN 0.452 nan 8.250 nan 0.000 0.451 139 R N 2.160 122.764 120.500 0.174 0.000 2.298 139 R HA 0.067 4.407 4.340 -0.001 0.000 0.310 139 R C -0.124 176.190 176.300 0.024 0.000 1.068 139 R CA -0.018 56.158 56.100 0.127 0.000 0.957 139 R CB 0.712 31.112 30.300 0.167 0.000 1.003 139 R HN 0.091 nan 8.270 nan 0.000 0.454 140 S N 4.052 119.679 115.700 -0.121 0.000 2.632 140 S HA 0.168 4.637 4.470 -0.001 0.000 0.271 140 S C 1.605 176.067 174.600 -0.230 0.000 1.260 140 S CA -0.950 57.004 58.200 -0.409 0.000 1.010 140 S CB 0.903 63.567 63.200 -0.893 0.000 0.965 140 S HN 0.497 nan 8.310 nan 0.000 0.534 141 I N 1.224 121.650 120.570 -0.241 0.000 2.194 141 I HA -0.196 3.973 4.170 -0.001 0.000 0.246 141 I C 2.616 178.655 176.117 -0.130 0.000 1.093 141 I CA 1.885 63.095 61.300 -0.150 0.000 1.355 141 I CB -1.484 36.424 38.000 -0.152 0.000 1.046 141 I HN 0.955 nan 8.210 nan 0.000 0.413 142 E N 0.386 120.478 120.200 -0.179 0.000 2.077 142 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 142 E C 1.939 178.505 176.600 -0.057 0.000 0.989 142 E CA 1.300 57.634 56.400 -0.110 0.000 0.800 142 E CB 0.008 29.636 29.700 -0.120 0.000 0.746 142 E HN 0.366 nan 8.360 nan 0.000 0.452 143 D N 0.016 120.372 120.400 -0.072 0.000 2.178 143 D HA -0.125 4.515 4.640 -0.001 0.000 0.202 143 D C 1.973 178.270 176.300 -0.005 0.000 0.974 143 D CA 0.687 54.673 54.000 -0.023 0.000 0.841 143 D CB 0.153 40.942 40.800 -0.017 0.000 0.953 143 D HN 0.162 nan 8.370 nan 0.000 0.478 144 R N 0.106 120.598 120.500 -0.013 0.000 2.080 144 R HA -0.114 4.226 4.340 -0.001 0.000 0.236 144 R C 2.520 178.852 176.300 0.053 0.000 1.137 144 R CA 1.119 57.225 56.100 0.010 0.000 0.943 144 R CB -0.495 29.807 30.300 0.003 0.000 0.846 144 R HN 0.091 nan 8.270 nan 0.000 0.431 145 V N 1.585 121.532 119.914 0.055 0.000 2.343 145 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 145 V C 2.341 178.561 176.094 0.209 0.000 1.051 145 V CA 1.766 64.150 62.300 0.139 0.000 1.036 145 V CB -0.593 31.243 31.823 0.021 0.000 0.654 145 V HN 0.388 nan 8.190 nan 0.000 0.451 146 Q N -0.238 119.631 119.800 0.114 0.000 2.084 146 Q HA -0.274 4.066 4.340 -0.001 0.000 0.202 146 Q C 2.341 178.388 176.000 0.079 0.000 0.978 146 Q CA 1.860 57.725 55.803 0.104 0.000 0.844 146 Q CB -0.219 28.555 28.738 0.061 0.000 0.898 146 Q HN 0.734 nan 8.270 nan 0.000 0.426 147 E N 0.910 121.139 120.200 0.048 0.000 2.051 147 E HA -0.252 4.097 4.350 -0.001 0.000 0.192 147 E C 1.811 178.410 176.600 -0.001 0.000 0.991 147 E CA 1.087 57.492 56.400 0.008 0.000 0.799 147 E CB 0.150 29.840 29.700 -0.017 0.000 0.748 147 E HN 0.159 nan 8.360 nan 0.000 0.449 148 E N 0.260 120.485 120.200 0.042 0.000 2.085 148 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 148 E C 1.688 178.230 176.600 -0.096 0.000 0.994 148 E CA 1.349 57.753 56.400 0.006 0.000 0.801 148 E CB -0.314 29.465 29.700 0.132 0.000 0.743 148 E HN 0.372 nan 8.360 nan 0.000 0.453 149 A N 1.146 123.986 122.820 0.033 0.000 1.858 149 A HA -0.253 4.067 4.320 -0.001 0.000 0.216 149 A C 2.149 179.713 177.584 -0.034 0.000 1.190 149 A CA 2.258 54.291 52.037 -0.006 0.000 0.617 149 A CB -0.701 18.435 19.000 0.227 0.000 0.827 149 A HN 0.387 nan 8.150 nan 0.000 0.443 150 R N -0.795 119.703 120.500 -0.003 0.000 2.189 150 R HA -0.067 4.273 4.340 -0.001 0.000 0.223 150 R C 1.855 178.139 176.300 -0.026 0.000 1.092 150 R CA 1.537 57.630 56.100 -0.011 0.000 0.989 150 R CB -1.207 29.089 30.300 -0.008 0.000 0.876 150 R HN 0.454 nan 8.270 nan 0.000 0.457 151 C N 0.721 119.988 119.300 -0.056 0.000 2.475 151 C HA 0.111 4.571 4.460 -0.001 0.000 0.279 151 C C 2.545 177.549 174.990 0.023 0.000 1.322 151 C CA -0.038 58.939 59.018 -0.068 0.000 1.734 151 C CB -0.938 26.684 27.740 -0.197 0.000 2.005 151 C HN 0.534 nan 8.230 nan 0.000 0.495 152 L N 0.844 122.053 121.223 -0.023 0.000 2.042 152 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 152 L C 2.540 179.382 176.870 -0.047 0.000 1.076 152 L CA 1.652 56.445 54.840 -0.079 0.000 0.749 152 L CB -0.293 41.575 42.059 -0.319 0.000 0.893 152 L HN 0.209 nan 8.230 nan 0.000 0.432 153 V N -0.405 119.519 119.914 0.016 0.000 2.358 153 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 153 V C 2.445 178.640 176.094 0.168 0.000 1.047 153 V CA 1.818 64.212 62.300 0.157 0.000 1.035 153 V CB -0.428 31.464 31.823 0.114 0.000 0.658 153 V HN 0.451 nan 8.190 nan 0.000 0.452 154 E N 0.468 120.716 120.200 0.081 0.000 2.058 154 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 154 E C 2.207 178.847 176.600 0.068 0.000 0.997 154 E CA 1.419 57.862 56.400 0.071 0.000 0.801 154 E CB -0.228 29.488 29.700 0.027 0.000 0.746 154 E HN 0.496 nan 8.360 nan 0.000 0.450 155 E N -0.196 120.039 120.200 0.058 0.000 2.204 155 E HA -0.090 4.260 4.350 -0.001 0.000 0.194 155 E C 2.171 178.727 176.600 -0.073 0.000 0.989 155 E CA 0.513 56.939 56.400 0.043 0.000 0.824 155 E CB -0.109 29.661 29.700 0.116 0.000 0.756 155 E HN 0.364 nan 8.360 nan 0.000 0.477 156 L N -0.011 121.103 121.223 -0.182 0.000 2.313 156 L HA -0.010 4.329 4.340 -0.001 0.000 0.214 156 L C 2.584 179.273 176.870 -0.301 0.000 1.119 156 L CA 0.488 55.035 54.840 -0.487 0.000 0.809 156 L CB -0.132 41.349 42.059 -0.964 0.000 0.933 156 L HN -0.030 nan 8.230 nan 0.000 0.449 157 R N 0.270 120.783 120.500 0.022 0.000 2.153 157 R HA -0.084 4.255 4.340 -0.001 0.000 0.218 157 R C 2.078 178.426 176.300 0.080 0.000 1.072 157 R CA 0.699 56.903 56.100 0.172 0.000 0.990 157 R CB 0.159 30.608 30.300 0.249 0.000 0.889 157 R HN 0.280 nan 8.270 nan 0.000 0.452 158 K N -0.393 120.030 120.400 0.037 0.000 2.209 158 K HA -0.097 4.223 4.320 -0.001 0.000 0.204 158 K C 1.802 178.416 176.600 0.023 0.000 1.048 158 K CA 1.747 58.054 56.287 0.034 0.000 0.940 158 K CB -0.089 32.433 32.500 0.037 0.000 0.729 158 K HN 0.276 nan 8.250 nan 0.000 0.451 159 T N -0.993 113.558 114.554 -0.005 0.000 3.098 159 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 159 T C 0.650 175.374 174.700 0.039 0.000 1.145 159 T CA 0.530 62.636 62.100 0.010 0.000 1.092 159 T CB -0.294 68.576 68.868 0.004 0.000 0.908 159 T HN 0.180 nan 8.240 nan 0.000 0.526 160 K N 0.212 120.643 120.400 0.052 0.000 3.071 160 K HA -0.205 4.115 4.320 -0.001 0.000 0.265 160 K C 0.599 177.240 176.600 0.068 0.000 1.060 160 K CA 0.306 56.630 56.287 0.063 0.000 0.767 160 K CB -2.000 30.529 32.500 0.047 0.000 1.241 160 K HN 1.054 nan 8.250 nan 0.000 0.486 161 A N -1.313 121.557 122.820 0.084 0.000 2.832 161 A HA -0.253 4.067 4.320 -0.001 0.000 0.280 161 A C 0.294 177.909 177.584 0.051 0.000 1.464 161 A CA 1.512 53.598 52.037 0.082 0.000 0.804 161 A CB -2.016 17.037 19.000 0.088 0.000 1.020 161 A HN 1.004 nan 8.150 nan 0.000 0.563 162 S N -0.953 114.776 115.700 0.049 0.000 2.566 162 S HA 0.838 5.307 4.470 -0.001 0.000 0.298 162 S C -2.424 172.193 174.600 0.028 0.000 1.083 162 S CA -1.523 56.696 58.200 0.032 0.000 0.978 162 S CB 2.172 65.390 63.200 0.031 0.000 1.073 162 S HN 0.368 nan 8.310 nan 0.000 0.491 163 P HA 0.186 nan 4.420 nan 0.000 0.264 163 P C -0.125 177.183 177.300 0.015 0.000 1.179 163 P CA -0.036 63.064 63.100 0.000 0.000 0.763 163 P CB -0.257 31.446 31.700 0.005 0.000 0.806 164 C N 1.556 120.857 119.300 0.001 0.000 3.241 164 C HA 0.485 4.944 4.460 -0.001 0.000 0.348 164 C C -1.214 173.743 174.990 -0.055 0.000 1.180 164 C CA -0.890 58.137 59.018 0.016 0.000 1.273 164 C CB 1.551 29.334 27.740 0.073 0.000 1.620 164 C HN 0.540 nan 8.230 nan 0.000 0.510 165 D N 3.955 124.324 120.400 -0.051 0.000 2.347 165 D HA 0.452 5.091 4.640 -0.001 0.000 0.235 165 D C -1.053 175.194 176.300 -0.088 0.000 1.149 165 D CA -1.930 51.975 54.000 -0.159 0.000 0.850 165 D CB 1.548 42.359 40.800 0.020 0.000 1.061 165 D HN 0.553 nan 8.370 nan 0.000 0.487 166 P HA -0.025 nan 4.420 nan 0.000 0.245 166 P C 1.003 178.286 177.300 -0.030 0.000 1.212 166 P CA 0.256 63.344 63.100 -0.019 0.000 0.774 166 P CB 0.214 31.966 31.700 0.087 0.000 0.999 167 T N -0.151 114.376 114.554 -0.045 0.000 2.685 167 T HA -0.219 4.130 4.350 -0.001 0.000 0.268 167 T C 1.370 176.093 174.700 0.038 0.000 1.034 167 T CA 1.492 63.595 62.100 0.005 0.000 1.149 167 T CB -0.866 68.025 68.868 0.038 0.000 0.860 167 T HN 0.159 nan 8.240 nan 0.000 0.449 168 F N 0.940 120.851 119.950 -0.065 0.000 2.147 168 F HA 0.126 4.652 4.527 -0.001 0.000 0.291 168 F C 2.025 177.755 175.800 -0.117 0.000 1.093 168 F CA 0.704 58.657 58.000 -0.077 0.000 1.263 168 F CB -0.245 38.713 39.000 -0.070 0.000 1.036 168 F HN 0.008 nan 8.300 nan 0.000 0.481 169 I N 0.298 120.727 120.570 -0.234 0.000 2.127 169 I HA -0.337 3.833 4.170 -0.001 0.000 0.241 169 I C 2.158 178.030 176.117 -0.409 0.000 1.075 169 I CA 1.021 62.072 61.300 -0.415 0.000 1.334 169 I CB -0.657 37.200 38.000 -0.238 0.000 1.040 169 I HN 0.177 nan 8.210 nan 0.000 0.405 170 L N 0.844 121.932 121.223 -0.226 0.000 2.127 170 L HA -0.159 4.181 4.340 -0.001 0.000 0.211 170 L C 2.557 179.355 176.870 -0.119 0.000 1.089 170 L CA 2.065 56.829 54.840 -0.126 0.000 0.757 170 L CB -1.882 40.171 42.059 -0.010 0.000 0.899 170 L HN 0.291 nan 8.230 nan 0.000 0.434 171 G N -1.866 106.823 108.800 -0.185 0.000 2.422 171 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 171 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 171 G C 1.647 176.432 174.900 -0.192 0.000 1.146 171 G CA 0.956 45.960 45.100 -0.160 0.000 0.769 171 G HN 0.472 nan 8.290 nan 0.000 0.547 172 C N 0.761 119.828 119.300 -0.388 0.000 2.457 172 C HA 0.275 4.735 4.460 -0.001 0.000 0.278 172 C C 3.502 178.522 174.990 0.049 0.000 1.309 172 C CA 0.575 59.458 59.018 -0.225 0.000 1.735 172 C CB -0.851 26.486 27.740 -0.672 0.000 1.992 172 C HN 0.565 nan 8.230 nan 0.000 0.493 173 A N 1.926 124.686 122.820 -0.099 0.000 1.865 173 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 173 A C 0.171 177.903 177.584 0.247 0.000 1.191 173 A CA 2.050 54.104 52.037 0.029 0.000 0.623 173 A CB -1.880 16.944 19.000 -0.293 0.000 0.826 173 A HN 0.452 nan 8.150 nan 0.000 0.444 174 P HA -0.109 nan 4.420 nan 0.000 0.216 174 P C 1.890 179.317 177.300 0.211 0.000 1.153 174 P CA 1.232 64.487 63.100 0.258 0.000 0.848 174 P CB -0.332 31.482 31.700 0.190 0.000 0.787 175 C N -0.391 119.048 119.300 0.232 0.000 2.413 175 C HA -0.105 4.354 4.460 -0.001 0.000 0.276 175 C C 2.542 177.803 174.990 0.452 0.000 1.248 175 C CA 1.392 60.599 59.018 0.316 0.000 1.742 175 C CB -2.179 25.709 27.740 0.247 0.000 2.017 175 C HN 0.161 nan 8.230 nan 0.000 0.481 176 N N 0.278 119.283 118.700 0.508 0.000 2.309 176 N HA -0.064 4.675 4.740 -0.001 0.000 0.182 176 N C 1.616 177.265 175.510 0.232 0.000 1.018 176 N CA 1.301 54.615 53.050 0.439 0.000 0.876 176 N CB -0.200 38.475 38.487 0.314 0.000 0.972 176 N HN 0.468 nan 8.380 nan 0.000 0.434 177 V N 0.417 120.448 119.914 0.195 0.000 2.427 177 V HA -0.161 3.959 4.120 -0.001 0.000 0.248 177 V C 1.996 178.088 176.094 -0.003 0.000 1.051 177 V CA 1.034 63.397 62.300 0.105 0.000 1.048 177 V CB -0.254 31.644 31.823 0.125 0.000 0.666 177 V HN 0.163 nan 8.190 nan 0.000 0.456 178 I N -0.703 119.837 120.570 -0.051 0.000 2.286 178 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 178 I C 2.546 178.454 176.117 -0.348 0.000 1.104 178 I CA 1.296 62.407 61.300 -0.314 0.000 1.397 178 I CB -0.724 36.950 38.000 -0.543 0.000 1.072 178 I HN 0.270 nan 8.210 nan 0.000 0.417 179 C N -0.498 118.814 119.300 0.019 0.000 2.398 179 C HA -0.221 4.238 4.460 -0.001 0.000 0.276 179 C C 3.281 178.235 174.990 -0.061 0.000 1.222 179 C CA 1.690 60.777 59.018 0.116 0.000 1.746 179 C CB -1.183 26.924 27.740 0.610 0.000 2.039 179 C HN 0.610 nan 8.230 nan 0.000 0.470 180 S N -0.185 115.515 115.700 -0.000 0.000 2.406 180 S HA 0.001 4.471 4.470 -0.001 0.000 0.228 180 S C 1.635 176.250 174.600 0.024 0.000 1.020 180 S CA 1.087 59.295 58.200 0.013 0.000 0.965 180 S CB -0.326 62.877 63.200 0.006 0.000 0.798 180 S HN 0.609 nan 8.310 nan 0.000 0.488 181 I N 1.047 121.580 120.570 -0.061 0.000 2.500 181 I HA -0.062 4.107 4.170 -0.001 0.000 0.252 181 I C 1.799 177.902 176.117 -0.023 0.000 1.142 181 I CA 0.772 62.043 61.300 -0.049 0.000 1.451 181 I CB -0.091 37.826 38.000 -0.137 0.000 1.093 181 I HN 0.350 nan 8.210 nan 0.000 0.430 182 I N -0.396 120.057 120.570 -0.195 0.000 2.585 182 I HA -0.104 4.065 4.170 -0.001 0.000 0.254 182 I C 1.609 177.790 176.117 0.107 0.000 1.129 182 I CA 1.629 62.832 61.300 -0.161 0.000 1.455 182 I CB -0.546 37.107 38.000 -0.579 0.000 1.111 182 I HN 0.152 nan 8.210 nan 0.000 0.433 183 F N -0.635 119.445 119.950 0.217 0.000 2.654 183 F HA 0.278 4.805 4.527 -0.001 0.000 0.303 183 F C 1.370 177.356 175.800 0.311 0.000 1.099 183 F CA -0.155 58.002 58.000 0.263 0.000 1.270 183 F CB -0.238 38.890 39.000 0.213 0.000 1.024 183 F HN 0.160 nan 8.300 nan 0.000 0.548 184 H N 0.925 120.150 119.070 0.259 0.000 3.904 184 H HA -0.261 4.294 4.556 -0.001 0.000 0.189 184 H C 0.443 175.809 175.328 0.063 0.000 0.960 184 H CA 1.235 57.367 56.048 0.141 0.000 1.226 184 H CB -0.198 29.644 29.762 0.133 0.000 1.078 184 H HN 0.300 nan 8.280 nan 0.000 0.347 185 K N 0.968 121.413 120.400 0.075 0.000 2.651 185 K HA 0.178 4.497 4.320 -0.001 0.000 0.259 185 K C -0.290 176.175 176.600 -0.224 0.000 1.017 185 K CA -0.551 55.673 56.287 -0.104 0.000 0.897 185 K CB 1.370 33.814 32.500 -0.093 0.000 1.262 185 K HN 0.344 nan 8.250 nan 0.000 0.460 186 R N 2.438 122.815 120.500 -0.205 0.000 2.827 186 R HA 0.183 4.523 4.340 -0.001 0.000 0.269 186 R C -0.944 175.120 176.300 -0.392 0.000 1.048 186 R CA 0.132 56.082 56.100 -0.251 0.000 1.173 186 R CB 0.190 30.395 30.300 -0.159 0.000 1.070 186 R HN 0.186 nan 8.270 nan 0.000 0.498 187 F N -0.207 119.680 119.950 -0.104 0.000 2.450 187 F HA 0.194 4.720 4.527 -0.001 0.000 0.332 187 F C 0.845 176.433 175.800 -0.354 0.000 1.093 187 F CA -0.808 57.104 58.000 -0.146 0.000 1.003 187 F CB 1.295 40.255 39.000 -0.067 0.000 1.151 187 F HN 0.581 nan 8.300 nan 0.000 0.474 188 D N 1.727 122.099 120.400 -0.047 0.000 2.478 188 D HA -0.132 4.507 4.640 -0.001 0.000 0.234 188 D C 0.568 176.794 176.300 -0.124 0.000 1.154 188 D CA 0.574 54.475 54.000 -0.164 0.000 0.874 188 D CB 0.578 41.355 40.800 -0.038 0.000 1.198 188 D HN 0.619 nan 8.370 nan 0.000 0.455 189 Y N 1.575 121.821 120.300 -0.091 0.000 2.632 189 Y HA -0.090 4.459 4.550 -0.001 0.000 0.301 189 Y C 2.051 178.088 175.900 0.228 0.000 1.172 189 Y CA 0.071 58.179 58.100 0.014 0.000 1.328 189 Y CB 0.351 38.853 38.460 0.070 0.000 1.016 189 Y HN 0.253 nan 8.280 nan 0.000 0.529 190 K N -0.469 120.093 120.400 0.270 0.000 2.354 190 K HA -0.019 4.301 4.320 -0.001 0.000 0.194 190 K C 0.202 176.909 176.600 0.178 0.000 1.045 190 K CA -0.083 56.333 56.287 0.214 0.000 1.026 190 K CB 0.333 32.917 32.500 0.141 0.000 0.866 190 K HN -0.016 nan 8.250 nan 0.000 0.530 191 D N 1.222 121.727 120.400 0.175 0.000 2.658 191 D HA -0.141 4.499 4.640 -0.001 0.000 0.230 191 D C 0.792 177.170 176.300 0.130 0.000 1.118 191 D CA 0.561 54.650 54.000 0.149 0.000 0.848 191 D CB 1.089 41.997 40.800 0.180 0.000 1.160 191 D HN 0.013 nan 8.370 nan 0.000 0.497 192 Q N 3.168 123.013 119.800 0.075 0.000 2.230 192 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 192 Q C 1.835 177.827 176.000 -0.013 0.000 0.963 192 Q CA 1.414 57.244 55.803 0.045 0.000 0.866 192 Q CB 0.104 28.869 28.738 0.044 0.000 0.931 192 Q HN 0.578 nan 8.270 nan 0.000 0.452 193 Q N -0.919 118.844 119.800 -0.061 0.000 2.045 193 Q HA -0.210 4.130 4.340 -0.001 0.000 0.206 193 Q C 1.865 177.663 176.000 -0.337 0.000 0.991 193 Q CA 1.762 57.465 55.803 -0.167 0.000 0.851 193 Q CB -0.394 28.210 28.738 -0.223 0.000 0.911 193 Q HN 0.471 nan 8.270 nan 0.000 0.418 194 F N 1.133 120.771 119.950 -0.520 0.000 2.102 194 F HA -0.198 4.328 4.527 -0.001 0.000 0.298 194 F C 1.915 177.638 175.800 -0.128 0.000 1.105 194 F CA 1.116 58.910 58.000 -0.343 0.000 1.239 194 F CB 0.018 38.939 39.000 -0.132 0.000 0.991 194 F HN -0.037 nan 8.300 nan 0.000 0.474 195 L N 0.100 121.285 121.223 -0.064 0.000 2.191 195 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 195 L C 1.809 178.572 176.870 -0.178 0.000 1.103 195 L CA 1.635 56.423 54.840 -0.088 0.000 0.769 195 L CB -0.831 41.254 42.059 0.043 0.000 0.908 195 L HN 0.237 nan 8.230 nan 0.000 0.438 196 N N -0.327 118.257 118.700 -0.194 0.000 2.171 196 N HA -0.165 4.575 4.740 -0.001 0.000 0.184 196 N C 1.752 177.069 175.510 -0.322 0.000 1.021 196 N CA 0.538 53.454 53.050 -0.224 0.000 0.854 196 N CB -0.062 38.371 38.487 -0.090 0.000 0.994 196 N HN 0.108 nan 8.380 nan 0.000 0.426 197 L N 0.636 121.633 121.223 -0.377 0.000 2.083 197 L HA -0.017 4.322 4.340 -0.001 0.000 0.209 197 L C 2.116 178.765 176.870 -0.370 0.000 1.083 197 L CA 1.514 56.102 54.840 -0.421 0.000 0.752 197 L CB -0.426 41.309 42.059 -0.538 0.000 0.899 197 L HN 0.152 nan 8.230 nan 0.000 0.433 198 M N -0.408 118.941 119.600 -0.418 0.000 2.099 198 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 198 M C 2.248 178.435 176.300 -0.189 0.000 1.067 198 M CA 1.777 56.874 55.300 -0.337 0.000 1.124 198 M CB -0.483 31.869 32.600 -0.413 0.000 1.353 198 M HN 0.415 nan 8.290 nan 0.000 0.410 199 E N -0.648 119.442 120.200 -0.183 0.000 2.118 199 E HA -0.281 4.068 4.350 -0.001 0.000 0.195 199 E C 1.765 178.259 176.600 -0.177 0.000 0.992 199 E CA 1.323 57.631 56.400 -0.153 0.000 0.804 199 E CB 0.072 29.666 29.700 -0.177 0.000 0.741 199 E HN 0.207 nan 8.360 nan 0.000 0.458 200 K N 0.255 120.511 120.400 -0.241 0.000 2.116 200 K HA 0.020 4.340 4.320 -0.001 0.000 0.203 200 K C 2.012 178.533 176.600 -0.131 0.000 1.052 200 K CA 0.646 56.791 56.287 -0.237 0.000 0.952 200 K CB -0.109 32.195 32.500 -0.327 0.000 0.729 200 K HN 0.142 nan 8.250 nan 0.000 0.446 201 L N 0.177 121.328 121.223 -0.120 0.000 2.072 201 L HA -0.126 4.214 4.340 -0.001 0.000 0.205 201 L C 1.686 178.540 176.870 -0.027 0.000 1.079 201 L CA 1.379 56.187 54.840 -0.054 0.000 0.752 201 L CB -0.346 41.685 42.059 -0.047 0.000 0.906 201 L HN 0.298 nan 8.230 nan 0.000 0.436 202 N N -0.720 117.956 118.700 -0.041 0.000 2.270 202 N HA -0.187 4.553 4.740 -0.001 0.000 0.181 202 N C 1.744 177.247 175.510 -0.011 0.000 1.016 202 N CA 0.588 53.630 53.050 -0.013 0.000 0.870 202 N CB 0.085 38.570 38.487 -0.003 0.000 0.979 202 N HN 0.318 nan 8.380 nan 0.000 0.431 203 E N 1.220 121.400 120.200 -0.033 0.000 2.072 203 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 203 E C 1.344 177.943 176.600 -0.003 0.000 0.985 203 E CA 0.781 57.165 56.400 -0.027 0.000 0.801 203 E CB -0.006 29.662 29.700 -0.055 0.000 0.750 203 E HN 0.400 nan 8.360 nan 0.000 0.452 204 N N 0.231 118.931 118.700 -0.001 0.000 2.149 204 N HA -0.164 4.575 4.740 -0.001 0.000 0.188 204 N C 1.961 177.496 175.510 0.042 0.000 1.019 204 N CA 0.811 53.877 53.050 0.027 0.000 0.857 204 N CB -0.068 38.440 38.487 0.035 0.000 0.997 204 N HN 0.155 nan 8.380 nan 0.000 0.426 205 I N 0.835 121.427 120.570 0.036 0.000 2.439 205 I HA -0.197 3.973 4.170 -0.001 0.000 0.251 205 I C 2.453 178.596 176.117 0.043 0.000 1.139 205 I CA 0.917 62.244 61.300 0.045 0.000 1.438 205 I CB -0.068 37.956 38.000 0.040 0.000 1.085 205 I HN 0.175 nan 8.210 nan 0.000 0.427 206 E N 1.519 121.739 120.200 0.034 0.000 2.028 206 E HA -0.181 4.168 4.350 -0.001 0.000 0.190 206 E C 2.290 178.919 176.600 0.048 0.000 0.984 206 E CA 1.204 57.624 56.400 0.033 0.000 0.800 206 E CB -0.014 29.697 29.700 0.018 0.000 0.758 206 E HN 0.366 nan 8.360 nan 0.000 0.448 207 I N 0.842 121.442 120.570 0.051 0.000 2.151 207 I HA -0.304 3.865 4.170 -0.001 0.000 0.243 207 I C 2.251 178.420 176.117 0.087 0.000 1.080 207 I CA 1.101 62.445 61.300 0.074 0.000 1.339 207 I CB -0.168 37.869 38.000 0.062 0.000 1.039 207 I HN 0.222 nan 8.210 nan 0.000 0.409 208 L N 0.111 121.378 121.223 0.073 0.000 2.465 208 L HA -0.086 4.254 4.340 -0.001 0.000 0.224 208 L C 2.260 179.171 176.870 0.068 0.000 1.145 208 L CA 0.956 55.842 54.840 0.076 0.000 0.834 208 L CB -0.331 41.776 42.059 0.080 0.000 0.944 208 L HN 0.352 nan 8.230 nan 0.000 0.451 209 S N -2.515 113.223 115.700 0.062 0.000 2.556 209 S HA 0.029 4.498 4.470 -0.001 0.000 0.216 209 S C 0.929 175.558 174.600 0.049 0.000 0.970 209 S CA -0.361 57.868 58.200 0.049 0.000 0.912 209 S CB 0.045 63.272 63.200 0.044 0.000 0.790 209 S HN 0.228 nan 8.310 nan 0.000 0.504 210 S N 2.779 118.527 115.700 0.079 0.000 2.516 210 S HA 0.286 4.755 4.470 -0.001 0.000 0.282 210 S C -1.536 173.129 174.600 0.109 0.000 1.286 210 S CA -1.092 57.170 58.200 0.104 0.000 1.066 210 S CB 0.695 64.009 63.200 0.190 0.000 0.884 210 S HN 0.114 nan 8.310 nan 0.000 0.491 211 P HA -0.090 nan 4.420 nan 0.000 0.217 211 P C 0.809 178.166 177.300 0.095 0.000 1.148 211 P CA 0.920 64.043 63.100 0.038 0.000 0.828 211 P CB -0.084 31.619 31.700 0.004 0.000 0.783 212 W N -0.749 120.477 121.300 -0.125 0.000 3.433 212 W HA 0.187 4.846 4.660 -0.001 0.000 0.376 212 W C 0.476 176.880 176.519 -0.192 0.000 1.160 212 W CA -0.409 56.813 57.345 -0.205 0.000 1.832 212 W CB -1.311 27.994 29.460 -0.258 0.000 1.011 212 W HN -0.078 nan 8.180 nan 0.000 0.766 213 I N 1.030 121.627 120.570 0.045 0.000 2.584 213 I HA -0.166 4.003 4.170 -0.001 0.000 0.255 213 I C 1.967 178.064 176.117 -0.033 0.000 1.145 213 I CA 0.904 62.259 61.300 0.091 0.000 1.462 213 I CB -0.827 37.218 38.000 0.074 0.000 1.102 213 I HN 0.057 nan 8.210 nan 0.000 0.433 214 Q N 0.496 120.209 119.800 -0.145 0.000 2.378 214 Q HA -0.027 4.313 4.340 -0.001 0.000 0.205 214 Q C 2.130 177.978 176.000 -0.254 0.000 0.954 214 Q CA 0.632 56.306 55.803 -0.216 0.000 0.901 214 Q CB -0.113 28.465 28.738 -0.267 0.000 0.981 214 Q HN 0.279 nan 8.270 nan 0.000 0.483 215 V N -0.241 119.489 119.914 -0.306 0.000 2.515 215 V HA -0.243 3.877 4.120 -0.001 0.000 0.250 215 V C 1.301 177.118 176.094 -0.461 0.000 1.058 215 V CA 1.489 63.514 62.300 -0.458 0.000 1.064 215 V CB -0.594 30.965 31.823 -0.440 0.000 0.675 215 V HN 0.358 nan 8.190 nan 0.000 0.461 216 Y N 0.840 120.977 120.300 -0.271 0.000 2.200 216 Y HA -0.106 4.443 4.550 -0.001 0.000 0.290 216 Y C 2.527 178.371 175.900 -0.093 0.000 1.137 216 Y CA 1.307 59.306 58.100 -0.168 0.000 1.163 216 Y CB -0.577 37.794 38.460 -0.148 0.000 0.988 216 Y HN 0.301 nan 8.280 nan 0.000 0.518 217 N N 0.071 118.799 118.700 0.048 0.000 2.396 217 N HA -0.119 4.621 4.740 -0.001 0.000 0.180 217 N C 1.181 176.753 175.510 0.102 0.000 1.028 217 N CA 0.949 54.044 53.050 0.074 0.000 0.893 217 N CB -0.341 38.093 38.487 -0.088 0.000 0.967 217 N HN 0.411 nan 8.380 nan 0.000 0.440 218 N N -0.219 118.403 118.700 -0.129 0.000 2.220 218 N HA 0.079 4.818 4.740 -0.001 0.000 0.182 218 N C -0.288 175.151 175.510 -0.117 0.000 1.023 218 N CA 0.723 53.594 53.050 -0.298 0.000 0.856 218 N CB 0.130 38.093 38.487 -0.873 0.000 0.997 218 N HN 0.145 nan 8.380 nan 0.000 0.429 219 F N 0.291 120.282 119.950 0.068 0.000 2.453 219 F HA 0.390 4.916 4.527 -0.001 0.000 0.358 219 F C -1.634 174.237 175.800 0.118 0.000 1.129 219 F CA -2.023 56.024 58.000 0.079 0.000 1.200 219 F CB 1.689 40.715 39.000 0.043 0.000 1.431 219 F HN -0.050 nan 8.300 nan 0.000 0.503 220 P HA -0.237 nan 4.420 nan 0.000 0.219 220 P C 1.670 179.100 177.300 0.217 0.000 1.146 220 P CA 1.308 64.542 63.100 0.223 0.000 0.808 220 P CB 0.214 32.011 31.700 0.162 0.000 0.779 221 A N 0.723 123.680 122.820 0.227 0.000 1.971 221 A HA -0.207 4.113 4.320 -0.001 0.000 0.222 221 A C 2.292 180.050 177.584 0.289 0.000 1.182 221 A CA 1.664 53.831 52.037 0.217 0.000 0.649 221 A CB -1.746 17.412 19.000 0.263 0.000 0.818 221 A HN 0.187 nan 8.150 nan 0.000 0.458 222 L N -0.861 120.600 121.223 0.396 0.000 2.353 222 L HA -0.167 4.172 4.340 -0.001 0.000 0.220 222 L C 2.347 179.518 176.870 0.502 0.000 1.133 222 L CA 0.530 55.671 54.840 0.501 0.000 0.798 222 L CB -0.550 41.695 42.059 0.310 0.000 0.922 222 L HN 0.413 nan 8.230 nan 0.000 0.445 223 L N -0.415 121.031 121.223 0.371 0.000 2.046 223 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 223 L C 2.301 179.281 176.870 0.184 0.000 1.077 223 L CA 1.408 56.398 54.840 0.250 0.000 0.747 223 L CB -0.567 41.566 42.059 0.124 0.000 0.896 223 L HN 0.362 nan 8.230 nan 0.000 0.432 224 D N -0.721 119.706 120.400 0.046 0.000 2.117 224 D HA -0.213 4.427 4.640 -0.001 0.000 0.198 224 D C 2.023 178.217 176.300 -0.177 0.000 0.982 224 D CA 1.596 55.522 54.000 -0.125 0.000 0.828 224 D CB -0.265 40.336 40.800 -0.333 0.000 0.967 224 D HN 0.439 nan 8.370 nan 0.000 0.464 225 Y N -0.727 119.599 120.300 0.043 0.000 2.509 225 Y HA -0.008 4.541 4.550 -0.001 0.000 0.293 225 Y C 0.722 176.328 175.900 -0.490 0.000 1.133 225 Y CA 0.297 58.293 58.100 -0.173 0.000 1.283 225 Y CB 0.058 38.441 38.460 -0.129 0.000 1.001 225 Y HN -0.149 nan 8.280 nan 0.000 0.555 226 F N -0.763 119.296 119.950 0.181 0.000 2.627 226 F HA 0.333 4.860 4.527 -0.001 0.000 0.344 226 F C -2.279 173.535 175.800 0.022 0.000 1.505 226 F CA -2.134 55.951 58.000 0.143 0.000 1.111 226 F CB 0.876 39.977 39.000 0.168 0.000 1.585 226 F HN -0.156 nan 8.300 nan 0.000 0.582 227 P HA 0.037 nan 4.420 nan 0.000 0.241 227 P C 1.860 178.932 177.300 -0.380 0.000 1.191 227 P CA 0.666 63.557 63.100 -0.348 0.000 0.771 227 P CB 0.282 31.820 31.700 -0.269 0.000 0.929 228 G N 0.514 109.262 108.800 -0.086 0.000 2.599 228 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.219 228 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.219 228 G C 0.531 175.383 174.900 -0.080 0.000 1.193 228 G CA 1.033 46.115 45.100 -0.030 0.000 0.778 228 G HN 0.245 nan 8.290 nan 0.000 0.589 229 T N 0.741 115.264 114.554 -0.052 0.000 2.870 229 T HA 0.370 4.719 4.350 -0.001 0.000 0.300 229 T C 0.791 175.374 174.700 -0.196 0.000 0.989 229 T CA 1.023 63.075 62.100 -0.080 0.000 1.139 229 T CB 0.437 69.265 68.868 -0.066 0.000 0.920 229 T HN 0.894 nan 8.240 nan 0.000 0.537 230 H N 1.655 120.667 119.070 -0.097 0.000 4.611 230 H HA -0.207 4.349 4.556 -0.001 0.000 0.092 230 H C 0.639 175.934 175.328 -0.056 0.000 0.614 230 H CA 1.003 56.988 56.048 -0.105 0.000 1.014 230 H CB -1.464 28.190 29.762 -0.179 0.000 0.420 230 H HN 0.515 nan 8.280 nan 0.000 0.781 231 N N 1.783 120.438 118.700 -0.075 0.000 2.216 231 N HA 0.010 4.750 4.740 -0.001 0.000 0.183 231 N C 1.840 177.359 175.510 0.015 0.000 1.017 231 N CA 1.565 54.615 53.050 0.000 0.000 0.861 231 N CB -0.234 38.196 38.487 -0.094 0.000 0.986 231 N HN 0.555 nan 8.380 nan 0.000 0.428 232 K N 0.402 120.799 120.400 -0.004 0.000 2.103 232 K HA 0.119 4.439 4.320 -0.001 0.000 0.204 232 K C 1.893 178.507 176.600 0.024 0.000 1.052 232 K CA 0.401 56.693 56.287 0.009 0.000 0.945 232 K CB 0.061 32.565 32.500 0.006 0.000 0.722 232 K HN 0.088 nan 8.250 nan 0.000 0.443 233 L N 0.660 121.906 121.223 0.038 0.000 2.056 233 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 233 L C 2.196 179.101 176.870 0.058 0.000 1.078 233 L CA 1.028 55.898 54.840 0.050 0.000 0.749 233 L CB -0.315 41.778 42.059 0.058 0.000 0.901 233 L HN 0.190 nan 8.230 nan 0.000 0.433 234 L N -0.202 121.061 121.223 0.066 0.000 2.217 234 L HA -0.182 4.158 4.340 -0.001 0.000 0.211 234 L C 2.669 179.577 176.870 0.064 0.000 1.107 234 L CA 1.062 55.940 54.840 0.062 0.000 0.783 234 L CB -0.303 41.796 42.059 0.067 0.000 0.919 234 L HN 0.267 nan 8.230 nan 0.000 0.442 235 K N 0.406 120.842 120.400 0.061 0.000 2.076 235 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 235 K C 1.688 178.346 176.600 0.097 0.000 1.051 235 K CA 1.300 57.629 56.287 0.070 0.000 0.949 235 K CB 0.047 32.577 32.500 0.050 0.000 0.726 235 K HN 0.365 nan 8.250 nan 0.000 0.443 236 N N -0.090 118.647 118.700 0.062 0.000 2.142 236 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 236 N C 1.719 177.292 175.510 0.105 0.000 1.023 236 N CA 0.978 54.055 53.050 0.045 0.000 0.852 236 N CB 0.141 38.622 38.487 -0.009 0.000 0.998 236 N HN -0.059 nan 8.380 nan 0.000 0.424 237 V N 1.364 121.336 119.914 0.097 0.000 2.343 237 V HA -0.205 3.915 4.120 -0.001 0.000 0.247 237 V C 2.270 178.442 176.094 0.129 0.000 1.051 237 V CA 1.915 64.281 62.300 0.111 0.000 1.036 237 V CB -0.702 31.182 31.823 0.101 0.000 0.654 237 V HN 0.352 nan 8.190 nan 0.000 0.451 238 A N -0.956 121.937 122.820 0.122 0.000 2.014 238 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 238 A C 2.049 179.710 177.584 0.129 0.000 1.163 238 A CA 1.398 53.496 52.037 0.103 0.000 0.652 238 A CB -0.600 18.445 19.000 0.075 0.000 0.808 238 A HN 0.517 nan 8.150 nan 0.000 0.449 239 F N 0.144 120.106 119.950 0.021 0.000 2.102 239 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 239 F C 2.211 178.035 175.800 0.040 0.000 1.105 239 F CA 2.192 60.205 58.000 0.021 0.000 1.239 239 F CB -0.281 38.715 39.000 -0.007 0.000 0.991 239 F HN 0.170 nan 8.300 nan 0.000 0.474 240 M N 0.137 119.957 119.600 0.366 0.000 2.117 240 M HA -0.211 4.268 4.480 -0.001 0.000 0.262 240 M C 2.113 178.518 176.300 0.174 0.000 1.065 240 M CA 1.775 57.220 55.300 0.242 0.000 1.114 240 M CB -0.319 32.361 32.600 0.133 0.000 1.361 240 M HN -0.023 nan 8.290 nan 0.000 0.408 241 K N -0.718 119.762 120.400 0.132 0.000 2.103 241 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 241 K C 2.128 178.761 176.600 0.056 0.000 1.048 241 K CA 1.553 57.900 56.287 0.100 0.000 0.930 241 K CB -0.204 32.342 32.500 0.076 0.000 0.716 241 K HN 0.193 nan 8.250 nan 0.000 0.444 242 S N 0.075 115.776 115.700 0.002 0.000 2.355 242 S HA -0.162 4.308 4.470 -0.001 0.000 0.222 242 S C 1.688 176.245 174.600 -0.072 0.000 1.031 242 S CA 1.046 59.206 58.200 -0.066 0.000 0.993 242 S CB -0.312 62.791 63.200 -0.160 0.000 0.859 242 S HN 0.361 nan 8.310 nan 0.000 0.453 243 Y N 1.930 122.117 120.300 -0.188 0.000 2.128 243 Y HA -0.139 4.411 4.550 -0.001 0.000 0.284 243 Y C 1.874 177.740 175.900 -0.057 0.000 1.154 243 Y CA 1.475 59.482 58.100 -0.155 0.000 1.149 243 Y CB -0.395 37.987 38.460 -0.129 0.000 0.976 243 Y HN 0.187 nan 8.280 nan 0.000 0.505 244 I N -0.176 120.473 120.570 0.132 0.000 2.286 244 I HA -0.317 3.852 4.170 -0.001 0.000 0.248 244 I C 2.579 178.686 176.117 -0.017 0.000 1.115 244 I CA 0.993 62.374 61.300 0.135 0.000 1.392 244 I CB -0.447 37.724 38.000 0.284 0.000 1.065 244 I HN 0.352 nan 8.210 nan 0.000 0.418 245 L N 1.184 122.389 121.223 -0.029 0.000 2.042 245 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 245 L C 2.649 179.467 176.870 -0.087 0.000 1.076 245 L CA 2.289 57.103 54.840 -0.044 0.000 0.749 245 L CB -0.588 41.450 42.059 -0.036 0.000 0.893 245 L HN 0.489 nan 8.230 nan 0.000 0.432 246 E N -0.695 119.411 120.200 -0.157 0.000 2.274 246 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 246 E C 1.888 178.373 176.600 -0.190 0.000 0.996 246 E CA 0.721 57.020 56.400 -0.168 0.000 0.840 246 E CB 0.026 29.608 29.700 -0.197 0.000 0.772 246 E HN 0.226 nan 8.360 nan 0.000 0.491 247 K N 0.918 121.151 120.400 -0.278 0.000 2.062 247 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 247 K C 2.208 178.755 176.600 -0.088 0.000 1.051 247 K CA 1.236 57.366 56.287 -0.262 0.000 0.941 247 K CB -0.185 32.026 32.500 -0.482 0.000 0.719 247 K HN 0.237 nan 8.250 nan 0.000 0.440 248 V N -1.244 118.628 119.914 -0.070 0.000 3.217 248 V HA -0.048 4.072 4.120 -0.001 0.000 0.264 248 V C 1.591 177.725 176.094 0.067 0.000 1.135 248 V CA 1.126 63.420 62.300 -0.010 0.000 1.142 248 V CB -0.219 31.602 31.823 -0.003 0.000 0.754 248 V HN 0.143 nan 8.190 nan 0.000 0.484 249 K N 0.493 120.912 120.400 0.032 0.000 2.005 249 K HA -0.049 4.271 4.320 -0.001 0.000 0.206 249 K C 2.193 178.831 176.600 0.063 0.000 1.044 249 K CA 1.710 58.018 56.287 0.034 0.000 0.942 249 K CB -0.228 32.270 32.500 -0.004 0.000 0.727 249 K HN 0.565 nan 8.250 nan 0.000 0.439 250 E N -0.056 120.184 120.200 0.066 0.000 2.187 250 E HA -0.245 4.104 4.350 -0.001 0.000 0.199 250 E C 1.897 178.562 176.600 0.108 0.000 1.004 250 E CA 1.486 57.933 56.400 0.078 0.000 0.813 250 E CB -0.143 29.605 29.700 0.079 0.000 0.736 250 E HN 0.354 nan 8.360 nan 0.000 0.468 251 H N 0.245 119.328 119.070 0.021 0.000 2.343 251 H HA 0.011 4.566 4.556 -0.001 0.000 0.303 251 H C 1.961 177.312 175.328 0.038 0.000 1.068 251 H CA 1.119 57.195 56.048 0.046 0.000 1.359 251 H CB -0.063 29.746 29.762 0.079 0.000 1.402 251 H HN 0.093 nan 8.280 nan 0.000 0.515 252 Q N -0.036 119.859 119.800 0.157 0.000 2.248 252 Q HA -0.181 4.159 4.340 -0.001 0.000 0.208 252 Q C 2.062 178.094 176.000 0.053 0.000 0.984 252 Q CA 1.307 57.164 55.803 0.090 0.000 0.875 252 Q CB 0.203 28.984 28.738 0.071 0.000 0.910 252 Q HN 0.465 nan 8.270 nan 0.000 0.433 253 E N 0.036 120.261 120.200 0.042 0.000 2.021 253 E HA -0.107 4.243 4.350 -0.001 0.000 0.189 253 E C 1.585 178.189 176.600 0.006 0.000 0.980 253 E CA 1.485 57.897 56.400 0.020 0.000 0.803 253 E CB 0.045 29.754 29.700 0.014 0.000 0.766 253 E HN 0.272 nan 8.360 nan 0.000 0.449 254 S N 0.050 115.744 115.700 -0.010 0.000 2.634 254 S HA 0.170 4.640 4.470 -0.001 0.000 0.221 254 S C 1.008 175.588 174.600 -0.033 0.000 0.952 254 S CA -0.367 57.816 58.200 -0.029 0.000 0.930 254 S CB -0.212 62.955 63.200 -0.055 0.000 0.780 254 S HN 0.120 nan 8.310 nan 0.000 0.498 255 M N 3.124 122.718 119.600 -0.010 0.000 2.188 255 M HA 0.188 4.668 4.480 -0.001 0.000 0.354 255 M C -0.864 175.437 176.300 0.001 0.000 1.342 255 M CA 0.160 55.460 55.300 -0.000 0.000 1.117 255 M CB 0.631 33.254 32.600 0.039 0.000 1.670 255 M HN 0.167 nan 8.290 nan 0.000 0.466 256 D N 6.470 126.867 120.400 -0.005 0.000 2.412 256 D HA 0.252 4.892 4.640 -0.001 0.000 0.224 256 D C -0.215 176.085 176.300 0.001 0.000 1.093 256 D CA -0.296 53.703 54.000 -0.002 0.000 0.850 256 D CB 0.709 41.506 40.800 -0.005 0.000 1.046 256 D HN 0.479 nan 8.370 nan 0.000 0.507 257 M N 2.746 122.347 119.600 0.003 0.000 2.232 257 M HA 0.077 4.556 4.480 -0.001 0.000 0.321 257 M C 1.127 177.425 176.300 -0.004 0.000 1.101 257 M CA 0.275 55.575 55.300 0.001 0.000 1.181 257 M CB 0.170 32.770 32.600 -0.000 0.000 1.432 257 M HN 0.466 nan 8.290 nan 0.000 0.457 258 N N 0.353 119.049 118.700 -0.007 0.000 2.900 258 N HA -0.193 4.547 4.740 -0.001 0.000 0.240 258 N C -0.482 175.024 175.510 -0.007 0.000 0.953 258 N CA 0.800 53.845 53.050 -0.008 0.000 0.950 258 N CB -1.078 37.404 38.487 -0.008 0.000 1.102 258 N HN 0.666 nan 8.380 nan 0.000 0.593 259 N N -0.148 118.548 118.700 -0.006 0.000 2.620 259 N HA 0.170 4.910 4.740 -0.001 0.000 0.277 259 N C -2.834 172.665 175.510 -0.019 0.000 1.726 259 N CA -0.434 52.611 53.050 -0.008 0.000 0.840 259 N CB 1.283 39.768 38.487 -0.004 0.000 1.379 259 N HN 0.186 nan 8.380 nan 0.000 0.506 260 P HA 0.163 nan 4.420 nan 0.000 0.271 260 P C 0.145 177.402 177.300 -0.072 0.000 1.216 260 P CA 0.178 63.264 63.100 -0.023 0.000 0.776 260 P CB 1.532 33.233 31.700 0.001 0.000 0.881 261 Q N 0.795 120.506 119.800 -0.148 0.000 2.245 261 Q HA 0.130 4.469 4.340 -0.001 0.000 0.250 261 Q C -0.062 175.743 176.000 -0.324 0.000 0.830 261 Q CA 0.357 55.922 55.803 -0.398 0.000 0.950 261 Q CB 0.827 29.058 28.738 -0.846 0.000 1.124 261 Q HN 0.641 nan 8.270 nan 0.000 0.502 262 D N -1.884 118.483 120.400 -0.055 0.000 2.812 262 D HA 0.070 4.709 4.640 -0.001 0.000 0.318 262 D C 0.226 176.643 176.300 0.195 0.000 1.234 262 D CA -0.826 53.239 54.000 0.109 0.000 0.989 262 D CB -0.187 40.747 40.800 0.224 0.000 1.442 262 D HN -0.183 nan 8.370 nan 0.000 0.537 263 F N 0.330 120.334 119.950 0.091 0.000 2.075 263 F HA 0.015 4.542 4.527 -0.001 0.000 0.297 263 F C 2.030 177.977 175.800 0.246 0.000 1.113 263 F CA 1.447 59.532 58.000 0.140 0.000 1.218 263 F CB -0.287 38.761 39.000 0.080 0.000 0.984 263 F HN 0.346 nan 8.300 nan 0.000 0.472 264 I N 0.210 120.968 120.570 0.314 0.000 2.118 264 I HA -0.391 3.779 4.170 -0.001 0.000 0.241 264 I C 2.180 178.416 176.117 0.198 0.000 1.070 264 I CA 1.794 63.205 61.300 0.185 0.000 1.327 264 I CB -0.646 37.350 38.000 -0.008 0.000 1.034 264 I HN 0.131 nan 8.210 nan 0.000 0.405 265 D N 0.569 121.118 120.400 0.249 0.000 2.126 265 D HA -0.211 4.428 4.640 -0.001 0.000 0.190 265 D C 2.237 178.612 176.300 0.125 0.000 1.001 265 D CA 1.693 55.804 54.000 0.186 0.000 0.841 265 D CB -0.600 40.277 40.800 0.129 0.000 0.949 265 D HN 0.414 nan 8.370 nan 0.000 0.446 266 C N -0.012 119.357 119.300 0.114 0.000 2.419 266 C HA -0.090 4.370 4.460 -0.001 0.000 0.281 266 C C 2.526 177.620 174.990 0.173 0.000 1.336 266 C CA -0.189 58.908 59.018 0.131 0.000 1.770 266 C CB -1.376 26.426 27.740 0.103 0.000 1.929 266 C HN 0.257 nan 8.230 nan 0.000 0.509 267 F N 0.656 120.591 119.950 -0.025 0.000 2.128 267 F HA -0.032 4.495 4.527 -0.001 0.000 0.295 267 F C 2.136 177.825 175.800 -0.186 0.000 1.100 267 F CA 1.080 58.918 58.000 -0.270 0.000 1.260 267 F CB -0.182 38.670 39.000 -0.245 0.000 1.009 267 F HN -0.008 nan 8.300 nan 0.000 0.476 268 L N 0.610 121.952 121.223 0.199 0.000 2.042 268 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 268 L C 2.392 179.273 176.870 0.019 0.000 1.076 268 L CA 2.296 57.215 54.840 0.133 0.000 0.749 268 L CB -1.173 40.965 42.059 0.131 0.000 0.893 268 L HN 0.389 nan 8.230 nan 0.000 0.432 269 M N -2.933 116.658 119.600 -0.014 0.000 2.506 269 M HA -0.005 4.475 4.480 -0.001 0.000 0.260 269 M C 1.939 178.152 176.300 -0.144 0.000 1.104 269 M CA 1.143 56.412 55.300 -0.052 0.000 1.112 269 M CB -0.222 32.366 32.600 -0.021 0.000 1.401 269 M HN -0.129 nan 8.290 nan 0.000 0.473 270 K N 1.670 121.904 120.400 -0.277 0.000 2.148 270 K HA 0.077 4.397 4.320 -0.001 0.000 0.204 270 K C 1.711 178.030 176.600 -0.467 0.000 1.050 270 K CA 1.737 57.710 56.287 -0.524 0.000 0.942 270 K CB -0.367 31.476 32.500 -1.095 0.000 0.724 270 K HN 0.501 nan 8.250 nan 0.000 0.446 271 M N -0.286 119.129 119.600 -0.309 0.000 2.229 271 M HA -0.103 4.376 4.480 -0.001 0.000 0.264 271 M C 1.914 178.165 176.300 -0.081 0.000 1.063 271 M CA 1.590 56.806 55.300 -0.141 0.000 1.114 271 M CB -0.308 32.291 32.600 -0.001 0.000 1.387 271 M HN 0.149 nan 8.290 nan 0.000 0.420 272 E N 1.122 121.280 120.200 -0.071 0.000 2.072 272 E HA -0.124 4.226 4.350 -0.001 0.000 0.191 272 E C 1.597 178.179 176.600 -0.030 0.000 0.985 272 E CA 1.263 57.646 56.400 -0.029 0.000 0.801 272 E CB 0.109 29.797 29.700 -0.019 0.000 0.750 272 E HN 0.325 nan 8.360 nan 0.000 0.452 273 K N 0.047 120.397 120.400 -0.084 0.000 2.504 273 K HA -0.031 4.288 4.320 -0.001 0.000 0.195 273 K C 1.164 177.722 176.600 -0.071 0.000 1.036 273 K CA 0.690 56.928 56.287 -0.082 0.000 0.984 273 K CB 0.249 32.677 32.500 -0.119 0.000 0.788 273 K HN 0.093 nan 8.250 nan 0.000 0.488 274 E N 0.196 120.352 120.200 -0.073 0.000 2.490 274 E HA -0.041 4.308 4.350 -0.001 0.000 0.209 274 E C 1.281 177.894 176.600 0.023 0.000 0.971 274 E CA 0.174 56.553 56.400 -0.034 0.000 0.988 274 E CB 0.641 30.299 29.700 -0.070 0.000 1.029 274 E HN 0.302 nan 8.360 nan 0.000 0.496 275 K N 0.453 120.871 120.400 0.030 0.000 2.281 275 K HA -0.155 4.164 4.320 -0.001 0.000 0.203 275 K C 1.615 178.212 176.600 -0.006 0.000 1.046 275 K CA 1.303 57.600 56.287 0.017 0.000 0.938 275 K CB -0.132 32.373 32.500 0.008 0.000 0.737 275 K HN 0.151 nan 8.250 nan 0.000 0.458 276 H N 1.851 120.911 119.070 -0.018 0.000 2.320 276 H HA -0.013 4.542 4.556 -0.001 0.000 0.312 276 H C 0.177 175.501 175.328 -0.008 0.000 1.051 276 H CA 1.155 57.196 56.048 -0.013 0.000 1.339 276 H CB -0.344 29.409 29.762 -0.016 0.000 1.437 276 H HN 0.383 nan 8.280 nan 0.000 0.538 277 N N 2.977 121.754 118.700 0.128 0.000 2.399 277 N HA -0.097 4.643 4.740 -0.001 0.000 0.284 277 N C -0.071 175.464 175.510 0.041 0.000 1.283 277 N CA 0.303 53.391 53.050 0.063 0.000 0.972 277 N CB 0.769 39.284 38.487 0.047 0.000 1.328 277 N HN 0.357 nan 8.380 nan 0.000 0.486 278 Q N 1.807 121.622 119.800 0.026 0.000 2.241 278 Q HA 0.287 4.626 4.340 -0.001 0.000 0.296 278 Q C -1.591 174.420 176.000 0.017 0.000 0.889 278 Q CA -1.323 54.489 55.803 0.017 0.000 1.089 278 Q CB 0.374 29.110 28.738 -0.004 0.000 1.195 278 Q HN 0.474 nan 8.270 nan 0.000 0.451 279 P HA 0.008 nan 4.420 nan 0.000 0.208 279 P C -0.782 176.534 177.300 0.027 0.000 1.200 279 P CA 0.485 63.598 63.100 0.021 0.000 0.924 279 P CB 0.064 31.776 31.700 0.021 0.000 0.774 280 S N -1.496 114.226 115.700 0.037 0.000 2.935 280 S HA -0.106 4.364 4.470 -0.001 0.000 0.851 280 S C 0.654 175.277 174.600 0.038 0.000 0.902 280 S CA 0.292 58.527 58.200 0.057 0.000 1.428 280 S CB -0.867 62.371 63.200 0.063 0.000 1.024 280 S HN 0.239 nan 8.310 nan 0.000 0.334 281 E N 3.037 123.244 120.200 0.012 0.000 2.318 281 E HA 0.312 4.661 4.350 -0.001 0.000 0.193 281 E C 0.058 176.469 176.600 -0.315 0.000 0.998 281 E CA 0.816 57.118 56.400 -0.163 0.000 0.859 281 E CB 0.179 29.709 29.700 -0.282 0.000 0.812 281 E HN 0.566 nan 8.360 nan 0.000 0.492 282 F N 0.727 120.627 119.950 -0.083 0.000 2.404 282 F HA 0.373 4.900 4.527 -0.001 0.000 0.358 282 F C 0.784 176.635 175.800 0.084 0.000 1.120 282 F CA -0.372 57.563 58.000 -0.107 0.000 1.144 282 F CB 1.077 39.712 39.000 -0.609 0.000 1.133 282 F HN -0.254 nan 8.300 nan 0.000 0.495 283 T N 0.011 114.804 114.554 0.399 0.000 2.754 283 T HA 0.439 4.789 4.350 -0.001 0.000 0.296 283 T C 0.695 175.538 174.700 0.238 0.000 1.205 283 T CA -0.840 61.414 62.100 0.256 0.000 1.009 283 T CB 1.138 70.084 68.868 0.129 0.000 1.368 283 T HN 0.183 nan 8.240 nan 0.000 0.509 284 I N 0.599 121.241 120.570 0.121 0.000 2.252 284 I HA -0.051 4.118 4.170 -0.001 0.000 0.245 284 I C 2.649 178.772 176.117 0.009 0.000 1.102 284 I CA 1.234 62.560 61.300 0.044 0.000 1.385 284 I CB -1.290 36.732 38.000 0.036 0.000 1.064 284 I HN 0.757 nan 8.210 nan 0.000 0.414 285 E N 1.273 121.492 120.200 0.032 0.000 2.033 285 E HA -0.221 4.128 4.350 -0.001 0.000 0.199 285 E C 2.313 178.928 176.600 0.024 0.000 1.011 285 E CA 2.221 58.636 56.400 0.023 0.000 0.815 285 E CB -0.134 29.580 29.700 0.024 0.000 0.755 285 E HN 0.563 nan 8.360 nan 0.000 0.451 286 S N 0.528 116.260 115.700 0.053 0.000 2.453 286 S HA -0.113 4.356 4.470 -0.001 0.000 0.231 286 S C 2.002 176.591 174.600 -0.020 0.000 1.005 286 S CA 0.774 59.022 58.200 0.081 0.000 0.949 286 S CB -0.164 63.119 63.200 0.138 0.000 0.774 286 S HN 0.169 nan 8.310 nan 0.000 0.510 287 L N 1.752 122.784 121.223 -0.318 0.000 2.095 287 L HA 0.199 4.538 4.340 -0.001 0.000 0.204 287 L C 2.274 179.034 176.870 -0.184 0.000 1.080 287 L CA 1.708 56.107 54.840 -0.736 0.000 0.759 287 L CB -0.958 40.393 42.059 -1.180 0.000 0.914 287 L HN 0.216 nan 8.230 nan 0.000 0.439 288 E N -0.160 119.996 120.200 -0.073 0.000 2.085 288 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 288 E C 1.936 178.591 176.600 0.092 0.000 0.994 288 E CA 1.802 58.227 56.400 0.042 0.000 0.801 288 E CB -0.180 29.545 29.700 0.042 0.000 0.743 288 E HN 0.675 nan 8.360 nan 0.000 0.453 289 N N -0.722 118.028 118.700 0.083 0.000 2.171 289 N HA -0.087 4.653 4.740 -0.001 0.000 0.184 289 N C 1.704 177.307 175.510 0.155 0.000 1.021 289 N CA 1.265 54.394 53.050 0.132 0.000 0.854 289 N CB 0.071 38.645 38.487 0.144 0.000 0.994 289 N HN 0.016 nan 8.380 nan 0.000 0.426 290 T N 0.631 115.275 114.554 0.149 0.000 2.821 290 T HA -0.029 4.321 4.350 -0.001 0.000 0.267 290 T C 2.041 176.808 174.700 0.111 0.000 1.046 290 T CA 0.989 63.198 62.100 0.181 0.000 1.139 290 T CB -0.200 68.865 68.868 0.327 0.000 0.871 290 T HN 0.287 nan 8.240 nan 0.000 0.454 291 A N 1.660 124.559 122.820 0.131 0.000 1.877 291 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 291 A C 2.656 180.398 177.584 0.264 0.000 1.186 291 A CA 1.915 54.035 52.037 0.138 0.000 0.620 291 A CB -1.092 18.059 19.000 0.251 0.000 0.822 291 A HN 0.483 nan 8.150 nan 0.000 0.443 292 V N -1.638 118.434 119.914 0.263 0.000 2.427 292 V HA -0.204 3.915 4.120 -0.001 0.000 0.248 292 V C 1.815 178.048 176.094 0.232 0.000 1.051 292 V CA 2.408 64.881 62.300 0.287 0.000 1.048 292 V CB -1.058 30.887 31.823 0.204 0.000 0.666 292 V HN 0.371 nan 8.190 nan 0.000 0.456 293 D N 1.064 121.557 120.400 0.155 0.000 2.087 293 D HA -0.139 4.500 4.640 -0.001 0.000 0.192 293 D C 2.214 178.531 176.300 0.029 0.000 0.993 293 D CA 2.146 56.198 54.000 0.087 0.000 0.828 293 D CB -0.537 40.300 40.800 0.062 0.000 0.968 293 D HN 0.461 nan 8.370 nan 0.000 0.448 294 L N -0.346 120.846 121.223 -0.051 0.000 2.021 294 L HA -0.237 4.102 4.340 -0.001 0.000 0.215 294 L C 2.514 179.283 176.870 -0.169 0.000 1.074 294 L CA 1.153 55.880 54.840 -0.189 0.000 0.760 294 L CB -0.586 41.226 42.059 -0.412 0.000 0.889 294 L HN 0.011 nan 8.230 nan 0.000 0.433 295 F N 0.060 119.986 119.950 -0.041 0.000 2.171 295 F HA -0.138 4.389 4.527 -0.001 0.000 0.300 295 F C 2.438 178.241 175.800 0.005 0.000 1.090 295 F CA 1.540 59.534 58.000 -0.010 0.000 1.293 295 F CB -0.966 38.046 39.000 0.020 0.000 1.013 295 F HN 0.024 nan 8.300 nan 0.000 0.486 296 G N -1.024 107.889 108.800 0.189 0.000 2.404 296 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.213 296 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.213 296 G C 1.830 176.774 174.900 0.073 0.000 1.189 296 G CA 0.562 45.738 45.100 0.127 0.000 0.796 296 G HN 0.403 nan 8.290 nan 0.000 0.532 297 A N 0.428 123.270 122.820 0.036 0.000 2.067 297 A HA 0.268 4.587 4.320 -0.001 0.000 0.219 297 A C 2.369 179.961 177.584 0.013 0.000 1.158 297 A CA 1.869 53.911 52.037 0.008 0.000 0.661 297 A CB -0.406 18.579 19.000 -0.026 0.000 0.801 297 A HN 0.537 nan 8.150 nan 0.000 0.452 298 G N -2.741 106.062 108.800 0.006 0.000 3.126 298 G HA2 0.262 4.221 3.960 -0.001 0.000 0.224 298 G HA3 0.262 4.221 3.960 -0.001 0.000 0.224 298 G C 1.109 176.031 174.900 0.036 0.000 1.142 298 G CA 1.055 46.151 45.100 -0.007 0.000 0.759 298 G HN 0.377 nan 8.290 nan 0.000 0.550 299 T N 0.126 114.719 114.554 0.065 0.000 3.156 299 T HA 0.063 4.412 4.350 -0.001 0.000 0.236 299 T C 2.039 176.782 174.700 0.071 0.000 0.978 299 T CA 0.852 63.002 62.100 0.084 0.000 1.240 299 T CB 0.156 69.088 68.868 0.107 0.000 0.951 299 T HN 0.199 nan 8.240 nan 0.000 0.420 300 E N 1.735 121.974 120.200 0.065 0.000 2.038 300 E HA -0.140 4.210 4.350 -0.001 0.000 0.195 300 E C 2.130 178.767 176.600 0.062 0.000 1.000 300 E CA 2.229 58.665 56.400 0.059 0.000 0.803 300 E CB -0.871 28.864 29.700 0.059 0.000 0.750 300 E HN 0.399 nan 8.360 nan 0.000 0.448 301 T N -0.211 114.376 114.554 0.055 0.000 2.708 301 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 301 T C 1.916 176.651 174.700 0.058 0.000 1.037 301 T CA 1.966 64.093 62.100 0.046 0.000 1.146 301 T CB -0.824 68.058 68.868 0.024 0.000 0.865 301 T HN 0.248 nan 8.240 nan 0.000 0.435 302 T N 1.719 116.315 114.554 0.070 0.000 2.720 302 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 302 T C 2.315 177.079 174.700 0.106 0.000 1.037 302 T CA 1.535 63.687 62.100 0.085 0.000 1.144 302 T CB -0.545 68.375 68.868 0.087 0.000 0.864 302 T HN 0.393 nan 8.240 nan 0.000 0.444 303 S N 0.432 116.191 115.700 0.098 0.000 2.356 303 S HA -0.158 4.311 4.470 -0.001 0.000 0.223 303 S C 2.212 176.875 174.600 0.105 0.000 1.032 303 S CA 1.919 60.175 58.200 0.094 0.000 1.005 303 S CB -0.732 62.504 63.200 0.060 0.000 0.867 303 S HN 0.547 nan 8.310 nan 0.000 0.449 304 T N 0.894 115.511 114.554 0.104 0.000 2.904 304 T HA -0.018 4.332 4.350 -0.001 0.000 0.267 304 T C 1.879 176.691 174.700 0.187 0.000 1.059 304 T CA 1.612 63.790 62.100 0.130 0.000 1.137 304 T CB -0.638 68.302 68.868 0.121 0.000 0.879 304 T HN 0.465 nan 8.240 nan 0.000 0.467 305 T N 2.323 116.967 114.554 0.151 0.000 2.777 305 T HA 0.078 4.428 4.350 -0.001 0.000 0.266 305 T C 1.934 176.740 174.700 0.177 0.000 1.040 305 T CA 0.809 62.999 62.100 0.150 0.000 1.141 305 T CB -0.349 68.568 68.868 0.081 0.000 0.868 305 T HN 0.236 nan 8.240 nan 0.000 0.444 306 L N 0.328 121.651 121.223 0.167 0.000 2.093 306 L HA 0.006 4.345 4.340 -0.001 0.000 0.208 306 L C 2.857 179.847 176.870 0.201 0.000 1.085 306 L CA 1.180 56.130 54.840 0.182 0.000 0.755 306 L CB -0.389 41.787 42.059 0.196 0.000 0.904 306 L HN 0.106 nan 8.230 nan 0.000 0.435 307 R N -0.891 119.728 120.500 0.198 0.000 2.092 307 R HA -0.197 4.143 4.340 -0.001 0.000 0.231 307 R C 2.345 178.802 176.300 0.263 0.000 1.119 307 R CA 1.526 57.761 56.100 0.226 0.000 0.970 307 R CB -0.276 30.117 30.300 0.155 0.000 0.864 307 R HN 0.345 nan 8.270 nan 0.000 0.440 308 Y N 0.082 120.451 120.300 0.116 0.000 2.263 308 Y HA -0.155 4.394 4.550 -0.001 0.000 0.292 308 Y C 2.272 178.163 175.900 -0.014 0.000 1.130 308 Y CA 0.722 58.852 58.100 0.051 0.000 1.179 308 Y CB 0.086 38.586 38.460 0.068 0.000 0.998 308 Y HN 0.234 nan 8.280 nan 0.000 0.532 309 A N 0.482 123.435 122.820 0.222 0.000 1.865 309 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 309 A C 2.111 179.732 177.584 0.063 0.000 1.191 309 A CA 1.857 53.963 52.037 0.114 0.000 0.623 309 A CB -1.159 17.921 19.000 0.133 0.000 0.826 309 A HN 0.505 nan 8.150 nan 0.000 0.444 310 L N -1.030 120.255 121.223 0.104 0.000 2.079 310 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 310 L C 2.585 179.371 176.870 -0.139 0.000 1.081 310 L CA 1.189 56.065 54.840 0.061 0.000 0.752 310 L CB -0.721 41.454 42.059 0.193 0.000 0.896 310 L HN 0.465 nan 8.230 nan 0.000 0.433 311 L N 0.188 121.227 121.223 -0.307 0.000 2.012 311 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 311 L C 2.320 178.970 176.870 -0.366 0.000 1.073 311 L CA 1.803 56.239 54.840 -0.673 0.000 0.748 311 L CB -0.464 41.169 42.059 -0.709 0.000 0.891 311 L HN 0.107 nan 8.230 nan 0.000 0.431 312 L N -1.409 119.672 121.223 -0.238 0.000 2.141 312 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 312 L C 2.417 179.173 176.870 -0.190 0.000 1.094 312 L CA 0.831 55.472 54.840 -0.331 0.000 0.763 312 L CB -0.438 41.203 42.059 -0.696 0.000 0.908 312 L HN 0.283 nan 8.230 nan 0.000 0.437 313 L N -0.784 120.374 121.223 -0.107 0.000 2.275 313 L HA -0.178 4.161 4.340 -0.001 0.000 0.215 313 L C 2.377 179.221 176.870 -0.044 0.000 1.119 313 L CA 0.773 55.612 54.840 -0.001 0.000 0.790 313 L CB -0.268 41.816 42.059 0.041 0.000 0.919 313 L HN 0.293 nan 8.230 nan 0.000 0.443 314 L N -0.213 120.928 121.223 -0.138 0.000 2.044 314 L HA -0.188 4.152 4.340 -0.001 0.000 0.205 314 L C 2.673 179.433 176.870 -0.183 0.000 1.075 314 L CA 1.061 55.806 54.840 -0.158 0.000 0.747 314 L CB -0.278 41.646 42.059 -0.225 0.000 0.903 314 L HN 0.182 nan 8.230 nan 0.000 0.435 315 K N -0.293 119.934 120.400 -0.289 0.000 2.097 315 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 315 K C 0.627 176.913 176.600 -0.522 0.000 1.049 315 K CA 1.284 57.300 56.287 -0.450 0.000 0.933 315 K CB 0.003 32.126 32.500 -0.628 0.000 0.717 315 K HN 0.300 nan 8.250 nan 0.000 0.442 316 H N 0.268 119.323 119.070 -0.025 0.000 2.439 316 H HA 0.201 4.757 4.556 -0.001 0.000 0.239 316 H C -2.071 173.296 175.328 0.064 0.000 1.432 316 H CA -2.063 54.017 56.048 0.054 0.000 1.373 316 H CB 1.182 31.037 29.762 0.154 0.000 1.463 316 H HN 0.225 nan 8.280 nan 0.000 0.530 317 P HA -0.099 nan 4.420 nan 0.000 0.221 317 P C 1.309 178.671 177.300 0.104 0.000 1.150 317 P CA 0.714 63.862 63.100 0.080 0.000 0.800 317 P CB 0.793 32.515 31.700 0.036 0.000 0.787 318 E N 0.062 120.333 120.200 0.119 0.000 2.097 318 E HA -0.132 4.217 4.350 -0.001 0.000 0.196 318 E C 2.065 178.746 176.600 0.136 0.000 1.000 318 E CA 1.139 57.603 56.400 0.107 0.000 0.804 318 E CB -1.112 28.655 29.700 0.112 0.000 0.740 318 E HN -0.016 nan 8.360 nan 0.000 0.454 319 V N 0.211 120.256 119.914 0.218 0.000 2.407 319 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 319 V C 2.146 178.417 176.094 0.295 0.000 1.055 319 V CA 2.148 64.640 62.300 0.320 0.000 1.049 319 V CB -0.730 31.300 31.823 0.344 0.000 0.662 319 V HN 0.348 nan 8.190 nan 0.000 0.455 320 T N 0.461 115.137 114.554 0.204 0.000 2.701 320 T HA -0.134 4.216 4.350 -0.001 0.000 0.263 320 T C 2.138 176.910 174.700 0.120 0.000 1.040 320 T CA 1.592 63.787 62.100 0.158 0.000 1.147 320 T CB -0.517 68.419 68.868 0.114 0.000 0.865 320 T HN 0.556 nan 8.240 nan 0.000 0.426 321 A N 1.954 124.826 122.820 0.085 0.000 1.927 321 A HA -0.240 4.079 4.320 -0.001 0.000 0.220 321 A C 2.254 179.847 177.584 0.016 0.000 1.185 321 A CA 1.885 53.950 52.037 0.046 0.000 0.639 321 A CB -0.531 18.488 19.000 0.032 0.000 0.820 321 A HN 0.461 nan 8.150 nan 0.000 0.451 322 K N -0.726 119.665 120.400 -0.015 0.000 2.097 322 K HA -0.035 4.285 4.320 -0.001 0.000 0.205 322 K C 1.900 178.465 176.600 -0.058 0.000 1.050 322 K CA 1.287 57.465 56.287 -0.181 0.000 0.938 322 K CB -0.327 31.803 32.500 -0.616 0.000 0.718 322 K HN 0.349 nan 8.250 nan 0.000 0.442 323 V N 1.775 121.782 119.914 0.154 0.000 2.358 323 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 323 V C 2.167 178.331 176.094 0.117 0.000 1.047 323 V CA 1.669 64.103 62.300 0.222 0.000 1.035 323 V CB -0.445 31.522 31.823 0.239 0.000 0.658 323 V HN 0.350 nan 8.190 nan 0.000 0.452 324 Q N -0.351 119.499 119.800 0.083 0.000 2.167 324 Q HA -0.228 4.111 4.340 -0.001 0.000 0.202 324 Q C 2.235 178.258 176.000 0.038 0.000 0.970 324 Q CA 1.624 57.460 55.803 0.056 0.000 0.855 324 Q CB -0.147 28.622 28.738 0.051 0.000 0.911 324 Q HN 0.714 nan 8.270 nan 0.000 0.438 325 E N 0.870 121.083 120.200 0.022 0.000 2.077 325 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 325 E C 1.759 178.376 176.600 0.028 0.000 0.989 325 E CA 0.933 57.339 56.400 0.010 0.000 0.800 325 E CB 0.020 29.709 29.700 -0.018 0.000 0.746 325 E HN 0.336 nan 8.360 nan 0.000 0.452 326 E N 0.301 120.530 120.200 0.049 0.000 2.150 326 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 326 E C 2.026 178.675 176.600 0.082 0.000 0.985 326 E CA 0.574 57.023 56.400 0.082 0.000 0.814 326 E CB 0.045 29.826 29.700 0.134 0.000 0.752 326 E HN 0.265 nan 8.360 nan 0.000 0.466 327 I N 1.200 121.810 120.570 0.066 0.000 2.202 327 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 327 I C 2.228 178.369 176.117 0.039 0.000 1.091 327 I CA 1.017 62.346 61.300 0.049 0.000 1.368 327 I CB -0.118 37.900 38.000 0.030 0.000 1.058 327 I HN 0.053 nan 8.210 nan 0.000 0.410 328 E N 0.452 120.671 120.200 0.031 0.000 2.106 328 E HA -0.256 4.094 4.350 -0.001 0.000 0.192 328 E C 2.206 178.822 176.600 0.026 0.000 0.984 328 E CA 0.971 57.385 56.400 0.023 0.000 0.806 328 E CB -0.211 29.499 29.700 0.016 0.000 0.750 328 E HN 0.443 nan 8.360 nan 0.000 0.458 329 R N 0.821 121.341 120.500 0.033 0.000 2.062 329 R HA -0.071 4.269 4.340 -0.001 0.000 0.229 329 R C 2.254 178.580 176.300 0.043 0.000 1.128 329 R CA 1.000 57.120 56.100 0.033 0.000 0.960 329 R CB 0.119 30.440 30.300 0.035 0.000 0.855 329 R HN -0.025 nan 8.270 nan 0.000 0.432 330 V N 0.494 120.447 119.914 0.065 0.000 2.599 330 V HA 0.107 4.227 4.120 -0.001 0.000 0.245 330 V C 1.126 177.270 176.094 0.083 0.000 1.046 330 V CA 0.918 63.271 62.300 0.088 0.000 1.065 330 V CB 0.097 32.002 31.823 0.136 0.000 0.703 330 V HN 0.162 nan 8.190 nan 0.000 0.464 331 I N -0.620 119.992 120.570 0.070 0.000 2.603 331 I HA 0.590 4.760 4.170 -0.001 0.000 0.300 331 I C 0.934 177.072 176.117 0.035 0.000 1.017 331 I CA -0.300 61.034 61.300 0.056 0.000 1.098 331 I CB 1.717 39.748 38.000 0.051 0.000 1.279 331 I HN 0.164 nan 8.210 nan 0.000 0.437 332 G N 2.456 111.272 108.800 0.026 0.000 2.504 332 G HA2 0.197 4.156 3.960 -0.001 0.000 0.257 332 G HA3 0.197 4.156 3.960 -0.001 0.000 0.257 332 G C 0.589 175.492 174.900 0.005 0.000 1.451 332 G CA -0.221 44.888 45.100 0.015 0.000 1.059 332 G HN 0.649 nan 8.290 nan 0.000 0.550 333 R N -1.039 119.459 120.500 -0.003 0.000 2.210 333 R HA 0.076 4.415 4.340 -0.001 0.000 0.203 333 R C 2.168 178.457 176.300 -0.018 0.000 1.010 333 R CA 0.551 56.642 56.100 -0.016 0.000 1.008 333 R CB -0.125 30.163 30.300 -0.020 0.000 0.923 333 R HN 0.572 nan 8.270 nan 0.000 0.469 334 N N 0.515 119.210 118.700 -0.008 0.000 2.073 334 N HA -0.122 4.618 4.740 -0.001 0.000 0.190 334 N C 0.402 175.909 175.510 -0.005 0.000 1.075 334 N CA 1.098 54.144 53.050 -0.007 0.000 0.866 334 N CB -0.256 38.231 38.487 -0.001 0.000 1.051 334 N HN 0.130 nan 8.380 nan 0.000 0.437 335 R N 0.738 121.241 120.500 0.005 0.000 2.919 335 R HA 0.229 4.568 4.340 -0.001 0.000 0.284 335 R C -0.063 176.244 176.300 0.011 0.000 1.104 335 R CA -0.219 55.887 56.100 0.011 0.000 1.207 335 R CB 0.091 30.404 30.300 0.021 0.000 1.162 335 R HN 0.308 nan 8.270 nan 0.000 0.561 336 S N 0.032 115.743 115.700 0.018 0.000 2.651 336 S HA 0.534 5.003 4.470 -0.001 0.000 0.291 336 S C -2.397 172.223 174.600 0.034 0.000 1.141 336 S CA -1.568 56.644 58.200 0.019 0.000 1.027 336 S CB 1.670 64.883 63.200 0.023 0.000 1.043 336 S HN 0.564 nan 8.310 nan 0.000 0.530 337 P HA 0.415 nan 4.420 nan 0.000 0.273 337 P C -0.458 176.897 177.300 0.091 0.000 1.250 337 P CA -0.504 62.624 63.100 0.047 0.000 0.793 337 P CB 0.226 31.904 31.700 -0.037 0.000 1.011 338 C N -0.717 118.678 119.300 0.158 0.000 3.314 338 C HA 0.432 4.891 4.460 -0.001 0.000 0.344 338 C C 1.275 176.394 174.990 0.215 0.000 1.461 338 C CA -0.675 58.435 59.018 0.154 0.000 1.249 338 C CB 0.089 27.886 27.740 0.095 0.000 1.632 338 C HN 0.347 nan 8.230 nan 0.000 0.452 339 M N 0.620 120.279 119.600 0.098 0.000 2.254 339 M HA -0.028 4.452 4.480 -0.001 0.000 0.265 339 M C 2.068 178.302 176.300 -0.110 0.000 1.066 339 M CA 1.497 56.781 55.300 -0.027 0.000 1.123 339 M CB -1.461 31.093 32.600 -0.078 0.000 1.388 339 M HN 0.883 nan 8.290 nan 0.000 0.425 340 Q N 0.399 120.174 119.800 -0.043 0.000 2.234 340 Q HA -0.187 4.153 4.340 -0.001 0.000 0.206 340 Q C 1.021 176.953 176.000 -0.115 0.000 0.980 340 Q CA 1.075 56.831 55.803 -0.079 0.000 0.869 340 Q CB -0.008 28.726 28.738 -0.006 0.000 0.912 340 Q HN 0.479 nan 8.270 nan 0.000 0.436 341 D N -0.415 119.994 120.400 0.015 0.000 2.350 341 D HA -0.125 4.514 4.640 -0.001 0.000 0.216 341 D C 1.548 177.864 176.300 0.026 0.000 0.968 341 D CA 0.653 54.709 54.000 0.094 0.000 0.894 341 D CB -0.065 40.883 40.800 0.247 0.000 0.909 341 D HN 0.211 nan 8.370 nan 0.000 0.520 342 R N 0.830 121.194 120.500 -0.226 0.000 2.093 342 R HA -0.090 4.249 4.340 -0.001 0.000 0.224 342 R C 2.190 178.297 176.300 -0.321 0.000 1.101 342 R CA 1.284 57.105 56.100 -0.464 0.000 0.979 342 R CB 0.050 29.630 30.300 -1.201 0.000 0.877 342 R HN 0.126 nan 8.270 nan 0.000 0.441 343 S N -0.034 115.437 115.700 -0.383 0.000 2.400 343 S HA -0.161 4.308 4.470 -0.001 0.000 0.232 343 S C 1.155 175.637 174.600 -0.195 0.000 1.025 343 S CA 1.053 59.051 58.200 -0.335 0.000 0.993 343 S CB -0.404 62.554 63.200 -0.403 0.000 0.808 343 S HN 0.478 nan 8.310 nan 0.000 0.478 344 H N 0.347 119.421 119.070 0.007 0.000 2.524 344 H HA 0.456 5.011 4.556 -0.001 0.000 0.280 344 H C -0.032 175.344 175.328 0.079 0.000 1.018 344 H CA 0.056 56.130 56.048 0.044 0.000 1.165 344 H CB -0.312 29.477 29.762 0.046 0.000 1.411 344 H HN 0.506 nan 8.280 nan 0.000 0.569 345 M N 0.909 120.600 119.600 0.152 0.000 2.693 345 M HA 0.213 4.693 4.480 -0.001 0.000 0.224 345 M C -2.064 174.346 176.300 0.183 0.000 1.149 345 M CA -1.544 53.872 55.300 0.193 0.000 0.622 345 M CB 2.105 34.861 32.600 0.261 0.000 1.443 345 M HN -0.146 nan 8.290 nan 0.000 0.431 346 P HA -0.168 nan 4.420 nan 0.000 0.215 346 P C 1.224 178.687 177.300 0.272 0.000 1.157 346 P CA 1.234 64.470 63.100 0.226 0.000 0.863 346 P CB -0.004 31.844 31.700 0.246 0.000 0.787 347 Y N 0.592 120.982 120.300 0.150 0.000 2.151 347 Y HA -0.246 4.303 4.550 -0.001 0.000 0.284 347 Y C 2.169 178.146 175.900 0.129 0.000 1.166 347 Y CA 2.235 60.404 58.100 0.116 0.000 1.163 347 Y CB -1.137 37.373 38.460 0.083 0.000 0.974 347 Y HN -0.061 nan 8.280 nan 0.000 0.511 348 T N -0.797 113.898 114.554 0.235 0.000 2.896 348 T HA -0.142 4.208 4.350 -0.001 0.000 0.263 348 T C 1.477 176.275 174.700 0.165 0.000 1.050 348 T CA 1.298 63.513 62.100 0.192 0.000 1.140 348 T CB -0.334 68.686 68.868 0.253 0.000 0.877 348 T HN 0.298 nan 8.240 nan 0.000 0.457 349 D N 1.164 121.662 120.400 0.164 0.000 2.178 349 D HA 0.005 4.644 4.640 -0.001 0.000 0.201 349 D C 2.141 178.574 176.300 0.222 0.000 0.980 349 D CA 1.002 55.057 54.000 0.092 0.000 0.842 349 D CB -0.158 40.530 40.800 -0.187 0.000 0.948 349 D HN 0.385 nan 8.370 nan 0.000 0.472 350 A N -0.236 122.697 122.820 0.190 0.000 1.874 350 A HA -0.047 4.272 4.320 -0.001 0.000 0.214 350 A C 2.553 180.107 177.584 -0.051 0.000 1.189 350 A CA 1.062 53.169 52.037 0.116 0.000 0.615 350 A CB -0.740 18.244 19.000 -0.026 0.000 0.830 350 A HN 0.141 nan 8.150 nan 0.000 0.443 351 V N -0.141 119.676 119.914 -0.162 0.000 2.282 351 V HA -0.278 3.841 4.120 -0.001 0.000 0.249 351 V C 2.600 178.728 176.094 0.056 0.000 1.057 351 V CA 2.239 64.491 62.300 -0.081 0.000 1.032 351 V CB -0.787 31.015 31.823 -0.033 0.000 0.645 351 V HN 0.367 nan 8.190 nan 0.000 0.447 352 V N -0.836 119.110 119.914 0.052 0.000 2.295 352 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 352 V C 2.394 178.465 176.094 -0.038 0.000 1.049 352 V CA 2.130 64.451 62.300 0.036 0.000 1.024 352 V CB -0.863 30.979 31.823 0.031 0.000 0.648 352 V HN 0.617 nan 8.190 nan 0.000 0.447 353 H N -0.416 118.545 119.070 -0.181 0.000 2.352 353 H HA -0.190 4.366 4.556 -0.001 0.000 0.299 353 H C 2.422 177.567 175.328 -0.304 0.000 1.097 353 H CA 2.159 57.893 56.048 -0.524 0.000 1.311 353 H CB 0.139 29.187 29.762 -1.190 0.000 1.377 353 H HN 0.473 nan 8.280 nan 0.000 0.504 354 E N 0.627 120.808 120.200 -0.033 0.000 2.230 354 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 354 E C 2.301 179.071 176.600 0.284 0.000 0.987 354 E CA 0.328 56.823 56.400 0.158 0.000 0.841 354 E CB -0.081 29.619 29.700 -0.000 0.000 0.783 354 E HN 0.076 nan 8.360 nan 0.000 0.481 355 V N 0.986 121.089 119.914 0.315 0.000 2.295 355 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 355 V C 2.360 178.550 176.094 0.160 0.000 1.049 355 V CA 2.238 64.706 62.300 0.280 0.000 1.024 355 V CB -0.553 31.373 31.823 0.172 0.000 0.648 355 V HN 0.365 nan 8.190 nan 0.000 0.447 356 Q N -0.661 119.216 119.800 0.127 0.000 2.124 356 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 356 Q C 2.513 178.527 176.000 0.023 0.000 0.977 356 Q CA 1.510 57.333 55.803 0.033 0.000 0.850 356 Q CB -0.209 28.532 28.738 0.005 0.000 0.901 356 Q HN 0.522 nan 8.270 nan 0.000 0.429 357 R N -0.078 120.516 120.500 0.157 0.000 2.062 357 R HA -0.154 4.186 4.340 -0.001 0.000 0.226 357 R C 2.141 178.535 176.300 0.157 0.000 1.125 357 R CA 1.078 57.246 56.100 0.114 0.000 0.966 357 R CB -0.352 30.043 30.300 0.159 0.000 0.861 357 R HN 0.290 nan 8.270 nan 0.000 0.433 358 Y N 2.206 122.542 120.300 0.059 0.000 2.097 358 Y HA -0.247 4.302 4.550 -0.001 0.000 0.282 358 Y C 2.169 178.136 175.900 0.112 0.000 1.152 358 Y CA 2.370 60.520 58.100 0.085 0.000 1.136 358 Y CB -0.254 38.279 38.460 0.122 0.000 0.975 358 Y HN 0.196 nan 8.280 nan 0.000 0.498 359 I N -1.544 118.947 120.570 -0.132 0.000 2.676 359 I HA -0.061 4.109 4.170 -0.001 0.000 0.259 359 I C 0.524 176.514 176.117 -0.212 0.000 1.194 359 I CA 1.318 62.394 61.300 -0.374 0.000 1.473 359 I CB -0.739 36.957 38.000 -0.507 0.000 1.096 359 I HN 0.238 nan 8.210 nan 0.000 0.443 360 D N 1.119 121.422 120.400 -0.162 0.000 2.802 360 D HA -0.205 4.434 4.640 -0.001 0.000 0.229 360 D C 0.534 176.757 176.300 -0.128 0.000 1.203 360 D CA 0.337 54.222 54.000 -0.191 0.000 0.712 360 D CB -0.659 39.934 40.800 -0.345 0.000 0.973 360 D HN 0.322 nan 8.370 nan 0.000 0.407 361 L N 0.561 121.726 121.223 -0.097 0.000 2.291 361 L HA 0.143 4.482 4.340 -0.001 0.000 0.214 361 L C 1.212 178.071 176.870 -0.019 0.000 1.120 361 L CA 1.230 56.052 54.840 -0.030 0.000 0.799 361 L CB 0.014 42.060 42.059 -0.021 0.000 0.925 361 L HN 0.517 nan 8.230 nan 0.000 0.446 362 L N -0.128 121.059 121.223 -0.059 0.000 2.495 362 L HA 0.241 4.581 4.340 -0.001 0.000 0.248 362 L C -1.555 175.275 176.870 -0.066 0.000 1.229 362 L CA -1.133 53.685 54.840 -0.038 0.000 0.942 362 L CB 0.922 42.945 42.059 -0.059 0.000 1.242 362 L HN -0.081 nan 8.230 nan 0.000 0.484 363 P HA -0.141 nan 4.420 nan 0.000 0.218 363 P C 0.981 178.228 177.300 -0.088 0.000 1.146 363 P CA 1.276 64.341 63.100 -0.060 0.000 0.813 363 P CB 0.131 31.840 31.700 0.015 0.000 0.778 364 T N -5.109 109.364 114.554 -0.136 0.000 3.483 364 T HA 0.415 4.765 4.350 -0.001 0.000 0.258 364 T C 0.836 175.401 174.700 -0.225 0.000 1.013 364 T CA 0.122 62.076 62.100 -0.242 0.000 1.078 364 T CB -0.706 67.872 68.868 -0.482 0.000 1.111 364 T HN 0.117 nan 8.240 nan 0.000 0.538 365 S N 1.864 117.480 115.700 -0.139 0.000 4.080 365 S HA -0.248 4.222 4.470 -0.001 0.000 0.538 365 S C 0.216 174.769 174.600 -0.078 0.000 0.923 365 S CA 0.723 58.871 58.200 -0.087 0.000 3.397 365 S CB -1.089 62.080 63.200 -0.051 0.000 2.351 365 S HN 0.565 nan 8.310 nan 0.000 0.498 366 L N 2.357 123.554 121.223 -0.043 0.000 2.341 366 L HA 0.688 5.027 4.340 -0.001 0.000 0.267 366 L C -2.510 174.336 176.870 -0.041 0.000 1.009 366 L CA -2.208 52.602 54.840 -0.050 0.000 0.819 366 L CB 1.293 43.294 42.059 -0.096 0.000 1.323 366 L HN 0.359 nan 8.230 nan 0.000 0.425 367 P HA 0.186 nan 4.420 nan 0.000 0.271 367 P C -0.690 176.521 177.300 -0.148 0.000 1.220 367 P CA 0.050 63.077 63.100 -0.122 0.000 0.768 367 P CB 0.378 31.941 31.700 -0.229 0.000 0.848 368 H N 1.051 119.986 119.070 -0.224 0.000 2.580 368 H HA 0.766 5.321 4.556 -0.001 0.000 0.324 368 H C -0.311 174.869 175.328 -0.245 0.000 1.436 368 H CA -0.758 55.163 56.048 -0.213 0.000 1.464 368 H CB 1.695 31.375 29.762 -0.137 0.000 1.752 368 H HN 0.455 nan 8.280 nan 0.000 0.726 369 A N 0.831 123.571 122.820 -0.133 0.000 2.555 369 A HA 0.338 4.658 4.320 -0.001 0.000 0.297 369 A C -0.663 176.770 177.584 -0.252 0.000 1.060 369 A CA -0.666 51.242 52.037 -0.215 0.000 0.710 369 A CB 0.481 19.332 19.000 -0.248 0.000 1.282 369 A HN 0.438 nan 8.150 nan 0.000 0.399 370 V N 0.558 120.277 119.914 -0.326 0.000 2.881 370 V HA 0.519 4.638 4.120 -0.001 0.000 0.303 370 V C 0.960 176.892 176.094 -0.270 0.000 1.070 370 V CA 0.791 62.839 62.300 -0.420 0.000 1.074 370 V CB 0.766 32.263 31.823 -0.543 0.000 1.012 370 V HN 0.899 nan 8.190 nan 0.000 0.482 371 T N 1.828 116.240 114.554 -0.236 0.000 3.043 371 T HA 0.162 4.512 4.350 -0.001 0.000 0.263 371 T C 0.446 175.079 174.700 -0.111 0.000 1.094 371 T CA 1.231 63.245 62.100 -0.142 0.000 1.127 371 T CB -0.409 68.403 68.868 -0.093 0.000 0.905 371 T HN 1.154 nan 8.240 nan 0.000 0.490 372 C N -0.520 118.703 119.300 -0.128 0.000 3.259 372 C HA 0.425 4.884 4.460 -0.001 0.000 0.344 372 C C -1.519 173.414 174.990 -0.095 0.000 1.401 372 C CA -1.948 57.017 59.018 -0.088 0.000 1.219 372 C CB 0.700 28.408 27.740 -0.053 0.000 1.521 372 C HN 0.188 nan 8.230 nan 0.000 0.455 373 D N 0.692 121.056 120.400 -0.059 0.000 2.493 373 D HA 0.424 5.064 4.640 -0.001 0.000 0.240 373 D C -0.629 175.654 176.300 -0.029 0.000 1.142 373 D CA 1.042 55.016 54.000 -0.042 0.000 0.872 373 D CB 1.063 41.851 40.800 -0.019 0.000 1.173 373 D HN 0.558 nan 8.370 nan 0.000 0.467 374 I N 1.478 122.038 120.570 -0.016 0.000 2.743 374 I HA 0.095 4.265 4.170 -0.001 0.000 0.292 374 I C -0.998 175.174 176.117 0.092 0.000 1.343 374 I CA -0.746 60.569 61.300 0.025 0.000 1.038 374 I CB 2.024 40.020 38.000 -0.007 0.000 1.311 374 I HN 0.095 nan 8.210 nan 0.000 0.426 375 K N 6.312 126.780 120.400 0.113 0.000 2.312 375 K HA 0.408 4.728 4.320 -0.001 0.000 0.287 375 K C -1.722 175.019 176.600 0.234 0.000 1.062 375 K CA -0.220 56.152 56.287 0.142 0.000 0.934 375 K CB 0.538 33.081 32.500 0.073 0.000 1.027 375 K HN 0.500 nan 8.250 nan 0.000 0.478 376 F N 5.076 125.106 119.950 0.133 0.000 2.507 376 F HA 0.354 4.880 4.527 -0.001 0.000 0.328 376 F C -0.220 175.687 175.800 0.178 0.000 1.136 376 F CA -0.618 57.484 58.000 0.171 0.000 0.930 376 F CB 0.913 40.068 39.000 0.258 0.000 1.166 376 F HN 0.626 nan 8.300 nan 0.000 0.436 377 R N 4.919 125.093 120.500 -0.543 0.000 3.405 377 R HA -0.353 3.986 4.340 -0.001 0.000 0.258 377 R C 0.157 176.281 176.300 -0.293 0.000 1.030 377 R CA 1.061 56.936 56.100 -0.375 0.000 0.691 377 R CB -2.097 28.032 30.300 -0.284 0.000 1.093 377 R HN 1.058 nan 8.270 nan 0.000 0.448 378 N N -1.049 117.522 118.700 -0.213 0.000 2.738 378 N HA -0.253 4.487 4.740 -0.001 0.000 0.249 378 N C -0.362 174.952 175.510 -0.327 0.000 1.047 378 N CA 1.060 53.971 53.050 -0.233 0.000 0.707 378 N CB -0.583 37.741 38.487 -0.272 0.000 0.937 378 N HN 0.607 nan 8.380 nan 0.000 0.545 379 Y N -0.001 120.344 120.300 0.074 0.000 2.423 379 Y HA 0.217 4.767 4.550 -0.001 0.000 0.257 379 Y C 0.583 176.535 175.900 0.087 0.000 1.087 379 Y CA -0.084 58.074 58.100 0.096 0.000 1.258 379 Y CB 0.586 39.131 38.460 0.142 0.000 1.237 379 Y HN 0.269 nan 8.280 nan 0.000 0.517 380 L N 1.660 123.015 121.223 0.220 0.000 3.010 380 L HA -0.238 4.101 4.340 -0.001 0.000 0.571 380 L C -1.797 175.146 176.870 0.121 0.000 1.001 380 L CA 0.386 55.310 54.840 0.140 0.000 1.301 380 L CB -0.672 41.446 42.059 0.099 0.000 1.494 380 L HN 0.160 nan 8.230 nan 0.000 0.722 381 I N 8.012 128.629 120.570 0.077 0.000 2.439 381 I HA 0.442 4.612 4.170 -0.001 0.000 0.283 381 I C -2.070 174.020 176.117 -0.045 0.000 1.023 381 I CA -1.710 59.595 61.300 0.009 0.000 1.100 381 I CB 1.809 39.798 38.000 -0.018 0.000 1.238 381 I HN 0.477 nan 8.210 nan 0.000 0.445 382 P HA 0.073 nan 4.420 nan 0.000 0.275 382 P C -0.613 176.632 177.300 -0.092 0.000 1.228 382 P CA -0.582 62.486 63.100 -0.053 0.000 0.786 382 P CB 0.767 32.448 31.700 -0.031 0.000 0.927 383 K N 1.556 121.903 120.400 -0.088 0.000 2.543 383 K HA 0.059 4.378 4.320 -0.001 0.000 0.279 383 K C 1.209 177.741 176.600 -0.113 0.000 1.001 383 K CA 1.405 57.628 56.287 -0.106 0.000 1.088 383 K CB -0.898 31.557 32.500 -0.076 0.000 0.863 383 K HN 0.817 nan 8.250 nan 0.000 0.488 384 G N 2.584 111.297 108.800 -0.145 0.000 2.184 384 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.264 384 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.264 384 G C 0.147 174.952 174.900 -0.158 0.000 0.975 384 G CA 0.486 45.498 45.100 -0.146 0.000 0.642 384 G HN 0.680 nan 8.290 nan 0.000 0.536 385 T N 2.303 116.759 114.554 -0.163 0.000 2.853 385 T HA 0.433 4.782 4.350 -0.001 0.000 0.298 385 T C 0.874 175.451 174.700 -0.205 0.000 0.978 385 T CA 0.847 62.847 62.100 -0.167 0.000 1.152 385 T CB 0.897 69.673 68.868 -0.153 0.000 0.914 385 T HN 0.268 nan 8.240 nan 0.000 0.539 386 T N 5.379 119.799 114.554 -0.224 0.000 2.901 386 T HA 0.263 4.613 4.350 -0.001 0.000 0.301 386 T C 0.314 174.877 174.700 -0.227 0.000 1.012 386 T CA -0.341 61.595 62.100 -0.274 0.000 1.135 386 T CB 0.082 68.713 68.868 -0.395 0.000 0.936 386 T HN 0.297 nan 8.240 nan 0.000 0.539 387 I N 3.993 124.448 120.570 -0.192 0.000 2.406 387 I HA 0.360 4.529 4.170 -0.001 0.000 0.290 387 I C -0.195 175.830 176.117 -0.153 0.000 0.999 387 I CA -0.768 60.446 61.300 -0.143 0.000 1.124 387 I CB 1.387 39.362 38.000 -0.043 0.000 1.289 387 I HN 0.483 nan 8.210 nan 0.000 0.441 388 L N 6.104 127.218 121.223 -0.181 0.000 2.262 388 L HA 0.418 4.757 4.340 -0.001 0.000 0.288 388 L C -0.160 176.583 176.870 -0.212 0.000 1.035 388 L CA -0.755 53.968 54.840 -0.195 0.000 0.820 388 L CB 1.280 43.224 42.059 -0.191 0.000 1.204 388 L HN 0.325 nan 8.230 nan 0.000 0.424 389 I N 2.387 122.821 120.570 -0.227 0.000 2.452 389 I HA -0.013 4.156 4.170 -0.001 0.000 0.287 389 I C 0.951 176.954 176.117 -0.189 0.000 1.079 389 I CA 0.346 61.498 61.300 -0.247 0.000 1.387 389 I CB 1.193 39.005 38.000 -0.314 0.000 1.404 389 I HN 0.496 nan 8.210 nan 0.000 0.522 390 S N 7.153 122.762 115.700 -0.151 0.000 2.681 390 S HA 0.257 4.726 4.470 -0.001 0.000 0.313 390 S C 1.350 175.863 174.600 -0.145 0.000 1.137 390 S CA -0.623 57.508 58.200 -0.114 0.000 1.045 390 S CB -0.155 63.017 63.200 -0.046 0.000 1.208 390 S HN 0.523 nan 8.310 nan 0.000 0.523 391 L N 3.609 124.749 121.223 -0.138 0.000 2.131 391 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 391 L C 2.589 179.385 176.870 -0.123 0.000 1.092 391 L CA 1.255 56.019 54.840 -0.128 0.000 0.759 391 L CB -1.133 40.845 42.059 -0.135 0.000 0.903 391 L HN 0.560 nan 8.230 nan 0.000 0.435 392 T N -0.486 113.980 114.554 -0.147 0.000 2.759 392 T HA -0.182 4.168 4.350 -0.001 0.000 0.269 392 T C 2.111 176.742 174.700 -0.115 0.000 1.042 392 T CA 1.719 63.699 62.100 -0.200 0.000 1.140 392 T CB -0.250 68.514 68.868 -0.172 0.000 0.864 392 T HN 0.576 nan 8.240 nan 0.000 0.455 393 S N 0.985 116.589 115.700 -0.160 0.000 2.402 393 S HA -0.046 4.423 4.470 -0.001 0.000 0.229 393 S C 2.115 176.724 174.600 0.015 0.000 1.021 393 S CA 0.720 58.787 58.200 -0.221 0.000 0.974 393 S CB -0.687 62.031 63.200 -0.804 0.000 0.800 393 S HN 0.338 nan 8.310 nan 0.000 0.484 394 V N 1.261 121.211 119.914 0.061 0.000 2.379 394 V HA 0.050 4.169 4.120 -0.001 0.000 0.243 394 V C 2.373 178.712 176.094 0.408 0.000 1.035 394 V CA 1.024 63.480 62.300 0.259 0.000 1.035 394 V CB -0.759 31.160 31.823 0.159 0.000 0.673 394 V HN 0.345 nan 8.190 nan 0.000 0.457 395 L N -0.423 120.937 121.223 0.227 0.000 2.275 395 L HA -0.065 4.275 4.340 -0.001 0.000 0.215 395 L C 1.834 178.876 176.870 0.288 0.000 1.119 395 L CA 1.837 56.799 54.840 0.202 0.000 0.790 395 L CB -0.942 41.143 42.059 0.043 0.000 0.919 395 L HN 0.463 nan 8.230 nan 0.000 0.443 396 H N -2.322 116.799 119.070 0.086 0.000 2.567 396 H HA 0.128 4.684 4.556 -0.001 0.000 0.267 396 H C -0.160 175.265 175.328 0.161 0.000 1.148 396 H CA -0.673 55.419 56.048 0.074 0.000 1.031 396 H CB 0.599 30.374 29.762 0.022 0.000 1.691 396 H HN 0.178 nan 8.280 nan 0.000 0.588 397 D N 0.824 121.438 120.400 0.357 0.000 2.581 397 D HA -0.116 4.524 4.640 -0.001 0.000 0.238 397 D C 1.173 177.545 176.300 0.119 0.000 1.145 397 D CA 0.425 54.563 54.000 0.229 0.000 0.866 397 D CB 0.514 41.429 40.800 0.192 0.000 1.151 397 D HN 0.278 nan 8.370 nan 0.000 0.500 398 N N 2.820 121.572 118.700 0.087 0.000 2.272 398 N HA -0.188 4.551 4.740 -0.001 0.000 0.185 398 N C 1.453 176.946 175.510 -0.028 0.000 1.014 398 N CA 0.873 53.952 53.050 0.048 0.000 0.870 398 N CB 0.148 38.669 38.487 0.056 0.000 0.975 398 N HN 0.376 nan 8.380 nan 0.000 0.433 399 K N 0.220 120.555 120.400 -0.109 0.000 2.190 399 K HA -0.026 4.294 4.320 -0.001 0.000 0.202 399 K C 1.769 178.164 176.600 -0.341 0.000 1.045 399 K CA 0.595 56.776 56.287 -0.176 0.000 0.976 399 K CB 0.097 32.505 32.500 -0.152 0.000 0.849 399 K HN -0.048 nan 8.250 nan 0.000 0.468 400 E N -0.143 119.682 120.200 -0.625 0.000 2.106 400 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 400 E C -0.519 175.502 176.600 -0.966 0.000 0.984 400 E CA 1.066 56.848 56.400 -1.030 0.000 0.806 400 E CB 0.124 28.716 29.700 -1.845 0.000 0.750 400 E HN 0.231 nan 8.360 nan 0.000 0.458 401 F N -0.414 119.394 119.950 -0.237 0.000 2.451 401 F HA 0.344 4.870 4.527 -0.001 0.000 0.367 401 F C -1.945 173.869 175.800 0.024 0.000 1.100 401 F CA -2.405 55.518 58.000 -0.128 0.000 1.171 401 F CB 1.690 40.422 39.000 -0.447 0.000 1.405 401 F HN -0.077 nan 8.300 nan 0.000 0.482 402 P HA -0.177 nan 4.420 nan 0.000 0.217 402 P C -0.117 177.253 177.300 0.117 0.000 1.151 402 P CA 1.487 64.638 63.100 0.085 0.000 0.849 402 P CB 0.198 31.905 31.700 0.012 0.000 0.787 403 N N -1.272 117.551 118.700 0.205 0.000 2.976 403 N HA 0.166 4.905 4.740 -0.001 0.000 0.255 403 N C -2.200 173.393 175.510 0.137 0.000 1.312 403 N CA -1.247 51.888 53.050 0.141 0.000 0.897 403 N CB 1.037 39.589 38.487 0.108 0.000 1.184 403 N HN 0.155 nan 8.380 nan 0.000 0.497 404 P HA -0.023 nan 4.420 nan 0.000 0.223 404 P C 0.611 177.722 177.300 -0.314 0.000 1.151 404 P CA 1.047 64.047 63.100 -0.165 0.000 0.787 404 P CB 0.552 32.198 31.700 -0.091 0.000 0.788 405 E N -1.210 118.949 120.200 -0.070 0.000 2.444 405 E HA 0.164 4.514 4.350 -0.001 0.000 0.191 405 E C 0.368 177.123 176.600 0.259 0.000 1.041 405 E CA 0.095 56.517 56.400 0.035 0.000 0.883 405 E CB 0.074 29.832 29.700 0.096 0.000 1.024 405 E HN 0.289 nan 8.360 nan 0.000 0.470 406 M N 0.668 120.400 119.600 0.220 0.000 2.383 406 M HA 0.259 4.739 4.480 -0.001 0.000 0.325 406 M C -0.592 175.794 176.300 0.143 0.000 1.092 406 M CA -0.895 54.532 55.300 0.211 0.000 0.961 406 M CB 1.583 34.268 32.600 0.141 0.000 1.672 406 M HN -0.067 nan 8.290 nan 0.000 0.438 407 F N 3.497 123.285 119.950 -0.269 0.000 2.438 407 F HA 0.315 4.841 4.527 -0.001 0.000 0.360 407 F C -0.544 175.090 175.800 -0.277 0.000 1.118 407 F CA 0.060 57.780 58.000 -0.468 0.000 1.164 407 F CB 0.194 38.705 39.000 -0.814 0.000 1.131 407 F HN 0.477 nan 8.300 nan 0.000 0.527 408 D N 8.239 128.257 120.400 -0.637 0.000 2.470 408 D HA 0.308 4.948 4.640 -0.001 0.000 0.233 408 D C -2.339 173.672 176.300 -0.482 0.000 1.372 408 D CA -1.846 51.829 54.000 -0.542 0.000 0.994 408 D CB 1.982 42.600 40.800 -0.304 0.000 1.377 408 D HN 0.135 nan 8.370 nan 0.000 0.586 409 P HA -0.157 nan 4.420 nan 0.000 0.218 409 P C 1.008 178.079 177.300 -0.381 0.000 1.146 409 P CA 0.939 63.728 63.100 -0.519 0.000 0.813 409 P CB 0.074 31.326 31.700 -0.745 0.000 0.778 410 H N -1.904 117.051 119.070 -0.191 0.000 2.518 410 H HA -0.109 4.446 4.556 -0.001 0.000 0.289 410 H C 1.800 177.000 175.328 -0.213 0.000 1.051 410 H CA 0.941 56.888 56.048 -0.170 0.000 1.280 410 H CB -0.751 28.906 29.762 -0.174 0.000 1.380 410 H HN 0.370 nan 8.280 nan 0.000 0.566 411 H N -0.481 118.525 119.070 -0.105 0.000 2.460 411 H HA -0.123 4.433 4.556 -0.001 0.000 0.297 411 H C 0.757 175.780 175.328 -0.509 0.000 1.103 411 H CA 1.008 56.922 56.048 -0.225 0.000 1.292 411 H CB -0.104 29.547 29.762 -0.186 0.000 1.376 411 H HN 0.341 nan 8.280 nan 0.000 0.531 412 F N -0.252 119.657 119.950 -0.069 0.000 2.764 412 F HA 0.293 4.819 4.527 -0.001 0.000 0.310 412 F C 0.141 175.714 175.800 -0.379 0.000 1.124 412 F CA -0.069 57.743 58.000 -0.313 0.000 1.252 412 F CB 0.699 39.468 39.000 -0.385 0.000 1.010 412 F HN -0.172 nan 8.300 nan 0.000 0.518 413 L N 0.530 121.708 121.223 -0.074 0.000 2.342 413 L HA 0.434 4.773 4.340 -0.001 0.000 0.271 413 L C -0.336 176.522 176.870 -0.021 0.000 1.008 413 L CA -1.186 53.651 54.840 -0.006 0.000 0.818 413 L CB 1.563 43.717 42.059 0.158 0.000 1.296 413 L HN 0.021 nan 8.230 nan 0.000 0.427 414 D N 0.410 120.799 120.400 -0.018 0.000 2.447 414 D HA 0.015 4.654 4.640 -0.001 0.000 0.265 414 D C 0.913 177.210 176.300 -0.006 0.000 1.250 414 D CA -0.450 53.532 54.000 -0.030 0.000 1.046 414 D CB 0.410 41.191 40.800 -0.033 0.000 1.095 414 D HN 0.586 nan 8.370 nan 0.000 0.555 415 E N 0.043 120.225 120.200 -0.029 0.000 2.110 415 E HA -0.066 4.283 4.350 -0.001 0.000 0.193 415 E C 1.169 177.762 176.600 -0.012 0.000 0.988 415 E CA 1.025 57.403 56.400 -0.038 0.000 0.804 415 E CB -1.098 28.574 29.700 -0.047 0.000 0.745 415 E HN 0.489 nan 8.360 nan 0.000 0.458 416 G N 0.075 108.879 108.800 0.007 0.000 2.570 416 G HA2 0.278 4.237 3.960 -0.001 0.000 0.276 416 G HA3 0.278 4.237 3.960 -0.001 0.000 0.276 416 G C 0.790 175.728 174.900 0.063 0.000 1.346 416 G CA -0.091 45.026 45.100 0.028 0.000 1.034 416 G HN 0.274 nan 8.290 nan 0.000 0.512 417 G N -1.087 107.764 108.800 0.085 0.000 3.210 417 G HA2 0.094 4.054 3.960 -0.001 0.000 0.220 417 G HA3 0.094 4.054 3.960 -0.001 0.000 0.220 417 G C 0.426 175.417 174.900 0.152 0.000 1.200 417 G CA -0.405 44.779 45.100 0.140 0.000 0.834 417 G HN 0.571 nan 8.290 nan 0.000 0.524 418 N N -0.237 118.531 118.700 0.113 0.000 2.513 418 N HA 0.367 5.106 4.740 -0.001 0.000 0.274 418 N C -0.775 174.814 175.510 0.132 0.000 1.189 418 N CA -0.688 52.438 53.050 0.127 0.000 0.975 418 N CB 1.183 39.724 38.487 0.091 0.000 1.157 418 N HN 0.121 nan 8.380 nan 0.000 0.465 419 F N 1.389 121.362 119.950 0.037 0.000 2.443 419 F HA 0.172 4.698 4.527 -0.001 0.000 0.353 419 F C 0.372 176.173 175.800 0.002 0.000 1.101 419 F CA -0.147 57.861 58.000 0.013 0.000 1.226 419 F CB 0.573 39.559 39.000 -0.024 0.000 1.140 419 F HN 0.278 nan 8.300 nan 0.000 0.557 420 K N 7.786 127.641 120.400 -0.909 0.000 2.521 420 K HA 0.231 4.551 4.320 -0.001 0.000 0.248 420 K C -0.718 175.458 176.600 -0.706 0.000 0.978 420 K CA -0.825 55.120 56.287 -0.570 0.000 0.947 420 K CB 0.647 32.946 32.500 -0.335 0.000 1.165 420 K HN 0.742 nan 8.250 nan 0.000 0.445 421 K N 1.486 121.676 120.400 -0.350 0.000 2.336 421 K HA 0.124 4.444 4.320 -0.001 0.000 0.262 421 K C -0.428 176.174 176.600 0.004 0.000 0.992 421 K CA -0.418 55.828 56.287 -0.068 0.000 0.927 421 K CB 1.247 33.834 32.500 0.145 0.000 0.956 421 K HN 0.279 nan 8.250 nan 0.000 0.495 422 S N 0.030 115.851 115.700 0.202 0.000 2.538 422 S HA 0.163 4.632 4.470 -0.001 0.000 0.288 422 S C 0.342 175.165 174.600 0.371 0.000 1.108 422 S CA -1.031 57.313 58.200 0.241 0.000 0.971 422 S CB 1.239 64.602 63.200 0.271 0.000 1.041 422 S HN 0.801 nan 8.310 nan 0.000 0.483 423 K N 2.888 123.454 120.400 0.276 0.000 2.504 423 K HA -0.036 4.284 4.320 -0.001 0.000 0.195 423 K C 0.179 176.962 176.600 0.304 0.000 1.036 423 K CA 1.086 57.529 56.287 0.260 0.000 0.984 423 K CB -0.288 32.297 32.500 0.143 0.000 0.788 423 K HN 0.736 nan 8.250 nan 0.000 0.488 424 Y N 0.324 120.767 120.300 0.240 0.000 2.471 424 Y HA 0.130 4.680 4.550 -0.001 0.000 0.286 424 Y C 0.033 176.267 175.900 0.556 0.000 1.188 424 Y CA -0.803 57.514 58.100 0.362 0.000 1.286 424 Y CB 0.143 38.762 38.460 0.265 0.000 1.072 424 Y HN 0.010 nan 8.280 nan 0.000 0.517 425 F N 1.644 121.914 119.950 0.534 0.000 2.377 425 F HA 0.371 4.898 4.527 -0.001 0.000 0.360 425 F C 0.112 176.103 175.800 0.318 0.000 1.147 425 F CA -0.482 57.798 58.000 0.466 0.000 1.170 425 F CB 0.099 39.430 39.000 0.552 0.000 1.339 425 F HN -0.036 nan 8.300 nan 0.000 0.552 426 M N 8.079 127.609 119.600 -0.117 0.000 3.002 426 M HA 0.181 4.660 4.480 -0.001 0.000 0.398 426 M C -1.745 174.391 176.300 -0.273 0.000 1.366 426 M CA -1.018 54.211 55.300 -0.119 0.000 0.824 426 M CB 0.733 33.328 32.600 -0.007 0.000 1.414 426 M HN 0.233 nan 8.290 nan 0.000 0.501 427 P HA -0.030 nan 4.420 nan 0.000 0.233 427 P C 0.500 177.461 177.300 -0.566 0.000 1.167 427 P CA 1.100 63.852 63.100 -0.580 0.000 0.770 427 P CB -0.068 31.152 31.700 -0.802 0.000 0.837 428 F N -0.724 119.108 119.950 -0.197 0.000 2.641 428 F HA 0.258 4.785 4.527 -0.001 0.000 0.302 428 F C 1.561 177.319 175.800 -0.070 0.000 1.098 428 F CA -0.017 57.920 58.000 -0.105 0.000 1.318 428 F CB -0.105 38.850 39.000 -0.073 0.000 1.035 428 F HN -0.097 nan 8.300 nan 0.000 0.551 429 S N 0.502 116.216 115.700 0.024 0.000 3.486 429 S HA 0.011 4.481 4.470 -0.001 0.000 0.632 429 S C -0.371 174.250 174.600 0.036 0.000 2.553 429 S CA 0.127 58.331 58.200 0.006 0.000 2.974 429 S CB -1.072 62.145 63.200 0.029 0.000 0.320 429 S HN 1.160 nan 8.310 nan 0.000 1.613 430 A N -0.298 122.533 122.820 0.018 0.000 2.597 430 A HA 0.789 5.108 4.320 -0.001 0.000 0.292 430 A C 0.704 178.296 177.584 0.014 0.000 1.057 430 A CA 0.899 52.944 52.037 0.014 0.000 0.674 430 A CB 0.401 19.383 19.000 -0.030 0.000 1.278 430 A HN 2.973 nan 8.150 nan 0.000 0.416 431 G N 0.812 109.630 108.800 0.030 0.000 2.584 431 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.229 431 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.229 431 G C 0.520 175.482 174.900 0.104 0.000 1.320 431 G CA 0.290 45.419 45.100 0.049 0.000 0.891 431 G HN 1.091 nan 8.290 nan 0.000 0.573 432 K N 0.195 120.684 120.400 0.148 0.000 2.442 432 K HA 0.013 4.332 4.320 -0.001 0.000 0.198 432 K C 1.966 178.761 176.600 0.326 0.000 1.042 432 K CA 0.881 57.304 56.287 0.227 0.000 0.958 432 K CB 0.003 32.675 32.500 0.288 0.000 0.766 432 K HN 0.265 nan 8.250 nan 0.000 0.474 433 R N 0.758 121.409 120.500 0.251 0.000 2.509 433 R HA 0.224 4.564 4.340 -0.001 0.000 0.300 433 R C 0.429 176.821 176.300 0.153 0.000 0.985 433 R CA -0.276 55.950 56.100 0.211 0.000 1.092 433 R CB 0.074 30.381 30.300 0.012 0.000 1.237 433 R HN 0.185 nan 8.270 nan 0.000 0.546 434 I N 1.322 121.975 120.570 0.139 0.000 2.880 434 I HA -0.163 4.007 4.170 -0.001 0.000 0.296 434 I C 0.761 176.932 176.117 0.090 0.000 1.220 434 I CA 0.224 61.588 61.300 0.106 0.000 1.435 434 I CB 0.618 38.666 38.000 0.080 0.000 1.339 434 I HN 0.185 nan 8.210 nan 0.000 0.583 435 C N 7.187 126.551 119.300 0.106 0.000 2.211 435 C HA -0.075 4.385 4.460 -0.001 0.000 0.393 435 C C 1.848 176.844 174.990 0.009 0.000 1.531 435 C CA 0.003 59.074 59.018 0.088 0.000 1.465 435 C CB -0.542 27.328 27.740 0.216 0.000 2.534 435 C HN 0.725 nan 8.230 nan 0.000 0.592 436 V N 5.910 125.829 119.914 0.008 0.000 2.759 436 V HA 0.008 4.127 4.120 -0.001 0.000 0.256 436 V C 2.121 178.173 176.094 -0.070 0.000 1.080 436 V CA 2.301 64.589 62.300 -0.020 0.000 1.101 436 V CB -0.519 31.305 31.823 0.002 0.000 0.698 436 V HN 1.090 nan 8.190 nan 0.000 0.477 437 G N -1.156 107.597 108.800 -0.078 0.000 3.707 437 G HA2 0.092 4.052 3.960 -0.001 0.000 0.286 437 G HA3 0.092 4.052 3.960 -0.001 0.000 0.286 437 G C 0.989 175.752 174.900 -0.228 0.000 1.112 437 G CA 0.021 45.051 45.100 -0.117 0.000 0.861 437 G HN 0.468 nan 8.290 nan 0.000 0.534 438 E N 0.749 120.717 120.200 -0.387 0.000 2.033 438 E HA -0.210 4.139 4.350 -0.001 0.000 0.199 438 E C 2.676 178.935 176.600 -0.569 0.000 1.011 438 E CA 1.426 57.307 56.400 -0.864 0.000 0.815 438 E CB -0.032 29.244 29.700 -0.707 0.000 0.755 438 E HN 0.354 nan 8.360 nan 0.000 0.451 439 A N 0.839 123.462 122.820 -0.327 0.000 1.902 439 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 439 A C 2.130 179.602 177.584 -0.187 0.000 1.181 439 A CA 1.450 53.353 52.037 -0.225 0.000 0.623 439 A CB -0.677 18.224 19.000 -0.165 0.000 0.818 439 A HN 0.386 nan 8.150 nan 0.000 0.443 440 L N -0.168 120.953 121.223 -0.171 0.000 2.017 440 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 440 L C 2.665 179.460 176.870 -0.126 0.000 1.073 440 L CA 2.292 57.050 54.840 -0.136 0.000 0.745 440 L CB -1.039 40.947 42.059 -0.120 0.000 0.894 440 L HN 0.338 nan 8.230 nan 0.000 0.432 441 A N -0.402 122.361 122.820 -0.096 0.000 1.908 441 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 441 A C 2.351 179.926 177.584 -0.016 0.000 1.181 441 A CA 1.763 53.794 52.037 -0.010 0.000 0.627 441 A CB -1.663 17.449 19.000 0.185 0.000 0.818 441 A HN 0.563 nan 8.150 nan 0.000 0.445 442 G N -0.746 108.016 108.800 -0.063 0.000 2.418 442 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 442 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 442 G C 1.648 176.515 174.900 -0.055 0.000 1.158 442 G CA 1.205 46.273 45.100 -0.054 0.000 0.771 442 G HN 0.475 nan 8.290 nan 0.000 0.545 443 M N 0.159 119.701 119.600 -0.096 0.000 2.117 443 M HA -0.049 4.431 4.480 -0.001 0.000 0.262 443 M C 2.513 178.709 176.300 -0.174 0.000 1.065 443 M CA 1.426 56.676 55.300 -0.082 0.000 1.114 443 M CB -0.383 32.153 32.600 -0.107 0.000 1.361 443 M HN 0.321 nan 8.290 nan 0.000 0.408 444 E N 0.418 120.428 120.200 -0.317 0.000 2.072 444 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 444 E C 2.085 178.290 176.600 -0.659 0.000 0.985 444 E CA 1.002 56.931 56.400 -0.785 0.000 0.801 444 E CB -0.117 29.176 29.700 -0.678 0.000 0.750 444 E HN 0.479 nan 8.360 nan 0.000 0.452 445 L N 0.117 121.203 121.223 -0.229 0.000 2.005 445 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 445 L C 2.452 179.329 176.870 0.012 0.000 1.072 445 L CA 1.113 55.922 54.840 -0.053 0.000 0.744 445 L CB -0.409 41.669 42.059 0.032 0.000 0.895 445 L HN 0.122 nan 8.230 nan 0.000 0.433 446 F N 0.569 120.460 119.950 -0.098 0.000 2.095 446 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 446 F C 2.204 177.998 175.800 -0.010 0.000 1.104 446 F CA 1.647 59.616 58.000 -0.052 0.000 1.232 446 F CB -0.018 38.935 39.000 -0.077 0.000 0.987 446 F HN -0.123 nan 8.300 nan 0.000 0.475 447 L N -1.147 120.039 121.223 -0.061 0.000 2.179 447 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 447 L C 2.274 179.226 176.870 0.136 0.000 1.096 447 L CA 0.409 55.224 54.840 -0.041 0.000 0.779 447 L CB -0.709 41.393 42.059 0.073 0.000 0.922 447 L HN 0.117 nan 8.230 nan 0.000 0.443 448 F N 0.035 119.976 119.950 -0.016 0.000 2.234 448 F HA -0.054 4.473 4.527 -0.001 0.000 0.296 448 F C 2.269 178.073 175.800 0.008 0.000 1.089 448 F CA 0.614 58.620 58.000 0.010 0.000 1.343 448 F CB -0.968 38.054 39.000 0.037 0.000 1.040 448 F HN -0.040 nan 8.300 nan 0.000 0.498 449 L N -0.218 121.102 121.223 0.162 0.000 2.044 449 L HA -0.180 4.159 4.340 -0.001 0.000 0.205 449 L C 2.588 179.478 176.870 0.033 0.000 1.075 449 L CA 1.913 56.816 54.840 0.104 0.000 0.747 449 L CB -1.195 40.908 42.059 0.075 0.000 0.903 449 L HN 0.216 nan 8.230 nan 0.000 0.435 450 T N -3.915 110.569 114.554 -0.117 0.000 2.746 450 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 450 T C 2.025 176.695 174.700 -0.050 0.000 1.039 450 T CA 1.433 63.438 62.100 -0.158 0.000 1.142 450 T CB -0.442 68.176 68.868 -0.416 0.000 0.866 450 T HN 0.147 nan 8.240 nan 0.000 0.444 451 S N 1.551 117.245 115.700 -0.011 0.000 2.370 451 S HA 0.036 4.505 4.470 -0.001 0.000 0.226 451 S C 1.999 176.649 174.600 0.084 0.000 1.033 451 S CA 1.280 59.502 58.200 0.036 0.000 1.011 451 S CB -0.526 62.719 63.200 0.074 0.000 0.852 451 S HN 0.492 nan 8.310 nan 0.000 0.457 452 I N 1.033 121.700 120.570 0.160 0.000 2.252 452 I HA -0.153 4.017 4.170 -0.001 0.000 0.245 452 I C 1.902 178.199 176.117 0.300 0.000 1.102 452 I CA 1.151 62.637 61.300 0.310 0.000 1.385 452 I CB -0.265 37.924 38.000 0.315 0.000 1.064 452 I HN 0.224 nan 8.210 nan 0.000 0.414 453 L N 0.012 121.341 121.223 0.177 0.000 2.313 453 L HA -0.135 4.205 4.340 -0.001 0.000 0.214 453 L C 2.562 179.474 176.870 0.070 0.000 1.119 453 L CA 0.683 55.610 54.840 0.144 0.000 0.809 453 L CB -0.451 41.676 42.059 0.113 0.000 0.933 453 L HN 0.340 nan 8.230 nan 0.000 0.449 454 Q N 0.324 120.138 119.800 0.023 0.000 2.167 454 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 454 Q C 1.518 177.459 176.000 -0.097 0.000 0.970 454 Q CA 1.332 57.120 55.803 -0.026 0.000 0.855 454 Q CB 0.215 28.931 28.738 -0.036 0.000 0.911 454 Q HN 0.554 nan 8.270 nan 0.000 0.438 455 N N -1.425 117.161 118.700 -0.190 0.000 2.348 455 N HA 0.120 4.860 4.740 -0.001 0.000 0.183 455 N C -0.719 174.345 175.510 -0.743 0.000 1.094 455 N CA 0.279 53.007 53.050 -0.536 0.000 0.885 455 N CB 0.744 38.758 38.487 -0.788 0.000 1.065 455 N HN 0.015 nan 8.380 nan 0.000 0.472 456 F N 0.431 120.440 119.950 0.098 0.000 2.613 456 F HA 0.414 4.940 4.527 -0.001 0.000 0.314 456 F C -0.106 175.751 175.800 0.095 0.000 1.075 456 F CA -1.135 56.940 58.000 0.125 0.000 0.945 456 F CB 1.017 40.163 39.000 0.244 0.000 1.310 456 F HN -0.300 nan 8.300 nan 0.000 0.467 457 N N 1.890 120.752 118.700 0.270 0.000 2.443 457 N HA 0.517 5.256 4.740 -0.001 0.000 0.295 457 N C -1.239 174.324 175.510 0.089 0.000 1.076 457 N CA -0.519 52.619 53.050 0.148 0.000 0.919 457 N CB 2.056 40.597 38.487 0.091 0.000 1.176 457 N HN 0.467 nan 8.380 nan 0.000 0.487 458 L N 1.333 122.559 121.223 0.005 0.000 2.260 458 L HA 0.394 4.734 4.340 -0.001 0.000 0.289 458 L C 0.600 177.399 176.870 -0.119 0.000 1.057 458 L CA -0.453 54.299 54.840 -0.146 0.000 0.811 458 L CB 0.646 42.611 42.059 -0.156 0.000 1.184 458 L HN 0.285 nan 8.230 nan 0.000 0.429 459 K N 2.368 122.681 120.400 -0.146 0.000 2.235 459 K HA 0.354 4.674 4.320 -0.001 0.000 0.266 459 K C -0.225 176.310 176.600 -0.108 0.000 0.980 459 K CA -0.335 55.896 56.287 -0.093 0.000 0.849 459 K CB 1.699 34.166 32.500 -0.055 0.000 1.098 459 K HN 0.566 nan 8.250 nan 0.000 0.445 460 S N 3.518 119.169 115.700 -0.081 0.000 2.601 460 S HA 0.232 4.701 4.470 -0.001 0.000 0.271 460 S C 0.953 175.526 174.600 -0.046 0.000 1.305 460 S CA -0.695 57.464 58.200 -0.069 0.000 1.022 460 S CB 0.435 63.592 63.200 -0.071 0.000 0.940 460 S HN 0.629 nan 8.310 nan 0.000 0.525 461 L N 2.876 124.080 121.223 -0.033 0.000 2.575 461 L HA 0.504 4.843 4.340 -0.001 0.000 0.228 461 L C 1.347 178.212 176.870 -0.008 0.000 1.075 461 L CA -0.060 54.770 54.840 -0.017 0.000 0.867 461 L CB -0.274 41.780 42.059 -0.009 0.000 1.097 461 L HN 0.496 nan 8.230 nan 0.000 0.485 462 V N 1.170 121.078 119.914 -0.010 0.000 3.444 462 V HA 0.121 4.241 4.120 -0.001 0.000 0.308 462 V C -0.432 175.653 176.094 -0.016 0.000 1.371 462 V CA 0.297 62.595 62.300 -0.004 0.000 1.141 462 V CB -1.067 30.761 31.823 0.008 0.000 1.037 462 V HN 0.820 nan 8.190 nan 0.000 0.433 463 D N -0.013 120.372 120.400 -0.025 0.000 6.041 463 D HA -0.137 4.502 4.640 -0.001 0.000 0.239 463 D C -1.454 174.820 176.300 -0.043 0.000 1.667 463 D CA 0.449 54.432 54.000 -0.029 0.000 1.478 463 D CB -0.066 40.724 40.800 -0.016 0.000 0.683 463 D HN 0.219 nan 8.370 nan 0.000 0.375 464 P HA -0.307 nan 4.420 nan 0.000 0.218 464 P C 1.503 178.755 177.300 -0.080 0.000 1.165 464 P CA 1.555 64.602 63.100 -0.089 0.000 0.922 464 P CB 0.058 31.708 31.700 -0.084 0.000 0.794 465 K N -0.701 119.669 120.400 -0.049 0.000 2.059 465 K HA -0.186 4.134 4.320 -0.001 0.000 0.212 465 K C 1.970 178.555 176.600 -0.026 0.000 1.050 465 K CA 1.359 57.627 56.287 -0.031 0.000 0.927 465 K CB -1.053 31.439 32.500 -0.013 0.000 0.714 465 K HN 0.228 nan 8.250 nan 0.000 0.447 466 N N 1.092 119.779 118.700 -0.022 0.000 2.028 466 N HA -0.125 4.614 4.740 -0.001 0.000 0.194 466 N C 0.824 176.324 175.510 -0.016 0.000 1.050 466 N CA 0.650 53.693 53.050 -0.011 0.000 0.848 466 N CB -0.472 38.012 38.487 -0.005 0.000 1.038 466 N HN 0.164 nan 8.380 nan 0.000 0.423 467 L N 1.324 122.528 121.223 -0.031 0.000 2.593 467 L HA 0.061 4.400 4.340 -0.001 0.000 0.287 467 L C 0.357 177.208 176.870 -0.031 0.000 1.243 467 L CA 0.355 55.175 54.840 -0.033 0.000 0.890 467 L CB 0.206 42.228 42.059 -0.062 0.000 1.134 467 L HN 0.087 nan 8.230 nan 0.000 0.502 468 D N 2.321 122.719 120.400 -0.003 0.000 2.177 468 D HA 0.183 4.822 4.640 -0.001 0.000 0.247 468 D C 0.298 176.619 176.300 0.035 0.000 1.063 468 D CA 0.116 54.133 54.000 0.028 0.000 0.867 468 D CB 1.843 42.671 40.800 0.046 0.000 1.168 468 D HN 0.861 nan 8.370 nan 0.000 0.445 469 T N -0.399 114.211 114.554 0.093 0.000 3.132 469 T HA 0.141 4.490 4.350 -0.001 0.000 0.274 469 T C 0.286 175.177 174.700 0.319 0.000 1.011 469 T CA -0.374 61.832 62.100 0.178 0.000 0.899 469 T CB -0.193 68.782 68.868 0.178 0.000 1.089 469 T HN 0.261 nan 8.240 nan 0.000 0.543 470 T N 5.031 119.716 114.554 0.218 0.000 2.814 470 T HA 0.352 4.701 4.350 -0.001 0.000 0.297 470 T C -2.538 172.273 174.700 0.185 0.000 0.956 470 T CA -0.866 61.355 62.100 0.201 0.000 1.123 470 T CB 0.676 69.626 68.868 0.137 0.000 0.902 470 T HN 0.177 nan 8.240 nan 0.000 0.528 471 P HA 0.053 nan 4.420 nan 0.000 0.263 471 P C -0.533 176.830 177.300 0.106 0.000 1.175 471 P CA -0.207 63.011 63.100 0.196 0.000 0.761 471 P CB 0.318 32.098 31.700 0.133 0.000 0.794 472 V N 5.184 125.146 119.914 0.081 0.000 2.389 472 V HA 0.105 4.225 4.120 -0.001 0.000 0.264 472 V C 0.348 176.474 176.094 0.054 0.000 1.049 472 V CA -0.082 62.250 62.300 0.055 0.000 0.932 472 V CB 0.867 32.714 31.823 0.040 0.000 1.011 472 V HN 0.221 nan 8.190 nan 0.000 0.475 473 V N 5.118 125.059 119.914 0.045 0.000 2.459 473 V HA 0.508 4.627 4.120 -0.001 0.000 0.295 473 V C -0.249 175.858 176.094 0.022 0.000 1.029 473 V CA -0.753 61.571 62.300 0.040 0.000 0.874 473 V CB 1.804 33.652 31.823 0.042 0.000 0.985 473 V HN 0.942 nan 8.190 nan 0.000 0.438 474 N N 3.343 122.051 118.700 0.012 0.000 2.607 474 N HA 0.597 5.336 4.740 -0.001 0.000 0.271 474 N C 0.467 175.938 175.510 -0.065 0.000 1.142 474 N CA 0.381 53.420 53.050 -0.019 0.000 0.810 474 N CB 1.831 40.312 38.487 -0.010 0.000 1.306 474 N HN 1.081 nan 8.380 nan 0.000 0.536 475 G N 1.371 110.102 108.800 -0.114 0.000 2.652 475 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.278 475 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.278 475 G C -0.015 174.785 174.900 -0.168 0.000 1.263 475 G CA 0.060 44.977 45.100 -0.305 0.000 0.966 475 G HN 0.456 nan 8.290 nan 0.000 0.544 476 F N 2.765 122.725 119.950 0.017 0.000 2.850 476 F HA 0.686 5.212 4.527 -0.001 0.000 0.306 476 F C 0.862 176.671 175.800 0.016 0.000 1.162 476 F CA 0.116 58.126 58.000 0.016 0.000 1.327 476 F CB 0.881 39.892 39.000 0.018 0.000 0.953 476 F HN 0.717 nan 8.300 nan 0.000 0.507 477 A N 0.311 123.210 122.820 0.132 0.000 2.446 477 A HA 0.656 4.975 4.320 -0.001 0.000 0.282 477 A C -0.482 177.146 177.584 0.073 0.000 1.102 477 A CA -0.453 51.642 52.037 0.095 0.000 0.737 477 A CB 0.828 19.874 19.000 0.077 0.000 1.212 477 A HN 0.092 nan 8.150 nan 0.000 0.434 478 S N 0.406 116.152 115.700 0.077 0.000 2.617 478 S HA 0.800 5.269 4.470 -0.001 0.000 0.283 478 S C 0.007 174.676 174.600 0.115 0.000 1.189 478 S CA -0.269 57.984 58.200 0.089 0.000 1.036 478 S CB 1.555 64.807 63.200 0.087 0.000 1.014 478 S HN 1.708 nan 8.310 nan 0.000 0.522 479 V N -0.648 119.337 119.914 0.118 0.000 3.048 479 V HA 0.676 4.795 4.120 -0.001 0.000 0.303 479 V C -3.024 173.054 176.094 -0.027 0.000 1.214 479 V CA -2.597 59.751 62.300 0.080 0.000 0.984 479 V CB 1.534 33.384 31.823 0.045 0.000 1.054 479 V HN 0.629 nan 8.190 nan 0.000 0.430 480 P HA 0.391 nan 4.420 nan 0.000 0.272 480 P C -2.676 174.512 177.300 -0.187 0.000 1.240 480 P CA -1.146 61.576 63.100 -0.630 0.000 0.791 480 P CB -0.117 30.961 31.700 -1.036 0.000 0.978 481 P HA 0.179 nan 4.420 nan 0.000 0.276 481 P C -0.491 176.882 177.300 0.123 0.000 1.252 481 P CA -0.362 62.762 63.100 0.039 0.000 0.802 481 P CB 0.431 32.160 31.700 0.048 0.000 1.035 482 F N 2.723 122.691 119.950 0.031 0.000 2.484 482 F HA 0.325 4.851 4.527 -0.001 0.000 0.360 482 F C -0.387 175.482 175.800 0.115 0.000 1.101 482 F CA 0.242 58.257 58.000 0.026 0.000 1.251 482 F CB 0.153 39.141 39.000 -0.020 0.000 1.132 482 F HN 0.383 nan 8.300 nan 0.000 0.570 483 Y N 2.295 121.967 120.300 -1.047 0.000 2.655 483 Y HA 0.648 5.198 4.550 -0.001 0.000 0.336 483 Y C -1.655 173.679 175.900 -0.943 0.000 1.154 483 Y CA -1.375 56.227 58.100 -0.830 0.000 1.055 483 Y CB 1.019 39.251 38.460 -0.381 0.000 1.295 483 Y HN 0.606 nan 8.280 nan 0.000 0.465 484 Q N 2.088 121.613 119.800 -0.458 0.000 2.458 484 Q HA 0.829 5.168 4.340 -0.001 0.000 0.282 484 Q C -1.446 174.504 176.000 -0.084 0.000 1.106 484 Q CA -1.308 54.290 55.803 -0.341 0.000 0.814 484 Q CB 3.578 32.212 28.738 -0.174 0.000 1.425 484 Q HN 0.819 nan 8.270 nan 0.000 0.437 485 L N -2.822 118.323 121.223 -0.131 0.000 2.775 485 L HA 0.766 5.105 4.340 -0.001 0.000 0.263 485 L C -1.592 175.131 176.870 -0.244 0.000 1.017 485 L CA -1.032 53.703 54.840 -0.174 0.000 0.891 485 L CB 1.631 43.558 42.059 -0.220 0.000 1.482 485 L HN 0.689 nan 8.230 nan 0.000 0.410 486 C N 0.707 119.849 119.300 -0.264 0.000 2.376 486 C HA 0.665 5.125 4.460 -0.001 0.000 0.335 486 C C -0.345 174.437 174.990 -0.346 0.000 1.229 486 C CA -0.303 58.605 59.018 -0.182 0.000 1.867 486 C CB 0.637 28.337 27.740 -0.066 0.000 2.319 486 C HN 0.561 nan 8.230 nan 0.000 0.515 487 F N 2.784 122.653 119.950 -0.134 0.000 2.303 487 F HA 0.420 4.947 4.527 -0.001 0.000 0.368 487 F C 0.276 176.070 175.800 -0.009 0.000 1.105 487 F CA -0.426 57.438 58.000 -0.227 0.000 1.153 487 F CB 0.057 38.605 39.000 -0.754 0.000 1.362 487 F HN 0.324 nan 8.300 nan 0.000 0.511 488 I N 6.008 126.712 120.570 0.222 0.000 2.352 488 I HA 0.257 4.427 4.170 -0.001 0.000 0.290 488 I C -2.116 174.226 176.117 0.375 0.000 1.036 488 I CA -2.230 59.218 61.300 0.247 0.000 1.336 488 I CB 0.358 38.435 38.000 0.128 0.000 1.407 488 I HN 0.266 nan 8.210 nan 0.000 0.497 489 P HA 0.096 nan 4.420 nan 0.000 0.271 489 P C -0.707 176.638 177.300 0.075 0.000 1.218 489 P CA -0.408 62.806 63.100 0.189 0.000 0.780 489 P CB 0.443 32.223 31.700 0.132 0.000 0.901 490 V N -1.197 118.710 119.914 -0.011 0.000 2.686 490 V HA 0.750 4.870 4.120 -0.001 0.000 0.295 490 V C 0.184 176.277 176.094 -0.002 0.000 1.055 490 V CA 0.226 62.525 62.300 -0.001 0.000 1.050 490 V CB -0.507 31.300 31.823 -0.027 0.000 0.984 490 V HN 0.958 nan 8.190 nan 0.000 0.482 491 H N 0.000 119.075 119.070 0.009 0.000 2.539 491 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 491 H CA 0.000 nan 56.048 nan 0.000 1.023 491 H CB 0.000 nan 29.762 nan 0.000 1.292 491 H HN 0.000 nan 8.280 nan 0.000 0.496