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 1fte_1_A DATA FIRST_RESID 1003 DATA SEQUENCE MIVGHGIDIE ELASIESAVT RHEGFAKRVL TALEMERFTS LKGRRQIEYL DATA SEQUENCE AGRWSAKEAF SKAMGTGISK LGFQDLEVLN NERGAPYFSQ APFSGKIWLS DATA SEQUENCE ISHTDQFVTA SVILEE 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 1003 M HA 0.000 nan 4.480 nan 0.000 0.227 1003 M C 0.000 176.345 176.300 0.076 0.000 1.140 1003 M CA 0.000 55.333 55.300 0.056 0.000 0.988 1003 M CB 0.000 32.629 32.600 0.049 0.000 1.302 1004 I N 5.444 126.043 120.570 0.048 0.000 2.471 1004 I HA 0.166 4.336 4.170 0.001 0.000 0.286 1004 I C 1.100 177.241 176.117 0.040 0.000 1.079 1004 I CA -0.203 61.126 61.300 0.047 0.000 1.398 1004 I CB 1.168 39.170 38.000 0.003 0.000 1.403 1004 I HN 0.667 nan 8.210 nan 0.000 0.530 1005 V N 2.436 122.376 119.914 0.043 0.000 3.346 1005 V HA 0.661 4.781 4.120 0.001 0.000 0.309 1005 V C 0.332 176.383 176.094 -0.072 0.000 1.457 1005 V CA 0.100 62.407 62.300 0.013 0.000 1.069 1005 V CB 0.132 32.003 31.823 0.080 0.000 0.944 1005 V HN 0.889 nan 8.190 nan 0.000 0.449 1006 G N -0.224 108.527 108.800 -0.081 0.000 2.443 1006 G HA2 0.487 4.447 3.960 0.001 0.000 0.303 1006 G HA3 0.487 4.447 3.960 0.001 0.000 0.303 1006 G C -2.104 172.770 174.900 -0.044 0.000 1.613 1006 G CA -0.445 44.575 45.100 -0.133 0.000 0.879 1006 G HN 0.778 nan 8.290 nan 0.000 0.632 1007 H N -0.226 118.755 119.070 -0.148 0.000 2.947 1007 H HA 0.778 5.335 4.556 0.001 0.000 0.354 1007 H C -0.129 175.138 175.328 -0.101 0.000 1.085 1007 H CA 0.265 56.252 56.048 -0.103 0.000 1.253 1007 H CB 1.948 31.676 29.762 -0.057 0.000 1.757 1007 H HN 1.137 nan 8.280 nan 0.000 0.523 1008 G N 4.173 112.683 108.800 -0.483 0.000 2.706 1008 G HA2 0.555 4.516 3.960 0.001 0.000 0.297 1008 G HA3 0.555 4.516 3.960 0.001 0.000 0.297 1008 G C -1.243 173.448 174.900 -0.348 0.000 1.403 1008 G CA -0.631 44.222 45.100 -0.412 0.000 0.954 1008 G HN 0.816 nan 8.290 nan 0.000 0.500 1009 I N -1.476 118.947 120.570 -0.245 0.000 3.145 1009 I HA 0.896 5.066 4.170 0.001 0.000 0.313 1009 I C -1.740 174.362 176.117 -0.024 0.000 1.122 1009 I CA -1.057 60.181 61.300 -0.102 0.000 0.987 1009 I CB 3.008 40.959 38.000 -0.083 0.000 1.236 1009 I HN 0.467 nan 8.210 nan 0.000 0.453 1010 D N 2.394 122.816 120.400 0.036 0.000 2.769 1010 D HA 0.448 5.089 4.640 0.001 0.000 0.219 1010 D C -2.053 174.319 176.300 0.121 0.000 1.245 1010 D CA -0.309 53.742 54.000 0.086 0.000 0.801 1010 D CB 3.392 44.258 40.800 0.111 0.000 1.598 1010 D HN 0.780 nan 8.370 nan 0.000 0.485 1011 I N 1.543 122.198 120.570 0.142 0.000 2.608 1011 I HA 0.415 4.586 4.170 0.001 0.000 0.295 1011 I C -1.397 174.857 176.117 0.229 0.000 1.049 1011 I CA -0.428 60.968 61.300 0.161 0.000 1.063 1011 I CB 1.771 39.820 38.000 0.082 0.000 1.248 1011 I HN 0.199 nan 8.210 nan 0.000 0.424 1012 E N 5.981 126.348 120.200 0.277 0.000 2.275 1012 E HA 0.241 4.591 4.350 0.001 0.000 0.270 1012 E C -1.446 175.323 176.600 0.282 0.000 0.882 1012 E CA -0.590 55.960 56.400 0.249 0.000 0.758 1012 E CB 2.275 32.093 29.700 0.197 0.000 1.195 1012 E HN 0.596 nan 8.360 nan 0.000 0.419 1013 E N 3.529 123.845 120.200 0.193 0.000 2.257 1013 E HA 0.090 4.440 4.350 0.001 0.000 0.278 1013 E C 0.957 177.449 176.600 -0.180 0.000 1.049 1013 E CA -0.126 56.208 56.400 -0.110 0.000 0.876 1013 E CB 0.591 30.249 29.700 -0.070 0.000 1.035 1013 E HN 0.487 nan 8.360 nan 0.000 0.419 1014 L N 4.059 125.129 121.223 -0.255 0.000 2.081 1014 L HA -0.272 4.068 4.340 0.001 0.000 0.212 1014 L C 2.366 179.135 176.870 -0.168 0.000 1.080 1014 L CA 1.454 56.194 54.840 -0.168 0.000 0.754 1014 L CB -0.515 41.451 42.059 -0.155 0.000 0.893 1014 L HN 0.697 nan 8.230 nan 0.000 0.433 1015 A N -0.656 122.046 122.820 -0.197 0.000 1.978 1015 A HA -0.220 4.100 4.320 0.001 0.000 0.220 1015 A C 2.503 179.993 177.584 -0.158 0.000 1.170 1015 A CA 2.185 54.127 52.037 -0.157 0.000 0.636 1015 A CB -0.555 18.356 19.000 -0.149 0.000 0.810 1015 A HN 0.419 nan 8.150 nan 0.000 0.448 1016 S N -0.121 115.479 115.700 -0.166 0.000 2.356 1016 S HA -0.101 4.369 4.470 0.001 0.000 0.223 1016 S C 1.801 176.231 174.600 -0.284 0.000 1.032 1016 S CA 1.361 59.446 58.200 -0.191 0.000 1.005 1016 S CB -0.325 62.776 63.200 -0.164 0.000 0.867 1016 S HN 0.499 nan 8.310 nan 0.000 0.449 1017 I N 1.765 122.167 120.570 -0.281 0.000 2.252 1017 I HA -0.113 4.057 4.170 0.001 0.000 0.245 1017 I C 2.548 178.509 176.117 -0.260 0.000 1.102 1017 I CA 1.276 62.384 61.300 -0.320 0.000 1.385 1017 I CB -1.275 36.618 38.000 -0.179 0.000 1.064 1017 I HN 0.408 nan 8.210 nan 0.000 0.414 1018 E N 0.557 120.655 120.200 -0.170 0.000 2.077 1018 E HA -0.229 4.121 4.350 0.001 0.000 0.193 1018 E C 2.379 178.882 176.600 -0.162 0.000 0.989 1018 E CA 1.599 57.927 56.400 -0.120 0.000 0.800 1018 E CB 0.083 29.727 29.700 -0.093 0.000 0.746 1018 E HN 0.292 nan 8.360 nan 0.000 0.452 1019 S N -0.446 115.138 115.700 -0.193 0.000 2.399 1019 S HA -0.128 4.342 4.470 0.001 0.000 0.231 1019 S C 1.927 176.363 174.600 -0.273 0.000 1.022 1019 S CA 1.178 59.259 58.200 -0.199 0.000 0.983 1019 S CB -0.160 62.935 63.200 -0.175 0.000 0.803 1019 S HN 0.402 nan 8.310 nan 0.000 0.480 1020 A N 0.508 123.079 122.820 -0.416 0.000 1.929 1020 A HA 0.095 4.416 4.320 0.001 0.000 0.216 1020 A C 2.283 179.561 177.584 -0.510 0.000 1.176 1020 A CA 1.400 53.070 52.037 -0.612 0.000 0.628 1020 A CB -0.752 17.489 19.000 -1.266 0.000 0.816 1020 A HN 0.441 nan 8.150 nan 0.000 0.444 1021 V N -0.235 119.456 119.914 -0.373 0.000 2.307 1021 V HA -0.204 3.917 4.120 0.001 0.000 0.245 1021 V C 2.746 178.812 176.094 -0.046 0.000 1.045 1021 V CA 2.438 64.695 62.300 -0.072 0.000 1.024 1021 V CB -1.270 30.587 31.823 0.057 0.000 0.651 1021 V HN 0.586 nan 8.190 nan 0.000 0.449 1022 T N 0.255 114.751 114.554 -0.096 0.000 2.652 1022 T HA -0.234 4.117 4.350 0.001 0.000 0.267 1022 T C 1.996 176.619 174.700 -0.127 0.000 1.039 1022 T CA 1.776 63.824 62.100 -0.086 0.000 1.153 1022 T CB -0.290 68.519 68.868 -0.097 0.000 0.863 1022 T HN 0.451 nan 8.240 nan 0.000 0.428 1023 R N 0.181 120.543 120.500 -0.231 0.000 2.148 1023 R HA 0.016 4.357 4.340 0.001 0.000 0.223 1023 R C 0.262 176.250 176.300 -0.519 0.000 1.088 1023 R CA 0.809 56.671 56.100 -0.396 0.000 0.985 1023 R CB -0.012 29.959 30.300 -0.548 0.000 0.880 1023 R HN 0.473 nan 8.270 nan 0.000 0.451 1024 H N 0.227 119.281 119.070 -0.027 0.000 2.991 1024 H HA 0.161 4.717 4.556 0.001 0.000 0.304 1024 H C 0.132 175.511 175.328 0.086 0.000 1.040 1024 H CA -0.460 55.611 56.048 0.038 0.000 1.410 1024 H CB 1.241 31.047 29.762 0.073 0.000 1.529 1024 H HN 0.113 nan 8.280 nan 0.000 0.509 1025 E N 2.297 122.598 120.200 0.169 0.000 2.187 1025 E HA -0.132 4.218 4.350 0.001 0.000 0.199 1025 E C 1.484 178.180 176.600 0.159 0.000 1.004 1025 E CA 1.324 57.806 56.400 0.138 0.000 0.813 1025 E CB 0.249 30.007 29.700 0.097 0.000 0.736 1025 E HN 0.662 nan 8.360 nan 0.000 0.468 1026 G N -0.378 108.524 108.800 0.169 0.000 3.605 1026 G HA2 0.016 3.976 3.960 0.001 0.000 0.277 1026 G HA3 0.016 3.976 3.960 0.001 0.000 0.277 1026 G C 0.673 175.657 174.900 0.139 0.000 1.093 1026 G CA -0.509 44.668 45.100 0.128 0.000 0.821 1026 G HN 0.121 nan 8.290 nan 0.000 0.532 1027 F N 2.463 122.448 119.950 0.058 0.000 2.069 1027 F HA -0.065 4.462 4.527 0.001 0.000 0.298 1027 F C 2.577 178.382 175.800 0.009 0.000 1.113 1027 F CA 1.891 59.917 58.000 0.044 0.000 1.214 1027 F CB -0.174 38.864 39.000 0.064 0.000 0.978 1027 F HN 0.216 nan 8.300 nan 0.000 0.474 1028 A N 0.473 123.282 122.820 -0.017 0.000 1.908 1028 A HA -0.254 4.067 4.320 0.001 0.000 0.218 1028 A C 2.328 179.759 177.584 -0.255 0.000 1.181 1028 A CA 1.948 53.812 52.037 -0.288 0.000 0.627 1028 A CB -0.900 17.834 19.000 -0.443 0.000 0.818 1028 A HN 0.357 nan 8.150 nan 0.000 0.445 1029 K N 0.046 120.378 120.400 -0.112 0.000 2.097 1029 K HA -0.089 4.232 4.320 0.001 0.000 0.206 1029 K C 2.100 178.652 176.600 -0.081 0.000 1.049 1029 K CA 1.410 57.658 56.287 -0.065 0.000 0.933 1029 K CB -0.312 32.185 32.500 -0.004 0.000 0.717 1029 K HN 0.549 nan 8.250 nan 0.000 0.442 1030 R N -0.259 120.174 120.500 -0.112 0.000 2.119 1030 R HA -0.005 4.336 4.340 0.001 0.000 0.222 1030 R C 2.207 178.446 176.300 -0.101 0.000 1.088 1030 R CA 0.848 56.886 56.100 -0.104 0.000 0.984 1030 R CB 0.086 30.318 30.300 -0.113 0.000 0.884 1030 R HN -0.018 nan 8.270 nan 0.000 0.447 1031 V N 1.128 120.932 119.914 -0.184 0.000 2.725 1031 V HA 0.016 4.136 4.120 0.001 0.000 0.247 1031 V C 1.101 177.162 176.094 -0.056 0.000 1.058 1031 V CA 0.896 63.166 62.300 -0.050 0.000 1.080 1031 V CB -0.050 31.674 31.823 -0.165 0.000 0.713 1031 V HN 0.112 nan 8.190 nan 0.000 0.465 1032 L N 0.739 121.890 121.223 -0.119 0.000 2.322 1032 L HA 0.443 4.783 4.340 0.001 0.000 0.279 1032 L C 0.745 177.582 176.870 -0.055 0.000 1.036 1032 L CA -0.370 54.414 54.840 -0.093 0.000 0.807 1032 L CB 1.614 43.610 42.059 -0.105 0.000 1.226 1032 L HN 0.234 nan 8.230 nan 0.000 0.433 1033 T N -1.100 113.427 114.554 -0.045 0.000 2.732 1033 T HA 0.305 4.656 4.350 0.001 0.000 0.287 1033 T C 1.251 175.945 174.700 -0.010 0.000 0.993 1033 T CA 0.011 62.093 62.100 -0.031 0.000 0.966 1033 T CB 1.215 70.057 68.868 -0.044 0.000 1.047 1033 T HN 0.643 nan 8.240 nan 0.000 0.527 1034 A N 0.389 123.206 122.820 -0.006 0.000 1.883 1034 A HA 0.031 4.351 4.320 0.001 0.000 0.217 1034 A C 2.446 180.038 177.584 0.014 0.000 1.186 1034 A CA 1.626 53.667 52.037 0.007 0.000 0.624 1034 A CB -1.241 17.761 19.000 0.003 0.000 0.822 1034 A HN 0.820 nan 8.150 nan 0.000 0.444 1035 L N -0.893 120.333 121.223 0.005 0.000 1.989 1035 L HA -0.244 4.096 4.340 0.001 0.000 0.211 1035 L C 2.662 179.552 176.870 0.032 0.000 1.071 1035 L CA 1.977 56.822 54.840 0.009 0.000 0.749 1035 L CB -0.711 41.344 42.059 -0.005 0.000 0.890 1035 L HN 0.453 nan 8.230 nan 0.000 0.431 1036 E N -0.608 119.621 120.200 0.049 0.000 2.097 1036 E HA -0.305 4.045 4.350 0.001 0.000 0.196 1036 E C 2.103 178.797 176.600 0.156 0.000 1.000 1036 E CA 1.557 58.045 56.400 0.146 0.000 0.804 1036 E CB -0.178 29.588 29.700 0.111 0.000 0.740 1036 E HN 0.254 nan 8.360 nan 0.000 0.454 1037 M N 1.055 120.714 119.600 0.098 0.000 2.267 1037 M HA -0.174 4.307 4.480 0.001 0.000 0.263 1037 M C 1.462 177.846 176.300 0.140 0.000 1.063 1037 M CA 1.551 56.932 55.300 0.134 0.000 1.090 1037 M CB 0.012 32.658 32.600 0.077 0.000 1.392 1037 M HN 0.061 nan 8.290 nan 0.000 0.422 1038 E N -0.897 119.339 120.200 0.059 0.000 2.007 1038 E HA -0.251 4.100 4.350 0.001 0.000 0.194 1038 E C 2.143 178.718 176.600 -0.041 0.000 0.999 1038 E CA 1.443 57.852 56.400 0.014 0.000 0.811 1038 E CB -0.427 29.272 29.700 -0.002 0.000 0.762 1038 E HN 0.480 nan 8.360 nan 0.000 0.450 1039 R N 0.424 120.859 120.500 -0.107 0.000 2.103 1039 R HA -0.226 4.115 4.340 0.001 0.000 0.242 1039 R C 2.279 178.360 176.300 -0.366 0.000 1.142 1039 R CA 1.608 57.547 56.100 -0.269 0.000 0.960 1039 R CB -0.444 29.608 30.300 -0.413 0.000 0.858 1039 R HN 0.164 nan 8.270 nan 0.000 0.439 1040 F N 1.595 121.264 119.950 -0.467 0.000 2.043 1040 F HA -0.260 4.268 4.527 0.001 0.000 0.297 1040 F C 2.362 178.079 175.800 -0.138 0.000 1.121 1040 F CA 2.514 60.339 58.000 -0.290 0.000 1.199 1040 F CB -0.989 38.002 39.000 -0.015 0.000 0.968 1040 F HN 0.190 nan 8.300 nan 0.000 0.478 1041 T N -2.070 112.388 114.554 -0.159 0.000 2.881 1041 T HA -0.164 4.186 4.350 0.001 0.000 0.270 1041 T C 2.006 176.567 174.700 -0.230 0.000 1.068 1041 T CA 1.180 63.136 62.100 -0.241 0.000 1.131 1041 T CB -1.150 67.704 68.868 -0.023 0.000 0.871 1041 T HN 0.427 nan 8.240 nan 0.000 0.479 1042 S N 0.344 115.929 115.700 -0.192 0.000 2.603 1042 S HA 0.302 4.773 4.470 0.001 0.000 0.220 1042 S C 0.477 174.970 174.600 -0.178 0.000 0.967 1042 S CA -0.583 57.525 58.200 -0.154 0.000 0.920 1042 S CB -0.663 62.465 63.200 -0.120 0.000 0.773 1042 S HN 0.529 nan 8.310 nan 0.000 0.529 1043 L N 1.316 122.384 121.223 -0.257 0.000 2.322 1043 L HA 0.640 4.981 4.340 0.001 0.000 0.269 1043 L C -0.311 176.413 176.870 -0.243 0.000 1.012 1043 L CA -1.109 53.595 54.840 -0.226 0.000 0.815 1043 L CB 1.943 43.865 42.059 -0.228 0.000 1.295 1043 L HN 0.192 nan 8.230 nan 0.000 0.438 1044 K N -0.025 120.281 120.400 -0.158 0.000 2.395 1044 K HA 0.848 5.168 4.320 0.001 0.000 0.245 1044 K C 0.367 176.912 176.600 -0.091 0.000 1.017 1044 K CA -0.180 56.028 56.287 -0.132 0.000 0.852 1044 K CB 0.966 33.411 32.500 -0.092 0.000 1.311 1044 K HN 0.582 nan 8.250 nan 0.000 0.452 1045 G N 1.221 109.979 108.800 -0.071 0.000 2.582 1045 G HA2 -0.398 3.562 3.960 0.001 0.000 0.369 1045 G HA3 -0.398 3.562 3.960 0.001 0.000 0.369 1045 G C 0.716 175.600 174.900 -0.025 0.000 1.370 1045 G CA 1.090 46.166 45.100 -0.041 0.000 0.955 1045 G HN 0.774 nan 8.290 nan 0.000 0.525 1046 R N -0.321 120.169 120.500 -0.017 0.000 2.134 1046 R HA -0.168 4.172 4.340 0.001 0.000 0.248 1046 R C 2.862 179.159 176.300 -0.005 0.000 1.143 1046 R CA 1.997 58.091 56.100 -0.011 0.000 0.957 1046 R CB -0.381 29.914 30.300 -0.009 0.000 0.867 1046 R HN 0.533 nan 8.270 nan 0.000 0.441 1047 R N 0.602 121.098 120.500 -0.006 0.000 2.103 1047 R HA -0.213 4.128 4.340 0.001 0.000 0.242 1047 R C 2.434 178.760 176.300 0.043 0.000 1.142 1047 R CA 1.684 57.786 56.100 0.005 0.000 0.960 1047 R CB -0.343 29.956 30.300 -0.001 0.000 0.858 1047 R HN 0.435 nan 8.270 nan 0.000 0.439 1048 Q N 0.384 120.189 119.800 0.008 0.000 2.084 1048 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 1048 Q C 2.081 178.226 176.000 0.243 0.000 0.978 1048 Q CA 1.173 56.991 55.803 0.026 0.000 0.844 1048 Q CB 0.148 28.768 28.738 -0.196 0.000 0.898 1048 Q HN 0.244 nan 8.270 nan 0.000 0.426 1049 I N 0.969 121.630 120.570 0.153 0.000 2.252 1049 I HA -0.220 3.951 4.170 0.001 0.000 0.245 1049 I C 2.341 178.527 176.117 0.116 0.000 1.102 1049 I CA 1.347 62.743 61.300 0.159 0.000 1.385 1049 I CB -1.249 36.785 38.000 0.057 0.000 1.064 1049 I HN 0.319 nan 8.210 nan 0.000 0.414 1050 E N 1.000 121.226 120.200 0.043 0.000 2.110 1050 E HA -0.290 4.061 4.350 0.001 0.000 0.193 1050 E C 2.278 178.878 176.600 0.001 0.000 0.988 1050 E CA 1.474 57.841 56.400 -0.055 0.000 0.804 1050 E CB -0.684 28.883 29.700 -0.221 0.000 0.745 1050 E HN 0.511 nan 8.360 nan 0.000 0.458 1051 Y N 0.052 120.365 120.300 0.022 0.000 2.200 1051 Y HA -0.134 4.416 4.550 0.001 0.000 0.290 1051 Y C 2.035 177.998 175.900 0.106 0.000 1.137 1051 Y CA 1.798 59.938 58.100 0.068 0.000 1.163 1051 Y CB -0.353 38.182 38.460 0.124 0.000 0.988 1051 Y HN 0.240 nan 8.280 nan 0.000 0.518 1052 L N 0.659 122.030 121.223 0.246 0.000 2.093 1052 L HA -0.019 4.321 4.340 0.001 0.000 0.208 1052 L C 2.379 179.291 176.870 0.070 0.000 1.085 1052 L CA 2.075 56.991 54.840 0.128 0.000 0.755 1052 L CB -1.213 40.980 42.059 0.223 0.000 0.904 1052 L HN 0.252 nan 8.230 nan 0.000 0.435 1053 A N -0.436 122.428 122.820 0.074 0.000 1.898 1053 A HA -0.017 4.304 4.320 0.001 0.000 0.216 1053 A C 2.338 179.986 177.584 0.107 0.000 1.181 1053 A CA 1.421 53.508 52.037 0.084 0.000 0.620 1053 A CB -1.596 17.423 19.000 0.031 0.000 0.819 1053 A HN 0.515 nan 8.150 nan 0.000 0.442 1054 G N -0.651 108.144 108.800 -0.008 0.000 2.421 1054 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 1054 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 1054 G C 1.706 176.550 174.900 -0.092 0.000 1.171 1054 G CA 1.172 46.252 45.100 -0.034 0.000 0.775 1054 G HN 0.435 nan 8.290 nan 0.000 0.543 1055 R N -0.461 119.902 120.500 -0.229 0.000 2.081 1055 R HA -0.049 4.291 4.340 0.001 0.000 0.235 1055 R C 2.144 178.342 176.300 -0.170 0.000 1.131 1055 R CA 1.174 57.101 56.100 -0.289 0.000 0.960 1055 R CB -0.759 29.300 30.300 -0.402 0.000 0.856 1055 R HN 0.661 nan 8.270 nan 0.000 0.436 1056 W N 0.380 121.567 121.300 -0.189 0.000 2.358 1056 W HA -0.097 4.564 4.660 0.001 0.000 0.303 1056 W C 1.800 178.281 176.519 -0.064 0.000 1.208 1056 W CA 1.660 58.943 57.345 -0.102 0.000 1.274 1056 W CB -0.780 28.732 29.460 0.086 0.000 1.138 1056 W HN 0.125 nan 8.180 nan 0.000 0.515 1057 S N 0.825 116.702 115.700 0.294 0.000 2.356 1057 S HA -0.142 4.328 4.470 0.001 0.000 0.223 1057 S C 2.212 176.832 174.600 0.033 0.000 1.032 1057 S CA 2.222 60.552 58.200 0.216 0.000 1.005 1057 S CB -0.726 62.610 63.200 0.227 0.000 0.867 1057 S HN 0.314 nan 8.310 nan 0.000 0.449 1058 A N 1.386 124.196 122.820 -0.017 0.000 1.877 1058 A HA -0.117 4.204 4.320 0.001 0.000 0.216 1058 A C 2.092 179.722 177.584 0.078 0.000 1.186 1058 A CA 1.678 53.728 52.037 0.022 0.000 0.620 1058 A CB -0.569 18.343 19.000 -0.147 0.000 0.822 1058 A HN 0.606 nan 8.150 nan 0.000 0.443 1059 K N -0.823 119.455 120.400 -0.204 0.000 2.147 1059 K HA -0.169 4.152 4.320 0.001 0.000 0.205 1059 K C 2.056 178.468 176.600 -0.314 0.000 1.049 1059 K CA 1.461 57.524 56.287 -0.374 0.000 0.936 1059 K CB -0.061 31.772 32.500 -1.113 0.000 0.722 1059 K HN 0.489 nan 8.250 nan 0.000 0.446 1060 E N 1.128 121.131 120.200 -0.327 0.000 2.046 1060 E HA -0.091 4.259 4.350 0.001 0.000 0.190 1060 E C 1.807 178.388 176.600 -0.031 0.000 0.982 1060 E CA 1.359 57.667 56.400 -0.152 0.000 0.800 1060 E CB -0.146 29.451 29.700 -0.173 0.000 0.756 1060 E HN 0.257 nan 8.360 nan 0.000 0.449 1061 A N -0.046 122.778 122.820 0.006 0.000 1.902 1061 A HA -0.153 4.168 4.320 0.001 0.000 0.217 1061 A C 2.207 179.781 177.584 -0.016 0.000 1.181 1061 A CA 1.463 53.505 52.037 0.008 0.000 0.623 1061 A CB -0.975 18.059 19.000 0.056 0.000 0.818 1061 A HN 0.461 nan 8.150 nan 0.000 0.443 1062 F N 1.161 121.049 119.950 -0.103 0.000 2.134 1062 F HA -0.136 4.391 4.527 0.001 0.000 0.299 1062 F C 2.509 178.180 175.800 -0.214 0.000 1.097 1062 F CA 1.821 59.676 58.000 -0.241 0.000 1.264 1062 F CB -0.310 38.434 39.000 -0.428 0.000 1.001 1062 F HN 0.187 nan 8.300 nan 0.000 0.479 1063 S N 0.257 115.979 115.700 0.038 0.000 2.382 1063 S HA -0.183 4.287 4.470 0.001 0.000 0.228 1063 S C 1.895 176.410 174.600 -0.142 0.000 1.027 1063 S CA 1.458 59.650 58.200 -0.013 0.000 0.991 1063 S CB -0.245 63.008 63.200 0.089 0.000 0.823 1063 S HN 0.393 nan 8.310 nan 0.000 0.469 1064 K N 1.388 121.707 120.400 -0.134 0.000 2.025 1064 K HA 0.074 4.394 4.320 0.001 0.000 0.207 1064 K C 2.422 178.888 176.600 -0.223 0.000 1.049 1064 K CA 1.049 57.249 56.287 -0.145 0.000 0.933 1064 K CB -0.356 32.074 32.500 -0.117 0.000 0.714 1064 K HN 0.299 nan 8.250 nan 0.000 0.438 1065 A N 1.023 123.659 122.820 -0.306 0.000 1.986 1065 A HA -0.224 4.097 4.320 0.001 0.000 0.220 1065 A C 2.059 179.387 177.584 -0.427 0.000 1.171 1065 A CA 1.703 53.523 52.037 -0.360 0.000 0.640 1065 A CB -0.412 18.322 19.000 -0.443 0.000 0.811 1065 A HN 0.242 nan 8.150 nan 0.000 0.451 1066 M N -1.595 117.695 119.600 -0.518 0.000 2.562 1066 M HA 0.199 4.679 4.480 0.001 0.000 0.257 1066 M C 1.358 177.517 176.300 -0.235 0.000 1.099 1066 M CA 1.133 56.167 55.300 -0.444 0.000 1.099 1066 M CB -0.107 32.215 32.600 -0.464 0.000 1.427 1066 M HN 0.814 nan 8.290 nan 0.000 0.489 1067 G N -1.476 107.210 108.800 -0.190 0.000 2.175 1067 G HA2 -0.311 3.649 3.960 0.001 0.000 0.244 1067 G HA3 -0.311 3.649 3.960 0.001 0.000 0.244 1067 G C 0.988 175.838 174.900 -0.083 0.000 0.982 1067 G CA 0.727 45.757 45.100 -0.116 0.000 0.641 1067 G HN 0.365 nan 8.290 nan 0.000 0.527 1068 T N 0.160 114.662 114.554 -0.087 0.000 2.792 1068 T HA 0.170 4.521 4.350 0.001 0.000 0.268 1068 T C 2.484 177.163 174.700 -0.035 0.000 1.059 1068 T CA 3.157 65.228 62.100 -0.048 0.000 1.136 1068 T CB -0.650 68.200 68.868 -0.030 0.000 0.846 1068 T HN 2.489 nan 8.240 nan 0.000 0.489 1069 G N 0.557 109.332 108.800 -0.042 0.000 2.514 1069 G HA2 -0.321 3.640 3.960 0.001 0.000 0.265 1069 G HA3 -0.321 3.640 3.960 0.001 0.000 0.265 1069 G C 0.794 175.683 174.900 -0.017 0.000 1.150 1069 G CA 0.316 45.399 45.100 -0.028 0.000 0.959 1069 G HN 0.882 nan 8.290 nan 0.000 0.556 1070 I N -0.170 120.394 120.570 -0.010 0.000 2.480 1070 I HA 0.270 4.441 4.170 0.001 0.000 0.251 1070 I C 1.858 177.969 176.117 -0.011 0.000 1.124 1070 I CA 1.231 62.529 61.300 -0.003 0.000 1.444 1070 I CB -0.745 37.256 38.000 0.002 0.000 1.098 1070 I HN 0.802 nan 8.210 nan 0.000 0.428 1071 S N 1.642 117.334 115.700 -0.014 0.000 2.587 1071 S HA 0.340 4.811 4.470 0.001 0.000 0.260 1071 S C -0.198 174.392 174.600 -0.018 0.000 1.353 1071 S CA -0.334 57.855 58.200 -0.019 0.000 0.995 1071 S CB 0.873 64.064 63.200 -0.015 0.000 0.912 1071 S HN 0.460 nan 8.310 nan 0.000 0.568 1072 K N -0.424 119.963 120.400 -0.022 0.000 2.548 1072 K HA 0.520 4.840 4.320 0.001 0.000 0.282 1072 K C -0.978 175.638 176.600 0.027 0.000 1.006 1072 K CA -0.797 55.492 56.287 0.003 0.000 0.892 1072 K CB 1.306 33.779 32.500 -0.044 0.000 1.499 1072 K HN 0.545 nan 8.250 nan 0.000 0.433 1073 L N 0.259 121.541 121.223 0.098 0.000 2.488 1073 L HA 0.398 4.738 4.340 0.001 0.000 0.249 1073 L C 0.984 177.925 176.870 0.119 0.000 1.151 1073 L CA -0.616 54.287 54.840 0.105 0.000 0.806 1073 L CB 0.359 42.505 42.059 0.145 0.000 1.261 1073 L HN 0.720 nan 8.230 nan 0.000 0.484 1074 G N -0.536 108.318 108.800 0.090 0.000 2.307 1074 G HA2 0.036 3.997 3.960 0.001 0.000 0.271 1074 G HA3 0.036 3.997 3.960 0.001 0.000 0.271 1074 G C 0.426 175.448 174.900 0.203 0.000 1.191 1074 G CA -0.254 44.895 45.100 0.083 0.000 1.024 1074 G HN 0.393 nan 8.290 nan 0.000 0.441 1075 F N 0.935 120.824 119.950 -0.101 0.000 2.373 1075 F HA -0.057 4.470 4.527 0.001 0.000 0.300 1075 F C 2.558 178.292 175.800 -0.109 0.000 1.080 1075 F CA 0.825 58.748 58.000 -0.127 0.000 1.417 1075 F CB 0.059 38.959 39.000 -0.167 0.000 1.070 1075 F HN 0.398 nan 8.300 nan 0.000 0.546 1076 Q N -0.469 119.387 119.800 0.093 0.000 2.432 1076 Q HA -0.060 4.280 4.340 0.001 0.000 0.205 1076 Q C 1.145 177.139 176.000 -0.009 0.000 0.945 1076 Q CA 0.649 56.461 55.803 0.016 0.000 0.924 1076 Q CB -0.241 28.502 28.738 0.008 0.000 1.016 1076 Q HN 0.431 nan 8.270 nan 0.000 0.503 1077 D N -0.095 120.307 120.400 0.002 0.000 2.340 1077 D HA 0.102 4.742 4.640 0.001 0.000 0.220 1077 D C 0.208 176.462 176.300 -0.075 0.000 1.039 1077 D CA 0.279 54.266 54.000 -0.022 0.000 0.866 1077 D CB 0.764 41.567 40.800 0.004 0.000 0.913 1077 D HN 0.171 nan 8.370 nan 0.000 0.523 1078 L N 0.569 121.729 121.223 -0.105 0.000 2.362 1078 L HA 0.473 4.814 4.340 0.001 0.000 0.271 1078 L C -0.187 176.584 176.870 -0.165 0.000 1.002 1078 L CA -0.648 54.093 54.840 -0.166 0.000 0.818 1078 L CB 2.821 44.743 42.059 -0.229 0.000 1.298 1078 L HN -0.267 nan 8.230 nan 0.000 0.420 1079 E N 1.740 121.840 120.200 -0.167 0.000 2.292 1079 E HA 0.579 4.930 4.350 0.001 0.000 0.272 1079 E C -1.885 174.453 176.600 -0.436 0.000 0.881 1079 E CA -0.591 55.660 56.400 -0.247 0.000 0.754 1079 E CB 2.931 32.521 29.700 -0.183 0.000 1.201 1079 E HN 0.305 nan 8.360 nan 0.000 0.425 1080 V N 5.993 125.609 119.914 -0.497 0.000 2.409 1080 V HA 0.413 4.533 4.120 0.001 0.000 0.290 1080 V C -0.192 175.652 176.094 -0.418 0.000 1.017 1080 V CA -0.459 61.447 62.300 -0.656 0.000 0.841 1080 V CB 1.011 32.379 31.823 -0.757 0.000 1.003 1080 V HN 0.628 nan 8.190 nan 0.000 0.426 1081 L N 3.442 124.359 121.223 -0.511 0.000 2.267 1081 L HA 0.705 5.046 4.340 0.001 0.000 0.264 1081 L C -0.216 176.660 176.870 0.010 0.000 1.021 1081 L CA -1.037 53.674 54.840 -0.215 0.000 0.861 1081 L CB 1.675 43.626 42.059 -0.180 0.000 1.443 1081 L HN 0.446 nan 8.230 nan 0.000 0.475 1082 N N 1.187 120.016 118.700 0.214 0.000 2.400 1082 N HA 0.237 4.978 4.740 0.001 0.000 0.288 1082 N C -1.066 174.634 175.510 0.316 0.000 1.024 1082 N CA -0.369 52.844 53.050 0.271 0.000 0.894 1082 N CB 1.501 40.083 38.487 0.158 0.000 1.173 1082 N HN 0.663 nan 8.380 nan 0.000 0.487 1083 N N 0.167 118.960 118.700 0.155 0.000 2.328 1083 N HA 0.024 4.765 4.740 0.001 0.000 0.277 1083 N C 0.845 176.318 175.510 -0.062 0.000 1.286 1083 N CA -0.506 52.442 53.050 -0.170 0.000 0.949 1083 N CB 0.885 39.077 38.487 -0.491 0.000 1.136 1083 N HN 0.514 nan 8.380 nan 0.000 0.550 1084 E N -0.550 119.591 120.200 -0.098 0.000 2.268 1084 E HA -0.140 4.211 4.350 0.001 0.000 0.195 1084 E C 0.982 177.569 176.600 -0.022 0.000 0.995 1084 E CA 0.646 57.020 56.400 -0.043 0.000 0.836 1084 E CB -0.000 29.671 29.700 -0.047 0.000 0.763 1084 E HN 0.407 nan 8.360 nan 0.000 0.491 1085 R N 0.220 120.703 120.500 -0.028 0.000 2.334 1085 R HA 0.112 4.453 4.340 0.001 0.000 0.220 1085 R C 1.051 177.363 176.300 0.020 0.000 0.917 1085 R CA 0.626 56.725 56.100 -0.001 0.000 1.073 1085 R CB 0.196 30.496 30.300 0.001 0.000 1.056 1085 R HN 0.461 nan 8.270 nan 0.000 0.506 1086 G N 0.347 109.163 108.800 0.027 0.000 2.155 1086 G HA2 -0.312 3.648 3.960 0.001 0.000 0.257 1086 G HA3 -0.312 3.648 3.960 0.001 0.000 0.257 1086 G C 0.186 175.131 174.900 0.075 0.000 0.983 1086 G CA 0.414 45.546 45.100 0.053 0.000 0.676 1086 G HN 0.561 nan 8.290 nan 0.000 0.528 1087 A N 0.648 123.513 122.820 0.074 0.000 2.306 1087 A HA 0.857 5.177 4.320 0.001 0.000 0.314 1087 A C -1.780 175.898 177.584 0.157 0.000 1.164 1087 A CA -1.458 50.640 52.037 0.101 0.000 0.822 1087 A CB 1.425 20.480 19.000 0.091 0.000 1.130 1087 A HN 0.184 nan 8.150 nan 0.000 0.496 1088 P HA 0.342 nan 4.420 nan 0.000 0.275 1088 P C -1.364 176.040 177.300 0.173 0.000 1.227 1088 P CA 0.551 63.719 63.100 0.113 0.000 0.781 1088 P CB 0.299 32.002 31.700 0.006 0.000 0.906 1089 Y N -0.283 119.949 120.300 -0.113 0.000 2.638 1089 Y HA 0.634 5.184 4.550 0.001 0.000 0.335 1089 Y C -1.399 174.387 175.900 -0.190 0.000 1.155 1089 Y CA -1.676 56.380 58.100 -0.073 0.000 1.046 1089 Y CB 0.667 39.120 38.460 -0.011 0.000 1.303 1089 Y HN 0.007 nan 8.280 nan 0.000 0.460 1090 F N 2.078 121.901 119.950 -0.213 0.000 2.421 1090 F HA 0.293 4.820 4.527 0.001 0.000 0.358 1090 F C 1.281 176.833 175.800 -0.413 0.000 1.115 1090 F CA 0.269 58.062 58.000 -0.344 0.000 1.160 1090 F CB 1.654 40.514 39.000 -0.233 0.000 1.123 1090 F HN 0.712 nan 8.300 nan 0.000 0.508 1091 S N 1.258 116.678 115.700 -0.468 0.000 2.486 1091 S HA 0.152 4.623 4.470 0.001 0.000 0.220 1091 S C 0.326 174.874 174.600 -0.086 0.000 1.011 1091 S CA -0.013 58.015 58.200 -0.287 0.000 0.921 1091 S CB 0.150 63.139 63.200 -0.352 0.000 0.785 1091 S HN 0.545 nan 8.310 nan 0.000 0.517 1092 Q N 0.514 120.261 119.800 -0.089 0.000 2.271 1092 Q HA 0.798 5.139 4.340 0.001 0.000 0.268 1092 Q C -1.330 174.621 176.000 -0.082 0.000 1.021 1092 Q CA -0.225 55.542 55.803 -0.059 0.000 0.802 1092 Q CB 2.061 30.756 28.738 -0.070 0.000 1.282 1092 Q HN 0.406 nan 8.270 nan 0.000 0.431 1093 A N 2.752 125.516 122.820 -0.093 0.000 2.582 1093 A HA 0.619 4.939 4.320 0.001 0.000 0.297 1093 A C -2.478 175.095 177.584 -0.019 0.000 1.059 1093 A CA -0.982 50.925 52.037 -0.217 0.000 0.705 1093 A CB 1.261 19.979 19.000 -0.470 0.000 1.279 1093 A HN 0.481 nan 8.150 nan 0.000 0.404 1094 P HA 0.179 nan 4.420 nan 0.000 0.269 1094 P C -0.653 176.813 177.300 0.275 0.000 1.601 1094 P CA 0.628 63.809 63.100 0.136 0.000 0.831 1094 P CB -0.717 31.061 31.700 0.130 0.000 1.688 1095 F N 1.002 121.005 119.950 0.089 0.000 2.540 1095 F HA 0.310 4.838 4.527 0.001 0.000 0.317 1095 F C 1.101 176.925 175.800 0.040 0.000 1.104 1095 F CA -0.656 57.398 58.000 0.091 0.000 0.913 1095 F CB 2.097 41.203 39.000 0.176 0.000 1.170 1095 F HN -0.212 nan 8.300 nan 0.000 0.450 1096 S N 2.298 117.619 115.700 -0.632 0.000 2.540 1096 S HA 0.350 4.821 4.470 0.001 0.000 0.218 1096 S C 0.734 174.912 174.600 -0.702 0.000 0.977 1096 S CA 0.085 57.979 58.200 -0.509 0.000 0.918 1096 S CB 0.168 63.191 63.200 -0.296 0.000 0.806 1096 S HN 0.754 nan 8.310 nan 0.000 0.496 1097 G N 1.201 109.082 108.800 -1.531 0.000 2.543 1097 G HA2 0.467 4.427 3.960 0.001 0.000 0.267 1097 G HA3 0.467 4.427 3.960 0.001 0.000 0.267 1097 G C -0.777 174.005 174.900 -0.197 0.000 1.406 1097 G CA -1.061 43.566 45.100 -0.788 0.000 1.048 1097 G HN 0.305 nan 8.290 nan 0.000 0.548 1098 K N -0.277 120.178 120.400 0.091 0.000 2.249 1098 K HA 0.355 4.676 4.320 0.001 0.000 0.280 1098 K C -0.643 176.038 176.600 0.135 0.000 1.033 1098 K CA 0.203 56.504 56.287 0.025 0.000 0.946 1098 K CB 1.349 33.840 32.500 -0.015 0.000 1.005 1098 K HN 0.205 nan 8.250 nan 0.000 0.469 1099 I N 2.876 123.400 120.570 -0.078 0.000 2.382 1099 I HA 0.228 4.399 4.170 0.001 0.000 0.286 1099 I C -0.997 175.019 176.117 -0.168 0.000 1.002 1099 I CA -0.786 60.522 61.300 0.013 0.000 1.135 1099 I CB 0.931 39.016 38.000 0.142 0.000 1.288 1099 I HN 0.443 nan 8.210 nan 0.000 0.448 1100 W N 7.678 129.080 121.300 0.171 0.000 2.314 1100 W HA 0.583 5.244 4.660 0.001 0.000 0.310 1100 W C -0.594 176.041 176.519 0.193 0.000 1.075 1100 W CA -0.618 56.824 57.345 0.162 0.000 1.253 1100 W CB 1.258 30.782 29.460 0.107 0.000 1.238 1100 W HN 0.246 nan 8.180 nan 0.000 0.440 1101 L N 3.458 124.918 121.223 0.395 0.000 2.362 1101 L HA 0.821 5.161 4.340 0.001 0.000 0.271 1101 L C -0.537 176.492 176.870 0.265 0.000 1.002 1101 L CA -0.363 54.686 54.840 0.348 0.000 0.818 1101 L CB 2.136 44.432 42.059 0.395 0.000 1.298 1101 L HN 0.212 nan 8.230 nan 0.000 0.420 1102 S N 4.736 120.565 115.700 0.216 0.000 2.572 1102 S HA 0.793 5.264 4.470 0.001 0.000 0.274 1102 S C -1.133 173.548 174.600 0.135 0.000 1.150 1102 S CA -0.546 57.753 58.200 0.165 0.000 0.944 1102 S CB 0.768 64.061 63.200 0.154 0.000 1.071 1102 S HN 0.566 nan 8.310 nan 0.000 0.479 1103 I N 2.540 123.180 120.570 0.116 0.000 2.689 1103 I HA 0.698 4.869 4.170 0.001 0.000 0.299 1103 I C -0.213 175.980 176.117 0.127 0.000 1.059 1103 I CA -0.678 60.691 61.300 0.115 0.000 1.055 1103 I CB 2.308 40.363 38.000 0.092 0.000 1.243 1103 I HN 0.576 nan 8.210 nan 0.000 0.425 1104 S N 3.412 119.200 115.700 0.147 0.000 2.547 1104 S HA 0.602 5.072 4.470 0.001 0.000 0.270 1104 S C -1.564 173.154 174.600 0.198 0.000 1.150 1104 S CA -0.570 57.700 58.200 0.118 0.000 0.850 1104 S CB 1.356 64.591 63.200 0.059 0.000 1.118 1104 S HN 0.852 nan 8.310 nan 0.000 0.461 1105 H N -0.226 118.895 119.070 0.085 0.000 3.008 1105 H HA 0.696 5.252 4.556 0.001 0.000 0.354 1105 H C -0.668 174.719 175.328 0.098 0.000 1.252 1105 H CA -0.527 55.582 56.048 0.101 0.000 1.117 1105 H CB 1.027 30.841 29.762 0.087 0.000 1.857 1105 H HN 0.731 nan 8.280 nan 0.000 0.547 1106 T N -1.838 112.873 114.554 0.263 0.000 2.819 1106 T HA 0.149 4.500 4.350 0.001 0.000 0.271 1106 T C 0.357 175.195 174.700 0.229 0.000 0.986 1106 T CA -0.527 61.688 62.100 0.191 0.000 0.989 1106 T CB 0.816 69.801 68.868 0.195 0.000 1.396 1106 T HN 0.466 nan 8.240 nan 0.000 0.597 1107 D N -0.063 120.419 120.400 0.137 0.000 2.350 1107 D HA 0.039 4.679 4.640 0.001 0.000 0.216 1107 D C 1.622 177.925 176.300 0.006 0.000 0.968 1107 D CA 0.997 55.046 54.000 0.081 0.000 0.894 1107 D CB 0.080 40.912 40.800 0.052 0.000 0.909 1107 D HN 0.599 nan 8.370 nan 0.000 0.520 1108 Q N -1.728 118.061 119.800 -0.019 0.000 2.313 1108 Q HA 0.213 4.554 4.340 0.001 0.000 0.263 1108 Q C -0.202 175.453 176.000 -0.576 0.000 0.820 1108 Q CA 0.091 55.719 55.803 -0.292 0.000 0.974 1108 Q CB 1.228 29.757 28.738 -0.349 0.000 1.156 1108 Q HN 0.101 nan 8.270 nan 0.000 0.517 1109 F N -0.593 119.400 119.950 0.072 0.000 2.640 1109 F HA 0.669 5.197 4.527 0.001 0.000 0.324 1109 F C -0.625 175.246 175.800 0.118 0.000 1.077 1109 F CA -1.302 56.743 58.000 0.076 0.000 0.965 1109 F CB 1.818 40.856 39.000 0.065 0.000 1.351 1109 F HN -0.330 nan 8.300 nan 0.000 0.487 1110 V N 0.810 120.922 119.914 0.330 0.000 2.888 1110 V HA 0.803 4.923 4.120 0.001 0.000 0.309 1110 V C -1.180 175.049 176.094 0.226 0.000 1.114 1110 V CA -0.273 62.182 62.300 0.258 0.000 0.940 1110 V CB 2.336 34.267 31.823 0.180 0.000 1.021 1110 V HN 0.911 nan 8.190 nan 0.000 0.426 1111 T N 2.977 117.641 114.554 0.184 0.000 2.906 1111 T HA 0.941 5.292 4.350 0.001 0.000 0.295 1111 T C -0.626 174.151 174.700 0.129 0.000 1.061 1111 T CA -0.257 61.929 62.100 0.144 0.000 1.000 1111 T CB 1.901 70.834 68.868 0.107 0.000 1.103 1111 T HN 1.618 nan 8.240 nan 0.000 0.486 1112 A N 1.095 123.985 122.820 0.116 0.000 2.449 1112 A HA 0.866 5.187 4.320 0.001 0.000 0.302 1112 A C -0.403 177.245 177.584 0.106 0.000 1.048 1112 A CA -0.845 51.261 52.037 0.114 0.000 0.708 1112 A CB 1.926 20.992 19.000 0.111 0.000 1.274 1112 A HN 1.091 nan 8.150 nan 0.000 0.410 1113 S N 0.802 116.582 115.700 0.134 0.000 2.557 1113 S HA 0.709 5.180 4.470 0.001 0.000 0.291 1113 S C -1.406 173.314 174.600 0.200 0.000 1.116 1113 S CA -0.381 57.908 58.200 0.148 0.000 0.992 1113 S CB 1.234 64.543 63.200 0.182 0.000 1.028 1113 S HN 1.079 nan 8.310 nan 0.000 0.484 1114 V N 5.975 125.999 119.914 0.183 0.000 2.638 1114 V HA 0.587 4.708 4.120 0.001 0.000 0.306 1114 V C -0.796 175.449 176.094 0.251 0.000 1.052 1114 V CA -0.565 61.859 62.300 0.206 0.000 0.885 1114 V CB 1.718 33.607 31.823 0.110 0.000 0.999 1114 V HN 0.865 nan 8.190 nan 0.000 0.424 1115 I N 5.548 126.284 120.570 0.278 0.000 2.436 1115 I HA 0.477 4.648 4.170 0.001 0.000 0.289 1115 I C -0.733 175.510 176.117 0.211 0.000 1.010 1115 I CA -0.483 60.962 61.300 0.243 0.000 1.098 1115 I CB 1.871 39.979 38.000 0.181 0.000 1.266 1115 I HN 0.329 nan 8.210 nan 0.000 0.434 1116 L N 6.232 127.475 121.223 0.033 0.000 2.289 1116 L HA 0.573 4.914 4.340 0.001 0.000 0.285 1116 L C -0.149 176.813 176.870 0.153 0.000 1.049 1116 L CA -0.250 54.550 54.840 -0.066 0.000 0.804 1116 L CB 1.451 43.161 42.059 -0.582 0.000 1.195 1116 L HN 0.630 nan 8.230 nan 0.000 0.428 1117 E N 3.262 123.676 120.200 0.357 0.000 2.367 1117 E HA 0.599 4.949 4.350 0.001 0.000 0.273 1117 E C -1.556 175.244 176.600 0.333 0.000 0.903 1117 E CA -0.476 56.128 56.400 0.340 0.000 0.764 1117 E CB 2.686 32.630 29.700 0.407 0.000 1.252 1117 E HN 0.750 nan 8.360 nan 0.000 0.446 1118 E N 0.000 120.330 120.200 0.217 0.000 2.725 1118 E HA 0.000 4.351 4.350 0.001 0.000 0.291 1118 E CA 0.000 56.472 56.400 0.121 0.000 0.976 1118 E CB 0.000 29.746 29.700 0.077 0.000 0.812 1118 E HN 0.000 nan 8.360 nan 0.000 0.440