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 3hbw_1_B DATA FIRST_RESID 1064 DATA SEQUENCE PQLKGIVTKL YSRQGYHLQL QADGTIDGTK DEDSTYTLFN LIPVGLRVVA DATA SEQUENCE IQGVQTKLYL AMNSEGYLYT SELFTPECKF KESVFENYYV TYSSMIYRQQ DATA SEQUENCE QSGRGWYLGL NKEGEIMKGN HVKKNKPAAH FLPKPLKVAM YKEPSLHDL 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 1064 P HA 0.000 nan 4.420 nan 0.000 0.216 1064 P C 0.000 177.321 177.300 0.034 0.000 1.155 1064 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1064 P CB 0.000 31.716 31.700 0.027 0.000 0.726 1065 Q N 1.474 121.293 119.800 0.032 0.000 2.607 1065 Q HA 0.396 4.726 4.340 -0.016 0.000 0.247 1065 Q C -0.454 175.574 176.000 0.047 0.000 1.033 1065 Q CA 0.063 55.887 55.803 0.035 0.000 0.769 1065 Q CB 1.617 30.365 28.738 0.016 0.000 1.169 1065 Q HN 0.475 nan 8.270 nan 0.000 0.508 1066 L N 0.800 122.072 121.223 0.080 0.000 2.357 1066 L HA 0.442 4.773 4.340 -0.016 0.000 0.273 1066 L C 0.531 177.486 176.870 0.142 0.000 1.080 1066 L CA -0.527 54.371 54.840 0.096 0.000 0.803 1066 L CB 1.088 43.202 42.059 0.092 0.000 1.174 1066 L HN 0.099 nan 8.230 nan 0.000 0.443 1067 K N 1.063 121.533 120.400 0.117 0.000 2.262 1067 K HA 0.531 4.841 4.320 -0.016 0.000 0.282 1067 K C -0.064 176.651 176.600 0.192 0.000 1.066 1067 K CA -0.157 56.207 56.287 0.128 0.000 0.901 1067 K CB 1.220 33.764 32.500 0.073 0.000 1.089 1067 K HN 0.770 nan 8.250 nan 0.000 0.476 1068 G N 2.920 111.927 108.800 0.345 0.000 3.175 1068 G HA2 0.636 4.587 3.960 -0.016 0.000 0.255 1068 G HA3 0.636 4.587 3.960 -0.016 0.000 0.255 1068 G C -1.423 173.679 174.900 0.337 0.000 1.352 1068 G CA -0.657 44.645 45.100 0.335 0.000 1.037 1068 G HN 0.588 nan 8.290 nan 0.000 0.556 1069 I N -0.432 120.295 120.570 0.262 0.000 2.686 1069 I HA 0.493 4.654 4.170 -0.016 0.000 0.295 1069 I C -0.996 175.244 176.117 0.205 0.000 1.114 1069 I CA -0.931 60.492 61.300 0.206 0.000 1.038 1069 I CB 2.379 40.460 38.000 0.136 0.000 1.238 1069 I HN 0.232 nan 8.210 nan 0.000 0.420 1070 V N 5.968 125.994 119.914 0.186 0.000 2.406 1070 V HA 0.564 4.675 4.120 -0.016 0.000 0.272 1070 V C 0.049 176.220 176.094 0.128 0.000 1.043 1070 V CA -0.010 62.385 62.300 0.158 0.000 0.915 1070 V CB 1.061 32.955 31.823 0.119 0.000 0.988 1070 V HN 0.816 nan 8.190 nan 0.000 0.466 1071 T N 4.837 119.478 114.554 0.146 0.000 2.802 1071 T HA 0.461 4.802 4.350 -0.016 0.000 0.311 1071 T C -1.050 173.785 174.700 0.225 0.000 1.405 1071 T CA -0.766 61.430 62.100 0.161 0.000 1.016 1071 T CB 1.816 70.777 68.868 0.156 0.000 1.352 1071 T HN 0.624 nan 8.240 nan 0.000 0.498 1072 K N 1.562 122.107 120.400 0.241 0.000 2.123 1072 K HA 0.710 5.021 4.320 -0.016 0.000 0.248 1072 K C -0.913 175.892 176.600 0.343 0.000 0.969 1072 K CA -0.861 55.629 56.287 0.339 0.000 0.882 1072 K CB 1.381 34.090 32.500 0.348 0.000 1.080 1072 K HN 0.395 nan 8.250 nan 0.000 0.441 1073 L N 2.805 124.253 121.223 0.375 0.000 2.377 1073 L HA 0.286 4.617 4.340 -0.016 0.000 0.270 1073 L C -1.189 175.943 176.870 0.437 0.000 0.991 1073 L CA -0.902 54.125 54.840 0.311 0.000 0.851 1073 L CB 0.737 42.773 42.059 -0.038 0.000 1.218 1073 L HN 0.560 nan 8.230 nan 0.000 0.420 1074 Y N 3.322 123.770 120.300 0.247 0.000 2.425 1074 Y HA 0.280 4.820 4.550 -0.016 0.000 0.347 1074 Y C 0.673 176.652 175.900 0.133 0.000 0.976 1074 Y CA -0.172 57.923 58.100 -0.008 0.000 1.190 1074 Y CB 1.351 39.702 38.460 -0.183 0.000 1.136 1074 Y HN 0.565 nan 8.280 nan 0.000 0.517 1075 S N 5.674 121.116 115.700 -0.429 0.000 2.549 1075 S HA 0.083 4.543 4.470 -0.016 0.000 0.283 1075 S C 1.466 175.585 174.600 -0.802 0.000 1.320 1075 S CA -0.388 57.426 58.200 -0.643 0.000 1.058 1075 S CB 0.521 63.447 63.200 -0.456 0.000 0.882 1075 S HN 0.994 nan 8.310 nan 0.000 0.498 1076 R N 2.269 122.436 120.500 -0.554 0.000 2.249 1076 R HA -0.056 4.275 4.340 -0.016 0.000 0.230 1076 R C 1.308 177.417 176.300 -0.318 0.000 1.121 1076 R CA 1.206 57.089 56.100 -0.362 0.000 0.997 1076 R CB -0.088 29.942 30.300 -0.450 0.000 0.867 1076 R HN 0.690 nan 8.270 nan 0.000 0.465 1077 Q N -0.855 118.732 119.800 -0.356 0.000 2.482 1077 Q HA 0.057 4.388 4.340 -0.016 0.000 0.209 1077 Q C 0.983 176.901 176.000 -0.138 0.000 0.961 1077 Q CA 0.968 56.657 55.803 -0.189 0.000 0.945 1077 Q CB 0.985 29.648 28.738 -0.125 0.000 1.012 1077 Q HN 0.615 nan 8.270 nan 0.000 0.515 1078 G N 0.060 108.657 108.800 -0.339 0.000 2.159 1078 G HA2 -0.254 3.696 3.960 -0.016 0.000 0.227 1078 G HA3 -0.254 3.696 3.960 -0.016 0.000 0.227 1078 G C -0.412 174.267 174.900 -0.368 0.000 0.986 1078 G CA -0.264 44.669 45.100 -0.279 0.000 0.651 1078 G HN 0.291 nan 8.290 nan 0.000 0.523 1079 Y N 0.701 120.849 120.300 -0.253 0.000 2.446 1079 Y HA 0.621 5.161 4.550 -0.016 0.000 0.345 1079 Y C 0.674 176.552 175.900 -0.036 0.000 0.984 1079 Y CA -0.980 57.107 58.100 -0.022 0.000 1.058 1079 Y CB 1.309 39.778 38.460 0.015 0.000 1.220 1079 Y HN 0.166 nan 8.280 nan 0.000 0.455 1080 H N 3.141 122.428 119.070 0.362 0.000 2.580 1080 H HA 0.144 4.690 4.556 -0.016 0.000 0.322 1080 H C -0.509 175.024 175.328 0.341 0.000 1.082 1080 H CA -0.674 55.595 56.048 0.369 0.000 1.383 1080 H CB 1.767 31.732 29.762 0.339 0.000 1.450 1080 H HN 0.485 nan 8.280 nan 0.000 0.505 1081 L N 3.056 124.541 121.223 0.437 0.000 2.485 1081 L HA 0.016 4.346 4.340 -0.016 0.000 0.275 1081 L C 0.162 177.319 176.870 0.478 0.000 1.207 1081 L CA 0.673 55.740 54.840 0.378 0.000 0.855 1081 L CB 0.401 42.567 42.059 0.179 0.000 1.114 1081 L HN 0.678 nan 8.230 nan 0.000 0.485 1082 Q N 3.716 123.743 119.800 0.379 0.000 2.345 1082 Q HA 0.527 4.858 4.340 -0.016 0.000 0.275 1082 Q C -2.022 174.130 176.000 0.254 0.000 1.063 1082 Q CA -0.885 55.094 55.803 0.293 0.000 0.819 1082 Q CB 1.873 30.734 28.738 0.205 0.000 1.356 1082 Q HN 0.618 nan 8.270 nan 0.000 0.418 1083 L N 3.680 124.997 121.223 0.156 0.000 2.401 1083 L HA 0.388 4.718 4.340 -0.016 0.000 0.263 1083 L C -0.942 175.938 176.870 0.016 0.000 1.004 1083 L CA 0.080 54.989 54.840 0.115 0.000 0.881 1083 L CB 1.569 43.725 42.059 0.161 0.000 1.219 1083 L HN 0.696 nan 8.230 nan 0.000 0.441 1084 Q N 2.195 121.937 119.800 -0.097 0.000 2.368 1084 Q HA 0.396 4.726 4.340 -0.016 0.000 0.237 1084 Q C 1.322 177.146 176.000 -0.295 0.000 0.987 1084 Q CA 0.263 55.834 55.803 -0.387 0.000 0.896 1084 Q CB 1.146 29.680 28.738 -0.341 0.000 1.241 1084 Q HN 0.790 nan 8.270 nan 0.000 0.485 1085 A N 1.991 124.528 122.820 -0.471 0.000 2.042 1085 A HA -0.251 4.059 4.320 -0.016 0.000 0.222 1085 A C 1.190 178.723 177.584 -0.085 0.000 1.167 1085 A CA 2.272 54.214 52.037 -0.158 0.000 0.649 1085 A CB -0.660 18.273 19.000 -0.112 0.000 0.809 1085 A HN 0.909 nan 8.150 nan 0.000 0.457 1086 D N -3.341 116.994 120.400 -0.109 0.000 2.340 1086 D HA 0.352 4.983 4.640 -0.016 0.000 0.220 1086 D C 1.096 177.384 176.300 -0.020 0.000 1.039 1086 D CA 0.855 54.824 54.000 -0.052 0.000 0.866 1086 D CB -0.211 40.555 40.800 -0.056 0.000 0.913 1086 D HN 0.671 nan 8.370 nan 0.000 0.523 1087 G N -0.458 108.332 108.800 -0.015 0.000 2.175 1087 G HA2 -0.287 3.664 3.960 -0.016 0.000 0.244 1087 G HA3 -0.287 3.664 3.960 -0.016 0.000 0.244 1087 G C 0.467 175.390 174.900 0.037 0.000 0.982 1087 G CA 0.263 45.380 45.100 0.028 0.000 0.641 1087 G HN 0.635 nan 8.290 nan 0.000 0.527 1088 T N 0.729 115.286 114.554 0.006 0.000 2.901 1088 T HA 0.571 4.912 4.350 -0.016 0.000 0.301 1088 T C 0.454 175.175 174.700 0.035 0.000 1.012 1088 T CA -0.112 61.998 62.100 0.017 0.000 1.135 1088 T CB 0.194 69.055 68.868 -0.011 0.000 0.936 1088 T HN 0.444 nan 8.240 nan 0.000 0.539 1089 I N 5.782 126.386 120.570 0.058 0.000 2.389 1089 I HA 0.486 4.647 4.170 -0.016 0.000 0.288 1089 I C -0.394 175.761 176.117 0.063 0.000 0.999 1089 I CA -0.696 60.651 61.300 0.078 0.000 1.129 1089 I CB 1.627 39.677 38.000 0.085 0.000 1.288 1089 I HN 0.765 nan 8.210 nan 0.000 0.444 1090 D N 4.309 124.754 120.400 0.074 0.000 2.851 1090 D HA 0.425 5.055 4.640 -0.016 0.000 0.339 1090 D C -0.812 175.536 176.300 0.081 0.000 1.347 1090 D CA -0.529 53.496 54.000 0.042 0.000 0.888 1090 D CB 1.101 41.901 40.800 -0.001 0.000 1.431 1090 D HN 0.491 nan 8.370 nan 0.000 0.509 1091 G N -1.437 107.370 108.800 0.013 0.000 2.416 1091 G HA2 0.552 4.503 3.960 -0.016 0.000 0.329 1091 G HA3 0.552 4.503 3.960 -0.016 0.000 0.329 1091 G C -0.972 174.047 174.900 0.199 0.000 1.173 1091 G CA -0.375 44.796 45.100 0.118 0.000 0.929 1091 G HN 0.529 nan 8.290 nan 0.000 0.475 1092 T N -0.355 114.449 114.554 0.417 0.000 2.896 1092 T HA 0.446 4.787 4.350 -0.016 0.000 0.297 1092 T C 0.509 175.479 174.700 0.451 0.000 1.108 1092 T CA -0.689 61.661 62.100 0.418 0.000 1.004 1092 T CB 1.680 70.695 68.868 0.246 0.000 1.159 1092 T HN 0.367 nan 8.240 nan 0.000 0.499 1093 K N 0.838 121.426 120.400 0.313 0.000 2.374 1093 K HA 0.136 4.447 4.320 -0.016 0.000 0.196 1093 K C -0.032 176.637 176.600 0.115 0.000 1.023 1093 K CA -0.082 56.319 56.287 0.190 0.000 1.103 1093 K CB 0.286 32.839 32.500 0.088 0.000 0.848 1093 K HN 0.426 nan 8.250 nan 0.000 0.528 1094 D N 2.138 122.604 120.400 0.110 0.000 2.600 1094 D HA 0.008 4.638 4.640 -0.016 0.000 0.226 1094 D C 1.264 177.552 176.300 -0.020 0.000 1.119 1094 D CA 0.219 54.248 54.000 0.048 0.000 1.051 1094 D CB 0.265 41.107 40.800 0.069 0.000 1.106 1094 D HN 0.283 nan 8.370 nan 0.000 0.491 1095 E N 1.522 121.650 120.200 -0.120 0.000 2.114 1095 E HA -0.279 4.062 4.350 -0.016 0.000 0.199 1095 E C 1.719 178.211 176.600 -0.180 0.000 1.008 1095 E CA 2.113 58.311 56.400 -0.335 0.000 0.810 1095 E CB -1.422 28.057 29.700 -0.367 0.000 0.739 1095 E HN 0.709 nan 8.360 nan 0.000 0.456 1096 D N 0.032 120.374 120.400 -0.097 0.000 2.392 1096 D HA 0.146 4.776 4.640 -0.016 0.000 0.228 1096 D C 1.375 177.642 176.300 -0.055 0.000 1.003 1096 D CA 0.910 54.869 54.000 -0.067 0.000 0.917 1096 D CB -0.500 40.273 40.800 -0.044 0.000 0.890 1096 D HN 0.511 nan 8.370 nan 0.000 0.532 1097 S N -0.092 115.587 115.700 -0.034 0.000 2.533 1097 S HA 0.193 4.654 4.470 -0.016 0.000 0.282 1097 S C 1.919 176.465 174.600 -0.090 0.000 1.304 1097 S CA 0.484 58.679 58.200 -0.008 0.000 1.063 1097 S CB 0.980 64.232 63.200 0.087 0.000 0.881 1097 S HN 0.526 nan 8.310 nan 0.000 0.493 1098 T N 3.052 117.476 114.554 -0.217 0.000 3.072 1098 T HA -0.041 4.300 4.350 -0.016 0.000 0.266 1098 T C 1.005 175.433 174.700 -0.452 0.000 1.127 1098 T CA 0.862 62.750 62.100 -0.354 0.000 1.107 1098 T CB -0.506 68.078 68.868 -0.473 0.000 0.910 1098 T HN 0.745 nan 8.240 nan 0.000 0.513 1099 Y N 2.451 122.684 120.300 -0.111 0.000 2.529 1099 Y HA 0.199 4.741 4.550 -0.014 0.000 0.290 1099 Y C 2.476 178.227 175.900 -0.249 0.000 1.177 1099 Y CA 0.391 58.393 58.100 -0.165 0.000 1.305 1099 Y CB -0.400 38.006 38.460 -0.091 0.000 1.047 1099 Y HN 0.469 nan 8.280 nan 0.000 0.522 1100 T N -3.325 111.167 114.554 -0.103 0.000 3.069 1100 T HA 0.245 4.586 4.350 -0.016 0.000 0.252 1100 T C 0.288 174.870 174.700 -0.196 0.000 1.053 1100 T CA -0.055 62.008 62.100 -0.062 0.000 0.964 1100 T CB -0.297 68.635 68.868 0.107 0.000 1.005 1100 T HN 0.034 nan 8.240 nan 0.000 0.532 1101 L N 1.934 122.959 121.223 -0.330 0.000 2.290 1101 L HA 0.561 4.891 4.340 -0.016 0.000 0.284 1101 L C -0.834 175.759 176.870 -0.462 0.000 1.078 1101 L CA -0.847 53.848 54.840 -0.241 0.000 0.815 1101 L CB 0.661 42.624 42.059 -0.159 0.000 1.162 1101 L HN 0.161 nan 8.230 nan 0.000 0.435 1102 F N 1.280 121.223 119.950 -0.013 0.000 2.577 1102 F HA 0.410 4.927 4.527 -0.017 0.000 0.318 1102 F C 0.207 175.979 175.800 -0.047 0.000 1.065 1102 F CA -0.982 56.985 58.000 -0.054 0.000 0.929 1102 F CB 1.588 40.525 39.000 -0.105 0.000 1.237 1102 F HN 0.367 nan 8.300 nan 0.000 0.468 1103 N N 2.429 121.200 118.700 0.119 0.000 2.426 1103 N HA 0.352 5.082 4.740 -0.016 0.000 0.257 1103 N C -1.319 174.120 175.510 -0.118 0.000 1.002 1103 N CA -0.384 52.651 53.050 -0.024 0.000 0.942 1103 N CB 1.702 40.091 38.487 -0.163 0.000 1.112 1103 N HN 0.359 nan 8.380 nan 0.000 0.499 1104 L N 4.064 125.223 121.223 -0.106 0.000 2.287 1104 L HA 0.464 4.795 4.340 -0.016 0.000 0.280 1104 L C -0.130 176.638 176.870 -0.169 0.000 1.055 1104 L CA -0.168 54.609 54.840 -0.105 0.000 0.863 1104 L CB 0.280 42.328 42.059 -0.019 0.000 1.245 1104 L HN 0.394 nan 8.230 nan 0.000 0.432 1105 I N 5.346 125.765 120.570 -0.251 0.000 2.321 1105 I HA 0.330 4.491 4.170 -0.016 0.000 0.291 1105 I C -2.086 173.960 176.117 -0.117 0.000 0.998 1105 I CA -1.958 59.169 61.300 -0.290 0.000 1.227 1105 I CB 1.341 39.073 38.000 -0.446 0.000 1.368 1105 I HN 0.342 nan 8.210 nan 0.000 0.466 1106 P HA 0.018 nan 4.420 nan 0.000 0.271 1106 P C 0.365 177.654 177.300 -0.019 0.000 1.226 1106 P CA -0.011 63.090 63.100 0.002 0.000 0.765 1106 P CB 0.741 32.459 31.700 0.030 0.000 0.835 1107 V N 1.023 120.939 119.914 0.005 0.000 3.078 1107 V HA 0.757 4.867 4.120 -0.016 0.000 0.344 1107 V C 0.298 176.424 176.094 0.053 0.000 1.409 1107 V CA 0.174 62.482 62.300 0.013 0.000 1.146 1107 V CB 0.061 31.903 31.823 0.032 0.000 1.126 1107 V HN 0.684 nan 8.190 nan 0.000 0.513 1108 G N -0.185 108.640 108.800 0.042 0.000 2.320 1108 G HA2 0.349 4.300 3.960 -0.016 0.000 0.297 1108 G HA3 0.349 4.300 3.960 -0.016 0.000 0.297 1108 G C -1.373 173.549 174.900 0.037 0.000 1.344 1108 G CA -1.071 44.052 45.100 0.037 0.000 0.851 1108 G HN 0.207 nan 8.290 nan 0.000 0.567 1109 L N 1.734 122.974 121.223 0.029 0.000 2.565 1109 L HA 0.227 4.558 4.340 -0.016 0.000 0.275 1109 L C 1.221 178.114 176.870 0.038 0.000 1.137 1109 L CA -0.327 54.530 54.840 0.029 0.000 0.915 1109 L CB 0.085 42.156 42.059 0.020 0.000 1.232 1109 L HN 0.688 nan 8.230 nan 0.000 0.473 1110 R N 1.493 122.022 120.500 0.048 0.000 3.641 1110 R HA -0.147 4.184 4.340 -0.016 0.000 0.286 1110 R C -1.078 175.270 176.300 0.081 0.000 1.153 1110 R CA 0.274 56.411 56.100 0.062 0.000 0.775 1110 R CB -1.930 28.400 30.300 0.050 0.000 1.215 1110 R HN 0.369 nan 8.270 nan 0.000 0.474 1111 V N 0.792 120.756 119.914 0.083 0.000 2.487 1111 V HA 0.647 4.757 4.120 -0.016 0.000 0.298 1111 V C 0.501 176.668 176.094 0.122 0.000 1.028 1111 V CA -0.647 61.715 62.300 0.103 0.000 0.860 1111 V CB 2.238 34.103 31.823 0.070 0.000 0.991 1111 V HN 0.120 nan 8.190 nan 0.000 0.427 1112 V N 1.861 121.882 119.914 0.179 0.000 3.074 1112 V HA 1.054 5.165 4.120 -0.016 0.000 0.314 1112 V C -0.107 176.106 176.094 0.200 0.000 1.117 1112 V CA -0.963 61.424 62.300 0.145 0.000 1.014 1112 V CB 1.994 33.896 31.823 0.132 0.000 1.057 1112 V HN 1.061 nan 8.190 nan 0.000 0.438 1113 A N 2.684 125.568 122.820 0.105 0.000 2.324 1113 A HA 0.896 5.206 4.320 -0.016 0.000 0.330 1113 A C -0.527 177.120 177.584 0.105 0.000 1.165 1113 A CA -0.731 51.425 52.037 0.199 0.000 0.813 1113 A CB 0.731 19.730 19.000 -0.002 0.000 1.197 1113 A HN 0.913 nan 8.150 nan 0.000 0.484 1114 I N 2.229 122.873 120.570 0.123 0.000 2.405 1114 I HA 0.285 4.446 4.170 -0.016 0.000 0.280 1114 I C -0.048 176.099 176.117 0.049 0.000 1.027 1114 I CA -0.068 61.168 61.300 -0.107 0.000 1.161 1114 I CB 1.311 39.007 38.000 -0.506 0.000 1.300 1114 I HN 0.767 nan 8.210 nan 0.000 0.463 1115 Q N 4.907 124.735 119.800 0.047 0.000 2.316 1115 Q HA 0.524 4.854 4.340 -0.016 0.000 0.264 1115 Q C -0.079 175.975 176.000 0.090 0.000 0.987 1115 Q CA -0.751 55.014 55.803 -0.063 0.000 0.852 1115 Q CB 2.226 30.712 28.738 -0.420 0.000 1.287 1115 Q HN 0.787 nan 8.270 nan 0.000 0.448 1116 G N 2.324 111.154 108.800 0.050 0.000 2.343 1116 G HA2 0.172 4.122 3.960 -0.016 0.000 0.254 1116 G HA3 0.172 4.122 3.960 -0.016 0.000 0.254 1116 G C 0.796 175.599 174.900 -0.162 0.000 1.277 1116 G CA -0.402 44.600 45.100 -0.163 0.000 0.909 1116 G HN 0.608 nan 8.290 nan 0.000 0.502 1117 V N 2.465 122.259 119.914 -0.199 0.000 2.295 1117 V HA -0.226 3.884 4.120 -0.016 0.000 0.246 1117 V C 2.910 178.938 176.094 -0.109 0.000 1.049 1117 V CA 2.306 64.535 62.300 -0.119 0.000 1.024 1117 V CB -0.517 31.240 31.823 -0.110 0.000 0.648 1117 V HN 0.724 nan 8.190 nan 0.000 0.447 1118 Q N 0.399 120.115 119.800 -0.140 0.000 2.119 1118 Q HA -0.150 4.181 4.340 -0.016 0.000 0.201 1118 Q C 2.264 178.258 176.000 -0.010 0.000 0.972 1118 Q CA 2.275 58.014 55.803 -0.107 0.000 0.847 1118 Q CB -0.308 28.291 28.738 -0.231 0.000 0.903 1118 Q HN 0.823 nan 8.270 nan 0.000 0.433 1119 T N -3.399 111.164 114.554 0.014 0.000 3.037 1119 T HA 0.155 4.495 4.350 -0.016 0.000 0.252 1119 T C 0.564 175.253 174.700 -0.019 0.000 1.073 1119 T CA 0.316 62.434 62.100 0.029 0.000 1.091 1119 T CB 0.260 69.158 68.868 0.049 0.000 0.935 1119 T HN 0.120 nan 8.240 nan 0.000 0.488 1120 K N 0.284 120.642 120.400 -0.070 0.000 3.500 1120 K HA -0.110 4.200 4.320 -0.016 0.000 0.313 1120 K C -0.108 176.364 176.600 -0.213 0.000 1.338 1120 K CA 0.410 56.619 56.287 -0.130 0.000 0.963 1120 K CB -2.487 29.975 32.500 -0.065 0.000 1.267 1120 K HN 0.512 nan 8.250 nan 0.000 0.448 1121 L N 1.054 122.202 121.223 -0.125 0.000 2.371 1121 L HA 0.278 4.608 4.340 -0.016 0.000 0.272 1121 L C 0.707 177.500 176.870 -0.127 0.000 1.124 1121 L CA -0.610 54.188 54.840 -0.069 0.000 0.816 1121 L CB 0.220 42.300 42.059 0.036 0.000 1.129 1121 L HN -0.098 nan 8.230 nan 0.000 0.448 1122 Y N 2.154 122.514 120.300 0.100 0.000 2.334 1122 Y HA 0.397 4.937 4.550 -0.017 0.000 0.328 1122 Y C 0.286 176.218 175.900 0.054 0.000 1.130 1122 Y CA -0.610 57.553 58.100 0.106 0.000 1.163 1122 Y CB 0.999 39.561 38.460 0.169 0.000 1.207 1122 Y HN 0.315 nan 8.280 nan 0.000 0.471 1123 L N 3.020 124.362 121.223 0.198 0.000 2.395 1123 L HA 0.680 5.011 4.340 -0.016 0.000 0.269 1123 L C 0.087 177.066 176.870 0.181 0.000 1.133 1123 L CA -0.434 54.453 54.840 0.080 0.000 0.812 1123 L CB 0.732 42.727 42.059 -0.107 0.000 1.125 1123 L HN 0.795 nan 8.230 nan 0.000 0.452 1124 A N 4.044 126.837 122.820 -0.045 0.000 2.609 1124 A HA 0.756 5.066 4.320 -0.016 0.000 0.291 1124 A C -1.251 176.265 177.584 -0.112 0.000 1.096 1124 A CA -0.598 51.328 52.037 -0.184 0.000 0.684 1124 A CB 2.121 20.706 19.000 -0.692 0.000 1.282 1124 A HN 0.697 nan 8.150 nan 0.000 0.412 1125 M N 2.370 122.024 119.600 0.091 0.000 2.259 1125 M HA 0.385 4.856 4.480 -0.016 0.000 0.304 1125 M C -0.798 175.805 176.300 0.504 0.000 1.019 1125 M CA -0.641 54.858 55.300 0.332 0.000 0.922 1125 M CB 1.444 34.237 32.600 0.322 0.000 1.600 1125 M HN 1.016 nan 8.290 nan 0.000 0.433 1126 N N 2.010 121.031 118.700 0.534 0.000 2.405 1126 N HA 0.253 4.983 4.740 -0.016 0.000 0.269 1126 N C 0.563 176.038 175.510 -0.059 0.000 1.249 1126 N CA -0.064 53.192 53.050 0.344 0.000 0.974 1126 N CB 0.331 38.917 38.487 0.165 0.000 1.204 1126 N HN 0.623 nan 8.380 nan 0.000 0.565 1127 S N -1.852 113.579 115.700 -0.448 0.000 2.500 1127 S HA -0.114 4.347 4.470 -0.016 0.000 0.239 1127 S C 0.816 175.300 174.600 -0.193 0.000 0.989 1127 S CA 0.794 58.431 58.200 -0.939 0.000 0.951 1127 S CB -0.590 62.284 63.200 -0.543 0.000 0.759 1127 S HN 0.692 nan 8.310 nan 0.000 0.523 1128 E N 0.417 120.604 120.200 -0.022 0.000 2.474 1128 E HA 0.287 4.628 4.350 -0.016 0.000 0.195 1128 E C 1.193 177.632 176.600 -0.269 0.000 1.039 1128 E CA 0.191 56.593 56.400 0.003 0.000 0.881 1128 E CB 0.118 29.921 29.700 0.172 0.000 0.970 1128 E HN 0.702 nan 8.360 nan 0.000 0.486 1129 G N 0.917 109.614 108.800 -0.171 0.000 2.175 1129 G HA2 -0.287 3.664 3.960 -0.016 0.000 0.244 1129 G HA3 -0.287 3.664 3.960 -0.016 0.000 0.244 1129 G C -0.188 174.515 174.900 -0.329 0.000 0.982 1129 G CA -0.163 44.654 45.100 -0.472 0.000 0.641 1129 G HN 0.239 nan 8.290 nan 0.000 0.527 1130 Y N -0.262 120.022 120.300 -0.026 0.000 2.309 1130 Y HA 0.600 5.140 4.550 -0.016 0.000 0.327 1130 Y C 0.891 176.908 175.900 0.194 0.000 1.172 1130 Y CA -0.817 57.308 58.100 0.042 0.000 1.280 1130 Y CB 0.863 39.341 38.460 0.031 0.000 1.234 1130 Y HN 0.089 nan 8.280 nan 0.000 0.512 1131 L N 4.770 126.184 121.223 0.319 0.000 2.312 1131 L HA 0.333 4.664 4.340 -0.016 0.000 0.281 1131 L C -0.513 176.561 176.870 0.341 0.000 1.070 1131 L CA -0.519 54.490 54.840 0.283 0.000 0.805 1131 L CB 0.068 42.231 42.059 0.175 0.000 1.174 1131 L HN 0.626 nan 8.230 nan 0.000 0.434 1132 Y N -0.910 119.490 120.300 0.167 0.000 2.689 1132 Y HA 0.800 5.341 4.550 -0.015 0.000 0.333 1132 Y C -0.483 175.503 175.900 0.143 0.000 1.190 1132 Y CA -1.364 56.813 58.100 0.129 0.000 1.063 1132 Y CB 1.140 39.664 38.460 0.106 0.000 1.294 1132 Y HN 0.515 nan 8.280 nan 0.000 0.466 1133 T N -0.372 114.293 114.554 0.186 0.000 2.829 1133 T HA 0.628 4.968 4.350 -0.016 0.000 0.282 1133 T C -0.568 174.251 174.700 0.197 0.000 0.990 1133 T CA -0.606 61.556 62.100 0.103 0.000 1.028 1133 T CB 1.449 70.392 68.868 0.125 0.000 0.951 1133 T HN 0.840 nan 8.240 nan 0.000 0.460 1134 S N 1.070 116.863 115.700 0.155 0.000 2.500 1134 S HA 0.328 4.789 4.470 -0.016 0.000 0.301 1134 S C 0.761 175.535 174.600 0.289 0.000 1.092 1134 S CA -0.740 57.608 58.200 0.247 0.000 1.030 1134 S CB 1.537 64.859 63.200 0.204 0.000 1.031 1134 S HN 0.828 nan 8.310 nan 0.000 0.483 1135 E N 2.691 123.029 120.200 0.230 0.000 2.112 1135 E HA 0.108 4.449 4.350 -0.016 0.000 0.190 1135 E C -0.080 176.702 176.600 0.303 0.000 0.979 1135 E CA 0.704 57.234 56.400 0.215 0.000 0.814 1135 E CB 0.108 29.883 29.700 0.125 0.000 0.762 1135 E HN 0.548 nan 8.360 nan 0.000 0.460 1136 L N 0.896 122.250 121.223 0.219 0.000 2.343 1136 L HA 0.285 4.616 4.340 -0.016 0.000 0.275 1136 L C -0.253 176.699 176.870 0.136 0.000 1.056 1136 L CA -1.012 53.933 54.840 0.175 0.000 0.804 1136 L CB 0.792 42.820 42.059 -0.053 0.000 1.203 1136 L HN -0.004 nan 8.230 nan 0.000 0.440 1137 F N 2.446 122.317 119.950 -0.132 0.000 2.444 1137 F HA 0.378 4.899 4.527 -0.011 0.000 0.360 1137 F C 0.469 176.184 175.800 -0.142 0.000 1.106 1137 F CA -0.448 57.265 58.000 -0.478 0.000 1.170 1137 F CB 0.628 39.251 39.000 -0.628 0.000 1.113 1137 F HN 0.538 nan 8.300 nan 0.000 0.521 1138 T N 3.262 117.387 114.554 -0.716 0.000 2.831 1138 T HA 0.498 4.839 4.350 -0.016 0.000 0.287 1138 T C -2.377 171.903 174.700 -0.700 0.000 1.070 1138 T CA -1.963 59.809 62.100 -0.547 0.000 1.010 1138 T CB 1.786 70.538 68.868 -0.193 0.000 1.264 1138 T HN 0.191 nan 8.240 nan 0.000 0.532 1139 P HA 0.003 nan 4.420 nan 0.000 0.218 1139 P C 0.954 178.037 177.300 -0.362 0.000 1.148 1139 P CA 1.006 63.873 63.100 -0.389 0.000 0.822 1139 P CB 0.014 31.549 31.700 -0.276 0.000 0.784 1140 E N -1.859 118.188 120.200 -0.256 0.000 2.511 1140 E HA -0.042 4.299 4.350 -0.016 0.000 0.196 1140 E C 0.825 177.263 176.600 -0.270 0.000 1.066 1140 E CA 0.281 56.573 56.400 -0.181 0.000 0.871 1140 E CB -0.368 29.392 29.700 0.099 0.000 0.863 1140 E HN 0.297 nan 8.360 nan 0.000 0.520 1141 C N 0.865 119.987 119.300 -0.298 0.000 2.791 1141 C HA 0.150 4.601 4.460 -0.016 0.000 0.270 1141 C C 0.776 175.759 174.990 -0.012 0.000 1.257 1141 C CA -0.400 58.554 59.018 -0.105 0.000 1.699 1141 C CB -0.564 27.143 27.740 -0.055 0.000 1.904 1141 C HN 0.153 nan 8.230 nan 0.000 0.603 1142 K N 0.947 121.202 120.400 -0.241 0.000 2.234 1142 K HA 0.466 4.777 4.320 -0.016 0.000 0.282 1142 K C -1.164 175.226 176.600 -0.349 0.000 1.039 1142 K CA 0.309 56.536 56.287 -0.101 0.000 0.928 1142 K CB 0.657 33.092 32.500 -0.109 0.000 1.039 1142 K HN 0.145 nan 8.250 nan 0.000 0.470 1143 F N 1.937 121.920 119.950 0.056 0.000 2.518 1143 F HA 0.260 4.778 4.527 -0.016 0.000 0.323 1143 F C 0.325 176.182 175.800 0.094 0.000 1.129 1143 F CA -0.940 57.102 58.000 0.071 0.000 0.920 1143 F CB 1.688 40.757 39.000 0.115 0.000 1.160 1143 F HN 0.285 nan 8.300 nan 0.000 0.440 1144 K N 3.320 123.833 120.400 0.187 0.000 2.339 1144 K HA 0.155 4.466 4.320 -0.016 0.000 0.286 1144 K C -0.446 176.253 176.600 0.164 0.000 1.050 1144 K CA -0.175 56.186 56.287 0.123 0.000 0.956 1144 K CB 0.732 33.253 32.500 0.035 0.000 0.990 1144 K HN 0.768 nan 8.250 nan 0.000 0.475 1145 E N 2.464 122.742 120.200 0.129 0.000 2.174 1145 E HA 0.164 4.504 4.350 -0.016 0.000 0.282 1145 E C -1.355 175.248 176.600 0.006 0.000 0.992 1145 E CA -0.491 55.923 56.400 0.023 0.000 0.803 1145 E CB 1.229 30.984 29.700 0.092 0.000 1.090 1145 E HN 0.522 nan 8.360 nan 0.000 0.396 1146 S N 2.686 118.371 115.700 -0.024 0.000 2.557 1146 S HA 0.284 4.745 4.470 -0.016 0.000 0.291 1146 S C -0.622 174.011 174.600 0.055 0.000 1.116 1146 S CA -0.940 57.294 58.200 0.055 0.000 0.992 1146 S CB 1.518 64.808 63.200 0.150 0.000 1.028 1146 S HN 0.492 nan 8.310 nan 0.000 0.484 1147 V N 1.483 121.430 119.914 0.055 0.000 2.614 1147 V HA 0.705 4.816 4.120 -0.016 0.000 0.291 1147 V C -0.680 175.478 176.094 0.106 0.000 1.049 1147 V CA -0.251 62.082 62.300 0.055 0.000 1.038 1147 V CB 0.351 32.172 31.823 -0.005 0.000 0.980 1147 V HN 0.733 nan 8.190 nan 0.000 0.481 1148 F N 2.885 122.812 119.950 -0.038 0.000 2.539 1148 F HA 0.513 5.031 4.527 -0.016 0.000 0.318 1148 F C 0.605 176.370 175.800 -0.058 0.000 1.135 1148 F CA -0.532 57.417 58.000 -0.086 0.000 0.915 1148 F CB 1.560 40.429 39.000 -0.217 0.000 1.176 1148 F HN 0.910 nan 8.300 nan 0.000 0.440 1149 E N 4.388 124.198 120.200 -0.649 0.000 2.297 1149 E HA -0.386 3.955 4.350 -0.016 0.000 0.228 1149 E C 0.438 176.874 176.600 -0.274 0.000 1.213 1149 E CA 1.064 57.243 56.400 -0.369 0.000 0.712 1149 E CB -1.004 28.637 29.700 -0.098 0.000 1.202 1149 E HN 0.966 nan 8.360 nan 0.000 0.376 1150 N N -2.958 115.529 118.700 -0.355 0.000 1.922 1150 N HA -0.338 4.393 4.740 -0.016 0.000 0.219 1150 N C 0.727 175.871 175.510 -0.610 0.000 0.931 1150 N CA 2.647 55.363 53.050 -0.557 0.000 3.603 1150 N CB -1.299 36.645 38.487 -0.905 0.000 0.737 1150 N HN 0.464 nan 8.380 nan 0.000 0.353 1151 Y N -1.857 118.338 120.300 -0.174 0.000 2.507 1151 Y HA 0.337 4.877 4.550 -0.017 0.000 0.263 1151 Y C 0.349 176.090 175.900 -0.265 0.000 1.093 1151 Y CA -0.194 57.744 58.100 -0.269 0.000 1.285 1151 Y CB 0.216 38.416 38.460 -0.434 0.000 1.115 1151 Y HN 0.067 nan 8.280 nan 0.000 0.533 1152 Y N 0.333 120.728 120.300 0.158 0.000 2.432 1152 Y HA 0.487 5.027 4.550 -0.015 0.000 0.322 1152 Y C 0.201 176.168 175.900 0.111 0.000 1.246 1152 Y CA -2.068 56.125 58.100 0.154 0.000 1.268 1152 Y CB 1.048 39.572 38.460 0.107 0.000 1.276 1152 Y HN -0.279 nan 8.280 nan 0.000 0.499 1153 V N -1.563 118.536 119.914 0.307 0.000 2.876 1153 V HA 0.907 5.018 4.120 -0.016 0.000 0.312 1153 V C -0.574 175.536 176.094 0.026 0.000 1.085 1153 V CA -0.838 61.507 62.300 0.076 0.000 0.945 1153 V CB 1.443 33.221 31.823 -0.075 0.000 1.017 1153 V HN 0.862 nan 8.190 nan 0.000 0.428 1154 T N 0.401 114.888 114.554 -0.112 0.000 2.908 1154 T HA 0.808 5.149 4.350 -0.016 0.000 0.290 1154 T C -1.378 173.173 174.700 -0.248 0.000 1.034 1154 T CA -0.542 61.583 62.100 0.041 0.000 1.010 1154 T CB 1.773 70.791 68.868 0.250 0.000 1.068 1154 T HN 0.738 nan 8.240 nan 0.000 0.481 1155 Y N 0.954 121.466 120.300 0.354 0.000 2.338 1155 Y HA 0.609 5.149 4.550 -0.017 0.000 0.333 1155 Y C 0.426 176.498 175.900 0.287 0.000 0.968 1155 Y CA -0.740 57.495 58.100 0.226 0.000 1.123 1155 Y CB 2.251 40.667 38.460 -0.074 0.000 1.165 1155 Y HN 1.044 nan 8.280 nan 0.000 0.452 1156 S N 0.384 116.233 115.700 0.247 0.000 2.599 1156 S HA 0.616 5.076 4.470 -0.016 0.000 0.294 1156 S C -0.427 174.155 174.600 -0.031 0.000 1.094 1156 S CA -1.097 57.030 58.200 -0.121 0.000 0.931 1156 S CB 1.765 64.426 63.200 -0.899 0.000 1.093 1156 S HN 0.549 nan 8.310 nan 0.000 0.488 1157 S N 0.943 116.577 115.700 -0.111 0.000 2.560 1157 S HA 0.158 4.619 4.470 -0.016 0.000 0.284 1157 S C 0.930 175.362 174.600 -0.279 0.000 1.327 1157 S CA -0.465 57.584 58.200 -0.253 0.000 1.055 1157 S CB -0.076 63.076 63.200 -0.081 0.000 0.868 1157 S HN 0.683 nan 8.310 nan 0.000 0.506 1158 M N 4.134 123.531 119.600 -0.338 0.000 2.510 1158 M HA 0.148 4.618 4.480 -0.016 0.000 0.256 1158 M C 1.385 177.484 176.300 -0.335 0.000 1.132 1158 M CA 0.794 55.928 55.300 -0.275 0.000 1.105 1158 M CB -0.654 31.805 32.600 -0.236 0.000 1.375 1158 M HN 0.872 nan 8.290 nan 0.000 0.477 1159 I N -4.357 115.914 120.570 -0.498 0.000 4.323 1159 I HA 0.153 4.313 4.170 -0.016 0.000 0.328 1159 I C -0.438 175.236 176.117 -0.738 0.000 1.310 1159 I CA -0.212 60.705 61.300 -0.638 0.000 1.186 1159 I CB 0.363 37.870 38.000 -0.821 0.000 1.130 1159 I HN -0.172 nan 8.210 nan 0.000 0.411 1160 Y N 3.421 123.473 120.300 -0.413 0.000 2.429 1160 Y HA 0.777 5.317 4.550 -0.015 0.000 0.342 1160 Y C 0.169 175.430 175.900 -1.065 0.000 1.004 1160 Y CA -1.338 56.300 58.100 -0.771 0.000 1.075 1160 Y CB 1.279 39.195 38.460 -0.907 0.000 1.214 1160 Y HN 0.174 nan 8.280 nan 0.000 0.455 1161 R N -0.214 119.615 120.500 -1.117 0.000 2.752 1161 R HA 0.382 4.713 4.340 -0.016 0.000 0.277 1161 R C -1.562 174.455 176.300 -0.471 0.000 1.024 1161 R CA -1.253 54.306 56.100 -0.901 0.000 0.866 1161 R CB 0.938 31.032 30.300 -0.344 0.000 1.278 1161 R HN 0.356 nan 8.270 nan 0.000 0.473 1162 Q N 1.005 120.822 119.800 0.028 0.000 2.274 1162 Q HA 0.032 4.363 4.340 -0.016 0.000 0.280 1162 Q C 1.099 177.140 176.000 0.068 0.000 1.047 1162 Q CA 1.163 57.089 55.803 0.206 0.000 0.907 1162 Q CB 1.292 30.178 28.738 0.247 0.000 1.171 1162 Q HN 0.863 nan 8.270 nan 0.000 0.381 1163 Q N 2.499 122.343 119.800 0.073 0.000 2.364 1163 Q HA -0.152 4.179 4.340 -0.016 0.000 0.207 1163 Q C 1.841 177.864 176.000 0.038 0.000 0.970 1163 Q CA 1.988 57.811 55.803 0.034 0.000 0.888 1163 Q CB -0.659 28.103 28.738 0.040 0.000 0.951 1163 Q HN 0.815 nan 8.270 nan 0.000 0.469 1164 Q N -0.104 119.731 119.800 0.057 0.000 2.178 1164 Q HA 0.058 4.389 4.340 -0.016 0.000 0.195 1164 Q C 2.415 178.442 176.000 0.045 0.000 0.960 1164 Q CA 1.929 57.761 55.803 0.048 0.000 0.843 1164 Q CB -0.349 28.421 28.738 0.054 0.000 0.927 1164 Q HN 1.126 nan 8.270 nan 0.000 0.487 1165 S N -2.746 112.990 115.700 0.059 0.000 2.492 1165 S HA 0.431 4.891 4.470 -0.016 0.000 0.218 1165 S C 1.850 176.481 174.600 0.052 0.000 1.016 1165 S CA 1.195 59.429 58.200 0.056 0.000 0.916 1165 S CB 0.559 63.801 63.200 0.070 0.000 0.791 1165 S HN 1.864 nan 8.310 nan 0.000 0.513 1166 G N 1.743 110.572 108.800 0.049 0.000 2.157 1166 G HA2 -0.298 3.653 3.960 -0.016 0.000 0.248 1166 G HA3 -0.298 3.653 3.960 -0.016 0.000 0.248 1166 G C 0.084 175.016 174.900 0.053 0.000 0.979 1166 G CA 0.089 45.205 45.100 0.025 0.000 0.650 1166 G HN 0.727 nan 8.290 nan 0.000 0.529 1167 R N 1.024 121.588 120.500 0.107 0.000 2.522 1167 R HA 0.404 4.734 4.340 -0.016 0.000 0.284 1167 R C 1.268 177.704 176.300 0.227 0.000 1.032 1167 R CA 0.548 56.754 56.100 0.176 0.000 1.049 1167 R CB -0.074 30.343 30.300 0.195 0.000 0.956 1167 R HN 0.385 nan 8.270 nan 0.000 0.422 1168 G N 3.202 112.161 108.800 0.265 0.000 2.667 1168 G HA2 0.058 4.008 3.960 -0.016 0.000 0.250 1168 G HA3 0.058 4.008 3.960 -0.016 0.000 0.250 1168 G C -1.160 174.013 174.900 0.456 0.000 1.212 1168 G CA -0.587 44.622 45.100 0.182 0.000 0.874 1168 G HN 0.560 nan 8.290 nan 0.000 0.561 1169 W N -0.135 121.124 121.300 -0.067 0.000 2.429 1169 W HA 0.603 5.253 4.660 -0.016 0.000 0.314 1169 W C -1.033 175.440 176.519 -0.078 0.000 1.062 1169 W CA -1.182 56.187 57.345 0.040 0.000 1.211 1169 W CB 0.666 30.148 29.460 0.037 0.000 1.305 1169 W HN 0.317 nan 8.180 nan 0.000 0.476 1170 Y N 2.195 122.665 120.300 0.283 0.000 2.562 1170 Y HA 0.478 5.018 4.550 -0.016 0.000 0.343 1170 Y C -0.045 175.995 175.900 0.233 0.000 1.025 1170 Y CA -1.584 56.672 58.100 0.261 0.000 1.082 1170 Y CB 1.189 39.759 38.460 0.184 0.000 1.264 1170 Y HN 0.143 nan 8.280 nan 0.000 0.478 1171 L N 1.881 123.370 121.223 0.443 0.000 2.367 1171 L HA 0.713 5.043 4.340 -0.016 0.000 0.275 1171 L C 0.071 177.173 176.870 0.386 0.000 1.129 1171 L CA 0.603 55.623 54.840 0.299 0.000 0.839 1171 L CB -0.134 41.976 42.059 0.085 0.000 1.133 1171 L HN 0.709 nan 8.230 nan 0.000 0.453 1172 G N 5.160 114.120 108.800 0.267 0.000 2.720 1172 G HA2 0.563 4.514 3.960 -0.016 0.000 0.295 1172 G HA3 0.563 4.514 3.960 -0.016 0.000 0.295 1172 G C -2.041 172.914 174.900 0.093 0.000 1.437 1172 G CA -0.783 44.420 45.100 0.172 0.000 0.886 1172 G HN 0.652 nan 8.290 nan 0.000 0.509 1173 L N 1.486 122.698 121.223 -0.017 0.000 2.365 1173 L HA 0.402 4.733 4.340 -0.016 0.000 0.273 1173 L C 0.038 176.848 176.870 -0.100 0.000 1.000 1173 L CA -1.244 53.572 54.840 -0.040 0.000 0.819 1173 L CB 2.233 44.279 42.059 -0.022 0.000 1.284 1173 L HN 0.795 nan 8.230 nan 0.000 0.418 1174 N N 1.846 120.495 118.700 -0.085 0.000 2.322 1174 N HA 0.114 4.844 4.740 -0.016 0.000 0.270 1174 N C 0.362 175.830 175.510 -0.070 0.000 1.286 1174 N CA -0.390 52.609 53.050 -0.085 0.000 0.948 1174 N CB 0.472 38.918 38.487 -0.068 0.000 1.164 1174 N HN 0.390 nan 8.380 nan 0.000 0.551 1175 K N -1.104 119.269 120.400 -0.044 0.000 2.362 1175 K HA -0.068 4.243 4.320 -0.016 0.000 0.200 1175 K C 0.327 176.969 176.600 0.071 0.000 1.046 1175 K CA 1.127 57.422 56.287 0.014 0.000 0.952 1175 K CB -0.042 32.459 32.500 0.001 0.000 0.753 1175 K HN 0.500 nan 8.250 nan 0.000 0.466 1176 E N -0.513 119.667 120.200 -0.034 0.000 2.479 1176 E HA 0.076 4.417 4.350 -0.016 0.000 0.193 1176 E C 0.608 176.933 176.600 -0.458 0.000 1.049 1176 E CA 0.253 56.594 56.400 -0.098 0.000 0.870 1176 E CB 0.714 30.367 29.700 -0.079 0.000 0.944 1176 E HN 0.364 nan 8.360 nan 0.000 0.492 1177 G N 1.254 109.736 108.800 -0.531 0.000 2.176 1177 G HA2 -0.319 3.631 3.960 -0.016 0.000 0.252 1177 G HA3 -0.319 3.631 3.960 -0.016 0.000 0.252 1177 G C -0.304 174.349 174.900 -0.411 0.000 1.024 1177 G CA 0.159 44.747 45.100 -0.854 0.000 0.755 1177 G HN 0.306 nan 8.290 nan 0.000 0.507 1178 E N -0.773 119.293 120.200 -0.224 0.000 2.204 1178 E HA 0.564 4.905 4.350 -0.016 0.000 0.276 1178 E C 0.098 176.667 176.600 -0.051 0.000 0.974 1178 E CA -1.212 55.120 56.400 -0.114 0.000 0.815 1178 E CB 1.911 31.562 29.700 -0.082 0.000 1.119 1178 E HN 0.177 nan 8.360 nan 0.000 0.393 1179 I N 2.660 123.225 120.570 -0.008 0.000 2.648 1179 I HA -0.015 4.146 4.170 -0.016 0.000 0.284 1179 I C -0.399 175.734 176.117 0.026 0.000 1.153 1179 I CA 0.812 62.130 61.300 0.029 0.000 1.426 1179 I CB 0.156 38.190 38.000 0.056 0.000 1.381 1179 I HN 0.521 nan 8.210 nan 0.000 0.571 1180 M N 6.120 125.733 119.600 0.022 0.000 2.654 1180 M HA 0.383 4.854 4.480 -0.016 0.000 0.310 1180 M C -0.009 176.254 176.300 -0.061 0.000 1.211 1180 M CA -0.889 54.411 55.300 -0.000 0.000 0.947 1180 M CB 1.212 33.815 32.600 0.004 0.000 1.647 1180 M HN 0.377 nan 8.290 nan 0.000 0.481 1181 K N 0.304 120.589 120.400 -0.190 0.000 2.350 1181 K HA 0.186 4.497 4.320 -0.016 0.000 0.279 1181 K C 1.106 177.468 176.600 -0.397 0.000 1.027 1181 K CA 0.132 56.133 56.287 -0.477 0.000 0.969 1181 K CB 0.881 32.805 32.500 -0.960 0.000 0.954 1181 K HN 0.805 nan 8.250 nan 0.000 0.474 1182 G N 3.314 111.908 108.800 -0.343 0.000 2.469 1182 G HA2 -0.321 3.630 3.960 -0.016 0.000 0.219 1182 G HA3 -0.321 3.630 3.960 -0.016 0.000 0.219 1182 G C 1.009 175.687 174.900 -0.369 0.000 1.150 1182 G CA 1.034 46.028 45.100 -0.176 0.000 0.763 1182 G HN 0.879 nan 8.290 nan 0.000 0.561 1183 N N 0.040 118.151 118.700 -0.981 0.000 2.571 1183 N HA -0.048 4.683 4.740 -0.016 0.000 0.189 1183 N C 1.271 176.625 175.510 -0.260 0.000 1.154 1183 N CA 0.794 53.282 53.050 -0.937 0.000 0.907 1183 N CB -0.657 37.045 38.487 -1.309 0.000 0.977 1183 N HN 0.604 nan 8.380 nan 0.000 0.449 1184 H N -0.791 118.115 119.070 -0.273 0.000 2.648 1184 H HA 0.272 4.819 4.556 -0.016 0.000 0.265 1184 H C -0.169 175.094 175.328 -0.108 0.000 0.961 1184 H CA -0.382 55.565 56.048 -0.168 0.000 1.185 1184 H CB 1.096 30.754 29.762 -0.173 0.000 1.449 1184 H HN -0.019 nan 8.280 nan 0.000 0.523 1185 V N 2.810 122.750 119.914 0.043 0.000 2.364 1185 V HA 0.109 4.220 4.120 -0.016 0.000 0.272 1185 V C 0.031 176.122 176.094 -0.006 0.000 1.036 1185 V CA -0.489 61.820 62.300 0.013 0.000 0.880 1185 V CB 1.192 33.059 31.823 0.072 0.000 0.991 1185 V HN 0.203 nan 8.190 nan 0.000 0.460 1186 K N 3.317 123.638 120.400 -0.133 0.000 2.130 1186 K HA 0.339 4.650 4.320 -0.016 0.000 0.268 1186 K C 0.981 177.305 176.600 -0.460 0.000 0.983 1186 K CA -0.644 55.522 56.287 -0.203 0.000 0.893 1186 K CB 1.735 34.155 32.500 -0.134 0.000 1.066 1186 K HN 0.481 nan 8.250 nan 0.000 0.450 1187 K N 1.762 121.781 120.400 -0.635 0.000 2.152 1187 K HA -0.179 4.131 4.320 -0.016 0.000 0.206 1187 K C 1.063 177.347 176.600 -0.527 0.000 1.048 1187 K CA 1.843 57.672 56.287 -0.764 0.000 0.933 1187 K CB 0.101 32.267 32.500 -0.556 0.000 0.721 1187 K HN 0.570 nan 8.250 nan 0.000 0.447 1188 N N -0.187 118.312 118.700 -0.334 0.000 2.336 1188 N HA -0.019 4.712 4.740 -0.016 0.000 0.189 1188 N C -0.233 175.088 175.510 -0.315 0.000 1.113 1188 N CA 0.276 53.180 53.050 -0.244 0.000 0.858 1188 N CB -0.058 38.460 38.487 0.052 0.000 0.970 1188 N HN 0.016 nan 8.380 nan 0.000 0.471 1189 K N 1.213 121.302 120.400 -0.517 0.000 2.138 1189 K HA 0.454 4.764 4.320 -0.016 0.000 0.263 1189 K C -2.035 173.957 176.600 -1.012 0.000 0.965 1189 K CA -1.903 54.066 56.287 -0.531 0.000 0.868 1189 K CB 0.530 32.816 32.500 -0.357 0.000 1.083 1189 K HN -0.135 nan 8.250 nan 0.000 0.443 1190 P HA -0.236 nan 4.420 nan 0.000 0.217 1190 P C 1.386 178.259 177.300 -0.711 0.000 1.148 1190 P CA 1.865 64.520 63.100 -0.741 0.000 0.828 1190 P CB 0.243 31.732 31.700 -0.352 0.000 0.783 1191 A N -0.029 122.467 122.820 -0.539 0.000 1.986 1191 A HA -0.160 4.151 4.320 -0.016 0.000 0.220 1191 A C 2.203 179.510 177.584 -0.462 0.000 1.171 1191 A CA 2.115 53.905 52.037 -0.412 0.000 0.640 1191 A CB -1.462 17.379 19.000 -0.266 0.000 0.811 1191 A HN 0.249 nan 8.150 nan 0.000 0.451 1192 A N -1.255 121.231 122.820 -0.555 0.000 2.218 1192 A HA 0.193 4.503 4.320 -0.016 0.000 0.209 1192 A C 0.598 178.040 177.584 -0.237 0.000 1.168 1192 A CA -0.230 51.614 52.037 -0.323 0.000 0.804 1192 A CB -0.432 18.349 19.000 -0.365 0.000 0.834 1192 A HN 0.721 nan 8.150 nan 0.000 0.482 1193 H N -1.428 117.326 119.070 -0.526 0.000 2.562 1193 H HA 0.498 5.044 4.556 -0.016 0.000 0.314 1193 H C -1.384 173.612 175.328 -0.554 0.000 1.079 1193 H CA -0.421 55.349 56.048 -0.464 0.000 1.349 1193 H CB 0.641 29.969 29.762 -0.724 0.000 1.432 1193 H HN 0.303 nan 8.280 nan 0.000 0.479 1194 F N 2.258 122.353 119.950 0.242 0.000 2.540 1194 F HA 0.205 4.723 4.527 -0.015 0.000 0.317 1194 F C -0.570 175.489 175.800 0.431 0.000 1.104 1194 F CA -1.048 57.122 58.000 0.282 0.000 0.913 1194 F CB 1.588 40.761 39.000 0.289 0.000 1.170 1194 F HN 0.324 nan 8.300 nan 0.000 0.450 1195 L N 6.197 127.778 121.223 0.596 0.000 2.264 1195 L HA 0.608 4.939 4.340 -0.016 0.000 0.287 1195 L C -2.679 174.419 176.870 0.380 0.000 1.039 1195 L CA -2.327 52.782 54.840 0.449 0.000 0.829 1195 L CB 0.570 42.889 42.059 0.432 0.000 1.211 1195 L HN 0.216 nan 8.230 nan 0.000 0.427 1196 P HA 0.179 nan 4.420 nan 0.000 0.271 1196 P C -1.329 176.096 177.300 0.208 0.000 1.216 1196 P CA 0.039 63.296 63.100 0.261 0.000 0.771 1196 P CB 0.386 32.222 31.700 0.226 0.000 0.864 1197 K N 4.363 124.889 120.400 0.210 0.000 2.562 1197 K HA 0.334 4.644 4.320 -0.016 0.000 0.206 1197 K C -2.538 174.147 176.600 0.142 0.000 1.033 1197 K CA -1.847 54.539 56.287 0.164 0.000 1.029 1197 K CB 0.868 33.481 32.500 0.189 0.000 1.393 1197 K HN 0.324 nan 8.250 nan 0.000 0.539 1198 P HA -0.076 nan 4.420 nan 0.000 0.267 1198 P C 0.068 177.415 177.300 0.079 0.000 1.200 1198 P CA -0.204 62.957 63.100 0.101 0.000 0.772 1198 P CB 0.659 32.413 31.700 0.090 0.000 0.855 1199 L N 2.764 124.031 121.223 0.073 0.000 2.433 1199 L HA 0.324 4.655 4.340 -0.016 0.000 0.200 1199 L C 0.258 177.153 176.870 0.041 0.000 1.059 1199 L CA 1.571 56.441 54.840 0.049 0.000 0.835 1199 L CB -0.123 41.962 42.059 0.043 0.000 1.076 1199 L HN 0.463 nan 8.230 nan 0.000 0.481 1200 K N -2.273 118.158 120.400 0.051 0.000 2.660 1200 K HA 0.409 4.719 4.320 -0.016 0.000 0.285 1200 K C -1.593 175.041 176.600 0.056 0.000 0.997 1200 K CA -0.867 55.444 56.287 0.040 0.000 0.861 1200 K CB 1.074 33.585 32.500 0.019 0.000 1.469 1200 K HN -0.242 nan 8.250 nan 0.000 0.395 1201 V N 0.613 120.553 119.914 0.043 0.000 2.686 1201 V HA 0.769 4.879 4.120 -0.016 0.000 0.295 1201 V C -0.001 176.100 176.094 0.012 0.000 1.057 1201 V CA 0.162 62.494 62.300 0.054 0.000 1.012 1201 V CB 1.029 32.878 31.823 0.044 0.000 1.006 1201 V HN 0.966 nan 8.190 nan 0.000 0.477 1202 A N 4.650 127.470 122.820 -0.001 0.000 2.602 1202 A HA 0.891 5.202 4.320 -0.016 0.000 0.290 1202 A C -1.132 176.281 177.584 -0.285 0.000 1.114 1202 A CA -0.808 51.115 52.037 -0.190 0.000 0.683 1202 A CB 1.849 20.640 19.000 -0.348 0.000 1.281 1202 A HN 0.586 nan 8.150 nan 0.000 0.416 1203 M N 0.773 120.141 119.600 -0.387 0.000 2.300 1203 M HA 0.534 5.005 4.480 -0.016 0.000 0.348 1203 M C -1.512 174.505 176.300 -0.473 0.000 1.151 1203 M CA -0.127 55.014 55.300 -0.266 0.000 1.046 1203 M CB 0.437 32.957 32.600 -0.133 0.000 1.647 1203 M HN 0.631 nan 8.290 nan 0.000 0.451 1204 Y N -0.059 120.242 120.300 0.000 0.000 2.545 1204 Y HA 0.452 5.003 4.550 0.001 0.000 0.348 1204 Y C 0.147 176.044 175.900 -0.004 0.000 1.002 1204 Y CA -0.994 57.104 58.100 -0.002 0.000 1.039 1204 Y CB 1.728 40.184 38.460 -0.006 0.000 1.271 1204 Y HN 0.516 nan 8.280 nan 0.000 0.467 1205 K N 1.953 122.452 120.400 0.165 0.000 2.276 1205 K HA 0.095 4.405 4.320 -0.016 0.000 0.283 1205 K C -0.209 176.438 176.600 0.079 0.000 1.044 1205 K CA -0.349 55.993 56.287 0.093 0.000 0.944 1205 K CB 0.645 33.191 32.500 0.076 0.000 1.012 1205 K HN 0.801 nan 8.250 nan 0.000 0.472 1206 E N 5.386 125.611 120.200 0.040 0.000 2.498 1206 E HA 0.032 4.372 4.350 -0.016 0.000 0.252 1206 E C -2.104 174.477 176.600 -0.031 0.000 1.025 1206 E CA -1.577 54.817 56.400 -0.010 0.000 0.938 1206 E CB 0.412 30.111 29.700 -0.002 0.000 0.947 1206 E HN 0.339 nan 8.360 nan 0.000 0.478 1207 P HA -0.089 nan 4.420 nan 0.000 0.264 1207 P C -0.859 176.454 177.300 0.022 0.000 1.183 1207 P CA 0.155 63.183 63.100 -0.120 0.000 0.763 1207 P CB 0.798 32.158 31.700 -0.568 0.000 0.807 1208 S N 2.988 118.751 115.700 0.105 0.000 2.498 1208 S HA 0.149 4.609 4.470 -0.016 0.000 0.281 1208 S C -0.156 174.477 174.600 0.057 0.000 1.265 1208 S CA -0.565 57.665 58.200 0.050 0.000 1.071 1208 S CB -0.459 62.778 63.200 0.062 0.000 0.894 1208 S HN 0.318 nan 8.310 nan 0.000 0.491 1209 L N 7.798 129.002 121.223 -0.032 0.000 2.290 1209 L HA 0.461 4.792 4.340 -0.016 0.000 0.284 1209 L C -0.447 176.200 176.870 -0.371 0.000 1.078 1209 L CA 0.254 55.044 54.840 -0.084 0.000 0.815 1209 L CB 0.592 42.628 42.059 -0.038 0.000 1.162 1209 L HN 0.695 nan 8.230 nan 0.000 0.435 1210 H N 3.435 122.455 119.070 -0.084 0.000 2.495 1210 H HA 0.370 4.916 4.556 -0.016 0.000 0.348 1210 H C -0.944 174.323 175.328 -0.101 0.000 1.113 1210 H CA -0.902 55.109 56.048 -0.062 0.000 1.195 1210 H CB 1.582 31.328 29.762 -0.027 0.000 1.521 1210 H HN 0.604 nan 8.280 nan 0.000 0.509 1211 D N 2.001 122.419 120.400 0.029 0.000 2.360 1211 D HA 0.118 4.749 4.640 -0.016 0.000 0.242 1211 D C 1.002 177.306 176.300 0.007 0.000 1.184 1211 D CA -0.185 53.807 54.000 -0.014 0.000 0.930 1211 D CB 1.524 42.316 40.800 -0.013 0.000 1.161 1211 D HN 0.277 nan 8.370 nan 0.000 0.447 1212 L N 0.000 121.217 121.223 -0.011 0.000 2.949 1212 L HA 0.000 4.331 4.340 -0.016 0.000 0.249 1212 L CA 0.000 54.846 54.840 0.009 0.000 0.813 1212 L CB 0.000 42.069 42.059 0.017 0.000 0.961 1212 L HN 0.000 nan 8.230 nan 0.000 0.502