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 1oxk_1_F DATA FIRST_RESID 1087 DATA SEQUENCE SVKILVVEDN HVNQEVIKRM LNLEGIENIE LACDGQEAFD KVKELTSKGE DATA SEQUENCE NYNMIFMDVQ MPKVDGLLST KMIRRDLGYT SPIVALTAFA DDSNIKECLE DATA SEQUENCE SGMNGFLSKP IKRPKLKTIL TEFCAAYQ 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 1087 S HA 0.000 nan 4.470 nan 0.000 0.327 1087 S C 0.000 174.638 174.600 0.064 0.000 1.055 1087 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1087 S CB 0.000 63.217 63.200 0.027 0.000 0.593 1088 V N 1.971 121.938 119.914 0.088 0.000 2.461 1088 V HA 0.590 4.710 4.120 -0.000 0.000 0.275 1088 V C 0.302 176.472 176.094 0.126 0.000 1.047 1088 V CA -0.207 62.164 62.300 0.119 0.000 0.955 1088 V CB 1.235 33.151 31.823 0.155 0.000 0.988 1088 V HN 0.555 nan 8.190 nan 0.000 0.471 1089 K N 5.091 125.583 120.400 0.153 0.000 2.426 1089 K HA 0.712 5.032 4.320 -0.000 0.000 0.254 1089 K C -1.461 175.335 176.600 0.326 0.000 0.936 1089 K CA -0.540 55.870 56.287 0.206 0.000 0.801 1089 K CB 1.579 34.167 32.500 0.146 0.000 1.139 1089 K HN 0.632 nan 8.250 nan 0.000 0.424 1090 I N 4.510 125.254 120.570 0.290 0.000 2.545 1090 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 1090 I C -1.158 174.981 176.117 0.036 0.000 1.040 1090 I CA -1.321 60.104 61.300 0.209 0.000 1.068 1090 I CB 1.872 40.002 38.000 0.216 0.000 1.251 1090 I HN 0.477 nan 8.210 nan 0.000 0.424 1091 L N 7.871 128.912 121.223 -0.304 0.000 2.282 1091 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 1091 L C -0.872 175.917 176.870 -0.134 0.000 1.033 1091 L CA -0.298 54.235 54.840 -0.512 0.000 0.807 1091 L CB 1.507 42.870 42.059 -1.160 0.000 1.209 1091 L HN 0.286 nan 8.230 nan 0.000 0.423 1092 V N 6.182 126.065 119.914 -0.051 0.000 2.357 1092 V HA 0.460 4.580 4.120 -0.000 0.000 0.284 1092 V C -0.465 175.626 176.094 -0.004 0.000 1.018 1092 V CA -0.637 61.684 62.300 0.036 0.000 0.841 1092 V CB 1.690 33.523 31.823 0.018 0.000 0.991 1092 V HN 0.514 nan 8.190 nan 0.000 0.437 1093 V N 4.796 124.717 119.914 0.012 0.000 2.334 1093 V HA 0.608 4.728 4.120 -0.000 0.000 0.281 1093 V C -0.184 175.917 176.094 0.011 0.000 1.016 1093 V CA -0.374 61.923 62.300 -0.004 0.000 0.832 1093 V CB 1.353 33.165 31.823 -0.018 0.000 0.999 1093 V HN 0.835 nan 8.190 nan 0.000 0.439 1094 E N 2.804 123.002 120.200 -0.003 0.000 2.321 1094 E HA 0.227 4.577 4.350 -0.000 0.000 0.278 1094 E C -0.784 175.793 176.600 -0.038 0.000 0.902 1094 E CA -0.386 56.008 56.400 -0.010 0.000 0.758 1094 E CB 2.466 32.162 29.700 -0.007 0.000 1.213 1094 E HN 0.849 nan 8.360 nan 0.000 0.426 1095 D N 1.273 121.647 120.400 -0.042 0.000 2.324 1095 D HA -0.025 4.614 4.640 -0.000 0.000 0.235 1095 D C -0.047 176.187 176.300 -0.110 0.000 1.095 1095 D CA 0.141 54.098 54.000 -0.072 0.000 0.871 1095 D CB 0.208 40.980 40.800 -0.047 0.000 0.906 1095 D HN 0.078 nan 8.370 nan 0.000 0.522 1096 N N 0.032 118.673 118.700 -0.099 0.000 2.430 1096 N HA 0.033 4.773 4.740 -0.000 0.000 0.290 1096 N C 0.369 175.846 175.510 -0.054 0.000 1.063 1096 N CA -0.365 52.624 53.050 -0.101 0.000 0.883 1096 N CB 1.030 39.491 38.487 -0.043 0.000 1.465 1096 N HN -0.136 nan 8.380 nan 0.000 0.493 1097 H N 2.157 121.223 119.070 -0.006 0.000 2.426 1097 H HA -0.084 4.471 4.556 -0.000 0.000 0.298 1097 H C 1.646 176.967 175.328 -0.012 0.000 1.107 1097 H CA 1.261 57.305 56.048 -0.008 0.000 1.298 1097 H CB 0.341 30.100 29.762 -0.005 0.000 1.377 1097 H HN 0.285 nan 8.280 nan 0.000 0.519 1098 V N 1.364 121.343 119.914 0.108 0.000 2.307 1098 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 1098 V C 1.836 177.945 176.094 0.024 0.000 1.045 1098 V CA 1.867 64.198 62.300 0.051 0.000 1.024 1098 V CB -0.319 31.523 31.823 0.031 0.000 0.651 1098 V HN 0.437 nan 8.190 nan 0.000 0.449 1099 N N 0.003 118.711 118.700 0.013 0.000 2.120 1099 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 1099 N C 1.840 177.344 175.510 -0.010 0.000 1.024 1099 N CA 1.245 54.290 53.050 -0.007 0.000 0.852 1099 N CB -0.313 38.166 38.487 -0.014 0.000 1.003 1099 N HN 0.545 nan 8.380 nan 0.000 0.424 1100 Q N 0.439 120.246 119.800 0.011 0.000 2.045 1100 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 1100 Q C 1.524 177.523 176.000 -0.000 0.000 0.991 1100 Q CA 1.168 56.980 55.803 0.015 0.000 0.851 1100 Q CB -0.130 28.649 28.738 0.068 0.000 0.911 1100 Q HN 0.402 nan 8.270 nan 0.000 0.418 1101 E N 0.110 120.318 120.200 0.013 0.000 2.110 1101 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 1101 E C 2.192 178.778 176.600 -0.023 0.000 0.988 1101 E CA 0.795 57.193 56.400 -0.004 0.000 0.804 1101 E CB -0.194 29.507 29.700 0.001 0.000 0.745 1101 E HN 0.183 nan 8.360 nan 0.000 0.458 1102 V N 1.467 121.365 119.914 -0.027 0.000 2.287 1102 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 1102 V C 2.398 178.450 176.094 -0.070 0.000 1.053 1102 V CA 1.552 63.827 62.300 -0.042 0.000 1.027 1102 V CB -0.415 31.384 31.823 -0.041 0.000 0.646 1102 V HN 0.192 nan 8.190 nan 0.000 0.447 1103 I N -0.344 120.171 120.570 -0.091 0.000 2.353 1103 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 1103 I C 2.516 178.548 176.117 -0.142 0.000 1.119 1103 I CA 1.516 62.721 61.300 -0.158 0.000 1.417 1103 I CB -0.360 37.513 38.000 -0.212 0.000 1.078 1103 I HN 0.264 nan 8.210 nan 0.000 0.421 1104 K N 1.127 121.476 120.400 -0.084 0.000 2.026 1104 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 1104 K C 2.372 178.944 176.600 -0.047 0.000 1.048 1104 K CA 1.501 57.755 56.287 -0.054 0.000 0.929 1104 K CB -0.038 32.447 32.500 -0.024 0.000 0.713 1104 K HN -0.050 nan 8.250 nan 0.000 0.439 1105 R N 0.888 121.363 120.500 -0.043 0.000 2.096 1105 R HA -0.074 4.266 4.340 -0.000 0.000 0.240 1105 R C 2.154 178.429 176.300 -0.041 0.000 1.139 1105 R CA 2.031 58.111 56.100 -0.033 0.000 0.952 1105 R CB -0.503 29.779 30.300 -0.030 0.000 0.854 1105 R HN 0.308 nan 8.270 nan 0.000 0.436 1106 M N -0.332 119.228 119.600 -0.066 0.000 2.080 1106 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 1106 M C 2.098 178.357 176.300 -0.069 0.000 1.068 1106 M CA 1.836 57.090 55.300 -0.077 0.000 1.109 1106 M CB -0.321 32.206 32.600 -0.122 0.000 1.342 1106 M HN 0.166 nan 8.290 nan 0.000 0.405 1107 L N -0.328 120.843 121.223 -0.086 0.000 2.017 1107 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 1107 L C 2.192 179.064 176.870 0.005 0.000 1.073 1107 L CA 0.971 55.781 54.840 -0.051 0.000 0.745 1107 L CB -0.938 41.089 42.059 -0.053 0.000 0.894 1107 L HN 0.321 nan 8.230 nan 0.000 0.432 1108 N N 0.115 118.815 118.700 0.001 0.000 2.061 1108 N HA -0.185 4.555 4.740 -0.000 0.000 0.193 1108 N C 1.683 177.207 175.510 0.024 0.000 1.030 1108 N CA 1.229 54.289 53.050 0.017 0.000 0.856 1108 N CB -0.427 38.064 38.487 0.007 0.000 1.023 1108 N HN 0.102 nan 8.380 nan 0.000 0.424 1109 L N 1.489 122.719 121.223 0.012 0.000 2.353 1109 L HA -0.059 4.281 4.340 -0.000 0.000 0.220 1109 L C 1.412 178.306 176.870 0.040 0.000 1.133 1109 L CA 1.350 56.200 54.840 0.017 0.000 0.798 1109 L CB -0.650 41.411 42.059 0.003 0.000 0.922 1109 L HN 0.126 nan 8.230 nan 0.000 0.445 1110 E N -0.697 119.539 120.200 0.060 0.000 2.444 1110 E HA 0.217 4.567 4.350 -0.000 0.000 0.191 1110 E C 1.363 178.074 176.600 0.185 0.000 1.041 1110 E CA 0.607 57.086 56.400 0.132 0.000 0.883 1110 E CB 0.046 29.822 29.700 0.126 0.000 1.024 1110 E HN 0.372 nan 8.360 nan 0.000 0.470 1111 G N 1.616 110.482 108.800 0.110 0.000 2.136 1111 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 1111 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 1111 G C 0.256 175.223 174.900 0.113 0.000 0.989 1111 G CA 0.113 45.270 45.100 0.095 0.000 0.682 1111 G HN 0.272 nan 8.290 nan 0.000 0.522 1112 I N -0.191 120.448 120.570 0.116 0.000 2.377 1112 I HA 0.687 4.857 4.170 -0.000 0.000 0.293 1112 I C 0.967 177.128 176.117 0.074 0.000 0.987 1112 I CA 0.250 61.616 61.300 0.110 0.000 1.185 1112 I CB 1.622 39.696 38.000 0.123 0.000 1.341 1112 I HN 0.224 nan 8.210 nan 0.000 0.455 1113 E N 3.803 124.046 120.200 0.070 0.000 2.603 1113 E HA 0.061 4.410 4.350 -0.000 0.000 0.224 1113 E C 0.443 177.079 176.600 0.059 0.000 0.896 1113 E CA -0.077 56.355 56.400 0.054 0.000 1.224 1113 E CB 0.373 30.099 29.700 0.043 0.000 1.206 1113 E HN 0.577 nan 8.360 nan 0.000 0.576 1114 N N 1.270 120.015 118.700 0.076 0.000 2.719 1114 N HA 0.285 5.024 4.740 -0.000 0.000 0.243 1114 N C -1.154 174.424 175.510 0.113 0.000 1.104 1114 N CA -0.194 52.908 53.050 0.086 0.000 0.981 1114 N CB -0.328 38.210 38.487 0.086 0.000 1.290 1114 N HN 0.357 nan 8.380 nan 0.000 0.513 1115 I N 1.627 122.254 120.570 0.094 0.000 2.418 1115 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 1115 I C 0.168 176.337 176.117 0.087 0.000 1.008 1115 I CA -0.668 60.687 61.300 0.092 0.000 1.104 1115 I CB 1.779 39.813 38.000 0.056 0.000 1.264 1115 I HN 0.152 nan 8.210 nan 0.000 0.438 1116 E N 6.174 126.433 120.200 0.098 0.000 2.222 1116 E HA 0.717 5.067 4.350 -0.000 0.000 0.267 1116 E C -1.225 175.386 176.600 0.018 0.000 0.963 1116 E CA -0.825 55.624 56.400 0.081 0.000 0.837 1116 E CB 2.517 32.316 29.700 0.166 0.000 1.183 1116 E HN 0.390 nan 8.360 nan 0.000 0.403 1117 L N 0.980 122.221 121.223 0.029 0.000 2.354 1117 L HA 0.821 5.161 4.340 -0.000 0.000 0.269 1117 L C -0.724 176.161 176.870 0.025 0.000 1.005 1117 L CA -0.960 53.895 54.840 0.025 0.000 0.819 1117 L CB 1.926 44.020 42.059 0.058 0.000 1.311 1117 L HN 0.541 nan 8.230 nan 0.000 0.423 1118 A N 0.573 123.398 122.820 0.009 0.000 2.449 1118 A HA 0.515 4.835 4.320 -0.000 0.000 0.302 1118 A C -0.103 177.481 177.584 -0.002 0.000 1.048 1118 A CA -0.464 51.579 52.037 0.009 0.000 0.708 1118 A CB 1.602 20.596 19.000 -0.009 0.000 1.274 1118 A HN 0.854 nan 8.150 nan 0.000 0.410 1119 C N 0.836 120.130 119.300 -0.010 0.000 2.673 1119 C HA 0.338 4.798 4.460 -0.000 0.000 0.264 1119 C C 0.533 175.499 174.990 -0.040 0.000 1.304 1119 C CA 0.849 59.835 59.018 -0.054 0.000 1.727 1119 C CB -1.408 26.278 27.740 -0.090 0.000 1.932 1119 C HN 0.940 nan 8.230 nan 0.000 0.563 1120 D N -2.666 117.725 120.400 -0.015 0.000 2.692 1120 D HA 0.311 4.950 4.640 -0.000 0.000 0.303 1120 D C 0.879 177.184 176.300 0.008 0.000 1.278 1120 D CA 0.089 54.085 54.000 -0.007 0.000 0.852 1120 D CB 0.367 41.161 40.800 -0.009 0.000 1.375 1120 D HN -0.098 nan 8.370 nan 0.000 0.453 1121 G N -0.744 108.062 108.800 0.010 0.000 2.422 1121 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 1121 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 1121 G C 1.206 176.137 174.900 0.052 0.000 1.146 1121 G CA 1.478 46.592 45.100 0.022 0.000 0.769 1121 G HN 0.496 nan 8.290 nan 0.000 0.547 1122 Q N 0.596 120.418 119.800 0.037 0.000 2.046 1122 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 1122 Q C 2.318 178.388 176.000 0.117 0.000 0.975 1122 Q CA 2.023 57.862 55.803 0.060 0.000 0.836 1122 Q CB -0.471 28.278 28.738 0.019 0.000 0.896 1122 Q HN 0.633 nan 8.270 nan 0.000 0.428 1123 E N -0.828 119.415 120.200 0.071 0.000 2.077 1123 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 1123 E C 1.739 178.378 176.600 0.065 0.000 0.989 1123 E CA 1.076 57.516 56.400 0.067 0.000 0.800 1123 E CB -0.256 29.468 29.700 0.040 0.000 0.746 1123 E HN 0.445 nan 8.360 nan 0.000 0.452 1124 A N 0.758 123.608 122.820 0.049 0.000 1.883 1124 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 1124 A C 2.042 179.650 177.584 0.040 0.000 1.186 1124 A CA 1.468 53.511 52.037 0.010 0.000 0.624 1124 A CB -1.033 17.957 19.000 -0.016 0.000 0.822 1124 A HN 0.545 nan 8.150 nan 0.000 0.444 1125 F N 1.320 121.247 119.950 -0.038 0.000 2.126 1125 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 1125 F C 1.776 177.573 175.800 -0.005 0.000 1.096 1125 F CA 2.235 60.217 58.000 -0.029 0.000 1.255 1125 F CB -0.192 38.796 39.000 -0.020 0.000 0.997 1125 F HN 0.245 nan 8.300 nan 0.000 0.479 1126 D N 0.485 120.981 120.400 0.160 0.000 2.117 1126 D HA -0.171 4.468 4.640 -0.000 0.000 0.197 1126 D C 2.203 178.481 176.300 -0.036 0.000 0.987 1126 D CA 1.422 55.462 54.000 0.067 0.000 0.829 1126 D CB -0.317 40.553 40.800 0.115 0.000 0.961 1126 D HN 0.373 nan 8.370 nan 0.000 0.460 1127 K N 0.290 120.693 120.400 0.004 0.000 2.057 1127 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 1127 K C 2.198 178.836 176.600 0.062 0.000 1.050 1127 K CA 0.534 56.854 56.287 0.055 0.000 0.935 1127 K CB -0.041 32.524 32.500 0.108 0.000 0.715 1127 K HN -0.004 nan 8.250 nan 0.000 0.439 1128 V N 1.946 121.860 119.914 -0.001 0.000 2.343 1128 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 1128 V C 2.351 178.332 176.094 -0.188 0.000 1.051 1128 V CA 1.720 63.992 62.300 -0.048 0.000 1.036 1128 V CB -0.433 31.265 31.823 -0.208 0.000 0.654 1128 V HN 0.338 nan 8.190 nan 0.000 0.451 1129 K N -0.069 120.123 120.400 -0.346 0.000 2.026 1129 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 1129 K C 2.285 178.792 176.600 -0.155 0.000 1.048 1129 K CA 1.719 57.804 56.287 -0.335 0.000 0.929 1129 K CB -0.181 32.047 32.500 -0.454 0.000 0.713 1129 K HN 0.412 nan 8.250 nan 0.000 0.439 1130 E N 0.890 121.025 120.200 -0.109 0.000 2.023 1130 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 1130 E C 2.117 178.671 176.600 -0.077 0.000 1.003 1130 E CA 1.317 57.679 56.400 -0.064 0.000 0.809 1130 E CB -0.265 29.416 29.700 -0.032 0.000 0.755 1130 E HN 0.373 nan 8.360 nan 0.000 0.449 1131 L N 0.605 121.765 121.223 -0.105 0.000 2.043 1131 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 1131 L C 2.598 179.396 176.870 -0.121 0.000 1.075 1131 L CA 1.495 56.237 54.840 -0.164 0.000 0.752 1131 L CB -0.458 41.387 42.059 -0.357 0.000 0.891 1131 L HN 0.234 nan 8.230 nan 0.000 0.432 1132 T N -0.855 113.639 114.554 -0.101 0.000 2.708 1132 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 1132 T C 1.957 176.626 174.700 -0.052 0.000 1.037 1132 T CA 1.560 63.621 62.100 -0.065 0.000 1.146 1132 T CB -0.194 68.635 68.868 -0.065 0.000 0.865 1132 T HN 0.598 nan 8.240 nan 0.000 0.435 1133 S N 0.582 116.249 115.700 -0.055 0.000 2.547 1133 S HA -0.012 4.457 4.470 -0.000 0.000 0.235 1133 S C 1.699 176.279 174.600 -0.033 0.000 0.980 1133 S CA 0.958 59.136 58.200 -0.037 0.000 0.941 1133 S CB -0.327 62.854 63.200 -0.032 0.000 0.763 1133 S HN 0.448 nan 8.310 nan 0.000 0.532 1134 K N -0.096 120.277 120.400 -0.044 0.000 2.397 1134 K HA 0.358 4.678 4.320 -0.000 0.000 0.202 1134 K C 1.045 177.621 176.600 -0.040 0.000 1.022 1134 K CA 0.268 56.531 56.287 -0.041 0.000 1.141 1134 K CB 0.270 32.741 32.500 -0.049 0.000 0.857 1134 K HN 0.347 nan 8.250 nan 0.000 0.514 1135 G N 1.687 110.464 108.800 -0.038 0.000 2.168 1135 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 1135 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 1135 G C -0.260 174.616 174.900 -0.040 0.000 0.997 1135 G CA 0.485 45.566 45.100 -0.032 0.000 0.708 1135 G HN 0.409 nan 8.290 nan 0.000 0.520 1136 E N -0.974 119.189 120.200 -0.061 0.000 2.281 1136 E HA 0.725 5.074 4.350 -0.000 0.000 0.257 1136 E C 0.339 176.880 176.600 -0.098 0.000 0.971 1136 E CA -0.014 56.336 56.400 -0.083 0.000 0.839 1136 E CB 1.384 31.017 29.700 -0.112 0.000 1.238 1136 E HN 0.741 nan 8.360 nan 0.000 0.412 1137 N N 0.319 118.950 118.700 -0.115 0.000 2.504 1137 N HA 0.313 5.053 4.740 -0.000 0.000 0.268 1137 N C -1.710 173.755 175.510 -0.075 0.000 1.184 1137 N CA -0.762 52.249 53.050 -0.064 0.000 0.875 1137 N CB 0.629 39.143 38.487 0.046 0.000 1.630 1137 N HN 0.311 nan 8.380 nan 0.000 0.486 1138 Y N 1.448 121.867 120.300 0.199 0.000 2.359 1138 Y HA 0.258 4.807 4.550 -0.000 0.000 0.330 1138 Y C 1.987 177.998 175.900 0.186 0.000 1.143 1138 Y CA -0.085 58.116 58.100 0.169 0.000 1.318 1138 Y CB 0.709 39.249 38.460 0.134 0.000 1.234 1138 Y HN 0.755 nan 8.280 nan 0.000 0.522 1139 N N 1.962 120.820 118.700 0.263 0.000 2.166 1139 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 1139 N C -0.067 175.531 175.510 0.147 0.000 1.019 1139 N CA 1.275 54.421 53.050 0.160 0.000 0.856 1139 N CB 0.188 38.757 38.487 0.137 0.000 0.993 1139 N HN 0.543 nan 8.380 nan 0.000 0.426 1140 M N 0.154 119.852 119.600 0.164 0.000 2.520 1140 M HA 0.418 4.898 4.480 -0.000 0.000 0.280 1140 M C -1.717 174.549 176.300 -0.056 0.000 1.232 1140 M CA -0.421 54.882 55.300 0.006 0.000 0.892 1140 M CB 3.241 35.731 32.600 -0.184 0.000 1.728 1140 M HN -0.199 nan 8.290 nan 0.000 0.475 1141 I N 1.328 121.781 120.570 -0.196 0.000 2.498 1141 I HA 0.450 4.619 4.170 -0.000 0.000 0.290 1141 I C -1.491 174.401 176.117 -0.376 0.000 1.032 1141 I CA -0.496 60.658 61.300 -0.243 0.000 1.073 1141 I CB 1.972 39.843 38.000 -0.215 0.000 1.251 1141 I HN 0.472 nan 8.210 nan 0.000 0.426 1142 F N 6.226 126.137 119.950 -0.064 0.000 2.388 1142 F HA 0.511 5.038 4.527 -0.000 0.000 0.358 1142 F C 0.099 175.873 175.800 -0.044 0.000 1.122 1142 F CA -0.570 57.408 58.000 -0.036 0.000 1.056 1142 F CB 1.655 40.635 39.000 -0.034 0.000 1.155 1142 F HN 0.311 nan 8.300 nan 0.000 0.461 1143 M N 4.028 123.695 119.600 0.112 0.000 2.134 1143 M HA 0.323 4.803 4.480 -0.000 0.000 0.310 1143 M C -0.926 175.417 176.300 0.072 0.000 0.966 1143 M CA -0.522 54.813 55.300 0.057 0.000 0.922 1143 M CB 0.797 33.406 32.600 0.016 0.000 1.537 1143 M HN 0.376 nan 8.290 nan 0.000 0.424 1144 D N 3.428 123.861 120.400 0.055 0.000 2.458 1144 D HA 0.058 4.698 4.640 -0.000 0.000 0.243 1144 D C 0.702 177.031 176.300 0.048 0.000 1.146 1144 D CA 0.153 54.182 54.000 0.049 0.000 0.877 1144 D CB 1.171 41.988 40.800 0.028 0.000 1.176 1144 D HN 0.526 nan 8.370 nan 0.000 0.461 1145 V N 3.424 123.375 119.914 0.062 0.000 2.273 1145 V HA -0.150 3.970 4.120 -0.000 0.000 0.242 1145 V C 1.147 177.274 176.094 0.056 0.000 1.035 1145 V CA 1.233 63.571 62.300 0.063 0.000 1.013 1145 V CB -0.507 31.367 31.823 0.085 0.000 0.652 1145 V HN 0.666 nan 8.190 nan 0.000 0.452 1146 Q N 1.300 121.143 119.800 0.070 0.000 2.472 1146 Q HA 0.435 4.775 4.340 -0.000 0.000 0.227 1146 Q C -0.765 175.259 176.000 0.039 0.000 1.156 1146 Q CA 0.256 56.099 55.803 0.067 0.000 0.924 1146 Q CB 0.608 29.417 28.738 0.118 0.000 1.354 1146 Q HN 0.514 nan 8.270 nan 0.000 0.525 1147 M N 3.213 122.827 119.600 0.024 0.000 2.591 1147 M HA 0.555 5.035 4.480 -0.000 0.000 0.306 1147 M C -2.336 173.966 176.300 0.004 0.000 1.190 1147 M CA -1.982 53.323 55.300 0.009 0.000 0.889 1147 M CB 2.521 35.123 32.600 0.003 0.000 1.728 1147 M HN 0.281 nan 8.290 nan 0.000 0.458 1148 P HA 0.369 nan 4.420 nan 0.000 0.293 1148 P C -0.598 176.697 177.300 -0.009 0.000 1.304 1148 P CA -0.126 62.971 63.100 -0.005 0.000 0.767 1148 P CB 0.763 32.459 31.700 -0.007 0.000 1.247 1149 K N -2.853 117.541 120.400 -0.011 0.000 9.127 1149 K HA -0.185 4.135 4.320 -0.000 0.000 0.501 1149 K C -0.163 176.426 176.600 -0.018 0.000 0.371 1149 K CA 1.752 58.030 56.287 -0.014 0.000 1.951 1149 K CB -1.979 30.513 32.500 -0.013 0.000 0.721 1149 K HN 0.302 nan 8.250 nan 0.000 1.023 1150 V N 2.575 122.480 119.914 -0.015 0.000 2.671 1150 V HA 0.105 4.225 4.120 -0.000 0.000 0.292 1150 V C -0.798 175.291 176.094 -0.008 0.000 1.115 1150 V CA -0.622 61.667 62.300 -0.018 0.000 0.918 1150 V CB 1.680 33.489 31.823 -0.024 0.000 1.036 1150 V HN 0.454 nan 8.190 nan 0.000 0.445 1151 D N 3.613 124.009 120.400 -0.005 0.000 2.414 1151 D HA 0.291 4.930 4.640 -0.000 0.000 0.251 1151 D C 1.511 177.816 176.300 0.008 0.000 1.252 1151 D CA 0.374 54.376 54.000 0.004 0.000 0.999 1151 D CB 1.059 41.863 40.800 0.006 0.000 1.093 1151 D HN 0.469 nan 8.370 nan 0.000 0.515 1152 G N -1.005 107.805 108.800 0.016 0.000 2.448 1152 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.218 1152 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.218 1152 G C 1.593 176.502 174.900 0.016 0.000 1.135 1152 G CA 0.527 45.638 45.100 0.019 0.000 0.784 1152 G HN 0.445 nan 8.290 nan 0.000 0.543 1153 L N -0.175 121.056 121.223 0.013 0.000 2.005 1153 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 1153 L C 2.721 179.595 176.870 0.006 0.000 1.072 1153 L CA 0.612 55.458 54.840 0.009 0.000 0.744 1153 L CB -0.631 41.430 42.059 0.004 0.000 0.895 1153 L HN 0.119 nan 8.230 nan 0.000 0.433 1154 L N -0.545 120.678 121.223 -0.001 0.000 2.046 1154 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 1154 L C 2.828 179.698 176.870 -0.001 0.000 1.077 1154 L CA 1.592 56.426 54.840 -0.010 0.000 0.747 1154 L CB -0.135 41.910 42.059 -0.023 0.000 0.896 1154 L HN 0.316 nan 8.230 nan 0.000 0.432 1155 S N -1.074 114.631 115.700 0.009 0.000 2.368 1155 S HA -0.199 4.270 4.470 -0.000 0.000 0.225 1155 S C 1.855 176.488 174.600 0.054 0.000 1.030 1155 S CA 2.033 60.254 58.200 0.035 0.000 0.999 1155 S CB -0.169 63.049 63.200 0.031 0.000 0.844 1155 S HN 0.534 nan 8.310 nan 0.000 0.459 1156 T N 1.591 116.165 114.554 0.032 0.000 2.652 1156 T HA -0.119 4.230 4.350 -0.000 0.000 0.267 1156 T C 1.871 176.605 174.700 0.055 0.000 1.039 1156 T CA 1.727 63.848 62.100 0.035 0.000 1.153 1156 T CB -0.323 68.560 68.868 0.024 0.000 0.863 1156 T HN 0.449 nan 8.240 nan 0.000 0.428 1157 K N 0.399 120.823 120.400 0.041 0.000 2.057 1157 K HA -0.014 4.305 4.320 -0.000 0.000 0.207 1157 K C 2.408 179.046 176.600 0.063 0.000 1.049 1157 K CA 1.276 57.588 56.287 0.041 0.000 0.931 1157 K CB -0.181 32.330 32.500 0.019 0.000 0.714 1157 K HN 0.297 nan 8.250 nan 0.000 0.440 1158 M N 0.199 119.837 119.600 0.064 0.000 2.117 1158 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 1158 M C 2.154 178.621 176.300 0.279 0.000 1.065 1158 M CA 1.587 56.944 55.300 0.096 0.000 1.114 1158 M CB -0.264 32.314 32.600 -0.036 0.000 1.361 1158 M HN 0.196 nan 8.290 nan 0.000 0.408 1159 I N -0.569 120.153 120.570 0.253 0.000 2.202 1159 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 1159 I C 2.678 178.888 176.117 0.155 0.000 1.091 1159 I CA 1.142 62.552 61.300 0.184 0.000 1.368 1159 I CB -0.323 37.695 38.000 0.030 0.000 1.058 1159 I HN 0.264 nan 8.210 nan 0.000 0.410 1160 R N 0.358 120.945 120.500 0.146 0.000 2.070 1160 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 1160 R C 2.457 178.825 176.300 0.114 0.000 1.138 1160 R CA 1.147 57.331 56.100 0.140 0.000 0.936 1160 R CB -0.443 29.919 30.300 0.105 0.000 0.839 1160 R HN 0.285 nan 8.270 nan 0.000 0.429 1161 R N 0.666 121.226 120.500 0.099 0.000 2.066 1161 R HA -0.099 4.240 4.340 -0.000 0.000 0.232 1161 R C 1.861 178.218 176.300 0.094 0.000 1.131 1161 R CA 1.460 57.607 56.100 0.079 0.000 0.955 1161 R CB -0.703 29.631 30.300 0.057 0.000 0.851 1161 R HN 0.288 nan 8.270 nan 0.000 0.432 1162 D N -0.303 120.182 120.400 0.141 0.000 2.194 1162 D HA -0.059 4.580 4.640 -0.000 0.000 0.204 1162 D C 1.090 177.476 176.300 0.143 0.000 0.964 1162 D CA 0.610 54.711 54.000 0.167 0.000 0.846 1162 D CB 0.281 41.256 40.800 0.291 0.000 0.962 1162 D HN -0.022 nan 8.370 nan 0.000 0.490 1163 L N -0.859 120.444 121.223 0.133 0.000 2.664 1163 L HA 0.401 4.741 4.340 -0.000 0.000 0.233 1163 L C 1.724 178.646 176.870 0.086 0.000 1.113 1163 L CA 0.659 55.541 54.840 0.071 0.000 0.896 1163 L CB 0.042 42.096 42.059 -0.007 0.000 1.163 1163 L HN 0.217 nan 8.230 nan 0.000 0.497 1164 G N -0.648 108.211 108.800 0.097 0.000 2.168 1164 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.257 1164 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.257 1164 G C 0.319 175.278 174.900 0.098 0.000 0.997 1164 G CA 0.401 45.548 45.100 0.077 0.000 0.708 1164 G HN 0.359 nan 8.290 nan 0.000 0.520 1165 Y N 1.887 122.189 120.300 0.004 0.000 2.569 1165 Y HA 0.351 4.901 4.550 -0.000 0.000 0.332 1165 Y C 1.784 177.683 175.900 -0.003 0.000 1.120 1165 Y CA 1.271 59.372 58.100 0.001 0.000 1.416 1165 Y CB 0.868 39.332 38.460 0.008 0.000 1.210 1165 Y HN 0.283 nan 8.280 nan 0.000 0.528 1166 T N 0.071 114.422 114.554 -0.338 0.000 3.044 1166 T HA 0.272 4.622 4.350 -0.000 0.000 0.260 1166 T C 0.449 174.930 174.700 -0.365 0.000 1.019 1166 T CA -0.251 61.701 62.100 -0.248 0.000 0.921 1166 T CB -0.046 68.730 68.868 -0.154 0.000 1.053 1166 T HN 0.405 nan 8.240 nan 0.000 0.533 1167 S N 3.204 118.432 115.700 -0.787 0.000 2.632 1167 S HA 0.488 4.958 4.470 -0.000 0.000 0.267 1167 S C -2.565 171.906 174.600 -0.215 0.000 1.276 1167 S CA -0.979 56.892 58.200 -0.549 0.000 0.998 1167 S CB 0.696 63.492 63.200 -0.673 0.000 0.953 1167 S HN 0.221 nan 8.310 nan 0.000 0.547 1168 P HA 0.253 nan 4.420 nan 0.000 0.267 1168 P C -1.014 176.255 177.300 -0.052 0.000 1.205 1168 P CA 0.240 63.263 63.100 -0.128 0.000 0.765 1168 P CB 0.133 31.717 31.700 -0.194 0.000 0.828 1169 I N 3.263 123.789 120.570 -0.073 0.000 2.410 1169 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 1169 I C -0.450 175.591 176.117 -0.128 0.000 1.009 1169 I CA -0.992 60.262 61.300 -0.077 0.000 1.111 1169 I CB 1.885 39.888 38.000 0.003 0.000 1.262 1169 I HN -0.043 nan 8.210 nan 0.000 0.443 1170 V N 5.789 125.589 119.914 -0.189 0.000 2.370 1170 V HA 0.467 4.587 4.120 -0.000 0.000 0.279 1170 V C 0.663 176.788 176.094 0.052 0.000 1.029 1170 V CA -0.633 61.615 62.300 -0.086 0.000 0.870 1170 V CB 1.543 33.273 31.823 -0.154 0.000 0.984 1170 V HN 0.831 nan 8.190 nan 0.000 0.451 1171 A N 6.422 129.308 122.820 0.109 0.000 2.477 1171 A HA 0.572 4.892 4.320 -0.000 0.000 0.246 1171 A C -0.239 177.459 177.584 0.190 0.000 1.078 1171 A CA -0.120 52.002 52.037 0.142 0.000 0.770 1171 A CB -0.032 19.058 19.000 0.150 0.000 1.011 1171 A HN 0.825 nan 8.150 nan 0.000 0.494 1172 L N 2.914 124.230 121.223 0.155 0.000 2.264 1172 L HA 0.457 4.797 4.340 -0.000 0.000 0.287 1172 L C 0.415 177.351 176.870 0.110 0.000 1.039 1172 L CA -0.132 54.789 54.840 0.136 0.000 0.829 1172 L CB 1.122 43.242 42.059 0.101 0.000 1.211 1172 L HN 0.753 nan 8.230 nan 0.000 0.427 1173 T N 1.098 115.725 114.554 0.122 0.000 2.900 1173 T HA 0.585 4.934 4.350 -0.000 0.000 0.295 1173 T C 0.599 175.307 174.700 0.013 0.000 1.044 1173 T CA 0.080 62.235 62.100 0.092 0.000 0.995 1173 T CB 1.964 70.908 68.868 0.125 0.000 1.072 1173 T HN 0.578 nan 8.240 nan 0.000 0.473 1174 A N 3.044 125.805 122.820 -0.098 0.000 2.081 1174 A HA 0.403 4.722 4.320 -0.000 0.000 0.214 1174 A C 0.026 177.279 177.584 -0.551 0.000 1.158 1174 A CA 0.358 52.171 52.037 -0.374 0.000 0.724 1174 A CB -0.103 18.536 19.000 -0.601 0.000 0.826 1174 A HN 0.645 nan 8.150 nan 0.000 0.463 1175 F N -0.554 119.396 119.950 0.001 0.000 2.359 1175 F HA 0.550 5.076 4.527 -0.000 0.000 0.370 1175 F C 0.931 176.694 175.800 -0.062 0.000 1.077 1175 F CA -0.437 57.549 58.000 -0.023 0.000 1.136 1175 F CB 1.286 40.270 39.000 -0.028 0.000 1.387 1175 F HN 0.075 nan 8.300 nan 0.000 0.468 1176 A N 1.123 123.970 122.820 0.045 0.000 2.327 1176 A HA 0.293 4.613 4.320 -0.000 0.000 0.228 1176 A C 0.863 178.371 177.584 -0.126 0.000 1.275 1176 A CA 0.328 52.296 52.037 -0.114 0.000 0.875 1176 A CB -1.561 17.413 19.000 -0.044 0.000 0.925 1176 A HN 0.732 nan 8.150 nan 0.000 0.493 1177 D N -0.725 119.665 120.400 -0.016 0.000 2.488 1177 D HA 0.337 4.977 4.640 -0.000 0.000 0.238 1177 D C 0.975 177.223 176.300 -0.087 0.000 1.138 1177 D CA 0.489 54.475 54.000 -0.024 0.000 0.873 1177 D CB -0.332 40.478 40.800 0.016 0.000 1.183 1177 D HN 0.616 nan 8.370 nan 0.000 0.458 1178 D N 0.040 120.393 120.400 -0.079 0.000 2.190 1178 D HA -0.049 4.591 4.640 -0.000 0.000 0.200 1178 D C 2.583 178.837 176.300 -0.076 0.000 0.992 1178 D CA 2.905 56.852 54.000 -0.089 0.000 0.854 1178 D CB -0.837 39.934 40.800 -0.049 0.000 0.936 1178 D HN 0.875 nan 8.370 nan 0.000 0.462 1179 S N 0.412 116.077 115.700 -0.058 0.000 2.343 1179 S HA -0.169 4.301 4.470 -0.000 0.000 0.219 1179 S C 2.043 176.606 174.600 -0.062 0.000 1.033 1179 S CA 2.078 60.245 58.200 -0.054 0.000 1.014 1179 S CB -0.597 62.572 63.200 -0.052 0.000 0.915 1179 S HN 0.497 nan 8.310 nan 0.000 0.435 1180 N N 1.099 119.759 118.700 -0.066 0.000 2.244 1180 N HA 0.000 4.740 4.740 -0.000 0.000 0.183 1180 N C 1.539 177.011 175.510 -0.063 0.000 1.016 1180 N CA 1.134 54.149 53.050 -0.058 0.000 0.866 1180 N CB -0.376 38.088 38.487 -0.039 0.000 0.980 1180 N HN 0.639 nan 8.380 nan 0.000 0.430 1181 I N 0.309 120.811 120.570 -0.113 0.000 2.099 1181 I HA -0.287 3.883 4.170 -0.000 0.000 0.239 1181 I C 2.671 178.744 176.117 -0.073 0.000 1.066 1181 I CA 1.842 63.051 61.300 -0.152 0.000 1.324 1181 I CB -1.099 36.727 38.000 -0.289 0.000 1.037 1181 I HN 0.269 nan 8.210 nan 0.000 0.401 1182 K N 1.110 121.474 120.400 -0.061 0.000 2.074 1182 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 1182 K C 1.955 178.540 176.600 -0.024 0.000 1.048 1182 K CA 2.175 58.443 56.287 -0.033 0.000 0.926 1182 K CB -1.319 31.163 32.500 -0.029 0.000 0.713 1182 K HN 0.636 nan 8.250 nan 0.000 0.444 1183 E N -0.508 119.675 120.200 -0.030 0.000 2.153 1183 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 1183 E C 2.048 178.641 176.600 -0.012 0.000 0.988 1183 E CA 1.254 57.640 56.400 -0.023 0.000 0.811 1183 E CB -0.378 29.304 29.700 -0.030 0.000 0.746 1183 E HN 0.656 nan 8.360 nan 0.000 0.466 1184 C N 0.299 119.594 119.300 -0.009 0.000 2.466 1184 C HA -0.012 4.447 4.460 -0.000 0.000 0.278 1184 C C 2.557 177.552 174.990 0.008 0.000 1.288 1184 C CA 0.219 59.241 59.018 0.008 0.000 1.722 1184 C CB -0.892 26.862 27.740 0.023 0.000 2.017 1184 C HN 0.472 nan 8.230 nan 0.000 0.488 1185 L N 0.660 121.885 121.223 0.004 0.000 2.083 1185 L HA -0.171 4.168 4.340 -0.000 0.000 0.209 1185 L C 2.528 179.397 176.870 -0.001 0.000 1.083 1185 L CA 1.573 56.415 54.840 0.003 0.000 0.752 1185 L CB -0.735 41.327 42.059 0.004 0.000 0.899 1185 L HN 0.458 nan 8.230 nan 0.000 0.433 1186 E N -0.331 119.867 120.200 -0.003 0.000 2.274 1186 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 1186 E C 2.200 178.800 176.600 -0.001 0.000 0.996 1186 E CA 1.189 57.587 56.400 -0.004 0.000 0.840 1186 E CB 0.034 29.730 29.700 -0.007 0.000 0.772 1186 E HN 0.490 nan 8.360 nan 0.000 0.491 1187 S N -0.883 114.818 115.700 0.002 0.000 2.522 1187 S HA 0.088 4.557 4.470 -0.000 0.000 0.227 1187 S C 1.547 176.154 174.600 0.012 0.000 0.986 1187 S CA 0.613 58.817 58.200 0.006 0.000 0.929 1187 S CB 0.510 63.715 63.200 0.007 0.000 0.769 1187 S HN 0.329 nan 8.310 nan 0.000 0.529 1188 G N 0.542 109.346 108.800 0.008 0.000 2.192 1188 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.193 1188 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.193 1188 G C -0.002 174.899 174.900 0.002 0.000 0.999 1188 G CA -0.080 45.026 45.100 0.010 0.000 0.659 1188 G HN 0.459 nan 8.290 nan 0.000 0.503 1189 M N 1.140 120.739 119.600 -0.001 0.000 2.247 1189 M HA 0.344 4.824 4.480 -0.000 0.000 0.326 1189 M C 1.178 177.453 176.300 -0.042 0.000 1.134 1189 M CA 0.230 55.522 55.300 -0.014 0.000 1.136 1189 M CB 0.506 33.112 32.600 0.009 0.000 1.454 1189 M HN 0.328 nan 8.290 nan 0.000 0.467 1190 N N -0.270 118.371 118.700 -0.098 0.000 2.241 1190 N HA 0.300 5.040 4.740 -0.000 0.000 0.238 1190 N C -0.216 175.167 175.510 -0.212 0.000 1.244 1190 N CA -0.190 52.756 53.050 -0.173 0.000 0.880 1190 N CB 1.400 39.723 38.487 -0.274 0.000 1.179 1190 N HN 0.808 nan 8.380 nan 0.000 0.513 1191 G N 0.673 109.437 108.800 -0.060 0.000 2.466 1191 G HA2 0.484 4.444 3.960 -0.000 0.000 0.291 1191 G HA3 0.484 4.444 3.960 -0.000 0.000 0.291 1191 G C -2.132 172.891 174.900 0.204 0.000 1.460 1191 G CA -0.919 44.212 45.100 0.051 0.000 0.791 1191 G HN 0.213 nan 8.290 nan 0.000 0.505 1192 F N -1.067 118.930 119.950 0.079 0.000 2.631 1192 F HA 0.875 5.402 4.527 -0.000 0.000 0.308 1192 F C -1.797 174.068 175.800 0.109 0.000 1.097 1192 F CA -1.552 56.498 58.000 0.083 0.000 0.952 1192 F CB 1.629 40.667 39.000 0.064 0.000 1.307 1192 F HN 0.463 nan 8.300 nan 0.000 0.450 1193 L N 3.193 124.497 121.223 0.134 0.000 2.381 1193 L HA 0.583 4.923 4.340 -0.000 0.000 0.274 1193 L C -0.387 176.604 176.870 0.202 0.000 0.988 1193 L CA -0.959 53.914 54.840 0.056 0.000 0.824 1193 L CB 2.486 44.592 42.059 0.078 0.000 1.263 1193 L HN 0.919 nan 8.230 nan 0.000 0.410 1194 S N 1.824 117.642 115.700 0.196 0.000 2.562 1194 S HA 0.488 4.957 4.470 -0.000 0.000 0.275 1194 S C -0.402 174.237 174.600 0.064 0.000 1.281 1194 S CA -0.973 57.331 58.200 0.172 0.000 1.045 1194 S CB 1.388 64.702 63.200 0.190 0.000 0.962 1194 S HN 0.465 nan 8.310 nan 0.000 0.503 1195 K N 2.255 122.668 120.400 0.022 0.000 2.174 1195 K HA 0.419 4.739 4.320 -0.000 0.000 0.275 1195 K C -2.337 174.243 176.600 -0.033 0.000 1.015 1195 K CA -1.720 54.557 56.287 -0.017 0.000 0.933 1195 K CB 0.254 32.730 32.500 -0.040 0.000 1.025 1195 K HN 0.525 nan 8.250 nan 0.000 0.463 1196 P HA 0.104 nan 4.420 nan 0.000 0.276 1196 P C -0.347 176.940 177.300 -0.021 0.000 1.230 1196 P CA -0.441 62.642 63.100 -0.028 0.000 0.776 1196 P CB 0.421 32.104 31.700 -0.028 0.000 0.888 1197 I N 2.761 123.314 120.570 -0.029 0.000 2.752 1197 I HA -0.028 4.142 4.170 -0.000 0.000 0.289 1197 I C 1.196 177.290 176.117 -0.038 0.000 1.197 1197 I CA 0.463 61.741 61.300 -0.036 0.000 1.432 1197 I CB -0.795 37.165 38.000 -0.067 0.000 1.359 1197 I HN 0.294 nan 8.210 nan 0.000 0.571 1198 K N 6.234 126.614 120.400 -0.034 0.000 2.182 1198 K HA 0.339 4.659 4.320 -0.000 0.000 0.262 1198 K C 0.868 177.442 176.600 -0.044 0.000 0.957 1198 K CA -0.778 55.490 56.287 -0.032 0.000 0.842 1198 K CB 2.235 34.722 32.500 -0.020 0.000 1.099 1198 K HN 0.367 nan 8.250 nan 0.000 0.438 1199 R N 2.715 123.190 120.500 -0.042 0.000 2.091 1199 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 1199 R C -0.910 175.366 176.300 -0.039 0.000 1.136 1199 R CA 1.748 57.820 56.100 -0.047 0.000 0.959 1199 R CB -0.823 29.455 30.300 -0.037 0.000 0.856 1199 R HN 0.409 nan 8.270 nan 0.000 0.437 1200 P HA -0.158 nan 4.420 nan 0.000 0.218 1200 P C 0.445 177.725 177.300 -0.034 0.000 1.148 1200 P CA 1.291 64.377 63.100 -0.024 0.000 0.822 1200 P CB 0.046 31.735 31.700 -0.018 0.000 0.784 1201 K N -0.477 119.898 120.400 -0.042 0.000 2.097 1201 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 1201 K C 1.958 178.526 176.600 -0.052 0.000 1.050 1201 K CA 0.705 56.959 56.287 -0.055 0.000 0.938 1201 K CB -1.246 31.217 32.500 -0.061 0.000 0.718 1201 K HN 0.196 nan 8.250 nan 0.000 0.442 1202 L N 1.849 123.040 121.223 -0.053 0.000 2.056 1202 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 1202 L C 2.519 179.355 176.870 -0.058 0.000 1.078 1202 L CA 2.377 57.182 54.840 -0.057 0.000 0.749 1202 L CB -0.852 41.133 42.059 -0.123 0.000 0.901 1202 L HN 0.106 nan 8.230 nan 0.000 0.433 1203 K N -0.412 119.954 120.400 -0.057 0.000 2.044 1203 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 1203 K C 1.900 178.468 176.600 -0.054 0.000 1.049 1203 K CA 2.335 58.594 56.287 -0.046 0.000 0.927 1203 K CB -1.878 30.621 32.500 -0.002 0.000 0.713 1203 K HN 0.518 nan 8.250 nan 0.000 0.443 1204 T N 1.063 115.586 114.554 -0.053 0.000 2.720 1204 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 1204 T C 1.920 176.538 174.700 -0.136 0.000 1.037 1204 T CA 1.250 63.302 62.100 -0.080 0.000 1.144 1204 T CB -0.225 68.594 68.868 -0.080 0.000 0.864 1204 T HN 0.340 nan 8.240 nan 0.000 0.444 1205 I N 1.018 121.534 120.570 -0.090 0.000 2.208 1205 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 1205 I C 2.341 178.415 176.117 -0.072 0.000 1.097 1205 I CA 1.443 62.718 61.300 -0.041 0.000 1.363 1205 I CB -0.987 37.103 38.000 0.149 0.000 1.051 1205 I HN 0.295 nan 8.210 nan 0.000 0.413 1206 L N -0.119 121.039 121.223 -0.108 0.000 2.046 1206 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 1206 L C 2.542 179.286 176.870 -0.210 0.000 1.077 1206 L CA 1.471 56.141 54.840 -0.283 0.000 0.747 1206 L CB -0.871 40.732 42.059 -0.760 0.000 0.896 1206 L HN 0.223 nan 8.230 nan 0.000 0.432 1207 T N -0.780 113.719 114.554 -0.091 0.000 2.708 1207 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 1207 T C 1.753 176.419 174.700 -0.056 0.000 1.037 1207 T CA 1.398 63.550 62.100 0.087 0.000 1.146 1207 T CB -0.119 68.787 68.868 0.064 0.000 0.865 1207 T HN 0.385 nan 8.240 nan 0.000 0.435 1208 E N -0.217 119.814 120.200 -0.282 0.000 2.107 1208 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 1208 E C 1.246 177.555 176.600 -0.485 0.000 0.982 1208 E CA 0.977 57.052 56.400 -0.542 0.000 0.809 1208 E CB -0.011 29.011 29.700 -1.131 0.000 0.756 1208 E HN 0.579 nan 8.360 nan 0.000 0.459 1209 F N -1.480 118.468 119.950 -0.003 0.000 2.767 1209 F HA 0.226 4.753 4.527 -0.000 0.000 0.323 1209 F C 0.704 176.494 175.800 -0.017 0.000 1.091 1209 F CA -0.825 57.163 58.000 -0.020 0.000 1.192 1209 F CB 0.966 39.934 39.000 -0.052 0.000 1.056 1209 F HN -0.065 nan 8.300 nan 0.000 0.571 1210 C N 3.206 122.586 119.300 0.134 0.000 2.227 1210 C HA 0.764 5.224 4.460 -0.000 0.000 0.333 1210 C C 1.008 176.085 174.990 0.145 0.000 1.145 1210 C CA -1.019 58.067 59.018 0.114 0.000 1.643 1210 C CB -1.707 26.065 27.740 0.054 0.000 2.185 1210 C HN 0.341 nan 8.230 nan 0.000 0.497 1211 A N 4.985 127.872 122.820 0.112 0.000 2.531 1211 A HA 0.476 4.796 4.320 -0.000 0.000 0.236 1211 A C 1.398 179.049 177.584 0.113 0.000 1.062 1211 A CA 0.837 52.931 52.037 0.095 0.000 0.760 1211 A CB -0.105 18.930 19.000 0.058 0.000 0.995 1211 A HN 2.615 nan 8.150 nan 0.000 0.501 1212 A N 0.456 123.334 122.820 0.096 0.000 3.601 1212 A HA -0.225 4.094 4.320 -0.000 0.000 0.266 1212 A C 0.405 178.058 177.584 0.115 0.000 1.077 1212 A CA 1.192 53.279 52.037 0.082 0.000 1.228 1212 A CB -2.677 16.366 19.000 0.072 0.000 1.099 1212 A HN 2.227 nan 8.150 nan 0.000 0.916 1213 Y N 1.569 121.888 120.300 0.033 0.000 2.632 1213 Y HA 0.435 4.985 4.550 -0.000 0.000 0.329 1213 Y C 0.934 176.846 175.900 0.020 0.000 1.174 1213 Y CA 1.379 59.499 58.100 0.034 0.000 1.469 1213 Y CB -0.297 38.188 38.460 0.042 0.000 1.242 1213 Y HN 1.280 nan 8.280 nan 0.000 0.540 1214 Q N 0.000 119.485 119.800 -0.525 0.000 2.315 1214 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1214 Q CA 0.000 55.495 55.803 -0.513 0.000 1.022 1214 Q CB 0.000 nan 28.738 nan 0.000 1.108 1214 Q HN 0.000 nan 8.270 nan 0.000 0.481