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 2r25_1_B DATA FIRST_RESID 1086 DATA SEQUENCE TSVKILVVED NHVNQEVIKR MLNLEGIENI ELACDGQEAF DKVKELTSKG DATA SEQUENCE ENYNMIFMDV QMPKVDGLLS TKMIRRDLGY TSPIVALTAF ADDSNIKECL DATA SEQUENCE ESGMNGFLSK PIKRPKLKTI LTEFCAAYQG KKN 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 1086 T HA 0.000 nan 4.350 nan 0.000 0.228 1086 T C 0.000 174.718 174.700 0.029 0.000 1.109 1086 T CA 0.000 62.111 62.100 0.018 0.000 1.349 1086 T CB 0.000 68.875 68.868 0.011 0.000 0.612 1087 S N 1.334 117.052 115.700 0.031 0.000 2.489 1087 S HA 0.631 5.104 4.470 0.005 0.000 0.277 1087 S C 0.242 174.879 174.600 0.061 0.000 1.230 1087 S CA -0.326 57.900 58.200 0.044 0.000 1.053 1087 S CB 0.070 63.292 63.200 0.037 0.000 0.955 1087 S HN 0.714 nan 8.310 nan 0.000 0.488 1088 V N 3.297 123.261 119.914 0.085 0.000 2.599 1088 V HA 0.193 4.316 4.120 0.005 0.000 0.300 1088 V C 0.470 176.636 176.094 0.119 0.000 1.034 1088 V CA 0.269 62.637 62.300 0.113 0.000 1.115 1088 V CB 0.677 32.590 31.823 0.150 0.000 0.934 1088 V HN 0.870 nan 8.190 nan 0.000 0.485 1089 K N 5.168 125.655 120.400 0.144 0.000 2.545 1089 K HA 0.650 4.974 4.320 0.005 0.000 0.252 1089 K C -1.354 175.426 176.600 0.300 0.000 0.948 1089 K CA -0.488 55.918 56.287 0.199 0.000 0.827 1089 K CB 1.308 33.900 32.500 0.154 0.000 1.128 1089 K HN 0.610 nan 8.250 nan 0.000 0.429 1090 I N 4.411 125.130 120.570 0.249 0.000 2.569 1090 I HA 0.333 4.506 4.170 0.005 0.000 0.296 1090 I C -1.045 175.053 176.117 -0.032 0.000 1.028 1090 I CA -1.351 60.043 61.300 0.156 0.000 1.082 1090 I CB 1.823 39.929 38.000 0.178 0.000 1.264 1090 I HN 0.433 nan 8.210 nan 0.000 0.429 1091 L N 7.498 128.509 121.223 -0.353 0.000 2.296 1091 L HA 0.531 4.874 4.340 0.005 0.000 0.286 1091 L C -0.809 175.954 176.870 -0.179 0.000 1.023 1091 L CA -0.332 54.186 54.840 -0.537 0.000 0.812 1091 L CB 1.546 42.904 42.059 -1.168 0.000 1.223 1091 L HN 0.283 nan 8.230 nan 0.000 0.421 1092 V N 6.155 126.019 119.914 -0.084 0.000 2.347 1092 V HA 0.455 4.578 4.120 0.005 0.000 0.280 1092 V C -0.372 175.699 176.094 -0.038 0.000 1.021 1092 V CA -0.642 61.659 62.300 0.002 0.000 0.847 1092 V CB 1.595 33.415 31.823 -0.005 0.000 0.990 1092 V HN 0.518 nan 8.190 nan 0.000 0.444 1093 V N 4.365 124.265 119.914 -0.024 0.000 2.357 1093 V HA 0.770 4.893 4.120 0.005 0.000 0.284 1093 V C -0.379 175.707 176.094 -0.015 0.000 1.018 1093 V CA -0.380 61.901 62.300 -0.031 0.000 0.841 1093 V CB 1.358 33.155 31.823 -0.044 0.000 0.991 1093 V HN 0.980 nan 8.190 nan 0.000 0.437 1094 E N 3.420 123.615 120.200 -0.009 0.000 2.597 1094 E HA 0.196 4.549 4.350 0.005 0.000 0.310 1094 E C -0.123 176.481 176.600 0.006 0.000 0.970 1094 E CA -0.344 56.049 56.400 -0.012 0.000 0.819 1094 E CB 1.410 31.099 29.700 -0.018 0.000 1.267 1094 E HN 0.635 nan 8.360 nan 0.000 0.411 1095 D N 2.747 123.136 120.400 -0.018 0.000 2.333 1095 D HA -0.056 4.587 4.640 0.005 0.000 0.208 1095 D C -0.034 176.211 176.300 -0.091 0.000 0.984 1095 D CA 0.002 53.982 54.000 -0.032 0.000 0.873 1095 D CB 0.191 40.962 40.800 -0.049 0.000 0.935 1095 D HN 0.227 nan 8.370 nan 0.000 0.521 1096 N N 0.723 119.378 118.700 -0.076 0.000 2.420 1096 N HA 0.014 4.757 4.740 0.005 0.000 0.249 1096 N C 0.488 175.989 175.510 -0.015 0.000 1.033 1096 N CA -0.137 52.847 53.050 -0.110 0.000 0.944 1096 N CB 0.483 38.915 38.487 -0.091 0.000 1.113 1096 N HN 0.184 nan 8.380 nan 0.000 0.502 1097 H N 1.758 120.806 119.070 -0.037 0.000 2.421 1097 H HA -0.094 4.464 4.556 0.004 0.000 0.298 1097 H C 1.673 176.978 175.328 -0.038 0.000 1.087 1097 H CA 0.953 56.981 56.048 -0.034 0.000 1.330 1097 H CB 0.645 30.390 29.762 -0.027 0.000 1.388 1097 H HN 0.297 nan 8.280 nan 0.000 0.526 1098 V N 1.406 121.359 119.914 0.066 0.000 2.255 1098 V HA -0.291 3.832 4.120 0.005 0.000 0.247 1098 V C 1.640 177.730 176.094 -0.007 0.000 1.051 1098 V CA 2.255 64.565 62.300 0.017 0.000 1.018 1098 V CB -0.475 31.343 31.823 -0.007 0.000 0.641 1098 V HN 0.504 nan 8.190 nan 0.000 0.445 1099 N N -0.273 118.415 118.700 -0.021 0.000 2.104 1099 N HA -0.210 4.533 4.740 0.005 0.000 0.190 1099 N C 1.897 177.380 175.510 -0.045 0.000 1.024 1099 N CA 1.383 54.406 53.050 -0.045 0.000 0.853 1099 N CB -0.244 38.208 38.487 -0.059 0.000 1.008 1099 N HN 0.562 nan 8.380 nan 0.000 0.424 1100 Q N 0.653 120.445 119.800 -0.015 0.000 2.077 1100 Q HA -0.205 4.138 4.340 0.005 0.000 0.206 1100 Q C 1.737 177.715 176.000 -0.036 0.000 0.989 1100 Q CA 1.428 57.219 55.803 -0.020 0.000 0.853 1100 Q CB -0.178 28.569 28.738 0.015 0.000 0.907 1100 Q HN 0.537 nan 8.270 nan 0.000 0.418 1101 E N -0.088 120.099 120.200 -0.022 0.000 2.077 1101 E HA -0.159 4.195 4.350 0.005 0.000 0.193 1101 E C 2.134 178.709 176.600 -0.042 0.000 0.989 1101 E CA 1.286 57.669 56.400 -0.029 0.000 0.800 1101 E CB 0.001 29.691 29.700 -0.017 0.000 0.746 1101 E HN 0.126 nan 8.360 nan 0.000 0.452 1102 V N 1.286 121.171 119.914 -0.048 0.000 2.261 1102 V HA -0.236 3.887 4.120 0.005 0.000 0.246 1102 V C 2.297 178.338 176.094 -0.087 0.000 1.047 1102 V CA 1.487 63.751 62.300 -0.060 0.000 1.015 1102 V CB -0.303 31.485 31.823 -0.059 0.000 0.642 1102 V HN 0.233 nan 8.190 nan 0.000 0.446 1103 I N 0.178 120.677 120.570 -0.118 0.000 2.315 1103 I HA -0.206 3.968 4.170 0.005 0.000 0.248 1103 I C 2.406 178.434 176.117 -0.148 0.000 1.117 1103 I CA 1.820 63.011 61.300 -0.182 0.000 1.404 1103 I CB -0.523 37.315 38.000 -0.269 0.000 1.071 1103 I HN 0.251 nan 8.210 nan 0.000 0.419 1104 K N 0.132 120.473 120.400 -0.098 0.000 2.032 1104 K HA -0.274 4.049 4.320 0.005 0.000 0.209 1104 K C 2.421 178.992 176.600 -0.048 0.000 1.048 1104 K CA 1.604 57.853 56.287 -0.063 0.000 0.927 1104 K CB -0.221 32.253 32.500 -0.043 0.000 0.712 1104 K HN 0.116 nan 8.250 nan 0.000 0.441 1105 R N 0.783 121.255 120.500 -0.047 0.000 2.081 1105 R HA -0.004 4.339 4.340 0.005 0.000 0.235 1105 R C 2.081 178.360 176.300 -0.035 0.000 1.131 1105 R CA 1.904 57.984 56.100 -0.033 0.000 0.960 1105 R CB -0.393 29.889 30.300 -0.030 0.000 0.856 1105 R HN 0.311 nan 8.270 nan 0.000 0.436 1106 M N -0.183 119.383 119.600 -0.057 0.000 2.117 1106 M HA -0.151 4.332 4.480 0.005 0.000 0.262 1106 M C 2.121 178.391 176.300 -0.050 0.000 1.065 1106 M CA 1.670 56.935 55.300 -0.059 0.000 1.114 1106 M CB -0.369 32.175 32.600 -0.093 0.000 1.361 1106 M HN 0.117 nan 8.290 nan 0.000 0.408 1107 L N 0.039 121.221 121.223 -0.068 0.000 2.046 1107 L HA -0.228 4.115 4.340 0.005 0.000 0.208 1107 L C 2.213 179.091 176.870 0.014 0.000 1.077 1107 L CA 0.926 55.746 54.840 -0.033 0.000 0.747 1107 L CB -0.940 41.097 42.059 -0.037 0.000 0.896 1107 L HN 0.331 nan 8.230 nan 0.000 0.432 1108 N N 0.457 119.161 118.700 0.007 0.000 2.094 1108 N HA -0.183 4.560 4.740 0.005 0.000 0.191 1108 N C 1.816 177.343 175.510 0.029 0.000 1.023 1108 N CA 1.369 54.432 53.050 0.020 0.000 0.857 1108 N CB -0.445 38.047 38.487 0.009 0.000 1.013 1108 N HN 0.296 nan 8.380 nan 0.000 0.426 1109 L N 0.840 122.075 121.223 0.020 0.000 2.551 1109 L HA -0.015 4.328 4.340 0.005 0.000 0.228 1109 L C 1.079 177.980 176.870 0.051 0.000 1.153 1109 L CA 0.625 55.481 54.840 0.027 0.000 0.851 1109 L CB -0.039 42.028 42.059 0.014 0.000 0.959 1109 L HN 0.015 nan 8.230 nan 0.000 0.451 1110 E N -0.068 120.175 120.200 0.070 0.000 2.444 1110 E HA 0.126 4.479 4.350 0.005 0.000 0.191 1110 E C 1.500 178.205 176.600 0.174 0.000 1.041 1110 E CA 0.586 57.070 56.400 0.141 0.000 0.883 1110 E CB 0.585 30.370 29.700 0.141 0.000 1.024 1110 E HN 0.386 nan 8.360 nan 0.000 0.470 1111 G N 1.609 110.474 108.800 0.107 0.000 2.179 1111 G HA2 -0.297 3.667 3.960 0.005 0.000 0.260 1111 G HA3 -0.297 3.667 3.960 0.005 0.000 0.260 1111 G C 0.375 175.336 174.900 0.102 0.000 0.977 1111 G CA 0.130 45.286 45.100 0.093 0.000 0.641 1111 G HN 0.304 nan 8.290 nan 0.000 0.533 1112 I N 1.207 121.846 120.570 0.114 0.000 2.291 1112 I HA 0.284 4.457 4.170 0.005 0.000 0.292 1112 I C 1.148 177.309 176.117 0.073 0.000 1.064 1112 I CA -0.514 60.850 61.300 0.106 0.000 1.269 1112 I CB 1.080 39.153 38.000 0.122 0.000 1.418 1112 I HN -0.041 nan 8.210 nan 0.000 0.485 1113 E N 3.655 123.894 120.200 0.065 0.000 2.364 1113 E HA 0.003 4.356 4.350 0.005 0.000 0.196 1113 E C 0.435 177.067 176.600 0.052 0.000 0.990 1113 E CA 0.346 56.775 56.400 0.049 0.000 0.886 1113 E CB 0.172 29.896 29.700 0.040 0.000 0.866 1113 E HN 0.579 nan 8.360 nan 0.000 0.493 1114 N N 1.518 120.260 118.700 0.068 0.000 2.968 1114 N HA 0.066 4.809 4.740 0.005 0.000 0.271 1114 N C -0.934 174.635 175.510 0.098 0.000 1.174 1114 N CA -0.137 52.960 53.050 0.078 0.000 1.096 1114 N CB 0.121 38.658 38.487 0.082 0.000 1.403 1114 N HN -0.140 nan 8.380 nan 0.000 0.522 1115 I N 2.074 122.689 120.570 0.074 0.000 2.362 1115 I HA 0.291 4.464 4.170 0.005 0.000 0.289 1115 I C 0.154 176.301 176.117 0.051 0.000 0.994 1115 I CA -0.573 60.765 61.300 0.063 0.000 1.158 1115 I CB 1.395 39.414 38.000 0.033 0.000 1.315 1115 I HN 0.369 nan 8.210 nan 0.000 0.451 1116 E N 5.954 126.181 120.200 0.046 0.000 2.202 1116 E HA 0.683 5.037 4.350 0.005 0.000 0.272 1116 E C -1.104 175.477 176.600 -0.032 0.000 0.951 1116 E CA -0.826 55.589 56.400 0.026 0.000 0.813 1116 E CB 2.716 32.471 29.700 0.092 0.000 1.151 1116 E HN 0.384 nan 8.360 nan 0.000 0.398 1117 L N 1.545 122.754 121.223 -0.023 0.000 2.341 1117 L HA 0.703 5.046 4.340 0.005 0.000 0.278 1117 L C -0.534 176.321 176.870 -0.025 0.000 1.005 1117 L CA -0.818 54.004 54.840 -0.031 0.000 0.818 1117 L CB 1.766 43.809 42.059 -0.026 0.000 1.259 1117 L HN 0.517 nan 8.230 nan 0.000 0.418 1118 A N 1.346 124.148 122.820 -0.030 0.000 2.365 1118 A HA 0.501 4.825 4.320 0.005 0.000 0.318 1118 A C 0.182 177.770 177.584 0.007 0.000 1.091 1118 A CA -0.499 51.531 52.037 -0.012 0.000 0.763 1118 A CB 1.461 20.444 19.000 -0.027 0.000 1.248 1118 A HN 0.907 nan 8.150 nan 0.000 0.442 1119 C N 0.738 120.053 119.300 0.025 0.000 2.673 1119 C HA 0.309 4.772 4.460 0.005 0.000 0.264 1119 C C 0.611 175.614 174.990 0.022 0.000 1.304 1119 C CA 0.696 59.739 59.018 0.041 0.000 1.727 1119 C CB -1.591 26.193 27.740 0.074 0.000 1.932 1119 C HN 0.961 nan 8.230 nan 0.000 0.563 1120 D N -2.700 117.710 120.400 0.016 0.000 2.692 1120 D HA 0.379 5.022 4.640 0.005 0.000 0.303 1120 D C 0.872 177.182 176.300 0.016 0.000 1.278 1120 D CA 0.055 54.062 54.000 0.012 0.000 0.852 1120 D CB 0.356 41.163 40.800 0.012 0.000 1.375 1120 D HN -0.139 nan 8.370 nan 0.000 0.453 1121 G N -1.126 107.684 108.800 0.016 0.000 2.448 1121 G HA2 -0.213 3.750 3.960 0.005 0.000 0.218 1121 G HA3 -0.213 3.750 3.960 0.005 0.000 0.218 1121 G C 1.220 176.152 174.900 0.054 0.000 1.135 1121 G CA 1.048 46.163 45.100 0.025 0.000 0.784 1121 G HN 0.430 nan 8.290 nan 0.000 0.543 1122 Q N 0.610 120.436 119.800 0.043 0.000 2.062 1122 Q HA 0.025 4.368 4.340 0.005 0.000 0.196 1122 Q C 2.289 178.361 176.000 0.120 0.000 0.967 1122 Q CA 1.749 57.592 55.803 0.067 0.000 0.832 1122 Q CB -0.399 28.354 28.738 0.025 0.000 0.899 1122 Q HN 0.584 nan 8.270 nan 0.000 0.442 1123 E N -0.717 119.527 120.200 0.073 0.000 2.085 1123 E HA -0.234 4.119 4.350 0.005 0.000 0.194 1123 E C 1.713 178.348 176.600 0.060 0.000 0.994 1123 E CA 1.097 57.535 56.400 0.064 0.000 0.801 1123 E CB -0.220 29.503 29.700 0.038 0.000 0.743 1123 E HN 0.450 nan 8.360 nan 0.000 0.453 1124 A N 0.806 123.654 122.820 0.046 0.000 1.865 1124 A HA -0.213 4.110 4.320 0.005 0.000 0.217 1124 A C 2.038 179.642 177.584 0.032 0.000 1.191 1124 A CA 1.534 53.574 52.037 0.005 0.000 0.623 1124 A CB -1.098 17.890 19.000 -0.019 0.000 0.826 1124 A HN 0.527 nan 8.150 nan 0.000 0.444 1125 F N 1.322 121.243 119.950 -0.048 0.000 2.091 1125 F HA -0.273 4.255 4.527 0.001 0.000 0.299 1125 F C 1.840 177.631 175.800 -0.015 0.000 1.103 1125 F CA 2.388 60.364 58.000 -0.040 0.000 1.228 1125 F CB -0.235 38.748 39.000 -0.028 0.000 0.984 1125 F HN 0.263 nan 8.300 nan 0.000 0.477 1126 D N 0.352 120.834 120.400 0.136 0.000 2.123 1126 D HA -0.172 4.471 4.640 0.005 0.000 0.196 1126 D C 2.224 178.499 176.300 -0.042 0.000 0.992 1126 D CA 1.356 55.385 54.000 0.048 0.000 0.833 1126 D CB -0.310 40.557 40.800 0.111 0.000 0.954 1126 D HN 0.365 nan 8.370 nan 0.000 0.455 1127 K N 0.329 120.728 120.400 -0.002 0.000 2.062 1127 K HA -0.019 4.305 4.320 0.005 0.000 0.205 1127 K C 2.214 178.851 176.600 0.060 0.000 1.051 1127 K CA 0.416 56.735 56.287 0.053 0.000 0.941 1127 K CB -0.163 32.406 32.500 0.115 0.000 0.719 1127 K HN 0.054 nan 8.250 nan 0.000 0.440 1128 V N 1.941 121.859 119.914 0.007 0.000 2.427 1128 V HA -0.224 3.899 4.120 0.005 0.000 0.248 1128 V C 2.416 178.401 176.094 -0.182 0.000 1.051 1128 V CA 1.567 63.837 62.300 -0.050 0.000 1.048 1128 V CB -0.387 31.282 31.823 -0.257 0.000 0.666 1128 V HN 0.328 nan 8.190 nan 0.000 0.456 1129 K N 0.077 120.279 120.400 -0.331 0.000 2.063 1129 K HA -0.238 4.086 4.320 0.005 0.000 0.208 1129 K C 2.166 178.671 176.600 -0.159 0.000 1.048 1129 K CA 1.921 58.005 56.287 -0.338 0.000 0.928 1129 K CB -0.115 32.080 32.500 -0.509 0.000 0.713 1129 K HN 0.548 nan 8.250 nan 0.000 0.442 1130 E N 0.250 120.386 120.200 -0.108 0.000 2.077 1130 E HA -0.200 4.153 4.350 0.005 0.000 0.193 1130 E C 2.018 178.571 176.600 -0.078 0.000 0.989 1130 E CA 1.052 57.412 56.400 -0.066 0.000 0.800 1130 E CB -0.023 29.656 29.700 -0.036 0.000 0.746 1130 E HN 0.181 nan 8.360 nan 0.000 0.452 1131 L N 0.631 121.789 121.223 -0.109 0.000 2.201 1131 L HA -0.132 4.212 4.340 0.005 0.000 0.212 1131 L C 2.305 179.110 176.870 -0.107 0.000 1.105 1131 L CA 1.347 56.093 54.840 -0.157 0.000 0.775 1131 L CB -0.242 41.611 42.059 -0.343 0.000 0.913 1131 L HN 0.078 nan 8.230 nan 0.000 0.440 1132 T N -1.243 113.265 114.554 -0.077 0.000 2.759 1132 T HA -0.189 4.164 4.350 0.005 0.000 0.269 1132 T C 2.008 176.684 174.700 -0.040 0.000 1.042 1132 T CA 1.642 63.718 62.100 -0.040 0.000 1.140 1132 T CB -0.152 68.691 68.868 -0.042 0.000 0.864 1132 T HN 0.431 nan 8.240 nan 0.000 0.455 1133 S N 1.356 117.028 115.700 -0.046 0.000 2.348 1133 S HA -0.087 4.387 4.470 0.005 0.000 0.221 1133 S C 1.965 176.544 174.600 -0.035 0.000 1.033 1133 S CA 1.055 59.234 58.200 -0.035 0.000 1.010 1133 S CB -0.271 62.910 63.200 -0.032 0.000 0.891 1133 S HN 0.523 nan 8.310 nan 0.000 0.442 1134 K N 0.716 121.089 120.400 -0.045 0.000 2.293 1134 K HA -0.054 4.270 4.320 0.005 0.000 0.204 1134 K C 1.114 177.689 176.600 -0.041 0.000 1.045 1134 K CA 0.679 56.939 56.287 -0.045 0.000 0.933 1134 K CB -0.474 31.990 32.500 -0.060 0.000 0.736 1134 K HN 0.532 nan 8.250 nan 0.000 0.463 1135 G N 1.995 110.770 108.800 -0.042 0.000 2.248 1135 G HA2 -0.255 3.708 3.960 0.005 0.000 0.252 1135 G HA3 -0.255 3.708 3.960 0.005 0.000 0.252 1135 G C -0.757 174.117 174.900 -0.044 0.000 1.085 1135 G CA 0.375 45.453 45.100 -0.037 0.000 0.845 1135 G HN 0.494 nan 8.290 nan 0.000 0.494 1136 E N -0.777 119.388 120.200 -0.058 0.000 2.366 1136 E HA 0.643 4.996 4.350 0.005 0.000 0.278 1136 E C -0.686 175.871 176.600 -0.071 0.000 0.923 1136 E CA -1.358 55.002 56.400 -0.067 0.000 0.761 1136 E CB 1.093 30.745 29.700 -0.079 0.000 1.231 1136 E HN 0.020 nan 8.360 nan 0.000 0.443 1137 N N 0.203 118.873 118.700 -0.051 0.000 2.476 1137 N HA 0.313 5.056 4.740 0.005 0.000 0.276 1137 N C -1.307 174.209 175.510 0.010 0.000 1.204 1137 N CA -0.459 52.608 53.050 0.029 0.000 0.974 1137 N CB 0.363 38.806 38.487 -0.074 0.000 1.204 1137 N HN 0.381 nan 8.380 nan 0.000 0.543 1138 Y N 0.972 121.403 120.300 0.219 0.000 2.304 1138 Y HA 0.197 4.748 4.550 0.002 0.000 0.328 1138 Y C 1.906 177.879 175.900 0.123 0.000 1.123 1138 Y CA -0.158 58.022 58.100 0.133 0.000 1.218 1138 Y CB 0.466 38.989 38.460 0.104 0.000 1.207 1138 Y HN 0.459 nan 8.280 nan 0.000 0.495 1139 N N 1.996 120.829 118.700 0.222 0.000 2.060 1139 N HA -0.183 4.561 4.740 0.005 0.000 0.195 1139 N C -0.084 175.495 175.510 0.115 0.000 1.028 1139 N CA 1.496 54.628 53.050 0.137 0.000 0.861 1139 N CB 0.088 38.649 38.487 0.125 0.000 1.029 1139 N HN 0.531 nan 8.380 nan 0.000 0.428 1140 M N 0.168 119.830 119.600 0.103 0.000 2.470 1140 M HA 0.423 4.906 4.480 0.005 0.000 0.285 1140 M C -1.546 174.672 176.300 -0.136 0.000 1.213 1140 M CA -0.419 54.839 55.300 -0.070 0.000 0.901 1140 M CB 3.221 35.691 32.600 -0.216 0.000 1.718 1140 M HN -0.170 nan 8.290 nan 0.000 0.469 1141 I N 1.801 122.215 120.570 -0.260 0.000 2.436 1141 I HA 0.418 4.591 4.170 0.005 0.000 0.289 1141 I C -1.320 174.538 176.117 -0.432 0.000 1.010 1141 I CA -0.481 60.642 61.300 -0.296 0.000 1.098 1141 I CB 1.602 39.460 38.000 -0.237 0.000 1.266 1141 I HN 0.461 nan 8.210 nan 0.000 0.434 1142 F N 6.415 126.287 119.950 -0.130 0.000 2.410 1142 F HA 0.495 5.024 4.527 0.004 0.000 0.349 1142 F C 0.189 175.915 175.800 -0.123 0.000 1.117 1142 F CA -0.534 57.394 58.000 -0.120 0.000 1.104 1142 F CB 1.563 40.499 39.000 -0.108 0.000 1.122 1142 F HN 0.338 nan 8.300 nan 0.000 0.483 1143 M N 4.158 123.776 119.600 0.029 0.000 2.134 1143 M HA 0.308 4.792 4.480 0.005 0.000 0.310 1143 M C -0.986 175.304 176.300 -0.017 0.000 0.966 1143 M CA -0.544 54.748 55.300 -0.014 0.000 0.922 1143 M CB 0.827 33.400 32.600 -0.044 0.000 1.537 1143 M HN 0.501 nan 8.290 nan 0.000 0.424 1144 D N 2.919 123.310 120.400 -0.015 0.000 2.382 1144 D HA 0.184 4.828 4.640 0.005 0.000 0.240 1144 D C 0.483 176.790 176.300 0.012 0.000 1.146 1144 D CA -0.104 53.881 54.000 -0.024 0.000 0.897 1144 D CB 1.209 41.989 40.800 -0.033 0.000 1.197 1144 D HN 0.451 nan 8.370 nan 0.000 0.432 1145 V N 1.881 121.826 119.914 0.053 0.000 2.326 1145 V HA -0.053 4.071 4.120 0.005 0.000 0.237 1145 V C 0.826 176.988 176.094 0.113 0.000 1.044 1145 V CA 1.004 63.386 62.300 0.137 0.000 1.035 1145 V CB -0.629 31.390 31.823 0.328 0.000 0.675 1145 V HN 0.591 nan 8.190 nan 0.000 0.470 1146 Q N 0.969 120.824 119.800 0.093 0.000 2.295 1146 Q HA 0.585 4.929 4.340 0.005 0.000 0.259 1146 Q C -0.851 175.151 176.000 0.003 0.000 0.976 1146 Q CA 0.534 56.370 55.803 0.054 0.000 0.923 1146 Q CB 1.020 29.768 28.738 0.017 0.000 1.185 1146 Q HN 0.475 nan 8.270 nan 0.000 0.410 1147 M N 2.370 121.976 119.600 0.010 0.000 2.534 1147 M HA 0.408 4.891 4.480 0.005 0.000 0.280 1147 M C -2.602 173.698 176.300 -0.001 0.000 1.217 1147 M CA -2.126 53.171 55.300 -0.005 0.000 0.893 1147 M CB 2.266 34.865 32.600 -0.002 0.000 1.730 1147 M HN 0.336 nan 8.290 nan 0.000 0.483 1148 P HA 0.351 nan 4.420 nan 0.000 0.272 1148 P C -0.388 176.911 177.300 -0.002 0.000 1.240 1148 P CA 0.029 63.126 63.100 -0.006 0.000 0.791 1148 P CB 0.690 32.384 31.700 -0.010 0.000 0.978 1149 K N -1.822 118.575 120.400 -0.004 0.000 9.671 1149 K HA -0.158 4.166 4.320 0.005 0.000 0.509 1149 K C -0.421 176.172 176.600 -0.011 0.000 0.371 1149 K CA 1.505 57.788 56.287 -0.007 0.000 1.956 1149 K CB -1.714 30.784 32.500 -0.004 0.000 0.711 1149 K HN 0.288 nan 8.250 nan 0.000 1.081 1150 V N 2.799 122.708 119.914 -0.008 0.000 2.612 1150 V HA 0.159 4.282 4.120 0.005 0.000 0.301 1150 V C -0.541 175.554 176.094 0.002 0.000 1.059 1150 V CA -0.670 61.623 62.300 -0.011 0.000 0.886 1150 V CB 1.671 33.480 31.823 -0.024 0.000 1.007 1150 V HN 0.495 nan 8.190 nan 0.000 0.426 1151 D N 3.720 124.125 120.400 0.010 0.000 2.414 1151 D HA 0.265 4.908 4.640 0.005 0.000 0.251 1151 D C 1.432 177.747 176.300 0.026 0.000 1.252 1151 D CA 0.328 54.343 54.000 0.026 0.000 0.999 1151 D CB 1.190 42.017 40.800 0.045 0.000 1.093 1151 D HN 0.481 nan 8.370 nan 0.000 0.515 1152 G N -0.872 107.951 108.800 0.038 0.000 2.448 1152 G HA2 -0.101 3.862 3.960 0.005 0.000 0.218 1152 G HA3 -0.101 3.862 3.960 0.005 0.000 0.218 1152 G C 1.649 176.568 174.900 0.031 0.000 1.135 1152 G CA 0.371 45.489 45.100 0.030 0.000 0.784 1152 G HN 0.439 nan 8.290 nan 0.000 0.543 1153 L N -0.302 120.946 121.223 0.041 0.000 2.017 1153 L HA -0.005 4.338 4.340 0.005 0.000 0.208 1153 L C 2.620 179.502 176.870 0.020 0.000 1.073 1153 L CA 0.548 55.407 54.840 0.032 0.000 0.745 1153 L CB -0.439 41.638 42.059 0.031 0.000 0.894 1153 L HN 0.218 nan 8.230 nan 0.000 0.432 1154 L N -0.945 120.285 121.223 0.012 0.000 2.072 1154 L HA -0.128 4.215 4.340 0.005 0.000 0.205 1154 L C 2.689 179.558 176.870 -0.001 0.000 1.079 1154 L CA 1.723 56.561 54.840 -0.003 0.000 0.752 1154 L CB -0.629 41.421 42.059 -0.016 0.000 0.906 1154 L HN 0.167 nan 8.230 nan 0.000 0.436 1155 S N -1.225 114.481 115.700 0.010 0.000 2.359 1155 S HA -0.246 4.227 4.470 0.005 0.000 0.223 1155 S C 1.952 176.584 174.600 0.054 0.000 1.039 1155 S CA 2.163 60.383 58.200 0.034 0.000 1.042 1155 S CB -0.554 62.665 63.200 0.031 0.000 0.915 1155 S HN 0.672 nan 8.310 nan 0.000 0.439 1156 T N 2.095 116.667 114.554 0.031 0.000 2.665 1156 T HA -0.158 4.196 4.350 0.005 0.000 0.268 1156 T C 1.889 176.621 174.700 0.054 0.000 1.035 1156 T CA 1.751 63.870 62.100 0.032 0.000 1.151 1156 T CB -0.402 68.479 68.868 0.021 0.000 0.862 1156 T HN 0.487 nan 8.240 nan 0.000 0.438 1157 K N 0.681 121.106 120.400 0.042 0.000 2.032 1157 K HA -0.126 4.198 4.320 0.005 0.000 0.209 1157 K C 2.358 178.996 176.600 0.064 0.000 1.048 1157 K CA 1.593 57.905 56.287 0.042 0.000 0.927 1157 K CB -0.277 32.234 32.500 0.019 0.000 0.712 1157 K HN 0.339 nan 8.250 nan 0.000 0.441 1158 M N 0.472 120.109 119.600 0.062 0.000 2.117 1158 M HA -0.159 4.324 4.480 0.005 0.000 0.262 1158 M C 2.227 178.714 176.300 0.312 0.000 1.065 1158 M CA 1.576 56.940 55.300 0.106 0.000 1.114 1158 M CB -0.319 32.223 32.600 -0.096 0.000 1.361 1158 M HN 0.136 nan 8.290 nan 0.000 0.408 1159 I N -0.478 120.258 120.570 0.276 0.000 2.179 1159 I HA -0.271 3.903 4.170 0.005 0.000 0.242 1159 I C 2.724 178.941 176.117 0.166 0.000 1.088 1159 I CA 1.046 62.452 61.300 0.176 0.000 1.357 1159 I CB -0.390 37.605 38.000 -0.009 0.000 1.051 1159 I HN 0.246 nan 8.210 nan 0.000 0.409 1160 R N 0.400 120.989 120.500 0.148 0.000 2.070 1160 R HA -0.137 4.206 4.340 0.005 0.000 0.233 1160 R C 2.325 178.697 176.300 0.120 0.000 1.137 1160 R CA 1.406 57.590 56.100 0.141 0.000 0.945 1160 R CB -0.879 29.481 30.300 0.100 0.000 0.845 1160 R HN 0.381 nan 8.270 nan 0.000 0.430 1161 R N 0.625 121.191 120.500 0.109 0.000 2.057 1161 R HA -0.089 4.254 4.340 0.005 0.000 0.229 1161 R C 1.282 177.647 176.300 0.108 0.000 1.136 1161 R CA 1.701 57.855 56.100 0.089 0.000 0.952 1161 R CB -0.030 30.309 30.300 0.066 0.000 0.848 1161 R HN 0.112 nan 8.270 nan 0.000 0.430 1162 D N -0.035 120.462 120.400 0.161 0.000 2.249 1162 D HA 0.006 4.649 4.640 0.005 0.000 0.205 1162 D C 0.309 176.711 176.300 0.171 0.000 0.962 1162 D CA 0.586 54.700 54.000 0.190 0.000 0.860 1162 D CB 0.254 41.234 40.800 0.299 0.000 0.955 1162 D HN 0.050 nan 8.370 nan 0.000 0.505 1163 L N -0.751 120.564 121.223 0.154 0.000 2.299 1163 L HA 0.431 4.775 4.340 0.005 0.000 0.268 1163 L C 1.917 178.848 176.870 0.101 0.000 1.012 1163 L CA -0.522 54.366 54.840 0.081 0.000 0.816 1163 L CB 0.499 42.552 42.059 -0.010 0.000 1.355 1163 L HN -0.085 nan 8.230 nan 0.000 0.457 1164 G N -1.141 107.713 108.800 0.090 0.000 2.535 1164 G HA2 -0.258 3.705 3.960 0.005 0.000 0.218 1164 G HA3 -0.258 3.705 3.960 0.005 0.000 0.218 1164 G C 0.404 175.357 174.900 0.088 0.000 1.122 1164 G CA 0.297 45.439 45.100 0.070 0.000 0.769 1164 G HN 0.474 nan 8.290 nan 0.000 0.549 1165 Y N 2.295 122.597 120.300 0.002 0.000 2.677 1165 Y HA 0.199 4.753 4.550 0.007 0.000 0.335 1165 Y C 1.851 177.752 175.900 0.001 0.000 1.162 1165 Y CA 0.787 58.887 58.100 -0.001 0.000 1.483 1165 Y CB 0.952 39.413 38.460 0.001 0.000 1.209 1165 Y HN 0.067 nan 8.280 nan 0.000 0.528 1166 T N -0.551 113.724 114.554 -0.464 0.000 3.010 1166 T HA 0.255 4.608 4.350 0.005 0.000 0.257 1166 T C 0.519 175.019 174.700 -0.332 0.000 1.020 1166 T CA -0.152 61.778 62.100 -0.284 0.000 0.938 1166 T CB 0.059 68.817 68.868 -0.182 0.000 1.049 1166 T HN 0.380 nan 8.240 nan 0.000 0.522 1167 S N 2.930 118.226 115.700 -0.673 0.000 2.693 1167 S HA 0.551 5.025 4.470 0.005 0.000 0.276 1167 S C -2.614 171.953 174.600 -0.056 0.000 1.192 1167 S CA -1.062 56.932 58.200 -0.343 0.000 0.994 1167 S CB 0.933 63.904 63.200 -0.382 0.000 1.012 1167 S HN 0.213 nan 8.310 nan 0.000 0.550 1168 P HA 0.282 nan 4.420 nan 0.000 0.268 1168 P C -1.072 176.165 177.300 -0.106 0.000 1.204 1168 P CA 0.206 63.238 63.100 -0.113 0.000 0.768 1168 P CB 0.208 31.802 31.700 -0.176 0.000 0.842 1169 I N 2.697 123.159 120.570 -0.180 0.000 2.447 1169 I HA 0.308 4.481 4.170 0.005 0.000 0.287 1169 I C -0.673 175.265 176.117 -0.297 0.000 1.023 1169 I CA -0.941 60.238 61.300 -0.201 0.000 1.083 1169 I CB 2.096 40.049 38.000 -0.079 0.000 1.245 1169 I HN -0.047 nan 8.210 nan 0.000 0.434 1170 V N 5.296 124.992 119.914 -0.364 0.000 2.448 1170 V HA 0.536 4.659 4.120 0.005 0.000 0.295 1170 V C 0.501 176.514 176.094 -0.135 0.000 1.025 1170 V CA -0.702 61.421 62.300 -0.295 0.000 0.859 1170 V CB 1.780 33.377 31.823 -0.378 0.000 0.988 1170 V HN 0.838 nan 8.190 nan 0.000 0.431 1171 A N 5.769 128.526 122.820 -0.104 0.000 2.477 1171 A HA 0.547 4.870 4.320 0.005 0.000 0.246 1171 A C -0.397 177.040 177.584 -0.245 0.000 1.078 1171 A CA 0.156 52.087 52.037 -0.177 0.000 0.770 1171 A CB 0.090 18.934 19.000 -0.260 0.000 1.011 1171 A HN 0.834 nan 8.150 nan 0.000 0.494 1172 L N 3.445 124.570 121.223 -0.163 0.000 2.485 1172 L HA 0.549 4.892 4.340 0.005 0.000 0.260 1172 L C -0.407 176.362 176.870 -0.168 0.000 0.998 1172 L CA 0.025 54.777 54.840 -0.146 0.000 0.883 1172 L CB 1.441 43.504 42.059 0.006 0.000 1.196 1172 L HN 0.916 nan 8.230 nan 0.000 0.443 1173 T N 1.264 115.676 114.554 -0.235 0.000 2.889 1173 T HA 0.491 4.844 4.350 0.005 0.000 0.315 1173 T C 0.674 175.292 174.700 -0.137 0.000 1.291 1173 T CA 0.390 62.389 62.100 -0.168 0.000 1.028 1173 T CB 1.874 70.681 68.868 -0.103 0.000 1.235 1173 T HN 0.513 nan 8.240 nan 0.000 0.491 1174 A N 2.497 125.201 122.820 -0.193 0.000 2.168 1174 A HA 0.306 4.629 4.320 0.005 0.000 0.215 1174 A C 0.424 177.951 177.584 -0.095 0.000 1.152 1174 A CA 0.332 52.265 52.037 -0.173 0.000 0.716 1174 A CB -0.725 18.138 19.000 -0.229 0.000 0.794 1174 A HN 0.620 nan 8.150 nan 0.000 0.465 1175 F N -0.118 119.883 119.950 0.085 0.000 2.572 1175 F HA 0.391 4.922 4.527 0.005 0.000 0.370 1175 F C 0.983 176.967 175.800 0.306 0.000 1.103 1175 F CA 0.689 58.803 58.000 0.189 0.000 1.286 1175 F CB 0.084 39.243 39.000 0.264 0.000 1.105 1175 F HN 0.576 nan 8.300 nan 0.000 0.583 1176 A N 2.044 125.127 122.820 0.438 0.000 4.466 1176 A HA 0.109 4.432 4.320 0.005 0.000 0.262 1176 A C -1.035 176.638 177.584 0.148 0.000 1.973 1176 A CA -0.573 51.670 52.037 0.343 0.000 0.618 1176 A CB -1.144 18.169 19.000 0.522 0.000 1.414 1176 A HN 0.482 nan 8.150 nan 0.000 0.560 1177 D N -0.608 119.822 120.400 0.050 0.000 2.539 1177 D HA 0.553 5.196 4.640 0.005 0.000 0.276 1177 D C 0.549 176.765 176.300 -0.139 0.000 1.206 1177 D CA 0.027 54.006 54.000 -0.034 0.000 1.081 1177 D CB 0.204 40.993 40.800 -0.017 0.000 1.142 1177 D HN 0.400 nan 8.370 nan 0.000 0.595 1178 D N -0.703 119.620 120.400 -0.127 0.000 2.178 1178 D HA -0.128 4.515 4.640 0.005 0.000 0.202 1178 D C 1.976 178.174 176.300 -0.171 0.000 0.974 1178 D CA 1.066 54.970 54.000 -0.160 0.000 0.841 1178 D CB -0.271 40.466 40.800 -0.104 0.000 0.953 1178 D HN 0.307 nan 8.370 nan 0.000 0.478 1179 S N 0.945 116.559 115.700 -0.143 0.000 2.359 1179 S HA -0.225 4.248 4.470 0.005 0.000 0.224 1179 S C 1.798 176.286 174.600 -0.185 0.000 1.035 1179 S CA 1.409 59.524 58.200 -0.142 0.000 1.018 1179 S CB -0.773 62.352 63.200 -0.126 0.000 0.876 1179 S HN 0.220 nan 8.310 nan 0.000 0.448 1180 N N 1.758 120.312 118.700 -0.243 0.000 2.120 1180 N HA 0.070 4.813 4.740 0.005 0.000 0.188 1180 N C 1.761 177.146 175.510 -0.208 0.000 1.024 1180 N CA 1.639 54.538 53.050 -0.251 0.000 0.852 1180 N CB -0.487 37.820 38.487 -0.299 0.000 1.003 1180 N HN 0.412 nan 8.380 nan 0.000 0.424 1181 I N 0.581 120.859 120.570 -0.488 0.000 2.226 1181 I HA -0.264 3.909 4.170 0.005 0.000 0.245 1181 I C 2.299 178.271 176.117 -0.243 0.000 1.100 1181 I CA 1.056 61.950 61.300 -0.677 0.000 1.374 1181 I CB -0.096 37.426 38.000 -0.796 0.000 1.057 1181 I HN 0.119 nan 8.210 nan 0.000 0.413 1182 K N 1.237 121.530 120.400 -0.179 0.000 2.057 1182 K HA -0.198 4.125 4.320 0.005 0.000 0.206 1182 K C 1.995 178.561 176.600 -0.057 0.000 1.050 1182 K CA 1.475 57.703 56.287 -0.097 0.000 0.935 1182 K CB -0.129 32.318 32.500 -0.087 0.000 0.715 1182 K HN 0.234 nan 8.250 nan 0.000 0.439 1183 E N -0.409 119.753 120.200 -0.064 0.000 2.051 1183 E HA -0.199 4.155 4.350 0.005 0.000 0.192 1183 E C 1.842 178.446 176.600 0.008 0.000 0.991 1183 E CA 1.570 57.949 56.400 -0.035 0.000 0.799 1183 E CB -0.107 29.557 29.700 -0.059 0.000 0.748 1183 E HN 0.422 nan 8.360 nan 0.000 0.449 1184 C N 0.198 119.528 119.300 0.051 0.000 2.432 1184 C HA -0.139 4.325 4.460 0.005 0.000 0.277 1184 C C 2.575 177.611 174.990 0.075 0.000 1.249 1184 C CA 0.341 59.428 59.018 0.115 0.000 1.725 1184 C CB -0.903 27.013 27.740 0.294 0.000 2.028 1184 C HN 0.435 nan 8.230 nan 0.000 0.477 1185 L N 0.731 121.989 121.223 0.057 0.000 2.046 1185 L HA -0.126 4.217 4.340 0.005 0.000 0.208 1185 L C 2.477 179.360 176.870 0.022 0.000 1.077 1185 L CA 1.744 56.606 54.840 0.038 0.000 0.747 1185 L CB -0.790 41.285 42.059 0.027 0.000 0.896 1185 L HN 0.406 nan 8.230 nan 0.000 0.432 1186 E N -1.202 119.005 120.200 0.011 0.000 2.338 1186 E HA -0.140 4.213 4.350 0.005 0.000 0.197 1186 E C 2.026 178.633 176.600 0.012 0.000 1.007 1186 E CA 1.068 57.473 56.400 0.007 0.000 0.849 1186 E CB -0.052 29.646 29.700 -0.003 0.000 0.774 1186 E HN 0.560 nan 8.360 nan 0.000 0.506 1187 S N -0.883 114.828 115.700 0.019 0.000 2.603 1187 S HA 0.134 4.607 4.470 0.005 0.000 0.220 1187 S C 1.447 176.062 174.600 0.026 0.000 0.967 1187 S CA 0.477 58.690 58.200 0.021 0.000 0.920 1187 S CB 0.544 63.759 63.200 0.025 0.000 0.773 1187 S HN 0.301 nan 8.310 nan 0.000 0.529 1188 G N 0.809 109.624 108.800 0.025 0.000 2.148 1188 G HA2 -0.187 3.776 3.960 0.005 0.000 0.203 1188 G HA3 -0.187 3.776 3.960 0.005 0.000 0.203 1188 G C -0.069 174.839 174.900 0.014 0.000 0.993 1188 G CA -0.055 45.060 45.100 0.026 0.000 0.661 1188 G HN 0.479 nan 8.290 nan 0.000 0.518 1189 M N 0.276 119.881 119.600 0.009 0.000 2.235 1189 M HA 0.313 4.796 4.480 0.005 0.000 0.351 1189 M C 1.322 177.592 176.300 -0.051 0.000 1.178 1189 M CA -0.138 55.146 55.300 -0.026 0.000 1.143 1189 M CB 0.598 33.199 32.600 0.002 0.000 1.530 1189 M HN 0.127 nan 8.290 nan 0.000 0.461 1190 N N 0.381 118.983 118.700 -0.164 0.000 2.376 1190 N HA 0.146 4.889 4.740 0.005 0.000 0.177 1190 N C 0.458 175.869 175.510 -0.165 0.000 1.024 1190 N CA 0.469 53.391 53.050 -0.212 0.000 0.893 1190 N CB 0.359 38.542 38.487 -0.507 0.000 0.980 1190 N HN 0.796 nan 8.380 nan 0.000 0.439 1191 G N -1.217 107.467 108.800 -0.192 0.000 2.606 1191 G HA2 0.551 4.514 3.960 0.005 0.000 0.300 1191 G HA3 0.551 4.514 3.960 0.005 0.000 0.300 1191 G C -2.078 172.912 174.900 0.149 0.000 1.360 1191 G CA -0.646 44.475 45.100 0.035 0.000 0.783 1191 G HN 0.014 nan 8.290 nan 0.000 0.484 1192 F N 0.056 120.041 119.950 0.058 0.000 2.605 1192 F HA 0.695 5.226 4.527 0.007 0.000 0.320 1192 F C -1.570 174.290 175.800 0.101 0.000 1.159 1192 F CA -0.863 57.178 58.000 0.068 0.000 0.999 1192 F CB 1.553 40.588 39.000 0.058 0.000 1.258 1192 F HN 0.400 nan 8.300 nan 0.000 0.464 1193 L N 4.943 126.081 121.223 -0.141 0.000 2.362 1193 L HA 0.577 4.920 4.340 0.005 0.000 0.275 1193 L C -0.223 176.505 176.870 -0.237 0.000 0.998 1193 L CA -0.775 54.044 54.840 -0.035 0.000 0.820 1193 L CB 2.145 44.211 42.059 0.013 0.000 1.270 1193 L HN 0.513 nan 8.230 nan 0.000 0.415 1194 S N 1.475 117.190 115.700 0.025 0.000 2.616 1194 S HA 0.423 4.896 4.470 0.005 0.000 0.277 1194 S C -0.298 174.298 174.600 -0.006 0.000 1.234 1194 S CA -0.761 57.463 58.200 0.041 0.000 1.028 1194 S CB 1.371 64.698 63.200 0.212 0.000 0.988 1194 S HN 0.403 nan 8.310 nan 0.000 0.522 1195 K N 2.706 123.088 120.400 -0.031 0.000 2.174 1195 K HA 0.340 4.663 4.320 0.005 0.000 0.275 1195 K C -2.434 174.158 176.600 -0.013 0.000 1.015 1195 K CA -1.723 54.539 56.287 -0.042 0.000 0.933 1195 K CB 0.290 32.749 32.500 -0.067 0.000 1.025 1195 K HN 0.346 nan 8.250 nan 0.000 0.463 1196 P HA 0.094 nan 4.420 nan 0.000 0.276 1196 P C -0.434 176.850 177.300 -0.027 0.000 1.230 1196 P CA -0.406 62.677 63.100 -0.029 0.000 0.776 1196 P CB 0.465 32.152 31.700 -0.022 0.000 0.888 1197 I N 2.793 123.332 120.570 -0.051 0.000 2.692 1197 I HA 0.118 4.291 4.170 0.005 0.000 0.284 1197 I C 1.185 177.279 176.117 -0.039 0.000 1.159 1197 I CA 0.037 61.305 61.300 -0.054 0.000 1.423 1197 I CB -0.707 37.229 38.000 -0.107 0.000 1.380 1197 I HN 0.314 nan 8.210 nan 0.000 0.580 1198 K N 5.148 125.535 120.400 -0.023 0.000 2.267 1198 K HA 0.467 4.790 4.320 0.005 0.000 0.246 1198 K C 0.867 177.456 176.600 -0.018 0.000 0.954 1198 K CA -0.848 55.429 56.287 -0.017 0.000 0.824 1198 K CB 2.214 34.713 32.500 -0.002 0.000 1.167 1198 K HN 0.321 nan 8.250 nan 0.000 0.431 1199 R N 0.847 121.337 120.500 -0.016 0.000 2.083 1199 R HA -0.143 4.200 4.340 0.005 0.000 0.237 1199 R C -0.942 175.361 176.300 0.004 0.000 1.137 1199 R CA 1.772 57.865 56.100 -0.013 0.000 0.951 1199 R CB -1.045 29.252 30.300 -0.006 0.000 0.851 1199 R HN 0.423 nan 8.270 nan 0.000 0.434 1200 P HA -0.175 nan 4.420 nan 0.000 0.217 1200 P C 0.786 178.103 177.300 0.029 0.000 1.150 1200 P CA 1.254 64.369 63.100 0.025 0.000 0.832 1200 P CB 0.069 31.783 31.700 0.023 0.000 0.787 1201 K N -0.345 120.071 120.400 0.025 0.000 2.103 1201 K HA -0.054 4.269 4.320 0.005 0.000 0.204 1201 K C 2.019 178.645 176.600 0.044 0.000 1.052 1201 K CA 0.665 56.976 56.287 0.039 0.000 0.945 1201 K CB -0.693 31.833 32.500 0.043 0.000 0.722 1201 K HN 0.010 nan 8.250 nan 0.000 0.443 1202 L N 1.195 122.428 121.223 0.015 0.000 2.042 1202 L HA -0.239 4.104 4.340 0.005 0.000 0.210 1202 L C 1.974 178.845 176.870 0.001 0.000 1.076 1202 L CA 1.744 56.585 54.840 0.002 0.000 0.749 1202 L CB -0.344 41.675 42.059 -0.066 0.000 0.893 1202 L HN 0.287 nan 8.230 nan 0.000 0.432 1203 K N -0.864 119.541 120.400 0.007 0.000 2.044 1203 K HA -0.210 4.114 4.320 0.005 0.000 0.210 1203 K C 1.877 178.505 176.600 0.046 0.000 1.049 1203 K CA 2.160 58.466 56.287 0.033 0.000 0.927 1203 K CB -0.388 32.161 32.500 0.082 0.000 0.713 1203 K HN 0.387 nan 8.250 nan 0.000 0.443 1204 T N 1.953 116.538 114.554 0.050 0.000 2.746 1204 T HA -0.106 4.248 4.350 0.005 0.000 0.267 1204 T C 1.879 176.598 174.700 0.032 0.000 1.039 1204 T CA 0.887 63.013 62.100 0.044 0.000 1.142 1204 T CB -0.064 68.828 68.868 0.041 0.000 0.866 1204 T HN 0.080 nan 8.240 nan 0.000 0.444 1205 I N 0.977 121.596 120.570 0.082 0.000 2.226 1205 I HA -0.089 4.084 4.170 0.005 0.000 0.245 1205 I C 2.294 178.493 176.117 0.137 0.000 1.100 1205 I CA 1.328 62.737 61.300 0.180 0.000 1.374 1205 I CB -1.002 37.182 38.000 0.308 0.000 1.057 1205 I HN 0.291 nan 8.210 nan 0.000 0.413 1206 L N -0.126 121.100 121.223 0.006 0.000 2.056 1206 L HA -0.197 4.146 4.340 0.005 0.000 0.207 1206 L C 2.498 179.349 176.870 -0.031 0.000 1.078 1206 L CA 1.405 56.138 54.840 -0.178 0.000 0.749 1206 L CB -0.888 40.697 42.059 -0.791 0.000 0.901 1206 L HN 0.190 nan 8.230 nan 0.000 0.433 1207 T N -1.068 113.533 114.554 0.079 0.000 2.788 1207 T HA -0.229 4.124 4.350 0.005 0.000 0.268 1207 T C 1.771 176.488 174.700 0.029 0.000 1.044 1207 T CA 1.427 63.639 62.100 0.186 0.000 1.139 1207 T CB -0.060 68.907 68.868 0.166 0.000 0.867 1207 T HN 0.335 nan 8.240 nan 0.000 0.454 1208 E N -0.339 119.796 120.200 -0.109 0.000 2.047 1208 E HA -0.028 4.325 4.350 0.005 0.000 0.191 1208 E C 1.298 177.664 176.600 -0.389 0.000 0.987 1208 E CA 1.165 57.337 56.400 -0.380 0.000 0.799 1208 E CB 0.000 29.249 29.700 -0.753 0.000 0.752 1208 E HN 0.603 nan 8.360 nan 0.000 0.449 1209 F N -1.599 118.364 119.950 0.022 0.000 2.740 1209 F HA 0.233 4.764 4.527 0.006 0.000 0.304 1209 F C 0.696 176.496 175.800 -0.000 0.000 1.098 1209 F CA -0.740 57.258 58.000 -0.003 0.000 1.258 1209 F CB 0.922 39.897 39.000 -0.041 0.000 1.061 1209 F HN -0.006 nan 8.300 nan 0.000 0.598 1210 C N 2.061 121.470 119.300 0.182 0.000 2.192 1210 C HA 0.682 5.145 4.460 0.005 0.000 0.337 1210 C C 1.731 176.820 174.990 0.166 0.000 1.103 1210 C CA -0.404 58.701 59.018 0.146 0.000 1.581 1210 C CB -1.553 26.244 27.740 0.095 0.000 2.070 1210 C HN 0.603 nan 8.230 nan 0.000 0.485 1211 A N 5.153 128.047 122.820 0.123 0.000 2.623 1211 A HA -0.296 4.027 4.320 0.005 0.000 0.245 1211 A C 2.177 179.827 177.584 0.109 0.000 1.768 1211 A CA 2.759 54.854 52.037 0.097 0.000 1.045 1211 A CB -1.454 17.588 19.000 0.070 0.000 0.578 1211 A HN 1.747 nan 8.150 nan 0.000 0.475 1212 A N -2.706 120.180 122.820 0.109 0.000 2.235 1212 A HA 0.309 4.632 4.320 0.005 0.000 0.208 1212 A C 0.856 178.510 177.584 0.116 0.000 1.172 1212 A CA 0.656 52.747 52.037 0.090 0.000 0.786 1212 A CB -0.539 18.503 19.000 0.069 0.000 0.804 1212 A HN 0.961 nan 8.150 nan 0.000 0.479 1213 Y N 1.685 122.012 120.300 0.045 0.000 2.802 1213 Y HA 0.173 4.726 4.550 0.005 0.000 0.333 1213 Y C 0.126 176.047 175.900 0.035 0.000 1.244 1213 Y CA 0.501 58.630 58.100 0.048 0.000 1.558 1213 Y CB 0.014 38.513 38.460 0.065 0.000 1.233 1213 Y HN 0.402 nan 8.280 nan 0.000 0.547 1214 Q N 4.735 124.196 119.800 -0.565 0.000 2.333 1214 Q HA 0.589 4.933 4.340 0.005 0.000 0.268 1214 Q C -0.405 175.102 176.000 -0.822 0.000 1.007 1214 Q CA -0.613 54.842 55.803 -0.580 0.000 0.810 1214 Q CB 2.034 30.627 28.738 -0.242 0.000 1.264 1214 Q HN 0.937 nan 8.270 nan 0.000 0.452 1215 G N 1.917 110.265 108.800 -0.753 0.000 2.495 1215 G HA2 0.655 4.618 3.960 0.005 0.000 0.318 1215 G HA3 0.655 4.618 3.960 0.005 0.000 0.318 1215 G C -1.046 173.769 174.900 -0.142 0.000 1.257 1215 G CA -0.620 44.217 45.100 -0.438 0.000 0.962 1215 G HN 0.359 nan 8.290 nan 0.000 0.483 1216 K N 0.490 120.863 120.400 -0.045 0.000 2.313 1216 K HA 0.927 5.250 4.320 0.005 0.000 0.235 1216 K C -0.891 175.724 176.600 0.025 0.000 1.035 1216 K CA -1.193 55.087 56.287 -0.012 0.000 0.868 1216 K CB 1.717 34.210 32.500 -0.012 0.000 1.232 1216 K HN 0.280 nan 8.250 nan 0.000 0.459 1217 K N 1.792 122.205 120.400 0.022 0.000 1.398 1217 K HA 0.044 4.367 4.320 0.005 0.000 0.853 1217 K C -1.533 175.073 176.600 0.010 0.000 1.309 1217 K CA 0.239 56.531 56.287 0.008 0.000 0.824 1217 K CB -1.002 31.496 32.500 -0.004 0.000 2.832 1217 K HN 0.964 nan 8.250 nan 0.000 0.254 1218 N N 0.000 118.707 118.700 0.012 0.000 1.763 1218 N HA 0.000 4.743 4.740 0.005 0.000 0.220 1218 N CA 0.000 53.056 53.050 0.011 0.000 0.885 1218 N CB 0.000 38.491 38.487 0.007 0.000 1.341 1218 N HN 0.000 nan 8.380 nan 0.000 0.667