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_L 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 0.063 0.000 1.055 1087 S CA 0.000 58.226 58.200 0.044 0.000 1.107 1087 S CB 0.000 63.222 63.200 0.037 0.000 0.593 1088 V N 4.502 124.469 119.914 0.088 0.000 2.584 1088 V HA 0.164 4.284 4.120 0.000 0.000 0.303 1088 V C 0.480 176.650 176.094 0.126 0.000 1.035 1088 V CA 0.650 63.021 62.300 0.118 0.000 1.172 1088 V CB 0.208 32.123 31.823 0.154 0.000 0.896 1088 V HN 0.711 nan 8.190 nan 0.000 0.486 1089 K N 5.317 125.810 120.400 0.154 0.000 2.397 1089 K HA 0.717 5.037 4.320 0.000 0.000 0.253 1089 K C -1.311 175.481 176.600 0.320 0.000 0.932 1089 K CA -0.620 55.792 56.287 0.208 0.000 0.795 1089 K CB 1.522 34.114 32.500 0.153 0.000 1.159 1089 K HN 0.633 nan 8.250 nan 0.000 0.424 1090 I N 4.330 125.068 120.570 0.281 0.000 2.569 1090 I HA 0.330 4.500 4.170 0.000 0.000 0.296 1090 I C -1.172 174.948 176.117 0.007 0.000 1.028 1090 I CA -1.347 60.069 61.300 0.192 0.000 1.082 1090 I CB 1.896 40.020 38.000 0.205 0.000 1.264 1090 I HN 0.481 nan 8.210 nan 0.000 0.429 1091 L N 7.542 128.557 121.223 -0.347 0.000 2.296 1091 L HA 0.579 4.919 4.340 0.000 0.000 0.286 1091 L C -0.937 175.839 176.870 -0.157 0.000 1.023 1091 L CA -0.331 54.177 54.840 -0.553 0.000 0.812 1091 L CB 1.559 42.879 42.059 -1.232 0.000 1.223 1091 L HN 0.284 nan 8.230 nan 0.000 0.421 1092 V N 6.091 125.968 119.914 -0.061 0.000 2.378 1092 V HA 0.463 4.583 4.120 0.000 0.000 0.288 1092 V C -0.511 175.580 176.094 -0.005 0.000 1.016 1092 V CA -0.651 61.669 62.300 0.033 0.000 0.840 1092 V CB 1.742 33.580 31.823 0.024 0.000 0.994 1092 V HN 0.511 nan 8.190 nan 0.000 0.431 1093 V N 4.768 124.689 119.914 0.012 0.000 2.334 1093 V HA 0.601 4.721 4.120 0.000 0.000 0.281 1093 V C -0.174 175.926 176.094 0.010 0.000 1.016 1093 V CA -0.348 61.950 62.300 -0.003 0.000 0.832 1093 V CB 1.255 33.068 31.823 -0.017 0.000 0.999 1093 V HN 0.836 nan 8.190 nan 0.000 0.439 1094 E N 2.806 123.004 120.200 -0.003 0.000 2.304 1094 E HA 0.212 4.562 4.350 0.000 0.000 0.277 1094 E C -0.658 175.918 176.600 -0.039 0.000 0.898 1094 E CA -0.387 56.007 56.400 -0.011 0.000 0.764 1094 E CB 2.419 32.114 29.700 -0.008 0.000 1.216 1094 E HN 0.838 nan 8.360 nan 0.000 0.419 1095 D N 1.369 121.743 120.400 -0.043 0.000 2.352 1095 D HA -0.055 4.585 4.640 0.000 0.000 0.232 1095 D C -0.018 176.214 176.300 -0.113 0.000 1.055 1095 D CA 0.270 54.227 54.000 -0.072 0.000 0.891 1095 D CB 0.220 40.992 40.800 -0.046 0.000 0.897 1095 D HN 0.086 nan 8.370 nan 0.000 0.529 1096 N N -0.082 118.557 118.700 -0.102 0.000 2.430 1096 N HA 0.029 4.769 4.740 0.000 0.000 0.290 1096 N C 0.313 175.789 175.510 -0.056 0.000 1.063 1096 N CA -0.378 52.610 53.050 -0.103 0.000 0.883 1096 N CB 1.021 39.482 38.487 -0.044 0.000 1.465 1096 N HN -0.144 nan 8.380 nan 0.000 0.493 1097 H N 2.190 121.256 119.070 -0.006 0.000 2.426 1097 H HA -0.079 4.477 4.556 0.000 0.000 0.298 1097 H C 1.655 176.976 175.328 -0.012 0.000 1.107 1097 H CA 1.250 57.293 56.048 -0.008 0.000 1.298 1097 H CB 0.337 30.096 29.762 -0.005 0.000 1.377 1097 H HN 0.288 nan 8.280 nan 0.000 0.519 1098 V N 1.478 121.458 119.914 0.109 0.000 2.295 1098 V HA -0.255 3.865 4.120 0.000 0.000 0.246 1098 V C 1.880 177.988 176.094 0.024 0.000 1.049 1098 V CA 1.957 64.288 62.300 0.051 0.000 1.024 1098 V CB -0.339 31.502 31.823 0.030 0.000 0.648 1098 V HN 0.443 nan 8.190 nan 0.000 0.447 1099 N N 0.041 118.748 118.700 0.012 0.000 2.084 1099 N HA -0.188 4.552 4.740 0.000 0.000 0.190 1099 N C 1.842 177.346 175.510 -0.010 0.000 1.030 1099 N CA 1.370 54.415 53.050 -0.009 0.000 0.849 1099 N CB -0.367 38.111 38.487 -0.016 0.000 1.012 1099 N HN 0.546 nan 8.380 nan 0.000 0.423 1100 Q N 0.381 120.188 119.800 0.012 0.000 2.077 1100 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 1100 Q C 1.518 177.519 176.000 0.001 0.000 0.989 1100 Q CA 1.198 57.010 55.803 0.015 0.000 0.853 1100 Q CB -0.136 28.644 28.738 0.069 0.000 0.907 1100 Q HN 0.402 nan 8.270 nan 0.000 0.418 1101 E N 0.045 120.253 120.200 0.013 0.000 2.153 1101 E HA -0.129 4.221 4.350 0.000 0.000 0.194 1101 E C 2.173 178.759 176.600 -0.022 0.000 0.988 1101 E CA 0.760 57.158 56.400 -0.003 0.000 0.811 1101 E CB -0.144 29.557 29.700 0.002 0.000 0.746 1101 E HN 0.190 nan 8.360 nan 0.000 0.466 1102 V N 1.404 121.302 119.914 -0.028 0.000 2.295 1102 V HA -0.236 3.884 4.120 0.000 0.000 0.246 1102 V C 2.396 178.448 176.094 -0.070 0.000 1.049 1102 V CA 1.500 63.775 62.300 -0.042 0.000 1.024 1102 V CB -0.405 31.393 31.823 -0.042 0.000 0.648 1102 V HN 0.187 nan 8.190 nan 0.000 0.447 1103 I N -0.271 120.244 120.570 -0.092 0.000 2.439 1103 I HA -0.213 3.957 4.170 0.000 0.000 0.251 1103 I C 2.517 178.551 176.117 -0.138 0.000 1.139 1103 I CA 1.511 62.715 61.300 -0.159 0.000 1.438 1103 I CB -0.356 37.515 38.000 -0.215 0.000 1.085 1103 I HN 0.268 nan 8.210 nan 0.000 0.427 1104 K N 1.132 121.484 120.400 -0.079 0.000 2.026 1104 K HA -0.256 4.064 4.320 0.000 0.000 0.208 1104 K C 2.374 178.950 176.600 -0.040 0.000 1.048 1104 K CA 1.470 57.729 56.287 -0.047 0.000 0.929 1104 K CB -0.039 32.449 32.500 -0.020 0.000 0.713 1104 K HN -0.053 nan 8.250 nan 0.000 0.439 1105 R N 0.894 121.372 120.500 -0.038 0.000 2.096 1105 R HA -0.079 4.261 4.340 0.000 0.000 0.240 1105 R C 2.149 178.427 176.300 -0.037 0.000 1.139 1105 R CA 2.028 58.110 56.100 -0.030 0.000 0.952 1105 R CB -0.495 29.788 30.300 -0.028 0.000 0.854 1105 R HN 0.315 nan 8.270 nan 0.000 0.436 1106 M N -0.405 119.157 119.600 -0.062 0.000 2.080 1106 M HA -0.179 4.301 4.480 0.000 0.000 0.260 1106 M C 2.055 178.318 176.300 -0.062 0.000 1.068 1106 M CA 1.736 56.992 55.300 -0.072 0.000 1.109 1106 M CB -0.251 32.278 32.600 -0.118 0.000 1.342 1106 M HN 0.161 nan 8.290 nan 0.000 0.405 1107 L N -0.334 120.844 121.223 -0.075 0.000 2.056 1107 L HA -0.232 4.108 4.340 0.000 0.000 0.207 1107 L C 2.134 179.012 176.870 0.014 0.000 1.078 1107 L CA 0.862 55.680 54.840 -0.037 0.000 0.749 1107 L CB -0.878 41.160 42.059 -0.034 0.000 0.901 1107 L HN 0.320 nan 8.230 nan 0.000 0.433 1108 N N 0.034 118.739 118.700 0.007 0.000 2.104 1108 N HA -0.158 4.583 4.740 0.000 0.000 0.190 1108 N C 1.676 177.202 175.510 0.027 0.000 1.024 1108 N CA 1.146 54.209 53.050 0.022 0.000 0.853 1108 N CB -0.323 38.170 38.487 0.011 0.000 1.008 1108 N HN 0.111 nan 8.380 nan 0.000 0.424 1109 L N 1.480 122.713 121.223 0.016 0.000 2.362 1109 L HA -0.023 4.317 4.340 0.000 0.000 0.219 1109 L C 1.369 178.264 176.870 0.042 0.000 1.134 1109 L CA 1.267 56.119 54.840 0.020 0.000 0.807 1109 L CB -0.598 41.465 42.059 0.006 0.000 0.927 1109 L HN 0.100 nan 8.230 nan 0.000 0.447 1110 E N -0.590 119.648 120.200 0.063 0.000 2.437 1110 E HA 0.216 4.566 4.350 0.000 0.000 0.189 1110 E C 1.314 178.023 176.600 0.182 0.000 1.054 1110 E CA 0.608 57.089 56.400 0.134 0.000 0.874 1110 E CB 0.042 29.824 29.700 0.137 0.000 1.011 1110 E HN 0.370 nan 8.360 nan 0.000 0.474 1111 G N 1.610 110.476 108.800 0.109 0.000 2.136 1111 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 1111 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 1111 G C 0.219 175.188 174.900 0.115 0.000 0.989 1111 G CA 0.009 45.167 45.100 0.096 0.000 0.682 1111 G HN 0.269 nan 8.290 nan 0.000 0.522 1112 I N 0.726 121.365 120.570 0.116 0.000 2.355 1112 I HA 0.348 4.518 4.170 0.000 0.000 0.288 1112 I C 1.084 177.247 176.117 0.077 0.000 0.999 1112 I CA -0.679 60.688 61.300 0.113 0.000 1.163 1112 I CB 1.377 39.455 38.000 0.130 0.000 1.316 1112 I HN 0.354 nan 8.210 nan 0.000 0.454 1113 E N 3.214 123.457 120.200 0.071 0.000 2.465 1113 E HA 0.070 4.420 4.350 0.000 0.000 0.209 1113 E C 0.408 177.044 176.600 0.060 0.000 0.951 1113 E CA -0.170 56.263 56.400 0.055 0.000 0.997 1113 E CB 0.310 30.035 29.700 0.043 0.000 1.025 1113 E HN 0.379 nan 8.360 nan 0.000 0.500 1114 N N 1.983 120.729 118.700 0.077 0.000 2.719 1114 N HA 0.221 4.961 4.740 0.000 0.000 0.243 1114 N C -1.343 174.236 175.510 0.113 0.000 1.104 1114 N CA -0.046 53.056 53.050 0.087 0.000 0.981 1114 N CB 0.080 38.620 38.487 0.088 0.000 1.290 1114 N HN 0.141 nan 8.380 nan 0.000 0.513 1115 I N 1.545 122.172 120.570 0.095 0.000 2.436 1115 I HA 0.288 4.458 4.170 0.000 0.000 0.289 1115 I C 0.155 176.325 176.117 0.088 0.000 1.010 1115 I CA -0.699 60.657 61.300 0.094 0.000 1.098 1115 I CB 1.928 39.965 38.000 0.060 0.000 1.266 1115 I HN 0.162 nan 8.210 nan 0.000 0.434 1116 E N 5.967 126.223 120.200 0.094 0.000 2.222 1116 E HA 0.712 5.062 4.350 0.000 0.000 0.267 1116 E C -1.225 175.385 176.600 0.017 0.000 0.963 1116 E CA -0.802 55.645 56.400 0.079 0.000 0.837 1116 E CB 2.548 32.348 29.700 0.166 0.000 1.183 1116 E HN 0.382 nan 8.360 nan 0.000 0.403 1117 L N 0.875 122.116 121.223 0.030 0.000 2.341 1117 L HA 0.850 5.190 4.340 0.000 0.000 0.267 1117 L C -0.679 176.207 176.870 0.026 0.000 1.009 1117 L CA -0.976 53.880 54.840 0.026 0.000 0.819 1117 L CB 1.907 44.001 42.059 0.059 0.000 1.323 1117 L HN 0.554 nan 8.230 nan 0.000 0.425 1118 A N 0.106 122.934 122.820 0.013 0.000 2.486 1118 A HA 0.488 4.808 4.320 0.000 0.000 0.300 1118 A C -0.144 177.441 177.584 0.002 0.000 1.048 1118 A CA -0.482 51.563 52.037 0.013 0.000 0.696 1118 A CB 1.504 20.501 19.000 -0.006 0.000 1.278 1118 A HN 0.835 nan 8.150 nan 0.000 0.405 1119 C N 0.803 120.099 119.300 -0.007 0.000 2.594 1119 C HA 0.340 4.800 4.460 0.000 0.000 0.265 1119 C C 0.579 175.546 174.990 -0.039 0.000 1.351 1119 C CA 0.896 59.882 59.018 -0.053 0.000 1.744 1119 C CB -1.494 26.191 27.740 -0.090 0.000 1.890 1119 C HN 0.937 nan 8.230 nan 0.000 0.551 1120 D N -2.756 117.636 120.400 -0.014 0.000 2.692 1120 D HA 0.326 4.966 4.640 0.000 0.000 0.290 1120 D C 0.890 177.195 176.300 0.009 0.000 1.281 1120 D CA 0.077 54.073 54.000 -0.006 0.000 0.804 1120 D CB 0.357 41.151 40.800 -0.009 0.000 1.331 1120 D HN -0.095 nan 8.370 nan 0.000 0.432 1121 G N -0.652 108.155 108.800 0.011 0.000 2.440 1121 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 1121 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 1121 G C 1.213 176.145 174.900 0.054 0.000 1.154 1121 G CA 1.597 46.711 45.100 0.024 0.000 0.767 1121 G HN 0.519 nan 8.290 nan 0.000 0.552 1122 Q N 0.540 120.364 119.800 0.039 0.000 2.083 1122 Q HA -0.017 4.323 4.340 0.000 0.000 0.198 1122 Q C 2.323 178.394 176.000 0.119 0.000 0.969 1122 Q CA 1.999 57.840 55.803 0.064 0.000 0.838 1122 Q CB -0.476 28.275 28.738 0.022 0.000 0.900 1122 Q HN 0.638 nan 8.270 nan 0.000 0.436 1123 E N -0.782 119.462 120.200 0.072 0.000 2.110 1123 E HA -0.204 4.146 4.350 0.000 0.000 0.193 1123 E C 1.714 178.355 176.600 0.069 0.000 0.988 1123 E CA 1.040 57.480 56.400 0.068 0.000 0.804 1123 E CB -0.241 29.484 29.700 0.042 0.000 0.745 1123 E HN 0.448 nan 8.360 nan 0.000 0.458 1124 A N 0.871 123.724 122.820 0.055 0.000 1.865 1124 A HA -0.203 4.117 4.320 0.000 0.000 0.217 1124 A C 2.048 179.662 177.584 0.050 0.000 1.191 1124 A CA 1.499 53.548 52.037 0.021 0.000 0.623 1124 A CB -1.103 17.893 19.000 -0.006 0.000 0.826 1124 A HN 0.544 nan 8.150 nan 0.000 0.444 1125 F N 1.354 121.284 119.950 -0.033 0.000 2.120 1125 F HA -0.262 4.265 4.527 0.000 0.000 0.300 1125 F C 1.817 177.616 175.800 -0.001 0.000 1.095 1125 F CA 2.312 60.298 58.000 -0.024 0.000 1.249 1125 F CB -0.217 38.773 39.000 -0.017 0.000 0.995 1125 F HN 0.259 nan 8.300 nan 0.000 0.480 1126 D N 0.485 120.985 120.400 0.167 0.000 2.104 1126 D HA -0.183 4.457 4.640 0.000 0.000 0.194 1126 D C 2.212 178.490 176.300 -0.036 0.000 0.994 1126 D CA 1.507 55.547 54.000 0.067 0.000 0.830 1126 D CB -0.351 40.518 40.800 0.116 0.000 0.959 1126 D HN 0.378 nan 8.370 nan 0.000 0.452 1127 K N 0.290 120.695 120.400 0.009 0.000 2.057 1127 K HA -0.052 4.268 4.320 0.000 0.000 0.206 1127 K C 2.194 178.831 176.600 0.062 0.000 1.050 1127 K CA 0.505 56.827 56.287 0.058 0.000 0.935 1127 K CB 0.006 32.576 32.500 0.117 0.000 0.715 1127 K HN 0.004 nan 8.250 nan 0.000 0.439 1128 V N 1.801 121.712 119.914 -0.004 0.000 2.358 1128 V HA -0.253 3.867 4.120 0.000 0.000 0.246 1128 V C 2.337 178.316 176.094 -0.191 0.000 1.047 1128 V CA 1.645 63.914 62.300 -0.050 0.000 1.035 1128 V CB -0.410 31.292 31.823 -0.201 0.000 0.658 1128 V HN 0.326 nan 8.190 nan 0.000 0.452 1129 K N 0.043 120.229 120.400 -0.355 0.000 2.020 1129 K HA -0.252 4.068 4.320 0.000 0.000 0.212 1129 K C 2.299 178.801 176.600 -0.163 0.000 1.050 1129 K CA 1.939 58.020 56.287 -0.344 0.000 0.929 1129 K CB -0.230 31.992 32.500 -0.463 0.000 0.714 1129 K HN 0.398 nan 8.250 nan 0.000 0.443 1130 E N 0.725 120.856 120.200 -0.115 0.000 2.049 1130 E HA -0.235 4.115 4.350 0.000 0.000 0.198 1130 E C 2.118 178.669 176.600 -0.082 0.000 1.007 1130 E CA 1.349 57.708 56.400 -0.068 0.000 0.809 1130 E CB -0.190 29.489 29.700 -0.035 0.000 0.749 1130 E HN 0.387 nan 8.360 nan 0.000 0.450 1131 L N 0.166 121.321 121.223 -0.114 0.000 2.046 1131 L HA -0.193 4.147 4.340 0.000 0.000 0.208 1131 L C 2.747 179.540 176.870 -0.128 0.000 1.077 1131 L CA 1.841 56.579 54.840 -0.170 0.000 0.747 1131 L CB -0.834 41.006 42.059 -0.366 0.000 0.896 1131 L HN 0.311 nan 8.230 nan 0.000 0.432 1132 T N -2.014 112.478 114.554 -0.104 0.000 2.881 1132 T HA -0.139 4.211 4.350 0.000 0.000 0.270 1132 T C 1.903 176.573 174.700 -0.050 0.000 1.068 1132 T CA 1.914 63.979 62.100 -0.060 0.000 1.131 1132 T CB -0.403 68.440 68.868 -0.041 0.000 0.871 1132 T HN 0.493 nan 8.240 nan 0.000 0.479 1133 S N 1.485 117.151 115.700 -0.057 0.000 2.345 1133 S HA 0.019 4.489 4.470 0.000 0.000 0.219 1133 S C 2.106 176.684 174.600 -0.037 0.000 1.031 1133 S CA 1.390 59.566 58.200 -0.040 0.000 0.984 1133 S CB -0.225 62.953 63.200 -0.036 0.000 0.874 1133 S HN 0.581 nan 8.310 nan 0.000 0.451 1134 K N 0.808 121.180 120.400 -0.047 0.000 2.633 1134 K HA 0.190 4.510 4.320 0.000 0.000 0.193 1134 K C 0.917 177.491 176.600 -0.043 0.000 1.033 1134 K CA 0.364 56.625 56.287 -0.043 0.000 0.980 1134 K CB -0.578 31.891 32.500 -0.052 0.000 0.800 1134 K HN 0.598 nan 8.250 nan 0.000 0.493 1135 G N -0.206 108.569 108.800 -0.042 0.000 2.225 1135 G HA2 -0.294 3.666 3.960 0.000 0.000 0.264 1135 G HA3 -0.294 3.666 3.960 0.000 0.000 0.264 1135 G C -0.197 174.677 174.900 -0.044 0.000 1.060 1135 G CA 0.455 45.533 45.100 -0.036 0.000 0.833 1135 G HN 0.530 nan 8.290 nan 0.000 0.498 1136 E N -2.134 118.028 120.200 -0.063 0.000 2.429 1136 E HA 0.939 5.289 4.350 0.000 0.000 0.276 1136 E C -0.458 176.095 176.600 -0.079 0.000 0.953 1136 E CA 0.313 56.669 56.400 -0.074 0.000 0.787 1136 E CB 0.771 30.412 29.700 -0.098 0.000 1.307 1136 E HN 1.833 nan 8.360 nan 0.000 0.458 1137 N N 0.197 118.867 118.700 -0.051 0.000 2.272 1137 N HA 0.633 5.373 4.740 0.000 0.000 0.305 1137 N C -0.755 174.774 175.510 0.032 0.000 1.103 1137 N CA -0.807 52.264 53.050 0.035 0.000 0.791 1137 N CB 0.875 39.392 38.487 0.050 0.000 1.356 1137 N HN 0.513 nan 8.380 nan 0.000 0.486 1138 Y N 1.050 121.487 120.300 0.228 0.000 2.497 1138 Y HA 0.120 4.670 4.550 0.000 0.000 0.334 1138 Y C 2.003 178.009 175.900 0.177 0.000 1.199 1138 Y CA 0.148 58.347 58.100 0.166 0.000 1.425 1138 Y CB 0.610 39.142 38.460 0.120 0.000 1.291 1138 Y HN 0.724 nan 8.280 nan 0.000 0.562 1139 N N 1.790 120.649 118.700 0.265 0.000 2.188 1139 N HA -0.085 4.655 4.740 0.000 0.000 0.184 1139 N C -0.124 175.471 175.510 0.141 0.000 1.018 1139 N CA 1.199 54.343 53.050 0.158 0.000 0.858 1139 N CB 0.192 38.758 38.487 0.132 0.000 0.989 1139 N HN 0.525 nan 8.380 nan 0.000 0.426 1140 M N 0.286 119.974 119.600 0.148 0.000 2.520 1140 M HA 0.413 4.893 4.480 0.000 0.000 0.280 1140 M C -1.717 174.522 176.300 -0.102 0.000 1.232 1140 M CA -0.411 54.877 55.300 -0.021 0.000 0.892 1140 M CB 3.243 35.706 32.600 -0.229 0.000 1.728 1140 M HN -0.193 nan 8.290 nan 0.000 0.475 1141 I N 1.451 121.886 120.570 -0.226 0.000 2.465 1141 I HA 0.461 4.632 4.170 0.000 0.000 0.291 1141 I C -1.480 174.403 176.117 -0.391 0.000 1.014 1141 I CA -0.500 60.639 61.300 -0.268 0.000 1.093 1141 I CB 1.916 39.779 38.000 -0.229 0.000 1.267 1141 I HN 0.472 nan 8.210 nan 0.000 0.431 1142 F N 6.255 126.164 119.950 -0.068 0.000 2.411 1142 F HA 0.519 5.046 4.527 0.000 0.000 0.352 1142 F C 0.075 175.848 175.800 -0.045 0.000 1.123 1142 F CA -0.600 57.378 58.000 -0.037 0.000 1.044 1142 F CB 1.716 40.695 39.000 -0.034 0.000 1.135 1142 F HN 0.309 nan 8.300 nan 0.000 0.461 1143 M N 4.062 123.737 119.600 0.125 0.000 2.134 1143 M HA 0.324 4.804 4.480 0.000 0.000 0.310 1143 M C -0.937 175.409 176.300 0.076 0.000 0.966 1143 M CA -0.516 54.822 55.300 0.064 0.000 0.922 1143 M CB 0.764 33.376 32.600 0.021 0.000 1.537 1143 M HN 0.386 nan 8.290 nan 0.000 0.424 1144 D N 3.381 123.815 120.400 0.057 0.000 2.493 1144 D HA 0.048 4.688 4.640 0.000 0.000 0.240 1144 D C 0.667 176.996 176.300 0.048 0.000 1.142 1144 D CA 0.182 54.212 54.000 0.050 0.000 0.872 1144 D CB 1.172 41.988 40.800 0.028 0.000 1.173 1144 D HN 0.527 nan 8.370 nan 0.000 0.467 1145 V N 3.401 123.351 119.914 0.061 0.000 2.331 1145 V HA -0.135 3.985 4.120 0.000 0.000 0.242 1145 V C 1.127 177.254 176.094 0.055 0.000 1.034 1145 V CA 1.150 63.487 62.300 0.062 0.000 1.027 1145 V CB -0.458 31.415 31.823 0.083 0.000 0.667 1145 V HN 0.663 nan 8.190 nan 0.000 0.457 1146 Q N 1.283 121.124 119.800 0.069 0.000 2.553 1146 Q HA 0.432 4.772 4.340 0.000 0.000 0.221 1146 Q C -0.759 175.265 176.000 0.039 0.000 1.219 1146 Q CA 0.253 56.096 55.803 0.066 0.000 0.955 1146 Q CB 0.602 29.410 28.738 0.118 0.000 1.399 1146 Q HN 0.504 nan 8.270 nan 0.000 0.551 1147 M N 2.960 122.574 119.600 0.024 0.000 2.591 1147 M HA 0.514 4.994 4.480 0.000 0.000 0.306 1147 M C -2.429 173.874 176.300 0.004 0.000 1.190 1147 M CA -2.181 53.125 55.300 0.009 0.000 0.889 1147 M CB 2.564 35.166 32.600 0.003 0.000 1.728 1147 M HN 0.215 nan 8.290 nan 0.000 0.458 1148 P HA 0.305 nan 4.420 nan 0.000 0.275 1148 P C 0.183 177.478 177.300 -0.008 0.000 1.227 1148 P CA 0.395 63.492 63.100 -0.005 0.000 0.781 1148 P CB 1.117 32.813 31.700 -0.007 0.000 0.906 1149 K N 1.072 121.466 120.400 -0.010 0.000 10.400 1149 K HA -0.185 4.135 4.320 0.000 0.000 0.519 1149 K C 0.448 177.038 176.600 -0.017 0.000 0.379 1149 K CA 1.686 57.964 56.287 -0.014 0.000 1.949 1149 K CB -2.642 29.849 32.500 -0.015 0.000 0.742 1149 K HN 0.397 nan 8.250 nan 0.000 1.161 1150 V N 3.788 123.692 119.914 -0.016 0.000 2.275 1150 V HA 0.441 4.561 4.120 0.000 0.000 0.272 1150 V C 0.035 176.124 176.094 -0.008 0.000 1.028 1150 V CA -0.269 62.020 62.300 -0.018 0.000 0.810 1150 V CB 0.556 32.365 31.823 -0.024 0.000 1.043 1150 V HN 0.852 nan 8.190 nan 0.000 0.453 1151 D N 3.874 124.271 120.400 -0.005 0.000 2.393 1151 D HA 0.182 4.822 4.640 0.000 0.000 0.246 1151 D C 1.549 177.854 176.300 0.008 0.000 1.275 1151 D CA 0.206 54.208 54.000 0.004 0.000 0.979 1151 D CB 1.029 41.833 40.800 0.006 0.000 1.101 1151 D HN 0.347 nan 8.370 nan 0.000 0.505 1152 G N -0.933 107.877 108.800 0.017 0.000 2.471 1152 G HA2 -0.111 3.849 3.960 0.000 0.000 0.219 1152 G HA3 -0.111 3.849 3.960 0.000 0.000 0.219 1152 G C 1.559 176.470 174.900 0.018 0.000 1.125 1152 G CA 0.567 45.680 45.100 0.020 0.000 0.775 1152 G HN 0.454 nan 8.290 nan 0.000 0.548 1153 L N -0.216 121.016 121.223 0.015 0.000 2.005 1153 L HA 0.046 4.386 4.340 0.000 0.000 0.207 1153 L C 2.717 179.592 176.870 0.008 0.000 1.072 1153 L CA 0.607 55.454 54.840 0.011 0.000 0.744 1153 L CB -0.685 41.377 42.059 0.004 0.000 0.895 1153 L HN 0.111 nan 8.230 nan 0.000 0.433 1154 L N -0.481 120.742 121.223 -0.000 0.000 2.046 1154 L HA -0.237 4.103 4.340 0.000 0.000 0.208 1154 L C 2.855 179.724 176.870 -0.002 0.000 1.077 1154 L CA 1.670 56.505 54.840 -0.010 0.000 0.747 1154 L CB -0.168 41.877 42.059 -0.023 0.000 0.896 1154 L HN 0.325 nan 8.230 nan 0.000 0.432 1155 S N -1.006 114.699 115.700 0.008 0.000 2.359 1155 S HA -0.224 4.246 4.470 0.000 0.000 0.224 1155 S C 1.864 176.498 174.600 0.057 0.000 1.035 1155 S CA 2.176 60.397 58.200 0.035 0.000 1.018 1155 S CB -0.220 62.998 63.200 0.031 0.000 0.876 1155 S HN 0.548 nan 8.310 nan 0.000 0.448 1156 T N 1.469 116.044 114.554 0.035 0.000 2.684 1156 T HA -0.126 4.224 4.350 0.000 0.000 0.267 1156 T C 1.883 176.618 174.700 0.060 0.000 1.036 1156 T CA 1.743 63.866 62.100 0.039 0.000 1.148 1156 T CB -0.304 68.581 68.868 0.028 0.000 0.863 1156 T HN 0.453 nan 8.240 nan 0.000 0.436 1157 K N 0.331 120.758 120.400 0.044 0.000 2.057 1157 K HA 0.011 4.331 4.320 0.000 0.000 0.207 1157 K C 2.403 179.043 176.600 0.066 0.000 1.049 1157 K CA 1.171 57.485 56.287 0.044 0.000 0.931 1157 K CB -0.167 32.345 32.500 0.020 0.000 0.714 1157 K HN 0.299 nan 8.250 nan 0.000 0.440 1158 M N 0.355 119.993 119.600 0.064 0.000 2.080 1158 M HA -0.195 4.285 4.480 0.000 0.000 0.260 1158 M C 2.145 178.618 176.300 0.287 0.000 1.068 1158 M CA 1.623 56.979 55.300 0.093 0.000 1.109 1158 M CB -0.324 32.244 32.600 -0.054 0.000 1.342 1158 M HN 0.178 nan 8.290 nan 0.000 0.405 1159 I N -0.376 120.364 120.570 0.283 0.000 2.142 1159 I HA -0.321 3.849 4.170 0.000 0.000 0.240 1159 I C 2.698 178.917 176.117 0.171 0.000 1.078 1159 I CA 1.407 62.832 61.300 0.208 0.000 1.343 1159 I CB -0.405 37.625 38.000 0.050 0.000 1.046 1159 I HN 0.281 nan 8.210 nan 0.000 0.405 1160 R N 0.204 120.797 120.500 0.154 0.000 2.066 1160 R HA -0.082 4.258 4.340 0.000 0.000 0.232 1160 R C 2.435 178.803 176.300 0.114 0.000 1.131 1160 R CA 1.017 57.203 56.100 0.144 0.000 0.955 1160 R CB -0.340 30.024 30.300 0.107 0.000 0.851 1160 R HN 0.315 nan 8.270 nan 0.000 0.432 1161 R N 0.543 121.104 120.500 0.103 0.000 2.075 1161 R HA -0.062 4.278 4.340 0.000 0.000 0.226 1161 R C 1.736 178.093 176.300 0.095 0.000 1.114 1161 R CA 1.265 57.413 56.100 0.080 0.000 0.972 1161 R CB -0.562 29.773 30.300 0.058 0.000 0.869 1161 R HN 0.247 nan 8.270 nan 0.000 0.437 1162 D N -0.241 120.246 120.400 0.145 0.000 2.162 1162 D HA -0.055 4.585 4.640 0.000 0.000 0.203 1162 D C 1.077 177.464 176.300 0.145 0.000 0.967 1162 D CA 0.620 54.723 54.000 0.171 0.000 0.840 1162 D CB 0.304 41.282 40.800 0.297 0.000 0.972 1162 D HN -0.031 nan 8.370 nan 0.000 0.482 1163 L N -0.755 120.548 121.223 0.134 0.000 2.664 1163 L HA 0.398 4.738 4.340 0.000 0.000 0.233 1163 L C 1.720 178.639 176.870 0.081 0.000 1.113 1163 L CA 0.666 55.546 54.840 0.068 0.000 0.896 1163 L CB -0.049 42.005 42.059 -0.009 0.000 1.163 1163 L HN 0.221 nan 8.230 nan 0.000 0.497 1164 G N -0.602 108.253 108.800 0.092 0.000 2.168 1164 G HA2 -0.401 3.559 3.960 0.000 0.000 0.257 1164 G HA3 -0.401 3.559 3.960 0.000 0.000 0.257 1164 G C 0.304 175.257 174.900 0.088 0.000 0.997 1164 G CA 0.430 45.573 45.100 0.072 0.000 0.708 1164 G HN 0.364 nan 8.290 nan 0.000 0.520 1165 Y N 1.815 122.116 120.300 0.003 0.000 2.569 1165 Y HA 0.359 4.909 4.550 0.000 0.000 0.332 1165 Y C 1.771 177.670 175.900 -0.002 0.000 1.120 1165 Y CA 1.220 59.320 58.100 -0.000 0.000 1.416 1165 Y CB 0.888 39.352 38.460 0.007 0.000 1.210 1165 Y HN 0.264 nan 8.280 nan 0.000 0.528 1166 T N 0.002 114.352 114.554 -0.341 0.000 3.044 1166 T HA 0.262 4.612 4.350 0.000 0.000 0.260 1166 T C 0.483 174.964 174.700 -0.366 0.000 1.019 1166 T CA -0.225 61.725 62.100 -0.249 0.000 0.921 1166 T CB -0.026 68.747 68.868 -0.158 0.000 1.053 1166 T HN 0.405 nan 8.240 nan 0.000 0.533 1167 S N 3.146 118.376 115.700 -0.784 0.000 2.645 1167 S HA 0.484 4.954 4.470 0.000 0.000 0.266 1167 S C -2.544 171.939 174.600 -0.194 0.000 1.258 1167 S CA -0.962 56.918 58.200 -0.533 0.000 0.990 1167 S CB 0.658 63.473 63.200 -0.642 0.000 0.967 1167 S HN 0.206 nan 8.310 nan 0.000 0.556 1168 P HA 0.293 nan 4.420 nan 0.000 0.271 1168 P C -1.016 176.270 177.300 -0.023 0.000 1.216 1168 P CA 0.161 63.198 63.100 -0.105 0.000 0.771 1168 P CB 0.199 31.792 31.700 -0.178 0.000 0.864 1169 I N 2.801 123.337 120.570 -0.057 0.000 2.439 1169 I HA 0.275 4.445 4.170 0.000 0.000 0.285 1169 I C -0.574 175.479 176.117 -0.107 0.000 1.021 1169 I CA -0.987 60.274 61.300 -0.066 0.000 1.091 1169 I CB 2.016 40.022 38.000 0.010 0.000 1.242 1169 I HN -0.054 nan 8.210 nan 0.000 0.439 1170 V N 5.528 125.351 119.914 -0.151 0.000 2.398 1170 V HA 0.514 4.634 4.120 0.000 0.000 0.286 1170 V C 0.580 176.722 176.094 0.081 0.000 1.026 1170 V CA -0.630 61.642 62.300 -0.047 0.000 0.868 1170 V CB 1.655 33.425 31.823 -0.089 0.000 0.982 1170 V HN 0.831 nan 8.190 nan 0.000 0.443 1171 A N 6.261 129.158 122.820 0.128 0.000 2.440 1171 A HA 0.613 4.933 4.320 0.000 0.000 0.251 1171 A C -0.266 177.436 177.584 0.196 0.000 1.089 1171 A CA -0.171 51.956 52.037 0.151 0.000 0.779 1171 A CB 0.012 19.103 19.000 0.152 0.000 1.022 1171 A HN 0.825 nan 8.150 nan 0.000 0.492 1172 L N 2.913 124.230 121.223 0.157 0.000 2.264 1172 L HA 0.431 4.771 4.340 0.000 0.000 0.287 1172 L C 0.446 177.381 176.870 0.108 0.000 1.039 1172 L CA -0.132 54.788 54.840 0.133 0.000 0.829 1172 L CB 1.006 43.122 42.059 0.095 0.000 1.211 1172 L HN 0.751 nan 8.230 nan 0.000 0.427 1173 T N 1.105 115.731 114.554 0.121 0.000 2.907 1173 T HA 0.596 4.946 4.350 0.000 0.000 0.292 1173 T C 0.625 175.330 174.700 0.008 0.000 1.043 1173 T CA 0.064 62.216 62.100 0.087 0.000 1.003 1173 T CB 1.974 70.912 68.868 0.116 0.000 1.084 1173 T HN 0.580 nan 8.240 nan 0.000 0.483 1174 A N 2.892 125.648 122.820 -0.106 0.000 2.147 1174 A HA 0.414 4.734 4.320 0.000 0.000 0.211 1174 A C -0.022 177.219 177.584 -0.571 0.000 1.160 1174 A CA 0.274 52.079 52.037 -0.386 0.000 0.781 1174 A CB -0.079 18.551 19.000 -0.617 0.000 0.842 1174 A HN 0.640 nan 8.150 nan 0.000 0.475 1175 F N -0.563 119.384 119.950 -0.004 0.000 2.443 1175 F HA 0.545 5.072 4.527 0.000 0.000 0.369 1175 F C 0.909 176.669 175.800 -0.067 0.000 1.090 1175 F CA -0.468 57.516 58.000 -0.027 0.000 1.129 1175 F CB 1.325 40.307 39.000 -0.030 0.000 1.367 1175 F HN 0.071 nan 8.300 nan 0.000 0.465 1176 A N 1.109 123.953 122.820 0.039 0.000 2.327 1176 A HA 0.304 4.624 4.320 0.000 0.000 0.228 1176 A C 0.844 178.353 177.584 -0.124 0.000 1.275 1176 A CA 0.326 52.291 52.037 -0.121 0.000 0.875 1176 A CB -1.555 17.411 19.000 -0.056 0.000 0.925 1176 A HN 0.732 nan 8.150 nan 0.000 0.493 1177 D N -0.719 119.671 120.400 -0.016 0.000 2.488 1177 D HA 0.341 4.981 4.640 0.000 0.000 0.238 1177 D C 0.987 177.237 176.300 -0.083 0.000 1.138 1177 D CA 0.489 54.475 54.000 -0.023 0.000 0.873 1177 D CB -0.332 40.477 40.800 0.016 0.000 1.183 1177 D HN 0.614 nan 8.370 nan 0.000 0.458 1178 D N 0.068 120.424 120.400 -0.075 0.000 2.172 1178 D HA -0.075 4.565 4.640 0.000 0.000 0.196 1178 D C 2.596 178.852 176.300 -0.073 0.000 0.999 1178 D CA 2.983 56.933 54.000 -0.083 0.000 0.856 1178 D CB -0.882 39.892 40.800 -0.043 0.000 0.934 1178 D HN 0.885 nan 8.370 nan 0.000 0.453 1179 S N 0.163 115.829 115.700 -0.056 0.000 2.353 1179 S HA -0.082 4.388 4.470 0.000 0.000 0.222 1179 S C 2.373 176.937 174.600 -0.060 0.000 1.035 1179 S CA 2.668 60.837 58.200 -0.052 0.000 1.025 1179 S CB -1.444 61.725 63.200 -0.050 0.000 0.902 1179 S HN 0.963 nan 8.310 nan 0.000 0.440 1180 N N 0.904 119.565 118.700 -0.065 0.000 2.104 1180 N HA 0.070 4.810 4.740 0.000 0.000 0.190 1180 N C 2.241 177.710 175.510 -0.067 0.000 1.024 1180 N CA 3.072 56.088 53.050 -0.057 0.000 0.853 1180 N CB -1.475 37.000 38.487 -0.020 0.000 1.008 1180 N HN 0.998 nan 8.380 nan 0.000 0.424 1181 I N 0.597 121.094 120.570 -0.121 0.000 2.202 1181 I HA 0.120 4.290 4.170 0.000 0.000 0.242 1181 I C 2.962 179.041 176.117 -0.062 0.000 1.091 1181 I CA 2.734 63.951 61.300 -0.138 0.000 1.368 1181 I CB -1.963 35.871 38.000 -0.277 0.000 1.058 1181 I HN 0.854 nan 8.210 nan 0.000 0.410 1182 K N 0.316 120.683 120.400 -0.056 0.000 2.044 1182 K HA -0.298 4.022 4.320 0.000 0.000 0.210 1182 K C 2.099 178.686 176.600 -0.022 0.000 1.049 1182 K CA 2.075 58.344 56.287 -0.029 0.000 0.927 1182 K CB -1.304 31.180 32.500 -0.027 0.000 0.713 1182 K HN 0.876 nan 8.250 nan 0.000 0.443 1183 E N -0.468 119.715 120.200 -0.028 0.000 2.118 1183 E HA -0.173 4.178 4.350 0.000 0.000 0.195 1183 E C 2.106 178.700 176.600 -0.010 0.000 0.992 1183 E CA 1.376 57.764 56.400 -0.021 0.000 0.804 1183 E CB -0.383 29.300 29.700 -0.028 0.000 0.741 1183 E HN 0.651 nan 8.360 nan 0.000 0.458 1184 C N 0.311 119.607 119.300 -0.007 0.000 2.466 1184 C HA -0.033 4.427 4.460 0.000 0.000 0.278 1184 C C 2.586 177.582 174.990 0.011 0.000 1.288 1184 C CA 0.274 59.298 59.018 0.009 0.000 1.722 1184 C CB -0.918 26.837 27.740 0.024 0.000 2.017 1184 C HN 0.475 nan 8.230 nan 0.000 0.488 1185 L N 0.619 121.846 121.223 0.007 0.000 2.046 1185 L HA -0.177 4.163 4.340 0.000 0.000 0.208 1185 L C 2.566 179.436 176.870 0.001 0.000 1.077 1185 L CA 1.609 56.453 54.840 0.006 0.000 0.747 1185 L CB -0.775 41.288 42.059 0.008 0.000 0.896 1185 L HN 0.441 nan 8.230 nan 0.000 0.432 1186 E N -0.256 119.944 120.200 -0.001 0.000 2.268 1186 E HA -0.169 4.181 4.350 0.000 0.000 0.195 1186 E C 2.199 178.799 176.600 0.001 0.000 0.995 1186 E CA 1.278 57.677 56.400 -0.002 0.000 0.836 1186 E CB -0.002 29.695 29.700 -0.006 0.000 0.763 1186 E HN 0.511 nan 8.360 nan 0.000 0.491 1187 S N -1.011 114.691 115.700 0.003 0.000 2.527 1187 S HA 0.090 4.560 4.470 0.000 0.000 0.222 1187 S C 1.533 176.141 174.600 0.014 0.000 0.985 1187 S CA 0.600 58.804 58.200 0.008 0.000 0.921 1187 S CB 0.590 63.795 63.200 0.009 0.000 0.772 1187 S HN 0.327 nan 8.310 nan 0.000 0.529 1188 G N 0.548 109.354 108.800 0.010 0.000 2.205 1188 G HA2 -0.142 3.818 3.960 0.000 0.000 0.180 1188 G HA3 -0.142 3.818 3.960 0.000 0.000 0.180 1188 G C 0.006 174.910 174.900 0.006 0.000 1.004 1188 G CA -0.107 45.001 45.100 0.013 0.000 0.670 1188 G HN 0.435 nan 8.290 nan 0.000 0.496 1189 M N 1.047 120.649 119.600 0.003 0.000 2.202 1189 M HA 0.352 4.832 4.480 0.000 0.000 0.316 1189 M C 1.092 177.370 176.300 -0.037 0.000 1.138 1189 M CA 0.289 55.584 55.300 -0.008 0.000 1.151 1189 M CB 0.477 33.086 32.600 0.016 0.000 1.422 1189 M HN 0.347 nan 8.290 nan 0.000 0.471 1190 N N -0.442 118.206 118.700 -0.088 0.000 2.307 1190 N HA 0.314 5.054 4.740 0.000 0.000 0.248 1190 N C -0.355 175.030 175.510 -0.208 0.000 1.322 1190 N CA -0.237 52.717 53.050 -0.160 0.000 0.861 1190 N CB 1.389 39.720 38.487 -0.259 0.000 1.303 1190 N HN 0.821 nan 8.380 nan 0.000 0.498 1191 G N 0.692 109.463 108.800 -0.049 0.000 2.466 1191 G HA2 0.473 4.433 3.960 0.000 0.000 0.291 1191 G HA3 0.473 4.433 3.960 0.000 0.000 0.291 1191 G C -2.126 172.903 174.900 0.214 0.000 1.460 1191 G CA -0.921 44.217 45.100 0.064 0.000 0.791 1191 G HN 0.217 nan 8.290 nan 0.000 0.505 1192 F N -0.987 119.016 119.950 0.088 0.000 2.601 1192 F HA 0.878 5.405 4.527 0.000 0.000 0.309 1192 F C -1.726 174.143 175.800 0.115 0.000 1.089 1192 F CA -1.557 56.498 58.000 0.091 0.000 0.940 1192 F CB 1.698 40.739 39.000 0.069 0.000 1.273 1192 F HN 0.452 nan 8.300 nan 0.000 0.450 1193 L N 3.335 124.653 121.223 0.158 0.000 2.381 1193 L HA 0.547 4.887 4.340 0.000 0.000 0.274 1193 L C -0.345 176.650 176.870 0.210 0.000 0.988 1193 L CA -0.959 53.925 54.840 0.073 0.000 0.824 1193 L CB 2.410 44.516 42.059 0.078 0.000 1.263 1193 L HN 0.917 nan 8.230 nan 0.000 0.410 1194 S N 2.001 117.828 115.700 0.212 0.000 2.565 1194 S HA 0.444 4.914 4.470 0.000 0.000 0.274 1194 S C -0.353 174.284 174.600 0.062 0.000 1.309 1194 S CA -0.937 57.366 58.200 0.173 0.000 1.043 1194 S CB 1.258 64.568 63.200 0.182 0.000 0.939 1194 S HN 0.463 nan 8.310 nan 0.000 0.504 1195 K N 2.346 122.757 120.400 0.019 0.000 2.174 1195 K HA 0.417 4.737 4.320 0.000 0.000 0.275 1195 K C -2.316 174.263 176.600 -0.036 0.000 1.015 1195 K CA -1.696 54.579 56.287 -0.020 0.000 0.933 1195 K CB 0.272 32.746 32.500 -0.043 0.000 1.025 1195 K HN 0.529 nan 8.250 nan 0.000 0.463 1196 P HA 0.121 nan 4.420 nan 0.000 0.276 1196 P C -0.357 176.928 177.300 -0.025 0.000 1.230 1196 P CA -0.467 62.614 63.100 -0.031 0.000 0.776 1196 P CB 0.444 32.126 31.700 -0.030 0.000 0.888 1197 I N 1.265 121.815 120.570 -0.033 0.000 2.752 1197 I HA 0.042 4.212 4.170 0.000 0.000 0.289 1197 I C 1.288 177.379 176.117 -0.043 0.000 1.197 1197 I CA 0.155 61.430 61.300 -0.042 0.000 1.432 1197 I CB -1.201 36.754 38.000 -0.076 0.000 1.359 1197 I HN 0.469 nan 8.210 nan 0.000 0.571 1198 K N 6.130 126.507 120.400 -0.038 0.000 2.265 1198 K HA 0.303 4.623 4.320 0.000 0.000 0.267 1198 K C 0.985 177.557 176.600 -0.047 0.000 0.994 1198 K CA -0.645 55.620 56.287 -0.036 0.000 0.860 1198 K CB 0.734 33.220 32.500 -0.024 0.000 1.099 1198 K HN 0.678 nan 8.250 nan 0.000 0.448 1199 R N 2.104 122.577 120.500 -0.045 0.000 2.096 1199 R HA -0.120 4.220 4.340 0.000 0.000 0.240 1199 R C -0.806 175.469 176.300 -0.040 0.000 1.139 1199 R CA 2.541 58.612 56.100 -0.048 0.000 0.952 1199 R CB -0.688 29.589 30.300 -0.037 0.000 0.854 1199 R HN 0.615 nan 8.270 nan 0.000 0.436 1200 P HA -0.160 nan 4.420 nan 0.000 0.217 1200 P C 0.456 177.734 177.300 -0.037 0.000 1.150 1200 P CA 1.320 64.404 63.100 -0.026 0.000 0.832 1200 P CB 0.019 31.707 31.700 -0.020 0.000 0.787 1201 K N -0.291 120.082 120.400 -0.044 0.000 2.057 1201 K HA -0.074 4.246 4.320 0.000 0.000 0.207 1201 K C 2.005 178.571 176.600 -0.056 0.000 1.049 1201 K CA 0.818 57.070 56.287 -0.059 0.000 0.931 1201 K CB -1.395 31.067 32.500 -0.065 0.000 0.714 1201 K HN 0.191 nan 8.250 nan 0.000 0.440 1202 L N 1.710 122.898 121.223 -0.057 0.000 2.046 1202 L HA -0.215 4.125 4.340 0.000 0.000 0.208 1202 L C 2.316 179.152 176.870 -0.057 0.000 1.077 1202 L CA 1.863 56.667 54.840 -0.060 0.000 0.747 1202 L CB -0.441 41.543 42.059 -0.125 0.000 0.896 1202 L HN 0.075 nan 8.230 nan 0.000 0.432 1203 K N -0.033 120.332 120.400 -0.058 0.000 2.032 1203 K HA -0.155 4.165 4.320 0.000 0.000 0.209 1203 K C 1.893 178.458 176.600 -0.060 0.000 1.048 1203 K CA 2.406 58.663 56.287 -0.050 0.000 0.927 1203 K CB -0.648 31.852 32.500 -0.000 0.000 0.712 1203 K HN 0.273 nan 8.250 nan 0.000 0.441 1204 T N 1.636 116.154 114.554 -0.059 0.000 2.720 1204 T HA -0.088 4.262 4.350 0.000 0.000 0.268 1204 T C 1.673 176.281 174.700 -0.152 0.000 1.037 1204 T CA 1.352 63.399 62.100 -0.089 0.000 1.144 1204 T CB -0.156 68.660 68.868 -0.087 0.000 0.864 1204 T HN 0.101 nan 8.240 nan 0.000 0.444 1205 I N 0.926 121.434 120.570 -0.103 0.000 2.226 1205 I HA -0.116 4.054 4.170 0.000 0.000 0.245 1205 I C 2.334 178.394 176.117 -0.095 0.000 1.100 1205 I CA 1.359 62.620 61.300 -0.065 0.000 1.374 1205 I CB -0.949 37.132 38.000 0.135 0.000 1.057 1205 I HN 0.293 nan 8.210 nan 0.000 0.413 1206 L N -0.006 121.146 121.223 -0.119 0.000 1.994 1206 L HA -0.232 4.109 4.340 0.000 0.000 0.208 1206 L C 2.574 179.316 176.870 -0.214 0.000 1.071 1206 L CA 1.680 56.346 54.840 -0.290 0.000 0.745 1206 L CB -1.004 40.607 42.059 -0.747 0.000 0.892 1206 L HN 0.203 nan 8.230 nan 0.000 0.431 1207 T N -0.773 113.724 114.554 -0.095 0.000 2.720 1207 T HA -0.217 4.133 4.350 0.000 0.000 0.268 1207 T C 1.754 176.419 174.700 -0.060 0.000 1.037 1207 T CA 1.539 63.694 62.100 0.093 0.000 1.144 1207 T CB -0.162 68.746 68.868 0.066 0.000 0.864 1207 T HN 0.390 nan 8.240 nan 0.000 0.444 1208 E N -0.426 119.602 120.200 -0.287 0.000 2.107 1208 E HA 0.029 4.379 4.350 0.000 0.000 0.191 1208 E C 1.333 177.667 176.600 -0.442 0.000 0.982 1208 E CA 0.934 57.010 56.400 -0.541 0.000 0.809 1208 E CB 0.016 29.015 29.700 -1.168 0.000 0.756 1208 E HN 0.589 nan 8.360 nan 0.000 0.459 1209 F N -1.463 118.485 119.950 -0.004 0.000 2.789 1209 F HA 0.224 4.751 4.527 0.000 0.000 0.320 1209 F C 0.810 176.600 175.800 -0.016 0.000 1.079 1209 F CA -0.824 57.165 58.000 -0.019 0.000 1.205 1209 F CB 0.894 39.864 39.000 -0.049 0.000 1.046 1209 F HN -0.070 nan 8.300 nan 0.000 0.586 1210 C N 3.284 122.665 119.300 0.135 0.000 2.289 1210 C HA 0.743 5.204 4.460 0.000 0.000 0.340 1210 C C 1.028 176.104 174.990 0.142 0.000 1.152 1210 C CA -1.063 58.021 59.018 0.110 0.000 1.650 1210 C CB -1.777 25.990 27.740 0.044 0.000 2.203 1210 C HN 0.333 nan 8.230 nan 0.000 0.511 1211 A N 4.969 127.855 122.820 0.111 0.000 2.498 1211 A HA 0.477 4.797 4.320 0.000 0.000 0.239 1211 A C 1.385 179.036 177.584 0.112 0.000 1.068 1211 A CA 0.796 52.890 52.037 0.094 0.000 0.766 1211 A CB -0.091 18.944 19.000 0.058 0.000 1.003 1211 A HN 2.587 nan 8.150 nan 0.000 0.497 1212 A N 0.310 123.187 122.820 0.095 0.000 3.396 1212 A HA -0.228 4.092 4.320 0.000 0.000 0.267 1212 A C 0.397 178.051 177.584 0.115 0.000 1.139 1212 A CA 1.254 53.340 52.037 0.082 0.000 1.115 1212 A CB -2.694 16.349 19.000 0.071 0.000 1.133 1212 A HN 2.217 nan 8.150 nan 0.000 0.920 1213 Y N 1.378 121.697 120.300 0.032 0.000 2.632 1213 Y HA 0.434 4.984 4.550 0.000 0.000 0.329 1213 Y C 0.920 176.832 175.900 0.020 0.000 1.174 1213 Y CA 1.347 59.468 58.100 0.034 0.000 1.469 1213 Y CB -0.242 38.242 38.460 0.041 0.000 1.242 1213 Y HN 1.241 nan 8.280 nan 0.000 0.540 1214 Q N 0.000 119.479 119.800 -0.535 0.000 2.315 1214 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 1214 Q CA 0.000 55.499 55.803 -0.507 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