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 3p1d_1_B DATA FIRST_RESID 1083 DATA SEQUENCE KIFKPEELRQ ALMPTLEALY RQDPESLPFR QPVDPQLLGI PDYFDIVKNP DATA SEQUENCE MDLSTIKRKL DTGQYQEPWQ YVDDVWLMFN NAWLYNRKTS RVYKFCSKLA DATA SEQUENCE EVFEQEIDPV MQSL 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 1083 K HA 0.000 nan 4.320 nan 0.000 0.191 1083 K C 0.000 176.293 176.600 -0.512 0.000 0.988 1083 K CA 0.000 56.104 56.287 -0.305 0.000 0.838 1083 K CB 0.000 32.534 32.500 0.057 0.000 1.064 1084 I N 1.097 121.013 120.570 -1.089 0.000 2.798 1084 I HA 0.679 4.828 4.170 -0.035 0.000 0.323 1084 I C -0.807 175.021 176.117 -0.482 0.000 1.468 1084 I CA -0.681 60.284 61.300 -0.559 0.000 0.800 1084 I CB -0.810 36.986 38.000 -0.339 0.000 2.090 1084 I HN 0.440 nan 8.210 nan 0.000 0.584 1085 F N 1.668 121.646 119.950 0.047 0.000 2.411 1085 F HA 0.665 5.173 4.527 -0.033 0.000 0.350 1085 F C 0.887 176.704 175.800 0.029 0.000 1.114 1085 F CA -1.002 57.022 58.000 0.039 0.000 1.135 1085 F CB 1.089 40.119 39.000 0.051 0.000 1.120 1085 F HN 0.427 nan 8.300 nan 0.000 0.495 1086 K N 4.856 125.365 120.400 0.180 0.000 2.284 1086 K HA 0.318 4.617 4.320 -0.035 0.000 0.287 1086 K C -2.181 174.488 176.600 0.115 0.000 1.081 1086 K CA -1.723 54.632 56.287 0.114 0.000 0.910 1086 K CB -0.302 32.239 32.500 0.068 0.000 1.088 1086 K HN 0.456 nan 8.250 nan 0.000 0.478 1087 P HA -0.129 nan 4.420 nan 0.000 0.231 1087 P C 1.096 178.415 177.300 0.031 0.000 1.158 1087 P CA 1.571 64.707 63.100 0.060 0.000 0.763 1087 P CB 0.355 32.081 31.700 0.045 0.000 0.805 1088 E N 0.504 120.722 120.200 0.031 0.000 2.086 1088 E HA -0.059 4.270 4.350 -0.035 0.000 0.190 1088 E C 1.988 178.599 176.600 0.018 0.000 0.975 1088 E CA 1.401 57.811 56.400 0.017 0.000 0.813 1088 E CB -1.530 28.178 29.700 0.014 0.000 0.768 1088 E HN 0.431 nan 8.360 nan 0.000 0.457 1089 E N 0.226 120.447 120.200 0.035 0.000 2.502 1089 E HA 0.397 4.726 4.350 -0.035 0.000 0.194 1089 E C 1.892 178.519 176.600 0.046 0.000 1.062 1089 E CA 0.752 57.175 56.400 0.039 0.000 0.867 1089 E CB -0.633 29.096 29.700 0.049 0.000 0.888 1089 E HN 0.689 nan 8.360 nan 0.000 0.510 1090 L N -1.287 119.961 121.223 0.041 0.000 2.316 1090 L HA 0.111 4.430 4.340 -0.035 0.000 0.207 1090 L C 2.631 179.460 176.870 -0.068 0.000 1.070 1090 L CA 1.167 56.005 54.840 -0.003 0.000 0.820 1090 L CB 0.076 42.127 42.059 -0.013 0.000 0.992 1090 L HN 0.257 nan 8.230 nan 0.000 0.466 1091 R N 0.178 120.652 120.500 -0.044 0.000 2.170 1091 R HA -0.233 4.086 4.340 -0.035 0.000 0.242 1091 R C 2.045 178.310 176.300 -0.058 0.000 1.145 1091 R CA 2.172 58.239 56.100 -0.056 0.000 0.984 1091 R CB -1.427 28.861 30.300 -0.019 0.000 0.869 1091 R HN 0.822 nan 8.270 nan 0.000 0.455 1092 Q N -0.979 118.801 119.800 -0.034 0.000 2.083 1092 Q HA 0.068 4.387 4.340 -0.035 0.000 0.198 1092 Q C 2.251 178.230 176.000 -0.035 0.000 0.969 1092 Q CA 1.655 57.442 55.803 -0.025 0.000 0.838 1092 Q CB -0.362 28.372 28.738 -0.006 0.000 0.900 1092 Q HN 0.654 nan 8.270 nan 0.000 0.436 1093 A N -0.138 122.655 122.820 -0.044 0.000 1.975 1093 A HA 0.015 4.314 4.320 -0.035 0.000 0.215 1093 A C 1.817 179.341 177.584 -0.099 0.000 1.170 1093 A CA 0.578 52.585 52.037 -0.049 0.000 0.656 1093 A CB -0.186 18.799 19.000 -0.025 0.000 0.821 1093 A HN 0.395 nan 8.150 nan 0.000 0.449 1094 L N -1.838 119.274 121.223 -0.186 0.000 2.307 1094 L HA 0.019 4.338 4.340 -0.035 0.000 0.211 1094 L C 2.546 179.267 176.870 -0.248 0.000 1.099 1094 L CA 0.783 55.413 54.840 -0.351 0.000 0.816 1094 L CB -0.351 41.258 42.059 -0.749 0.000 0.952 1094 L HN 0.383 nan 8.230 nan 0.000 0.455 1095 M N 1.021 120.537 119.600 -0.140 0.000 2.108 1095 M HA -0.090 4.369 4.480 -0.035 0.000 0.261 1095 M C -0.762 175.552 176.300 0.023 0.000 1.066 1095 M CA 2.129 57.406 55.300 -0.039 0.000 1.107 1095 M CB -1.148 31.437 32.600 -0.025 0.000 1.356 1095 M HN -0.097 nan 8.290 nan 0.000 0.406 1096 P HA -0.166 nan 4.420 nan 0.000 0.216 1096 P C 1.514 178.858 177.300 0.074 0.000 1.154 1096 P CA 2.469 65.588 63.100 0.032 0.000 0.865 1096 P CB -0.747 30.958 31.700 0.009 0.000 0.789 1097 T N -3.208 111.400 114.554 0.090 0.000 2.867 1097 T HA -0.109 4.220 4.350 -0.035 0.000 0.268 1097 T C 1.737 176.625 174.700 0.313 0.000 1.057 1097 T CA 0.782 62.989 62.100 0.179 0.000 1.136 1097 T CB -1.082 67.901 68.868 0.191 0.000 0.874 1097 T HN -0.061 nan 8.240 nan 0.000 0.466 1098 L N 1.136 122.550 121.223 0.318 0.000 2.072 1098 L HA 0.185 4.504 4.340 -0.035 0.000 0.205 1098 L C 2.546 179.615 176.870 0.331 0.000 1.079 1098 L CA 1.677 56.727 54.840 0.350 0.000 0.752 1098 L CB -0.701 41.579 42.059 0.370 0.000 0.906 1098 L HN 0.254 nan 8.230 nan 0.000 0.436 1099 E N -0.220 120.123 120.200 0.239 0.000 2.070 1099 E HA -0.287 4.042 4.350 -0.035 0.000 0.197 1099 E C 2.188 178.897 176.600 0.181 0.000 1.004 1099 E CA 1.439 57.951 56.400 0.186 0.000 0.805 1099 E CB -0.399 29.349 29.700 0.080 0.000 0.744 1099 E HN 0.651 nan 8.360 nan 0.000 0.451 1100 A N 1.015 123.920 122.820 0.142 0.000 1.940 1100 A HA -0.206 4.093 4.320 -0.035 0.000 0.219 1100 A C 2.184 179.827 177.584 0.099 0.000 1.176 1100 A CA 1.280 53.381 52.037 0.107 0.000 0.631 1100 A CB -0.693 18.362 19.000 0.092 0.000 0.814 1100 A HN 0.147 nan 8.150 nan 0.000 0.446 1101 L N -2.536 118.757 121.223 0.118 0.000 1.994 1101 L HA -0.210 4.109 4.340 -0.035 0.000 0.208 1101 L C 2.579 179.436 176.870 -0.022 0.000 1.071 1101 L CA 1.690 56.540 54.840 0.017 0.000 0.745 1101 L CB -0.908 41.125 42.059 -0.044 0.000 0.892 1101 L HN 0.427 nan 8.230 nan 0.000 0.431 1102 Y N 0.254 120.560 120.300 0.009 0.000 2.193 1102 Y HA -0.250 4.277 4.550 -0.039 0.000 0.285 1102 Y C 2.811 178.706 175.900 -0.009 0.000 1.166 1102 Y CA 1.329 59.431 58.100 0.003 0.000 1.181 1102 Y CB -0.266 38.202 38.460 0.014 0.000 0.976 1102 Y HN 0.043 nan 8.280 nan 0.000 0.520 1103 R N 0.066 120.653 120.500 0.145 0.000 2.189 1103 R HA -0.091 4.228 4.340 -0.035 0.000 0.223 1103 R C 0.127 176.440 176.300 0.020 0.000 1.092 1103 R CA 0.467 56.612 56.100 0.074 0.000 0.989 1103 R CB -0.103 30.230 30.300 0.055 0.000 0.876 1103 R HN 0.268 nan 8.270 nan 0.000 0.457 1104 Q N 1.464 121.256 119.800 -0.013 0.000 2.296 1104 Q HA 0.066 4.385 4.340 -0.035 0.000 0.263 1104 Q C -0.702 175.237 176.000 -0.101 0.000 1.026 1104 Q CA 0.532 56.293 55.803 -0.070 0.000 0.912 1104 Q CB 0.968 29.638 28.738 -0.113 0.000 1.198 1104 Q HN 0.049 nan 8.270 nan 0.000 0.407 1105 D N 3.783 124.124 120.400 -0.097 0.000 2.757 1105 D HA 0.273 4.892 4.640 -0.035 0.000 0.249 1105 D C -1.946 174.275 176.300 -0.132 0.000 1.168 1105 D CA -1.625 52.312 54.000 -0.105 0.000 0.870 1105 D CB 2.105 42.880 40.800 -0.042 0.000 1.411 1105 D HN 0.180 nan 8.370 nan 0.000 0.525 1106 P HA 0.159 nan 4.420 nan 0.000 0.255 1106 P C 0.489 177.441 177.300 -0.581 0.000 1.248 1106 P CA 0.192 63.139 63.100 -0.255 0.000 0.807 1106 P CB 0.828 32.453 31.700 -0.125 0.000 1.150 1107 E N 0.923 120.655 120.200 -0.780 0.000 2.160 1107 E HA -0.148 4.181 4.350 -0.035 0.000 0.195 1107 E C 2.097 178.492 176.600 -0.342 0.000 0.991 1107 E CA 1.903 57.679 56.400 -1.039 0.000 0.810 1107 E CB -0.578 28.764 29.700 -0.596 0.000 0.742 1107 E HN 0.389 nan 8.360 nan 0.000 0.466 1108 S N 0.076 115.665 115.700 -0.186 0.000 2.522 1108 S HA 0.022 4.471 4.470 -0.035 0.000 0.227 1108 S C 1.856 176.509 174.600 0.089 0.000 0.986 1108 S CA 0.122 58.309 58.200 -0.021 0.000 0.929 1108 S CB -0.270 62.854 63.200 -0.127 0.000 0.769 1108 S HN 0.153 nan 8.310 nan 0.000 0.529 1109 L N 1.271 122.506 121.223 0.020 0.000 2.012 1109 L HA -0.008 4.311 4.340 -0.035 0.000 0.210 1109 L C -0.696 176.183 176.870 0.015 0.000 1.073 1109 L CA 1.269 56.126 54.840 0.027 0.000 0.748 1109 L CB -1.818 40.252 42.059 0.019 0.000 0.891 1109 L HN 0.279 nan 8.230 nan 0.000 0.431 1110 P HA -0.107 nan 4.420 nan 0.000 0.234 1110 P C 0.873 177.907 177.300 -0.444 0.000 1.167 1110 P CA 1.224 64.182 63.100 -0.236 0.000 0.763 1110 P CB 0.009 31.503 31.700 -0.344 0.000 0.835 1111 F N -1.607 118.294 119.950 -0.081 0.000 2.695 1111 F HA 0.249 4.753 4.527 -0.039 0.000 0.303 1111 F C 1.985 177.684 175.800 -0.168 0.000 1.091 1111 F CA -0.076 57.845 58.000 -0.132 0.000 1.300 1111 F CB -0.052 38.850 39.000 -0.163 0.000 1.071 1111 F HN -0.240 nan 8.300 nan 0.000 0.578 1112 R N -0.101 120.394 120.500 -0.009 0.000 2.240 1112 R HA 0.087 4.406 4.340 -0.035 0.000 0.203 1112 R C 0.250 176.568 176.300 0.029 0.000 1.011 1112 R CA 0.664 56.758 56.100 -0.010 0.000 1.007 1112 R CB 0.074 30.410 30.300 0.061 0.000 0.911 1112 R HN 0.227 nan 8.270 nan 0.000 0.468 1113 Q N 0.091 119.881 119.800 -0.016 0.000 2.423 1113 Q HA 0.399 4.718 4.340 -0.035 0.000 0.278 1113 Q C -2.674 173.292 176.000 -0.058 0.000 1.097 1113 Q CA -2.497 53.293 55.803 -0.022 0.000 0.809 1113 Q CB 1.883 30.600 28.738 -0.035 0.000 1.391 1113 Q HN -0.144 nan 8.270 nan 0.000 0.428 1114 P HA 0.043 nan 4.420 nan 0.000 0.268 1114 P C -0.362 176.861 177.300 -0.129 0.000 1.205 1114 P CA -0.189 62.883 63.100 -0.048 0.000 0.771 1114 P CB 0.455 32.157 31.700 0.005 0.000 0.858 1115 V N 3.681 123.460 119.914 -0.225 0.000 2.540 1115 V HA -0.025 4.074 4.120 -0.035 0.000 0.297 1115 V C 0.779 176.641 176.094 -0.387 0.000 1.024 1115 V CA 0.771 62.789 62.300 -0.470 0.000 1.105 1115 V CB -0.001 31.208 31.823 -1.024 0.000 0.938 1115 V HN 0.552 nan 8.190 nan 0.000 0.482 1116 D N 7.484 127.683 120.400 -0.335 0.000 2.485 1116 D HA 0.326 4.945 4.640 -0.035 0.000 0.229 1116 D C -1.745 174.356 176.300 -0.331 0.000 1.101 1116 D CA -2.106 51.750 54.000 -0.241 0.000 0.906 1116 D CB 2.003 42.728 40.800 -0.125 0.000 1.019 1116 D HN 0.219 nan 8.370 nan 0.000 0.516 1117 P HA -0.118 nan 4.420 nan 0.000 0.220 1117 P C 1.311 178.487 177.300 -0.207 0.000 1.148 1117 P CA 1.375 64.220 63.100 -0.425 0.000 0.803 1117 P CB 0.369 31.733 31.700 -0.559 0.000 0.782 1118 Q N 0.287 120.007 119.800 -0.135 0.000 1.969 1118 Q HA -0.116 4.203 4.340 -0.035 0.000 0.198 1118 Q C 2.217 178.178 176.000 -0.065 0.000 0.978 1118 Q CA 1.464 57.231 55.803 -0.061 0.000 0.830 1118 Q CB -1.694 27.035 28.738 -0.015 0.000 0.896 1118 Q HN 0.169 nan 8.270 nan 0.000 0.431 1119 L N -0.155 121.027 121.223 -0.069 0.000 2.030 1119 L HA -0.262 4.057 4.340 -0.035 0.000 0.222 1119 L C 2.644 179.468 176.870 -0.077 0.000 1.082 1119 L CA 1.954 56.754 54.840 -0.066 0.000 0.785 1119 L CB -0.252 41.763 42.059 -0.074 0.000 0.895 1119 L HN 0.493 nan 8.230 nan 0.000 0.439 1120 L N -1.187 119.968 121.223 -0.113 0.000 2.492 1120 L HA 0.090 4.409 4.340 -0.035 0.000 0.223 1120 L C 1.303 178.126 176.870 -0.079 0.000 1.132 1120 L CA 0.537 55.311 54.840 -0.110 0.000 0.850 1120 L CB -0.503 41.456 42.059 -0.167 0.000 0.966 1120 L HN 0.548 nan 8.230 nan 0.000 0.454 1121 G N 2.241 110.999 108.800 -0.070 0.000 2.256 1121 G HA2 -0.275 3.664 3.960 -0.035 0.000 0.272 1121 G HA3 -0.275 3.664 3.960 -0.035 0.000 0.272 1121 G C 0.209 175.097 174.900 -0.020 0.000 1.076 1121 G CA 0.390 45.467 45.100 -0.038 0.000 0.882 1121 G HN 0.554 nan 8.290 nan 0.000 0.497 1122 I N -2.714 117.834 120.570 -0.037 0.000 2.778 1122 I HA 0.391 4.540 4.170 -0.035 0.000 0.285 1122 I C -1.203 174.928 176.117 0.022 0.000 1.236 1122 I CA -2.657 58.661 61.300 0.031 0.000 1.089 1122 I CB 1.298 39.329 38.000 0.053 0.000 1.601 1122 I HN -0.096 nan 8.210 nan 0.000 0.573 1123 P HA -0.112 nan 4.420 nan 0.000 0.234 1123 P C 0.410 177.753 177.300 0.071 0.000 1.167 1123 P CA 0.979 64.097 63.100 0.031 0.000 0.763 1123 P CB 0.082 31.803 31.700 0.034 0.000 0.835 1124 D N -2.214 118.262 120.400 0.128 0.000 2.339 1124 D HA -0.139 4.480 4.640 -0.035 0.000 0.217 1124 D C 1.811 178.231 176.300 0.200 0.000 1.050 1124 D CA -0.207 53.893 54.000 0.166 0.000 0.856 1124 D CB -1.196 39.710 40.800 0.177 0.000 0.922 1124 D HN 0.125 nan 8.370 nan 0.000 0.518 1125 Y N 0.958 121.232 120.300 -0.044 0.000 2.097 1125 Y HA -0.203 4.322 4.550 -0.041 0.000 0.282 1125 Y C 1.524 177.353 175.900 -0.119 0.000 1.152 1125 Y CA 1.722 59.628 58.100 -0.324 0.000 1.136 1125 Y CB -0.322 37.675 38.460 -0.772 0.000 0.975 1125 Y HN -0.158 nan 8.280 nan 0.000 0.498 1126 F N 0.598 120.574 119.950 0.043 0.000 2.451 1126 F HA -0.130 4.383 4.527 -0.023 0.000 0.299 1126 F C 2.045 177.824 175.800 -0.036 0.000 1.101 1126 F CA 0.967 58.961 58.000 -0.009 0.000 1.436 1126 F CB -0.720 38.317 39.000 0.062 0.000 1.074 1126 F HN 0.169 nan 8.300 nan 0.000 0.553 1127 D N -0.092 120.407 120.400 0.165 0.000 2.183 1127 D HA -0.075 4.544 4.640 -0.035 0.000 0.203 1127 D C 2.411 178.746 176.300 0.059 0.000 0.969 1127 D CA 1.145 55.206 54.000 0.100 0.000 0.842 1127 D CB 0.040 40.896 40.800 0.093 0.000 0.957 1127 D HN 0.285 nan 8.370 nan 0.000 0.484 1128 I N 0.089 120.678 120.570 0.032 0.000 2.731 1128 I HA -0.049 4.100 4.170 -0.035 0.000 0.260 1128 I C 0.524 176.616 176.117 -0.041 0.000 1.138 1128 I CA 0.308 61.622 61.300 0.023 0.000 1.461 1128 I CB 0.705 38.769 38.000 0.106 0.000 1.128 1128 I HN -0.281 nan 8.210 nan 0.000 0.438 1129 V N 3.394 123.197 119.914 -0.184 0.000 2.288 1129 V HA 0.158 4.257 4.120 -0.035 0.000 0.266 1129 V C 0.910 176.991 176.094 -0.022 0.000 1.048 1129 V CA -0.376 61.806 62.300 -0.195 0.000 0.842 1129 V CB 0.811 32.275 31.823 -0.599 0.000 1.064 1129 V HN 0.186 nan 8.190 nan 0.000 0.472 1130 K N 2.692 123.097 120.400 0.009 0.000 2.167 1130 K HA 0.063 4.362 4.320 -0.035 0.000 0.203 1130 K C 0.344 176.953 176.600 0.014 0.000 1.052 1130 K CA 0.782 57.081 56.287 0.019 0.000 0.956 1130 K CB 0.079 32.589 32.500 0.016 0.000 0.735 1130 K HN 0.571 nan 8.250 nan 0.000 0.451 1131 N N 1.559 120.277 118.700 0.030 0.000 2.776 1131 N HA 0.199 4.918 4.740 -0.035 0.000 0.245 1131 N C -2.831 172.716 175.510 0.061 0.000 1.121 1131 N CA -1.301 51.768 53.050 0.032 0.000 0.852 1131 N CB 1.555 40.059 38.487 0.029 0.000 1.142 1131 N HN -0.094 nan 8.380 nan 0.000 0.514 1132 P HA 0.236 nan 4.420 nan 0.000 0.272 1132 P C -0.759 176.592 177.300 0.086 0.000 1.223 1132 P CA -0.365 62.831 63.100 0.159 0.000 0.784 1132 P CB 0.737 32.612 31.700 0.291 0.000 0.923 1133 M N 2.305 121.949 119.600 0.072 0.000 2.414 1133 M HA 0.409 4.868 4.480 -0.035 0.000 0.287 1133 M C -2.202 174.101 176.300 0.005 0.000 1.181 1133 M CA -0.409 54.899 55.300 0.014 0.000 0.933 1133 M CB 1.868 34.448 32.600 -0.032 0.000 1.732 1133 M HN 0.503 nan 8.290 nan 0.000 0.486 1134 D N 2.950 123.341 120.400 -0.015 0.000 2.677 1134 D HA 0.301 4.920 4.640 -0.035 0.000 0.298 1134 D C -0.291 175.983 176.300 -0.043 0.000 1.250 1134 D CA -0.544 53.450 54.000 -0.011 0.000 0.888 1134 D CB 0.638 41.438 40.800 -0.000 0.000 1.397 1134 D HN 0.675 nan 8.370 nan 0.000 0.461 1135 L N 0.505 121.687 121.223 -0.068 0.000 2.093 1135 L HA -0.146 4.173 4.340 -0.035 0.000 0.208 1135 L C 2.690 179.617 176.870 0.095 0.000 1.085 1135 L CA 1.829 56.604 54.840 -0.109 0.000 0.755 1135 L CB -0.588 41.189 42.059 -0.470 0.000 0.904 1135 L HN 0.564 nan 8.230 nan 0.000 0.435 1136 S N -1.363 114.409 115.700 0.119 0.000 2.382 1136 S HA -0.187 4.262 4.470 -0.035 0.000 0.228 1136 S C 1.926 176.584 174.600 0.097 0.000 1.027 1136 S CA 1.742 60.035 58.200 0.154 0.000 0.991 1136 S CB -0.756 62.507 63.200 0.106 0.000 0.823 1136 S HN 0.357 nan 8.310 nan 0.000 0.469 1137 T N 2.463 117.053 114.554 0.060 0.000 2.812 1137 T HA 0.205 4.534 4.350 -0.035 0.000 0.264 1137 T C 1.746 176.482 174.700 0.061 0.000 1.042 1137 T CA 1.258 63.382 62.100 0.039 0.000 1.140 1137 T CB -0.432 68.448 68.868 0.021 0.000 0.870 1137 T HN 0.382 nan 8.240 nan 0.000 0.445 1138 I N 0.993 121.615 120.570 0.086 0.000 2.179 1138 I HA -0.190 3.959 4.170 -0.035 0.000 0.242 1138 I C 2.663 178.922 176.117 0.236 0.000 1.088 1138 I CA 1.342 62.747 61.300 0.176 0.000 1.357 1138 I CB -0.295 37.749 38.000 0.074 0.000 1.051 1138 I HN 0.156 nan 8.210 nan 0.000 0.409 1139 K N 0.917 121.438 120.400 0.202 0.000 2.032 1139 K HA -0.242 4.057 4.320 -0.035 0.000 0.209 1139 K C 2.458 179.114 176.600 0.094 0.000 1.048 1139 K CA 1.409 57.804 56.287 0.180 0.000 0.927 1139 K CB -0.138 32.474 32.500 0.187 0.000 0.712 1139 K HN 0.134 nan 8.250 nan 0.000 0.441 1140 R N 1.334 121.869 120.500 0.060 0.000 2.092 1140 R HA -0.116 4.203 4.340 -0.035 0.000 0.231 1140 R C 1.853 178.128 176.300 -0.042 0.000 1.119 1140 R CA 1.576 57.680 56.100 0.007 0.000 0.970 1140 R CB -0.047 30.254 30.300 0.003 0.000 0.864 1140 R HN 0.186 nan 8.270 nan 0.000 0.440 1141 K N 0.299 120.655 120.400 -0.074 0.000 2.057 1141 K HA -0.149 4.150 4.320 -0.035 0.000 0.207 1141 K C 2.076 178.496 176.600 -0.300 0.000 1.049 1141 K CA 1.082 57.214 56.287 -0.259 0.000 0.931 1141 K CB -0.200 32.038 32.500 -0.437 0.000 0.714 1141 K HN 0.060 nan 8.250 nan 0.000 0.440 1142 L N 1.674 122.859 121.223 -0.063 0.000 2.093 1142 L HA -0.156 4.163 4.340 -0.035 0.000 0.208 1142 L C 1.410 178.278 176.870 -0.003 0.000 1.085 1142 L CA 1.881 56.761 54.840 0.065 0.000 0.755 1142 L CB -0.321 41.870 42.059 0.219 0.000 0.904 1142 L HN 0.102 nan 8.230 nan 0.000 0.435 1143 D N -1.143 119.252 120.400 -0.010 0.000 2.123 1143 D HA -0.112 4.507 4.640 -0.035 0.000 0.200 1143 D C 1.850 178.127 176.300 -0.038 0.000 0.976 1143 D CA 1.771 55.759 54.000 -0.019 0.000 0.831 1143 D CB -0.263 40.528 40.800 -0.014 0.000 0.974 1143 D HN 0.469 nan 8.370 nan 0.000 0.469 1144 T N -2.629 111.889 114.554 -0.061 0.000 3.252 1144 T HA 0.341 4.670 4.350 -0.035 0.000 0.250 1144 T C 1.450 176.100 174.700 -0.082 0.000 1.123 1144 T CA 0.503 62.564 62.100 -0.066 0.000 1.006 1144 T CB 0.040 68.866 68.868 -0.069 0.000 0.992 1144 T HN 0.214 nan 8.240 nan 0.000 0.547 1145 G N 1.489 110.237 108.800 -0.087 0.000 2.136 1145 G HA2 -0.271 3.668 3.960 -0.035 0.000 0.242 1145 G HA3 -0.271 3.668 3.960 -0.035 0.000 0.242 1145 G C 0.619 175.450 174.900 -0.114 0.000 0.989 1145 G CA 0.244 45.300 45.100 -0.073 0.000 0.682 1145 G HN 0.574 nan 8.290 nan 0.000 0.522 1146 Q N -1.097 118.564 119.800 -0.232 0.000 2.444 1146 Q HA 0.130 4.449 4.340 -0.035 0.000 0.206 1146 Q C -0.221 175.559 176.000 -0.367 0.000 0.948 1146 Q CA 0.438 56.054 55.803 -0.311 0.000 0.946 1146 Q CB 0.386 28.887 28.738 -0.396 0.000 1.027 1146 Q HN 0.639 nan 8.270 nan 0.000 0.513 1147 Y N 0.635 120.887 120.300 -0.080 0.000 2.504 1147 Y HA 0.062 4.601 4.550 -0.018 0.000 0.339 1147 Y C 1.299 177.113 175.900 -0.142 0.000 0.974 1147 Y CA -0.572 57.445 58.100 -0.137 0.000 1.232 1147 Y CB 0.871 39.260 38.460 -0.118 0.000 1.108 1147 Y HN -0.105 nan 8.280 nan 0.000 0.509 1148 Q N 1.261 121.059 119.800 -0.003 0.000 2.079 1148 Q HA 0.045 4.364 4.340 -0.035 0.000 0.200 1148 Q C 1.018 177.029 176.000 0.018 0.000 0.974 1148 Q CA 1.561 57.379 55.803 0.025 0.000 0.840 1148 Q CB -0.325 28.442 28.738 0.048 0.000 0.898 1148 Q HN 0.796 nan 8.270 nan 0.000 0.430 1149 E N 0.014 120.118 120.200 -0.160 0.000 2.343 1149 E HA 0.416 4.745 4.350 -0.035 0.000 0.270 1149 E C -2.525 173.793 176.600 -0.470 0.000 0.895 1149 E CA -1.772 54.464 56.400 -0.274 0.000 0.767 1149 E CB 0.993 30.850 29.700 0.262 0.000 1.248 1149 E HN 0.100 nan 8.360 nan 0.000 0.440 1150 P HA -0.164 nan 4.420 nan 0.000 0.218 1150 P C 1.668 178.914 177.300 -0.089 0.000 1.149 1150 P CA 1.572 64.502 63.100 -0.284 0.000 0.817 1150 P CB -0.192 31.358 31.700 -0.249 0.000 0.785 1151 W N 1.088 122.352 121.300 -0.061 0.000 2.364 1151 W HA -0.118 4.528 4.660 -0.023 0.000 0.281 1151 W C 1.257 177.768 176.519 -0.012 0.000 1.219 1151 W CA 0.705 58.047 57.345 -0.005 0.000 1.220 1151 W CB -1.764 27.700 29.460 0.007 0.000 1.127 1151 W HN 0.112 nan 8.180 nan 0.000 0.556 1152 Q N -0.100 119.179 119.800 -0.869 0.000 2.172 1152 Q HA -0.204 4.115 4.340 -0.035 0.000 0.200 1152 Q C 2.160 177.853 176.000 -0.512 0.000 0.964 1152 Q CA 1.850 57.221 55.803 -0.720 0.000 0.855 1152 Q CB -0.656 27.649 28.738 -0.722 0.000 0.918 1152 Q HN 0.402 nan 8.270 nan 0.000 0.444 1153 Y N 0.627 120.412 120.300 -0.859 0.000 2.163 1153 Y HA -0.198 4.328 4.550 -0.040 0.000 0.288 1153 Y C 1.980 177.617 175.900 -0.438 0.000 1.136 1153 Y CA 1.121 58.563 58.100 -1.097 0.000 1.147 1153 Y CB -0.253 37.691 38.460 -0.861 0.000 0.987 1153 Y HN -0.176 nan 8.280 nan 0.000 0.509 1154 V N 0.971 120.768 119.914 -0.195 0.000 2.332 1154 V HA -0.311 3.788 4.120 -0.035 0.000 0.248 1154 V C 2.068 178.153 176.094 -0.015 0.000 1.055 1154 V CA 2.178 64.481 62.300 0.005 0.000 1.038 1154 V CB -0.761 31.236 31.823 0.289 0.000 0.651 1154 V HN 0.403 nan 8.190 nan 0.000 0.450 1155 D N 0.131 120.521 120.400 -0.016 0.000 2.116 1155 D HA -0.188 4.431 4.640 -0.035 0.000 0.193 1155 D C 1.943 178.199 176.300 -0.073 0.000 0.998 1155 D CA 1.662 55.677 54.000 0.025 0.000 0.836 1155 D CB -0.343 40.491 40.800 0.055 0.000 0.951 1155 D HN 0.414 nan 8.370 nan 0.000 0.449 1156 D N -0.275 120.005 120.400 -0.201 0.000 2.123 1156 D HA -0.071 4.548 4.640 -0.035 0.000 0.200 1156 D C 2.322 178.362 176.300 -0.434 0.000 0.976 1156 D CA 0.262 54.130 54.000 -0.219 0.000 0.831 1156 D CB -0.170 40.563 40.800 -0.112 0.000 0.974 1156 D HN 0.036 nan 8.370 nan 0.000 0.469 1157 V N -0.120 119.360 119.914 -0.722 0.000 2.287 1157 V HA -0.234 3.865 4.120 -0.035 0.000 0.248 1157 V C 2.055 177.330 176.094 -1.364 0.000 1.053 1157 V CA 1.475 63.048 62.300 -1.212 0.000 1.027 1157 V CB -0.624 30.152 31.823 -1.745 0.000 0.646 1157 V HN 0.283 nan 8.190 nan 0.000 0.447 1158 W N -0.739 120.089 121.300 -0.785 0.000 2.467 1158 W HA -0.007 4.629 4.660 -0.040 0.000 0.275 1158 W C 2.154 178.534 176.519 -0.232 0.000 1.239 1158 W CA 0.764 57.854 57.345 -0.425 0.000 1.266 1158 W CB -0.535 28.873 29.460 -0.087 0.000 1.112 1158 W HN 0.167 nan 8.180 nan 0.000 0.576 1159 L N 0.683 121.874 121.223 -0.052 0.000 2.012 1159 L HA -0.217 4.102 4.340 -0.035 0.000 0.210 1159 L C 2.387 179.215 176.870 -0.070 0.000 1.073 1159 L CA 2.119 56.950 54.840 -0.015 0.000 0.748 1159 L CB -1.113 40.931 42.059 -0.025 0.000 0.891 1159 L HN 0.129 nan 8.230 nan 0.000 0.431 1160 M N -1.749 117.711 119.600 -0.234 0.000 2.080 1160 M HA -0.274 4.185 4.480 -0.035 0.000 0.260 1160 M C 2.132 178.347 176.300 -0.142 0.000 1.068 1160 M CA 2.051 57.229 55.300 -0.203 0.000 1.109 1160 M CB -0.232 32.152 32.600 -0.361 0.000 1.342 1160 M HN 0.241 nan 8.290 nan 0.000 0.405 1161 F N 1.177 120.862 119.950 -0.442 0.000 2.075 1161 F HA -0.193 4.318 4.527 -0.027 0.000 0.297 1161 F C 2.361 177.876 175.800 -0.476 0.000 1.113 1161 F CA 1.235 58.763 58.000 -0.787 0.000 1.218 1161 F CB -1.877 36.418 39.000 -1.174 0.000 0.984 1161 F HN 0.299 nan 8.300 nan 0.000 0.472 1162 N N 0.617 119.444 118.700 0.212 0.000 2.166 1162 N HA -0.159 4.560 4.740 -0.035 0.000 0.186 1162 N C 1.506 177.173 175.510 0.262 0.000 1.019 1162 N CA 1.049 54.346 53.050 0.411 0.000 0.856 1162 N CB -0.696 38.023 38.487 0.388 0.000 0.993 1162 N HN 0.270 nan 8.380 nan 0.000 0.426 1163 N N 1.393 120.188 118.700 0.157 0.000 2.069 1163 N HA -0.113 4.606 4.740 -0.035 0.000 0.191 1163 N C 1.687 177.313 175.510 0.194 0.000 1.031 1163 N CA 1.443 54.580 53.050 0.144 0.000 0.852 1163 N CB -0.528 38.029 38.487 0.117 0.000 1.018 1163 N HN 0.259 nan 8.380 nan 0.000 0.423 1164 A N 0.535 123.452 122.820 0.162 0.000 1.898 1164 A HA -0.096 4.203 4.320 -0.035 0.000 0.216 1164 A C 1.963 179.662 177.584 0.191 0.000 1.181 1164 A CA 0.831 52.977 52.037 0.183 0.000 0.620 1164 A CB -0.801 18.324 19.000 0.207 0.000 0.819 1164 A HN 0.338 nan 8.150 nan 0.000 0.442 1165 W N -0.482 120.851 121.300 0.055 0.000 2.374 1165 W HA -0.080 4.561 4.660 -0.033 0.000 0.288 1165 W C 1.976 178.599 176.519 0.173 0.000 1.218 1165 W CA 1.140 58.445 57.345 -0.066 0.000 1.245 1165 W CB -0.989 28.380 29.460 -0.152 0.000 1.126 1165 W HN 0.425 nan 8.180 nan 0.000 0.545 1166 L N -0.380 121.068 121.223 0.375 0.000 2.005 1166 L HA -0.191 4.128 4.340 -0.035 0.000 0.207 1166 L C 2.417 179.425 176.870 0.231 0.000 1.072 1166 L CA 1.957 56.958 54.840 0.269 0.000 0.744 1166 L CB -1.652 40.530 42.059 0.204 0.000 0.895 1166 L HN -0.027 nan 8.230 nan 0.000 0.433 1167 Y N 0.616 120.994 120.300 0.130 0.000 2.242 1167 Y HA -0.023 4.508 4.550 -0.032 0.000 0.291 1167 Y C 1.028 177.015 175.900 0.145 0.000 1.137 1167 Y CA 0.874 59.032 58.100 0.095 0.000 1.181 1167 Y CB -0.020 38.489 38.460 0.082 0.000 0.989 1167 Y HN 0.309 nan 8.280 nan 0.000 0.527 1168 N N 1.174 120.004 118.700 0.217 0.000 2.492 1168 N HA 0.217 4.936 4.740 -0.035 0.000 0.289 1168 N C -0.718 174.898 175.510 0.178 0.000 1.133 1168 N CA -0.572 52.580 53.050 0.169 0.000 0.961 1168 N CB 1.029 39.697 38.487 0.303 0.000 1.186 1168 N HN 0.162 nan 8.380 nan 0.000 0.493 1169 R N 0.805 121.321 120.500 0.028 0.000 2.679 1169 R HA 0.044 4.363 4.340 -0.035 0.000 0.269 1169 R C 1.263 177.418 176.300 -0.241 0.000 1.076 1169 R CA -0.258 55.796 56.100 -0.076 0.000 1.160 1169 R CB 1.060 31.301 30.300 -0.098 0.000 1.054 1169 R HN 0.593 nan 8.270 nan 0.000 0.507 1170 K N 0.650 120.746 120.400 -0.505 0.000 2.280 1170 K HA -0.109 4.190 4.320 -0.035 0.000 0.202 1170 K C 1.257 177.528 176.600 -0.549 0.000 1.047 1170 K CA 1.718 57.379 56.287 -1.043 0.000 0.942 1170 K CB 0.141 32.256 32.500 -0.642 0.000 0.739 1170 K HN 0.714 nan 8.250 nan 0.000 0.457 1171 T N -1.729 112.663 114.554 -0.270 0.000 3.107 1171 T HA 0.055 4.384 4.350 -0.035 0.000 0.249 1171 T C 0.751 175.402 174.700 -0.081 0.000 1.096 1171 T CA -0.115 61.903 62.100 -0.138 0.000 1.012 1171 T CB 0.041 68.847 68.868 -0.104 0.000 0.977 1171 T HN 0.125 nan 8.240 nan 0.000 0.527 1172 S N 0.867 116.531 115.700 -0.060 0.000 2.652 1172 S HA 0.388 4.837 4.470 -0.035 0.000 0.270 1172 S C 1.317 175.894 174.600 -0.039 0.000 1.243 1172 S CA -0.917 57.266 58.200 -0.029 0.000 0.999 1172 S CB 1.993 65.197 63.200 0.006 0.000 0.973 1172 S HN 0.453 nan 8.310 nan 0.000 0.544 1173 R N 0.485 120.891 120.500 -0.156 0.000 2.097 1173 R HA -0.112 4.207 4.340 -0.035 0.000 0.236 1173 R C 1.623 177.608 176.300 -0.525 0.000 1.135 1173 R CA 2.156 58.002 56.100 -0.423 0.000 0.934 1173 R CB -1.103 28.898 30.300 -0.500 0.000 0.846 1173 R HN 0.579 nan 8.270 nan 0.000 0.431 1174 V N 0.357 120.111 119.914 -0.267 0.000 2.427 1174 V HA -0.218 3.881 4.120 -0.035 0.000 0.248 1174 V C 2.094 178.292 176.094 0.174 0.000 1.051 1174 V CA 1.811 64.068 62.300 -0.071 0.000 1.048 1174 V CB -0.802 31.005 31.823 -0.026 0.000 0.666 1174 V HN 0.410 nan 8.190 nan 0.000 0.456 1175 Y N 1.299 121.645 120.300 0.076 0.000 2.128 1175 Y HA -0.320 4.210 4.550 -0.033 0.000 0.284 1175 Y C 2.552 178.580 175.900 0.212 0.000 1.154 1175 Y CA 2.134 60.349 58.100 0.192 0.000 1.149 1175 Y CB 0.025 38.596 38.460 0.186 0.000 0.976 1175 Y HN 0.117 nan 8.280 nan 0.000 0.505 1176 K N -0.614 120.012 120.400 0.376 0.000 2.097 1176 K HA -0.098 4.201 4.320 -0.035 0.000 0.205 1176 K C 1.709 178.500 176.600 0.318 0.000 1.050 1176 K CA 1.151 57.630 56.287 0.320 0.000 0.938 1176 K CB -0.429 32.198 32.500 0.212 0.000 0.718 1176 K HN 0.217 nan 8.250 nan 0.000 0.442 1177 F N 0.650 120.671 119.950 0.119 0.000 2.126 1177 F HA -0.273 4.232 4.527 -0.037 0.000 0.299 1177 F C 2.571 178.299 175.800 -0.120 0.000 1.096 1177 F CA 0.239 58.278 58.000 0.066 0.000 1.255 1177 F CB -1.353 37.773 39.000 0.210 0.000 0.997 1177 F HN 0.126 nan 8.300 nan 0.000 0.479 1178 C N -0.223 119.102 119.300 0.042 0.000 2.393 1178 C HA -0.207 4.232 4.460 -0.035 0.000 0.276 1178 C C 3.100 177.730 174.990 -0.599 0.000 1.215 1178 C CA 1.866 60.555 59.018 -0.549 0.000 1.743 1178 C CB -1.229 26.041 27.740 -0.785 0.000 2.044 1178 C HN 0.441 nan 8.230 nan 0.000 0.464 1179 S N 0.332 115.982 115.700 -0.083 0.000 2.370 1179 S HA -0.195 4.254 4.470 -0.035 0.000 0.226 1179 S C 1.817 176.381 174.600 -0.060 0.000 1.033 1179 S CA 1.906 60.179 58.200 0.123 0.000 1.011 1179 S CB -0.427 62.933 63.200 0.266 0.000 0.852 1179 S HN 0.680 nan 8.310 nan 0.000 0.457 1180 K N 1.871 122.236 120.400 -0.058 0.000 2.026 1180 K HA 0.027 4.326 4.320 -0.035 0.000 0.208 1180 K C 1.811 178.290 176.600 -0.203 0.000 1.048 1180 K CA 1.330 57.569 56.287 -0.081 0.000 0.929 1180 K CB -0.728 31.756 32.500 -0.027 0.000 0.713 1180 K HN 0.338 nan 8.250 nan 0.000 0.439 1181 L N -0.046 120.951 121.223 -0.376 0.000 2.046 1181 L HA -0.125 4.194 4.340 -0.035 0.000 0.208 1181 L C 2.497 179.025 176.870 -0.571 0.000 1.077 1181 L CA 1.291 55.858 54.840 -0.455 0.000 0.747 1181 L CB -0.757 40.932 42.059 -0.616 0.000 0.896 1181 L HN 0.277 nan 8.230 nan 0.000 0.432 1182 A N 0.051 122.252 122.820 -1.031 0.000 1.940 1182 A HA -0.226 4.073 4.320 -0.035 0.000 0.219 1182 A C 2.170 179.674 177.584 -0.134 0.000 1.176 1182 A CA 1.724 53.238 52.037 -0.870 0.000 0.631 1182 A CB -0.416 18.142 19.000 -0.738 0.000 0.814 1182 A HN 0.473 nan 8.150 nan 0.000 0.446 1183 E N -0.386 119.764 120.200 -0.083 0.000 2.051 1183 E HA -0.128 4.201 4.350 -0.035 0.000 0.192 1183 E C 2.016 178.642 176.600 0.043 0.000 0.991 1183 E CA 1.341 57.757 56.400 0.026 0.000 0.799 1183 E CB -0.331 29.377 29.700 0.014 0.000 0.748 1183 E HN 0.399 nan 8.360 nan 0.000 0.449 1184 V N 1.134 121.055 119.914 0.011 0.000 2.332 1184 V HA -0.269 3.830 4.120 -0.035 0.000 0.248 1184 V C 2.021 178.180 176.094 0.107 0.000 1.055 1184 V CA 1.878 64.202 62.300 0.041 0.000 1.038 1184 V CB -0.542 31.292 31.823 0.019 0.000 0.651 1184 V HN 0.241 nan 8.190 nan 0.000 0.450 1185 F N 0.775 120.727 119.950 0.004 0.000 2.102 1185 F HA -0.198 4.310 4.527 -0.032 0.000 0.298 1185 F C 2.513 178.404 175.800 0.151 0.000 1.105 1185 F CA 2.172 60.223 58.000 0.085 0.000 1.239 1185 F CB -0.079 38.994 39.000 0.121 0.000 0.991 1185 F HN 0.137 nan 8.300 nan 0.000 0.474 1186 E N -0.482 119.853 120.200 0.224 0.000 2.097 1186 E HA -0.284 4.045 4.350 -0.035 0.000 0.196 1186 E C 2.261 178.873 176.600 0.020 0.000 1.000 1186 E CA 1.829 58.328 56.400 0.166 0.000 0.804 1186 E CB -0.184 29.678 29.700 0.270 0.000 0.740 1186 E HN 0.368 nan 8.360 nan 0.000 0.454 1187 Q N 0.025 119.837 119.800 0.021 0.000 2.084 1187 Q HA -0.165 4.154 4.340 -0.035 0.000 0.202 1187 Q C 2.097 178.072 176.000 -0.042 0.000 0.978 1187 Q CA 1.358 57.160 55.803 -0.001 0.000 0.844 1187 Q CB -0.234 28.512 28.738 0.013 0.000 0.898 1187 Q HN 0.386 nan 8.270 nan 0.000 0.426 1188 E N -0.277 119.875 120.200 -0.081 0.000 2.112 1188 E HA -0.040 4.289 4.350 -0.035 0.000 0.190 1188 E C 1.984 178.486 176.600 -0.163 0.000 0.979 1188 E CA 0.732 57.073 56.400 -0.098 0.000 0.814 1188 E CB -0.231 29.426 29.700 -0.071 0.000 0.762 1188 E HN 0.352 nan 8.360 nan 0.000 0.460 1189 I N 1.992 122.366 120.570 -0.326 0.000 2.500 1189 I HA -0.170 3.979 4.170 -0.035 0.000 0.252 1189 I C 1.376 177.412 176.117 -0.135 0.000 1.142 1189 I CA 1.122 62.218 61.300 -0.339 0.000 1.451 1189 I CB -0.141 37.423 38.000 -0.727 0.000 1.093 1189 I HN -0.140 nan 8.210 nan 0.000 0.430 1190 D N 1.352 121.699 120.400 -0.089 0.000 2.092 1190 D HA -0.132 4.487 4.640 -0.035 0.000 0.193 1190 D C -0.511 175.781 176.300 -0.013 0.000 0.994 1190 D CA 2.000 55.985 54.000 -0.026 0.000 0.828 1190 D CB -1.841 38.955 40.800 -0.007 0.000 0.963 1190 D HN 0.320 nan 8.370 nan 0.000 0.450 1191 P HA -0.029 nan 4.420 nan 0.000 0.221 1191 P C 1.760 179.059 177.300 -0.001 0.000 1.150 1191 P CA 0.619 63.716 63.100 -0.005 0.000 0.800 1191 P CB 0.174 31.870 31.700 -0.007 0.000 0.787 1192 V N 0.011 119.916 119.914 -0.015 0.000 2.427 1192 V HA -0.206 3.893 4.120 -0.035 0.000 0.248 1192 V C 2.729 178.832 176.094 0.014 0.000 1.051 1192 V CA 1.597 63.892 62.300 -0.009 0.000 1.048 1192 V CB -1.049 30.755 31.823 -0.032 0.000 0.666 1192 V HN 0.031 nan 8.190 nan 0.000 0.456 1193 M N -0.137 119.473 119.600 0.017 0.000 2.156 1193 M HA -0.135 4.324 4.480 -0.035 0.000 0.264 1193 M C 2.646 178.981 176.300 0.058 0.000 1.067 1193 M CA 2.205 57.533 55.300 0.047 0.000 1.131 1193 M CB -1.485 31.145 32.600 0.050 0.000 1.368 1193 M HN 0.572 nan 8.290 nan 0.000 0.416 1194 Q N 0.408 120.231 119.800 0.040 0.000 2.096 1194 Q HA -0.151 4.168 4.340 -0.035 0.000 0.204 1194 Q C 2.312 178.339 176.000 0.046 0.000 0.982 1194 Q CA 2.788 58.614 55.803 0.039 0.000 0.850 1194 Q CB -1.638 27.115 28.738 0.025 0.000 0.901 1194 Q HN 0.747 nan 8.270 nan 0.000 0.422 1195 S N 0.056 115.782 115.700 0.043 0.000 2.355 1195 S HA 0.238 4.687 4.470 -0.035 0.000 0.222 1195 S C 1.416 176.061 174.600 0.076 0.000 1.031 1195 S CA 1.045 59.274 58.200 0.047 0.000 0.993 1195 S CB -0.277 62.945 63.200 0.036 0.000 0.859 1195 S HN 0.569 nan 8.310 nan 0.000 0.453 1196 L N 0.000 121.289 121.223 0.110 0.000 2.949 1196 L HA 0.000 4.319 4.340 -0.035 0.000 0.249 1196 L CA 0.000 54.961 54.840 0.202 0.000 0.813 1196 L CB 0.000 42.204 42.059 0.241 0.000 0.961 1196 L HN 0.000 nan 8.230 nan 0.000 0.502