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 3p1f_1_B DATA FIRST_RESID 1083 DATA SEQUENCE KIFKPEELRQ ALMPTLEALY RQDPESLPFR QPVDPQLLGI PDYFDIVKNP DATA SEQUENCE MDLSTIKRKL DTGQYQEPWQ YVDDVWLMFN NAWLYNRKTS RVYKFCSKLA DATA SEQUENCE EVFEQEIDPV MQSLG 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 0.000 176.404 176.600 -0.326 0.000 0.988 1083 K CA 0.000 56.096 56.287 -0.317 0.000 0.838 1083 K CB 0.000 32.140 32.500 -0.600 0.000 1.064 1084 I N 3.332 123.754 120.570 -0.247 0.000 2.371 1084 I HA 0.521 4.695 4.170 0.007 0.000 0.290 1084 I C -0.229 175.731 176.117 -0.262 0.000 1.028 1084 I CA -0.051 61.165 61.300 -0.141 0.000 1.345 1084 I CB -0.355 37.616 38.000 -0.048 0.000 1.407 1084 I HN 0.431 nan 8.210 nan 0.000 0.501 1085 F N 4.746 124.712 119.950 0.028 0.000 2.410 1085 F HA 0.545 5.078 4.527 0.010 0.000 0.348 1085 F C 1.159 176.964 175.800 0.008 0.000 1.106 1085 F CA -0.257 57.753 58.000 0.017 0.000 1.163 1085 F CB 0.938 39.947 39.000 0.016 0.000 1.129 1085 F HN 0.751 nan 8.300 nan 0.000 0.516 1086 K N 4.815 125.302 120.400 0.145 0.000 2.402 1086 K HA 0.181 4.505 4.320 0.007 0.000 0.285 1086 K C -2.219 174.443 176.600 0.104 0.000 1.054 1086 K CA -1.394 54.947 56.287 0.091 0.000 1.001 1086 K CB -0.653 31.880 32.500 0.055 0.000 0.946 1086 K HN 0.411 nan 8.250 nan 0.000 0.473 1087 P HA -0.248 nan 4.420 nan 0.000 0.216 1087 P C 1.153 178.469 177.300 0.027 0.000 1.153 1087 P CA 1.428 64.557 63.100 0.048 0.000 0.858 1087 P CB 0.407 32.123 31.700 0.028 0.000 0.789 1088 E N -0.027 120.187 120.200 0.023 0.000 2.107 1088 E HA -0.158 4.197 4.350 0.007 0.000 0.191 1088 E C 2.227 178.834 176.600 0.012 0.000 0.982 1088 E CA 1.806 58.212 56.400 0.010 0.000 0.809 1088 E CB -0.899 28.805 29.700 0.007 0.000 0.756 1088 E HN 0.223 nan 8.360 nan 0.000 0.459 1089 E N 1.207 121.426 120.200 0.032 0.000 2.072 1089 E HA -0.102 4.253 4.350 0.007 0.000 0.191 1089 E C 2.044 178.666 176.600 0.036 0.000 0.985 1089 E CA 1.260 57.684 56.400 0.040 0.000 0.801 1089 E CB -1.098 28.640 29.700 0.064 0.000 0.750 1089 E HN 0.424 nan 8.360 nan 0.000 0.452 1090 L N -0.306 120.947 121.223 0.050 0.000 2.017 1090 L HA -0.174 4.170 4.340 0.007 0.000 0.208 1090 L C 2.899 179.721 176.870 -0.080 0.000 1.073 1090 L CA 2.401 57.232 54.840 -0.016 0.000 0.745 1090 L CB -0.145 41.897 42.059 -0.029 0.000 0.894 1090 L HN 0.410 nan 8.230 nan 0.000 0.432 1091 R N -0.775 119.692 120.500 -0.054 0.000 2.073 1091 R HA -0.188 4.157 4.340 0.007 0.000 0.234 1091 R C 2.273 178.527 176.300 -0.076 0.000 1.134 1091 R CA 1.668 57.724 56.100 -0.073 0.000 0.952 1091 R CB -0.240 30.039 30.300 -0.035 0.000 0.850 1091 R HN 0.480 nan 8.270 nan 0.000 0.433 1092 Q N 0.045 119.819 119.800 -0.044 0.000 2.170 1092 Q HA -0.117 4.228 4.340 0.007 0.000 0.203 1092 Q C 2.040 178.012 176.000 -0.046 0.000 0.976 1092 Q CA 1.595 57.376 55.803 -0.036 0.000 0.858 1092 Q CB -0.197 28.531 28.738 -0.017 0.000 0.907 1092 Q HN 0.496 nan 8.270 nan 0.000 0.433 1093 A N 0.587 123.374 122.820 -0.055 0.000 1.898 1093 A HA -0.082 4.242 4.320 0.007 0.000 0.216 1093 A C 2.148 179.673 177.584 -0.098 0.000 1.181 1093 A CA 0.940 52.942 52.037 -0.058 0.000 0.620 1093 A CB -0.470 18.502 19.000 -0.047 0.000 0.819 1093 A HN 0.296 nan 8.150 nan 0.000 0.442 1094 L N -1.310 119.806 121.223 -0.179 0.000 2.307 1094 L HA -0.017 4.327 4.340 0.007 0.000 0.211 1094 L C 2.686 179.422 176.870 -0.223 0.000 1.099 1094 L CA 0.218 54.870 54.840 -0.313 0.000 0.816 1094 L CB -0.343 41.309 42.059 -0.678 0.000 0.952 1094 L HN 0.315 nan 8.230 nan 0.000 0.455 1095 M N 0.458 119.973 119.600 -0.142 0.000 2.106 1095 M HA -0.150 4.335 4.480 0.007 0.000 0.259 1095 M C -0.274 176.034 176.300 0.014 0.000 1.068 1095 M CA 2.267 57.535 55.300 -0.055 0.000 1.100 1095 M CB -1.699 30.875 32.600 -0.043 0.000 1.351 1095 M HN 0.006 nan 8.290 nan 0.000 0.404 1096 P HA -0.122 nan 4.420 nan 0.000 0.217 1096 P C 1.421 178.774 177.300 0.089 0.000 1.148 1096 P CA 2.067 65.189 63.100 0.037 0.000 0.828 1096 P CB -0.497 31.212 31.700 0.015 0.000 0.783 1097 T N -3.427 111.198 114.554 0.118 0.000 2.951 1097 T HA -0.075 4.280 4.350 0.007 0.000 0.268 1097 T C 1.691 176.605 174.700 0.358 0.000 1.073 1097 T CA 0.613 62.845 62.100 0.219 0.000 1.134 1097 T CB -0.994 68.025 68.868 0.252 0.000 0.884 1097 T HN -0.059 nan 8.240 nan 0.000 0.479 1098 L N 1.052 122.482 121.223 0.344 0.000 2.095 1098 L HA 0.243 4.587 4.340 0.007 0.000 0.204 1098 L C 2.558 179.647 176.870 0.366 0.000 1.080 1098 L CA 1.573 56.638 54.840 0.375 0.000 0.759 1098 L CB -0.661 41.623 42.059 0.376 0.000 0.914 1098 L HN 0.222 nan 8.230 nan 0.000 0.439 1099 E N -0.313 120.034 120.200 0.246 0.000 2.097 1099 E HA -0.279 4.076 4.350 0.007 0.000 0.196 1099 E C 2.112 178.834 176.600 0.203 0.000 1.000 1099 E CA 1.266 57.778 56.400 0.188 0.000 0.804 1099 E CB -0.265 29.482 29.700 0.079 0.000 0.740 1099 E HN 0.646 nan 8.360 nan 0.000 0.454 1100 A N 0.858 123.784 122.820 0.176 0.000 1.972 1100 A HA -0.156 4.168 4.320 0.007 0.000 0.219 1100 A C 2.131 179.805 177.584 0.150 0.000 1.169 1100 A CA 1.001 53.124 52.037 0.144 0.000 0.635 1100 A CB -0.458 18.622 19.000 0.133 0.000 0.810 1100 A HN 0.132 nan 8.150 nan 0.000 0.446 1101 L N -2.611 118.724 121.223 0.186 0.000 2.044 1101 L HA -0.144 4.200 4.340 0.007 0.000 0.205 1101 L C 2.517 179.423 176.870 0.060 0.000 1.075 1101 L CA 1.309 56.208 54.840 0.098 0.000 0.747 1101 L CB -0.778 41.315 42.059 0.055 0.000 0.903 1101 L HN 0.407 nan 8.230 nan 0.000 0.435 1102 Y N 0.194 120.524 120.300 0.050 0.000 2.256 1102 Y HA -0.255 4.295 4.550 -0.001 0.000 0.288 1102 Y C 2.850 178.762 175.900 0.021 0.000 1.155 1102 Y CA 1.411 59.533 58.100 0.036 0.000 1.203 1102 Y CB -0.295 38.189 38.460 0.039 0.000 0.980 1102 Y HN 0.094 nan 8.280 nan 0.000 0.530 1103 R N 0.556 121.165 120.500 0.181 0.000 2.193 1103 R HA -0.123 4.221 4.340 0.007 0.000 0.229 1103 R C 0.098 176.426 176.300 0.047 0.000 1.110 1103 R CA 0.601 56.760 56.100 0.098 0.000 0.988 1103 R CB -0.028 30.318 30.300 0.077 0.000 0.871 1103 R HN 0.158 nan 8.270 nan 0.000 0.458 1104 Q N 1.611 121.425 119.800 0.023 0.000 2.281 1104 Q HA 0.042 4.386 4.340 0.007 0.000 0.267 1104 Q C -1.084 174.874 176.000 -0.070 0.000 1.053 1104 Q CA 0.557 56.340 55.803 -0.034 0.000 0.905 1104 Q CB 1.135 29.835 28.738 -0.063 0.000 1.195 1104 Q HN 0.166 nan 8.270 nan 0.000 0.398 1105 D N 3.681 124.036 120.400 -0.075 0.000 2.788 1105 D HA 0.267 4.912 4.640 0.007 0.000 0.247 1105 D C -1.875 174.357 176.300 -0.114 0.000 1.236 1105 D CA -1.616 52.331 54.000 -0.090 0.000 0.898 1105 D CB 1.765 42.547 40.800 -0.030 0.000 1.401 1105 D HN 0.192 nan 8.370 nan 0.000 0.549 1106 P HA 0.136 nan 4.420 nan 0.000 0.255 1106 P C 0.529 177.467 177.300 -0.602 0.000 1.248 1106 P CA 0.207 63.144 63.100 -0.271 0.000 0.807 1106 P CB 0.886 32.481 31.700 -0.176 0.000 1.150 1107 E N 0.917 120.699 120.200 -0.697 0.000 2.153 1107 E HA -0.136 4.219 4.350 0.007 0.000 0.194 1107 E C 2.144 178.560 176.600 -0.306 0.000 0.988 1107 E CA 1.860 57.709 56.400 -0.918 0.000 0.811 1107 E CB -0.505 28.927 29.700 -0.447 0.000 0.746 1107 E HN 0.404 nan 8.360 nan 0.000 0.466 1108 S N -0.038 115.575 115.700 -0.144 0.000 2.496 1108 S HA 0.044 4.518 4.470 0.007 0.000 0.224 1108 S C 1.884 176.542 174.600 0.096 0.000 0.996 1108 S CA 0.004 58.217 58.200 0.020 0.000 0.927 1108 S CB -0.251 62.900 63.200 -0.081 0.000 0.774 1108 S HN 0.143 nan 8.310 nan 0.000 0.524 1109 L N 1.448 122.682 121.223 0.019 0.000 2.021 1109 L HA -0.065 4.280 4.340 0.007 0.000 0.215 1109 L C -0.701 176.183 176.870 0.025 0.000 1.074 1109 L CA 1.642 56.499 54.840 0.029 0.000 0.760 1109 L CB -2.039 40.033 42.059 0.021 0.000 0.889 1109 L HN 0.306 nan 8.230 nan 0.000 0.433 1110 P HA -0.108 nan 4.420 nan 0.000 0.234 1110 P C 0.950 177.999 177.300 -0.418 0.000 1.167 1110 P CA 1.230 64.213 63.100 -0.195 0.000 0.763 1110 P CB -0.009 31.544 31.700 -0.246 0.000 0.835 1111 F N -1.602 118.313 119.950 -0.059 0.000 2.695 1111 F HA 0.259 4.786 4.527 0.001 0.000 0.303 1111 F C 1.960 177.665 175.800 -0.158 0.000 1.091 1111 F CA -0.042 57.893 58.000 -0.109 0.000 1.300 1111 F CB -0.066 38.866 39.000 -0.113 0.000 1.071 1111 F HN -0.258 nan 8.300 nan 0.000 0.578 1112 R N 0.558 121.049 120.500 -0.016 0.000 2.299 1112 R HA 0.044 4.388 4.340 0.007 0.000 0.197 1112 R C 0.260 176.566 176.300 0.011 0.000 0.971 1112 R CA 0.462 56.535 56.100 -0.046 0.000 1.030 1112 R CB 0.054 30.362 30.300 0.014 0.000 0.932 1112 R HN 0.249 nan 8.270 nan 0.000 0.477 1113 Q N -0.493 119.296 119.800 -0.019 0.000 2.511 1113 Q HA 0.426 4.770 4.340 0.007 0.000 0.289 1113 Q C -3.107 172.865 176.000 -0.046 0.000 1.021 1113 Q CA -2.967 52.828 55.803 -0.013 0.000 0.785 1113 Q CB 1.090 29.819 28.738 -0.015 0.000 1.472 1113 Q HN -0.265 nan 8.270 nan 0.000 0.411 1114 P HA 0.048 nan 4.420 nan 0.000 0.266 1114 P C -0.261 176.974 177.300 -0.109 0.000 1.195 1114 P CA -0.215 62.864 63.100 -0.034 0.000 0.768 1114 P CB 0.436 32.145 31.700 0.015 0.000 0.838 1115 V N 3.449 123.242 119.914 -0.202 0.000 2.617 1115 V HA -0.062 4.062 4.120 0.007 0.000 0.304 1115 V C 0.808 176.712 176.094 -0.316 0.000 1.040 1115 V CA 0.925 62.970 62.300 -0.424 0.000 1.149 1115 V CB -0.155 31.110 31.823 -0.930 0.000 0.914 1115 V HN 0.568 nan 8.190 nan 0.000 0.487 1116 D N 7.058 127.282 120.400 -0.295 0.000 2.472 1116 D HA 0.345 4.989 4.640 0.007 0.000 0.234 1116 D C -1.783 174.375 176.300 -0.236 0.000 1.088 1116 D CA -2.123 51.771 54.000 -0.177 0.000 0.882 1116 D CB 2.114 42.850 40.800 -0.107 0.000 1.037 1116 D HN 0.199 nan 8.370 nan 0.000 0.520 1117 P HA -0.102 nan 4.420 nan 0.000 0.218 1117 P C 1.362 178.585 177.300 -0.130 0.000 1.149 1117 P CA 1.405 64.344 63.100 -0.269 0.000 0.817 1117 P CB 0.333 31.873 31.700 -0.267 0.000 0.785 1118 Q N -0.166 119.593 119.800 -0.069 0.000 2.083 1118 Q HA -0.089 4.255 4.340 0.007 0.000 0.198 1118 Q C 2.139 178.111 176.000 -0.047 0.000 0.969 1118 Q CA 1.574 57.355 55.803 -0.036 0.000 0.838 1118 Q CB -1.815 26.919 28.738 -0.008 0.000 0.900 1118 Q HN 0.204 nan 8.270 nan 0.000 0.436 1119 L N -0.253 120.934 121.223 -0.060 0.000 2.046 1119 L HA 0.020 4.364 4.340 0.007 0.000 0.208 1119 L C 2.269 179.097 176.870 -0.070 0.000 1.077 1119 L CA 1.595 56.400 54.840 -0.058 0.000 0.747 1119 L CB -0.115 41.908 42.059 -0.060 0.000 0.896 1119 L HN 0.457 nan 8.230 nan 0.000 0.432 1120 L N -0.544 120.616 121.223 -0.105 0.000 2.554 1120 L HA 0.213 4.557 4.340 0.007 0.000 0.226 1120 L C 1.335 178.159 176.870 -0.077 0.000 1.137 1120 L CA 0.493 55.267 54.840 -0.110 0.000 0.863 1120 L CB -0.718 41.233 42.059 -0.180 0.000 0.985 1120 L HN 0.523 nan 8.230 nan 0.000 0.451 1121 G N 2.045 110.808 108.800 -0.062 0.000 2.246 1121 G HA2 -0.282 3.682 3.960 0.007 0.000 0.273 1121 G HA3 -0.282 3.682 3.960 0.007 0.000 0.273 1121 G C 0.323 175.213 174.900 -0.016 0.000 1.055 1121 G CA 0.449 45.530 45.100 -0.032 0.000 0.851 1121 G HN 0.563 nan 8.290 nan 0.000 0.500 1122 I N -3.080 117.466 120.570 -0.040 0.000 2.905 1122 I HA 0.379 4.553 4.170 0.007 0.000 0.297 1122 I C -1.176 174.935 176.117 -0.010 0.000 1.358 1122 I CA -2.476 58.830 61.300 0.011 0.000 0.975 1122 I CB 1.234 39.239 38.000 0.007 0.000 1.857 1122 I HN -0.093 nan 8.210 nan 0.000 0.612 1123 P HA -0.153 nan 4.420 nan 0.000 0.225 1123 P C 0.686 178.014 177.300 0.046 0.000 1.148 1123 P CA 1.162 64.273 63.100 0.017 0.000 0.779 1123 P CB 0.078 31.795 31.700 0.028 0.000 0.780 1124 D N -1.616 118.834 120.400 0.084 0.000 2.340 1124 D HA -0.160 4.484 4.640 0.007 0.000 0.220 1124 D C 1.811 178.170 176.300 0.098 0.000 1.039 1124 D CA -0.326 53.739 54.000 0.109 0.000 0.866 1124 D CB -1.188 39.693 40.800 0.136 0.000 0.913 1124 D HN 0.161 nan 8.370 nan 0.000 0.523 1125 Y N 0.889 121.071 120.300 -0.198 0.000 2.069 1125 Y HA -0.278 4.269 4.550 -0.004 0.000 0.278 1125 Y C 1.316 177.016 175.900 -0.334 0.000 1.175 1125 Y CA 1.873 59.657 58.100 -0.526 0.000 1.134 1125 Y CB -0.294 37.606 38.460 -0.933 0.000 0.965 1125 Y HN -0.131 nan 8.280 nan 0.000 0.498 1126 F N 0.418 120.337 119.950 -0.052 0.000 2.802 1126 F HA -0.048 4.473 4.527 -0.010 0.000 0.300 1126 F C 1.720 177.476 175.800 -0.074 0.000 1.168 1126 F CA 0.515 58.453 58.000 -0.102 0.000 1.433 1126 F CB -0.551 38.451 39.000 0.003 0.000 1.115 1126 F HN 0.124 nan 8.300 nan 0.000 0.582 1127 D N 0.128 120.584 120.400 0.092 0.000 2.178 1127 D HA -0.086 4.558 4.640 0.007 0.000 0.202 1127 D C 2.293 178.611 176.300 0.029 0.000 0.974 1127 D CA 1.300 55.340 54.000 0.066 0.000 0.841 1127 D CB 0.055 40.894 40.800 0.065 0.000 0.953 1127 D HN 0.290 nan 8.370 nan 0.000 0.478 1128 I N -0.385 120.178 120.570 -0.012 0.000 3.039 1128 I HA -0.020 4.154 4.170 0.007 0.000 0.270 1128 I C 0.367 176.429 176.117 -0.092 0.000 1.150 1128 I CA 0.241 61.531 61.300 -0.017 0.000 1.448 1128 I CB 0.810 38.864 38.000 0.091 0.000 1.197 1128 I HN -0.289 nan 8.210 nan 0.000 0.450 1129 V N 3.390 123.140 119.914 -0.274 0.000 2.318 1129 V HA 0.184 4.309 4.120 0.007 0.000 0.271 1129 V C 0.774 176.843 176.094 -0.042 0.000 1.030 1129 V CA -0.412 61.724 62.300 -0.273 0.000 0.844 1129 V CB 1.009 32.405 31.823 -0.712 0.000 1.015 1129 V HN 0.191 nan 8.190 nan 0.000 0.460 1130 K N 2.254 122.657 120.400 0.005 0.000 2.314 1130 K HA 0.181 4.505 4.320 0.007 0.000 0.198 1130 K C 0.280 176.897 176.600 0.029 0.000 1.045 1130 K CA 0.405 56.712 56.287 0.033 0.000 0.988 1130 K CB 0.242 32.750 32.500 0.013 0.000 0.783 1130 K HN 0.466 nan 8.250 nan 0.000 0.484 1131 N N 2.068 120.790 118.700 0.037 0.000 2.841 1131 N HA 0.193 4.937 4.740 0.007 0.000 0.257 1131 N C -2.699 172.852 175.510 0.067 0.000 1.396 1131 N CA -1.139 51.933 53.050 0.037 0.000 0.823 1131 N CB 1.583 40.086 38.487 0.027 0.000 1.162 1131 N HN 0.045 nan 8.380 nan 0.000 0.503 1132 P HA 0.213 nan 4.420 nan 0.000 0.272 1132 P C -0.249 177.110 177.300 0.097 0.000 1.223 1132 P CA -0.368 62.846 63.100 0.191 0.000 0.784 1132 P CB 1.051 32.971 31.700 0.367 0.000 0.923 1133 M N 1.871 121.515 119.600 0.074 0.000 2.471 1133 M HA 0.387 4.871 4.480 0.007 0.000 0.284 1133 M C -2.096 174.209 176.300 0.009 0.000 1.203 1133 M CA -0.383 54.927 55.300 0.017 0.000 0.915 1133 M CB 2.099 34.677 32.600 -0.036 0.000 1.734 1133 M HN 0.551 nan 8.290 nan 0.000 0.485 1134 D N 2.721 123.118 120.400 -0.005 0.000 2.643 1134 D HA 0.299 4.944 4.640 0.007 0.000 0.283 1134 D C -0.140 176.145 176.300 -0.026 0.000 1.242 1134 D CA -0.552 53.446 54.000 -0.003 0.000 0.863 1134 D CB 0.679 41.482 40.800 0.005 0.000 1.382 1134 D HN 0.686 nan 8.370 nan 0.000 0.444 1135 L N 0.529 121.719 121.223 -0.055 0.000 2.083 1135 L HA -0.185 4.160 4.340 0.007 0.000 0.209 1135 L C 2.700 179.632 176.870 0.104 0.000 1.083 1135 L CA 2.049 56.840 54.840 -0.081 0.000 0.752 1135 L CB -0.617 41.180 42.059 -0.436 0.000 0.899 1135 L HN 0.572 nan 8.230 nan 0.000 0.433 1136 S N -1.570 114.198 115.700 0.113 0.000 2.402 1136 S HA -0.171 4.303 4.470 0.007 0.000 0.229 1136 S C 1.928 176.594 174.600 0.109 0.000 1.021 1136 S CA 1.616 59.913 58.200 0.161 0.000 0.974 1136 S CB -0.637 62.634 63.200 0.118 0.000 0.800 1136 S HN 0.354 nan 8.310 nan 0.000 0.484 1137 T N 2.657 117.254 114.554 0.072 0.000 2.812 1137 T HA 0.180 4.535 4.350 0.007 0.000 0.264 1137 T C 1.728 176.479 174.700 0.084 0.000 1.042 1137 T CA 1.380 63.512 62.100 0.055 0.000 1.140 1137 T CB -0.447 68.441 68.868 0.034 0.000 0.870 1137 T HN 0.413 nan 8.240 nan 0.000 0.445 1138 I N 0.981 121.621 120.570 0.117 0.000 2.208 1138 I HA -0.202 3.972 4.170 0.007 0.000 0.245 1138 I C 2.615 178.900 176.117 0.281 0.000 1.097 1138 I CA 1.351 62.786 61.300 0.225 0.000 1.363 1138 I CB -0.332 37.748 38.000 0.134 0.000 1.051 1138 I HN 0.185 nan 8.210 nan 0.000 0.413 1139 K N 1.003 121.538 120.400 0.226 0.000 2.032 1139 K HA -0.237 4.087 4.320 0.007 0.000 0.209 1139 K C 2.495 179.159 176.600 0.106 0.000 1.048 1139 K CA 1.368 57.767 56.287 0.185 0.000 0.927 1139 K CB -0.134 32.472 32.500 0.177 0.000 0.712 1139 K HN 0.100 nan 8.250 nan 0.000 0.441 1140 R N 1.369 121.913 120.500 0.073 0.000 2.081 1140 R HA -0.139 4.206 4.340 0.007 0.000 0.235 1140 R C 1.872 178.156 176.300 -0.027 0.000 1.131 1140 R CA 1.760 57.871 56.100 0.018 0.000 0.960 1140 R CB -0.118 30.188 30.300 0.010 0.000 0.856 1140 R HN 0.205 nan 8.270 nan 0.000 0.436 1141 K N 0.361 120.729 120.400 -0.053 0.000 2.063 1141 K HA -0.174 4.150 4.320 0.007 0.000 0.208 1141 K C 2.144 178.590 176.600 -0.257 0.000 1.048 1141 K CA 1.324 57.461 56.287 -0.250 0.000 0.928 1141 K CB -0.274 31.957 32.500 -0.449 0.000 0.713 1141 K HN 0.074 nan 8.250 nan 0.000 0.442 1142 L N 1.799 123.043 121.223 0.035 0.000 2.017 1142 L HA -0.183 4.161 4.340 0.007 0.000 0.208 1142 L C 1.442 178.322 176.870 0.017 0.000 1.073 1142 L CA 1.938 56.861 54.840 0.139 0.000 0.745 1142 L CB -0.350 41.832 42.059 0.205 0.000 0.894 1142 L HN 0.101 nan 8.230 nan 0.000 0.432 1143 D N -1.245 119.158 120.400 0.005 0.000 2.219 1143 D HA -0.105 4.539 4.640 0.007 0.000 0.205 1143 D C 1.875 178.155 176.300 -0.032 0.000 0.970 1143 D CA 1.602 55.594 54.000 -0.013 0.000 0.851 1143 D CB -0.153 40.642 40.800 -0.009 0.000 0.943 1143 D HN 0.527 nan 8.370 nan 0.000 0.488 1144 T N -3.263 111.257 114.554 -0.056 0.000 3.144 1144 T HA 0.365 4.719 4.350 0.007 0.000 0.249 1144 T C 1.471 176.123 174.700 -0.081 0.000 1.089 1144 T CA 0.351 62.412 62.100 -0.065 0.000 0.989 1144 T CB 0.310 69.136 68.868 -0.071 0.000 0.992 1144 T HN 0.161 nan 8.240 nan 0.000 0.540 1145 G N 1.699 110.448 108.800 -0.086 0.000 2.160 1145 G HA2 -0.262 3.702 3.960 0.007 0.000 0.244 1145 G HA3 -0.262 3.702 3.960 0.007 0.000 0.244 1145 G C 0.794 175.616 174.900 -0.129 0.000 1.022 1145 G CA 0.227 45.279 45.100 -0.079 0.000 0.741 1145 G HN 0.472 nan 8.290 nan 0.000 0.508 1146 Q N -1.220 118.426 119.800 -0.257 0.000 2.311 1146 Q HA 0.047 4.391 4.340 0.007 0.000 0.203 1146 Q C 0.392 176.187 176.000 -0.343 0.000 0.954 1146 Q CA 0.857 56.456 55.803 -0.340 0.000 0.885 1146 Q CB 0.131 28.565 28.738 -0.507 0.000 0.963 1146 Q HN 0.710 nan 8.270 nan 0.000 0.471 1147 Y N 1.823 122.069 120.300 -0.091 0.000 2.595 1147 Y HA 0.147 4.701 4.550 0.006 0.000 0.347 1147 Y C 1.457 177.262 175.900 -0.157 0.000 1.025 1147 Y CA -0.515 57.494 58.100 -0.152 0.000 1.295 1147 Y CB 0.478 38.862 38.460 -0.126 0.000 1.147 1147 Y HN -0.009 nan 8.280 nan 0.000 0.515 1148 Q N 1.189 120.967 119.800 -0.036 0.000 2.187 1148 Q HA -0.003 4.341 4.340 0.007 0.000 0.199 1148 Q C -0.087 175.890 176.000 -0.040 0.000 0.957 1148 Q CA 0.933 56.728 55.803 -0.015 0.000 0.857 1148 Q CB 0.562 29.305 28.738 0.008 0.000 0.929 1148 Q HN 0.629 nan 8.270 nan 0.000 0.453 1149 E N 0.076 120.133 120.200 -0.237 0.000 2.288 1149 E HA 0.201 4.556 4.350 0.007 0.000 0.268 1149 E C -2.051 174.212 176.600 -0.562 0.000 0.885 1149 E CA -2.050 54.117 56.400 -0.389 0.000 0.767 1149 E CB 1.957 31.473 29.700 -0.306 0.000 1.220 1149 E HN -0.200 nan 8.360 nan 0.000 0.427 1150 P HA -0.150 nan 4.420 nan 0.000 0.218 1150 P C 1.507 178.709 177.300 -0.164 0.000 1.149 1150 P CA 1.328 64.223 63.100 -0.341 0.000 0.817 1150 P CB -0.164 31.349 31.700 -0.311 0.000 0.785 1151 W N 0.925 122.178 121.300 -0.077 0.000 2.364 1151 W HA -0.113 4.554 4.660 0.011 0.000 0.281 1151 W C 1.348 177.852 176.519 -0.025 0.000 1.219 1151 W CA 0.605 57.931 57.345 -0.032 0.000 1.220 1151 W CB -1.683 27.769 29.460 -0.014 0.000 1.127 1151 W HN 0.106 nan 8.180 nan 0.000 0.556 1152 Q N 0.211 119.585 119.800 -0.709 0.000 2.079 1152 Q HA -0.228 4.116 4.340 0.007 0.000 0.200 1152 Q C 2.231 178.006 176.000 -0.375 0.000 0.974 1152 Q CA 2.055 57.524 55.803 -0.557 0.000 0.840 1152 Q CB -0.785 27.584 28.738 -0.614 0.000 0.898 1152 Q HN 0.381 nan 8.270 nan 0.000 0.430 1153 Y N 0.972 120.783 120.300 -0.815 0.000 2.145 1153 Y HA -0.241 4.311 4.550 0.003 0.000 0.286 1153 Y C 2.055 177.682 175.900 -0.455 0.000 1.145 1153 Y CA 1.264 58.688 58.100 -1.127 0.000 1.148 1153 Y CB -0.365 37.516 38.460 -0.965 0.000 0.981 1153 Y HN -0.173 nan 8.280 nan 0.000 0.507 1154 V N 0.887 120.656 119.914 -0.242 0.000 2.332 1154 V HA -0.310 3.815 4.120 0.007 0.000 0.248 1154 V C 2.011 178.024 176.094 -0.136 0.000 1.055 1154 V CA 2.280 64.506 62.300 -0.124 0.000 1.038 1154 V CB -0.729 31.168 31.823 0.123 0.000 0.651 1154 V HN 0.403 nan 8.190 nan 0.000 0.450 1155 D N -0.179 120.205 120.400 -0.028 0.000 2.144 1155 D HA -0.156 4.488 4.640 0.007 0.000 0.199 1155 D C 1.916 178.209 176.300 -0.011 0.000 0.984 1155 D CA 1.280 55.329 54.000 0.082 0.000 0.834 1155 D CB -0.312 40.603 40.800 0.192 0.000 0.955 1155 D HN 0.404 nan 8.370 nan 0.000 0.465 1156 D N -0.428 119.881 120.400 -0.152 0.000 2.144 1156 D HA -0.073 4.571 4.640 0.007 0.000 0.200 1156 D C 2.247 178.321 176.300 -0.377 0.000 0.978 1156 D CA 0.278 54.174 54.000 -0.173 0.000 0.833 1156 D CB -0.053 40.703 40.800 -0.073 0.000 0.961 1156 D HN 0.033 nan 8.370 nan 0.000 0.470 1157 V N 0.474 120.003 119.914 -0.641 0.000 2.295 1157 V HA -0.216 3.908 4.120 0.007 0.000 0.246 1157 V C 2.203 177.726 176.094 -0.951 0.000 1.049 1157 V CA 1.450 63.136 62.300 -1.022 0.000 1.024 1157 V CB -0.614 30.279 31.823 -1.551 0.000 0.648 1157 V HN 0.433 nan 8.190 nan 0.000 0.447 1158 W N 0.171 121.083 121.300 -0.646 0.000 2.363 1158 W HA -0.213 4.451 4.660 0.006 0.000 0.296 1158 W C 2.301 178.679 176.519 -0.234 0.000 1.212 1158 W CA 1.483 58.643 57.345 -0.308 0.000 1.260 1158 W CB -0.028 29.396 29.460 -0.060 0.000 1.131 1158 W HN 0.305 nan 8.180 nan 0.000 0.530 1159 L N 1.659 122.801 121.223 -0.135 0.000 2.012 1159 L HA -0.262 4.082 4.340 0.007 0.000 0.210 1159 L C 2.628 179.352 176.870 -0.244 0.000 1.073 1159 L CA 2.642 57.384 54.840 -0.163 0.000 0.748 1159 L CB -1.227 40.792 42.059 -0.065 0.000 0.891 1159 L HN 0.080 nan 8.230 nan 0.000 0.431 1160 M N -1.781 117.617 119.600 -0.336 0.000 2.106 1160 M HA -0.273 4.212 4.480 0.007 0.000 0.259 1160 M C 2.038 178.181 176.300 -0.261 0.000 1.068 1160 M CA 1.995 57.123 55.300 -0.286 0.000 1.100 1160 M CB -0.196 32.154 32.600 -0.416 0.000 1.351 1160 M HN 0.260 nan 8.290 nan 0.000 0.404 1161 F N 0.758 120.392 119.950 -0.527 0.000 2.113 1161 F HA -0.095 4.440 4.527 0.014 0.000 0.297 1161 F C 2.042 177.282 175.800 -0.932 0.000 1.103 1161 F CA 1.513 58.951 58.000 -0.937 0.000 1.248 1161 F CB -1.649 36.647 39.000 -1.173 0.000 0.999 1161 F HN 0.319 nan 8.300 nan 0.000 0.475 1162 N N 0.194 118.587 118.700 -0.510 0.000 2.104 1162 N HA -0.204 4.541 4.740 0.007 0.000 0.190 1162 N C 1.503 176.959 175.510 -0.090 0.000 1.024 1162 N CA 1.163 54.053 53.050 -0.266 0.000 0.853 1162 N CB -0.231 38.056 38.487 -0.333 0.000 1.008 1162 N HN 0.171 nan 8.380 nan 0.000 0.424 1163 N N 0.994 119.639 118.700 -0.091 0.000 2.104 1163 N HA -0.121 4.624 4.740 0.007 0.000 0.190 1163 N C 1.630 177.196 175.510 0.092 0.000 1.024 1163 N CA 1.283 54.339 53.050 0.010 0.000 0.853 1163 N CB -0.472 38.037 38.487 0.038 0.000 1.008 1163 N HN 0.260 nan 8.380 nan 0.000 0.424 1164 A N 0.383 123.232 122.820 0.050 0.000 1.929 1164 A HA -0.074 4.250 4.320 0.007 0.000 0.216 1164 A C 1.868 179.511 177.584 0.099 0.000 1.176 1164 A CA 0.695 52.800 52.037 0.112 0.000 0.628 1164 A CB -0.743 18.369 19.000 0.186 0.000 0.816 1164 A HN 0.317 nan 8.150 nan 0.000 0.444 1165 W N -0.480 120.761 121.300 -0.098 0.000 2.402 1165 W HA -0.061 4.609 4.660 0.016 0.000 0.286 1165 W C 1.916 178.483 176.519 0.080 0.000 1.221 1165 W CA 0.997 58.207 57.345 -0.225 0.000 1.257 1165 W CB -0.989 28.264 29.460 -0.345 0.000 1.120 1165 W HN 0.419 nan 8.180 nan 0.000 0.551 1166 L N -0.477 120.905 121.223 0.266 0.000 2.023 1166 L HA -0.177 4.167 4.340 0.007 0.000 0.205 1166 L C 2.404 179.376 176.870 0.170 0.000 1.073 1166 L CA 1.942 56.893 54.840 0.186 0.000 0.745 1166 L CB -1.544 40.584 42.059 0.115 0.000 0.900 1166 L HN -0.025 nan 8.230 nan 0.000 0.435 1167 Y N 0.418 120.778 120.300 0.100 0.000 2.243 1167 Y HA 0.041 4.602 4.550 0.018 0.000 0.293 1167 Y C 1.083 177.055 175.900 0.120 0.000 1.124 1167 Y CA 0.716 58.862 58.100 0.078 0.000 1.159 1167 Y CB -0.001 38.519 38.460 0.099 0.000 1.008 1167 Y HN 0.265 nan 8.280 nan 0.000 0.527 1168 N N 1.461 120.264 118.700 0.171 0.000 2.508 1168 N HA 0.186 4.930 4.740 0.007 0.000 0.285 1168 N C -0.693 174.904 175.510 0.145 0.000 1.144 1168 N CA -0.452 52.678 53.050 0.132 0.000 0.978 1168 N CB 0.864 39.516 38.487 0.275 0.000 1.180 1168 N HN 0.206 nan 8.380 nan 0.000 0.484 1169 R N 0.973 121.469 120.500 -0.007 0.000 2.641 1169 R HA 0.076 4.421 4.340 0.007 0.000 0.269 1169 R C 1.312 177.418 176.300 -0.323 0.000 1.074 1169 R CA -0.163 55.864 56.100 -0.121 0.000 1.133 1169 R CB 0.979 31.201 30.300 -0.130 0.000 1.029 1169 R HN 0.479 nan 8.270 nan 0.000 0.488 1170 K N 0.527 120.540 120.400 -0.645 0.000 2.209 1170 K HA -0.113 4.211 4.320 0.007 0.000 0.204 1170 K C 1.583 177.857 176.600 -0.544 0.000 1.048 1170 K CA 1.887 57.463 56.287 -1.185 0.000 0.940 1170 K CB 0.008 32.049 32.500 -0.765 0.000 0.729 1170 K HN 0.697 nan 8.250 nan 0.000 0.451 1171 T N -1.114 113.264 114.554 -0.293 0.000 3.129 1171 T HA -0.002 4.352 4.350 0.007 0.000 0.251 1171 T C 0.964 175.604 174.700 -0.099 0.000 1.117 1171 T CA -0.168 61.840 62.100 -0.153 0.000 1.034 1171 T CB -0.088 68.709 68.868 -0.119 0.000 0.968 1171 T HN 0.080 nan 8.240 nan 0.000 0.526 1172 S N 0.305 115.953 115.700 -0.086 0.000 2.632 1172 S HA 0.440 4.914 4.470 0.007 0.000 0.271 1172 S C 1.087 175.651 174.600 -0.060 0.000 1.260 1172 S CA -1.026 57.143 58.200 -0.051 0.000 1.010 1172 S CB 2.026 65.216 63.200 -0.016 0.000 0.965 1172 S HN 0.275 nan 8.310 nan 0.000 0.534 1173 R N 0.631 121.029 120.500 -0.170 0.000 2.081 1173 R HA -0.038 4.306 4.340 0.007 0.000 0.235 1173 R C 1.897 177.815 176.300 -0.637 0.000 1.131 1173 R CA 1.528 57.382 56.100 -0.410 0.000 0.960 1173 R CB -0.744 29.252 30.300 -0.506 0.000 0.856 1173 R HN 0.672 nan 8.270 nan 0.000 0.436 1174 V N 0.129 119.813 119.914 -0.382 0.000 2.407 1174 V HA -0.264 3.860 4.120 0.007 0.000 0.248 1174 V C 1.890 178.082 176.094 0.162 0.000 1.055 1174 V CA 1.719 63.936 62.300 -0.138 0.000 1.049 1174 V CB -0.695 31.087 31.823 -0.068 0.000 0.662 1174 V HN 0.382 nan 8.190 nan 0.000 0.455 1175 Y N 1.314 121.649 120.300 0.059 0.000 2.128 1175 Y HA -0.212 4.344 4.550 0.009 0.000 0.284 1175 Y C 2.555 178.586 175.900 0.218 0.000 1.154 1175 Y CA 1.724 59.937 58.100 0.187 0.000 1.149 1175 Y CB -0.118 38.439 38.460 0.162 0.000 0.976 1175 Y HN 0.098 nan 8.280 nan 0.000 0.505 1176 K N -0.751 119.872 120.400 0.372 0.000 2.097 1176 K HA -0.144 4.181 4.320 0.007 0.000 0.205 1176 K C 1.933 178.740 176.600 0.345 0.000 1.050 1176 K CA 1.146 57.621 56.287 0.313 0.000 0.938 1176 K CB -0.643 31.974 32.500 0.196 0.000 0.718 1176 K HN 0.287 nan 8.250 nan 0.000 0.442 1177 F N 1.296 121.339 119.950 0.155 0.000 2.126 1177 F HA -0.246 4.283 4.527 0.003 0.000 0.299 1177 F C 2.810 178.584 175.800 -0.044 0.000 1.096 1177 F CA 0.252 58.319 58.000 0.113 0.000 1.255 1177 F CB -1.528 37.623 39.000 0.250 0.000 0.997 1177 F HN 0.121 nan 8.300 nan 0.000 0.479 1178 C N -0.305 119.072 119.300 0.128 0.000 2.413 1178 C HA -0.165 4.299 4.460 0.007 0.000 0.276 1178 C C 3.048 177.766 174.990 -0.454 0.000 1.248 1178 C CA 1.716 60.492 59.018 -0.402 0.000 1.742 1178 C CB -1.254 26.167 27.740 -0.531 0.000 2.017 1178 C HN 0.413 nan 8.230 nan 0.000 0.481 1179 S N 0.463 116.169 115.700 0.009 0.000 2.382 1179 S HA -0.164 4.310 4.470 0.007 0.000 0.228 1179 S C 1.818 176.425 174.600 0.012 0.000 1.027 1179 S CA 1.787 60.099 58.200 0.188 0.000 0.991 1179 S CB -0.389 62.985 63.200 0.289 0.000 0.823 1179 S HN 0.702 nan 8.310 nan 0.000 0.469 1180 K N 2.050 122.453 120.400 0.005 0.000 2.026 1180 K HA 0.049 4.373 4.320 0.007 0.000 0.208 1180 K C 1.796 178.325 176.600 -0.118 0.000 1.048 1180 K CA 1.327 57.602 56.287 -0.021 0.000 0.929 1180 K CB -0.750 31.766 32.500 0.026 0.000 0.713 1180 K HN 0.321 nan 8.250 nan 0.000 0.439 1181 L N 0.028 121.095 121.223 -0.261 0.000 2.083 1181 L HA -0.125 4.219 4.340 0.007 0.000 0.209 1181 L C 2.472 179.116 176.870 -0.377 0.000 1.083 1181 L CA 1.303 55.961 54.840 -0.304 0.000 0.752 1181 L CB -0.685 41.115 42.059 -0.432 0.000 0.899 1181 L HN 0.299 nan 8.230 nan 0.000 0.433 1182 A N -0.368 121.992 122.820 -0.767 0.000 1.968 1182 A HA -0.214 4.110 4.320 0.007 0.000 0.217 1182 A C 2.264 179.848 177.584 0.001 0.000 1.169 1182 A CA 1.502 53.184 52.037 -0.592 0.000 0.638 1182 A CB -0.355 18.325 19.000 -0.533 0.000 0.812 1182 A HN 0.449 nan 8.150 nan 0.000 0.446 1183 E N -0.146 120.049 120.200 -0.008 0.000 2.047 1183 E HA -0.123 4.232 4.350 0.007 0.000 0.191 1183 E C 1.893 178.533 176.600 0.066 0.000 0.987 1183 E CA 1.382 57.815 56.400 0.054 0.000 0.799 1183 E CB -0.111 29.613 29.700 0.039 0.000 0.752 1183 E HN 0.301 nan 8.360 nan 0.000 0.449 1184 V N 0.909 120.858 119.914 0.058 0.000 2.255 1184 V HA -0.257 3.867 4.120 0.007 0.000 0.247 1184 V C 2.143 178.324 176.094 0.145 0.000 1.051 1184 V CA 2.038 64.388 62.300 0.084 0.000 1.018 1184 V CB -0.678 31.191 31.823 0.076 0.000 0.641 1184 V HN 0.352 nan 8.190 nan 0.000 0.445 1185 F N 1.772 121.768 119.950 0.077 0.000 2.095 1185 F HA -0.228 4.308 4.527 0.015 0.000 0.298 1185 F C 2.644 178.512 175.800 0.114 0.000 1.104 1185 F CA 2.224 60.309 58.000 0.140 0.000 1.232 1185 F CB -0.457 38.719 39.000 0.293 0.000 0.987 1185 F HN 0.444 nan 8.300 nan 0.000 0.475 1186 E N -0.425 119.837 120.200 0.103 0.000 2.153 1186 E HA -0.267 4.087 4.350 0.007 0.000 0.194 1186 E C 1.972 178.515 176.600 -0.095 0.000 0.988 1186 E CA 1.490 57.876 56.400 -0.024 0.000 0.811 1186 E CB -0.771 28.981 29.700 0.087 0.000 0.746 1186 E HN 0.604 nan 8.360 nan 0.000 0.466 1187 Q N 0.272 120.046 119.800 -0.043 0.000 2.083 1187 Q HA -0.109 4.235 4.340 0.007 0.000 0.198 1187 Q C 2.166 178.119 176.000 -0.078 0.000 0.969 1187 Q CA 1.283 57.060 55.803 -0.042 0.000 0.838 1187 Q CB 0.090 28.825 28.738 -0.006 0.000 0.900 1187 Q HN 0.359 nan 8.270 nan 0.000 0.436 1188 E N 0.484 120.622 120.200 -0.104 0.000 2.107 1188 E HA -0.133 4.221 4.350 0.007 0.000 0.191 1188 E C 1.904 178.391 176.600 -0.189 0.000 0.982 1188 E CA 0.646 56.982 56.400 -0.107 0.000 0.809 1188 E CB -0.021 29.651 29.700 -0.046 0.000 0.756 1188 E HN 0.240 nan 8.360 nan 0.000 0.459 1189 I N 2.029 122.366 120.570 -0.389 0.000 2.617 1189 I HA -0.180 3.995 4.170 0.007 0.000 0.256 1189 I C 1.858 177.849 176.117 -0.209 0.000 1.167 1189 I CA 0.966 62.024 61.300 -0.404 0.000 1.469 1189 I CB -0.192 37.307 38.000 -0.834 0.000 1.098 1189 I HN -0.083 nan 8.210 nan 0.000 0.436 1190 D N 1.091 121.388 120.400 -0.171 0.000 2.108 1190 D HA -0.161 4.483 4.640 0.007 0.000 0.190 1190 D C -0.513 175.750 176.300 -0.063 0.000 0.995 1190 D CA 2.099 56.041 54.000 -0.097 0.000 0.834 1190 D CB -1.211 39.544 40.800 -0.075 0.000 0.967 1190 D HN 0.232 nan 8.370 nan 0.000 0.446 1191 P HA -0.113 nan 4.420 nan 0.000 0.216 1191 P C 1.812 179.095 177.300 -0.028 0.000 1.150 1191 P CA 0.919 63.999 63.100 -0.033 0.000 0.837 1191 P CB -0.005 31.678 31.700 -0.028 0.000 0.786 1192 V N -0.589 119.299 119.914 -0.043 0.000 2.358 1192 V HA -0.192 3.932 4.120 0.007 0.000 0.246 1192 V C 2.690 178.773 176.094 -0.019 0.000 1.047 1192 V CA 1.853 64.133 62.300 -0.032 0.000 1.035 1192 V CB -1.092 30.702 31.823 -0.048 0.000 0.658 1192 V HN 0.037 nan 8.190 nan 0.000 0.452 1193 M N -0.056 119.528 119.600 -0.028 0.000 2.175 1193 M HA -0.149 4.335 4.480 0.007 0.000 0.264 1193 M C 2.229 178.541 176.300 0.021 0.000 1.063 1193 M CA 1.694 56.991 55.300 -0.005 0.000 1.119 1193 M CB -0.575 32.017 32.600 -0.014 0.000 1.377 1193 M HN 0.311 nan 8.290 nan 0.000 0.415 1194 Q N -0.865 118.940 119.800 0.008 0.000 2.079 1194 Q HA -0.109 4.235 4.340 0.007 0.000 0.200 1194 Q C 2.451 178.471 176.000 0.033 0.000 0.974 1194 Q CA 1.662 57.475 55.803 0.018 0.000 0.840 1194 Q CB -1.245 27.496 28.738 0.005 0.000 0.898 1194 Q HN 0.934 nan 8.270 nan 0.000 0.430 1195 S N 0.221 115.938 115.700 0.028 0.000 2.423 1195 S HA -0.034 4.440 4.470 0.007 0.000 0.231 1195 S C 1.883 176.527 174.600 0.073 0.000 1.014 1195 S CA 1.103 59.326 58.200 0.038 0.000 0.965 1195 S CB -0.357 62.858 63.200 0.025 0.000 0.785 1195 S HN 0.499 nan 8.310 nan 0.000 0.495 1196 L N 1.085 122.367 121.223 0.099 0.000 2.240 1196 L HA 0.230 4.575 4.340 0.007 0.000 0.211 1196 L C 1.868 178.904 176.870 0.276 0.000 1.106 1196 L CA 0.396 55.360 54.840 0.206 0.000 0.793 1196 L CB -0.919 41.231 42.059 0.152 0.000 0.927 1196 L HN 0.468 nan 8.230 nan 0.000 0.446 1197 G N 0.000 108.906 108.800 0.176 0.000 5.446 1197 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 1197 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1197 G CA 0.000 45.194 45.100 0.156 0.000 0.502 1197 G HN 0.000 nan 8.290 nan 0.000 0.925