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_A DATA FIRST_RESID 1079 DATA SEQUENCE SMRKKIFKPE ELRQALMPTL EALYRQDPES LPFRQPVDPQ LLGIPDYFDI DATA SEQUENCE VKNPMDLSTI KRKLDTGQYQ EPWQYVDDVW LMFNNAWLYN RKTSRVYKFC DATA SEQUENCE SKLAEVFEQE IDPVMQSLG 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 1079 S HA 0.000 nan 4.470 nan 0.000 0.327 1079 S C 0.000 174.603 174.600 0.006 0.000 1.055 1079 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1079 S CB 0.000 63.202 63.200 0.003 0.000 0.593 1080 M N 1.296 120.900 119.600 0.007 0.000 2.142 1080 M HA 0.662 5.146 4.480 0.006 0.000 0.299 1080 M C -0.083 176.223 176.300 0.009 0.000 0.960 1080 M CA -0.513 54.793 55.300 0.010 0.000 0.920 1080 M CB 2.132 34.740 32.600 0.013 0.000 1.541 1080 M HN 0.974 nan 8.290 nan 0.000 0.429 1081 R N 2.508 123.012 120.500 0.006 0.000 2.343 1081 R HA 0.535 4.879 4.340 0.006 0.000 0.320 1081 R C -0.806 175.497 176.300 0.004 0.000 0.956 1081 R CA -0.769 55.331 56.100 0.001 0.000 0.836 1081 R CB 1.140 31.435 30.300 -0.010 0.000 1.151 1081 R HN 0.726 nan 8.270 nan 0.000 0.450 1082 K N 2.294 122.700 120.400 0.010 0.000 2.297 1082 K HA 0.141 4.465 4.320 0.006 0.000 0.286 1082 K C -0.454 176.135 176.600 -0.018 0.000 1.053 1082 K CA -0.286 56.014 56.287 0.023 0.000 0.940 1082 K CB 0.656 33.185 32.500 0.048 0.000 1.019 1082 K HN 0.611 nan 8.250 nan 0.000 0.475 1083 K N 4.285 124.659 120.400 -0.044 0.000 2.451 1083 K HA 0.067 4.391 4.320 0.006 0.000 0.280 1083 K C -0.290 176.153 176.600 -0.262 0.000 1.020 1083 K CA -0.172 55.989 56.287 -0.210 0.000 1.008 1083 K CB 0.438 32.758 32.500 -0.299 0.000 0.917 1083 K HN 0.404 nan 8.250 nan 0.000 0.478 1084 I N 5.544 125.919 120.570 -0.326 0.000 2.377 1084 I HA 0.251 4.425 4.170 0.006 0.000 0.293 1084 I C -0.539 175.343 176.117 -0.392 0.000 0.987 1084 I CA -0.473 60.700 61.300 -0.211 0.000 1.185 1084 I CB 0.799 38.742 38.000 -0.094 0.000 1.341 1084 I HN 0.475 nan 8.210 nan 0.000 0.455 1085 F N 4.851 124.811 119.950 0.016 0.000 2.402 1085 F HA 0.410 4.940 4.527 0.006 0.000 0.355 1085 F C 0.761 176.562 175.800 0.002 0.000 1.123 1085 F CA -0.805 57.199 58.000 0.008 0.000 1.021 1085 F CB 1.197 40.199 39.000 0.004 0.000 1.160 1085 F HN 0.241 nan 8.300 nan 0.000 0.451 1086 K N 4.565 125.046 120.400 0.135 0.000 2.295 1086 K HA 0.151 4.474 4.320 0.006 0.000 0.270 1086 K C -1.732 174.919 176.600 0.086 0.000 1.011 1086 K CA -1.366 54.970 56.287 0.082 0.000 0.953 1086 K CB 0.620 33.146 32.500 0.043 0.000 0.956 1086 K HN 0.231 nan 8.250 nan 0.000 0.477 1087 P HA -0.207 nan 4.420 nan 0.000 0.216 1087 P C 0.912 178.228 177.300 0.026 0.000 1.150 1087 P CA 1.303 64.426 63.100 0.039 0.000 0.843 1087 P CB 0.309 32.020 31.700 0.018 0.000 0.787 1088 E N -0.072 120.141 120.200 0.022 0.000 2.152 1088 E HA -0.177 4.176 4.350 0.006 0.000 0.192 1088 E C 2.034 178.643 176.600 0.014 0.000 0.983 1088 E CA 0.961 57.368 56.400 0.010 0.000 0.818 1088 E CB -0.603 29.101 29.700 0.007 0.000 0.758 1088 E HN 0.237 nan 8.360 nan 0.000 0.467 1089 E N -0.155 120.068 120.200 0.038 0.000 2.058 1089 E HA -0.200 4.153 4.350 0.006 0.000 0.194 1089 E C 1.978 178.601 176.600 0.040 0.000 0.997 1089 E CA 1.366 57.800 56.400 0.058 0.000 0.801 1089 E CB -0.116 29.651 29.700 0.110 0.000 0.746 1089 E HN 0.314 nan 8.360 nan 0.000 0.450 1090 L N 0.101 121.342 121.223 0.031 0.000 2.056 1090 L HA -0.148 4.196 4.340 0.006 0.000 0.207 1090 L C 2.878 179.688 176.870 -0.099 0.000 1.078 1090 L CA 1.189 55.997 54.840 -0.054 0.000 0.749 1090 L CB -0.422 41.603 42.059 -0.057 0.000 0.901 1090 L HN 0.128 nan 8.230 nan 0.000 0.433 1091 R N -0.187 120.280 120.500 -0.055 0.000 2.073 1091 R HA -0.177 4.167 4.340 0.006 0.000 0.234 1091 R C 2.422 178.679 176.300 -0.072 0.000 1.134 1091 R CA 1.347 57.407 56.100 -0.067 0.000 0.952 1091 R CB -0.025 30.256 30.300 -0.031 0.000 0.850 1091 R HN 0.284 nan 8.270 nan 0.000 0.433 1092 Q N -0.127 119.647 119.800 -0.044 0.000 2.170 1092 Q HA -0.079 4.264 4.340 0.006 0.000 0.203 1092 Q C 1.951 177.923 176.000 -0.047 0.000 0.976 1092 Q CA 1.632 57.413 55.803 -0.037 0.000 0.858 1092 Q CB -0.182 28.545 28.738 -0.018 0.000 0.907 1092 Q HN 0.477 nan 8.270 nan 0.000 0.433 1093 A N 0.159 122.944 122.820 -0.058 0.000 1.898 1093 A HA -0.018 4.305 4.320 0.006 0.000 0.214 1093 A C 2.113 179.628 177.584 -0.115 0.000 1.183 1093 A CA 0.831 52.828 52.037 -0.065 0.000 0.622 1093 A CB -0.336 18.634 19.000 -0.050 0.000 0.824 1093 A HN 0.292 nan 8.150 nan 0.000 0.444 1094 L N -2.074 119.024 121.223 -0.208 0.000 2.357 1094 L HA 0.075 4.418 4.340 0.006 0.000 0.211 1094 L C 2.523 179.214 176.870 -0.299 0.000 1.075 1094 L CA 0.673 55.289 54.840 -0.374 0.000 0.830 1094 L CB -0.283 41.287 42.059 -0.814 0.000 0.996 1094 L HN 0.369 nan 8.230 nan 0.000 0.467 1095 M N 1.091 120.570 119.600 -0.201 0.000 2.106 1095 M HA -0.120 4.363 4.480 0.006 0.000 0.259 1095 M C -0.769 175.523 176.300 -0.013 0.000 1.068 1095 M CA 2.247 57.495 55.300 -0.087 0.000 1.100 1095 M CB -1.086 31.479 32.600 -0.058 0.000 1.351 1095 M HN -0.086 nan 8.290 nan 0.000 0.404 1096 P HA -0.131 nan 4.420 nan 0.000 0.218 1096 P C 1.464 178.799 177.300 0.058 0.000 1.148 1096 P CA 2.252 65.360 63.100 0.013 0.000 0.822 1096 P CB -0.589 31.108 31.700 -0.004 0.000 0.784 1097 T N -2.967 111.633 114.554 0.077 0.000 2.867 1097 T HA -0.127 4.227 4.350 0.006 0.000 0.268 1097 T C 1.743 176.611 174.700 0.281 0.000 1.057 1097 T CA 0.800 63.002 62.100 0.169 0.000 1.136 1097 T CB -1.114 67.872 68.868 0.196 0.000 0.874 1097 T HN -0.076 nan 8.240 nan 0.000 0.466 1098 L N 1.257 122.648 121.223 0.279 0.000 2.072 1098 L HA 0.135 4.478 4.340 0.006 0.000 0.205 1098 L C 2.629 179.683 176.870 0.307 0.000 1.079 1098 L CA 1.717 56.734 54.840 0.297 0.000 0.752 1098 L CB -0.616 41.638 42.059 0.326 0.000 0.906 1098 L HN 0.295 nan 8.230 nan 0.000 0.436 1099 E N -0.533 119.796 120.200 0.215 0.000 2.118 1099 E HA -0.256 4.097 4.350 0.006 0.000 0.195 1099 E C 2.151 178.852 176.600 0.168 0.000 0.992 1099 E CA 1.098 57.598 56.400 0.167 0.000 0.804 1099 E CB -0.315 29.412 29.700 0.045 0.000 0.741 1099 E HN 0.632 nan 8.360 nan 0.000 0.458 1100 A N 1.126 124.028 122.820 0.136 0.000 1.933 1100 A HA -0.167 4.157 4.320 0.006 0.000 0.218 1100 A C 2.171 179.817 177.584 0.104 0.000 1.175 1100 A CA 1.083 53.182 52.037 0.104 0.000 0.628 1100 A CB -0.529 18.526 19.000 0.093 0.000 0.814 1100 A HN 0.129 nan 8.150 nan 0.000 0.444 1101 L N -2.606 118.691 121.223 0.124 0.000 2.044 1101 L HA -0.156 4.187 4.340 0.006 0.000 0.205 1101 L C 2.537 179.421 176.870 0.023 0.000 1.075 1101 L CA 1.331 56.195 54.840 0.040 0.000 0.747 1101 L CB -0.828 41.216 42.059 -0.025 0.000 0.903 1101 L HN 0.399 nan 8.230 nan 0.000 0.435 1102 Y N 0.523 120.828 120.300 0.008 0.000 2.256 1102 Y HA -0.224 4.329 4.550 0.006 0.000 0.288 1102 Y C 2.769 178.668 175.900 -0.002 0.000 1.155 1102 Y CA 1.323 59.427 58.100 0.008 0.000 1.203 1102 Y CB -0.271 38.196 38.460 0.012 0.000 0.980 1102 Y HN 0.041 nan 8.280 nan 0.000 0.530 1103 R N -0.018 120.576 120.500 0.157 0.000 2.237 1103 R HA -0.085 4.259 4.340 0.006 0.000 0.219 1103 R C 0.159 176.477 176.300 0.031 0.000 1.080 1103 R CA 0.419 56.567 56.100 0.080 0.000 0.995 1103 R CB -0.125 30.209 30.300 0.057 0.000 0.875 1103 R HN 0.243 nan 8.270 nan 0.000 0.462 1104 Q N 1.549 121.352 119.800 0.005 0.000 2.281 1104 Q HA 0.067 4.410 4.340 0.006 0.000 0.267 1104 Q C -0.797 175.154 176.000 -0.082 0.000 1.053 1104 Q CA 0.563 56.336 55.803 -0.050 0.000 0.905 1104 Q CB 0.945 29.634 28.738 -0.082 0.000 1.195 1104 Q HN -0.002 nan 8.270 nan 0.000 0.398 1105 D N 3.581 123.926 120.400 -0.092 0.000 2.788 1105 D HA 0.262 4.906 4.640 0.006 0.000 0.247 1105 D C -1.904 174.315 176.300 -0.135 0.000 1.236 1105 D CA -1.567 52.373 54.000 -0.100 0.000 0.898 1105 D CB 1.795 42.574 40.800 -0.036 0.000 1.401 1105 D HN 0.186 nan 8.370 nan 0.000 0.549 1106 P HA 0.120 nan 4.420 nan 0.000 0.251 1106 P C 0.566 177.544 177.300 -0.537 0.000 1.223 1106 P CA 0.232 63.167 63.100 -0.276 0.000 0.796 1106 P CB 0.921 32.500 31.700 -0.201 0.000 1.068 1107 E N 0.959 120.737 120.200 -0.703 0.000 2.153 1107 E HA -0.134 4.219 4.350 0.006 0.000 0.194 1107 E C 2.134 178.630 176.600 -0.173 0.000 0.988 1107 E CA 1.835 57.730 56.400 -0.842 0.000 0.811 1107 E CB -0.500 28.907 29.700 -0.489 0.000 0.746 1107 E HN 0.383 nan 8.360 nan 0.000 0.466 1108 S N -0.066 115.582 115.700 -0.087 0.000 2.527 1108 S HA 0.037 4.510 4.470 0.006 0.000 0.222 1108 S C 1.840 176.524 174.600 0.139 0.000 0.985 1108 S CA 0.073 58.306 58.200 0.055 0.000 0.921 1108 S CB -0.256 62.903 63.200 -0.069 0.000 0.772 1108 S HN 0.156 nan 8.310 nan 0.000 0.529 1109 L N 1.191 122.461 121.223 0.078 0.000 2.042 1109 L HA 0.007 4.350 4.340 0.006 0.000 0.210 1109 L C -0.754 176.131 176.870 0.025 0.000 1.076 1109 L CA 1.151 56.023 54.840 0.055 0.000 0.749 1109 L CB -1.936 40.153 42.059 0.050 0.000 0.893 1109 L HN 0.276 nan 8.230 nan 0.000 0.432 1110 P HA -0.113 nan 4.420 nan 0.000 0.230 1110 P C 0.884 177.886 177.300 -0.497 0.000 1.158 1110 P CA 1.289 64.236 63.100 -0.255 0.000 0.769 1110 P CB 0.006 31.504 31.700 -0.338 0.000 0.807 1111 F N -1.877 118.031 119.950 -0.070 0.000 2.678 1111 F HA 0.282 4.812 4.527 0.005 0.000 0.305 1111 F C 1.910 177.601 175.800 -0.181 0.000 1.090 1111 F CA -0.112 57.812 58.000 -0.126 0.000 1.272 1111 F CB 0.004 38.918 39.000 -0.142 0.000 1.060 1111 F HN -0.269 nan 8.300 nan 0.000 0.576 1112 R N 0.524 121.005 120.500 -0.032 0.000 2.299 1112 R HA 0.063 4.406 4.340 0.006 0.000 0.197 1112 R C 0.332 176.631 176.300 -0.003 0.000 0.971 1112 R CA 0.458 56.519 56.100 -0.065 0.000 1.030 1112 R CB 0.111 30.413 30.300 0.004 0.000 0.932 1112 R HN 0.240 nan 8.270 nan 0.000 0.477 1113 Q N -0.309 119.473 119.800 -0.029 0.000 2.511 1113 Q HA 0.434 4.778 4.340 0.006 0.000 0.289 1113 Q C -3.102 172.867 176.000 -0.052 0.000 1.021 1113 Q CA -2.930 52.860 55.803 -0.022 0.000 0.785 1113 Q CB 1.216 29.942 28.738 -0.020 0.000 1.472 1113 Q HN -0.261 nan 8.270 nan 0.000 0.411 1114 P HA 0.069 nan 4.420 nan 0.000 0.268 1114 P C -0.262 176.980 177.300 -0.097 0.000 1.205 1114 P CA -0.282 62.800 63.100 -0.032 0.000 0.771 1114 P CB 0.446 32.156 31.700 0.017 0.000 0.858 1115 V N 3.361 123.169 119.914 -0.176 0.000 2.557 1115 V HA -0.052 4.071 4.120 0.006 0.000 0.301 1115 V C 0.788 176.706 176.094 -0.293 0.000 1.026 1115 V CA 0.895 62.958 62.300 -0.395 0.000 1.137 1115 V CB -0.197 31.105 31.823 -0.867 0.000 0.917 1115 V HN 0.569 nan 8.190 nan 0.000 0.484 1116 D N 7.132 127.361 120.400 -0.285 0.000 2.472 1116 D HA 0.344 4.987 4.640 0.006 0.000 0.234 1116 D C -1.800 174.341 176.300 -0.266 0.000 1.088 1116 D CA -2.170 51.721 54.000 -0.182 0.000 0.882 1116 D CB 2.119 42.859 40.800 -0.100 0.000 1.037 1116 D HN 0.181 nan 8.370 nan 0.000 0.520 1117 P HA -0.134 nan 4.420 nan 0.000 0.217 1117 P C 1.473 178.669 177.300 -0.173 0.000 1.150 1117 P CA 1.746 64.632 63.100 -0.355 0.000 0.832 1117 P CB 0.337 31.778 31.700 -0.432 0.000 0.787 1118 Q N -0.137 119.602 119.800 -0.102 0.000 2.020 1118 Q HA -0.180 4.163 4.340 0.006 0.000 0.202 1118 Q C 2.172 178.137 176.000 -0.059 0.000 0.982 1118 Q CA 1.981 57.753 55.803 -0.052 0.000 0.838 1118 Q CB -1.924 26.804 28.738 -0.017 0.000 0.899 1118 Q HN 0.199 nan 8.270 nan 0.000 0.423 1119 L N -0.188 120.993 121.223 -0.070 0.000 2.046 1119 L HA -0.011 4.332 4.340 0.006 0.000 0.208 1119 L C 2.339 179.163 176.870 -0.077 0.000 1.077 1119 L CA 1.826 56.627 54.840 -0.065 0.000 0.747 1119 L CB -0.266 41.752 42.059 -0.067 0.000 0.896 1119 L HN 0.475 nan 8.230 nan 0.000 0.432 1120 L N -0.476 120.678 121.223 -0.114 0.000 2.554 1120 L HA 0.199 4.542 4.340 0.006 0.000 0.226 1120 L C 1.425 178.246 176.870 -0.083 0.000 1.137 1120 L CA 0.522 55.292 54.840 -0.117 0.000 0.863 1120 L CB -0.747 41.200 42.059 -0.186 0.000 0.985 1120 L HN 0.544 nan 8.230 nan 0.000 0.451 1121 G N 1.938 110.695 108.800 -0.071 0.000 2.198 1121 G HA2 -0.286 3.678 3.960 0.006 0.000 0.257 1121 G HA3 -0.286 3.678 3.960 0.006 0.000 0.257 1121 G C 0.321 175.207 174.900 -0.023 0.000 1.042 1121 G CA 0.437 45.514 45.100 -0.038 0.000 0.791 1121 G HN 0.551 nan 8.290 nan 0.000 0.502 1122 I N -3.112 117.427 120.570 -0.052 0.000 2.778 1122 I HA 0.448 4.621 4.170 0.006 0.000 0.285 1122 I C -1.660 174.441 176.117 -0.027 0.000 1.236 1122 I CA -2.747 58.552 61.300 -0.001 0.000 1.089 1122 I CB 1.472 39.469 38.000 -0.005 0.000 1.601 1122 I HN -0.116 nan 8.210 nan 0.000 0.573 1123 P HA -0.051 nan 4.420 nan 0.000 0.236 1123 P C 0.732 178.055 177.300 0.039 0.000 1.177 1123 P CA 0.840 63.942 63.100 0.003 0.000 0.773 1123 P CB 0.028 31.741 31.700 0.021 0.000 0.878 1124 D N -1.835 118.619 120.400 0.090 0.000 2.349 1124 D HA -0.159 4.485 4.640 0.006 0.000 0.224 1124 D C 1.667 178.035 176.300 0.113 0.000 1.029 1124 D CA -0.141 53.935 54.000 0.126 0.000 0.879 1124 D CB -1.088 39.815 40.800 0.170 0.000 0.906 1124 D HN 0.179 nan 8.370 nan 0.000 0.528 1125 Y N 0.747 120.934 120.300 -0.188 0.000 2.128 1125 Y HA -0.192 4.361 4.550 0.005 0.000 0.284 1125 Y C 1.414 177.178 175.900 -0.227 0.000 1.154 1125 Y CA 1.662 59.471 58.100 -0.485 0.000 1.149 1125 Y CB -0.224 37.709 38.460 -0.879 0.000 0.976 1125 Y HN -0.169 nan 8.280 nan 0.000 0.505 1126 F N 0.092 120.036 119.950 -0.011 0.000 2.558 1126 F HA -0.009 4.521 4.527 0.006 0.000 0.298 1126 F C 2.057 177.819 175.800 -0.063 0.000 1.119 1126 F CA 1.050 59.017 58.000 -0.055 0.000 1.451 1126 F CB -0.844 38.183 39.000 0.045 0.000 1.091 1126 F HN 0.176 nan 8.300 nan 0.000 0.563 1127 D N 0.254 120.732 120.400 0.130 0.000 2.144 1127 D HA -0.145 4.498 4.640 0.006 0.000 0.200 1127 D C 2.126 178.451 176.300 0.043 0.000 0.978 1127 D CA 1.255 55.303 54.000 0.081 0.000 0.833 1127 D CB 0.101 40.948 40.800 0.078 0.000 0.961 1127 D HN 0.058 nan 8.370 nan 0.000 0.470 1128 I N 0.170 120.745 120.570 0.009 0.000 2.494 1128 I HA 0.015 4.188 4.170 0.006 0.000 0.250 1128 I C 0.554 176.634 176.117 -0.062 0.000 1.112 1128 I CA 0.440 61.746 61.300 0.009 0.000 1.438 1128 I CB -0.404 37.668 38.000 0.119 0.000 1.111 1128 I HN -0.146 nan 8.210 nan 0.000 0.431 1129 V N 3.558 123.336 119.914 -0.227 0.000 2.318 1129 V HA 0.192 4.315 4.120 0.006 0.000 0.271 1129 V C 1.164 177.245 176.094 -0.021 0.000 1.030 1129 V CA -0.447 61.728 62.300 -0.209 0.000 0.844 1129 V CB 1.286 32.758 31.823 -0.584 0.000 1.015 1129 V HN 0.188 nan 8.190 nan 0.000 0.460 1130 K N 2.826 123.232 120.400 0.011 0.000 2.262 1130 K HA 0.131 4.454 4.320 0.006 0.000 0.200 1130 K C 0.323 176.935 176.600 0.020 0.000 1.049 1130 K CA 0.617 56.917 56.287 0.022 0.000 0.979 1130 K CB 0.112 32.623 32.500 0.018 0.000 0.773 1130 K HN 0.595 nan 8.250 nan 0.000 0.474 1131 N N 1.664 120.387 118.700 0.039 0.000 2.841 1131 N HA 0.175 4.918 4.740 0.006 0.000 0.257 1131 N C -2.812 172.741 175.510 0.072 0.000 1.396 1131 N CA -1.227 51.848 53.050 0.041 0.000 0.823 1131 N CB 1.602 40.113 38.487 0.039 0.000 1.162 1131 N HN -0.082 nan 8.380 nan 0.000 0.503 1132 P HA 0.143 nan 4.420 nan 0.000 0.269 1132 P C -0.669 176.687 177.300 0.094 0.000 1.209 1132 P CA -0.231 62.975 63.100 0.177 0.000 0.776 1132 P CB 0.822 32.698 31.700 0.293 0.000 0.876 1133 M N 2.232 121.878 119.600 0.077 0.000 2.465 1133 M HA 0.417 4.901 4.480 0.006 0.000 0.284 1133 M C -2.020 174.279 176.300 -0.001 0.000 1.212 1133 M CA -0.531 54.777 55.300 0.013 0.000 0.910 1133 M CB 2.070 34.650 32.600 -0.035 0.000 1.725 1133 M HN 0.519 nan 8.290 nan 0.000 0.477 1134 D N 2.834 123.218 120.400 -0.027 0.000 2.615 1134 D HA 0.292 4.935 4.640 0.006 0.000 0.267 1134 D C -0.057 176.202 176.300 -0.068 0.000 1.236 1134 D CA -0.550 53.432 54.000 -0.030 0.000 0.839 1134 D CB 0.736 41.528 40.800 -0.013 0.000 1.380 1134 D HN 0.684 nan 8.370 nan 0.000 0.433 1135 L N 0.558 121.718 121.223 -0.105 0.000 2.042 1135 L HA -0.217 4.127 4.340 0.006 0.000 0.210 1135 L C 2.678 179.583 176.870 0.058 0.000 1.076 1135 L CA 2.172 56.925 54.840 -0.145 0.000 0.749 1135 L CB -0.643 41.109 42.059 -0.512 0.000 0.893 1135 L HN 0.574 nan 8.230 nan 0.000 0.432 1136 S N -1.686 114.064 115.700 0.084 0.000 2.402 1136 S HA -0.154 4.319 4.470 0.006 0.000 0.229 1136 S C 1.906 176.558 174.600 0.086 0.000 1.021 1136 S CA 1.499 59.784 58.200 0.141 0.000 0.974 1136 S CB -0.568 62.695 63.200 0.105 0.000 0.800 1136 S HN 0.357 nan 8.310 nan 0.000 0.484 1137 T N 2.791 117.374 114.554 0.047 0.000 2.812 1137 T HA 0.176 4.529 4.350 0.006 0.000 0.264 1137 T C 1.743 176.476 174.700 0.055 0.000 1.042 1137 T CA 1.402 63.520 62.100 0.031 0.000 1.140 1137 T CB -0.442 68.433 68.868 0.012 0.000 0.870 1137 T HN 0.409 nan 8.240 nan 0.000 0.445 1138 I N 0.984 121.602 120.570 0.079 0.000 2.179 1138 I HA -0.191 3.982 4.170 0.006 0.000 0.242 1138 I C 2.632 178.892 176.117 0.237 0.000 1.088 1138 I CA 1.317 62.725 61.300 0.179 0.000 1.357 1138 I CB -0.360 37.688 38.000 0.080 0.000 1.051 1138 I HN 0.187 nan 8.210 nan 0.000 0.409 1139 K N 1.298 121.813 120.400 0.191 0.000 2.032 1139 K HA -0.266 4.058 4.320 0.006 0.000 0.209 1139 K C 2.398 179.053 176.600 0.093 0.000 1.048 1139 K CA 1.705 58.091 56.287 0.165 0.000 0.927 1139 K CB -0.153 32.446 32.500 0.164 0.000 0.712 1139 K HN 0.151 nan 8.250 nan 0.000 0.441 1140 R N 0.995 121.532 120.500 0.060 0.000 2.083 1140 R HA -0.170 4.174 4.340 0.006 0.000 0.237 1140 R C 1.962 178.244 176.300 -0.030 0.000 1.137 1140 R CA 2.058 58.164 56.100 0.009 0.000 0.951 1140 R CB -0.076 30.223 30.300 -0.003 0.000 0.851 1140 R HN 0.142 nan 8.270 nan 0.000 0.434 1141 K N 0.103 120.467 120.400 -0.059 0.000 2.097 1141 K HA -0.152 4.171 4.320 0.006 0.000 0.206 1141 K C 2.050 178.541 176.600 -0.181 0.000 1.049 1141 K CA 1.121 57.259 56.287 -0.248 0.000 0.933 1141 K CB -0.172 32.017 32.500 -0.519 0.000 0.717 1141 K HN 0.132 nan 8.250 nan 0.000 0.442 1142 L N 1.570 122.845 121.223 0.086 0.000 2.109 1142 L HA -0.108 4.236 4.340 0.006 0.000 0.207 1142 L C 1.400 178.290 176.870 0.033 0.000 1.086 1142 L CA 1.803 56.732 54.840 0.149 0.000 0.760 1142 L CB -0.253 41.915 42.059 0.181 0.000 0.910 1142 L HN 0.083 nan 8.230 nan 0.000 0.437 1143 D N -1.260 119.147 120.400 0.013 0.000 2.269 1143 D HA -0.072 4.572 4.640 0.006 0.000 0.208 1143 D C 1.491 177.777 176.300 -0.023 0.000 0.963 1143 D CA 1.518 55.513 54.000 -0.008 0.000 0.864 1143 D CB 0.163 40.958 40.800 -0.009 0.000 0.936 1143 D HN 0.491 nan 8.370 nan 0.000 0.505 1144 T N -3.988 110.541 114.554 -0.042 0.000 3.200 1144 T HA 0.419 4.772 4.350 0.006 0.000 0.284 1144 T C 1.244 175.905 174.700 -0.065 0.000 1.009 1144 T CA 0.216 62.285 62.100 -0.051 0.000 0.907 1144 T CB 0.664 69.497 68.868 -0.057 0.000 1.120 1144 T HN 0.085 nan 8.240 nan 0.000 0.534 1145 G N 2.096 110.859 108.800 -0.062 0.000 2.198 1145 G HA2 -0.243 3.721 3.960 0.006 0.000 0.257 1145 G HA3 -0.243 3.721 3.960 0.006 0.000 0.257 1145 G C 0.688 175.528 174.900 -0.099 0.000 1.042 1145 G CA 0.214 45.282 45.100 -0.053 0.000 0.791 1145 G HN 0.498 nan 8.290 nan 0.000 0.502 1146 Q N -1.365 118.306 119.800 -0.215 0.000 2.425 1146 Q HA 0.145 4.488 4.340 0.006 0.000 0.204 1146 Q C 0.194 175.971 176.000 -0.372 0.000 0.933 1146 Q CA 0.565 56.181 55.803 -0.312 0.000 0.939 1146 Q CB 0.337 28.829 28.738 -0.410 0.000 1.044 1146 Q HN 0.701 nan 8.270 nan 0.000 0.513 1147 Y N 0.595 120.856 120.300 -0.066 0.000 2.320 1147 Y HA 0.208 4.761 4.550 0.006 0.000 0.334 1147 Y C 1.472 177.302 175.900 -0.116 0.000 1.055 1147 Y CA -0.463 57.567 58.100 -0.117 0.000 1.143 1147 Y CB 1.025 39.421 38.460 -0.107 0.000 1.193 1147 Y HN -0.049 nan 8.280 nan 0.000 0.477 1148 Q N 0.976 120.777 119.800 0.001 0.000 2.339 1148 Q HA 0.090 4.433 4.340 0.006 0.000 0.205 1148 Q C -0.283 175.695 176.000 -0.036 0.000 0.925 1148 Q CA 0.656 56.459 55.803 -0.000 0.000 0.898 1148 Q CB 0.731 29.472 28.738 0.005 0.000 1.013 1148 Q HN 0.596 nan 8.270 nan 0.000 0.504 1149 E N -0.523 119.518 120.200 -0.266 0.000 2.317 1149 E HA 0.183 4.536 4.350 0.006 0.000 0.270 1149 E C -2.218 174.040 176.600 -0.570 0.000 0.885 1149 E CA -2.079 54.056 56.400 -0.442 0.000 0.760 1149 E CB 1.576 30.908 29.700 -0.613 0.000 1.227 1149 E HN -0.216 nan 8.360 nan 0.000 0.434 1150 P HA -0.159 nan 4.420 nan 0.000 0.216 1150 P C 1.377 178.600 177.300 -0.128 0.000 1.150 1150 P CA 1.450 64.341 63.100 -0.348 0.000 0.843 1150 P CB -0.086 31.410 31.700 -0.339 0.000 0.787 1151 W N 0.063 121.327 121.300 -0.059 0.000 2.425 1151 W HA -0.076 4.588 4.660 0.005 0.000 0.277 1151 W C 1.293 177.810 176.519 -0.002 0.000 1.231 1151 W CA 0.529 57.878 57.345 0.008 0.000 1.248 1151 W CB -1.477 28.000 29.460 0.028 0.000 1.117 1151 W HN 0.098 nan 8.180 nan 0.000 0.568 1152 Q N 0.379 119.847 119.800 -0.553 0.000 2.084 1152 Q HA -0.243 4.101 4.340 0.006 0.000 0.202 1152 Q C 2.216 177.985 176.000 -0.384 0.000 0.978 1152 Q CA 2.210 57.749 55.803 -0.440 0.000 0.844 1152 Q CB -0.729 27.709 28.738 -0.501 0.000 0.898 1152 Q HN 0.417 nan 8.270 nan 0.000 0.426 1153 Y N 0.775 120.568 120.300 -0.845 0.000 2.163 1153 Y HA -0.216 4.337 4.550 0.006 0.000 0.288 1153 Y C 2.033 177.690 175.900 -0.406 0.000 1.136 1153 Y CA 1.214 58.661 58.100 -1.088 0.000 1.147 1153 Y CB -0.363 37.523 38.460 -0.955 0.000 0.987 1153 Y HN -0.176 nan 8.280 nan 0.000 0.509 1154 V N 1.028 120.819 119.914 -0.204 0.000 2.287 1154 V HA -0.331 3.793 4.120 0.006 0.000 0.248 1154 V C 2.037 178.123 176.094 -0.014 0.000 1.053 1154 V CA 2.291 64.566 62.300 -0.042 0.000 1.027 1154 V CB -0.786 31.237 31.823 0.333 0.000 0.646 1154 V HN 0.399 nan 8.190 nan 0.000 0.447 1155 D N -0.145 120.318 120.400 0.104 0.000 2.149 1155 D HA -0.162 4.482 4.640 0.006 0.000 0.198 1155 D C 1.938 178.240 176.300 0.002 0.000 0.990 1155 D CA 1.321 55.420 54.000 0.164 0.000 0.839 1155 D CB -0.356 40.596 40.800 0.254 0.000 0.948 1155 D HN 0.410 nan 8.370 nan 0.000 0.460 1156 D N -0.315 119.997 120.400 -0.147 0.000 2.144 1156 D HA -0.079 4.564 4.640 0.006 0.000 0.200 1156 D C 2.257 178.304 176.300 -0.421 0.000 0.978 1156 D CA 0.291 54.176 54.000 -0.190 0.000 0.833 1156 D CB -0.082 40.656 40.800 -0.104 0.000 0.961 1156 D HN 0.043 nan 8.370 nan 0.000 0.470 1157 V N -0.200 119.268 119.914 -0.744 0.000 2.295 1157 V HA -0.231 3.893 4.120 0.006 0.000 0.246 1157 V C 2.083 177.449 176.094 -1.213 0.000 1.049 1157 V CA 1.466 63.024 62.300 -1.237 0.000 1.024 1157 V CB -0.658 30.081 31.823 -1.807 0.000 0.648 1157 V HN 0.306 nan 8.190 nan 0.000 0.447 1158 W N -0.693 120.287 121.300 -0.533 0.000 2.402 1158 W HA -0.092 4.571 4.660 0.005 0.000 0.286 1158 W C 2.233 178.662 176.519 -0.151 0.000 1.221 1158 W CA 0.682 57.898 57.345 -0.216 0.000 1.257 1158 W CB -0.438 29.031 29.460 0.015 0.000 1.120 1158 W HN 0.183 nan 8.180 nan 0.000 0.551 1159 L N 0.755 121.989 121.223 0.018 0.000 2.012 1159 L HA -0.223 4.120 4.340 0.006 0.000 0.210 1159 L C 2.415 179.258 176.870 -0.045 0.000 1.073 1159 L CA 2.162 57.014 54.840 0.021 0.000 0.748 1159 L CB -1.145 40.916 42.059 0.003 0.000 0.891 1159 L HN 0.141 nan 8.230 nan 0.000 0.431 1160 M N -1.705 117.761 119.600 -0.223 0.000 2.080 1160 M HA -0.279 4.205 4.480 0.006 0.000 0.260 1160 M C 2.092 178.302 176.300 -0.149 0.000 1.068 1160 M CA 2.130 57.296 55.300 -0.223 0.000 1.109 1160 M CB -0.241 32.096 32.600 -0.437 0.000 1.342 1160 M HN 0.245 nan 8.290 nan 0.000 0.405 1161 F N 0.916 120.665 119.950 -0.335 0.000 2.113 1161 F HA -0.117 4.415 4.527 0.007 0.000 0.297 1161 F C 2.311 177.864 175.800 -0.411 0.000 1.103 1161 F CA 1.066 58.686 58.000 -0.632 0.000 1.248 1161 F CB -1.645 36.802 39.000 -0.922 0.000 0.999 1161 F HN 0.280 nan 8.300 nan 0.000 0.475 1162 N N 0.586 119.409 118.700 0.206 0.000 2.166 1162 N HA -0.156 4.587 4.740 0.006 0.000 0.186 1162 N C 1.514 177.181 175.510 0.261 0.000 1.019 1162 N CA 0.948 54.224 53.050 0.377 0.000 0.856 1162 N CB -0.621 38.075 38.487 0.349 0.000 0.993 1162 N HN 0.237 nan 8.380 nan 0.000 0.426 1163 N N 1.189 119.992 118.700 0.171 0.000 2.069 1163 N HA -0.100 4.643 4.740 0.006 0.000 0.191 1163 N C 1.618 177.267 175.510 0.231 0.000 1.031 1163 N CA 1.371 54.523 53.050 0.170 0.000 0.852 1163 N CB -0.446 38.133 38.487 0.154 0.000 1.018 1163 N HN 0.256 nan 8.380 nan 0.000 0.423 1164 A N 0.229 123.170 122.820 0.201 0.000 1.929 1164 A HA -0.074 4.250 4.320 0.006 0.000 0.216 1164 A C 1.881 179.610 177.584 0.243 0.000 1.176 1164 A CA 0.687 52.865 52.037 0.234 0.000 0.628 1164 A CB -0.733 18.428 19.000 0.268 0.000 0.816 1164 A HN 0.323 nan 8.150 nan 0.000 0.444 1165 W N -0.536 120.824 121.300 0.100 0.000 2.402 1165 W HA -0.055 4.607 4.660 0.004 0.000 0.286 1165 W C 1.917 178.565 176.519 0.216 0.000 1.221 1165 W CA 0.993 58.325 57.345 -0.023 0.000 1.257 1165 W CB -0.957 28.431 29.460 -0.119 0.000 1.120 1165 W HN 0.409 nan 8.180 nan 0.000 0.551 1166 L N -0.477 120.986 121.223 0.400 0.000 2.023 1166 L HA -0.185 4.158 4.340 0.006 0.000 0.205 1166 L C 2.440 179.459 176.870 0.249 0.000 1.073 1166 L CA 1.943 56.952 54.840 0.281 0.000 0.745 1166 L CB -1.573 40.613 42.059 0.211 0.000 0.900 1166 L HN -0.023 nan 8.230 nan 0.000 0.435 1167 Y N 0.454 120.851 120.300 0.162 0.000 2.184 1167 Y HA -0.002 4.552 4.550 0.006 0.000 0.290 1167 Y C 1.131 177.132 175.900 0.168 0.000 1.129 1167 Y CA 0.840 59.014 58.100 0.123 0.000 1.144 1167 Y CB -0.083 38.448 38.460 0.118 0.000 0.995 1167 Y HN 0.257 nan 8.280 nan 0.000 0.513 1168 N N 1.889 120.726 118.700 0.228 0.000 2.530 1168 N HA 0.092 4.835 4.740 0.006 0.000 0.277 1168 N C -0.558 175.055 175.510 0.171 0.000 1.168 1168 N CA -0.377 52.775 53.050 0.170 0.000 0.979 1168 N CB 0.597 39.286 38.487 0.338 0.000 1.141 1168 N HN 0.146 nan 8.380 nan 0.000 0.459 1169 R N 0.881 121.386 120.500 0.007 0.000 2.694 1169 R HA 0.024 4.367 4.340 0.006 0.000 0.268 1169 R C 1.297 177.410 176.300 -0.312 0.000 1.061 1169 R CA -0.215 55.822 56.100 -0.105 0.000 1.133 1169 R CB 0.286 30.516 30.300 -0.117 0.000 1.020 1169 R HN 0.452 nan 8.270 nan 0.000 0.475 1170 K N 0.399 120.433 120.400 -0.611 0.000 2.211 1170 K HA -0.104 4.220 4.320 0.006 0.000 0.204 1170 K C 1.827 178.091 176.600 -0.561 0.000 1.047 1170 K CA 1.934 57.525 56.287 -1.161 0.000 0.935 1170 K CB -0.589 31.465 32.500 -0.742 0.000 0.728 1170 K HN 0.860 nan 8.250 nan 0.000 0.452 1171 T N -1.137 113.251 114.554 -0.278 0.000 3.100 1171 T HA 0.040 4.393 4.350 0.006 0.000 0.253 1171 T C 1.056 175.712 174.700 -0.074 0.000 1.118 1171 T CA 0.307 62.327 62.100 -0.135 0.000 1.058 1171 T CB -0.279 68.527 68.868 -0.103 0.000 0.953 1171 T HN 0.372 nan 8.240 nan 0.000 0.515 1172 S N 0.695 116.361 115.700 -0.057 0.000 2.617 1172 S HA 0.374 4.847 4.470 0.006 0.000 0.269 1172 S C 1.230 175.809 174.600 -0.035 0.000 1.292 1172 S CA -0.949 57.236 58.200 -0.025 0.000 1.010 1172 S CB 1.874 65.080 63.200 0.009 0.000 0.944 1172 S HN 0.386 nan 8.310 nan 0.000 0.536 1173 R N 0.616 121.026 120.500 -0.150 0.000 2.094 1173 R HA -0.103 4.241 4.340 0.006 0.000 0.239 1173 R C 1.758 177.771 176.300 -0.477 0.000 1.137 1173 R CA 2.053 57.907 56.100 -0.411 0.000 0.943 1173 R CB -0.911 29.084 30.300 -0.509 0.000 0.850 1173 R HN 0.640 nan 8.270 nan 0.000 0.433 1174 V N 0.197 119.982 119.914 -0.216 0.000 2.427 1174 V HA -0.223 3.900 4.120 0.006 0.000 0.248 1174 V C 1.980 178.208 176.094 0.223 0.000 1.051 1174 V CA 1.717 64.001 62.300 -0.026 0.000 1.048 1174 V CB -0.741 31.076 31.823 -0.010 0.000 0.666 1174 V HN 0.403 nan 8.190 nan 0.000 0.456 1175 Y N 1.335 121.705 120.300 0.117 0.000 2.145 1175 Y HA -0.247 4.307 4.550 0.005 0.000 0.286 1175 Y C 2.501 178.565 175.900 0.273 0.000 1.145 1175 Y CA 1.891 60.139 58.100 0.245 0.000 1.148 1175 Y CB -0.149 38.447 38.460 0.226 0.000 0.981 1175 Y HN 0.159 nan 8.280 nan 0.000 0.507 1176 K N -1.063 119.600 120.400 0.438 0.000 2.097 1176 K HA -0.140 4.184 4.320 0.006 0.000 0.205 1176 K C 1.866 178.697 176.600 0.385 0.000 1.050 1176 K CA 1.204 57.710 56.287 0.365 0.000 0.938 1176 K CB -0.339 32.306 32.500 0.241 0.000 0.718 1176 K HN 0.208 nan 8.250 nan 0.000 0.442 1177 F N 0.999 121.048 119.950 0.165 0.000 2.134 1177 F HA -0.250 4.279 4.527 0.003 0.000 0.299 1177 F C 2.694 178.473 175.800 -0.035 0.000 1.097 1177 F CA 0.171 58.240 58.000 0.116 0.000 1.264 1177 F CB -1.377 37.762 39.000 0.232 0.000 1.001 1177 F HN 0.145 nan 8.300 nan 0.000 0.479 1178 C N -0.308 119.074 119.300 0.136 0.000 2.413 1178 C HA -0.183 4.281 4.460 0.006 0.000 0.276 1178 C C 3.086 177.800 174.990 -0.461 0.000 1.236 1178 C CA 1.760 60.535 59.018 -0.405 0.000 1.735 1178 C CB -1.233 26.196 27.740 -0.518 0.000 2.031 1178 C HN 0.420 nan 8.230 nan 0.000 0.474 1179 S N 0.383 116.102 115.700 0.031 0.000 2.370 1179 S HA -0.189 4.284 4.470 0.006 0.000 0.226 1179 S C 1.841 176.454 174.600 0.022 0.000 1.033 1179 S CA 1.938 60.270 58.200 0.220 0.000 1.011 1179 S CB -0.403 62.995 63.200 0.329 0.000 0.852 1179 S HN 0.692 nan 8.310 nan 0.000 0.457 1180 K N 1.845 122.247 120.400 0.003 0.000 2.026 1180 K HA 0.060 4.383 4.320 0.006 0.000 0.208 1180 K C 1.803 178.318 176.600 -0.142 0.000 1.048 1180 K CA 1.293 57.562 56.287 -0.029 0.000 0.929 1180 K CB -0.714 31.789 32.500 0.004 0.000 0.713 1180 K HN 0.333 nan 8.250 nan 0.000 0.439 1181 L N 0.045 121.092 121.223 -0.292 0.000 2.083 1181 L HA -0.114 4.230 4.340 0.006 0.000 0.209 1181 L C 2.488 179.067 176.870 -0.485 0.000 1.083 1181 L CA 1.262 55.880 54.840 -0.370 0.000 0.752 1181 L CB -0.703 41.069 42.059 -0.478 0.000 0.899 1181 L HN 0.265 nan 8.230 nan 0.000 0.433 1182 A N -0.094 122.207 122.820 -0.864 0.000 1.930 1182 A HA -0.201 4.122 4.320 0.006 0.000 0.217 1182 A C 2.194 179.745 177.584 -0.054 0.000 1.175 1182 A CA 1.485 53.104 52.037 -0.697 0.000 0.627 1182 A CB -0.381 18.311 19.000 -0.514 0.000 0.815 1182 A HN 0.432 nan 8.150 nan 0.000 0.443 1183 E N -0.366 119.822 120.200 -0.020 0.000 2.058 1183 E HA -0.143 4.210 4.350 0.006 0.000 0.194 1183 E C 2.021 178.650 176.600 0.050 0.000 0.997 1183 E CA 1.419 57.852 56.400 0.054 0.000 0.801 1183 E CB -0.277 29.446 29.700 0.038 0.000 0.746 1183 E HN 0.408 nan 8.360 nan 0.000 0.450 1184 V N 1.009 120.936 119.914 0.022 0.000 2.295 1184 V HA -0.245 3.879 4.120 0.006 0.000 0.246 1184 V C 2.021 178.167 176.094 0.086 0.000 1.049 1184 V CA 1.713 64.036 62.300 0.040 0.000 1.024 1184 V CB -0.521 31.317 31.823 0.025 0.000 0.648 1184 V HN 0.231 nan 8.190 nan 0.000 0.447 1185 F N 1.304 121.234 119.950 -0.035 0.000 2.095 1185 F HA -0.206 4.324 4.527 0.005 0.000 0.298 1185 F C 2.415 178.245 175.800 0.050 0.000 1.104 1185 F CA 2.137 60.133 58.000 -0.006 0.000 1.232 1185 F CB -0.368 38.611 39.000 -0.036 0.000 0.987 1185 F HN 0.235 nan 8.300 nan 0.000 0.475 1186 E N -0.675 119.561 120.200 0.059 0.000 2.085 1186 E HA -0.265 4.088 4.350 0.006 0.000 0.194 1186 E C 2.210 178.782 176.600 -0.046 0.000 0.994 1186 E CA 1.702 58.132 56.400 0.049 0.000 0.801 1186 E CB -0.326 29.499 29.700 0.207 0.000 0.743 1186 E HN 0.404 nan 8.360 nan 0.000 0.453 1187 Q N 0.261 120.047 119.800 -0.023 0.000 2.050 1187 Q HA -0.152 4.191 4.340 0.006 0.000 0.202 1187 Q C 2.085 178.046 176.000 -0.064 0.000 0.980 1187 Q CA 1.248 57.036 55.803 -0.025 0.000 0.840 1187 Q CB -0.218 28.519 28.738 -0.001 0.000 0.898 1187 Q HN 0.366 nan 8.270 nan 0.000 0.424 1188 E N -0.203 119.936 120.200 -0.102 0.000 2.158 1188 E HA -0.008 4.346 4.350 0.006 0.000 0.191 1188 E C 1.923 178.423 176.600 -0.166 0.000 0.982 1188 E CA 0.576 56.915 56.400 -0.103 0.000 0.823 1188 E CB -0.226 29.441 29.700 -0.056 0.000 0.766 1188 E HN 0.357 nan 8.360 nan 0.000 0.468 1189 I N 1.687 122.054 120.570 -0.339 0.000 2.500 1189 I HA -0.168 4.006 4.170 0.006 0.000 0.252 1189 I C 1.822 177.844 176.117 -0.159 0.000 1.142 1189 I CA 1.007 62.093 61.300 -0.356 0.000 1.451 1189 I CB -0.128 37.393 38.000 -0.798 0.000 1.093 1189 I HN -0.088 nan 8.210 nan 0.000 0.430 1190 D N 0.886 121.216 120.400 -0.115 0.000 2.092 1190 D HA -0.142 4.502 4.640 0.006 0.000 0.193 1190 D C -0.598 175.689 176.300 -0.022 0.000 0.994 1190 D CA 1.825 55.800 54.000 -0.041 0.000 0.828 1190 D CB -0.868 39.920 40.800 -0.019 0.000 0.963 1190 D HN 0.255 nan 8.370 nan 0.000 0.450 1191 P HA -0.081 nan 4.420 nan 0.000 0.221 1191 P C 1.647 178.943 177.300 -0.008 0.000 1.150 1191 P CA 0.722 63.816 63.100 -0.011 0.000 0.800 1191 P CB 0.080 31.773 31.700 -0.012 0.000 0.787 1192 V N -0.017 119.883 119.914 -0.022 0.000 2.358 1192 V HA -0.207 3.916 4.120 0.006 0.000 0.246 1192 V C 2.699 178.793 176.094 -0.000 0.000 1.047 1192 V CA 1.623 63.912 62.300 -0.018 0.000 1.035 1192 V CB -1.081 30.719 31.823 -0.038 0.000 0.658 1192 V HN 0.028 nan 8.190 nan 0.000 0.452 1193 M N -0.455 119.147 119.600 0.003 0.000 2.175 1193 M HA -0.189 4.294 4.480 0.006 0.000 0.264 1193 M C 2.221 178.549 176.300 0.047 0.000 1.063 1193 M CA 1.652 56.970 55.300 0.030 0.000 1.119 1193 M CB -1.191 31.434 32.600 0.042 0.000 1.377 1193 M HN 0.486 nan 8.290 nan 0.000 0.415 1194 Q N 0.324 120.145 119.800 0.035 0.000 2.079 1194 Q HA -0.157 4.186 4.340 0.006 0.000 0.200 1194 Q C 2.086 178.116 176.000 0.049 0.000 0.974 1194 Q CA 2.416 58.243 55.803 0.041 0.000 0.840 1194 Q CB 0.050 28.804 28.738 0.027 0.000 0.898 1194 Q HN 0.580 nan 8.270 nan 0.000 0.430 1195 S N -0.106 115.619 115.700 0.042 0.000 2.402 1195 S HA -0.121 4.352 4.470 0.006 0.000 0.229 1195 S C 1.897 176.547 174.600 0.082 0.000 1.021 1195 S CA 0.970 59.199 58.200 0.048 0.000 0.974 1195 S CB -0.394 62.826 63.200 0.032 0.000 0.800 1195 S HN 0.451 nan 8.310 nan 0.000 0.484 1196 L N 1.296 122.581 121.223 0.104 0.000 2.131 1196 L HA 0.235 4.579 4.340 0.006 0.000 0.206 1196 L C 1.766 178.805 176.870 0.281 0.000 1.087 1196 L CA 0.492 55.456 54.840 0.207 0.000 0.767 1196 L CB -1.424 40.717 42.059 0.137 0.000 0.917 1196 L HN 0.673 nan 8.230 nan 0.000 0.441 1197 G N 0.000 108.915 108.800 0.192 0.000 5.446 1197 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 1197 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 1197 G CA 0.000 45.209 45.100 0.181 0.000 0.502 1197 G HN 0.000 nan 8.290 nan 0.000 0.925