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 2ioo_1_A DATA FIRST_RESID 1097 DATA SEQUENCE QKTYQGNYGF HLGFLQSGTA KSVMCTYSPP LNKLFCQLAK TCPVQLWVSA DATA SEQUENCE TPPAGSRVRA MAIYKKSQHM TEVVRRCPHH ERCSDGDGLA PPQHLIRVEG DATA SEQUENCE NLYPEYLEDR QTFRHSVVVP YEPPEAGSEY TTIHYKYMCN SSCMGGMNRR DATA SEQUENCE PILTIITLED SSGNLLGRDS FEVRVCACPG RDRRTEE 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 1097 Q HA 0.000 nan 4.340 nan 0.000 0.214 1097 Q C 0.000 176.030 176.000 0.050 0.000 1.003 1097 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 1097 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 1098 K N 2.018 122.448 120.400 0.051 0.000 2.436 1098 K HA 0.127 4.467 4.320 0.034 0.000 0.275 1098 K C 0.240 176.906 176.600 0.109 0.000 0.999 1098 K CA 0.439 56.769 56.287 0.071 0.000 0.980 1098 K CB 0.529 33.066 32.500 0.062 0.000 0.919 1098 K HN 0.786 nan 8.250 nan 0.000 0.484 1099 T N -0.999 113.634 114.554 0.131 0.000 2.847 1099 T HA 0.290 4.660 4.350 0.034 0.000 0.279 1099 T C -0.512 174.345 174.700 0.261 0.000 0.984 1099 T CA -0.509 61.699 62.100 0.180 0.000 0.988 1099 T CB 0.643 69.599 68.868 0.147 0.000 1.040 1099 T HN 0.504 nan 8.240 nan 0.000 0.528 1100 Y N 0.653 121.031 120.300 0.130 0.000 2.422 1100 Y HA 0.300 4.870 4.550 0.034 0.000 0.344 1100 Y C 1.106 177.113 175.900 0.177 0.000 1.097 1100 Y CA -1.036 57.136 58.100 0.121 0.000 1.307 1100 Y CB 0.796 39.316 38.460 0.099 0.000 1.102 1100 Y HN 0.805 nan 8.280 nan 0.000 0.520 1101 Q N 3.480 123.231 119.800 -0.082 0.000 2.170 1101 Q HA 0.089 4.449 4.340 0.034 0.000 0.203 1101 Q C 1.296 177.135 176.000 -0.268 0.000 0.976 1101 Q CA 1.215 56.987 55.803 -0.052 0.000 0.858 1101 Q CB 0.040 28.766 28.738 -0.018 0.000 0.907 1101 Q HN 0.994 nan 8.270 nan 0.000 0.433 1102 G N 0.984 109.299 108.800 -0.809 0.000 2.692 1102 G HA2 -0.373 3.607 3.960 0.034 0.000 0.248 1102 G HA3 -0.373 3.607 3.960 0.034 0.000 0.248 1102 G C -0.002 174.681 174.900 -0.362 0.000 1.340 1102 G CA 0.197 44.769 45.100 -0.880 0.000 0.896 1102 G HN 0.459 nan 8.290 nan 0.000 0.570 1103 N N -1.105 117.401 118.700 -0.324 0.000 2.453 1103 N HA -0.002 4.758 4.740 0.034 0.000 0.183 1103 N C 1.376 176.550 175.510 -0.560 0.000 1.041 1103 N CA 1.469 54.261 53.050 -0.430 0.000 0.900 1103 N CB -0.042 38.115 38.487 -0.551 0.000 0.961 1103 N HN 0.500 nan 8.380 nan 0.000 0.443 1104 Y N -0.371 119.902 120.300 -0.046 0.000 2.485 1104 Y HA 0.302 4.872 4.550 0.034 0.000 0.260 1104 Y C 1.423 177.358 175.900 0.059 0.000 1.173 1104 Y CA -0.420 57.678 58.100 -0.004 0.000 1.252 1104 Y CB 0.279 38.715 38.460 -0.039 0.000 1.123 1104 Y HN -0.053 nan 8.280 nan 0.000 0.524 1105 G N 1.118 109.989 108.800 0.118 0.000 2.323 1105 G HA2 -0.359 3.621 3.960 0.034 0.000 0.292 1105 G HA3 -0.359 3.621 3.960 0.034 0.000 0.292 1105 G C -0.101 174.972 174.900 0.289 0.000 1.040 1105 G CA -0.070 45.126 45.100 0.161 0.000 0.942 1105 G HN 0.345 nan 8.290 nan 0.000 0.506 1106 F N 3.533 123.556 119.950 0.122 0.000 2.467 1106 F HA 0.594 5.140 4.527 0.033 0.000 0.362 1106 F C 0.831 176.758 175.800 0.211 0.000 1.090 1106 F CA -0.095 57.981 58.000 0.127 0.000 1.202 1106 F CB 0.513 39.554 39.000 0.068 0.000 1.113 1106 F HN 0.539 nan 8.300 nan 0.000 0.541 1107 H N 5.330 123.995 119.070 -0.676 0.000 3.003 1107 H HA 0.436 5.012 4.556 0.034 0.000 0.327 1107 H C -1.756 173.282 175.328 -0.484 0.000 1.353 1107 H CA -1.214 54.514 56.048 -0.534 0.000 1.142 1107 H CB 0.654 30.288 29.762 -0.213 0.000 1.864 1107 H HN 0.641 nan 8.280 nan 0.000 0.529 1108 L N 0.585 121.677 121.223 -0.218 0.000 2.431 1108 L HA 0.725 5.085 4.340 0.034 0.000 0.260 1108 L C 0.817 177.651 176.870 -0.060 0.000 1.098 1108 L CA -0.556 54.198 54.840 -0.144 0.000 0.800 1108 L CB 1.561 43.599 42.059 -0.034 0.000 1.210 1108 L HN 0.886 nan 8.230 nan 0.000 0.465 1109 G N 0.045 108.758 108.800 -0.144 0.000 2.696 1109 G HA2 0.697 4.677 3.960 0.034 0.000 0.295 1109 G HA3 0.697 4.677 3.960 0.034 0.000 0.295 1109 G C -1.888 172.750 174.900 -0.436 0.000 1.398 1109 G CA -0.281 44.735 45.100 -0.140 0.000 0.920 1109 G HN 0.240 nan 8.290 nan 0.000 0.492 1110 F N 0.059 119.810 119.950 -0.331 0.000 2.565 1110 F HA 0.508 5.054 4.527 0.032 0.000 0.313 1110 F C 0.466 176.170 175.800 -0.159 0.000 1.091 1110 F CA -0.778 57.008 58.000 -0.357 0.000 0.915 1110 F CB 2.229 40.788 39.000 -0.735 0.000 1.208 1110 F HN 0.216 nan 8.300 nan 0.000 0.453 1111 L N 2.245 123.502 121.223 0.057 0.000 2.461 1111 L HA 0.132 4.493 4.340 0.034 0.000 0.272 1111 L C 0.398 177.346 176.870 0.131 0.000 1.197 1111 L CA -0.096 54.782 54.840 0.063 0.000 0.836 1111 L CB 0.463 42.553 42.059 0.052 0.000 1.105 1111 L HN 0.595 nan 8.230 nan 0.000 0.477 1112 Q N 1.729 121.591 119.800 0.103 0.000 2.293 1112 Q HA 0.198 4.558 4.340 0.034 0.000 0.263 1112 Q C -0.962 175.095 176.000 0.095 0.000 1.002 1112 Q CA -0.038 55.828 55.803 0.106 0.000 0.910 1112 Q CB 0.871 29.655 28.738 0.076 0.000 1.185 1112 Q HN 0.660 nan 8.270 nan 0.000 0.401 1113 S N 1.421 117.181 115.700 0.101 0.000 2.671 1113 S HA 0.792 5.282 4.470 0.034 0.000 0.299 1113 S C -0.317 174.311 174.600 0.047 0.000 1.116 1113 S CA -0.528 57.719 58.200 0.079 0.000 0.912 1113 S CB 1.845 65.107 63.200 0.103 0.000 1.130 1113 S HN 0.798 nan 8.310 nan 0.000 0.501 1114 G N 0.126 108.944 108.800 0.030 0.000 2.671 1114 G HA2 0.502 4.483 3.960 0.034 0.000 0.275 1114 G HA3 0.502 4.483 3.960 0.034 0.000 0.275 1114 G C 0.163 175.051 174.900 -0.019 0.000 1.368 1114 G CA -0.186 44.916 45.100 0.004 0.000 1.044 1114 G HN 0.740 nan 8.290 nan 0.000 0.543 1115 T N -2.769 111.761 114.554 -0.040 0.000 3.266 1115 T HA 0.594 4.964 4.350 0.034 0.000 0.278 1115 T C 0.690 175.358 174.700 -0.052 0.000 1.010 1115 T CA 0.386 62.443 62.100 -0.072 0.000 0.909 1115 T CB 0.176 68.981 68.868 -0.104 0.000 1.122 1115 T HN 0.846 nan 8.240 nan 0.000 0.536 1116 A N 1.062 123.866 122.820 -0.026 0.000 2.498 1116 A HA 0.577 4.917 4.320 0.034 0.000 0.239 1116 A C 1.834 179.409 177.584 -0.015 0.000 1.068 1116 A CA 0.200 52.228 52.037 -0.016 0.000 0.766 1116 A CB -0.027 18.972 19.000 -0.001 0.000 1.003 1116 A HN 0.698 nan 8.150 nan 0.000 0.497 1117 K N 1.216 121.608 120.400 -0.014 0.000 2.160 1117 K HA -0.170 4.170 4.320 0.034 0.000 0.206 1117 K C 1.790 178.392 176.600 0.003 0.000 1.047 1117 K CA 2.557 58.838 56.287 -0.010 0.000 0.930 1117 K CB -0.997 nan 32.500 nan 0.000 0.720 1117 K HN 1.602 nan 8.250 nan 0.000 0.450 1118 S N -0.704 115.002 115.700 0.009 0.000 2.577 1118 S HA 0.247 4.737 4.470 0.034 0.000 0.219 1118 S C 0.656 175.273 174.600 0.029 0.000 0.962 1118 S CA 0.193 58.404 58.200 0.020 0.000 0.921 1118 S CB -0.328 62.883 63.200 0.019 0.000 0.789 1118 S HN 0.366 nan 8.310 nan 0.000 0.497 1119 V N 2.539 122.470 119.914 0.027 0.000 2.655 1119 V HA 0.248 4.388 4.120 0.034 0.000 0.300 1119 V C 0.945 177.073 176.094 0.057 0.000 1.044 1119 V CA 0.104 62.428 62.300 0.041 0.000 1.095 1119 V CB 0.608 32.453 31.823 0.036 0.000 0.952 1119 V HN 0.624 nan 8.190 nan 0.000 0.485 1120 M N 5.178 124.822 119.600 0.073 0.000 2.516 1120 M HA 0.250 4.751 4.480 0.034 0.000 0.259 1120 M C 0.454 176.824 176.300 0.117 0.000 1.146 1120 M CA 0.435 55.788 55.300 0.088 0.000 1.122 1120 M CB 0.528 33.180 32.600 0.086 0.000 1.341 1120 M HN 0.620 nan 8.290 nan 0.000 0.478 1121 C N 0.746 120.122 119.300 0.126 0.000 2.705 1121 C HA 0.632 5.112 4.460 0.034 0.000 0.369 1121 C C -0.608 174.479 174.990 0.161 0.000 1.069 1121 C CA -0.318 58.796 59.018 0.161 0.000 1.260 1121 C CB 1.156 29.004 27.740 0.180 0.000 1.764 1121 C HN 0.355 nan 8.230 nan 0.000 0.469 1122 T N 4.706 119.368 114.554 0.181 0.000 2.971 1122 T HA 0.546 4.916 4.350 0.034 0.000 0.304 1122 T C -1.639 173.191 174.700 0.218 0.000 1.038 1122 T CA -0.185 62.017 62.100 0.170 0.000 1.007 1122 T CB 1.102 70.027 68.868 0.094 0.000 1.055 1122 T HN 0.742 nan 8.240 nan 0.000 0.451 1123 Y N 3.568 123.872 120.300 0.006 0.000 2.361 1123 Y HA 0.651 5.220 4.550 0.033 0.000 0.332 1123 Y C 0.041 175.915 175.900 -0.044 0.000 1.101 1123 Y CA -0.613 57.397 58.100 -0.149 0.000 1.137 1123 Y CB 1.641 39.836 38.460 -0.442 0.000 1.207 1123 Y HN 0.560 nan 8.280 nan 0.000 0.463 1124 S N 7.901 123.165 115.700 -0.726 0.000 2.461 1124 S HA 0.382 4.872 4.470 0.034 0.000 0.322 1124 S C -2.142 171.936 174.600 -0.869 0.000 1.063 1124 S CA -1.731 56.153 58.200 -0.528 0.000 1.120 1124 S CB 0.964 64.091 63.200 -0.122 0.000 0.968 1124 S HN 0.645 nan 8.310 nan 0.000 0.467 1125 P HA -0.057 nan 4.420 nan 0.000 0.215 1125 P C -1.353 175.848 177.300 -0.165 0.000 1.157 1125 P CA 1.050 63.996 63.100 -0.257 0.000 0.868 1125 P CB -0.580 31.108 31.700 -0.020 0.000 0.788 1126 P HA -0.086 nan 4.420 nan 0.000 0.218 1126 P C 1.303 178.559 177.300 -0.075 0.000 1.149 1126 P CA 1.414 64.468 63.100 -0.076 0.000 0.817 1126 P CB -0.274 31.390 31.700 -0.060 0.000 0.785 1127 L N -1.704 119.451 121.223 -0.113 0.000 2.554 1127 L HA 0.155 4.516 4.340 0.034 0.000 0.225 1127 L C 0.645 177.450 176.870 -0.107 0.000 1.104 1127 L CA 0.106 54.898 54.840 -0.078 0.000 0.866 1127 L CB -1.038 41.005 42.059 -0.027 0.000 1.047 1127 L HN 0.015 nan 8.230 nan 0.000 0.468 1128 N N 1.797 120.375 118.700 -0.204 0.000 2.714 1128 N HA -0.259 4.502 4.740 0.034 0.000 0.253 1128 N C -0.229 175.245 175.510 -0.060 0.000 1.024 1128 N CA 0.779 53.774 53.050 -0.092 0.000 0.726 1128 N CB -0.737 37.808 38.487 0.097 0.000 0.908 1128 N HN 0.458 nan 8.380 nan 0.000 0.542 1129 K N 0.595 120.804 120.400 -0.318 0.000 2.468 1129 K HA 0.539 4.879 4.320 0.034 0.000 0.252 1129 K C -1.346 175.038 176.600 -0.360 0.000 0.932 1129 K CA -1.014 55.114 56.287 -0.265 0.000 0.794 1129 K CB 0.909 33.196 32.500 -0.355 0.000 1.241 1129 K HN 0.125 nan 8.250 nan 0.000 0.428 1130 L N 4.705 125.785 121.223 -0.239 0.000 2.289 1130 L HA 0.521 4.882 4.340 0.034 0.000 0.285 1130 L C -1.709 174.951 176.870 -0.349 0.000 1.049 1130 L CA 0.118 54.848 54.840 -0.184 0.000 0.804 1130 L CB 0.489 42.497 42.059 -0.085 0.000 1.195 1130 L HN 0.532 nan 8.230 nan 0.000 0.428 1131 F N 5.128 125.061 119.950 -0.030 0.000 2.426 1131 F HA 0.594 5.143 4.527 0.036 0.000 0.348 1131 F C 0.248 176.058 175.800 0.017 0.000 1.124 1131 F CA -0.391 57.596 58.000 -0.021 0.000 1.008 1131 F CB 1.299 40.281 39.000 -0.029 0.000 1.139 1131 F HN 0.738 nan 8.300 nan 0.000 0.452 1132 C N 1.011 120.398 119.300 0.145 0.000 3.241 1132 C HA 0.689 5.169 4.460 0.034 0.000 0.312 1132 C C -0.812 174.252 174.990 0.124 0.000 1.350 1132 C CA -1.100 58.005 59.018 0.146 0.000 1.415 1132 C CB 1.340 29.181 27.740 0.169 0.000 1.770 1132 C HN 0.825 nan 8.230 nan 0.000 0.466 1133 Q N 0.613 120.491 119.800 0.130 0.000 2.260 1133 Q HA 0.516 4.877 4.340 0.034 0.000 0.238 1133 Q C -0.362 175.710 176.000 0.120 0.000 0.948 1133 Q CA -0.686 55.183 55.803 0.111 0.000 0.895 1133 Q CB 1.212 30.009 28.738 0.098 0.000 1.218 1133 Q HN 0.704 nan 8.270 nan 0.000 0.470 1134 L N 1.638 122.919 121.223 0.097 0.000 2.540 1134 L HA 0.049 4.409 4.340 0.034 0.000 0.276 1134 L C 0.424 177.346 176.870 0.088 0.000 1.212 1134 L CA 1.640 56.529 54.840 0.083 0.000 0.893 1134 L CB -0.105 41.982 42.059 0.047 0.000 1.138 1134 L HN 0.874 nan 8.230 nan 0.000 0.491 1135 A N 2.589 125.468 122.820 0.100 0.000 2.945 1135 A HA -0.217 4.123 4.320 0.034 0.000 0.263 1135 A C 0.676 178.324 177.584 0.107 0.000 1.293 1135 A CA 1.326 53.417 52.037 0.089 0.000 0.944 1135 A CB -2.094 16.936 19.000 0.050 0.000 1.093 1135 A HN 0.628 nan 8.150 nan 0.000 0.786 1136 K N 1.215 121.699 120.400 0.139 0.000 2.234 1136 K HA 0.399 4.739 4.320 0.034 0.000 0.282 1136 K C 0.293 177.000 176.600 0.178 0.000 1.039 1136 K CA -0.008 56.362 56.287 0.139 0.000 0.928 1136 K CB 0.661 33.243 32.500 0.137 0.000 1.039 1136 K HN 0.344 nan 8.250 nan 0.000 0.470 1137 T N 2.259 116.905 114.554 0.153 0.000 2.928 1137 T HA 0.052 4.422 4.350 0.034 0.000 0.305 1137 T C -0.057 174.780 174.700 0.230 0.000 1.035 1137 T CA 0.159 62.370 62.100 0.186 0.000 1.145 1137 T CB -0.050 68.909 68.868 0.150 0.000 0.963 1137 T HN 0.495 nan 8.240 nan 0.000 0.545 1138 C N 7.537 126.998 119.300 0.269 0.000 2.344 1138 C HA 0.420 4.900 4.460 0.034 0.000 0.326 1138 C C -2.198 172.885 174.990 0.156 0.000 1.201 1138 C CA -1.809 57.370 59.018 0.269 0.000 1.410 1138 C CB 0.819 28.797 27.740 0.397 0.000 2.070 1138 C HN 0.628 nan 8.230 nan 0.000 0.445 1139 P HA 0.249 nan 4.420 nan 0.000 0.282 1139 P C -0.694 176.411 177.300 -0.324 0.000 1.274 1139 P CA 0.330 63.272 63.100 -0.264 0.000 0.770 1139 P CB 1.121 32.691 31.700 -0.217 0.000 0.867 1140 V N 5.177 124.866 119.914 -0.375 0.000 2.459 1140 V HA 0.250 4.390 4.120 0.034 0.000 0.295 1140 V C 0.527 176.370 176.094 -0.418 0.000 1.029 1140 V CA -0.557 61.405 62.300 -0.564 0.000 0.874 1140 V CB 1.570 33.263 31.823 -0.216 0.000 0.985 1140 V HN 0.476 nan 8.190 nan 0.000 0.438 1141 Q N 4.414 123.918 119.800 -0.494 0.000 2.243 1141 Q HA 0.649 5.009 4.340 0.034 0.000 0.252 1141 Q C -1.188 174.734 176.000 -0.131 0.000 0.909 1141 Q CA -0.475 55.150 55.803 -0.297 0.000 0.922 1141 Q CB 2.103 30.608 28.738 -0.388 0.000 1.215 1141 Q HN 0.578 nan 8.270 nan 0.000 0.427 1142 L N 2.316 123.494 121.223 -0.075 0.000 2.305 1142 L HA 0.492 4.852 4.340 0.034 0.000 0.284 1142 L C -1.149 175.683 176.870 -0.062 0.000 1.013 1142 L CA -0.661 54.200 54.840 0.036 0.000 0.819 1142 L CB 0.662 42.895 42.059 0.290 0.000 1.227 1142 L HN 0.542 nan 8.230 nan 0.000 0.417 1143 W N 3.638 124.744 121.300 -0.322 0.000 2.632 1143 W HA 0.667 5.346 4.660 0.033 0.000 0.328 1143 W C -0.434 175.965 176.519 -0.201 0.000 1.044 1143 W CA -0.701 56.451 57.345 -0.321 0.000 1.225 1143 W CB 2.009 31.012 29.460 -0.761 0.000 1.396 1143 W HN 0.192 nan 8.180 nan 0.000 0.499 1144 V N -0.043 120.007 119.914 0.226 0.000 3.007 1144 V HA 0.646 4.786 4.120 0.034 0.000 0.311 1144 V C 0.334 176.575 176.094 0.246 0.000 1.120 1144 V CA -0.764 61.685 62.300 0.247 0.000 0.980 1144 V CB 1.659 33.608 31.823 0.210 0.000 1.033 1144 V HN 0.614 nan 8.190 nan 0.000 0.429 1145 S N 0.625 116.463 115.700 0.230 0.000 2.517 1145 S HA 0.713 5.203 4.470 0.034 0.000 0.214 1145 S C 0.596 175.290 174.600 0.157 0.000 0.991 1145 S CA 0.356 58.668 58.200 0.186 0.000 0.906 1145 S CB 0.236 63.524 63.200 0.148 0.000 0.789 1145 S HN 2.065 nan 8.310 nan 0.000 0.513 1146 A N 0.854 123.791 122.820 0.195 0.000 2.574 1146 A HA 0.649 4.989 4.320 0.034 0.000 0.297 1146 A C -0.407 177.314 177.584 0.228 0.000 1.062 1146 A CA -0.713 51.447 52.037 0.205 0.000 0.686 1146 A CB 0.727 19.853 19.000 0.211 0.000 1.285 1146 A HN 0.115 nan 8.150 nan 0.000 0.403 1147 T N 4.137 118.779 114.554 0.147 0.000 2.853 1147 T HA 0.407 4.777 4.350 0.034 0.000 0.298 1147 T C -2.238 172.387 174.700 -0.124 0.000 0.978 1147 T CA 0.120 62.252 62.100 0.053 0.000 1.152 1147 T CB 0.093 68.999 68.868 0.063 0.000 0.914 1147 T HN 0.441 nan 8.240 nan 0.000 0.539 1148 P HA 0.283 nan 4.420 nan 0.000 0.274 1148 P C -2.370 174.663 177.300 -0.444 0.000 1.246 1148 P CA -1.409 61.134 63.100 -0.929 0.000 0.795 1148 P CB -0.287 30.820 31.700 -0.989 0.000 1.006 1149 P HA 0.112 nan 4.420 nan 0.000 0.270 1149 P C -0.608 176.626 177.300 -0.109 0.000 1.223 1149 P CA -0.006 63.001 63.100 -0.155 0.000 0.785 1149 P CB 0.183 31.821 31.700 -0.103 0.000 0.923 1150 A N 1.765 124.552 122.820 -0.054 0.000 2.483 1150 A HA 0.433 4.774 4.320 0.034 0.000 0.238 1150 A C 1.426 178.985 177.584 -0.042 0.000 1.070 1150 A CA 0.619 52.635 52.037 -0.035 0.000 0.770 1150 A CB -1.294 17.688 19.000 -0.029 0.000 1.008 1150 A HN 0.895 nan 8.150 nan 0.000 0.497 1151 G N 1.187 109.965 108.800 -0.036 0.000 2.143 1151 G HA2 -0.194 3.786 3.960 0.034 0.000 0.249 1151 G HA3 -0.194 3.786 3.960 0.034 0.000 0.249 1151 G C 0.469 175.345 174.900 -0.041 0.000 0.981 1151 G CA 0.397 45.471 45.100 -0.044 0.000 0.665 1151 G HN 1.105 nan 8.290 nan 0.000 0.528 1152 S N -0.333 115.347 115.700 -0.034 0.000 2.593 1152 S HA 0.694 5.184 4.470 0.034 0.000 0.269 1152 S C 0.709 175.313 174.600 0.006 0.000 1.334 1152 S CA 0.004 58.168 58.200 -0.061 0.000 1.015 1152 S CB 1.032 64.130 63.200 -0.171 0.000 0.912 1152 S HN 0.598 nan 8.310 nan 0.000 0.541 1153 R N 0.222 120.707 120.500 -0.025 0.000 2.837 1153 R HA 0.700 5.060 4.340 0.034 0.000 0.271 1153 R C -1.643 174.655 176.300 -0.004 0.000 0.993 1153 R CA -0.773 55.329 56.100 0.004 0.000 0.931 1153 R CB 1.607 31.897 30.300 -0.017 0.000 1.206 1153 R HN 0.362 nan 8.270 nan 0.000 0.474 1154 V N 1.788 121.727 119.914 0.041 0.000 2.407 1154 V HA 0.473 4.614 4.120 0.034 0.000 0.291 1154 V C -0.345 175.795 176.094 0.076 0.000 1.018 1154 V CA -0.754 61.583 62.300 0.061 0.000 0.842 1154 V CB 1.455 33.371 31.823 0.156 0.000 0.996 1154 V HN 0.586 nan 8.190 nan 0.000 0.426 1155 R N 3.304 123.836 120.500 0.054 0.000 2.532 1155 R HA 0.837 5.198 4.340 0.034 0.000 0.295 1155 R C -0.614 175.722 176.300 0.060 0.000 0.968 1155 R CA -0.366 55.764 56.100 0.050 0.000 0.916 1155 R CB 1.783 32.091 30.300 0.014 0.000 1.124 1155 R HN 0.811 nan 8.270 nan 0.000 0.463 1156 A N 5.201 128.041 122.820 0.032 0.000 2.343 1156 A HA 0.631 4.971 4.320 0.034 0.000 0.316 1156 A C -0.991 176.551 177.584 -0.069 0.000 1.104 1156 A CA -0.765 51.224 52.037 -0.079 0.000 0.768 1156 A CB 1.458 20.279 19.000 -0.299 0.000 1.213 1156 A HN 0.819 nan 8.150 nan 0.000 0.456 1157 M N 2.544 122.090 119.600 -0.091 0.000 2.421 1157 M HA 0.682 5.182 4.480 0.034 0.000 0.287 1157 M C -1.367 174.870 176.300 -0.106 0.000 1.183 1157 M CA -0.494 54.764 55.300 -0.071 0.000 0.916 1157 M CB 2.025 34.597 32.600 -0.048 0.000 1.701 1157 M HN 0.962 nan 8.290 nan 0.000 0.470 1158 A N 4.901 127.659 122.820 -0.103 0.000 2.317 1158 A HA 0.875 5.215 4.320 0.034 0.000 0.327 1158 A C -0.900 176.568 177.584 -0.194 0.000 1.178 1158 A CA -0.750 51.203 52.037 -0.141 0.000 0.817 1158 A CB 0.612 19.548 19.000 -0.106 0.000 1.189 1158 A HN 0.933 nan 8.150 nan 0.000 0.489 1159 I N -1.844 118.599 120.570 -0.211 0.000 2.865 1159 I HA 0.629 4.820 4.170 0.034 0.000 0.302 1159 I C -1.394 174.589 176.117 -0.224 0.000 1.140 1159 I CA -1.106 60.071 61.300 -0.205 0.000 1.021 1159 I CB 1.581 39.530 38.000 -0.085 0.000 1.233 1159 I HN 0.527 nan 8.210 nan 0.000 0.427 1160 Y N 2.708 123.009 120.300 0.000 0.000 2.411 1160 Y HA 0.189 4.746 4.550 0.012 0.000 0.333 1160 Y C 1.493 177.406 175.900 0.022 0.000 1.186 1160 Y CA -0.020 58.092 58.100 0.020 0.000 1.381 1160 Y CB 0.995 39.496 38.460 0.069 0.000 1.273 1160 Y HN 0.660 nan 8.280 nan 0.000 0.546 1161 K N 2.273 122.785 120.400 0.188 0.000 2.062 1161 K HA -0.103 4.237 4.320 0.034 0.000 0.205 1161 K C 0.453 177.114 176.600 0.100 0.000 1.051 1161 K CA 0.787 57.134 56.287 0.100 0.000 0.941 1161 K CB 0.044 32.582 32.500 0.063 0.000 0.719 1161 K HN 0.561 nan 8.250 nan 0.000 0.440 1162 K N 1.035 121.518 120.400 0.139 0.000 2.368 1162 K HA -0.025 4.316 4.320 0.034 0.000 0.282 1162 K C 0.857 177.468 176.600 0.018 0.000 1.035 1162 K CA 0.007 56.337 56.287 0.071 0.000 0.973 1162 K CB 1.266 33.817 32.500 0.085 0.000 0.957 1162 K HN 0.034 nan 8.250 nan 0.000 0.474 1163 S N 3.371 119.058 115.700 -0.022 0.000 2.381 1163 S HA -0.288 4.202 4.470 0.034 0.000 0.230 1163 S C 1.662 176.211 174.600 -0.086 0.000 1.052 1163 S CA 2.245 60.423 58.200 -0.037 0.000 1.068 1163 S CB -0.232 62.944 63.200 -0.041 0.000 0.918 1163 S HN 0.827 nan 8.310 nan 0.000 0.448 1164 Q N -1.324 118.351 119.800 -0.208 0.000 2.437 1164 Q HA -0.085 4.275 4.340 0.034 0.000 0.210 1164 Q C 1.047 176.843 176.000 -0.341 0.000 0.972 1164 Q CA 1.784 57.403 55.803 -0.307 0.000 0.903 1164 Q CB -0.467 28.014 28.738 -0.428 0.000 0.967 1164 Q HN 0.824 nan 8.270 nan 0.000 0.486 1165 H N -1.074 117.978 119.070 -0.030 0.000 3.046 1165 H HA 0.266 4.843 4.556 0.035 0.000 0.262 1165 H C 1.524 176.909 175.328 0.094 0.000 1.044 1165 H CA -0.058 55.951 56.048 -0.065 0.000 1.209 1165 H CB 0.396 29.995 29.762 -0.272 0.000 1.507 1165 H HN 0.102 nan 8.280 nan 0.000 0.507 1166 M N 1.344 121.056 119.600 0.186 0.000 2.260 1166 M HA -0.168 4.332 4.480 0.034 0.000 0.261 1166 M C 1.878 178.261 176.300 0.139 0.000 1.066 1166 M CA 1.860 57.263 55.300 0.172 0.000 1.082 1166 M CB 0.033 32.685 32.600 0.087 0.000 1.388 1166 M HN 0.387 nan 8.290 nan 0.000 0.419 1167 T N -2.833 111.787 114.554 0.111 0.000 3.088 1167 T HA 0.009 4.380 4.350 0.034 0.000 0.259 1167 T C 0.640 175.405 174.700 0.109 0.000 1.122 1167 T CA 0.036 62.187 62.100 0.085 0.000 1.095 1167 T CB -0.250 68.652 68.868 0.056 0.000 0.930 1167 T HN 0.485 nan 8.240 nan 0.000 0.508 1168 E N 1.549 121.853 120.200 0.173 0.000 2.259 1168 E HA 0.331 4.701 4.350 0.034 0.000 0.281 1168 E C -0.689 176.032 176.600 0.203 0.000 1.037 1168 E CA -0.555 55.959 56.400 0.189 0.000 0.854 1168 E CB 1.007 30.828 29.700 0.202 0.000 1.051 1168 E HN 0.108 nan 8.360 nan 0.000 0.409 1169 V N 4.967 124.934 119.914 0.088 0.000 2.585 1169 V HA -0.035 4.106 4.120 0.034 0.000 0.296 1169 V C 0.153 176.221 176.094 -0.043 0.000 1.035 1169 V CA -0.194 62.089 62.300 -0.028 0.000 1.084 1169 V CB 1.114 32.876 31.823 -0.101 0.000 0.953 1169 V HN 0.464 nan 8.190 nan 0.000 0.483 1170 V N 7.734 127.529 119.914 -0.197 0.000 2.427 1170 V HA 0.404 4.545 4.120 0.034 0.000 0.268 1170 V C 0.462 176.474 176.094 -0.137 0.000 1.046 1170 V CA -0.186 61.959 62.300 -0.257 0.000 0.970 1170 V CB 0.232 31.785 31.823 -0.451 0.000 1.001 1170 V HN 1.038 nan 8.190 nan 0.000 0.476 1171 R N 3.891 124.383 120.500 -0.014 0.000 2.836 1171 R HA 0.686 5.046 4.340 0.034 0.000 0.269 1171 R C -0.698 175.672 176.300 0.117 0.000 1.010 1171 R CA -1.216 54.929 56.100 0.076 0.000 0.930 1171 R CB 1.807 32.164 30.300 0.096 0.000 1.218 1171 R HN 0.454 nan 8.270 nan 0.000 0.473 1172 R N 0.416 121.004 120.500 0.145 0.000 2.734 1172 R HA 0.085 4.445 4.340 0.034 0.000 0.266 1172 R C 0.484 176.878 176.300 0.156 0.000 1.044 1172 R CA -0.055 56.135 56.100 0.151 0.000 1.128 1172 R CB 0.046 30.433 30.300 0.146 0.000 1.010 1172 R HN 0.798 nan 8.270 nan 0.000 0.461 1173 C N 1.225 120.638 119.300 0.188 0.000 2.705 1173 C HA 0.202 4.682 4.460 0.034 0.000 0.382 1173 C C -1.134 173.941 174.990 0.141 0.000 1.322 1173 C CA -1.607 57.508 59.018 0.162 0.000 2.290 1173 C CB 0.520 28.370 27.740 0.183 0.000 2.650 1173 C HN 0.609 nan 8.230 nan 0.000 0.695 1174 P HA -0.179 nan 4.420 nan 0.000 0.216 1174 P C 1.530 178.878 177.300 0.079 0.000 1.153 1174 P CA 2.246 65.397 63.100 0.084 0.000 0.858 1174 P CB -0.292 31.449 31.700 0.069 0.000 0.789 1175 H N -0.895 118.164 119.070 -0.019 0.000 2.265 1175 H HA -0.192 4.381 4.556 0.030 0.000 0.295 1175 H C 1.902 177.179 175.328 -0.084 0.000 1.084 1175 H CA 2.107 58.102 56.048 -0.088 0.000 1.261 1175 H CB -0.997 28.652 29.762 -0.188 0.000 1.360 1175 H HN 0.259 nan 8.280 nan 0.000 0.487 1176 H N -0.680 118.317 119.070 -0.121 0.000 2.423 1176 H HA -0.044 4.528 4.556 0.027 0.000 0.297 1176 H C 2.292 177.562 175.328 -0.097 0.000 1.075 1176 H CA 1.001 56.952 56.048 -0.162 0.000 1.342 1176 H CB 0.136 29.894 29.762 -0.007 0.000 1.395 1176 H HN 0.562 nan 8.280 nan 0.000 0.530 1177 E N 1.200 121.447 120.200 0.077 0.000 2.204 1177 E HA -0.165 4.205 4.350 0.034 0.000 0.195 1177 E C 1.367 177.968 176.600 0.001 0.000 0.990 1177 E CA 0.795 57.225 56.400 0.049 0.000 0.821 1177 E CB 0.177 29.914 29.700 0.063 0.000 0.750 1177 E HN 0.460 nan 8.360 nan 0.000 0.477 1178 R N -0.290 120.188 120.500 -0.036 0.000 2.334 1178 R HA 0.081 4.442 4.340 0.034 0.000 0.216 1178 R C 2.135 178.387 176.300 -0.080 0.000 0.905 1178 R CA 0.422 56.494 56.100 -0.047 0.000 1.064 1178 R CB 0.089 30.370 30.300 -0.030 0.000 1.046 1178 R HN 0.340 nan 8.270 nan 0.000 0.508 1179 C N -0.710 118.519 119.300 -0.119 0.000 2.539 1179 C HA 0.187 4.667 4.460 0.034 0.000 0.271 1179 C C 0.783 175.745 174.990 -0.047 0.000 1.412 1179 C CA -0.604 58.345 59.018 -0.114 0.000 1.729 1179 C CB -0.802 26.854 27.740 -0.140 0.000 1.739 1179 C HN 0.361 nan 8.230 nan 0.000 0.570 1180 S N 1.926 117.604 115.700 -0.036 0.000 3.706 1180 S HA -0.153 4.337 4.470 0.034 0.000 0.363 1180 S C -0.087 174.499 174.600 -0.022 0.000 0.999 1180 S CA 1.161 59.345 58.200 -0.028 0.000 1.143 1180 S CB -1.765 61.421 63.200 -0.023 0.000 0.902 1180 S HN 1.020 nan 8.310 nan 0.000 0.476 1181 D N -0.304 120.084 120.400 -0.021 0.000 2.525 1181 D HA 0.396 5.057 4.640 0.034 0.000 0.229 1181 D C 0.854 177.133 176.300 -0.034 0.000 1.202 1181 D CA 0.207 54.197 54.000 -0.017 0.000 0.828 1181 D CB -0.298 40.502 40.800 -0.000 0.000 1.008 1181 D HN 0.523 nan 8.370 nan 0.000 0.493 1182 G N 0.773 109.543 108.800 -0.050 0.000 2.544 1182 G HA2 0.258 4.238 3.960 0.034 0.000 0.242 1182 G HA3 0.258 4.238 3.960 0.034 0.000 0.242 1182 G C 0.397 175.255 174.900 -0.070 0.000 1.247 1182 G CA -0.390 44.664 45.100 -0.078 0.000 0.840 1182 G HN 0.222 nan 8.290 nan 0.000 0.578 1183 D N -1.136 119.210 120.400 -0.090 0.000 2.402 1183 D HA 0.217 4.877 4.640 0.034 0.000 0.216 1183 D C 1.555 177.812 176.300 -0.072 0.000 1.128 1183 D CA 0.343 54.302 54.000 -0.068 0.000 0.833 1183 D CB -0.004 40.761 40.800 -0.057 0.000 0.971 1183 D HN 0.979 nan 8.370 nan 0.000 0.503 1184 G N 0.328 109.075 108.800 -0.088 0.000 2.179 1184 G HA2 -0.324 3.656 3.960 0.034 0.000 0.260 1184 G HA3 -0.324 3.656 3.960 0.034 0.000 0.260 1184 G C 0.781 175.628 174.900 -0.089 0.000 0.977 1184 G CA 0.700 45.754 45.100 -0.078 0.000 0.641 1184 G HN 0.434 nan 8.290 nan 0.000 0.533 1185 L N -0.632 120.517 121.223 -0.124 0.000 2.586 1185 L HA 0.597 4.957 4.340 0.034 0.000 0.204 1185 L C 1.708 178.365 176.870 -0.355 0.000 1.053 1185 L CA 0.583 55.357 54.840 -0.109 0.000 0.856 1185 L CB -0.188 41.884 42.059 0.022 0.000 1.192 1185 L HN 0.359 nan 8.230 nan 0.000 0.484 1186 A N 1.172 123.590 122.820 -0.670 0.000 2.328 1186 A HA 0.535 4.875 4.320 0.034 0.000 0.284 1186 A C -2.360 174.798 177.584 -0.710 0.000 1.160 1186 A CA -1.127 50.118 52.037 -1.320 0.000 0.818 1186 A CB -0.273 17.965 19.000 -1.270 0.000 1.087 1186 A HN -0.063 nan 8.150 nan 0.000 0.504 1187 P HA 0.123 nan 4.420 nan 0.000 0.268 1187 P C -1.752 175.405 177.300 -0.238 0.000 1.205 1187 P CA -1.077 61.795 63.100 -0.381 0.000 0.771 1187 P CB 0.404 31.872 31.700 -0.387 0.000 0.858 1188 P HA -0.181 nan 4.420 nan 0.000 0.221 1188 P C 0.650 177.962 177.300 0.019 0.000 1.145 1188 P CA 1.544 64.613 63.100 -0.051 0.000 0.795 1188 P CB 0.206 31.886 31.700 -0.033 0.000 0.775 1189 Q N -1.570 118.263 119.800 0.056 0.000 2.389 1189 Q HA -0.003 4.358 4.340 0.034 0.000 0.204 1189 Q C 0.414 176.511 176.000 0.162 0.000 0.944 1189 Q CA 0.479 56.357 55.803 0.125 0.000 0.908 1189 Q CB -0.857 27.975 28.738 0.156 0.000 1.002 1189 Q HN 0.467 nan 8.270 nan 0.000 0.493 1190 H N 0.231 119.242 119.070 -0.098 0.000 2.848 1190 H HA 0.010 4.589 4.556 0.039 0.000 0.317 1190 H C 0.715 176.083 175.328 0.067 0.000 1.046 1190 H CA -0.302 55.743 56.048 -0.004 0.000 1.470 1190 H CB 0.789 30.526 29.762 -0.041 0.000 1.483 1190 H HN 0.057 nan 8.280 nan 0.000 0.548 1191 L N 3.924 125.256 121.223 0.182 0.000 2.044 1191 L HA 0.036 4.397 4.340 0.034 0.000 0.205 1191 L C 0.099 177.028 176.870 0.098 0.000 1.075 1191 L CA 1.445 56.365 54.840 0.134 0.000 0.747 1191 L CB 0.112 42.245 42.059 0.123 0.000 0.903 1191 L HN 0.418 nan 8.230 nan 0.000 0.435 1192 I N 1.170 121.790 120.570 0.084 0.000 2.353 1192 I HA 0.357 4.547 4.170 0.034 0.000 0.293 1192 I C 0.125 176.354 176.117 0.188 0.000 0.992 1192 I CA -0.150 61.134 61.300 -0.027 0.000 1.268 1192 I CB 0.797 38.721 38.000 -0.126 0.000 1.387 1192 I HN 0.244 nan 8.210 nan 0.000 0.478 1193 R N 3.780 124.376 120.500 0.160 0.000 2.854 1193 R HA 0.838 5.199 4.340 0.034 0.000 0.271 1193 R C -1.232 175.218 176.300 0.250 0.000 0.994 1193 R CA -0.987 55.300 56.100 0.312 0.000 0.945 1193 R CB 2.636 33.050 30.300 0.190 0.000 1.194 1193 R HN 0.304 nan 8.270 nan 0.000 0.476 1194 V N 1.026 121.073 119.914 0.222 0.000 2.667 1194 V HA 0.346 4.486 4.120 0.034 0.000 0.308 1194 V C -0.242 175.879 176.094 0.045 0.000 1.048 1194 V CA -0.633 61.702 62.300 0.058 0.000 0.928 1194 V CB 1.762 33.552 31.823 -0.055 0.000 1.004 1194 V HN 0.837 nan 8.190 nan 0.000 0.444 1195 E N 2.244 122.444 120.200 0.000 0.000 2.312 1195 E HA 0.613 4.983 4.350 0.034 0.000 0.267 1195 E C 0.490 177.054 176.600 -0.060 0.000 0.894 1195 E CA -0.100 56.290 56.400 -0.017 0.000 0.773 1195 E CB 1.929 31.622 29.700 -0.013 0.000 1.241 1195 E HN 1.046 nan 8.360 nan 0.000 0.432 1196 G N 2.556 111.302 108.800 -0.090 0.000 2.143 1196 G HA2 -0.261 3.720 3.960 0.034 0.000 0.248 1196 G HA3 -0.261 3.720 3.960 0.034 0.000 0.248 1196 G C -0.335 174.512 174.900 -0.089 0.000 0.991 1196 G CA 0.347 45.380 45.100 -0.113 0.000 0.689 1196 G HN 0.617 nan 8.290 nan 0.000 0.522 1197 N N -0.342 118.303 118.700 -0.091 0.000 2.296 1197 N HA 0.488 5.248 4.740 0.034 0.000 0.294 1197 N C 1.255 176.648 175.510 -0.194 0.000 1.033 1197 N CA -0.714 52.270 53.050 -0.109 0.000 0.839 1197 N CB 1.466 39.915 38.487 -0.065 0.000 1.395 1197 N HN 0.008 nan 8.380 nan 0.000 0.479 1198 L N 2.456 123.437 121.223 -0.403 0.000 2.492 1198 L HA 0.088 4.449 4.340 0.034 0.000 0.223 1198 L C 0.028 176.470 176.870 -0.713 0.000 1.132 1198 L CA 0.619 55.077 54.840 -0.638 0.000 0.850 1198 L CB -0.123 41.376 42.059 -0.933 0.000 0.966 1198 L HN 0.542 nan 8.230 nan 0.000 0.454 1199 Y N -0.522 119.757 120.300 -0.034 0.000 2.669 1199 Y HA 0.309 4.879 4.550 0.033 0.000 0.302 1199 Y C -2.137 173.732 175.900 -0.052 0.000 1.000 1199 Y CA -2.916 55.163 58.100 -0.036 0.000 1.222 1199 Y CB -0.592 37.844 38.460 -0.040 0.000 1.209 1199 Y HN -0.001 nan 8.280 nan 0.000 0.571 1200 P HA 0.153 nan 4.420 nan 0.000 0.278 1200 P C -0.515 176.726 177.300 -0.098 0.000 1.238 1200 P CA -0.084 62.965 63.100 -0.085 0.000 0.794 1200 P CB 1.677 33.304 31.700 -0.121 0.000 0.955 1201 E N 1.692 121.771 120.200 -0.201 0.000 2.185 1201 E HA 0.276 4.646 4.350 0.034 0.000 0.261 1201 E C -1.096 175.351 176.600 -0.255 0.000 0.879 1201 E CA -0.495 55.833 56.400 -0.119 0.000 0.756 1201 E CB 1.001 30.676 29.700 -0.042 0.000 1.152 1201 E HN 0.406 nan 8.360 nan 0.000 0.416 1202 Y N 3.164 123.452 120.300 -0.020 0.000 2.404 1202 Y HA 0.302 4.871 4.550 0.031 0.000 0.344 1202 Y C -0.000 175.925 175.900 0.041 0.000 0.970 1202 Y CA -0.352 57.719 58.100 -0.048 0.000 1.180 1202 Y CB 0.538 38.800 38.460 -0.331 0.000 1.138 1202 Y HN 0.280 nan 8.280 nan 0.000 0.510 1203 L N 2.878 124.251 121.223 0.251 0.000 2.319 1203 L HA 0.625 4.985 4.340 0.034 0.000 0.267 1203 L C -0.435 176.607 176.870 0.285 0.000 1.011 1203 L CA -1.034 53.932 54.840 0.210 0.000 0.818 1203 L CB 2.290 44.413 42.059 0.107 0.000 1.316 1203 L HN 0.485 nan 8.230 nan 0.000 0.432 1204 E N 1.024 121.349 120.200 0.208 0.000 2.283 1204 E HA 0.155 4.525 4.350 0.034 0.000 0.258 1204 E C -1.479 175.172 176.600 0.085 0.000 0.893 1204 E CA -0.703 55.833 56.400 0.226 0.000 0.798 1204 E CB 1.680 31.561 29.700 0.302 0.000 1.242 1204 E HN 0.605 nan 8.360 nan 0.000 0.414 1205 D N 2.866 123.270 120.400 0.006 0.000 2.493 1205 D HA -0.039 4.621 4.640 0.034 0.000 0.240 1205 D C 1.121 177.223 176.300 -0.331 0.000 1.142 1205 D CA 0.173 54.099 54.000 -0.124 0.000 0.872 1205 D CB 0.836 41.554 40.800 -0.137 0.000 1.173 1205 D HN 0.357 nan 8.370 nan 0.000 0.467 1206 R N 2.682 123.011 120.500 -0.286 0.000 2.237 1206 R HA -0.106 4.255 4.340 0.034 0.000 0.219 1206 R C 1.225 177.122 176.300 -0.671 0.000 1.080 1206 R CA 1.136 57.010 56.100 -0.378 0.000 0.995 1206 R CB -0.054 30.156 30.300 -0.150 0.000 0.875 1206 R HN 0.685 nan 8.270 nan 0.000 0.462 1207 Q N -1.153 118.302 119.800 -0.575 0.000 2.462 1207 Q HA 0.017 4.377 4.340 0.034 0.000 0.224 1207 Q C 1.691 177.413 176.000 -0.464 0.000 0.911 1207 Q CA 1.247 56.778 55.803 -0.453 0.000 0.925 1207 Q CB 0.514 29.134 28.738 -0.196 0.000 1.063 1207 Q HN 0.353 nan 8.270 nan 0.000 0.572 1208 T N -2.885 111.442 114.554 -0.378 0.000 3.037 1208 T HA 0.067 4.437 4.350 0.034 0.000 0.251 1208 T C 0.435 175.125 174.700 -0.016 0.000 1.079 1208 T CA -0.044 61.978 62.100 -0.131 0.000 1.067 1208 T CB -0.028 68.798 68.868 -0.071 0.000 0.948 1208 T HN 0.220 nan 8.240 nan 0.000 0.496 1209 F N 0.694 120.645 119.950 0.002 0.000 2.914 1209 F HA -0.178 4.380 4.527 0.052 0.000 0.304 1209 F C 0.631 176.398 175.800 -0.056 0.000 0.712 1209 F CA -0.005 57.998 58.000 0.005 0.000 1.211 1209 F CB -2.230 36.772 39.000 0.003 0.000 1.515 1209 F HN 0.231 nan 8.300 nan 0.000 0.350 1210 R N 0.071 120.575 120.500 0.006 0.000 2.539 1210 R HA 0.406 4.766 4.340 0.034 0.000 0.275 1210 R C 0.301 176.590 176.300 -0.019 0.000 1.077 1210 R CA -0.296 55.750 56.100 -0.089 0.000 1.097 1210 R CB 0.459 30.718 30.300 -0.068 0.000 1.018 1210 R HN 0.372 nan 8.270 nan 0.000 0.483 1211 H N -0.319 118.687 119.070 -0.107 0.000 2.505 1211 H HA 0.362 4.930 4.556 0.019 0.000 0.355 1211 H C 0.039 175.310 175.328 -0.094 0.000 1.179 1211 H CA -0.501 55.419 56.048 -0.213 0.000 1.343 1211 H CB 1.516 30.883 29.762 -0.658 0.000 1.501 1211 H HN 0.672 nan 8.280 nan 0.000 0.569 1212 S N 0.628 116.427 115.700 0.165 0.000 2.578 1212 S HA 0.376 4.867 4.470 0.034 0.000 0.272 1212 S C -1.651 173.037 174.600 0.147 0.000 1.145 1212 S CA -0.987 57.286 58.200 0.121 0.000 0.835 1212 S CB 1.528 64.761 63.200 0.056 0.000 1.104 1212 S HN 0.471 nan 8.310 nan 0.000 0.458 1213 V N 1.656 121.594 119.914 0.041 0.000 2.588 1213 V HA 0.824 4.965 4.120 0.034 0.000 0.304 1213 V C -1.253 174.796 176.094 -0.074 0.000 1.042 1213 V CA -0.410 61.799 62.300 -0.152 0.000 0.877 1213 V CB 1.428 33.092 31.823 -0.265 0.000 0.996 1213 V HN 1.002 nan 8.190 nan 0.000 0.425 1214 V N 6.888 126.731 119.914 -0.119 0.000 2.628 1214 V HA 0.769 4.909 4.120 0.034 0.000 0.306 1214 V C -0.259 175.808 176.094 -0.046 0.000 1.045 1214 V CA -0.227 62.049 62.300 -0.040 0.000 0.905 1214 V CB 1.979 33.787 31.823 -0.026 0.000 0.997 1214 V HN 1.007 nan 8.190 nan 0.000 0.436 1215 V N 2.467 122.382 119.914 0.003 0.000 3.078 1215 V HA 0.769 4.909 4.120 0.034 0.000 0.311 1215 V C -2.985 173.122 176.094 0.022 0.000 1.138 1215 V CA -2.898 59.411 62.300 0.014 0.000 1.007 1215 V CB 2.106 33.931 31.823 0.002 0.000 1.045 1215 V HN 0.664 nan 8.190 nan 0.000 0.432 1216 P HA 0.189 nan 4.420 nan 0.000 0.269 1216 P C -1.363 175.935 177.300 -0.004 0.000 1.209 1216 P CA 0.208 63.297 63.100 -0.017 0.000 0.776 1216 P CB 0.051 31.696 31.700 -0.093 0.000 0.876 1217 Y N 2.941 123.200 120.300 -0.069 0.000 2.359 1217 Y HA 0.209 4.779 4.550 0.033 0.000 0.334 1217 Y C 0.276 176.134 175.900 -0.069 0.000 1.058 1217 Y CA -0.232 57.829 58.100 -0.066 0.000 1.244 1217 Y CB 0.475 38.877 38.460 -0.096 0.000 1.187 1217 Y HN 0.401 nan 8.280 nan 0.000 0.510 1218 E N 7.095 126.744 120.200 -0.919 0.000 2.248 1218 E HA 0.524 4.894 4.350 0.034 0.000 0.267 1218 E C -3.053 173.047 176.600 -0.835 0.000 0.877 1218 E CA -2.674 53.331 56.400 -0.657 0.000 0.759 1218 E CB 1.949 31.452 29.700 -0.330 0.000 1.182 1218 E HN 0.361 nan 8.360 nan 0.000 0.418 1219 P HA 0.106 nan 4.420 nan 0.000 0.271 1219 P C -2.438 174.705 177.300 -0.261 0.000 1.233 1219 P CA -0.807 62.129 63.100 -0.274 0.000 0.789 1219 P CB -0.216 31.417 31.700 -0.112 0.000 0.951 1220 P HA 0.069 nan 4.420 nan 0.000 0.270 1220 P C -0.269 176.892 177.300 -0.230 0.000 1.223 1220 P CA 0.130 63.065 63.100 -0.276 0.000 0.785 1220 P CB 0.381 31.893 31.700 -0.314 0.000 0.923 1221 E N 0.501 120.552 120.200 -0.249 0.000 2.391 1221 E HA 0.330 4.700 4.350 0.034 0.000 0.255 1221 E C 0.086 176.585 176.600 -0.167 0.000 1.187 1221 E CA -0.739 55.551 56.400 -0.184 0.000 0.941 1221 E CB 0.288 29.886 29.700 -0.171 0.000 1.010 1221 E HN 0.438 nan 8.360 nan 0.000 0.458 1222 A N 0.798 123.546 122.820 -0.121 0.000 2.580 1222 A HA 0.282 4.622 4.320 0.034 0.000 0.244 1222 A C 1.164 178.684 177.584 -0.107 0.000 1.045 1222 A CA 0.809 52.787 52.037 -0.097 0.000 0.761 1222 A CB -0.870 18.088 19.000 -0.071 0.000 0.962 1222 A HN 0.838 nan 8.150 nan 0.000 0.512 1223 G N 1.138 109.881 108.800 -0.096 0.000 2.221 1223 G HA2 -0.052 3.928 3.960 0.034 0.000 0.265 1223 G HA3 -0.052 3.928 3.960 0.034 0.000 0.265 1223 G C 0.231 175.049 174.900 -0.136 0.000 1.041 1223 G CA 0.776 45.822 45.100 -0.090 0.000 0.807 1223 G HN 1.810 nan 8.290 nan 0.000 0.502 1224 S N -0.865 114.713 115.700 -0.204 0.000 2.569 1224 S HA 0.649 5.139 4.470 0.034 0.000 0.280 1224 S C 0.665 175.047 174.600 -0.364 0.000 1.111 1224 S CA 0.125 58.110 58.200 -0.357 0.000 0.887 1224 S CB 1.217 64.108 63.200 -0.515 0.000 1.095 1224 S HN 0.407 nan 8.310 nan 0.000 0.476 1225 E N 1.966 121.894 120.200 -0.455 0.000 2.538 1225 E HA 0.195 4.565 4.350 0.034 0.000 0.207 1225 E C -0.682 175.533 176.600 -0.642 0.000 1.002 1225 E CA -0.202 55.979 56.400 -0.365 0.000 0.952 1225 E CB 0.262 29.895 29.700 -0.111 0.000 1.031 1225 E HN 0.650 nan 8.360 nan 0.000 0.476 1226 Y N -1.389 118.464 120.300 -0.746 0.000 2.625 1226 Y HA 0.673 5.243 4.550 0.034 0.000 0.338 1226 Y C -0.711 174.889 175.900 -0.499 0.000 1.123 1226 Y CA -1.396 56.153 58.100 -0.918 0.000 1.046 1226 Y CB 1.165 38.652 38.460 -1.622 0.000 1.299 1226 Y HN -0.288 nan 8.280 nan 0.000 0.464 1227 T N 1.542 115.992 114.554 -0.173 0.000 2.823 1227 T HA 0.578 4.948 4.350 0.034 0.000 0.279 1227 T C -0.820 173.858 174.700 -0.038 0.000 0.998 1227 T CA -0.635 61.374 62.100 -0.153 0.000 0.994 1227 T CB 1.435 70.184 68.868 -0.199 0.000 0.960 1227 T HN 0.719 nan 8.240 nan 0.000 0.448 1228 T N 3.269 117.782 114.554 -0.069 0.000 2.797 1228 T HA 0.640 5.010 4.350 0.034 0.000 0.279 1228 T C -0.553 174.007 174.700 -0.232 0.000 0.991 1228 T CA -0.470 61.545 62.100 -0.141 0.000 0.979 1228 T CB 0.536 69.322 68.868 -0.137 0.000 0.943 1228 T HN 0.263 nan 8.240 nan 0.000 0.444 1229 I N 2.693 123.068 120.570 -0.325 0.000 2.465 1229 I HA 0.325 4.515 4.170 0.034 0.000 0.291 1229 I C -0.446 175.324 176.117 -0.577 0.000 1.014 1229 I CA -0.744 60.316 61.300 -0.400 0.000 1.093 1229 I CB 1.576 39.308 38.000 -0.446 0.000 1.267 1229 I HN 0.618 nan 8.210 nan 0.000 0.431 1230 H N 5.624 124.476 119.070 -0.362 0.000 2.556 1230 H HA 0.521 5.096 4.556 0.033 0.000 0.310 1230 H C -1.203 173.957 175.328 -0.281 0.000 1.057 1230 H CA -0.188 55.725 56.048 -0.225 0.000 1.264 1230 H CB 0.447 30.145 29.762 -0.108 0.000 1.404 1230 H HN 0.348 nan 8.280 nan 0.000 0.462 1231 Y N 1.668 122.030 120.300 0.104 0.000 2.528 1231 Y HA 0.403 4.974 4.550 0.035 0.000 0.335 1231 Y C 0.182 176.101 175.900 0.032 0.000 1.093 1231 Y CA -1.035 57.085 58.100 0.034 0.000 1.134 1231 Y CB 1.635 40.096 38.460 0.001 0.000 1.253 1231 Y HN 0.527 nan 8.280 nan 0.000 0.478 1232 K N 0.410 120.869 120.400 0.098 0.000 2.502 1232 K HA 0.605 4.946 4.320 0.034 0.000 0.257 1232 K C -2.242 174.281 176.600 -0.129 0.000 0.938 1232 K CA -0.998 55.336 56.287 0.079 0.000 0.819 1232 K CB 1.790 34.356 32.500 0.110 0.000 1.333 1232 K HN 0.544 nan 8.250 nan 0.000 0.434 1233 Y N 1.986 122.365 120.300 0.132 0.000 2.331 1233 Y HA 0.276 4.843 4.550 0.029 0.000 0.338 1233 Y C 0.627 176.548 175.900 0.035 0.000 0.992 1233 Y CA -1.115 57.038 58.100 0.088 0.000 1.121 1233 Y CB 1.880 40.387 38.460 0.079 0.000 1.184 1233 Y HN 0.472 nan 8.280 nan 0.000 0.469 1234 M N 2.164 121.827 119.600 0.105 0.000 2.530 1234 M HA 0.184 4.684 4.480 0.034 0.000 0.231 1234 M C -0.615 175.595 176.300 -0.150 0.000 1.180 1234 M CA 0.133 55.425 55.300 -0.013 0.000 0.985 1234 M CB -0.793 31.800 32.600 -0.010 0.000 1.623 1234 M HN 0.539 nan 8.290 nan 0.000 0.475 1235 C N 0.577 119.844 119.300 -0.056 0.000 2.985 1235 C HA 0.485 4.966 4.460 0.034 0.000 0.314 1235 C C -0.167 174.837 174.990 0.024 0.000 1.215 1235 C CA -1.170 57.794 59.018 -0.089 0.000 1.414 1235 C CB 2.043 29.818 27.740 0.059 0.000 1.842 1235 C HN 0.403 nan 8.230 nan 0.000 0.477 1236 N N 1.304 120.043 118.700 0.066 0.000 2.513 1236 N HA 0.179 4.939 4.740 0.034 0.000 0.274 1236 N C 0.874 176.434 175.510 0.084 0.000 1.189 1236 N CA -0.021 53.080 53.050 0.086 0.000 0.975 1236 N CB 1.446 40.004 38.487 0.119 0.000 1.157 1236 N HN 0.667 nan 8.380 nan 0.000 0.465 1237 S N 0.241 115.975 115.700 0.056 0.000 2.419 1237 S HA -0.131 4.359 4.470 0.034 0.000 0.233 1237 S C 1.814 176.451 174.600 0.062 0.000 1.016 1237 S CA 1.221 59.450 58.200 0.049 0.000 0.974 1237 S CB -0.111 63.102 63.200 0.021 0.000 0.786 1237 S HN 0.747 nan 8.310 nan 0.000 0.492 1238 S N -0.154 115.586 115.700 0.066 0.000 2.527 1238 S HA 0.067 4.558 4.470 0.034 0.000 0.222 1238 S C 0.726 175.367 174.600 0.068 0.000 0.985 1238 S CA -0.277 57.958 58.200 0.058 0.000 0.921 1238 S CB -0.840 62.393 63.200 0.055 0.000 0.772 1238 S HN 0.395 nan 8.310 nan 0.000 0.529 1239 C N 3.852 123.213 119.300 0.102 0.000 2.519 1239 C HA 0.182 4.662 4.460 0.034 0.000 0.402 1239 C C 0.902 175.941 174.990 0.082 0.000 1.475 1239 C CA -0.238 58.853 59.018 0.121 0.000 1.504 1239 C CB -1.824 26.037 27.740 0.201 0.000 2.454 1239 C HN 0.601 nan 8.230 nan 0.000 0.615 1240 M N 3.297 122.928 119.600 0.051 0.000 2.238 1240 M HA 0.340 4.841 4.480 0.034 0.000 0.347 1240 M C 1.429 177.753 176.300 0.041 0.000 1.173 1240 M CA 1.290 56.607 55.300 0.028 0.000 1.147 1240 M CB 0.351 32.955 32.600 0.008 0.000 1.547 1240 M HN 0.986 nan 8.290 nan 0.000 0.455 1241 G N 1.458 110.277 108.800 0.032 0.000 2.225 1241 G HA2 -0.193 3.788 3.960 0.034 0.000 0.254 1241 G HA3 -0.193 3.788 3.960 0.034 0.000 0.254 1241 G C 0.254 175.196 174.900 0.070 0.000 0.988 1241 G CA 0.010 45.136 45.100 0.044 0.000 0.625 1241 G HN 1.013 nan 8.290 nan 0.000 0.527 1242 G N -0.921 107.931 108.800 0.087 0.000 3.407 1242 G HA2 0.560 4.540 3.960 0.034 0.000 0.187 1242 G HA3 0.560 4.540 3.960 0.034 0.000 0.187 1242 G C 1.267 176.253 174.900 0.142 0.000 1.262 1242 G CA 0.324 45.499 45.100 0.125 0.000 0.808 1242 G HN 0.234 nan 8.290 nan 0.000 0.687 1243 M N 0.324 120.030 119.600 0.177 0.000 2.358 1243 M HA 0.009 4.510 4.480 0.034 0.000 0.264 1243 M C 1.082 177.426 176.300 0.075 0.000 1.064 1243 M CA 0.853 56.301 55.300 0.247 0.000 1.093 1243 M CB -0.325 32.406 32.600 0.217 0.000 1.401 1243 M HN 0.500 nan 8.290 nan 0.000 0.440 1244 N N 2.088 120.812 118.700 0.040 0.000 2.686 1244 N HA -0.239 4.521 4.740 0.034 0.000 0.261 1244 N C -0.405 175.086 175.510 -0.032 0.000 1.001 1244 N CA 1.111 54.154 53.050 -0.012 0.000 0.764 1244 N CB -0.607 37.844 38.487 -0.058 0.000 0.898 1244 N HN 0.535 nan 8.380 nan 0.000 0.544 1245 R N -2.934 117.570 120.500 0.008 0.000 3.994 1245 R HA -0.263 4.097 4.340 0.034 0.000 0.403 1245 R C -0.397 175.902 176.300 -0.001 0.000 1.126 1245 R CA 1.490 57.594 56.100 0.008 0.000 1.143 1245 R CB -1.423 28.877 30.300 0.001 0.000 1.695 1245 R HN 0.526 nan 8.270 nan 0.000 0.555 1246 R N 1.448 121.937 120.500 -0.019 0.000 2.265 1246 R HA 0.240 4.600 4.340 0.034 0.000 0.314 1246 R C -2.262 174.109 176.300 0.118 0.000 1.053 1246 R CA -1.730 54.359 56.100 -0.018 0.000 0.931 1246 R CB 0.621 30.756 30.300 -0.274 0.000 1.024 1246 R HN -0.127 nan 8.270 nan 0.000 0.457 1247 P HA 0.028 nan 4.420 nan 0.000 0.269 1247 P C -0.736 176.633 177.300 0.116 0.000 1.209 1247 P CA -0.104 63.038 63.100 0.070 0.000 0.776 1247 P CB 0.567 32.289 31.700 0.036 0.000 0.876 1248 I N -0.527 120.047 120.570 0.007 0.000 3.002 1248 I HA 0.601 4.791 4.170 0.034 0.000 0.310 1248 I C -1.423 174.626 176.117 -0.113 0.000 1.087 1248 I CA -0.927 60.335 61.300 -0.063 0.000 1.017 1248 I CB 1.599 39.498 38.000 -0.167 0.000 1.226 1248 I HN 0.047 nan 8.210 nan 0.000 0.443 1249 L N 2.244 123.383 121.223 -0.139 0.000 2.346 1249 L HA 0.613 4.973 4.340 0.034 0.000 0.274 1249 L C -0.479 176.230 176.870 -0.269 0.000 1.007 1249 L CA -0.634 54.093 54.840 -0.189 0.000 0.818 1249 L CB 2.225 44.212 42.059 -0.120 0.000 1.284 1249 L HN 0.656 nan 8.230 nan 0.000 0.424 1250 T N 3.848 118.104 114.554 -0.496 0.000 2.801 1250 T HA 0.443 4.813 4.350 0.034 0.000 0.306 1250 T C -0.043 174.370 174.700 -0.477 0.000 1.020 1250 T CA -0.372 61.407 62.100 -0.536 0.000 0.948 1250 T CB 0.270 68.686 68.868 -0.754 0.000 0.962 1250 T HN 0.141 nan 8.240 nan 0.000 0.465 1251 I N 4.923 125.360 120.570 -0.223 0.000 2.352 1251 I HA 0.313 4.504 4.170 0.034 0.000 0.290 1251 I C 0.057 176.160 176.117 -0.023 0.000 1.036 1251 I CA -0.863 60.383 61.300 -0.089 0.000 1.336 1251 I CB 0.612 38.586 38.000 -0.043 0.000 1.407 1251 I HN 0.432 nan 8.210 nan 0.000 0.497 1252 I N 6.483 127.113 120.570 0.099 0.000 2.339 1252 I HA 0.274 4.464 4.170 0.034 0.000 0.290 1252 I C 0.425 176.689 176.117 0.246 0.000 0.994 1252 I CA -0.352 61.068 61.300 0.200 0.000 1.191 1252 I CB 1.509 39.728 38.000 0.365 0.000 1.343 1252 I HN 0.549 nan 8.210 nan 0.000 0.458 1253 T N 4.264 118.882 114.554 0.107 0.000 2.841 1253 T HA 0.627 4.997 4.350 0.034 0.000 0.283 1253 T C -0.601 173.983 174.700 -0.193 0.000 1.000 1253 T CA -0.776 61.320 62.100 -0.007 0.000 0.977 1253 T CB 2.236 71.106 68.868 0.004 0.000 0.979 1253 T HN 0.283 nan 8.240 nan 0.000 0.446 1254 L N 2.381 123.314 121.223 -0.483 0.000 2.275 1254 L HA 0.599 4.959 4.340 0.034 0.000 0.288 1254 L C -0.364 176.339 176.870 -0.278 0.000 1.046 1254 L CA 0.074 54.579 54.840 -0.558 0.000 0.805 1254 L CB 0.498 41.935 42.059 -1.037 0.000 1.193 1254 L HN 0.821 nan 8.230 nan 0.000 0.426 1255 E N 2.194 122.281 120.200 -0.188 0.000 2.312 1255 E HA 0.367 4.737 4.350 0.034 0.000 0.267 1255 E C -1.305 175.229 176.600 -0.109 0.000 0.894 1255 E CA -0.927 55.407 56.400 -0.109 0.000 0.773 1255 E CB 1.574 31.234 29.700 -0.066 0.000 1.241 1255 E HN 0.705 nan 8.360 nan 0.000 0.432 1256 D N -0.141 120.214 120.400 -0.075 0.000 2.433 1256 D HA -0.020 4.641 4.640 0.034 0.000 0.255 1256 D C 1.002 177.271 176.300 -0.052 0.000 1.226 1256 D CA -0.376 53.580 54.000 -0.072 0.000 1.015 1256 D CB 0.445 41.219 40.800 -0.042 0.000 1.091 1256 D HN 0.351 nan 8.370 nan 0.000 0.527 1257 S N -0.882 114.790 115.700 -0.046 0.000 2.440 1257 S HA -0.171 4.319 4.470 0.034 0.000 0.238 1257 S C 1.576 176.159 174.600 -0.028 0.000 1.010 1257 S CA 0.999 59.177 58.200 -0.037 0.000 0.972 1257 S CB -0.641 62.538 63.200 -0.035 0.000 0.774 1257 S HN 0.388 nan 8.310 nan 0.000 0.501 1258 S N 0.364 116.050 115.700 -0.024 0.000 2.593 1258 S HA 0.456 4.946 4.470 0.034 0.000 0.217 1258 S C 1.478 176.067 174.600 -0.018 0.000 0.966 1258 S CA 0.371 58.561 58.200 -0.018 0.000 0.914 1258 S CB 0.080 63.272 63.200 -0.013 0.000 0.776 1258 S HN 1.067 nan 8.310 nan 0.000 0.523 1259 G N 1.985 110.771 108.800 -0.023 0.000 2.175 1259 G HA2 -0.211 3.769 3.960 0.034 0.000 0.244 1259 G HA3 -0.211 3.769 3.960 0.034 0.000 0.244 1259 G C -0.168 174.720 174.900 -0.020 0.000 0.982 1259 G CA -0.508 44.578 45.100 -0.023 0.000 0.641 1259 G HN 0.432 nan 8.290 nan 0.000 0.527 1260 N N 0.308 118.999 118.700 -0.015 0.000 2.508 1260 N HA 0.344 5.105 4.740 0.034 0.000 0.264 1260 N C 0.359 175.869 175.510 0.000 0.000 1.216 1260 N CA -0.255 52.792 53.050 -0.005 0.000 0.943 1260 N CB 1.403 39.894 38.487 0.007 0.000 1.113 1260 N HN 0.393 nan 8.380 nan 0.000 0.447 1261 L N 2.399 123.629 121.223 0.012 0.000 2.462 1261 L HA 0.082 4.442 4.340 0.034 0.000 0.272 1261 L C 0.647 177.581 176.870 0.107 0.000 1.166 1261 L CA 0.541 55.403 54.840 0.037 0.000 0.880 1261 L CB 0.164 42.239 42.059 0.026 0.000 1.142 1261 L HN 0.554 nan 8.230 nan 0.000 0.473 1262 L N 4.384 125.658 121.223 0.084 0.000 2.577 1262 L HA 0.515 4.875 4.340 0.034 0.000 0.225 1262 L C 0.885 177.845 176.870 0.149 0.000 1.053 1262 L CA 0.327 55.247 54.840 0.133 0.000 0.866 1262 L CB 0.187 42.257 42.059 0.017 0.000 1.132 1262 L HN 0.800 nan 8.230 nan 0.000 0.486 1263 G N 0.016 108.857 108.800 0.068 0.000 2.673 1263 G HA2 0.579 4.560 3.960 0.034 0.000 0.292 1263 G HA3 0.579 4.560 3.960 0.034 0.000 0.292 1263 G C -1.899 173.118 174.900 0.195 0.000 1.450 1263 G CA -0.456 44.726 45.100 0.137 0.000 0.837 1263 G HN -0.088 nan 8.290 nan 0.000 0.505 1264 R N 0.382 121.155 120.500 0.456 0.000 2.604 1264 R HA 0.600 4.961 4.340 0.034 0.000 0.270 1264 R C -2.508 174.058 176.300 0.444 0.000 1.052 1264 R CA -0.638 55.717 56.100 0.425 0.000 0.902 1264 R CB 2.556 33.023 30.300 0.279 0.000 1.233 1264 R HN 0.596 nan 8.270 nan 0.000 0.455 1265 D N 0.950 121.593 120.400 0.406 0.000 2.769 1265 D HA 0.326 4.986 4.640 0.034 0.000 0.219 1265 D C -1.724 174.734 176.300 0.263 0.000 1.245 1265 D CA 0.015 54.181 54.000 0.276 0.000 0.801 1265 D CB 2.241 43.148 40.800 0.178 0.000 1.598 1265 D HN 0.575 nan 8.370 nan 0.000 0.485 1266 S N 0.609 116.444 115.700 0.226 0.000 2.661 1266 S HA 0.963 5.453 4.470 0.034 0.000 0.285 1266 S C -1.000 173.759 174.600 0.265 0.000 1.138 1266 S CA -0.848 57.431 58.200 0.133 0.000 0.855 1266 S CB 1.671 64.886 63.200 0.024 0.000 1.136 1266 S HN 0.602 nan 8.310 nan 0.000 0.484 1267 F N -1.749 118.268 119.950 0.112 0.000 2.678 1267 F HA 0.705 5.254 4.527 0.037 0.000 0.308 1267 F C -0.753 175.057 175.800 0.017 0.000 1.118 1267 F CA -1.013 57.044 58.000 0.095 0.000 0.959 1267 F CB 0.918 40.016 39.000 0.162 0.000 1.305 1267 F HN 0.768 nan 8.300 nan 0.000 0.443 1268 E N 1.294 121.561 120.200 0.112 0.000 2.374 1268 E HA 0.649 5.019 4.350 0.034 0.000 0.260 1268 E C -1.460 175.114 176.600 -0.043 0.000 1.101 1268 E CA -0.658 55.716 56.400 -0.043 0.000 0.907 1268 E CB 1.557 31.211 29.700 -0.076 0.000 1.014 1268 E HN 0.603 nan 8.360 nan 0.000 0.427 1269 V N 3.429 123.239 119.914 -0.174 0.000 2.841 1269 V HA 0.445 4.585 4.120 0.034 0.000 0.310 1269 V C -0.656 175.247 176.094 -0.317 0.000 1.090 1269 V CA -0.812 61.328 62.300 -0.267 0.000 0.930 1269 V CB 1.950 33.540 31.823 -0.387 0.000 1.014 1269 V HN 0.662 nan 8.190 nan 0.000 0.425 1270 R N 2.785 123.059 120.500 -0.377 0.000 2.473 1270 R HA 0.684 5.045 4.340 0.034 0.000 0.303 1270 R C -1.881 174.334 176.300 -0.142 0.000 1.002 1270 R CA -0.386 55.570 56.100 -0.239 0.000 0.884 1270 R CB 1.935 32.087 30.300 -0.246 0.000 1.173 1270 R HN 0.556 nan 8.270 nan 0.000 0.464 1271 V N 5.676 125.533 119.914 -0.095 0.000 2.334 1271 V HA 0.308 4.448 4.120 0.034 0.000 0.267 1271 V C 0.345 176.464 176.094 0.041 0.000 1.040 1271 V CA -0.444 61.840 62.300 -0.026 0.000 0.866 1271 V CB 0.184 32.000 31.823 -0.013 0.000 1.019 1271 V HN 0.923 nan 8.190 nan 0.000 0.468 1272 C N 2.604 121.950 119.300 0.077 0.000 3.259 1272 C HA 0.923 5.403 4.460 0.034 0.000 0.328 1272 C C 1.522 176.564 174.990 0.087 0.000 1.425 1272 C CA -0.119 58.951 59.018 0.088 0.000 1.465 1272 C CB 1.416 29.223 27.740 0.111 0.000 1.890 1272 C HN 0.760 nan 8.230 nan 0.000 0.450 1273 A N -0.773 122.092 122.820 0.075 0.000 1.930 1273 A HA 0.171 4.511 4.320 0.034 0.000 0.215 1273 A C 0.993 178.612 177.584 0.059 0.000 1.176 1273 A CA 1.370 53.447 52.037 0.066 0.000 0.632 1273 A CB -0.692 18.342 19.000 0.057 0.000 0.819 1273 A HN 1.023 nan 8.150 nan 0.000 0.445 1274 C N -0.140 119.192 119.300 0.054 0.000 2.787 1274 C HA 0.410 4.891 4.460 0.034 0.000 0.265 1274 C C -1.655 173.353 174.990 0.029 0.000 1.190 1274 C CA -0.984 58.055 59.018 0.034 0.000 1.616 1274 C CB 0.128 27.877 27.740 0.015 0.000 1.732 1274 C HN 0.360 nan 8.230 nan 0.000 0.433 1275 P HA -0.139 nan 4.420 nan 0.000 0.215 1275 P C 1.824 179.071 177.300 -0.089 0.000 1.157 1275 P CA 2.016 65.162 63.100 0.077 0.000 0.874 1275 P CB 0.180 31.961 31.700 0.135 0.000 0.790 1276 G N -0.196 108.565 108.800 -0.065 0.000 2.459 1276 G HA2 -0.305 3.676 3.960 0.034 0.000 0.217 1276 G HA3 -0.305 3.676 3.960 0.034 0.000 0.217 1276 G C 1.739 176.538 174.900 -0.168 0.000 1.183 1276 G CA 1.026 46.059 45.100 -0.112 0.000 0.776 1276 G HN 0.223 nan 8.290 nan 0.000 0.552 1277 R N 0.314 120.744 120.500 -0.117 0.000 2.073 1277 R HA -0.090 4.270 4.340 0.034 0.000 0.234 1277 R C 2.118 178.315 176.300 -0.172 0.000 1.134 1277 R CA 1.855 57.887 56.100 -0.114 0.000 0.952 1277 R CB -0.342 29.922 30.300 -0.059 0.000 0.850 1277 R HN 0.206 nan 8.270 nan 0.000 0.433 1278 D N -0.027 120.260 120.400 -0.188 0.000 2.178 1278 D HA -0.191 4.469 4.640 0.034 0.000 0.201 1278 D C 1.888 177.852 176.300 -0.560 0.000 0.980 1278 D CA 1.020 54.892 54.000 -0.213 0.000 0.842 1278 D CB -0.255 40.541 40.800 -0.007 0.000 0.948 1278 D HN 0.322 nan 8.370 nan 0.000 0.472 1279 R N 1.086 120.961 120.500 -1.042 0.000 2.073 1279 R HA -0.106 4.254 4.340 0.034 0.000 0.234 1279 R C 2.252 178.238 176.300 -0.524 0.000 1.134 1279 R CA 1.126 56.423 56.100 -1.337 0.000 0.952 1279 R CB 0.085 29.724 30.300 -1.102 0.000 0.850 1279 R HN 0.147 nan 8.270 nan 0.000 0.433 1280 R N 0.154 120.452 120.500 -0.338 0.000 2.091 1280 R HA -0.109 4.251 4.340 0.034 0.000 0.238 1280 R C 2.469 178.686 176.300 -0.139 0.000 1.136 1280 R CA 1.917 57.904 56.100 -0.189 0.000 0.959 1280 R CB -1.100 29.118 30.300 -0.136 0.000 0.856 1280 R HN 0.447 nan 8.270 nan 0.000 0.437 1281 T N 0.054 114.526 114.554 -0.137 0.000 2.643 1281 T HA -0.157 4.213 4.350 0.034 0.000 0.264 1281 T C 1.828 176.496 174.700 -0.053 0.000 1.045 1281 T CA 1.293 63.346 62.100 -0.078 0.000 1.155 1281 T CB -0.355 68.478 68.868 -0.058 0.000 0.863 1281 T HN 0.335 nan 8.240 nan 0.000 0.420 1282 E N 1.510 121.682 120.200 -0.047 0.000 2.160 1282 E HA -0.063 4.307 4.350 0.034 0.000 0.195 1282 E C 1.232 177.834 176.600 0.004 0.000 0.991 1282 E CA 0.792 57.206 56.400 0.023 0.000 0.810 1282 E CB -0.074 29.718 29.700 0.154 0.000 0.742 1282 E HN 0.718 nan 8.360 nan 0.000 0.466 1283 E N 0.000 120.174 120.200 -0.043 0.000 2.725 1283 E HA 0.000 4.370 4.350 0.034 0.000 0.291 1283 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 1283 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 1283 E HN 0.000 nan 8.360 nan 0.000 0.440