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 2ioi_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 0.000 176.035 176.000 0.058 0.000 1.003 1097 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 1097 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 1098 K N 2.059 122.494 120.400 0.059 0.000 2.489 1098 K HA 0.081 4.420 4.320 0.032 0.000 0.278 1098 K C 0.287 176.957 176.600 0.116 0.000 1.000 1098 K CA 0.404 56.737 56.287 0.077 0.000 1.012 1098 K CB 0.258 32.798 32.500 0.066 0.000 0.903 1098 K HN 0.768 nan 8.250 nan 0.000 0.485 1099 T N -0.543 114.091 114.554 0.133 0.000 2.813 1099 T HA 0.151 4.520 4.350 0.032 0.000 0.297 1099 T C -0.337 174.516 174.700 0.255 0.000 1.036 1099 T CA -0.393 61.816 62.100 0.180 0.000 1.044 1099 T CB 0.461 69.416 68.868 0.146 0.000 0.993 1099 T HN 0.509 nan 8.240 nan 0.000 0.535 1100 Y N 1.006 121.385 120.300 0.132 0.000 2.475 1100 Y HA 0.313 4.882 4.550 0.032 0.000 0.343 1100 Y C 1.123 177.130 175.900 0.177 0.000 1.068 1100 Y CA -1.037 57.136 58.100 0.122 0.000 1.307 1100 Y CB 0.851 39.369 38.460 0.097 0.000 1.097 1100 Y HN 0.830 nan 8.280 nan 0.000 0.530 1101 Q N 3.598 123.356 119.800 -0.069 0.000 2.170 1101 Q HA 0.095 4.454 4.340 0.032 0.000 0.203 1101 Q C 1.289 177.124 176.000 -0.275 0.000 0.976 1101 Q CA 1.219 56.987 55.803 -0.058 0.000 0.858 1101 Q CB 0.034 28.770 28.738 -0.005 0.000 0.907 1101 Q HN 1.022 nan 8.270 nan 0.000 0.433 1102 G N 0.721 109.059 108.800 -0.771 0.000 2.645 1102 G HA2 -0.372 3.607 3.960 0.032 0.000 0.246 1102 G HA3 -0.372 3.607 3.960 0.032 0.000 0.246 1102 G C -0.049 174.643 174.900 -0.347 0.000 1.322 1102 G CA 0.182 44.761 45.100 -0.867 0.000 0.898 1102 G HN 0.439 nan 8.290 nan 0.000 0.573 1103 N N -1.141 117.375 118.700 -0.307 0.000 2.396 1103 N HA 0.064 4.823 4.740 0.032 0.000 0.180 1103 N C 1.361 176.560 175.510 -0.518 0.000 1.028 1103 N CA 1.286 54.081 53.050 -0.425 0.000 0.893 1103 N CB -0.003 38.150 38.487 -0.557 0.000 0.967 1103 N HN 0.488 nan 8.380 nan 0.000 0.440 1104 Y N -0.481 119.788 120.300 -0.051 0.000 2.507 1104 Y HA 0.319 4.888 4.550 0.032 0.000 0.254 1104 Y C 1.327 177.259 175.900 0.053 0.000 1.171 1104 Y CA -0.422 57.672 58.100 -0.010 0.000 1.238 1104 Y CB 0.432 38.862 38.460 -0.049 0.000 1.148 1104 Y HN -0.073 nan 8.280 nan 0.000 0.525 1105 G N 1.134 110.014 108.800 0.134 0.000 2.295 1105 G HA2 -0.354 3.625 3.960 0.032 0.000 0.287 1105 G HA3 -0.354 3.625 3.960 0.032 0.000 0.287 1105 G C -0.144 174.929 174.900 0.288 0.000 1.055 1105 G CA -0.100 45.098 45.100 0.164 0.000 0.922 1105 G HN 0.346 nan 8.290 nan 0.000 0.503 1106 F N 3.451 123.464 119.950 0.105 0.000 2.456 1106 F HA 0.639 5.184 4.527 0.031 0.000 0.358 1106 F C 0.780 176.694 175.800 0.190 0.000 1.095 1106 F CA -0.060 57.998 58.000 0.097 0.000 1.216 1106 F CB 0.594 39.617 39.000 0.038 0.000 1.125 1106 F HN 0.553 nan 8.300 nan 0.000 0.549 1107 H N 5.137 123.833 119.070 -0.624 0.000 3.003 1107 H HA 0.397 4.972 4.556 0.032 0.000 0.327 1107 H C -1.877 173.155 175.328 -0.493 0.000 1.353 1107 H CA -1.226 54.514 56.048 -0.514 0.000 1.142 1107 H CB 0.616 30.259 29.762 -0.198 0.000 1.864 1107 H HN 0.654 nan 8.280 nan 0.000 0.529 1108 L N 0.750 121.833 121.223 -0.233 0.000 2.399 1108 L HA 0.700 5.059 4.340 0.032 0.000 0.265 1108 L C 0.801 177.545 176.870 -0.210 0.000 1.089 1108 L CA -0.444 54.239 54.840 -0.263 0.000 0.802 1108 L CB 1.632 43.551 42.059 -0.232 0.000 1.180 1108 L HN 0.878 nan 8.230 nan 0.000 0.454 1109 G N 0.622 109.172 108.800 -0.415 0.000 2.660 1109 G HA2 0.735 4.714 3.960 0.032 0.000 0.294 1109 G HA3 0.735 4.714 3.960 0.032 0.000 0.294 1109 G C -1.755 172.646 174.900 -0.831 0.000 1.369 1109 G CA -0.352 44.521 45.100 -0.380 0.000 0.912 1109 G HN 0.288 nan 8.290 nan 0.000 0.479 1110 F N -0.102 119.653 119.950 -0.326 0.000 2.578 1110 F HA 0.483 5.028 4.527 0.031 0.000 0.311 1110 F C 0.488 176.199 175.800 -0.149 0.000 1.094 1110 F CA -0.913 56.876 58.000 -0.352 0.000 0.923 1110 F CB 2.054 40.617 39.000 -0.728 0.000 1.230 1110 F HN 0.195 nan 8.300 nan 0.000 0.450 1111 L N 2.029 123.286 121.223 0.057 0.000 2.499 1111 L HA 0.071 4.431 4.340 0.032 0.000 0.281 1111 L C 0.402 177.353 176.870 0.135 0.000 1.234 1111 L CA 0.027 54.908 54.840 0.068 0.000 0.839 1111 L CB 0.398 42.492 42.059 0.057 0.000 1.104 1111 L HN 0.652 nan 8.230 nan 0.000 0.500 1112 Q N 1.684 121.547 119.800 0.105 0.000 2.267 1112 Q HA 0.301 4.660 4.340 0.032 0.000 0.255 1112 Q C -1.102 174.951 176.000 0.088 0.000 0.923 1112 Q CA -0.251 55.615 55.803 0.105 0.000 0.925 1112 Q CB 1.131 29.915 28.738 0.076 0.000 1.195 1112 Q HN 0.696 nan 8.270 nan 0.000 0.417 1113 S N 1.548 117.300 115.700 0.087 0.000 2.667 1113 S HA 0.788 5.277 4.470 0.032 0.000 0.292 1113 S C -0.357 174.264 174.600 0.036 0.000 1.126 1113 S CA -0.492 57.749 58.200 0.067 0.000 0.881 1113 S CB 1.775 65.027 63.200 0.087 0.000 1.132 1113 S HN 0.828 nan 8.310 nan 0.000 0.492 1114 G N 0.228 109.041 108.800 0.021 0.000 2.736 1114 G HA2 0.522 4.501 3.960 0.032 0.000 0.229 1114 G HA3 0.522 4.501 3.960 0.032 0.000 0.229 1114 G C 0.145 175.028 174.900 -0.029 0.000 1.380 1114 G CA 0.029 45.126 45.100 -0.005 0.000 1.040 1114 G HN 0.797 nan 8.290 nan 0.000 0.568 1115 T N -2.867 111.661 114.554 -0.044 0.000 3.288 1115 T HA 0.605 4.974 4.350 0.032 0.000 0.293 1115 T C 0.698 175.367 174.700 -0.052 0.000 1.008 1115 T CA 0.509 62.564 62.100 -0.074 0.000 0.929 1115 T CB 0.181 68.984 68.868 -0.108 0.000 1.152 1115 T HN 0.889 nan 8.240 nan 0.000 0.517 1116 A N 1.251 124.055 122.820 -0.027 0.000 2.520 1116 A HA 0.552 4.891 4.320 0.032 0.000 0.235 1116 A C 1.880 179.455 177.584 -0.016 0.000 1.065 1116 A CA 0.371 52.398 52.037 -0.017 0.000 0.764 1116 A CB -0.065 18.933 19.000 -0.004 0.000 1.002 1116 A HN 0.705 nan 8.150 nan 0.000 0.502 1117 K N 1.053 121.445 120.400 -0.013 0.000 2.160 1117 K HA -0.159 4.181 4.320 0.032 0.000 0.206 1117 K C 2.017 178.619 176.600 0.004 0.000 1.047 1117 K CA 2.564 58.846 56.287 -0.009 0.000 0.930 1117 K CB -0.983 nan 32.500 nan 0.000 0.720 1117 K HN 1.628 nan 8.250 nan 0.000 0.450 1118 S N -0.582 115.123 115.700 0.010 0.000 2.575 1118 S HA 0.181 4.670 4.470 0.032 0.000 0.215 1118 S C 0.791 175.408 174.600 0.028 0.000 0.966 1118 S CA 0.259 58.471 58.200 0.019 0.000 0.911 1118 S CB -0.351 62.860 63.200 0.018 0.000 0.780 1118 S HN 0.348 nan 8.310 nan 0.000 0.514 1119 V N 2.428 122.357 119.914 0.025 0.000 2.788 1119 V HA 0.154 4.293 4.120 0.032 0.000 0.307 1119 V C 0.994 177.121 176.094 0.055 0.000 1.069 1119 V CA 0.569 62.892 62.300 0.039 0.000 1.173 1119 V CB 0.503 32.346 31.823 0.032 0.000 0.925 1119 V HN 0.660 nan 8.190 nan 0.000 0.492 1120 M N 5.129 124.771 119.600 0.070 0.000 2.465 1120 M HA 0.269 4.768 4.480 0.032 0.000 0.249 1120 M C 0.269 176.636 176.300 0.112 0.000 1.130 1120 M CA 0.365 55.715 55.300 0.085 0.000 1.067 1120 M CB 0.600 33.249 32.600 0.082 0.000 1.394 1120 M HN 0.611 nan 8.290 nan 0.000 0.483 1121 C N 0.222 119.594 119.300 0.120 0.000 2.832 1121 C HA 0.633 5.112 4.460 0.032 0.000 0.383 1121 C C -0.791 174.289 174.990 0.150 0.000 1.046 1121 C CA -0.312 58.797 59.018 0.153 0.000 1.242 1121 C CB 1.266 29.107 27.740 0.168 0.000 1.693 1121 C HN 0.335 nan 8.230 nan 0.000 0.497 1122 T N 4.641 119.302 114.554 0.179 0.000 3.105 1122 T HA 0.514 4.883 4.350 0.032 0.000 0.321 1122 T C -1.744 173.093 174.700 0.228 0.000 1.135 1122 T CA -0.184 62.014 62.100 0.163 0.000 1.053 1122 T CB 1.001 69.917 68.868 0.079 0.000 1.133 1122 T HN 0.757 nan 8.240 nan 0.000 0.463 1123 Y N 3.747 124.063 120.300 0.028 0.000 2.323 1123 Y HA 0.649 5.217 4.550 0.031 0.000 0.331 1123 Y C 0.103 175.979 175.900 -0.041 0.000 1.092 1123 Y CA -0.609 57.434 58.100 -0.095 0.000 1.150 1123 Y CB 1.549 39.819 38.460 -0.316 0.000 1.200 1123 Y HN 0.549 nan 8.280 nan 0.000 0.472 1124 S N 8.301 123.564 115.700 -0.729 0.000 2.461 1124 S HA 0.371 4.861 4.470 0.032 0.000 0.322 1124 S C -2.042 171.994 174.600 -0.939 0.000 1.063 1124 S CA -1.762 56.101 58.200 -0.561 0.000 1.120 1124 S CB 0.860 63.964 63.200 -0.160 0.000 0.968 1124 S HN 0.640 nan 8.310 nan 0.000 0.467 1125 P HA -0.064 nan 4.420 nan 0.000 0.214 1125 P C -1.503 175.673 177.300 -0.207 0.000 1.163 1125 P CA 1.327 64.232 63.100 -0.325 0.000 0.889 1125 P CB -0.865 30.795 31.700 -0.067 0.000 0.790 1126 P HA -0.079 nan 4.420 nan 0.000 0.219 1126 P C 1.190 178.443 177.300 -0.079 0.000 1.146 1126 P CA 1.326 64.374 63.100 -0.087 0.000 0.808 1126 P CB -0.451 31.208 31.700 -0.069 0.000 0.779 1127 L N -2.063 119.091 121.223 -0.114 0.000 2.607 1127 L HA 0.215 4.574 4.340 0.032 0.000 0.228 1127 L C 0.550 177.371 176.870 -0.083 0.000 1.123 1127 L CA -0.094 54.706 54.840 -0.066 0.000 0.890 1127 L CB -1.047 41.007 42.059 -0.008 0.000 1.103 1127 L HN -0.038 nan 8.230 nan 0.000 0.468 1128 N N 2.016 120.623 118.700 -0.155 0.000 2.699 1128 N HA -0.267 4.492 4.740 0.032 0.000 0.256 1128 N C -0.241 175.262 175.510 -0.013 0.000 0.993 1128 N CA 0.810 53.829 53.050 -0.051 0.000 0.759 1128 N CB -0.669 37.888 38.487 0.118 0.000 0.906 1128 N HN 0.469 nan 8.380 nan 0.000 0.541 1129 K N 0.696 120.956 120.400 -0.234 0.000 2.482 1129 K HA 0.492 4.831 4.320 0.032 0.000 0.251 1129 K C -1.276 175.206 176.600 -0.197 0.000 0.936 1129 K CA -0.957 55.229 56.287 -0.169 0.000 0.791 1129 K CB 0.898 33.253 32.500 -0.242 0.000 1.213 1129 K HN 0.135 nan 8.250 nan 0.000 0.428 1130 L N 4.984 126.154 121.223 -0.087 0.000 2.289 1130 L HA 0.513 4.872 4.340 0.032 0.000 0.285 1130 L C -1.631 175.080 176.870 -0.265 0.000 1.049 1130 L CA 0.182 55.004 54.840 -0.030 0.000 0.804 1130 L CB 0.413 42.524 42.059 0.086 0.000 1.195 1130 L HN 0.521 nan 8.230 nan 0.000 0.428 1131 F N 4.996 124.948 119.950 0.002 0.000 2.427 1131 F HA 0.596 5.144 4.527 0.035 0.000 0.346 1131 F C 0.254 176.070 175.800 0.026 0.000 1.120 1131 F CA -0.425 57.573 58.000 -0.004 0.000 1.033 1131 F CB 1.302 40.294 39.000 -0.013 0.000 1.126 1131 F HN 0.720 nan 8.300 nan 0.000 0.462 1132 C N 1.040 120.430 119.300 0.149 0.000 3.239 1132 C HA 0.627 5.107 4.460 0.032 0.000 0.317 1132 C C -0.833 174.230 174.990 0.123 0.000 1.310 1132 C CA -1.137 57.968 59.018 0.146 0.000 1.371 1132 C CB 1.211 29.048 27.740 0.162 0.000 1.714 1132 C HN 0.850 nan 8.230 nan 0.000 0.473 1133 Q N 0.694 120.570 119.800 0.127 0.000 2.312 1133 Q HA 0.483 4.842 4.340 0.032 0.000 0.236 1133 Q C -0.256 175.813 176.000 0.115 0.000 0.965 1133 Q CA -0.618 55.250 55.803 0.108 0.000 0.894 1133 Q CB 1.063 29.858 28.738 0.095 0.000 1.225 1133 Q HN 0.720 nan 8.270 nan 0.000 0.478 1134 L N 1.645 122.924 121.223 0.092 0.000 2.513 1134 L HA 0.112 4.472 4.340 0.032 0.000 0.272 1134 L C 0.334 177.253 176.870 0.081 0.000 1.187 1134 L CA 1.509 56.396 54.840 0.079 0.000 0.895 1134 L CB -0.143 41.941 42.059 0.042 0.000 1.147 1134 L HN 0.849 nan 8.230 nan 0.000 0.483 1135 A N 2.786 125.665 122.820 0.098 0.000 2.829 1135 A HA -0.232 4.107 4.320 0.032 0.000 0.267 1135 A C 0.692 178.340 177.584 0.105 0.000 1.370 1135 A CA 1.454 53.545 52.037 0.090 0.000 0.900 1135 A CB -2.302 16.724 19.000 0.044 0.000 1.044 1135 A HN 0.701 nan 8.150 nan 0.000 0.691 1136 K N 0.608 121.089 120.400 0.135 0.000 2.174 1136 K HA 0.384 4.723 4.320 0.032 0.000 0.275 1136 K C 0.220 176.924 176.600 0.173 0.000 1.015 1136 K CA -0.202 56.165 56.287 0.133 0.000 0.933 1136 K CB 0.669 33.245 32.500 0.127 0.000 1.025 1136 K HN 0.302 nan 8.250 nan 0.000 0.463 1137 T N 1.940 116.585 114.554 0.151 0.000 2.916 1137 T HA 0.053 4.423 4.350 0.032 0.000 0.303 1137 T C -0.157 174.683 174.700 0.233 0.000 1.025 1137 T CA 0.047 62.259 62.100 0.186 0.000 1.142 1137 T CB -0.073 68.879 68.868 0.141 0.000 0.947 1137 T HN 0.529 nan 8.240 nan 0.000 0.544 1138 C N 7.726 127.193 119.300 0.279 0.000 2.321 1138 C HA 0.431 4.910 4.460 0.032 0.000 0.323 1138 C C -2.199 172.907 174.990 0.193 0.000 1.191 1138 C CA -1.812 57.373 59.018 0.279 0.000 1.455 1138 C CB 0.641 28.615 27.740 0.390 0.000 2.083 1138 C HN 0.621 nan 8.230 nan 0.000 0.442 1139 P HA 0.292 nan 4.420 nan 0.000 0.287 1139 P C -0.707 176.502 177.300 -0.152 0.000 1.294 1139 P CA 0.242 63.233 63.100 -0.182 0.000 0.776 1139 P CB 1.149 32.762 31.700 -0.144 0.000 0.889 1140 V N 5.115 124.907 119.914 -0.203 0.000 2.459 1140 V HA 0.276 4.415 4.120 0.032 0.000 0.295 1140 V C 0.441 176.342 176.094 -0.322 0.000 1.029 1140 V CA -0.547 61.566 62.300 -0.312 0.000 0.874 1140 V CB 1.602 33.402 31.823 -0.039 0.000 0.985 1140 V HN 0.469 nan 8.190 nan 0.000 0.438 1141 Q N 4.266 123.790 119.800 -0.460 0.000 2.241 1141 Q HA 0.634 4.993 4.340 0.032 0.000 0.254 1141 Q C -1.169 174.717 176.000 -0.189 0.000 0.917 1141 Q CA -0.482 55.145 55.803 -0.292 0.000 0.919 1141 Q CB 2.098 30.615 28.738 -0.367 0.000 1.237 1141 Q HN 0.595 nan 8.270 nan 0.000 0.434 1142 L N 2.250 123.399 121.223 -0.124 0.000 2.272 1142 L HA 0.477 4.836 4.340 0.032 0.000 0.289 1142 L C -1.018 175.758 176.870 -0.158 0.000 1.032 1142 L CA -0.633 54.172 54.840 -0.058 0.000 0.810 1142 L CB 0.391 42.581 42.059 0.219 0.000 1.205 1142 L HN 0.512 nan 8.230 nan 0.000 0.422 1143 W N 3.679 124.742 121.300 -0.395 0.000 2.632 1143 W HA 0.662 5.341 4.660 0.031 0.000 0.328 1143 W C -0.392 175.968 176.519 -0.265 0.000 1.044 1143 W CA -0.717 56.398 57.345 -0.385 0.000 1.225 1143 W CB 1.959 30.934 29.460 -0.807 0.000 1.396 1143 W HN 0.233 nan 8.180 nan 0.000 0.499 1144 V N -0.069 119.955 119.914 0.182 0.000 3.007 1144 V HA 0.659 4.798 4.120 0.032 0.000 0.311 1144 V C 0.353 176.583 176.094 0.226 0.000 1.120 1144 V CA -0.680 61.751 62.300 0.219 0.000 0.980 1144 V CB 1.692 33.628 31.823 0.189 0.000 1.033 1144 V HN 0.618 nan 8.190 nan 0.000 0.429 1145 S N 0.870 116.700 115.700 0.216 0.000 2.503 1145 S HA 0.685 5.174 4.470 0.032 0.000 0.215 1145 S C 0.669 175.360 174.600 0.151 0.000 1.003 1145 S CA 0.388 58.694 58.200 0.177 0.000 0.910 1145 S CB 0.260 63.547 63.200 0.145 0.000 0.790 1145 S HN 2.001 nan 8.310 nan 0.000 0.514 1146 A N 0.945 123.876 122.820 0.186 0.000 2.539 1146 A HA 0.687 5.026 4.320 0.032 0.000 0.296 1146 A C -0.444 177.273 177.584 0.223 0.000 1.073 1146 A CA -0.676 51.481 52.037 0.201 0.000 0.700 1146 A CB 1.005 20.134 19.000 0.215 0.000 1.296 1146 A HN 0.120 nan 8.150 nan 0.000 0.405 1147 T N 4.034 118.677 114.554 0.148 0.000 2.814 1147 T HA 0.451 4.820 4.350 0.032 0.000 0.297 1147 T C -2.275 172.356 174.700 -0.114 0.000 0.956 1147 T CA -0.218 61.916 62.100 0.057 0.000 1.123 1147 T CB 0.364 69.275 68.868 0.070 0.000 0.902 1147 T HN 0.446 nan 8.240 nan 0.000 0.528 1148 P HA 0.233 nan 4.420 nan 0.000 0.271 1148 P C -2.390 174.658 177.300 -0.419 0.000 1.233 1148 P CA -1.295 61.264 63.100 -0.901 0.000 0.789 1148 P CB -0.446 30.698 31.700 -0.928 0.000 0.951 1149 P HA 0.095 nan 4.420 nan 0.000 0.270 1149 P C -0.510 176.731 177.300 -0.098 0.000 1.223 1149 P CA -0.006 63.009 63.100 -0.141 0.000 0.785 1149 P CB 0.139 31.784 31.700 -0.091 0.000 0.923 1150 A N 1.837 124.628 122.820 -0.049 0.000 2.520 1150 A HA 0.400 4.739 4.320 0.032 0.000 0.235 1150 A C 1.489 179.047 177.584 -0.043 0.000 1.065 1150 A CA 0.677 52.693 52.037 -0.034 0.000 0.764 1150 A CB -1.381 17.601 19.000 -0.030 0.000 1.002 1150 A HN 0.922 nan 8.150 nan 0.000 0.502 1151 G N 1.160 109.937 108.800 -0.039 0.000 2.148 1151 G HA2 -0.204 3.776 3.960 0.032 0.000 0.254 1151 G HA3 -0.204 3.776 3.960 0.032 0.000 0.254 1151 G C 0.484 175.357 174.900 -0.045 0.000 0.981 1151 G CA 0.480 45.552 45.100 -0.047 0.000 0.670 1151 G HN 1.147 nan 8.290 nan 0.000 0.528 1152 S N -0.480 115.196 115.700 -0.040 0.000 2.593 1152 S HA 0.709 5.198 4.470 0.032 0.000 0.269 1152 S C 0.690 175.285 174.600 -0.008 0.000 1.334 1152 S CA -0.037 58.122 58.200 -0.069 0.000 1.015 1152 S CB 1.129 64.220 63.200 -0.182 0.000 0.912 1152 S HN 0.593 nan 8.310 nan 0.000 0.541 1153 R N 0.058 120.535 120.500 -0.039 0.000 2.795 1153 R HA 0.669 5.029 4.340 0.032 0.000 0.275 1153 R C -1.728 174.562 176.300 -0.016 0.000 0.981 1153 R CA -0.740 55.356 56.100 -0.008 0.000 0.917 1153 R CB 1.753 32.038 30.300 -0.024 0.000 1.202 1153 R HN 0.367 nan 8.270 nan 0.000 0.469 1154 V N 2.055 121.992 119.914 0.037 0.000 2.407 1154 V HA 0.474 4.613 4.120 0.032 0.000 0.291 1154 V C -0.304 175.840 176.094 0.083 0.000 1.018 1154 V CA -0.764 61.575 62.300 0.065 0.000 0.842 1154 V CB 1.478 33.398 31.823 0.162 0.000 0.996 1154 V HN 0.600 nan 8.190 nan 0.000 0.426 1155 R N 3.359 123.898 120.500 0.065 0.000 2.532 1155 R HA 0.840 5.199 4.340 0.032 0.000 0.295 1155 R C -0.623 175.723 176.300 0.076 0.000 0.968 1155 R CA -0.362 55.773 56.100 0.060 0.000 0.916 1155 R CB 1.793 32.106 30.300 0.021 0.000 1.124 1155 R HN 0.810 nan 8.270 nan 0.000 0.463 1156 A N 5.112 127.960 122.820 0.046 0.000 2.355 1156 A HA 0.609 4.948 4.320 0.032 0.000 0.317 1156 A C -1.027 176.518 177.584 -0.066 0.000 1.094 1156 A CA -0.780 51.218 52.037 -0.065 0.000 0.764 1156 A CB 1.509 20.327 19.000 -0.303 0.000 1.230 1156 A HN 0.811 nan 8.150 nan 0.000 0.448 1157 M N 2.374 121.923 119.600 -0.085 0.000 2.484 1157 M HA 0.690 5.189 4.480 0.032 0.000 0.289 1157 M C -0.912 175.320 176.300 -0.112 0.000 1.206 1157 M CA -0.546 54.710 55.300 -0.073 0.000 0.892 1157 M CB 2.059 34.630 32.600 -0.050 0.000 1.712 1157 M HN 0.907 nan 8.290 nan 0.000 0.462 1158 A N 4.736 127.488 122.820 -0.112 0.000 2.306 1158 A HA 0.842 5.181 4.320 0.032 0.000 0.314 1158 A C -0.827 176.633 177.584 -0.206 0.000 1.164 1158 A CA -0.747 51.197 52.037 -0.155 0.000 0.822 1158 A CB 0.465 19.390 19.000 -0.126 0.000 1.130 1158 A HN 0.910 nan 8.150 nan 0.000 0.496 1159 I N -1.773 118.662 120.570 -0.225 0.000 2.865 1159 I HA 0.609 4.799 4.170 0.032 0.000 0.302 1159 I C -1.352 174.603 176.117 -0.270 0.000 1.140 1159 I CA -1.133 60.029 61.300 -0.230 0.000 1.021 1159 I CB 1.571 39.511 38.000 -0.101 0.000 1.233 1159 I HN 0.555 nan 8.210 nan 0.000 0.427 1160 Y N 3.093 123.391 120.300 -0.003 0.000 2.511 1160 Y HA 0.113 4.669 4.550 0.010 0.000 0.332 1160 Y C 1.552 177.464 175.900 0.019 0.000 1.177 1160 Y CA 0.092 58.203 58.100 0.019 0.000 1.422 1160 Y CB 0.615 39.120 38.460 0.075 0.000 1.271 1160 Y HN 0.656 nan 8.280 nan 0.000 0.550 1161 K N 2.502 123.004 120.400 0.171 0.000 2.025 1161 K HA -0.119 4.220 4.320 0.032 0.000 0.207 1161 K C 0.523 177.183 176.600 0.100 0.000 1.049 1161 K CA 0.885 57.227 56.287 0.092 0.000 0.933 1161 K CB 0.035 32.572 32.500 0.061 0.000 0.714 1161 K HN 0.578 nan 8.250 nan 0.000 0.438 1162 K N 0.881 121.365 120.400 0.141 0.000 2.350 1162 K HA -0.019 4.320 4.320 0.032 0.000 0.279 1162 K C 0.840 177.450 176.600 0.017 0.000 1.027 1162 K CA -0.035 56.297 56.287 0.075 0.000 0.969 1162 K CB 1.360 33.920 32.500 0.100 0.000 0.954 1162 K HN 0.007 nan 8.250 nan 0.000 0.474 1163 S N 2.837 118.521 115.700 -0.027 0.000 2.374 1163 S HA -0.230 4.260 4.470 0.032 0.000 0.227 1163 S C 1.682 176.225 174.600 -0.095 0.000 1.037 1163 S CA 2.010 60.187 58.200 -0.039 0.000 1.024 1163 S CB -0.131 63.046 63.200 -0.039 0.000 0.861 1163 S HN 0.789 nan 8.310 nan 0.000 0.456 1164 Q N -1.116 118.549 119.800 -0.225 0.000 2.364 1164 Q HA -0.084 4.276 4.340 0.032 0.000 0.207 1164 Q C 0.928 176.699 176.000 -0.381 0.000 0.970 1164 Q CA 1.637 57.243 55.803 -0.329 0.000 0.888 1164 Q CB -0.481 27.986 28.738 -0.450 0.000 0.951 1164 Q HN 0.777 nan 8.270 nan 0.000 0.469 1165 H N -0.762 118.298 119.070 -0.017 0.000 2.652 1165 H HA 0.263 4.839 4.556 0.033 0.000 0.274 1165 H C 1.517 176.910 175.328 0.107 0.000 1.021 1165 H CA -0.034 55.989 56.048 -0.042 0.000 1.187 1165 H CB 0.442 30.070 29.762 -0.224 0.000 1.505 1165 H HN 0.150 nan 8.280 nan 0.000 0.530 1166 M N 1.179 120.878 119.600 0.165 0.000 2.358 1166 M HA -0.121 4.379 4.480 0.032 0.000 0.264 1166 M C 1.665 178.046 176.300 0.135 0.000 1.064 1166 M CA 1.524 56.923 55.300 0.166 0.000 1.093 1166 M CB 0.108 32.757 32.600 0.083 0.000 1.401 1166 M HN 0.329 nan 8.290 nan 0.000 0.440 1167 T N -2.605 112.012 114.554 0.106 0.000 3.113 1167 T HA 0.025 4.395 4.350 0.032 0.000 0.256 1167 T C 0.585 175.350 174.700 0.108 0.000 1.131 1167 T CA -0.042 62.108 62.100 0.083 0.000 1.074 1167 T CB -0.282 68.619 68.868 0.056 0.000 0.944 1167 T HN 0.487 nan 8.240 nan 0.000 0.516 1168 E N 1.683 121.989 120.200 0.177 0.000 2.259 1168 E HA 0.332 4.701 4.350 0.032 0.000 0.281 1168 E C -0.626 176.088 176.600 0.190 0.000 1.037 1168 E CA -0.608 55.906 56.400 0.190 0.000 0.854 1168 E CB 1.009 30.837 29.700 0.213 0.000 1.051 1168 E HN 0.091 nan 8.360 nan 0.000 0.409 1169 V N 4.998 124.960 119.914 0.080 0.000 2.599 1169 V HA -0.057 4.082 4.120 0.032 0.000 0.300 1169 V C 0.227 176.301 176.094 -0.033 0.000 1.034 1169 V CA -0.096 62.185 62.300 -0.032 0.000 1.115 1169 V CB 0.920 32.682 31.823 -0.102 0.000 0.934 1169 V HN 0.474 nan 8.190 nan 0.000 0.485 1170 V N 7.842 127.635 119.914 -0.201 0.000 2.470 1170 V HA 0.387 4.526 4.120 0.032 0.000 0.276 1170 V C 0.517 176.515 176.094 -0.159 0.000 1.040 1170 V CA -0.038 62.103 62.300 -0.265 0.000 1.008 1170 V CB 0.203 31.737 31.823 -0.482 0.000 0.990 1170 V HN 1.067 nan 8.190 nan 0.000 0.477 1171 R N 3.916 124.404 120.500 -0.021 0.000 2.795 1171 R HA 0.681 5.040 4.340 0.032 0.000 0.268 1171 R C -0.824 175.548 176.300 0.121 0.000 1.041 1171 R CA -1.247 54.886 56.100 0.055 0.000 0.927 1171 R CB 1.758 32.095 30.300 0.061 0.000 1.235 1171 R HN 0.437 nan 8.270 nan 0.000 0.463 1172 R N 0.253 120.848 120.500 0.159 0.000 2.679 1172 R HA 0.198 4.557 4.340 0.032 0.000 0.269 1172 R C 0.381 176.778 176.300 0.161 0.000 1.076 1172 R CA -0.225 55.973 56.100 0.164 0.000 1.160 1172 R CB 0.306 30.706 30.300 0.168 0.000 1.054 1172 R HN 0.784 nan 8.270 nan 0.000 0.507 1173 C N 0.861 120.274 119.300 0.189 0.000 2.727 1173 C HA 0.171 4.651 4.460 0.032 0.000 0.401 1173 C C -1.212 173.860 174.990 0.136 0.000 1.294 1173 C CA -1.483 57.629 59.018 0.157 0.000 2.134 1173 C CB 0.329 28.168 27.740 0.166 0.000 2.724 1173 C HN 0.622 nan 8.230 nan 0.000 0.677 1174 P HA -0.140 nan 4.420 nan 0.000 0.216 1174 P C 1.448 178.793 177.300 0.076 0.000 1.150 1174 P CA 2.076 65.224 63.100 0.079 0.000 0.837 1174 P CB -0.284 31.453 31.700 0.062 0.000 0.786 1175 H N -1.108 117.942 119.070 -0.034 0.000 2.353 1175 H HA -0.136 4.436 4.556 0.028 0.000 0.300 1175 H C 1.867 177.141 175.328 -0.091 0.000 1.090 1175 H CA 1.926 57.915 56.048 -0.099 0.000 1.327 1175 H CB -0.743 28.900 29.762 -0.198 0.000 1.383 1175 H HN 0.232 nan 8.280 nan 0.000 0.508 1176 H N -0.646 118.396 119.070 -0.048 0.000 2.395 1176 H HA -0.042 4.529 4.556 0.026 0.000 0.299 1176 H C 2.250 177.531 175.328 -0.077 0.000 1.070 1176 H CA 0.984 56.964 56.048 -0.114 0.000 1.356 1176 H CB 0.162 29.943 29.762 0.031 0.000 1.401 1176 H HN 0.568 nan 8.280 nan 0.000 0.524 1177 E N 1.396 121.654 120.200 0.097 0.000 2.160 1177 E HA -0.193 4.176 4.350 0.032 0.000 0.195 1177 E C 1.448 178.052 176.600 0.006 0.000 0.991 1177 E CA 0.952 57.387 56.400 0.058 0.000 0.810 1177 E CB 0.135 29.877 29.700 0.070 0.000 0.742 1177 E HN 0.445 nan 8.360 nan 0.000 0.466 1178 R N -0.181 120.299 120.500 -0.034 0.000 2.317 1178 R HA 0.077 4.436 4.340 0.032 0.000 0.208 1178 R C 2.030 178.282 176.300 -0.079 0.000 0.914 1178 R CA 0.494 56.566 56.100 -0.046 0.000 1.060 1178 R CB 0.059 30.337 30.300 -0.037 0.000 1.015 1178 R HN 0.360 nan 8.270 nan 0.000 0.498 1179 C N -0.921 118.313 119.300 -0.109 0.000 2.626 1179 C HA 0.263 4.742 4.460 0.032 0.000 0.266 1179 C C 0.769 175.731 174.990 -0.047 0.000 1.317 1179 C CA -0.556 58.392 59.018 -0.116 0.000 1.716 1179 C CB -0.650 26.993 27.740 -0.162 0.000 1.819 1179 C HN 0.378 nan 8.230 nan 0.000 0.578 1180 S N 1.421 117.100 115.700 -0.035 0.000 3.672 1180 S HA -0.158 4.332 4.470 0.032 0.000 0.319 1180 S C -0.062 174.525 174.600 -0.022 0.000 1.151 1180 S CA 1.175 59.359 58.200 -0.027 0.000 0.911 1180 S CB -1.915 61.272 63.200 -0.022 0.000 0.939 1180 S HN 1.011 nan 8.310 nan 0.000 0.524 1181 D N 0.354 120.743 120.400 -0.019 0.000 2.460 1181 D HA 0.413 5.072 4.640 0.032 0.000 0.229 1181 D C 0.894 177.174 176.300 -0.033 0.000 1.170 1181 D CA 0.304 54.294 54.000 -0.017 0.000 0.827 1181 D CB -0.416 40.382 40.800 -0.004 0.000 0.973 1181 D HN 0.531 nan 8.370 nan 0.000 0.496 1182 G N 0.740 109.512 108.800 -0.048 0.000 2.594 1182 G HA2 0.247 4.226 3.960 0.032 0.000 0.243 1182 G HA3 0.247 4.226 3.960 0.032 0.000 0.243 1182 G C 0.456 175.316 174.900 -0.067 0.000 1.229 1182 G CA -0.369 44.686 45.100 -0.075 0.000 0.843 1182 G HN 0.211 nan 8.290 nan 0.000 0.578 1183 D N -1.628 118.721 120.400 -0.085 0.000 2.369 1183 D HA 0.209 4.868 4.640 0.032 0.000 0.211 1183 D C 1.555 177.814 176.300 -0.068 0.000 1.077 1183 D CA 0.540 54.501 54.000 -0.065 0.000 0.842 1183 D CB 0.112 40.880 40.800 -0.054 0.000 0.947 1183 D HN 1.046 nan 8.370 nan 0.000 0.509 1184 G N 0.170 108.918 108.800 -0.087 0.000 2.175 1184 G HA2 -0.276 3.703 3.960 0.032 0.000 0.244 1184 G HA3 -0.276 3.703 3.960 0.032 0.000 0.244 1184 G C 0.722 175.568 174.900 -0.090 0.000 0.982 1184 G CA 0.524 45.578 45.100 -0.077 0.000 0.641 1184 G HN 0.408 nan 8.290 nan 0.000 0.527 1185 L N -0.670 120.474 121.223 -0.131 0.000 2.638 1185 L HA 0.614 4.973 4.340 0.032 0.000 0.195 1185 L C 1.692 178.332 176.870 -0.383 0.000 1.065 1185 L CA 0.499 55.264 54.840 -0.125 0.000 0.859 1185 L CB -0.295 41.770 42.059 0.009 0.000 1.269 1185 L HN 0.345 nan 8.230 nan 0.000 0.484 1186 A N 1.459 123.880 122.820 -0.664 0.000 2.409 1186 A HA 0.495 4.834 4.320 0.032 0.000 0.262 1186 A C -2.330 174.837 177.584 -0.694 0.000 1.113 1186 A CA -1.038 50.242 52.037 -1.263 0.000 0.790 1186 A CB -0.470 17.898 19.000 -1.055 0.000 1.046 1186 A HN -0.038 nan 8.150 nan 0.000 0.496 1187 P HA 0.102 nan 4.420 nan 0.000 0.267 1187 P C -1.813 175.345 177.300 -0.236 0.000 1.200 1187 P CA -0.993 61.879 63.100 -0.380 0.000 0.772 1187 P CB 0.280 31.749 31.700 -0.384 0.000 0.855 1188 P HA -0.141 nan 4.420 nan 0.000 0.225 1188 P C 0.702 178.018 177.300 0.027 0.000 1.148 1188 P CA 1.406 64.478 63.100 -0.047 0.000 0.779 1188 P CB 0.180 31.864 31.700 -0.027 0.000 0.780 1189 Q N -1.651 118.193 119.800 0.072 0.000 2.398 1189 Q HA -0.004 4.355 4.340 0.032 0.000 0.204 1189 Q C 0.346 176.471 176.000 0.209 0.000 0.932 1189 Q CA 0.476 56.370 55.803 0.153 0.000 0.916 1189 Q CB -0.717 28.131 28.738 0.183 0.000 1.024 1189 Q HN 0.443 nan 8.270 nan 0.000 0.504 1190 H N 0.106 119.140 119.070 -0.059 0.000 2.767 1190 H HA 0.022 4.600 4.556 0.037 0.000 0.316 1190 H C 0.662 176.048 175.328 0.096 0.000 1.059 1190 H CA -0.363 55.705 56.048 0.033 0.000 1.461 1190 H CB 0.901 30.651 29.762 -0.019 0.000 1.475 1190 H HN 0.046 nan 8.280 nan 0.000 0.531 1191 L N 4.015 125.363 121.223 0.209 0.000 2.044 1191 L HA 0.112 4.471 4.340 0.032 0.000 0.205 1191 L C 0.306 177.240 176.870 0.106 0.000 1.075 1191 L CA 1.505 56.434 54.840 0.149 0.000 0.747 1191 L CB 0.024 42.161 42.059 0.130 0.000 0.903 1191 L HN 0.527 nan 8.230 nan 0.000 0.435 1192 I N 0.965 121.588 120.570 0.088 0.000 2.342 1192 I HA 0.247 4.436 4.170 0.032 0.000 0.291 1192 I C 0.058 176.285 176.117 0.184 0.000 1.010 1192 I CA -0.283 60.997 61.300 -0.033 0.000 1.308 1192 I CB 0.838 38.753 38.000 -0.142 0.000 1.400 1192 I HN 0.122 nan 8.210 nan 0.000 0.488 1193 R N 4.364 124.958 120.500 0.157 0.000 2.832 1193 R HA 0.767 5.127 4.340 0.032 0.000 0.271 1193 R C -1.140 175.308 176.300 0.246 0.000 0.996 1193 R CA -0.939 55.338 56.100 0.295 0.000 0.977 1193 R CB 2.617 33.028 30.300 0.185 0.000 1.168 1193 R HN 0.320 nan 8.270 nan 0.000 0.482 1194 V N 1.129 121.176 119.914 0.222 0.000 2.667 1194 V HA 0.324 4.463 4.120 0.032 0.000 0.308 1194 V C -0.262 175.867 176.094 0.057 0.000 1.048 1194 V CA -0.611 61.732 62.300 0.071 0.000 0.928 1194 V CB 1.814 33.612 31.823 -0.041 0.000 1.004 1194 V HN 0.719 nan 8.190 nan 0.000 0.444 1195 E N 1.571 121.782 120.200 0.018 0.000 2.256 1195 E HA 0.582 4.952 4.350 0.032 0.000 0.267 1195 E C 0.598 177.176 176.600 -0.036 0.000 0.892 1195 E CA 0.180 56.579 56.400 -0.002 0.000 0.775 1195 E CB 1.774 31.469 29.700 -0.009 0.000 1.207 1195 E HN 0.984 nan 8.360 nan 0.000 0.420 1196 G N 2.864 111.626 108.800 -0.064 0.000 2.137 1196 G HA2 -0.243 3.737 3.960 0.032 0.000 0.237 1196 G HA3 -0.243 3.737 3.960 0.032 0.000 0.237 1196 G C -0.331 174.532 174.900 -0.062 0.000 1.002 1196 G CA 0.225 45.274 45.100 -0.085 0.000 0.702 1196 G HN 0.473 nan 8.290 nan 0.000 0.515 1197 N N -0.291 118.369 118.700 -0.067 0.000 2.346 1197 N HA 0.472 5.231 4.740 0.032 0.000 0.289 1197 N C 1.293 176.704 175.510 -0.165 0.000 1.027 1197 N CA -0.700 52.302 53.050 -0.080 0.000 0.864 1197 N CB 1.459 39.922 38.487 -0.039 0.000 1.370 1197 N HN 0.018 nan 8.380 nan 0.000 0.481 1198 L N 2.634 123.639 121.223 -0.363 0.000 2.478 1198 L HA 0.049 4.408 4.340 0.032 0.000 0.223 1198 L C 0.063 176.551 176.870 -0.638 0.000 1.140 1198 L CA 0.741 55.221 54.840 -0.600 0.000 0.842 1198 L CB -0.120 41.370 42.059 -0.948 0.000 0.953 1198 L HN 0.563 nan 8.230 nan 0.000 0.452 1199 Y N -0.921 119.362 120.300 -0.027 0.000 2.669 1199 Y HA 0.314 4.883 4.550 0.031 0.000 0.302 1199 Y C -2.182 173.693 175.900 -0.041 0.000 1.000 1199 Y CA -2.812 55.271 58.100 -0.028 0.000 1.222 1199 Y CB -0.595 37.844 38.460 -0.034 0.000 1.209 1199 Y HN -0.005 nan 8.280 nan 0.000 0.571 1200 P HA 0.172 nan 4.420 nan 0.000 0.278 1200 P C -0.500 176.755 177.300 -0.075 0.000 1.238 1200 P CA -0.141 62.919 63.100 -0.066 0.000 0.794 1200 P CB 1.682 33.309 31.700 -0.121 0.000 0.955 1201 E N 1.616 121.714 120.200 -0.171 0.000 2.165 1201 E HA 0.288 4.657 4.350 0.032 0.000 0.266 1201 E C -1.047 175.424 176.600 -0.215 0.000 0.889 1201 E CA -0.501 55.844 56.400 -0.092 0.000 0.756 1201 E CB 1.011 30.695 29.700 -0.028 0.000 1.131 1201 E HN 0.407 nan 8.360 nan 0.000 0.411 1202 Y N 3.010 123.298 120.300 -0.020 0.000 2.367 1202 Y HA 0.327 4.895 4.550 0.030 0.000 0.342 1202 Y C -0.025 175.900 175.900 0.041 0.000 0.979 1202 Y CA -0.399 57.673 58.100 -0.046 0.000 1.161 1202 Y CB 0.644 38.910 38.460 -0.323 0.000 1.155 1202 Y HN 0.272 nan 8.280 nan 0.000 0.503 1203 L N 3.081 124.471 121.223 0.278 0.000 2.341 1203 L HA 0.589 4.948 4.340 0.032 0.000 0.267 1203 L C -0.548 176.487 176.870 0.275 0.000 1.009 1203 L CA -0.981 53.986 54.840 0.211 0.000 0.819 1203 L CB 2.454 44.577 42.059 0.107 0.000 1.323 1203 L HN 0.506 nan 8.230 nan 0.000 0.425 1204 E N 1.181 121.499 120.200 0.196 0.000 2.218 1204 E HA 0.183 4.552 4.350 0.032 0.000 0.263 1204 E C -1.465 175.166 176.600 0.052 0.000 0.879 1204 E CA -0.695 55.822 56.400 0.195 0.000 0.762 1204 E CB 1.857 31.713 29.700 0.260 0.000 1.166 1204 E HN 0.607 nan 8.360 nan 0.000 0.415 1205 D N 2.561 122.953 120.400 -0.015 0.000 2.424 1205 D HA 0.010 4.669 4.640 0.032 0.000 0.244 1205 D C 1.049 177.135 176.300 -0.358 0.000 1.134 1205 D CA 0.051 53.968 54.000 -0.139 0.000 0.881 1205 D CB 0.825 41.547 40.800 -0.130 0.000 1.191 1205 D HN 0.353 nan 8.370 nan 0.000 0.445 1206 R N 2.413 122.732 120.500 -0.303 0.000 2.276 1206 R HA -0.050 4.309 4.340 0.032 0.000 0.203 1206 R C 1.062 176.987 176.300 -0.626 0.000 1.017 1206 R CA 0.890 56.752 56.100 -0.397 0.000 1.010 1206 R CB 0.105 30.307 30.300 -0.164 0.000 0.900 1206 R HN 0.657 nan 8.270 nan 0.000 0.469 1207 Q N -1.066 118.418 119.800 -0.526 0.000 2.471 1207 Q HA 0.017 4.376 4.340 0.032 0.000 0.241 1207 Q C 1.676 177.447 176.000 -0.382 0.000 0.886 1207 Q CA 1.148 56.714 55.803 -0.395 0.000 0.953 1207 Q CB 0.580 29.224 28.738 -0.157 0.000 1.108 1207 Q HN 0.283 nan 8.270 nan 0.000 0.575 1208 T N -2.762 111.601 114.554 -0.319 0.000 3.037 1208 T HA 0.081 4.450 4.350 0.032 0.000 0.251 1208 T C 0.429 175.156 174.700 0.045 0.000 1.079 1208 T CA -0.048 62.007 62.100 -0.075 0.000 1.067 1208 T CB -0.099 68.743 68.868 -0.044 0.000 0.948 1208 T HN 0.239 nan 8.240 nan 0.000 0.496 1209 F N 0.701 120.656 119.950 0.009 0.000 2.914 1209 F HA -0.192 4.365 4.527 0.050 0.000 0.304 1209 F C 0.649 176.429 175.800 -0.033 0.000 0.712 1209 F CA 0.062 58.072 58.000 0.017 0.000 1.211 1209 F CB -2.137 36.871 39.000 0.015 0.000 1.515 1209 F HN 0.223 nan 8.300 nan 0.000 0.350 1210 R N 0.246 120.757 120.500 0.018 0.000 2.594 1210 R HA 0.367 4.726 4.340 0.032 0.000 0.272 1210 R C 0.228 176.532 176.300 0.006 0.000 1.074 1210 R CA -0.330 55.728 56.100 -0.070 0.000 1.105 1210 R CB 0.387 30.650 30.300 -0.062 0.000 1.008 1210 R HN 0.379 nan 8.270 nan 0.000 0.472 1211 H N -0.103 118.898 119.070 -0.116 0.000 2.511 1211 H HA 0.279 4.847 4.556 0.020 0.000 0.346 1211 H C 0.173 175.442 175.328 -0.098 0.000 1.128 1211 H CA -0.443 55.468 56.048 -0.228 0.000 1.342 1211 H CB 1.340 30.699 29.762 -0.671 0.000 1.470 1211 H HN 0.683 nan 8.280 nan 0.000 0.546 1212 S N 1.065 116.861 115.700 0.160 0.000 2.643 1212 S HA 0.478 4.968 4.470 0.032 0.000 0.270 1212 S C -1.412 173.280 174.600 0.153 0.000 1.166 1212 S CA -0.966 57.305 58.200 0.118 0.000 0.815 1212 S CB 1.774 65.007 63.200 0.054 0.000 1.139 1212 S HN 0.460 nan 8.310 nan 0.000 0.472 1213 V N 1.032 120.967 119.914 0.036 0.000 2.577 1213 V HA 0.793 4.933 4.120 0.032 0.000 0.303 1213 V C -1.452 174.604 176.094 -0.064 0.000 1.042 1213 V CA -0.410 61.796 62.300 -0.156 0.000 0.872 1213 V CB 1.429 33.059 31.823 -0.321 0.000 0.998 1213 V HN 0.978 nan 8.190 nan 0.000 0.423 1214 V N 6.895 126.745 119.914 -0.108 0.000 2.628 1214 V HA 0.766 4.906 4.120 0.032 0.000 0.306 1214 V C -0.199 175.870 176.094 -0.041 0.000 1.045 1214 V CA -0.165 62.116 62.300 -0.032 0.000 0.905 1214 V CB 2.035 33.845 31.823 -0.021 0.000 0.997 1214 V HN 1.018 nan 8.190 nan 0.000 0.436 1215 V N 2.508 122.427 119.914 0.008 0.000 3.040 1215 V HA 0.774 4.914 4.120 0.032 0.000 0.312 1215 V C -2.905 173.203 176.094 0.024 0.000 1.115 1215 V CA -2.929 59.382 62.300 0.018 0.000 0.998 1215 V CB 1.979 33.809 31.823 0.012 0.000 1.042 1215 V HN 0.665 nan 8.190 nan 0.000 0.433 1216 P HA 0.174 nan 4.420 nan 0.000 0.269 1216 P C -1.260 176.045 177.300 0.009 0.000 1.209 1216 P CA 0.181 63.271 63.100 -0.017 0.000 0.776 1216 P CB 0.050 31.689 31.700 -0.102 0.000 0.876 1217 Y N 2.632 122.887 120.300 -0.075 0.000 2.402 1217 Y HA 0.179 4.748 4.550 0.031 0.000 0.333 1217 Y C 0.211 176.065 175.900 -0.078 0.000 1.076 1217 Y CA -0.063 57.994 58.100 -0.072 0.000 1.299 1217 Y CB 0.407 38.806 38.460 -0.101 0.000 1.197 1217 Y HN 0.393 nan 8.280 nan 0.000 0.517 1218 E N 7.179 126.877 120.200 -0.835 0.000 2.222 1218 E HA 0.483 4.852 4.350 0.032 0.000 0.267 1218 E C -2.963 173.071 176.600 -0.943 0.000 0.884 1218 E CA -2.727 53.274 56.400 -0.665 0.000 0.764 1218 E CB 1.676 31.172 29.700 -0.340 0.000 1.169 1218 E HN 0.380 nan 8.360 nan 0.000 0.413 1219 P HA 0.108 nan 4.420 nan 0.000 0.270 1219 P C -2.444 174.681 177.300 -0.292 0.000 1.223 1219 P CA -1.033 61.865 63.100 -0.335 0.000 0.785 1219 P CB -0.241 31.371 31.700 -0.146 0.000 0.923 1220 P HA 0.046 nan 4.420 nan 0.000 0.268 1220 P C -0.130 177.023 177.300 -0.244 0.000 1.205 1220 P CA 0.208 63.130 63.100 -0.297 0.000 0.771 1220 P CB 0.311 31.811 31.700 -0.334 0.000 0.858 1221 E N 0.984 121.032 120.200 -0.254 0.000 2.447 1221 E HA 0.207 4.576 4.350 0.032 0.000 0.259 1221 E C 0.308 176.807 176.600 -0.168 0.000 1.196 1221 E CA -0.440 55.846 56.400 -0.189 0.000 0.995 1221 E CB 0.209 29.803 29.700 -0.177 0.000 0.974 1221 E HN 0.479 nan 8.360 nan 0.000 0.465 1222 A N 0.837 123.584 122.820 -0.122 0.000 2.567 1222 A HA 0.288 4.627 4.320 0.032 0.000 0.240 1222 A C 1.158 178.678 177.584 -0.106 0.000 1.053 1222 A CA 0.655 52.634 52.037 -0.098 0.000 0.755 1222 A CB -0.720 18.237 19.000 -0.071 0.000 0.978 1222 A HN 0.837 nan 8.150 nan 0.000 0.507 1223 G N 1.315 110.060 108.800 -0.091 0.000 2.366 1223 G HA2 -0.041 3.939 3.960 0.032 0.000 0.299 1223 G HA3 -0.041 3.939 3.960 0.032 0.000 0.299 1223 G C 0.219 175.045 174.900 -0.123 0.000 1.020 1223 G CA 0.835 45.886 45.100 -0.082 0.000 1.026 1223 G HN 1.620 nan 8.290 nan 0.000 0.512 1224 S N -1.128 114.457 115.700 -0.191 0.000 2.569 1224 S HA 0.676 5.165 4.470 0.032 0.000 0.280 1224 S C 0.751 175.149 174.600 -0.337 0.000 1.111 1224 S CA 0.034 58.037 58.200 -0.328 0.000 0.887 1224 S CB 1.200 64.102 63.200 -0.497 0.000 1.095 1224 S HN 0.388 nan 8.310 nan 0.000 0.476 1225 E N 1.351 121.303 120.200 -0.413 0.000 2.562 1225 E HA 0.161 4.530 4.350 0.032 0.000 0.214 1225 E C -0.569 175.662 176.600 -0.615 0.000 0.979 1225 E CA -0.087 56.117 56.400 -0.327 0.000 1.002 1225 E CB 0.422 30.075 29.700 -0.077 0.000 1.048 1225 E HN 0.673 nan 8.360 nan 0.000 0.488 1226 Y N -0.566 119.250 120.300 -0.807 0.000 2.602 1226 Y HA 0.734 5.303 4.550 0.032 0.000 0.342 1226 Y C -0.258 175.328 175.900 -0.523 0.000 1.029 1226 Y CA -1.361 56.146 58.100 -0.990 0.000 1.080 1226 Y CB 1.249 38.783 38.460 -1.543 0.000 1.284 1226 Y HN -0.360 nan 8.280 nan 0.000 0.485 1227 T N 1.300 115.708 114.554 -0.243 0.000 2.859 1227 T HA 0.515 4.884 4.350 0.032 0.000 0.281 1227 T C -0.745 173.911 174.700 -0.073 0.000 1.005 1227 T CA -0.561 61.415 62.100 -0.206 0.000 1.025 1227 T CB 1.378 70.113 68.868 -0.222 0.000 0.977 1227 T HN 0.735 nan 8.240 nan 0.000 0.458 1228 T N 3.192 117.691 114.554 -0.092 0.000 2.823 1228 T HA 0.660 5.029 4.350 0.032 0.000 0.279 1228 T C -0.315 174.247 174.700 -0.230 0.000 0.998 1228 T CA -0.460 61.562 62.100 -0.129 0.000 0.994 1228 T CB 0.526 69.320 68.868 -0.124 0.000 0.960 1228 T HN 0.379 nan 8.240 nan 0.000 0.448 1229 I N 2.374 122.756 120.570 -0.313 0.000 2.509 1229 I HA 0.361 4.551 4.170 0.032 0.000 0.293 1229 I C -0.655 175.113 176.117 -0.581 0.000 1.020 1229 I CA -0.987 60.075 61.300 -0.397 0.000 1.088 1229 I CB 1.807 39.553 38.000 -0.423 0.000 1.267 1229 I HN 0.645 nan 8.210 nan 0.000 0.430 1230 H N 5.038 123.906 119.070 -0.336 0.000 2.597 1230 H HA 0.427 5.001 4.556 0.031 0.000 0.303 1230 H C -1.321 173.851 175.328 -0.260 0.000 1.057 1230 H CA -0.194 55.733 56.048 -0.202 0.000 1.261 1230 H CB 0.490 30.199 29.762 -0.088 0.000 1.397 1230 H HN 0.302 nan 8.280 nan 0.000 0.461 1231 Y N 2.082 122.460 120.300 0.130 0.000 2.420 1231 Y HA 0.338 4.908 4.550 0.033 0.000 0.334 1231 Y C 0.365 176.290 175.900 0.042 0.000 1.094 1231 Y CA -0.983 57.148 58.100 0.050 0.000 1.126 1231 Y CB 1.432 39.906 38.460 0.023 0.000 1.217 1231 Y HN 0.502 nan 8.280 nan 0.000 0.462 1232 K N 1.237 121.705 120.400 0.114 0.000 2.375 1232 K HA 0.591 4.930 4.320 0.032 0.000 0.249 1232 K C -2.038 174.479 176.600 -0.138 0.000 0.942 1232 K CA -1.013 55.325 56.287 0.085 0.000 0.806 1232 K CB 1.951 34.516 32.500 0.108 0.000 1.227 1232 K HN 0.559 nan 8.250 nan 0.000 0.430 1233 Y N 1.596 121.977 120.300 0.136 0.000 2.331 1233 Y HA 0.261 4.828 4.550 0.027 0.000 0.338 1233 Y C 0.803 176.730 175.900 0.044 0.000 0.992 1233 Y CA -0.997 57.157 58.100 0.091 0.000 1.121 1233 Y CB 1.833 40.340 38.460 0.078 0.000 1.184 1233 Y HN 0.457 nan 8.280 nan 0.000 0.469 1234 M N 1.762 121.436 119.600 0.124 0.000 2.383 1234 M HA 0.194 4.693 4.480 0.032 0.000 0.247 1234 M C -0.621 175.616 176.300 -0.105 0.000 1.117 1234 M CA 0.107 55.413 55.300 0.010 0.000 0.995 1234 M CB -0.510 32.102 32.600 0.020 0.000 1.480 1234 M HN 0.534 nan 8.290 nan 0.000 0.485 1235 C N 0.719 120.010 119.300 -0.015 0.000 2.994 1235 C HA 0.505 4.985 4.460 0.032 0.000 0.305 1235 C C 0.041 175.060 174.990 0.049 0.000 1.251 1235 C CA -1.201 57.799 59.018 -0.030 0.000 1.478 1235 C CB 2.018 29.823 27.740 0.107 0.000 1.922 1235 C HN 0.376 nan 8.230 nan 0.000 0.472 1236 N N 1.210 119.962 118.700 0.086 0.000 2.503 1236 N HA 0.128 4.888 4.740 0.032 0.000 0.267 1236 N C 0.932 176.494 175.510 0.086 0.000 1.214 1236 N CA 0.054 53.159 53.050 0.092 0.000 0.959 1236 N CB 1.215 39.771 38.487 0.116 0.000 1.142 1236 N HN 0.658 nan 8.380 nan 0.000 0.455 1237 S N 0.300 116.032 115.700 0.054 0.000 2.419 1237 S HA -0.141 4.349 4.470 0.032 0.000 0.235 1237 S C 1.736 176.370 174.600 0.058 0.000 1.019 1237 S CA 1.298 59.527 58.200 0.047 0.000 0.982 1237 S CB -0.129 63.080 63.200 0.016 0.000 0.789 1237 S HN 0.751 nan 8.310 nan 0.000 0.490 1238 S N -0.305 115.432 115.700 0.062 0.000 2.593 1238 S HA 0.101 4.590 4.470 0.032 0.000 0.217 1238 S C 0.606 175.242 174.600 0.060 0.000 0.966 1238 S CA -0.387 57.843 58.200 0.051 0.000 0.914 1238 S CB -0.812 62.416 63.200 0.047 0.000 0.776 1238 S HN 0.384 nan 8.310 nan 0.000 0.523 1239 C N 3.816 123.173 119.300 0.095 0.000 2.616 1239 C HA 0.202 4.682 4.460 0.032 0.000 0.402 1239 C C 0.941 175.971 174.990 0.066 0.000 1.436 1239 C CA -0.314 58.770 59.018 0.111 0.000 1.521 1239 C CB -1.856 26.003 27.740 0.197 0.000 2.413 1239 C HN 0.608 nan 8.230 nan 0.000 0.617 1240 M N 3.351 122.972 119.600 0.034 0.000 2.238 1240 M HA 0.277 4.777 4.480 0.032 0.000 0.350 1240 M C 1.446 177.762 176.300 0.026 0.000 1.321 1240 M CA 1.533 56.840 55.300 0.012 0.000 1.097 1240 M CB 0.175 32.771 32.600 -0.007 0.000 1.713 1240 M HN 1.023 nan 8.290 nan 0.000 0.455 1241 G N 1.855 110.666 108.800 0.020 0.000 2.225 1241 G HA2 -0.199 3.780 3.960 0.032 0.000 0.254 1241 G HA3 -0.199 3.780 3.960 0.032 0.000 0.254 1241 G C 0.277 175.213 174.900 0.061 0.000 0.988 1241 G CA 0.005 45.125 45.100 0.034 0.000 0.625 1241 G HN 0.987 nan 8.290 nan 0.000 0.527 1242 G N -0.917 107.931 108.800 0.079 0.000 3.387 1242 G HA2 0.552 4.531 3.960 0.032 0.000 0.194 1242 G HA3 0.552 4.531 3.960 0.032 0.000 0.194 1242 G C 1.303 176.280 174.900 0.129 0.000 1.417 1242 G CA 0.401 45.573 45.100 0.120 0.000 0.777 1242 G HN 0.224 nan 8.290 nan 0.000 0.721 1243 M N 0.179 119.879 119.600 0.167 0.000 2.279 1243 M HA -0.010 4.490 4.480 0.032 0.000 0.264 1243 M C 1.097 177.417 176.300 0.034 0.000 1.062 1243 M CA 1.039 56.468 55.300 0.215 0.000 1.099 1243 M CB -0.267 32.459 32.600 0.211 0.000 1.394 1243 M HN 0.497 nan 8.290 nan 0.000 0.426 1244 N N 1.777 120.487 118.700 0.016 0.000 2.714 1244 N HA -0.231 4.528 4.740 0.032 0.000 0.252 1244 N C -0.487 174.989 175.510 -0.057 0.000 1.014 1244 N CA 1.100 54.130 53.050 -0.034 0.000 0.735 1244 N CB -0.623 37.814 38.487 -0.083 0.000 0.924 1244 N HN 0.557 nan 8.380 nan 0.000 0.540 1245 R N -3.195 117.296 120.500 -0.015 0.000 3.892 1245 R HA -0.226 4.133 4.340 0.032 0.000 0.441 1245 R C -0.516 175.772 176.300 -0.020 0.000 1.052 1245 R CA 1.326 57.420 56.100 -0.010 0.000 1.190 1245 R CB -1.501 28.790 30.300 -0.015 0.000 1.808 1245 R HN 0.501 nan 8.270 nan 0.000 0.538 1246 R N 1.751 122.226 120.500 -0.042 0.000 2.265 1246 R HA 0.273 4.632 4.340 0.032 0.000 0.314 1246 R C -2.274 174.086 176.300 0.100 0.000 1.053 1246 R CA -1.768 54.311 56.100 -0.035 0.000 0.931 1246 R CB 0.597 30.728 30.300 -0.282 0.000 1.024 1246 R HN -0.133 nan 8.270 nan 0.000 0.457 1247 P HA 0.046 nan 4.420 nan 0.000 0.269 1247 P C -0.450 176.913 177.300 0.105 0.000 1.209 1247 P CA -0.049 63.084 63.100 0.055 0.000 0.776 1247 P CB 0.519 32.232 31.700 0.022 0.000 0.876 1248 I N -0.831 119.739 120.570 -0.001 0.000 2.846 1248 I HA 0.589 4.778 4.170 0.032 0.000 0.307 1248 I C -1.012 175.028 176.117 -0.127 0.000 1.053 1248 I CA -1.284 59.971 61.300 -0.075 0.000 1.050 1248 I CB 1.711 39.611 38.000 -0.166 0.000 1.239 1248 I HN 0.027 nan 8.210 nan 0.000 0.439 1249 L N 2.604 123.738 121.223 -0.148 0.000 2.334 1249 L HA 0.537 4.897 4.340 0.032 0.000 0.276 1249 L C -0.271 176.427 176.870 -0.286 0.000 1.014 1249 L CA -0.617 54.104 54.840 -0.198 0.000 0.815 1249 L CB 2.017 43.999 42.059 -0.128 0.000 1.268 1249 L HN 0.658 nan 8.230 nan 0.000 0.428 1250 T N 3.798 118.040 114.554 -0.520 0.000 2.767 1250 T HA 0.471 4.840 4.350 0.032 0.000 0.288 1250 T C -0.027 174.411 174.700 -0.436 0.000 0.963 1250 T CA -0.345 61.423 62.100 -0.553 0.000 1.019 1250 T CB 0.799 69.136 68.868 -0.885 0.000 0.923 1250 T HN 0.160 nan 8.240 nan 0.000 0.468 1251 I N 4.865 125.311 120.570 -0.208 0.000 2.321 1251 I HA 0.360 4.549 4.170 0.032 0.000 0.291 1251 I C -0.178 175.939 176.117 0.000 0.000 0.998 1251 I CA -0.890 60.370 61.300 -0.067 0.000 1.227 1251 I CB 0.957 38.938 38.000 -0.032 0.000 1.368 1251 I HN 0.441 nan 8.210 nan 0.000 0.466 1252 I N 6.238 126.883 120.570 0.125 0.000 2.362 1252 I HA 0.300 4.490 4.170 0.032 0.000 0.289 1252 I C 0.398 176.677 176.117 0.269 0.000 0.994 1252 I CA -0.363 61.069 61.300 0.220 0.000 1.158 1252 I CB 1.539 39.759 38.000 0.366 0.000 1.315 1252 I HN 0.549 nan 8.210 nan 0.000 0.451 1253 T N 4.150 118.787 114.554 0.138 0.000 2.829 1253 T HA 0.621 4.990 4.350 0.032 0.000 0.280 1253 T C -0.547 174.061 174.700 -0.153 0.000 0.999 1253 T CA -0.774 61.343 62.100 0.029 0.000 0.983 1253 T CB 2.261 71.139 68.868 0.017 0.000 0.968 1253 T HN 0.290 nan 8.240 nan 0.000 0.446 1254 L N 2.350 123.288 121.223 -0.475 0.000 2.265 1254 L HA 0.577 4.937 4.340 0.032 0.000 0.288 1254 L C -0.328 176.357 176.870 -0.309 0.000 1.058 1254 L CA 0.124 54.593 54.840 -0.618 0.000 0.809 1254 L CB 0.361 41.692 42.059 -1.214 0.000 1.179 1254 L HN 0.799 nan 8.230 nan 0.000 0.429 1255 E N 2.314 122.387 120.200 -0.211 0.000 2.312 1255 E HA 0.344 4.713 4.350 0.032 0.000 0.267 1255 E C -1.272 175.256 176.600 -0.121 0.000 0.894 1255 E CA -0.903 55.425 56.400 -0.121 0.000 0.773 1255 E CB 1.650 31.306 29.700 -0.073 0.000 1.241 1255 E HN 0.719 nan 8.360 nan 0.000 0.432 1256 D N -0.119 120.232 120.400 -0.082 0.000 2.447 1256 D HA -0.024 4.635 4.640 0.032 0.000 0.265 1256 D C 0.977 177.243 176.300 -0.056 0.000 1.250 1256 D CA -0.385 53.568 54.000 -0.078 0.000 1.046 1256 D CB 0.369 41.141 40.800 -0.047 0.000 1.095 1256 D HN 0.336 nan 8.370 nan 0.000 0.555 1257 S N -1.359 114.312 115.700 -0.049 0.000 2.507 1257 S HA -0.099 4.391 4.470 0.032 0.000 0.235 1257 S C 1.391 175.974 174.600 -0.029 0.000 0.988 1257 S CA 0.584 58.760 58.200 -0.039 0.000 0.944 1257 S CB -0.528 62.650 63.200 -0.037 0.000 0.762 1257 S HN 0.362 nan 8.310 nan 0.000 0.526 1258 S N 0.348 116.033 115.700 -0.025 0.000 2.556 1258 S HA 0.472 4.961 4.470 0.032 0.000 0.216 1258 S C 1.389 175.977 174.600 -0.019 0.000 0.970 1258 S CA 0.264 58.453 58.200 -0.019 0.000 0.912 1258 S CB 0.189 63.381 63.200 -0.013 0.000 0.790 1258 S HN 1.040 nan 8.310 nan 0.000 0.504 1259 G N 2.392 111.178 108.800 -0.024 0.000 2.141 1259 G HA2 -0.212 3.767 3.960 0.032 0.000 0.242 1259 G HA3 -0.212 3.767 3.960 0.032 0.000 0.242 1259 G C -0.260 174.627 174.900 -0.021 0.000 0.982 1259 G CA -0.491 44.595 45.100 -0.024 0.000 0.662 1259 G HN 0.444 nan 8.290 nan 0.000 0.527 1260 N N 0.096 118.786 118.700 -0.017 0.000 2.525 1260 N HA 0.383 5.142 4.740 0.032 0.000 0.271 1260 N C 0.375 175.884 175.510 -0.002 0.000 1.194 1260 N CA -0.421 52.626 53.050 -0.006 0.000 0.964 1260 N CB 1.579 40.070 38.487 0.006 0.000 1.126 1260 N HN 0.341 nan 8.380 nan 0.000 0.452 1261 L N 2.112 123.341 121.223 0.011 0.000 2.455 1261 L HA 0.056 4.415 4.340 0.032 0.000 0.272 1261 L C 0.719 177.647 176.870 0.097 0.000 1.174 1261 L CA 0.550 55.413 54.840 0.037 0.000 0.869 1261 L CB 0.148 42.228 42.059 0.035 0.000 1.130 1261 L HN 0.554 nan 8.230 nan 0.000 0.474 1262 L N 4.215 125.476 121.223 0.063 0.000 2.467 1262 L HA 0.484 4.843 4.340 0.032 0.000 0.213 1262 L C 0.925 177.860 176.870 0.108 0.000 1.053 1262 L CA 0.391 55.291 54.840 0.100 0.000 0.847 1262 L CB 0.030 42.071 42.059 -0.030 0.000 1.075 1262 L HN 0.805 nan 8.230 nan 0.000 0.479 1263 G N -0.070 108.742 108.800 0.020 0.000 2.673 1263 G HA2 0.570 4.549 3.960 0.032 0.000 0.292 1263 G HA3 0.570 4.549 3.960 0.032 0.000 0.292 1263 G C -1.866 173.141 174.900 0.179 0.000 1.450 1263 G CA -0.462 44.691 45.100 0.088 0.000 0.837 1263 G HN -0.092 nan 8.290 nan 0.000 0.505 1264 R N 0.524 121.286 120.500 0.437 0.000 2.626 1264 R HA 0.591 4.950 4.340 0.032 0.000 0.274 1264 R C -2.206 174.350 176.300 0.426 0.000 1.031 1264 R CA -0.632 55.712 56.100 0.407 0.000 0.898 1264 R CB 2.503 32.970 30.300 0.278 0.000 1.222 1264 R HN 0.564 nan 8.270 nan 0.000 0.455 1265 D N 0.445 121.078 120.400 0.388 0.000 2.579 1265 D HA 0.538 5.197 4.640 0.032 0.000 0.257 1265 D C -1.596 174.856 176.300 0.253 0.000 1.176 1265 D CA -0.019 54.145 54.000 0.272 0.000 0.914 1265 D CB 2.463 43.374 40.800 0.185 0.000 1.431 1265 D HN 0.592 nan 8.370 nan 0.000 0.454 1266 S N -0.398 115.455 115.700 0.255 0.000 2.615 1266 S HA 0.863 5.352 4.470 0.032 0.000 0.269 1266 S C -1.315 173.491 174.600 0.343 0.000 1.161 1266 S CA -0.918 57.399 58.200 0.196 0.000 0.817 1266 S CB 1.411 64.649 63.200 0.063 0.000 1.131 1266 S HN 0.505 nan 8.310 nan 0.000 0.467 1267 F N -1.283 118.746 119.950 0.131 0.000 2.654 1267 F HA 0.766 5.314 4.527 0.036 0.000 0.308 1267 F C -0.641 175.174 175.800 0.025 0.000 1.108 1267 F CA -1.017 57.050 58.000 0.111 0.000 0.957 1267 F CB 1.078 40.185 39.000 0.178 0.000 1.309 1267 F HN 0.816 nan 8.300 nan 0.000 0.446 1268 E N 1.305 121.566 120.200 0.103 0.000 2.373 1268 E HA 0.615 4.985 4.350 0.032 0.000 0.263 1268 E C -1.492 175.064 176.600 -0.074 0.000 1.073 1268 E CA -0.659 55.708 56.400 -0.056 0.000 0.894 1268 E CB 1.539 31.195 29.700 -0.073 0.000 1.008 1268 E HN 0.603 nan 8.360 nan 0.000 0.420 1269 V N 3.764 123.557 119.914 -0.202 0.000 2.709 1269 V HA 0.436 4.576 4.120 0.032 0.000 0.308 1269 V C -0.543 175.348 176.094 -0.338 0.000 1.062 1269 V CA -0.796 61.328 62.300 -0.294 0.000 0.901 1269 V CB 1.802 33.352 31.823 -0.454 0.000 1.003 1269 V HN 0.671 nan 8.190 nan 0.000 0.425 1270 R N 3.110 123.356 120.500 -0.423 0.000 2.451 1270 R HA 0.701 5.060 4.340 0.032 0.000 0.307 1270 R C -1.799 174.398 176.300 -0.172 0.000 0.965 1270 R CA -0.394 55.533 56.100 -0.289 0.000 0.865 1270 R CB 1.857 31.972 30.300 -0.309 0.000 1.174 1270 R HN 0.557 nan 8.270 nan 0.000 0.455 1271 V N 5.500 125.349 119.914 -0.109 0.000 2.364 1271 V HA 0.387 4.526 4.120 0.032 0.000 0.272 1271 V C 0.192 176.308 176.094 0.036 0.000 1.036 1271 V CA -0.467 61.815 62.300 -0.031 0.000 0.880 1271 V CB 0.351 32.164 31.823 -0.017 0.000 0.991 1271 V HN 0.974 nan 8.190 nan 0.000 0.460 1272 C N 2.541 121.884 119.300 0.073 0.000 3.318 1272 C HA 0.867 5.346 4.460 0.032 0.000 0.322 1272 C C 1.395 176.437 174.990 0.087 0.000 1.398 1272 C CA -0.201 58.869 59.018 0.086 0.000 1.339 1272 C CB 1.361 29.168 27.740 0.112 0.000 1.668 1272 C HN 0.859 nan 8.230 nan 0.000 0.462 1273 A N -0.627 122.238 122.820 0.075 0.000 1.969 1273 A HA 0.150 4.490 4.320 0.032 0.000 0.218 1273 A C 0.952 178.572 177.584 0.060 0.000 1.169 1273 A CA 1.676 53.752 52.037 0.065 0.000 0.635 1273 A CB -0.609 18.424 19.000 0.055 0.000 0.810 1273 A HN 1.151 nan 8.150 nan 0.000 0.445 1274 C N -0.548 118.787 119.300 0.059 0.000 3.328 1274 C HA 0.393 4.872 4.460 0.032 0.000 0.230 1274 C C -1.780 173.233 174.990 0.038 0.000 1.232 1274 C CA -0.888 58.155 59.018 0.041 0.000 1.431 1274 C CB 0.613 28.367 27.740 0.022 0.000 1.818 1274 C HN 0.354 nan 8.230 nan 0.000 0.484 1275 P HA -0.105 nan 4.420 nan 0.000 0.215 1275 P C 1.765 179.019 177.300 -0.077 0.000 1.153 1275 P CA 1.937 65.087 63.100 0.084 0.000 0.853 1275 P CB 0.192 31.977 31.700 0.141 0.000 0.788 1276 G N 0.121 108.885 108.800 -0.059 0.000 2.491 1276 G HA2 -0.316 3.664 3.960 0.032 0.000 0.218 1276 G HA3 -0.316 3.664 3.960 0.032 0.000 0.218 1276 G C 1.804 176.614 174.900 -0.149 0.000 1.180 1276 G CA 1.130 46.170 45.100 -0.101 0.000 0.774 1276 G HN 0.242 nan 8.290 nan 0.000 0.562 1277 R N 0.238 120.678 120.500 -0.100 0.000 2.073 1277 R HA -0.077 4.282 4.340 0.032 0.000 0.234 1277 R C 2.124 178.337 176.300 -0.144 0.000 1.134 1277 R CA 1.846 57.889 56.100 -0.095 0.000 0.952 1277 R CB -0.295 29.978 30.300 -0.046 0.000 0.850 1277 R HN 0.216 nan 8.270 nan 0.000 0.433 1278 D N -0.153 120.156 120.400 -0.151 0.000 2.178 1278 D HA -0.164 4.495 4.640 0.032 0.000 0.202 1278 D C 1.877 177.868 176.300 -0.516 0.000 0.974 1278 D CA 1.007 54.907 54.000 -0.168 0.000 0.841 1278 D CB -0.226 40.602 40.800 0.048 0.000 0.953 1278 D HN 0.297 nan 8.370 nan 0.000 0.478 1279 R N 1.113 121.016 120.500 -0.995 0.000 2.073 1279 R HA -0.104 4.255 4.340 0.032 0.000 0.234 1279 R C 2.178 178.167 176.300 -0.519 0.000 1.134 1279 R CA 1.203 56.522 56.100 -1.302 0.000 0.952 1279 R CB 0.098 29.756 30.300 -1.070 0.000 0.850 1279 R HN 0.146 nan 8.270 nan 0.000 0.433 1280 R N 0.047 120.345 120.500 -0.336 0.000 2.081 1280 R HA -0.084 4.275 4.340 0.032 0.000 0.235 1280 R C 2.470 178.685 176.300 -0.141 0.000 1.131 1280 R CA 1.836 57.821 56.100 -0.191 0.000 0.960 1280 R CB -0.971 29.249 30.300 -0.133 0.000 0.856 1280 R HN 0.433 nan 8.270 nan 0.000 0.436 1281 T N -0.008 114.467 114.554 -0.132 0.000 2.674 1281 T HA -0.145 4.224 4.350 0.032 0.000 0.265 1281 T C 1.817 176.485 174.700 -0.053 0.000 1.039 1281 T CA 1.239 63.295 62.100 -0.072 0.000 1.150 1281 T CB -0.321 68.518 68.868 -0.047 0.000 0.864 1281 T HN 0.312 nan 8.240 nan 0.000 0.427 1282 E N 1.447 121.619 120.200 -0.046 0.000 2.130 1282 E HA -0.072 4.298 4.350 0.032 0.000 0.196 1282 E C 1.257 177.856 176.600 -0.001 0.000 0.998 1282 E CA 0.819 57.232 56.400 0.021 0.000 0.806 1282 E CB -0.073 29.716 29.700 0.149 0.000 0.738 1282 E HN 0.711 nan 8.360 nan 0.000 0.459 1283 E N 0.000 120.170 120.200 -0.051 0.000 2.725 1283 E HA 0.000 4.369 4.350 0.032 0.000 0.291 1283 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 1283 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 1283 E HN 0.000 nan 8.360 nan 0.000 0.440