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 2g7i_1_A DATA FIRST_RESID 1107 DATA SEQUENCE GKcGPPPPID NGDITSFPLS VYAPASSVEY QcQNLYQLEG NKRITcRNGQ DATA SEQUENCE WSEPPKcLHP cVISREIMEN YNIALRWTAK QKLYSRTGES VEFVcKRGYR DATA SEQUENCE LSSRSHTLRT TcWDGKLEYP TcAK 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 1107 G HA2 0.000 nan 3.960 nan 0.000 0.244 1107 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1107 G C 0.000 174.842 174.900 -0.097 0.000 0.946 1107 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 1108 K N 0.239 120.595 120.400 -0.075 0.000 2.380 1108 K HA 0.452 4.773 4.320 0.001 0.000 0.267 1108 K C -0.109 176.419 176.600 -0.120 0.000 0.990 1108 K CA 0.035 56.275 56.287 -0.079 0.000 0.946 1108 K CB 0.859 33.340 32.500 -0.032 0.000 0.937 1108 K HN 0.164 nan 8.250 nan 0.000 0.491 1109 c N 1.227 119.730 118.600 -0.162 0.000 2.470 1109 c HA 0.553 5.123 4.570 0.001 0.000 0.341 1109 c C 1.083 175.227 174.090 0.090 0.000 1.190 1109 c CA -0.804 55.387 56.329 -0.229 0.000 1.904 1109 c CB 1.169 43.141 42.510 -0.897 0.000 2.354 1109 c HN 0.967 nan 8.230 nan 0.000 0.509 1110 G N 1.342 110.245 108.800 0.171 0.000 2.510 1110 G HA2 0.560 4.520 3.960 0.001 0.000 0.280 1110 G HA3 0.560 4.520 3.960 0.001 0.000 0.280 1110 G C -2.881 172.326 174.900 0.511 0.000 1.386 1110 G CA -0.703 44.570 45.100 0.289 0.000 1.047 1110 G HN 0.523 nan 8.290 nan 0.000 0.527 1111 P HA 0.188 nan 4.420 nan 0.000 0.268 1111 P C -2.189 175.184 177.300 0.121 0.000 1.205 1111 P CA -0.743 62.537 63.100 0.301 0.000 0.771 1111 P CB 0.355 32.132 31.700 0.129 0.000 0.858 1112 P HA 0.161 nan 4.420 nan 0.000 0.272 1112 P C -2.413 174.708 177.300 -0.299 0.000 1.223 1112 P CA -1.408 61.266 63.100 -0.711 0.000 0.784 1112 P CB -0.795 30.231 31.700 -1.123 0.000 0.923 1113 P HA 0.294 nan 4.420 nan 0.000 0.276 1113 P C -2.526 174.773 177.300 -0.002 0.000 1.230 1113 P CA -1.618 61.445 63.100 -0.062 0.000 0.776 1113 P CB -0.801 30.876 31.700 -0.039 0.000 0.888 1114 P HA 0.190 nan 4.420 nan 0.000 0.269 1114 P C -0.131 177.151 177.300 -0.030 0.000 1.209 1114 P CA 0.142 63.245 63.100 0.005 0.000 0.776 1114 P CB 0.286 31.972 31.700 -0.023 0.000 0.876 1115 I N -1.947 118.594 120.570 -0.050 0.000 2.740 1115 I HA 0.524 4.694 4.170 0.001 0.000 0.303 1115 I C -0.652 175.388 176.117 -0.129 0.000 1.044 1115 I CA -1.215 59.998 61.300 -0.145 0.000 1.064 1115 I CB 2.017 39.829 38.000 -0.314 0.000 1.249 1115 I HN -0.010 nan 8.210 nan 0.000 0.433 1116 D N 4.436 124.756 120.400 -0.133 0.000 2.455 1116 D HA 0.038 4.678 4.640 0.001 0.000 0.241 1116 D C 0.354 176.497 176.300 -0.262 0.000 1.138 1116 D CA 0.843 54.752 54.000 -0.152 0.000 0.877 1116 D CB 0.271 41.010 40.800 -0.101 0.000 1.187 1116 D HN 0.705 nan 8.370 nan 0.000 0.451 1117 N N 0.543 119.047 118.700 -0.326 0.000 2.708 1117 N HA -0.162 4.578 4.740 0.001 0.000 0.251 1117 N C 0.255 175.517 175.510 -0.414 0.000 1.123 1117 N CA 1.379 54.092 53.050 -0.561 0.000 0.739 1117 N CB -1.087 36.681 38.487 -1.199 0.000 1.113 1117 N HN 0.605 nan 8.380 nan 0.000 0.561 1118 G N -1.347 107.321 108.800 -0.219 0.000 2.708 1118 G HA2 0.630 4.590 3.960 0.001 0.000 0.289 1118 G HA3 0.630 4.590 3.960 0.001 0.000 0.289 1118 G C -1.763 173.133 174.900 -0.006 0.000 1.416 1118 G CA -0.313 44.728 45.100 -0.098 0.000 0.829 1118 G HN -0.008 nan 8.290 nan 0.000 0.480 1119 D N -0.589 119.846 120.400 0.059 0.000 2.661 1119 D HA 0.379 5.019 4.640 0.001 0.000 0.228 1119 D C 0.137 176.409 176.300 -0.048 0.000 1.210 1119 D CA -0.303 53.709 54.000 0.020 0.000 0.826 1119 D CB 2.390 43.171 40.800 -0.031 0.000 1.542 1119 D HN 0.657 nan 8.370 nan 0.000 0.447 1120 I N -1.520 118.906 120.570 -0.240 0.000 2.720 1120 I HA 0.338 4.508 4.170 0.001 0.000 0.287 1120 I C 1.330 177.315 176.117 -0.220 0.000 1.090 1120 I CA -0.369 60.660 61.300 -0.451 0.000 1.384 1120 I CB 1.052 38.671 38.000 -0.636 0.000 1.420 1120 I HN 0.335 nan 8.210 nan 0.000 0.575 1121 T N 0.207 114.644 114.554 -0.195 0.000 3.107 1121 T HA 0.190 4.540 4.350 0.001 0.000 0.249 1121 T C 0.607 175.280 174.700 -0.046 0.000 1.096 1121 T CA 0.235 62.282 62.100 -0.089 0.000 1.012 1121 T CB -0.613 68.215 68.868 -0.067 0.000 0.977 1121 T HN 0.826 nan 8.240 nan 0.000 0.527 1122 S N 0.182 115.850 115.700 -0.053 0.000 2.671 1122 S HA 0.706 5.176 4.470 0.001 0.000 0.299 1122 S C -0.977 173.663 174.600 0.067 0.000 1.116 1122 S CA -1.093 57.123 58.200 0.027 0.000 0.912 1122 S CB 1.045 64.266 63.200 0.034 0.000 1.130 1122 S HN 0.145 nan 8.310 nan 0.000 0.501 1123 F N 2.758 122.699 119.950 -0.015 0.000 2.467 1123 F HA 0.501 5.029 4.527 0.001 0.000 0.362 1123 F C -2.346 173.466 175.800 0.020 0.000 1.090 1123 F CA -1.782 56.212 58.000 -0.009 0.000 1.202 1123 F CB 0.200 39.193 39.000 -0.011 0.000 1.113 1123 F HN 0.360 nan 8.300 nan 0.000 0.541 1124 P HA 0.196 nan 4.420 nan 0.000 0.268 1124 P C -0.864 176.282 177.300 -0.256 0.000 1.204 1124 P CA 0.067 62.990 63.100 -0.296 0.000 0.768 1124 P CB 0.567 32.063 31.700 -0.339 0.000 0.842 1125 L N 1.135 122.327 121.223 -0.051 0.000 2.332 1125 L HA 0.361 4.701 4.340 0.001 0.000 0.269 1125 L C 1.660 178.492 176.870 -0.063 0.000 1.016 1125 L CA -0.489 54.245 54.840 -0.177 0.000 0.809 1125 L CB 1.405 43.159 42.059 -0.507 0.000 1.280 1125 L HN 0.364 nan 8.230 nan 0.000 0.447 1126 S N -0.154 115.509 115.700 -0.061 0.000 2.461 1126 S HA 0.047 4.518 4.470 0.001 0.000 0.228 1126 S C 0.291 174.922 174.600 0.053 0.000 1.005 1126 S CA 0.070 58.279 58.200 0.016 0.000 0.942 1126 S CB 0.295 63.499 63.200 0.008 0.000 0.776 1126 S HN 0.361 nan 8.310 nan 0.000 0.514 1127 V N 0.266 120.158 119.914 -0.038 0.000 3.012 1127 V HA 0.657 4.777 4.120 0.001 0.000 0.307 1127 V C -2.326 173.696 176.094 -0.120 0.000 1.166 1127 V CA -1.132 61.183 62.300 0.024 0.000 0.974 1127 V CB 2.158 33.980 31.823 -0.001 0.000 1.040 1127 V HN 0.380 nan 8.190 nan 0.000 0.428 1128 Y N 3.345 123.659 120.300 0.023 0.000 2.442 1128 Y HA 0.798 5.349 4.550 0.000 0.000 0.344 1128 Y C 0.529 176.383 175.900 -0.077 0.000 0.976 1128 Y CA -0.103 58.001 58.100 0.006 0.000 1.040 1128 Y CB 2.120 40.606 38.460 0.044 0.000 1.228 1128 Y HN 0.909 nan 8.280 nan 0.000 0.451 1129 A N 4.648 127.519 122.820 0.084 0.000 2.386 1129 A HA 0.490 4.810 4.320 0.001 0.000 0.248 1129 A C -2.446 175.124 177.584 -0.024 0.000 1.082 1129 A CA -1.438 50.608 52.037 0.016 0.000 0.789 1129 A CB -0.404 18.606 19.000 0.017 0.000 1.025 1129 A HN 0.448 nan 8.150 nan 0.000 0.490 1130 P HA 0.227 nan 4.420 nan 0.000 0.266 1130 P C 0.529 177.803 177.300 -0.043 0.000 1.195 1130 P CA 1.601 64.652 63.100 -0.081 0.000 0.768 1130 P CB 0.976 32.637 31.700 -0.065 0.000 0.838 1131 A N 1.464 124.255 122.820 -0.049 0.000 3.553 1131 A HA -0.190 4.131 4.320 0.001 0.000 0.261 1131 A C 0.937 178.540 177.584 0.033 0.000 1.096 1131 A CA 1.111 53.144 52.037 -0.007 0.000 1.308 1131 A CB -2.742 16.261 19.000 0.005 0.000 1.084 1131 A HN 0.515 nan 8.150 nan 0.000 0.914 1132 S N 0.635 116.362 115.700 0.045 0.000 2.566 1132 S HA 0.488 4.958 4.470 0.001 0.000 0.280 1132 S C 0.566 175.284 174.600 0.196 0.000 1.343 1132 S CA 0.530 58.819 58.200 0.149 0.000 1.036 1132 S CB 0.786 64.150 63.200 0.273 0.000 0.866 1132 S HN 1.859 nan 8.310 nan 0.000 0.526 1133 S N 0.366 116.206 115.700 0.233 0.000 2.595 1133 S HA 0.836 5.306 4.470 0.001 0.000 0.281 1133 S C -0.608 174.081 174.600 0.148 0.000 1.117 1133 S CA -0.823 57.521 58.200 0.240 0.000 0.873 1133 S CB 1.362 64.648 63.200 0.144 0.000 1.108 1133 S HN 0.930 nan 8.310 nan 0.000 0.477 1134 V N -1.603 118.308 119.914 -0.005 0.000 3.130 1134 V HA 0.819 4.940 4.120 0.001 0.000 0.310 1134 V C -1.175 174.798 176.094 -0.202 0.000 1.158 1134 V CA -0.894 61.301 62.300 -0.174 0.000 1.029 1134 V CB 1.632 33.210 31.823 -0.407 0.000 1.057 1134 V HN 1.053 nan 8.190 nan 0.000 0.436 1135 E N 0.496 120.552 120.200 -0.240 0.000 2.288 1135 E HA 0.580 4.931 4.350 0.001 0.000 0.268 1135 E C -1.967 174.450 176.600 -0.304 0.000 0.885 1135 E CA -0.584 55.720 56.400 -0.159 0.000 0.767 1135 E CB 2.714 32.381 29.700 -0.056 0.000 1.220 1135 E HN 0.744 nan 8.360 nan 0.000 0.427 1136 Y N 0.938 121.183 120.300 -0.090 0.000 2.419 1136 Y HA 0.245 4.795 4.550 0.000 0.000 0.328 1136 Y C 0.153 176.014 175.900 -0.065 0.000 1.162 1136 Y CA -0.610 57.435 58.100 -0.092 0.000 1.174 1136 Y CB 1.565 39.962 38.460 -0.105 0.000 1.228 1136 Y HN 0.345 nan 8.280 nan 0.000 0.473 1137 Q N 0.523 120.383 119.800 0.099 0.000 2.347 1137 Q HA 0.665 5.005 4.340 0.001 0.000 0.271 1137 Q C -1.515 174.501 176.000 0.027 0.000 1.064 1137 Q CA -0.852 54.979 55.803 0.046 0.000 0.800 1137 Q CB 1.629 30.374 28.738 0.012 0.000 1.304 1137 Q HN 0.588 nan 8.270 nan 0.000 0.438 1138 c N 1.986 120.590 118.600 0.008 0.000 2.520 1138 c HA 0.248 4.818 4.570 0.001 0.000 0.376 1138 c C 0.527 174.608 174.090 -0.015 0.000 1.268 1138 c CA -0.358 55.956 56.329 -0.026 0.000 2.414 1138 c CB 0.672 43.183 42.510 0.001 0.000 2.521 1138 c HN 0.858 nan 8.230 nan 0.000 0.618 1139 Q N 0.940 120.701 119.800 -0.065 0.000 2.454 1139 Q HA 0.034 4.374 4.340 0.001 0.000 0.247 1139 Q C 1.425 177.497 176.000 0.120 0.000 1.028 1139 Q CA 0.402 56.198 55.803 -0.012 0.000 0.910 1139 Q CB 0.574 29.248 28.738 -0.106 0.000 1.276 1139 Q HN 0.871 nan 8.270 nan 0.000 0.489 1140 N N 0.796 119.545 118.700 0.081 0.000 2.049 1140 N HA -0.261 4.479 4.740 0.001 0.000 0.198 1140 N C 0.916 176.455 175.510 0.049 0.000 1.030 1140 N CA 1.593 54.675 53.050 0.053 0.000 0.870 1140 N CB -0.247 38.249 38.487 0.017 0.000 1.045 1140 N HN 0.474 nan 8.380 nan 0.000 0.434 1141 L N -1.326 119.927 121.223 0.050 0.000 2.611 1141 L HA 0.206 4.547 4.340 0.001 0.000 0.229 1141 L C -0.184 176.566 176.870 -0.201 0.000 1.137 1141 L CA -0.312 54.483 54.840 -0.075 0.000 0.901 1141 L CB -0.314 41.661 42.059 -0.140 0.000 1.098 1141 L HN 0.206 nan 8.230 nan 0.000 0.456 1142 Y N 0.115 120.360 120.300 -0.092 0.000 2.320 1142 Y HA 0.379 4.929 4.550 0.000 0.000 0.324 1142 Y C 0.504 176.331 175.900 -0.121 0.000 1.190 1142 Y CA -0.586 57.436 58.100 -0.130 0.000 1.215 1142 Y CB 1.015 39.380 38.460 -0.158 0.000 1.221 1142 Y HN -0.045 nan 8.280 nan 0.000 0.486 1143 Q N 2.990 122.769 119.800 -0.035 0.000 2.307 1143 Q HA 0.398 4.739 4.340 0.001 0.000 0.262 1143 Q C -1.660 174.313 176.000 -0.045 0.000 0.961 1143 Q CA -0.643 55.121 55.803 -0.065 0.000 0.882 1143 Q CB 1.337 29.982 28.738 -0.154 0.000 1.264 1143 Q HN 0.790 nan 8.270 nan 0.000 0.446 1144 L N 3.529 124.740 121.223 -0.020 0.000 2.313 1144 L HA 0.362 4.702 4.340 0.001 0.000 0.282 1144 L C -0.345 176.521 176.870 -0.007 0.000 1.092 1144 L CA 0.023 54.853 54.840 -0.016 0.000 0.831 1144 L CB 0.614 42.672 42.059 -0.001 0.000 1.159 1144 L HN 0.748 nan 8.230 nan 0.000 0.442 1145 E N 5.180 125.376 120.200 -0.007 0.000 2.134 1145 E HA 0.548 4.899 4.350 0.001 0.000 0.278 1145 E C 0.161 176.775 176.600 0.024 0.000 0.959 1145 E CA 0.306 56.724 56.400 0.030 0.000 0.783 1145 E CB 0.975 30.709 29.700 0.055 0.000 1.095 1145 E HN 0.916 nan 8.360 nan 0.000 0.399 1146 G N 4.129 112.952 108.800 0.038 0.000 2.512 1146 G HA2 -0.262 3.699 3.960 0.001 0.000 0.210 1146 G HA3 -0.262 3.699 3.960 0.001 0.000 0.210 1146 G C -0.592 174.324 174.900 0.026 0.000 1.295 1146 G CA -0.351 44.767 45.100 0.031 0.000 0.934 1146 G HN 0.623 nan 8.290 nan 0.000 0.554 1147 N N 1.297 120.012 118.700 0.025 0.000 2.444 1147 N HA 0.254 4.994 4.740 0.001 0.000 0.271 1147 N C 1.673 177.207 175.510 0.040 0.000 1.069 1147 N CA 0.278 53.349 53.050 0.034 0.000 0.965 1147 N CB 1.231 39.741 38.487 0.038 0.000 1.092 1147 N HN 0.812 nan 8.380 nan 0.000 0.476 1148 K N 2.495 122.926 120.400 0.052 0.000 2.362 1148 K HA -0.062 4.258 4.320 0.001 0.000 0.200 1148 K C 0.600 177.280 176.600 0.133 0.000 1.046 1148 K CA 0.568 56.907 56.287 0.086 0.000 0.952 1148 K CB 0.475 33.017 32.500 0.069 0.000 0.753 1148 K HN 0.347 nan 8.250 nan 0.000 0.466 1149 R N 1.900 122.456 120.500 0.093 0.000 2.312 1149 R HA 0.337 4.677 4.340 0.001 0.000 0.311 1149 R C -0.435 175.932 176.300 0.112 0.000 1.004 1149 R CA -0.697 55.455 56.100 0.087 0.000 0.902 1149 R CB 0.771 31.110 30.300 0.065 0.000 1.073 1149 R HN 0.335 nan 8.270 nan 0.000 0.457 1150 I N -0.070 120.571 120.570 0.119 0.000 2.562 1150 I HA 0.588 4.758 4.170 0.001 0.000 0.301 1150 I C -0.946 175.349 176.117 0.297 0.000 1.003 1150 I CA -0.626 60.781 61.300 0.179 0.000 1.127 1150 I CB 2.532 40.626 38.000 0.156 0.000 1.304 1150 I HN 0.399 nan 8.210 nan 0.000 0.446 1151 T N 4.291 119.060 114.554 0.359 0.000 2.886 1151 T HA 0.258 4.608 4.350 0.001 0.000 0.292 1151 T C -0.854 173.933 174.700 0.144 0.000 1.012 1151 T CA -0.397 61.873 62.100 0.283 0.000 0.982 1151 T CB 1.385 70.330 68.868 0.128 0.000 1.018 1151 T HN 0.831 nan 8.240 nan 0.000 0.451 1152 c N 5.049 123.520 118.600 -0.214 0.000 2.373 1152 c HA 0.658 5.229 4.570 0.001 0.000 0.354 1152 c C -0.048 173.873 174.090 -0.282 0.000 1.249 1152 c CA -0.318 55.634 56.329 -0.629 0.000 1.784 1152 c CB -1.423 40.507 42.510 -0.966 0.000 2.408 1152 c HN 0.799 nan 8.230 nan 0.000 0.542 1153 R N 5.228 125.594 120.500 -0.223 0.000 2.548 1153 R HA 0.302 4.642 4.340 0.001 0.000 0.280 1153 R C -0.370 175.861 176.300 -0.116 0.000 1.061 1153 R CA -0.604 55.420 56.100 -0.128 0.000 0.915 1153 R CB 1.227 31.488 30.300 -0.065 0.000 1.210 1153 R HN 0.849 nan 8.270 nan 0.000 0.442 1154 N N 1.131 119.775 118.700 -0.094 0.000 2.727 1154 N HA -0.210 4.531 4.740 0.001 0.000 0.249 1154 N C 0.689 176.147 175.510 -0.086 0.000 1.048 1154 N CA 1.680 54.687 53.050 -0.073 0.000 0.714 1154 N CB -0.968 37.490 38.487 -0.047 0.000 0.959 1154 N HN 1.149 nan 8.380 nan 0.000 0.544 1155 G N -1.930 106.794 108.800 -0.127 0.000 2.179 1155 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 1155 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 1155 G C -0.268 174.533 174.900 -0.165 0.000 0.977 1155 G CA 0.654 45.674 45.100 -0.133 0.000 0.641 1155 G HN 0.475 nan 8.290 nan 0.000 0.533 1156 Q N -1.228 118.459 119.800 -0.187 0.000 2.397 1156 Q HA 0.523 4.863 4.340 0.001 0.000 0.275 1156 Q C -0.583 175.287 176.000 -0.216 0.000 1.090 1156 Q CA -0.827 54.888 55.803 -0.147 0.000 0.809 1156 Q CB 1.346 30.063 28.738 -0.034 0.000 1.362 1156 Q HN 0.358 nan 8.270 nan 0.000 0.431 1157 W N 1.518 122.802 121.300 -0.026 0.000 2.202 1157 W HA 0.212 4.873 4.660 0.001 0.000 0.332 1157 W C 1.262 177.772 176.519 -0.016 0.000 1.263 1157 W CA -0.116 57.209 57.345 -0.034 0.000 1.223 1157 W CB 0.761 30.196 29.460 -0.041 0.000 1.128 1157 W HN 0.561 nan 8.180 nan 0.000 0.573 1158 S N 0.877 116.746 115.700 0.282 0.000 2.606 1158 S HA 0.078 4.548 4.470 0.001 0.000 0.257 1158 S C -0.084 174.602 174.600 0.144 0.000 1.327 1158 S CA -0.734 57.565 58.200 0.165 0.000 0.984 1158 S CB 0.879 64.159 63.200 0.133 0.000 0.941 1158 S HN 0.473 nan 8.310 nan 0.000 0.576 1159 E N 1.701 121.948 120.200 0.077 0.000 2.324 1159 E HA 0.374 4.724 4.350 0.001 0.000 0.271 1159 E C -2.372 174.222 176.600 -0.010 0.000 1.028 1159 E CA -1.786 54.632 56.400 0.030 0.000 0.890 1159 E CB 0.146 29.855 29.700 0.016 0.000 1.004 1159 E HN 0.435 nan 8.360 nan 0.000 0.431 1160 P HA 0.181 nan 4.420 nan 0.000 0.272 1160 P C -2.477 174.689 177.300 -0.224 0.000 1.240 1160 P CA -1.134 61.816 63.100 -0.249 0.000 0.791 1160 P CB -0.093 31.288 31.700 -0.531 0.000 0.978 1161 P HA 0.191 nan 4.420 nan 0.000 0.275 1161 P C -0.768 176.417 177.300 -0.193 0.000 1.266 1161 P CA -0.098 62.907 63.100 -0.158 0.000 0.793 1161 P CB 0.844 32.477 31.700 -0.111 0.000 1.074 1162 K N -0.398 119.937 120.400 -0.109 0.000 2.207 1162 K HA 0.445 4.765 4.320 0.001 0.000 0.255 1162 K C -0.918 175.632 176.600 -0.083 0.000 0.941 1162 K CA -0.634 55.598 56.287 -0.092 0.000 0.825 1162 K CB 1.385 33.870 32.500 -0.025 0.000 1.119 1162 K HN 0.394 nan 8.250 nan 0.000 0.430 1163 c N 4.031 122.568 118.600 -0.106 0.000 2.225 1163 c HA 0.348 4.918 4.570 0.001 0.000 0.328 1163 c C 0.294 174.356 174.090 -0.047 0.000 1.187 1163 c CA -0.962 55.319 56.329 -0.080 0.000 1.665 1163 c CB -1.175 41.231 42.510 -0.174 0.000 2.253 1163 c HN 0.611 nan 8.230 nan 0.000 0.497 1164 L N 3.742 124.935 121.223 -0.051 0.000 2.349 1164 L HA 0.274 4.615 4.340 0.001 0.000 0.275 1164 L C 0.328 177.110 176.870 -0.146 0.000 1.115 1164 L CA -0.173 54.602 54.840 -0.108 0.000 0.820 1164 L CB 0.313 42.206 42.059 -0.278 0.000 1.135 1164 L HN 0.663 nan 8.230 nan 0.000 0.445 1165 H N 2.838 121.834 119.070 -0.124 0.000 2.732 1165 H HA 0.170 4.726 4.556 0.000 0.000 0.351 1165 H C -2.043 173.054 175.328 -0.384 0.000 1.090 1165 H CA -0.960 54.937 56.048 -0.251 0.000 1.431 1165 H CB 0.285 30.000 29.762 -0.079 0.000 1.447 1165 H HN 0.382 nan 8.280 nan 0.000 0.582 1166 P HA 0.076 nan 4.420 nan 0.000 0.274 1166 P C -0.605 176.645 177.300 -0.084 0.000 1.256 1166 P CA -0.391 62.566 63.100 -0.239 0.000 0.795 1166 P CB 0.969 32.514 31.700 -0.258 0.000 1.038 1167 c N 0.531 119.101 118.600 -0.051 0.000 2.355 1167 c HA 0.501 5.071 4.570 0.001 0.000 0.332 1167 c C 0.463 174.531 174.090 -0.036 0.000 1.255 1167 c CA -0.524 55.788 56.329 -0.028 0.000 1.792 1167 c CB 1.120 43.601 42.510 -0.049 0.000 2.300 1167 c HN 0.378 nan 8.230 nan 0.000 0.515 1168 V N 5.614 125.497 119.914 -0.051 0.000 2.435 1168 V HA 0.476 4.597 4.120 0.001 0.000 0.290 1168 V C -0.173 175.858 176.094 -0.105 0.000 1.030 1168 V CA -0.472 61.692 62.300 -0.226 0.000 0.881 1168 V CB 0.966 32.676 31.823 -0.189 0.000 0.983 1168 V HN 0.710 nan 8.190 nan 0.000 0.445 1169 I N 5.226 125.715 120.570 -0.135 0.000 2.710 1169 I HA 0.088 4.258 4.170 0.001 0.000 0.286 1169 I C 0.749 176.885 176.117 0.032 0.000 1.181 1169 I CA 0.921 62.259 61.300 0.062 0.000 1.430 1169 I CB 1.089 39.109 38.000 0.033 0.000 1.367 1169 I HN 0.704 nan 8.210 nan 0.000 0.577 1170 S N 6.583 122.335 115.700 0.087 0.000 2.422 1170 S HA 0.257 4.727 4.470 0.001 0.000 0.308 1170 S C 1.202 175.724 174.600 -0.130 0.000 1.097 1170 S CA -0.705 57.449 58.200 -0.076 0.000 1.099 1170 S CB 0.635 63.722 63.200 -0.189 0.000 0.976 1170 S HN 0.690 nan 8.310 nan 0.000 0.471 1171 R N 3.547 123.988 120.500 -0.098 0.000 2.081 1171 R HA -0.139 4.201 4.340 0.001 0.000 0.235 1171 R C 1.946 178.154 176.300 -0.154 0.000 1.131 1171 R CA 2.316 58.358 56.100 -0.096 0.000 0.960 1171 R CB -0.295 29.967 30.300 -0.064 0.000 0.856 1171 R HN 0.920 nan 8.270 nan 0.000 0.436 1172 E N 0.156 120.252 120.200 -0.174 0.000 2.072 1172 E HA -0.176 4.175 4.350 0.001 0.000 0.191 1172 E C 2.023 178.431 176.600 -0.321 0.000 0.985 1172 E CA 1.357 57.637 56.400 -0.200 0.000 0.801 1172 E CB -0.400 29.203 29.700 -0.163 0.000 0.750 1172 E HN 0.428 nan 8.360 nan 0.000 0.452 1173 I N 0.652 120.942 120.570 -0.467 0.000 2.252 1173 I HA -0.242 3.928 4.170 0.001 0.000 0.245 1173 I C 2.719 178.373 176.117 -0.772 0.000 1.102 1173 I CA 1.251 62.069 61.300 -0.803 0.000 1.385 1173 I CB -0.265 37.048 38.000 -1.146 0.000 1.064 1173 I HN 0.169 nan 8.210 nan 0.000 0.414 1174 M N 0.048 119.322 119.600 -0.543 0.000 2.080 1174 M HA -0.205 4.275 4.480 0.001 0.000 0.260 1174 M C 2.280 178.448 176.300 -0.220 0.000 1.068 1174 M CA 1.668 56.778 55.300 -0.317 0.000 1.109 1174 M CB -0.465 32.058 32.600 -0.129 0.000 1.342 1174 M HN 0.148 nan 8.290 nan 0.000 0.405 1175 E N 0.359 120.439 120.200 -0.200 0.000 2.058 1175 E HA -0.218 4.133 4.350 0.001 0.000 0.194 1175 E C 1.626 178.133 176.600 -0.155 0.000 0.997 1175 E CA 1.518 57.827 56.400 -0.152 0.000 0.801 1175 E CB -0.774 28.853 29.700 -0.122 0.000 0.746 1175 E HN 0.511 nan 8.360 nan 0.000 0.450 1176 N N -0.140 118.446 118.700 -0.191 0.000 2.166 1176 N HA -0.168 4.572 4.740 0.001 0.000 0.186 1176 N C 1.192 176.733 175.510 0.050 0.000 1.019 1176 N CA 0.954 53.933 53.050 -0.118 0.000 0.856 1176 N CB -0.061 38.306 38.487 -0.201 0.000 0.993 1176 N HN 0.094 nan 8.380 nan 0.000 0.426 1177 Y N 0.658 120.830 120.300 -0.213 0.000 2.466 1177 Y HA 0.272 4.823 4.550 0.001 0.000 0.272 1177 Y C 0.362 176.111 175.900 -0.251 0.000 1.169 1177 Y CA -0.251 57.726 58.100 -0.206 0.000 1.285 1177 Y CB -0.667 37.660 38.460 -0.222 0.000 1.078 1177 Y HN 0.061 nan 8.280 nan 0.000 0.523 1178 N N 0.887 119.477 118.700 -0.183 0.000 2.740 1178 N HA -0.202 4.538 4.740 0.001 0.000 0.248 1178 N C -0.316 175.027 175.510 -0.278 0.000 1.062 1178 N CA 1.195 53.981 53.050 -0.440 0.000 0.704 1178 N CB -1.954 35.906 38.487 -1.046 0.000 0.968 1178 N HN 0.525 nan 8.380 nan 0.000 0.547 1179 I N -4.333 116.155 120.570 -0.136 0.000 3.002 1179 I HA 0.957 5.127 4.170 0.001 0.000 0.310 1179 I C -0.147 175.990 176.117 0.034 0.000 1.087 1179 I CA -1.163 60.117 61.300 -0.034 0.000 1.017 1179 I CB 2.486 40.463 38.000 -0.038 0.000 1.226 1179 I HN 0.013 nan 8.210 nan 0.000 0.443 1180 A N 3.456 126.354 122.820 0.131 0.000 2.566 1180 A HA 0.733 5.053 4.320 0.001 0.000 0.292 1180 A C -0.961 176.746 177.584 0.206 0.000 1.112 1180 A CA -0.828 51.294 52.037 0.141 0.000 0.707 1180 A CB 1.498 20.524 19.000 0.043 0.000 1.302 1180 A HN 0.773 nan 8.150 nan 0.000 0.409 1181 L N 1.438 122.719 121.223 0.096 0.000 2.456 1181 L HA 0.221 4.562 4.340 0.001 0.000 0.272 1181 L C 1.975 178.748 176.870 -0.161 0.000 1.189 1181 L CA -0.147 54.640 54.840 -0.089 0.000 0.846 1181 L CB 0.552 42.554 42.059 -0.095 0.000 1.111 1181 L HN 1.043 nan 8.230 nan 0.000 0.475 1182 R N 2.671 122.964 120.500 -0.345 0.000 2.081 1182 R HA -0.104 4.237 4.340 0.001 0.000 0.235 1182 R C -0.172 175.744 176.300 -0.639 0.000 1.131 1182 R CA 1.310 57.023 56.100 -0.646 0.000 0.960 1182 R CB 0.127 29.754 30.300 -1.121 0.000 0.856 1182 R HN 0.580 nan 8.270 nan 0.000 0.436 1183 W N 0.886 122.158 121.300 -0.047 0.000 2.309 1183 W HA 0.218 4.878 4.660 0.000 0.000 0.332 1183 W C 0.961 177.461 176.519 -0.031 0.000 0.962 1183 W CA -0.686 56.638 57.345 -0.035 0.000 1.497 1183 W CB 1.344 30.777 29.460 -0.045 0.000 1.308 1183 W HN 0.076 nan 8.180 nan 0.000 0.384 1184 T N -1.291 113.349 114.554 0.144 0.000 2.962 1184 T HA -0.122 4.229 4.350 0.001 0.000 0.270 1184 T C 1.631 176.385 174.700 0.091 0.000 1.088 1184 T CA 1.282 63.433 62.100 0.085 0.000 1.127 1184 T CB 0.173 69.072 68.868 0.051 0.000 0.883 1184 T HN 0.353 nan 8.240 nan 0.000 0.493 1185 A N 0.896 123.789 122.820 0.121 0.000 2.251 1185 A HA 0.346 4.666 4.320 0.001 0.000 0.209 1185 A C 1.223 178.848 177.584 0.069 0.000 1.187 1185 A CA -0.076 52.010 52.037 0.082 0.000 0.823 1185 A CB -0.019 19.024 19.000 0.072 0.000 0.846 1185 A HN 0.530 nan 8.150 nan 0.000 0.486 1186 K N 0.979 121.442 120.400 0.106 0.000 3.146 1186 K HA 0.173 4.493 4.320 0.001 0.000 0.168 1186 K C -0.988 175.660 176.600 0.080 0.000 1.075 1186 K CA -0.088 56.238 56.287 0.066 0.000 0.843 1186 K CB 0.847 33.353 32.500 0.010 0.000 1.002 1186 K HN 0.396 nan 8.250 nan 0.000 0.597 1187 Q N 1.831 121.665 119.800 0.056 0.000 2.369 1187 Q HA 0.111 4.451 4.340 0.001 0.000 0.247 1187 Q C -0.443 175.566 176.000 0.017 0.000 1.083 1187 Q CA 0.180 56.003 55.803 0.033 0.000 0.905 1187 Q CB 0.670 29.425 28.738 0.029 0.000 1.305 1187 Q HN 0.080 nan 8.270 nan 0.000 0.465 1188 K N 3.832 124.228 120.400 -0.008 0.000 2.278 1188 K HA 0.094 4.414 4.320 0.001 0.000 0.237 1188 K C 0.911 177.485 176.600 -0.044 0.000 1.229 1188 K CA -0.086 56.193 56.287 -0.014 0.000 1.155 1188 K CB 0.139 32.618 32.500 -0.036 0.000 1.590 1188 K HN 0.541 nan 8.250 nan 0.000 0.290 1189 L N 0.704 121.910 121.223 -0.030 0.000 2.083 1189 L HA -0.143 4.197 4.340 0.001 0.000 0.209 1189 L C 0.209 176.811 176.870 -0.448 0.000 1.083 1189 L CA 1.291 56.024 54.840 -0.177 0.000 0.752 1189 L CB -0.237 41.763 42.059 -0.099 0.000 0.899 1189 L HN 0.397 nan 8.230 nan 0.000 0.433 1190 Y N -0.560 119.730 120.300 -0.017 0.000 2.350 1190 Y HA 0.339 4.889 4.550 0.000 0.000 0.338 1190 Y C 0.242 176.109 175.900 -0.056 0.000 0.961 1190 Y CA -1.182 56.895 58.100 -0.038 0.000 1.100 1190 Y CB 1.598 40.030 38.460 -0.046 0.000 1.179 1190 Y HN -0.142 nan 8.280 nan 0.000 0.454 1191 S N 3.156 118.868 115.700 0.021 0.000 2.472 1191 S HA 0.691 5.162 4.470 0.001 0.000 0.303 1191 S C -0.482 174.084 174.600 -0.058 0.000 1.099 1191 S CA -1.251 56.936 58.200 -0.021 0.000 1.077 1191 S CB 1.523 64.695 63.200 -0.046 0.000 1.031 1191 S HN 0.674 nan 8.310 nan 0.000 0.487 1192 R N 1.040 121.496 120.500 -0.073 0.000 2.641 1192 R HA 0.283 4.623 4.340 0.001 0.000 0.269 1192 R C 0.082 176.289 176.300 -0.155 0.000 1.074 1192 R CA -0.191 55.833 56.100 -0.126 0.000 1.133 1192 R CB 0.194 30.435 30.300 -0.098 0.000 1.029 1192 R HN 0.663 nan 8.270 nan 0.000 0.488 1193 T N 1.615 116.015 114.554 -0.257 0.000 2.866 1193 T HA 0.086 4.437 4.350 0.001 0.000 0.293 1193 T C 1.318 175.865 174.700 -0.254 0.000 1.005 1193 T CA 1.567 63.424 62.100 -0.405 0.000 1.162 1193 T CB 0.462 68.874 68.868 -0.760 0.000 0.968 1193 T HN 0.872 nan 8.240 nan 0.000 0.530 1194 G N 3.272 112.029 108.800 -0.071 0.000 2.241 1194 G HA2 -0.204 3.757 3.960 0.001 0.000 0.244 1194 G HA3 -0.204 3.757 3.960 0.001 0.000 0.244 1194 G C -0.000 174.945 174.900 0.075 0.000 0.998 1194 G CA -0.058 45.112 45.100 0.117 0.000 0.621 1194 G HN 0.690 nan 8.290 nan 0.000 0.519 1195 E N 1.077 121.286 120.200 0.016 0.000 2.349 1195 E HA 0.518 4.868 4.350 0.001 0.000 0.265 1195 E C 0.457 177.070 176.600 0.020 0.000 1.064 1195 E CA 0.260 56.666 56.400 0.010 0.000 0.886 1195 E CB 1.196 30.885 29.700 -0.018 0.000 1.036 1195 E HN 0.499 nan 8.360 nan 0.000 0.413 1196 S N 0.483 116.195 115.700 0.020 0.000 2.593 1196 S HA 0.588 5.058 4.470 0.001 0.000 0.297 1196 S C -0.403 174.188 174.600 -0.016 0.000 1.112 1196 S CA -0.864 57.349 58.200 0.022 0.000 1.043 1196 S CB 1.492 64.723 63.200 0.050 0.000 1.054 1196 S HN 0.209 nan 8.310 nan 0.000 0.516 1197 V N 1.701 121.584 119.914 -0.053 0.000 2.604 1197 V HA 0.534 4.655 4.120 0.001 0.000 0.305 1197 V C -0.327 175.631 176.094 -0.227 0.000 1.043 1197 V CA -0.660 61.529 62.300 -0.185 0.000 0.888 1197 V CB 1.565 33.202 31.823 -0.309 0.000 0.995 1197 V HN 1.035 nan 8.190 nan 0.000 0.429 1198 E N 2.993 123.048 120.200 -0.242 0.000 2.151 1198 E HA 0.619 4.970 4.350 0.001 0.000 0.275 1198 E C -1.582 174.773 176.600 -0.409 0.000 0.936 1198 E CA -0.419 55.882 56.400 -0.166 0.000 0.777 1198 E CB 1.130 30.871 29.700 0.068 0.000 1.108 1198 E HN 0.490 nan 8.360 nan 0.000 0.401 1199 F N 2.449 122.385 119.950 -0.023 0.000 2.509 1199 F HA 0.530 5.057 4.527 0.001 0.000 0.334 1199 F C 0.057 175.807 175.800 -0.083 0.000 1.060 1199 F CA -0.807 57.168 58.000 -0.042 0.000 0.997 1199 F CB 1.437 40.452 39.000 0.025 0.000 1.271 1199 F HN 0.231 nan 8.300 nan 0.000 0.488 1200 V N -2.043 117.944 119.914 0.122 0.000 3.040 1200 V HA 0.565 4.686 4.120 0.001 0.000 0.312 1200 V C -0.632 175.498 176.094 0.060 0.000 1.115 1200 V CA -1.510 60.809 62.300 0.031 0.000 0.998 1200 V CB 1.020 32.803 31.823 -0.066 0.000 1.042 1200 V HN 0.860 nan 8.190 nan 0.000 0.433 1201 c N 2.493 121.119 118.600 0.044 0.000 2.644 1201 c HA 0.332 4.903 4.570 0.001 0.000 0.417 1201 c C 1.018 175.135 174.090 0.045 0.000 1.304 1201 c CA -0.358 55.998 56.329 0.045 0.000 2.035 1201 c CB -0.620 41.941 42.510 0.085 0.000 2.673 1201 c HN 0.942 nan 8.230 nan 0.000 0.602 1202 K N 1.421 121.829 120.400 0.015 0.000 2.276 1202 K HA 0.366 4.687 4.320 0.001 0.000 0.259 1202 K C 0.692 177.410 176.600 0.196 0.000 1.001 1202 K CA -0.033 56.284 56.287 0.051 0.000 0.927 1202 K CB 0.226 32.693 32.500 -0.055 0.000 0.969 1202 K HN 0.785 nan 8.250 nan 0.000 0.490 1203 R N 1.115 121.704 120.500 0.148 0.000 2.485 1203 R HA 0.092 4.433 4.340 0.001 0.000 0.304 1203 R C 1.045 177.454 176.300 0.181 0.000 0.934 1203 R CA 0.915 57.092 56.100 0.129 0.000 1.102 1203 R CB -1.605 28.742 30.300 0.078 0.000 0.906 1203 R HN 0.991 nan 8.270 nan 0.000 0.407 1204 G N 0.283 109.129 108.800 0.077 0.000 2.131 1204 G HA2 -0.176 3.785 3.960 0.001 0.000 0.223 1204 G HA3 -0.176 3.785 3.960 0.001 0.000 0.223 1204 G C -0.328 174.385 174.900 -0.312 0.000 0.990 1204 G CA 0.405 45.443 45.100 -0.104 0.000 0.671 1204 G HN 0.982 nan 8.290 nan 0.000 0.521 1205 Y N -1.103 119.195 120.300 -0.004 0.000 2.605 1205 Y HA 0.863 5.414 4.550 0.001 0.000 0.343 1205 Y C 0.470 176.367 175.900 -0.005 0.000 1.036 1205 Y CA -0.094 58.003 58.100 -0.004 0.000 1.065 1205 Y CB 1.594 40.053 38.460 -0.002 0.000 1.288 1205 Y HN 0.613 nan 8.280 nan 0.000 0.481 1206 R N 0.827 121.420 120.500 0.156 0.000 2.795 1206 R HA 0.699 5.039 4.340 0.001 0.000 0.275 1206 R C -1.357 174.985 176.300 0.070 0.000 0.981 1206 R CA -1.108 55.042 56.100 0.082 0.000 0.917 1206 R CB 0.881 31.204 30.300 0.037 0.000 1.202 1206 R HN 0.852 nan 8.270 nan 0.000 0.469 1207 L N 2.768 124.018 121.223 0.045 0.000 2.640 1207 L HA 0.061 4.402 4.340 0.001 0.000 0.280 1207 L C 1.293 178.170 176.870 0.011 0.000 1.229 1207 L CA 0.321 55.175 54.840 0.025 0.000 0.919 1207 L CB 0.709 42.781 42.059 0.021 0.000 1.168 1207 L HN 1.028 nan 8.230 nan 0.000 0.496 1208 S N 2.321 118.016 115.700 -0.008 0.000 2.593 1208 S HA 0.221 4.691 4.470 0.001 0.000 0.269 1208 S C 0.260 174.847 174.600 -0.022 0.000 1.334 1208 S CA -0.658 57.530 58.200 -0.020 0.000 1.015 1208 S CB 1.395 64.565 63.200 -0.050 0.000 0.912 1208 S HN 0.672 nan 8.310 nan 0.000 0.541 1209 S N 1.376 117.063 115.700 -0.022 0.000 2.576 1209 S HA 0.348 4.819 4.470 0.001 0.000 0.276 1209 S C 0.601 175.184 174.600 -0.028 0.000 1.339 1209 S CA -0.448 57.739 58.200 -0.021 0.000 1.039 1209 S CB -0.009 63.180 63.200 -0.017 0.000 0.902 1209 S HN 0.977 nan 8.310 nan 0.000 0.516 1210 R N -0.954 119.530 120.500 -0.026 0.000 3.977 1210 R HA -0.158 4.182 4.340 0.001 0.000 0.428 1210 R C 0.325 176.609 176.300 -0.027 0.000 1.079 1210 R CA 1.055 57.139 56.100 -0.027 0.000 1.269 1210 R CB -2.538 27.747 30.300 -0.026 0.000 1.856 1210 R HN 0.770 nan 8.270 nan 0.000 0.551 1211 S N 0.587 116.270 115.700 -0.029 0.000 2.562 1211 S HA 0.065 4.535 4.470 0.001 0.000 0.281 1211 S C 0.263 174.876 174.600 0.021 0.000 1.333 1211 S CA -0.296 57.894 58.200 -0.018 0.000 1.052 1211 S CB 0.619 63.803 63.200 -0.026 0.000 0.884 1211 S HN 0.320 nan 8.310 nan 0.000 0.506 1212 H N 2.557 121.612 119.070 -0.024 0.000 2.929 1212 H HA 0.139 4.695 4.556 0.001 0.000 0.358 1212 H C 0.670 176.008 175.328 0.017 0.000 1.111 1212 H CA 0.924 56.974 56.048 0.004 0.000 1.409 1212 H CB 0.393 30.166 29.762 0.019 0.000 1.373 1212 H HN 0.653 nan 8.280 nan 0.000 0.610 1213 T N 4.908 119.432 114.554 -0.049 0.000 2.906 1213 T HA -0.056 4.294 4.350 0.001 0.000 0.320 1213 T C 1.895 176.757 174.700 0.270 0.000 1.088 1213 T CA -0.024 62.130 62.100 0.091 0.000 1.120 1213 T CB 0.375 69.249 68.868 0.010 0.000 1.000 1213 T HN 0.510 nan 8.240 nan 0.000 0.550 1214 L N 0.526 121.859 121.223 0.183 0.000 2.131 1214 L HA -0.013 4.327 4.340 0.001 0.000 0.210 1214 L C 1.779 178.816 176.870 0.278 0.000 1.092 1214 L CA 1.141 56.115 54.840 0.223 0.000 0.759 1214 L CB -0.179 41.969 42.059 0.149 0.000 0.903 1214 L HN 0.486 nan 8.230 nan 0.000 0.435 1215 R N 0.730 121.356 120.500 0.210 0.000 2.265 1215 R HA 0.440 4.780 4.340 0.001 0.000 0.314 1215 R C -0.389 176.051 176.300 0.234 0.000 1.053 1215 R CA 0.602 56.812 56.100 0.184 0.000 0.931 1215 R CB 0.713 31.095 30.300 0.136 0.000 1.024 1215 R HN 0.075 nan 8.270 nan 0.000 0.457 1216 T N 1.193 115.853 114.554 0.177 0.000 2.900 1216 T HA 0.405 4.756 4.350 0.001 0.000 0.303 1216 T C -0.653 174.083 174.700 0.060 0.000 1.142 1216 T CA -0.668 61.504 62.100 0.120 0.000 1.007 1216 T CB 1.754 70.575 68.868 -0.079 0.000 1.156 1216 T HN 0.409 nan 8.240 nan 0.000 0.490 1217 T N 1.323 115.915 114.554 0.063 0.000 2.794 1217 T HA 0.474 4.824 4.350 0.001 0.000 0.280 1217 T C 0.175 174.922 174.700 0.078 0.000 0.987 1217 T CA -0.395 61.757 62.100 0.087 0.000 0.993 1217 T CB 0.809 69.765 68.868 0.147 0.000 0.939 1217 T HN 0.933 nan 8.240 nan 0.000 0.449 1218 c N 5.827 124.461 118.600 0.056 0.000 2.629 1218 c HA 0.413 4.983 4.570 0.001 0.000 0.410 1218 c C -0.303 173.863 174.090 0.125 0.000 1.339 1218 c CA -0.580 55.770 56.329 0.034 0.000 1.810 1218 c CB -0.977 41.510 42.510 -0.040 0.000 2.549 1218 c HN 0.874 nan 8.230 nan 0.000 0.589 1219 W N 7.663 128.952 121.300 -0.018 0.000 2.543 1219 W HA 0.273 4.934 4.660 0.001 0.000 0.318 1219 W C 0.045 176.575 176.519 0.017 0.000 1.002 1219 W CA -0.413 56.934 57.345 0.003 0.000 1.302 1219 W CB 0.672 30.137 29.460 0.008 0.000 1.299 1219 W HN 0.982 nan 8.180 nan 0.000 0.424 1220 D N 3.620 123.678 120.400 -0.569 0.000 2.704 1220 D HA -0.201 4.440 4.640 0.001 0.000 0.232 1220 D C 1.090 177.372 176.300 -0.030 0.000 1.183 1220 D CA 2.726 56.588 54.000 -0.230 0.000 0.647 1220 D CB -0.834 39.906 40.800 -0.099 0.000 1.013 1220 D HN 0.911 nan 8.370 nan 0.000 0.415 1221 G N -0.385 108.390 108.800 -0.043 0.000 2.234 1221 G HA2 -0.314 3.646 3.960 0.001 0.000 0.235 1221 G HA3 -0.314 3.646 3.960 0.001 0.000 0.235 1221 G C 0.244 175.142 174.900 -0.003 0.000 0.997 1221 G CA 0.482 45.568 45.100 -0.023 0.000 0.623 1221 G HN 0.707 nan 8.290 nan 0.000 0.514 1222 K N 0.938 121.354 120.400 0.026 0.000 2.235 1222 K HA 0.789 5.109 4.320 0.001 0.000 0.266 1222 K C -0.494 176.115 176.600 0.014 0.000 0.980 1222 K CA -0.798 55.515 56.287 0.044 0.000 0.849 1222 K CB 0.788 33.338 32.500 0.082 0.000 1.098 1222 K HN 0.204 nan 8.250 nan 0.000 0.445 1223 L N 3.306 124.496 121.223 -0.054 0.000 2.341 1223 L HA 0.416 4.757 4.340 0.001 0.000 0.278 1223 L C -0.186 176.547 176.870 -0.228 0.000 1.005 1223 L CA -0.696 54.016 54.840 -0.214 0.000 0.818 1223 L CB 1.864 43.642 42.059 -0.469 0.000 1.259 1223 L HN 0.694 nan 8.230 nan 0.000 0.418 1224 E N 3.225 123.272 120.200 -0.255 0.000 2.044 1224 E HA 0.210 4.561 4.350 0.001 0.000 0.282 1224 E C -1.406 175.022 176.600 -0.287 0.000 1.031 1224 E CA -0.555 55.728 56.400 -0.195 0.000 0.824 1224 E CB 0.613 30.177 29.700 -0.227 0.000 1.076 1224 E HN 0.334 nan 8.360 nan 0.000 0.395 1225 Y N 4.991 125.234 120.300 -0.094 0.000 2.304 1225 Y HA 0.241 4.791 4.550 0.000 0.000 0.327 1225 Y C -1.637 174.222 175.900 -0.068 0.000 1.209 1225 Y CA -1.990 56.026 58.100 -0.140 0.000 1.299 1225 Y CB 0.477 38.879 38.460 -0.097 0.000 1.249 1225 Y HN 0.511 nan 8.280 nan 0.000 0.519 1226 P HA 0.206 nan 4.420 nan 0.000 0.276 1226 P C -0.965 176.298 177.300 -0.062 0.000 1.252 1226 P CA -0.444 62.676 63.100 0.034 0.000 0.802 1226 P CB 1.190 32.931 31.700 0.069 0.000 1.035 1227 T N 0.888 115.339 114.554 -0.170 0.000 2.848 1227 T HA 0.417 4.767 4.350 0.001 0.000 0.285 1227 T C -0.546 174.077 174.700 -0.128 0.000 0.995 1227 T CA -0.181 61.735 62.100 -0.306 0.000 0.970 1227 T CB 0.481 68.993 68.868 -0.594 0.000 0.976 1227 T HN 0.392 nan 8.240 nan 0.000 0.441 1228 c N 2.509 121.062 118.600 -0.077 0.000 2.435 1228 c HA 0.972 5.542 4.570 0.001 0.000 0.333 1228 c C 0.536 174.678 174.090 0.085 0.000 1.202 1228 c CA -0.748 55.588 56.329 0.012 0.000 1.830 1228 c CB 0.688 43.221 42.510 0.039 0.000 2.326 1228 c HN 1.048 nan 8.230 nan 0.000 0.507 1229 A N 1.970 124.891 122.820 0.168 0.000 2.374 1229 A HA 0.759 5.079 4.320 0.001 0.000 0.317 1229 A C -0.420 177.302 177.584 0.230 0.000 1.094 1229 A CA -0.515 51.645 52.037 0.204 0.000 0.765 1229 A CB 0.929 19.971 19.000 0.070 0.000 1.268 1229 A HN 0.865 nan 8.150 nan 0.000 0.438 1230 K N 0.000 120.455 120.400 0.092 0.000 2.780 1230 K HA 0.000 4.320 4.320 0.001 0.000 0.191 1230 K CA 0.000 56.063 56.287 -0.373 0.000 0.838 1230 K CB 0.000 32.284 32.500 -0.360 0.000 1.064 1230 K HN 0.000 nan 8.250 nan 0.000 0.543