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 1jod_1_B DATA FIRST_RESID 1104 DATA SEQUENCE DGPQKQQLEX PLVLDQDLTQ QXRLRVESLK QRGEKKQDGE KLIRPAESVY DATA SEQUENCE RLDFIQQQKL QFDHWNVVLD KPGKVTITGT SQNWTPDLTN LXTRQLLDPA DATA SEQUENCE AIFWRKEDSD AXDWNEADAL EFGERLSDLA KIRKVXYFLI TFGEGVEPAN DATA SEQUENCE LKASVVFNQL 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 1104 D HA 0.000 nan 4.640 nan 0.000 0.175 1104 D C 0.000 176.312 176.300 0.019 0.000 2.045 1104 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1104 D CB 0.000 40.814 40.800 0.023 0.000 0.688 1105 G N 1.624 110.432 108.800 0.013 0.000 2.470 1105 G HA2 0.545 4.505 3.960 -0.000 0.000 0.320 1105 G HA3 0.545 4.505 3.960 -0.000 0.000 0.320 1105 G C -2.012 172.893 174.900 0.007 0.000 1.245 1105 G CA -1.105 44.001 45.100 0.010 0.000 0.935 1105 G HN -0.050 nan 8.290 nan 0.000 0.476 1106 P HA -0.051 nan 4.420 nan 0.000 0.239 1106 P C -0.048 177.254 177.300 0.002 0.000 1.184 1106 P CA 0.649 63.754 63.100 0.007 0.000 0.760 1106 P CB 0.461 32.166 31.700 0.009 0.000 0.884 1107 Q N 0.394 120.194 119.800 0.001 0.000 2.327 1107 Q HA 0.581 4.921 4.340 -0.000 0.000 0.270 1107 Q C -0.555 175.442 176.000 -0.005 0.000 1.022 1107 Q CA -0.366 55.436 55.803 -0.002 0.000 0.773 1107 Q CB 2.270 31.008 28.738 -0.000 0.000 1.251 1107 Q HN -0.059 nan 8.270 nan 0.000 0.457 1108 K N 1.640 122.034 120.400 -0.010 0.000 2.768 1108 K HA 0.064 4.384 4.320 -0.000 0.000 0.283 1108 K C -1.559 175.030 176.600 -0.019 0.000 1.078 1108 K CA -0.439 55.840 56.287 -0.014 0.000 0.920 1108 K CB 1.522 34.011 32.500 -0.018 0.000 1.390 1108 K HN 0.524 nan 8.250 nan 0.000 0.389 1109 Q N 2.635 122.424 119.800 -0.018 0.000 2.293 1109 Q HA 0.267 4.607 4.340 -0.000 0.000 0.251 1109 Q C -0.681 175.303 176.000 -0.027 0.000 0.930 1109 Q CA -0.341 55.450 55.803 -0.019 0.000 0.893 1109 Q CB 1.542 30.271 28.738 -0.015 0.000 1.215 1109 Q HN 0.350 nan 8.270 nan 0.000 0.425 1110 Q N 1.657 121.437 119.800 -0.034 0.000 2.394 1110 Q HA 0.617 4.957 4.340 -0.000 0.000 0.273 1110 Q C -1.132 174.850 176.000 -0.030 0.000 1.089 1110 Q CA -0.623 55.149 55.803 -0.051 0.000 0.812 1110 Q CB 2.169 30.847 28.738 -0.100 0.000 1.353 1110 Q HN 0.470 nan 8.270 nan 0.000 0.438 1111 L N 1.346 122.567 121.223 -0.004 0.000 2.376 1111 L HA 0.496 4.836 4.340 -0.000 0.000 0.275 1111 L C -0.203 176.695 176.870 0.046 0.000 0.987 1111 L CA -0.502 54.349 54.840 0.019 0.000 0.828 1111 L CB 1.912 43.987 42.059 0.027 0.000 1.249 1111 L HN 0.652 nan 8.230 nan 0.000 0.409 1115 L N 2.007 123.271 121.223 0.068 0.000 2.283 1115 L HA 0.436 4.776 4.340 -0.000 0.000 0.287 1115 L C 0.421 177.442 176.870 0.252 0.000 1.073 1115 L CA -0.822 54.109 54.840 0.152 0.000 0.822 1115 L CB 1.150 43.265 42.059 0.093 0.000 1.186 1115 L HN 0.139 nan 8.230 nan 0.000 0.436 1116 V N 3.352 123.334 119.914 0.113 0.000 2.612 1116 V HA 0.253 4.373 4.120 -0.000 0.000 0.301 1116 V C 0.227 176.102 176.094 -0.364 0.000 1.046 1116 V CA -0.982 61.294 62.300 -0.040 0.000 0.946 1116 V CB 2.187 33.987 31.823 -0.038 0.000 1.003 1116 V HN 0.464 nan 8.190 nan 0.000 0.459 1117 L N 3.048 123.912 121.223 -0.598 0.000 2.500 1117 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 1117 L C 0.553 177.228 176.870 -0.326 0.000 1.149 1117 L CA 0.604 54.939 54.840 -0.841 0.000 0.897 1117 L CB -0.262 41.489 42.059 -0.515 0.000 1.178 1117 L HN 0.780 nan 8.230 nan 0.000 0.473 1118 D N 4.032 124.305 120.400 -0.212 0.000 2.713 1118 D HA 0.021 4.661 4.640 -0.000 0.000 0.229 1118 D C 0.899 177.205 176.300 0.010 0.000 1.136 1118 D CA -0.029 53.968 54.000 -0.005 0.000 1.010 1118 D CB 0.480 41.372 40.800 0.153 0.000 1.084 1118 D HN 0.752 nan 8.370 nan 0.000 0.495 1119 Q N 0.552 120.340 119.800 -0.021 0.000 2.112 1119 Q HA -0.214 4.125 4.340 -0.000 0.000 0.206 1119 Q C 1.805 177.817 176.000 0.021 0.000 0.987 1119 Q CA 2.023 57.827 55.803 0.002 0.000 0.858 1119 Q CB 0.109 28.841 28.738 -0.010 0.000 0.905 1119 Q HN 0.589 nan 8.270 nan 0.000 0.420 1120 D N 0.413 120.824 120.400 0.019 0.000 2.084 1120 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 1120 D C 1.908 178.222 176.300 0.023 0.000 0.990 1120 D CA 1.060 55.071 54.000 0.018 0.000 0.826 1120 D CB -0.305 40.503 40.800 0.013 0.000 0.971 1120 D HN 0.230 nan 8.370 nan 0.000 0.453 1121 L N 1.236 122.475 121.223 0.026 0.000 2.179 1121 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 1121 L C 2.310 179.218 176.870 0.063 0.000 1.096 1121 L CA 1.513 56.366 54.840 0.021 0.000 0.779 1121 L CB -0.849 41.189 42.059 -0.035 0.000 0.922 1121 L HN -0.046 nan 8.230 nan 0.000 0.443 1122 T N -0.411 114.191 114.554 0.080 0.000 2.635 1122 T HA -0.323 4.027 4.350 -0.000 0.000 0.267 1122 T C 1.703 176.449 174.700 0.077 0.000 1.040 1122 T CA 2.090 64.251 62.100 0.102 0.000 1.156 1122 T CB -0.238 68.692 68.868 0.104 0.000 0.863 1122 T HN 0.572 nan 8.240 nan 0.000 0.430 1123 Q N 0.801 120.634 119.800 0.055 0.000 2.061 1123 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 1123 Q C 1.235 177.259 176.000 0.041 0.000 0.984 1123 Q CA 1.067 56.896 55.803 0.043 0.000 0.846 1123 Q CB -0.156 28.600 28.738 0.030 0.000 0.902 1123 Q HN 0.575 nan 8.270 nan 0.000 0.421 1127 L N 2.106 123.349 121.223 0.032 0.000 2.109 1127 L HA 0.060 4.399 4.340 -0.000 0.000 0.207 1127 L C 2.539 179.424 176.870 0.024 0.000 1.086 1127 L CA 1.863 56.718 54.840 0.025 0.000 0.760 1127 L CB -0.373 41.700 42.059 0.023 0.000 0.910 1127 L HN 0.056 nan 8.230 nan 0.000 0.437 1128 R N -0.293 120.224 120.500 0.029 0.000 2.083 1128 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 1128 R C 2.246 178.560 176.300 0.022 0.000 1.137 1128 R CA 2.124 58.240 56.100 0.027 0.000 0.951 1128 R CB -1.002 29.319 30.300 0.034 0.000 0.851 1128 R HN 0.372 nan 8.270 nan 0.000 0.434 1129 V N -1.042 118.885 119.914 0.022 0.000 2.867 1129 V HA -0.108 4.012 4.120 -0.000 0.000 0.260 1129 V C 1.607 177.711 176.094 0.016 0.000 1.099 1129 V CA 2.116 64.427 62.300 0.018 0.000 1.122 1129 V CB -0.387 31.447 31.823 0.019 0.000 0.708 1129 V HN 0.427 nan 8.190 nan 0.000 0.490 1130 E N 0.390 120.600 120.200 0.017 0.000 2.250 1130 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 1130 E C 2.356 178.963 176.600 0.013 0.000 0.986 1130 E CA 0.962 57.371 56.400 0.015 0.000 0.849 1130 E CB 0.125 29.834 29.700 0.015 0.000 0.797 1130 E HN 0.727 nan 8.360 nan 0.000 0.482 1131 S N 1.046 116.754 115.700 0.014 0.000 2.368 1131 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 1131 S C 1.984 176.591 174.600 0.011 0.000 1.029 1131 S CA 0.662 58.870 58.200 0.013 0.000 0.988 1131 S CB -0.079 63.130 63.200 0.015 0.000 0.838 1131 S HN 0.215 nan 8.310 nan 0.000 0.462 1132 L N 0.860 122.090 121.223 0.012 0.000 2.201 1132 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 1132 L C 2.379 179.253 176.870 0.008 0.000 1.105 1132 L CA 1.068 55.914 54.840 0.010 0.000 0.775 1132 L CB -0.399 41.666 42.059 0.009 0.000 0.913 1132 L HN 0.245 nan 8.230 nan 0.000 0.440 1133 K N -0.136 120.269 120.400 0.009 0.000 2.005 1133 K HA -0.112 4.207 4.320 -0.000 0.000 0.206 1133 K C 2.164 178.768 176.600 0.007 0.000 1.044 1133 K CA 1.070 57.361 56.287 0.008 0.000 0.942 1133 K CB -0.067 32.439 32.500 0.009 0.000 0.727 1133 K HN 0.280 nan 8.250 nan 0.000 0.439 1134 Q N 0.157 119.961 119.800 0.008 0.000 2.167 1134 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 1134 Q C 1.955 177.959 176.000 0.006 0.000 0.970 1134 Q CA 0.956 56.763 55.803 0.007 0.000 0.855 1134 Q CB 0.161 28.904 28.738 0.007 0.000 0.911 1134 Q HN 0.123 nan 8.270 nan 0.000 0.438 1135 R N -0.829 119.675 120.500 0.007 0.000 2.161 1135 R HA 0.048 4.388 4.340 -0.000 0.000 0.213 1135 R C 1.347 177.651 176.300 0.006 0.000 1.055 1135 R CA 0.942 57.046 56.100 0.007 0.000 0.996 1135 R CB -0.218 30.086 30.300 0.007 0.000 0.901 1135 R HN 0.405 nan 8.270 nan 0.000 0.456 1136 G N 1.775 110.578 108.800 0.006 0.000 2.160 1136 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 1136 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 1136 G C -0.292 174.611 174.900 0.005 0.000 1.022 1136 G CA 0.411 45.514 45.100 0.005 0.000 0.741 1136 G HN 0.352 nan 8.290 nan 0.000 0.508 1137 E N -0.110 120.093 120.200 0.005 0.000 2.283 1137 E HA 0.605 4.955 4.350 -0.000 0.000 0.267 1137 E C 0.590 177.193 176.600 0.005 0.000 1.045 1137 E CA -0.578 55.825 56.400 0.005 0.000 0.884 1137 E CB 0.880 30.584 29.700 0.007 0.000 1.106 1137 E HN 0.395 nan 8.360 nan 0.000 0.408 1138 K N 1.281 121.684 120.400 0.004 0.000 2.090 1138 K HA 0.259 4.579 4.320 -0.000 0.000 0.249 1138 K C -0.531 176.071 176.600 0.003 0.000 0.995 1138 K CA -0.816 55.472 56.287 0.002 0.000 0.914 1138 K CB 0.781 33.282 32.500 0.001 0.000 1.057 1138 K HN 0.324 nan 8.250 nan 0.000 0.462 1139 K N 1.329 121.730 120.400 0.001 0.000 2.355 1139 K HA 0.031 4.350 4.320 -0.000 0.000 0.270 1139 K C -0.286 176.314 176.600 0.000 0.000 1.003 1139 K CA -0.375 55.912 56.287 0.000 0.000 0.957 1139 K CB 0.337 32.834 32.500 -0.004 0.000 0.939 1139 K HN 0.359 nan 8.250 nan 0.000 0.482 1140 Q N 1.298 121.100 119.800 0.003 0.000 2.369 1140 Q HA -0.081 4.259 4.340 -0.000 0.000 0.295 1140 Q C -0.453 175.545 176.000 -0.003 0.000 1.075 1140 Q CA 0.204 56.009 55.803 0.003 0.000 0.941 1140 Q CB 0.349 29.092 28.738 0.009 0.000 1.260 1140 Q HN 0.463 nan 8.270 nan 0.000 0.417 1141 D N 1.015 121.414 120.400 -0.001 0.000 2.455 1141 D HA 0.048 4.688 4.640 -0.000 0.000 0.265 1141 D C 0.813 177.107 176.300 -0.010 0.000 1.284 1141 D CA 1.575 55.573 54.000 -0.005 0.000 0.944 1141 D CB -0.072 40.727 40.800 -0.002 0.000 1.121 1141 D HN 0.791 nan 8.370 nan 0.000 0.525 1142 G N 2.991 111.781 108.800 -0.016 0.000 2.141 1142 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.242 1142 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.242 1142 G C 0.370 175.248 174.900 -0.037 0.000 0.982 1142 G CA 0.076 45.161 45.100 -0.025 0.000 0.662 1142 G HN 0.571 nan 8.290 nan 0.000 0.527 1143 E N 0.505 120.685 120.200 -0.033 0.000 2.360 1143 E HA 0.348 4.697 4.350 -0.000 0.000 0.269 1143 E C 0.117 176.683 176.600 -0.056 0.000 1.022 1143 E CA -0.502 55.871 56.400 -0.045 0.000 0.887 1143 E CB 0.402 30.087 29.700 -0.025 0.000 0.990 1143 E HN 0.059 nan 8.360 nan 0.000 0.426 1144 K N 5.730 126.077 120.400 -0.088 0.000 2.264 1144 K HA 0.215 4.535 4.320 -0.000 0.000 0.277 1144 K C -0.978 175.580 176.600 -0.070 0.000 1.067 1144 K CA -0.463 55.770 56.287 -0.090 0.000 0.900 1144 K CB 0.174 32.592 32.500 -0.137 0.000 1.124 1144 K HN 0.541 nan 8.250 nan 0.000 0.469 1145 L N 6.053 127.252 121.223 -0.039 0.000 2.281 1145 L HA 0.361 4.701 4.340 -0.000 0.000 0.285 1145 L C 0.947 177.812 176.870 -0.007 0.000 1.074 1145 L CA -0.547 54.282 54.840 -0.018 0.000 0.817 1145 L CB 1.002 43.057 42.059 -0.006 0.000 1.168 1145 L HN 0.524 nan 8.230 nan 0.000 0.434 1146 I N 4.720 125.294 120.570 0.006 0.000 2.668 1146 I HA -0.002 4.168 4.170 -0.000 0.000 0.285 1146 I C 0.564 176.703 176.117 0.037 0.000 1.168 1146 I CA 0.102 61.420 61.300 0.029 0.000 1.424 1146 I CB 0.102 38.135 38.000 0.055 0.000 1.377 1146 I HN 0.676 nan 8.210 nan 0.000 0.560 1147 R N 7.455 127.980 120.500 0.042 0.000 2.583 1147 R HA 0.272 4.612 4.340 -0.000 0.000 0.268 1147 R C -1.713 174.626 176.300 0.064 0.000 1.101 1147 R CA -1.253 54.874 56.100 0.044 0.000 1.180 1147 R CB -0.163 30.160 30.300 0.038 0.000 1.128 1147 R HN 0.458 nan 8.270 nan 0.000 0.568 1148 P HA -0.079 nan 4.420 nan 0.000 0.219 1148 P C 0.518 177.873 177.300 0.091 0.000 1.150 1148 P CA 1.074 64.212 63.100 0.064 0.000 0.814 1148 P CB 0.183 31.910 31.700 0.045 0.000 0.787 1149 A N -0.840 122.040 122.820 0.100 0.000 2.206 1149 A HA -0.037 4.282 4.320 -0.000 0.000 0.211 1149 A C 0.854 178.575 177.584 0.227 0.000 1.158 1149 A CA 0.740 52.865 52.037 0.147 0.000 0.761 1149 A CB -0.651 18.416 19.000 0.112 0.000 0.801 1149 A HN 0.214 nan 8.150 nan 0.000 0.473 1150 E N -0.635 119.677 120.200 0.186 0.000 2.212 1150 E HA 0.539 4.889 4.350 -0.000 0.000 0.270 1150 E C -0.726 176.041 176.600 0.278 0.000 0.956 1150 E CA -0.481 56.044 56.400 0.209 0.000 0.825 1150 E CB 1.597 31.369 29.700 0.121 0.000 1.167 1150 E HN 0.135 nan 8.360 nan 0.000 0.400 1151 S N 0.917 116.835 115.700 0.362 0.000 2.548 1151 S HA 0.332 4.802 4.470 -0.000 0.000 0.276 1151 S C -1.097 173.796 174.600 0.488 0.000 1.129 1151 S CA -0.799 57.664 58.200 0.439 0.000 0.931 1151 S CB 1.187 64.785 63.200 0.664 0.000 1.068 1151 S HN 0.238 nan 8.310 nan 0.000 0.480 1152 V N 5.503 125.659 119.914 0.403 0.000 2.455 1152 V HA 0.365 4.484 4.120 -0.000 0.000 0.273 1152 V C -0.899 175.492 176.094 0.495 0.000 1.045 1152 V CA -0.104 62.450 62.300 0.422 0.000 0.976 1152 V CB -0.446 31.549 31.823 0.286 0.000 0.993 1152 V HN 0.799 nan 8.190 nan 0.000 0.475 1153 Y N 3.887 124.407 120.300 0.367 0.000 2.446 1153 Y HA 0.651 5.201 4.550 -0.000 0.000 0.338 1153 Y C 0.372 176.554 175.900 0.470 0.000 1.055 1153 Y CA -1.004 57.308 58.100 0.353 0.000 1.101 1153 Y CB 1.645 40.261 38.460 0.260 0.000 1.221 1153 Y HN 0.510 nan 8.280 nan 0.000 0.460 1154 R N 2.553 123.277 120.500 0.373 0.000 2.637 1154 R HA 0.719 5.058 4.340 -0.000 0.000 0.291 1154 R C -2.131 174.248 176.300 0.132 0.000 0.963 1154 R CA -0.969 55.259 56.100 0.213 0.000 0.901 1154 R CB 1.336 31.682 30.300 0.077 0.000 1.160 1154 R HN 0.630 nan 8.270 nan 0.000 0.457 1155 L N 2.995 124.220 121.223 0.003 0.000 2.406 1155 L HA 0.445 4.785 4.340 -0.000 0.000 0.272 1155 L C -1.769 174.806 176.870 -0.491 0.000 0.980 1155 L CA -0.228 54.530 54.840 -0.137 0.000 0.831 1155 L CB 2.019 44.114 42.059 0.060 0.000 1.253 1155 L HN 0.629 nan 8.230 nan 0.000 0.406 1156 D N 5.280 125.437 120.400 -0.405 0.000 2.349 1156 D HA 0.373 5.012 4.640 -0.000 0.000 0.232 1156 D C -0.939 175.122 176.300 -0.399 0.000 1.071 1156 D CA 0.245 54.015 54.000 -0.383 0.000 0.832 1156 D CB 0.717 41.404 40.800 -0.187 0.000 1.086 1156 D HN 0.296 nan 8.370 nan 0.000 0.504 1157 F N 2.304 122.197 119.950 -0.094 0.000 2.471 1157 F HA 0.211 4.738 4.527 -0.000 0.000 0.365 1157 F C 1.497 177.215 175.800 -0.136 0.000 1.095 1157 F CA -0.460 57.447 58.000 -0.156 0.000 1.174 1157 F CB 0.444 39.329 39.000 -0.192 0.000 1.105 1157 F HN 0.436 nan 8.300 nan 0.000 0.535 1158 I N 1.617 122.190 120.570 0.005 0.000 2.500 1158 I HA -0.130 4.039 4.170 -0.000 0.000 0.252 1158 I C 0.705 176.805 176.117 -0.027 0.000 1.142 1158 I CA 1.215 62.502 61.300 -0.021 0.000 1.451 1158 I CB -0.124 37.855 38.000 -0.035 0.000 1.093 1158 I HN 0.567 nan 8.210 nan 0.000 0.430 1159 Q N 0.364 120.133 119.800 -0.051 0.000 3.244 1159 Q HA 0.183 4.523 4.340 -0.000 0.000 0.249 1159 Q C 0.435 176.369 176.000 -0.110 0.000 0.951 1159 Q CA -0.158 55.602 55.803 -0.072 0.000 0.740 1159 Q CB 1.293 29.983 28.738 -0.080 0.000 1.334 1159 Q HN 0.242 nan 8.270 nan 0.000 0.448 1160 Q N 0.107 119.853 119.800 -0.090 0.000 2.250 1160 Q HA -0.244 4.096 4.340 -0.000 0.000 0.215 1160 Q C 0.277 176.176 176.000 -0.169 0.000 1.002 1160 Q CA 1.532 57.245 55.803 -0.150 0.000 0.910 1160 Q CB 0.243 28.921 28.738 -0.101 0.000 0.939 1160 Q HN 0.472 nan 8.270 nan 0.000 0.416 1161 Q N -0.504 119.227 119.800 -0.116 0.000 2.204 1161 Q HA 0.238 4.578 4.340 -0.000 0.000 0.254 1161 Q C -0.117 175.831 176.000 -0.088 0.000 0.981 1161 Q CA -0.294 55.452 55.803 -0.095 0.000 0.897 1161 Q CB 1.262 29.961 28.738 -0.065 0.000 1.273 1161 Q HN 0.091 nan 8.270 nan 0.000 0.464 1162 K N -0.384 119.977 120.400 -0.065 0.000 3.349 1162 K HA -0.189 4.131 4.320 -0.000 0.000 0.310 1162 K C -0.364 176.212 176.600 -0.040 0.000 1.267 1162 K CA 0.400 56.660 56.287 -0.044 0.000 0.920 1162 K CB -1.434 31.044 32.500 -0.036 0.000 1.240 1162 K HN 0.466 nan 8.250 nan 0.000 0.453 1163 L N 0.897 122.077 121.223 -0.072 0.000 2.326 1163 L HA 0.139 4.479 4.340 -0.000 0.000 0.278 1163 L C 1.563 178.492 176.870 0.098 0.000 1.092 1163 L CA 0.149 54.961 54.840 -0.047 0.000 0.810 1163 L CB 1.211 43.076 42.059 -0.323 0.000 1.153 1163 L HN 0.195 nan 8.230 nan 0.000 0.439 1164 Q N 3.522 123.450 119.800 0.214 0.000 2.280 1164 Q HA 0.100 4.440 4.340 -0.000 0.000 0.244 1164 Q C -0.409 175.746 176.000 0.259 0.000 0.847 1164 Q CA -0.441 55.473 55.803 0.185 0.000 0.945 1164 Q CB 0.957 29.747 28.738 0.086 0.000 1.115 1164 Q HN 0.521 nan 8.270 nan 0.000 0.513 1165 F N 1.164 121.179 119.950 0.108 0.000 2.121 1165 F HA -0.280 4.246 4.527 -0.001 0.000 0.470 1165 F C -0.190 175.442 175.800 -0.281 0.000 1.232 1165 F CA 0.895 58.688 58.000 -0.346 0.000 1.518 1165 F CB -0.376 38.420 39.000 -0.340 0.000 2.410 1165 F HN 0.296 nan 8.300 nan 0.000 0.729 1166 D N 3.721 123.425 120.400 -1.160 0.000 2.628 1166 D HA 0.058 4.698 4.640 -0.000 0.000 0.258 1166 D C 0.727 176.331 176.300 -1.160 0.000 1.165 1166 D CA 1.500 54.974 54.000 -0.876 0.000 0.991 1166 D CB 0.264 40.574 40.800 -0.817 0.000 1.104 1166 D HN 0.786 nan 8.370 nan 0.000 0.438 1167 H N -3.280 115.054 119.070 -1.228 0.000 3.318 1167 H HA 0.285 4.841 4.556 -0.000 0.000 0.291 1167 H C -1.197 173.668 175.328 -0.772 0.000 1.628 1167 H CA -1.034 54.533 56.048 -0.803 0.000 1.202 1167 H CB 0.198 29.798 29.762 -0.270 0.000 1.802 1167 H HN 0.069 nan 8.280 nan 0.000 0.671 1168 W N -0.046 121.244 121.300 -0.017 0.000 2.671 1168 W HA 0.393 5.053 4.660 0.000 0.000 0.360 1168 W C 0.389 176.810 176.519 -0.163 0.000 1.128 1168 W CA -0.401 56.879 57.345 -0.109 0.000 1.184 1168 W CB 1.034 30.423 29.460 -0.118 0.000 1.415 1168 W HN 0.551 nan 8.180 nan 0.000 0.604 1169 N N 1.236 119.937 118.700 0.002 0.000 2.646 1169 N HA 0.105 4.845 4.740 -0.000 0.000 0.296 1169 N C -1.931 173.455 175.510 -0.207 0.000 1.886 1169 N CA -0.138 52.845 53.050 -0.112 0.000 0.855 1169 N CB 0.469 38.933 38.487 -0.040 0.000 1.336 1169 N HN 0.248 nan 8.380 nan 0.000 0.496 1170 V N -0.433 119.229 119.914 -0.419 0.000 2.407 1170 V HA 0.802 4.922 4.120 -0.000 0.000 0.278 1170 V C -0.585 175.276 176.094 -0.388 0.000 1.037 1170 V CA -0.367 61.628 62.300 -0.508 0.000 0.900 1170 V CB 1.378 32.632 31.823 -0.949 0.000 0.983 1170 V HN -0.048 nan 8.190 nan 0.000 0.459 1171 V N 6.553 126.336 119.914 -0.219 0.000 2.925 1171 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 1171 V C -0.751 175.309 176.094 -0.057 0.000 1.104 1171 V CA -0.652 61.575 62.300 -0.122 0.000 0.954 1171 V CB 2.263 34.034 31.823 -0.087 0.000 1.022 1171 V HN 1.031 nan 8.190 nan 0.000 0.427 1172 L N 3.251 124.466 121.223 -0.015 0.000 2.313 1172 L HA 0.616 4.955 4.340 -0.000 0.000 0.268 1172 L C 0.537 177.424 176.870 0.030 0.000 1.010 1172 L CA -0.658 54.199 54.840 0.028 0.000 0.814 1172 L CB 1.780 43.877 42.059 0.063 0.000 1.304 1172 L HN 0.592 nan 8.230 nan 0.000 0.441 1173 D N -0.167 120.257 120.400 0.040 0.000 2.240 1173 D HA 0.062 4.702 4.640 -0.000 0.000 0.206 1173 D C 0.256 176.578 176.300 0.037 0.000 0.963 1173 D CA 1.110 55.129 54.000 0.032 0.000 0.863 1173 D CB 0.615 41.433 40.800 0.030 0.000 0.973 1173 D HN 0.252 nan 8.370 nan 0.000 0.501 1174 K N 0.190 120.619 120.400 0.049 0.000 2.378 1174 K HA 0.489 4.809 4.320 -0.000 0.000 0.244 1174 K C -2.654 173.988 176.600 0.069 0.000 1.039 1174 K CA -1.962 54.356 56.287 0.052 0.000 0.863 1174 K CB 1.088 33.618 32.500 0.049 0.000 1.326 1174 K HN -0.255 nan 8.250 nan 0.000 0.460 1175 P HA 0.279 nan 4.420 nan 0.000 0.276 1175 P C -0.528 176.837 177.300 0.110 0.000 1.243 1175 P CA 0.057 63.214 63.100 0.095 0.000 0.768 1175 P CB 0.822 32.572 31.700 0.082 0.000 0.856 1176 G N 1.841 110.730 108.800 0.147 0.000 2.490 1176 G HA2 0.540 4.500 3.960 -0.000 0.000 0.308 1176 G HA3 0.540 4.500 3.960 -0.000 0.000 0.308 1176 G C -1.893 173.132 174.900 0.209 0.000 1.286 1176 G CA -0.541 44.652 45.100 0.154 0.000 0.825 1176 G HN 0.446 nan 8.290 nan 0.000 0.479 1177 K N -0.825 119.685 120.400 0.184 0.000 2.502 1177 K HA 0.711 5.031 4.320 -0.000 0.000 0.257 1177 K C -1.074 175.600 176.600 0.124 0.000 0.938 1177 K CA -0.732 55.674 56.287 0.199 0.000 0.819 1177 K CB 2.593 35.172 32.500 0.132 0.000 1.333 1177 K HN 1.093 nan 8.250 nan 0.000 0.434 1178 V N -1.187 118.789 119.914 0.104 0.000 3.049 1178 V HA 0.715 4.835 4.120 -0.000 0.000 0.309 1178 V C -1.229 174.856 176.094 -0.015 0.000 1.148 1178 V CA -0.545 61.717 62.300 -0.063 0.000 0.990 1178 V CB 1.974 33.701 31.823 -0.160 0.000 1.039 1178 V HN 0.742 nan 8.190 nan 0.000 0.430 1179 T N 4.556 119.036 114.554 -0.122 0.000 2.949 1179 T HA 0.607 4.957 4.350 -0.000 0.000 0.300 1179 T C -0.478 174.156 174.700 -0.111 0.000 0.988 1179 T CA -0.067 61.980 62.100 -0.090 0.000 0.993 1179 T CB 0.973 69.788 68.868 -0.089 0.000 0.984 1179 T HN 0.702 nan 8.240 nan 0.000 0.442 1180 I N 3.636 124.169 120.570 -0.062 0.000 2.307 1180 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 1180 I C 0.324 176.488 176.117 0.078 0.000 1.054 1180 I CA -0.576 60.737 61.300 0.023 0.000 1.218 1180 I CB 0.578 38.600 38.000 0.037 0.000 1.398 1180 I HN 0.495 nan 8.210 nan 0.000 0.475 1181 T N 4.612 119.211 114.554 0.075 0.000 2.743 1181 T HA 0.361 4.710 4.350 -0.000 0.000 0.293 1181 T C 0.851 175.688 174.700 0.228 0.000 0.945 1181 T CA -0.566 61.523 62.100 -0.019 0.000 1.030 1181 T CB 1.432 70.278 68.868 -0.036 0.000 0.912 1181 T HN 0.717 nan 8.240 nan 0.000 0.483 1182 G N 1.794 110.690 108.800 0.160 0.000 2.583 1182 G HA2 0.478 4.438 3.960 -0.000 0.000 0.275 1182 G HA3 0.478 4.438 3.960 -0.000 0.000 0.275 1182 G C -0.421 174.541 174.900 0.103 0.000 1.342 1182 G CA -0.265 45.045 45.100 0.350 0.000 1.030 1182 G HN 0.695 nan 8.290 nan 0.000 0.520 1183 T N -1.069 113.517 114.554 0.054 0.000 3.041 1183 T HA 0.388 4.738 4.350 -0.000 0.000 0.321 1183 T C -0.089 174.696 174.700 0.142 0.000 1.184 1183 T CA -0.251 61.903 62.100 0.089 0.000 1.050 1183 T CB 1.439 70.406 68.868 0.165 0.000 1.159 1183 T HN 0.644 nan 8.240 nan 0.000 0.469 1184 S N 2.369 118.147 115.700 0.130 0.000 2.626 1184 S HA -0.036 4.434 4.470 -0.000 0.000 0.303 1184 S C 1.299 176.030 174.600 0.218 0.000 1.256 1184 S CA 0.052 58.341 58.200 0.148 0.000 1.069 1184 S CB 0.372 63.645 63.200 0.120 0.000 0.807 1184 S HN 0.565 nan 8.310 nan 0.000 0.500 1185 Q N 2.896 122.793 119.800 0.163 0.000 2.466 1185 Q HA 0.054 4.394 4.340 -0.000 0.000 0.210 1185 Q C 0.420 176.509 176.000 0.150 0.000 0.961 1185 Q CA 0.410 56.307 55.803 0.158 0.000 0.953 1185 Q CB -0.185 28.612 28.738 0.099 0.000 1.011 1185 Q HN 0.644 nan 8.270 nan 0.000 0.516 1186 N N -0.925 117.877 118.700 0.170 0.000 2.230 1186 N HA -0.021 4.719 4.740 -0.000 0.000 0.202 1186 N C -0.414 175.228 175.510 0.220 0.000 1.119 1186 N CA -0.045 53.093 53.050 0.147 0.000 0.851 1186 N CB 0.278 38.834 38.487 0.114 0.000 0.990 1186 N HN 0.194 nan 8.380 nan 0.000 0.497 1187 W N 2.894 124.234 121.300 0.066 0.000 2.308 1187 W HA 0.318 4.977 4.660 -0.000 0.000 0.311 1187 W C -0.665 175.901 176.519 0.078 0.000 1.088 1187 W CA -0.564 56.815 57.345 0.058 0.000 1.309 1187 W CB 0.448 29.940 29.460 0.053 0.000 1.229 1187 W HN -0.257 nan 8.180 nan 0.000 0.427 1188 T N 9.780 124.171 114.554 -0.273 0.000 2.781 1188 T HA 0.153 4.503 4.350 -0.000 0.000 0.305 1188 T C -1.447 172.800 174.700 -0.754 0.000 1.001 1188 T CA -1.126 60.732 62.100 -0.403 0.000 0.950 1188 T CB 1.396 70.174 68.868 -0.151 0.000 0.955 1188 T HN 0.308 nan 8.240 nan 0.000 0.471 1189 P HA -0.054 nan 4.420 nan 0.000 0.231 1189 P C 0.043 177.108 177.300 -0.391 0.000 1.158 1189 P CA 0.828 63.306 63.100 -1.037 0.000 0.763 1189 P CB 0.298 31.212 31.700 -1.310 0.000 0.805 1190 D N -0.584 119.648 120.400 -0.280 0.000 2.216 1190 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 1190 D C 2.152 178.404 176.300 -0.079 0.000 0.960 1190 D CA 0.618 54.537 54.000 -0.135 0.000 0.861 1190 D CB -0.391 40.348 40.800 -0.100 0.000 0.985 1190 D HN 0.148 nan 8.370 nan 0.000 0.493 1191 L N -0.174 120.999 121.223 -0.082 0.000 2.056 1191 L HA 0.122 4.462 4.340 -0.000 0.000 0.202 1191 L C 0.606 177.494 176.870 0.029 0.000 1.086 1191 L CA 0.878 55.705 54.840 -0.021 0.000 0.758 1191 L CB -0.158 41.892 42.059 -0.015 0.000 0.912 1191 L HN -0.022 nan 8.230 nan 0.000 0.446 1192 T N -0.361 114.242 114.554 0.081 0.000 2.900 1192 T HA 0.263 4.612 4.350 -0.000 0.000 0.295 1192 T C -0.413 174.481 174.700 0.324 0.000 1.044 1192 T CA -0.741 61.454 62.100 0.159 0.000 0.995 1192 T CB 1.682 70.630 68.868 0.135 0.000 1.072 1192 T HN 0.063 nan 8.240 nan 0.000 0.473 1193 N N 1.958 120.794 118.700 0.227 0.000 2.356 1193 N HA 0.013 4.753 4.740 -0.000 0.000 0.252 1193 N C 0.189 175.760 175.510 0.102 0.000 1.241 1193 N CA -0.085 53.086 53.050 0.202 0.000 0.861 1193 N CB 0.466 39.001 38.487 0.079 0.000 1.075 1193 N HN 0.455 nan 8.380 nan 0.000 0.461 1197 R N 0.015 120.465 120.500 -0.082 0.000 2.519 1197 R HA 0.369 4.709 4.340 -0.000 0.000 0.375 1197 R C 1.010 177.275 176.300 -0.058 0.000 0.926 1197 R CA -0.326 55.739 56.100 -0.058 0.000 1.166 1197 R CB -0.033 30.244 30.300 -0.039 0.000 1.626 1197 R HN 0.105 nan 8.270 nan 0.000 0.529 1198 Q N 1.042 120.784 119.800 -0.096 0.000 2.319 1198 Q HA 0.273 4.612 4.340 -0.000 0.000 0.202 1198 Q C -0.079 175.877 176.000 -0.072 0.000 0.896 1198 Q CA 0.055 55.808 55.803 -0.083 0.000 0.942 1198 Q CB 0.536 29.183 28.738 -0.151 0.000 1.083 1198 Q HN 0.315 nan 8.270 nan 0.000 0.510 1199 L N 1.520 122.691 121.223 -0.086 0.000 2.397 1199 L HA 0.212 4.552 4.340 -0.000 0.000 0.271 1199 L C 0.163 177.007 176.870 -0.045 0.000 1.148 1199 L CA -0.214 54.584 54.840 -0.070 0.000 0.825 1199 L CB 0.426 42.435 42.059 -0.084 0.000 1.117 1199 L HN 0.003 nan 8.230 nan 0.000 0.456 1200 L N 1.400 122.597 121.223 -0.044 0.000 2.431 1200 L HA 0.476 4.815 4.340 -0.000 0.000 0.260 1200 L C -0.383 176.421 176.870 -0.110 0.000 1.098 1200 L CA -0.520 54.296 54.840 -0.040 0.000 0.800 1200 L CB 0.992 43.073 42.059 0.037 0.000 1.210 1200 L HN 0.543 nan 8.230 nan 0.000 0.465 1201 D N 0.749 121.108 120.400 -0.068 0.000 2.757 1201 D HA 0.444 5.084 4.640 -0.000 0.000 0.249 1201 D C -2.351 173.930 176.300 -0.032 0.000 1.168 1201 D CA -1.004 52.950 54.000 -0.077 0.000 0.870 1201 D CB 2.498 43.273 40.800 -0.040 0.000 1.411 1201 D HN 0.306 nan 8.370 nan 0.000 0.525 1202 P HA 0.685 nan 4.420 nan 0.000 0.332 1202 P C -1.276 175.798 177.300 -0.377 0.000 1.298 1202 P CA -0.558 62.457 63.100 -0.141 0.000 0.755 1202 P CB 0.859 32.519 31.700 -0.067 0.000 1.465 1203 A N -1.041 121.574 122.820 -0.342 0.000 2.354 1203 A HA 0.688 5.008 4.320 -0.000 0.000 0.321 1203 A C -0.613 176.794 177.584 -0.295 0.000 1.125 1203 A CA -0.634 51.121 52.037 -0.471 0.000 0.799 1203 A CB 1.024 19.852 19.000 -0.287 0.000 1.293 1203 A HN 0.563 nan 8.150 nan 0.000 0.452 1204 A N 1.552 124.212 122.820 -0.266 0.000 2.260 1204 A HA 0.623 4.943 4.320 -0.000 0.000 0.312 1204 A C -0.441 176.821 177.584 -0.537 0.000 1.321 1204 A CA -0.235 51.545 52.037 -0.429 0.000 0.928 1204 A CB -0.388 18.216 19.000 -0.660 0.000 1.158 1204 A HN 0.653 nan 8.150 nan 0.000 0.542 1205 I N 3.134 123.418 120.570 -0.478 0.000 2.312 1205 I HA 0.377 4.546 4.170 -0.000 0.000 0.290 1205 I C -0.992 174.990 176.117 -0.224 0.000 1.008 1205 I CA -0.099 61.078 61.300 -0.205 0.000 1.226 1205 I CB 0.769 38.773 38.000 0.007 0.000 1.371 1205 I HN 0.529 nan 8.210 nan 0.000 0.468 1206 F N 5.315 125.343 119.950 0.130 0.000 2.522 1206 F HA 0.659 5.185 4.527 -0.001 0.000 0.324 1206 F C -0.262 175.691 175.800 0.255 0.000 1.077 1206 F CA -0.624 57.422 58.000 0.077 0.000 0.944 1206 F CB 1.590 40.511 39.000 -0.132 0.000 1.175 1206 F HN 0.498 nan 8.300 nan 0.000 0.468 1207 W N 1.253 122.691 121.300 0.231 0.000 3.025 1207 W HA 0.775 5.435 4.660 -0.000 0.000 0.343 1207 W C -2.072 174.525 176.519 0.130 0.000 1.246 1207 W CA -1.363 56.062 57.345 0.133 0.000 1.178 1207 W CB 1.337 30.841 29.460 0.073 0.000 1.463 1207 W HN 0.580 nan 8.180 nan 0.000 0.578 1208 R N 2.345 123.011 120.500 0.276 0.000 2.574 1208 R HA 0.453 4.793 4.340 -0.000 0.000 0.288 1208 R C -0.946 175.486 176.300 0.220 0.000 1.004 1208 R CA -0.753 55.441 56.100 0.156 0.000 0.895 1208 R CB 1.835 32.195 30.300 0.099 0.000 1.191 1208 R HN 0.687 nan 8.270 nan 0.000 0.444 1209 K N 1.470 121.986 120.400 0.192 0.000 2.095 1209 K HA 0.094 4.414 4.320 -0.000 0.000 0.252 1209 K C 0.005 176.665 176.600 0.099 0.000 0.977 1209 K CA -0.588 55.797 56.287 0.163 0.000 0.900 1209 K CB 1.369 33.972 32.500 0.171 0.000 1.060 1209 K HN 0.528 nan 8.250 nan 0.000 0.449 1210 E N 2.357 122.605 120.200 0.080 0.000 3.079 1210 E HA -0.132 4.218 4.350 -0.000 0.000 0.267 1210 E C -0.725 175.902 176.600 0.045 0.000 1.509 1210 E CA 0.448 56.882 56.400 0.057 0.000 1.630 1210 E CB -0.023 29.706 29.700 0.048 0.000 1.373 1210 E HN 0.455 nan 8.360 nan 0.000 0.439 1211 D N -0.983 119.444 120.400 0.045 0.000 2.829 1211 D HA -0.027 4.613 4.640 -0.000 0.000 0.250 1211 D C 1.152 177.469 176.300 0.029 0.000 1.304 1211 D CA 0.513 54.533 54.000 0.035 0.000 1.197 1211 D CB -0.158 40.663 40.800 0.035 0.000 1.501 1211 D HN 0.271 nan 8.370 nan 0.000 0.424 1212 S N 0.401 116.120 115.700 0.031 0.000 3.574 1212 S HA 0.321 4.791 4.470 -0.000 0.000 0.212 1212 S C 0.012 174.627 174.600 0.024 0.000 1.056 1212 S CA -0.015 58.199 58.200 0.024 0.000 1.501 1212 S CB 0.584 63.798 63.200 0.022 0.000 0.931 1212 S HN -0.038 nan 8.310 nan 0.000 0.630 1213 D N -0.031 120.381 120.400 0.020 0.000 2.480 1213 D HA 0.482 5.122 4.640 -0.000 0.000 0.276 1213 D C 0.358 176.667 176.300 0.014 0.000 1.294 1213 D CA 0.118 54.128 54.000 0.017 0.000 0.829 1213 D CB 0.487 41.294 40.800 0.011 0.000 1.242 1213 D HN 0.650 nan 8.370 nan 0.000 0.513 1217 W N 0.808 121.480 121.300 -1.047 0.000 2.826 1217 W HA 0.433 5.093 4.660 -0.000 0.000 0.410 1217 W C -1.025 175.289 176.519 -0.342 0.000 1.128 1217 W CA -0.822 55.995 57.345 -0.880 0.000 1.176 1217 W CB 0.080 29.107 29.460 -0.722 0.000 1.475 1217 W HN 0.271 nan 8.180 nan 0.000 0.588 1218 N N 0.746 119.457 118.700 0.019 0.000 3.245 1218 N HA 0.070 4.810 4.740 -0.000 0.000 0.296 1218 N C 0.226 175.711 175.510 -0.042 0.000 1.254 1218 N CA 0.143 53.202 53.050 0.017 0.000 1.190 1218 N CB 0.411 38.941 38.487 0.070 0.000 1.460 1218 N HN 0.705 nan 8.380 nan 0.000 0.538 1219 E N 1.565 121.571 120.200 -0.324 0.000 2.160 1219 E HA -0.349 4.001 4.350 -0.000 0.000 0.237 1219 E C 1.856 178.527 176.600 0.118 0.000 1.069 1219 E CA 3.223 59.544 56.400 -0.133 0.000 0.950 1219 E CB -0.672 28.855 29.700 -0.288 0.000 0.832 1219 E HN 0.672 nan 8.360 nan 0.000 0.496 1220 A N 0.881 123.728 122.820 0.044 0.000 1.915 1220 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 1220 A C 1.924 179.572 177.584 0.107 0.000 1.198 1220 A CA 2.378 54.459 52.037 0.074 0.000 0.647 1220 A CB -0.764 18.256 19.000 0.034 0.000 0.825 1220 A HN 0.252 nan 8.150 nan 0.000 0.456 1221 D N -0.638 119.816 120.400 0.089 0.000 2.137 1221 D HA 0.070 4.709 4.640 -0.000 0.000 0.202 1221 D C 2.241 178.644 176.300 0.171 0.000 0.970 1221 D CA 1.316 55.374 54.000 0.097 0.000 0.837 1221 D CB -0.407 40.414 40.800 0.034 0.000 0.981 1221 D HN 0.428 nan 8.370 nan 0.000 0.475 1222 A N 0.704 123.635 122.820 0.186 0.000 2.070 1222 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 1222 A C 2.082 179.956 177.584 0.484 0.000 1.159 1222 A CA 0.828 53.001 52.037 0.226 0.000 0.656 1222 A CB -0.344 18.732 19.000 0.126 0.000 0.800 1222 A HN 0.222 nan 8.150 nan 0.000 0.453 1223 L N -1.017 120.445 121.223 0.398 0.000 2.202 1223 L HA 0.107 4.447 4.340 -0.000 0.000 0.205 1223 L C 2.044 179.010 176.870 0.159 0.000 1.083 1223 L CA 2.057 57.113 54.840 0.361 0.000 0.790 1223 L CB -0.485 41.774 42.059 0.333 0.000 0.942 1223 L HN 0.276 nan 8.230 nan 0.000 0.452 1224 E N -0.446 119.853 120.200 0.164 0.000 2.017 1224 E HA -0.265 4.084 4.350 -0.000 0.000 0.193 1224 E C 2.019 178.697 176.600 0.129 0.000 0.997 1224 E CA 1.700 58.171 56.400 0.119 0.000 0.804 1224 E CB -0.636 29.137 29.700 0.122 0.000 0.757 1224 E HN 0.458 nan 8.360 nan 0.000 0.448 1225 F N 0.596 120.571 119.950 0.042 0.000 2.161 1225 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 1225 F C 1.920 177.698 175.800 -0.036 0.000 1.089 1225 F CA 1.885 59.929 58.000 0.074 0.000 1.282 1225 F CB -0.860 38.243 39.000 0.171 0.000 1.010 1225 F HN 0.066 nan 8.300 nan 0.000 0.485 1226 G N -0.014 108.575 108.800 -0.353 0.000 2.453 1226 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.215 1226 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.215 1226 G C 1.484 175.459 174.900 -1.543 0.000 1.201 1226 G CA 0.734 44.877 45.100 -1.595 0.000 0.784 1226 G HN 0.473 nan 8.290 nan 0.000 0.545 1227 E N -0.153 119.567 120.200 -0.799 0.000 2.333 1227 E HA -0.164 4.186 4.350 -0.000 0.000 0.200 1227 E C 2.405 178.911 176.600 -0.156 0.000 1.010 1227 E CA 0.475 56.721 56.400 -0.257 0.000 0.841 1227 E CB -0.046 29.625 29.700 -0.049 0.000 0.757 1227 E HN 0.390 nan 8.360 nan 0.000 0.508 1228 R N 0.449 120.825 120.500 -0.206 0.000 2.127 1228 R HA 0.004 4.344 4.340 -0.000 0.000 0.217 1228 R C 2.145 178.395 176.300 -0.083 0.000 1.074 1228 R CA 0.351 56.398 56.100 -0.089 0.000 0.991 1228 R CB 0.092 30.382 30.300 -0.016 0.000 0.895 1228 R HN 0.149 nan 8.270 nan 0.000 0.450 1229 L N 0.212 121.350 121.223 -0.142 0.000 2.187 1229 L HA -0.137 4.203 4.340 -0.000 0.000 0.213 1229 L C 2.010 178.925 176.870 0.075 0.000 1.100 1229 L CA 1.077 55.936 54.840 0.033 0.000 0.765 1229 L CB -0.386 41.777 42.059 0.173 0.000 0.904 1229 L HN 0.174 nan 8.230 nan 0.000 0.437 1230 S N -0.451 115.328 115.700 0.132 0.000 2.442 1230 S HA -0.143 4.327 4.470 -0.000 0.000 0.236 1230 S C 1.319 175.873 174.600 -0.077 0.000 1.007 1230 S CA 1.161 59.412 58.200 0.085 0.000 0.965 1230 S CB -0.138 63.141 63.200 0.133 0.000 0.773 1230 S HN 0.513 nan 8.310 nan 0.000 0.504 1231 D N 0.937 121.288 120.400 -0.083 0.000 2.431 1231 D HA 0.178 4.818 4.640 -0.000 0.000 0.235 1231 D C 1.720 177.927 176.300 -0.155 0.000 0.980 1231 D CA 0.307 54.246 54.000 -0.100 0.000 0.912 1231 D CB -0.215 40.556 40.800 -0.048 0.000 1.056 1231 D HN 0.278 nan 8.370 nan 0.000 0.494 1232 L N 1.404 122.540 121.223 -0.146 0.000 2.551 1232 L HA -0.099 4.241 4.340 -0.000 0.000 0.230 1232 L C 2.356 178.998 176.870 -0.380 0.000 1.163 1232 L CA 0.349 55.098 54.840 -0.152 0.000 0.826 1232 L CB -0.277 41.758 42.059 -0.041 0.000 0.943 1232 L HN -0.023 nan 8.230 nan 0.000 0.452 1233 A N 0.433 122.855 122.820 -0.664 0.000 1.898 1233 A HA -0.140 4.179 4.320 -0.000 0.000 0.214 1233 A C 2.222 179.481 177.584 -0.541 0.000 1.183 1233 A CA 1.022 52.347 52.037 -1.186 0.000 0.622 1233 A CB -0.151 18.154 19.000 -1.158 0.000 0.824 1233 A HN 0.326 nan 8.150 nan 0.000 0.444 1234 K N -0.145 120.059 120.400 -0.326 0.000 2.442 1234 K HA 0.097 4.417 4.320 -0.000 0.000 0.198 1234 K C 1.394 177.921 176.600 -0.122 0.000 1.042 1234 K CA 0.805 56.982 56.287 -0.183 0.000 0.958 1234 K CB -0.213 32.207 32.500 -0.132 0.000 0.766 1234 K HN 0.545 nan 8.250 nan 0.000 0.474 1235 I N 0.976 121.472 120.570 -0.124 0.000 2.206 1235 I HA -0.143 4.026 4.170 -0.000 0.000 0.239 1235 I C 1.059 177.158 176.117 -0.029 0.000 1.078 1235 I CA 0.703 61.970 61.300 -0.056 0.000 1.367 1235 I CB 0.092 38.073 38.000 -0.031 0.000 1.078 1235 I HN 0.152 nan 8.210 nan 0.000 0.413 1236 R N 0.145 120.635 120.500 -0.015 0.000 2.663 1236 R HA 0.308 4.648 4.340 -0.000 0.000 0.267 1236 R C -0.622 175.762 176.300 0.139 0.000 1.038 1236 R CA -0.784 55.339 56.100 0.038 0.000 0.886 1236 R CB 1.139 31.467 30.300 0.046 0.000 1.249 1236 R HN -0.214 nan 8.270 nan 0.000 0.463 1237 K N 0.766 121.244 120.400 0.129 0.000 2.632 1237 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 1237 K C -0.318 176.356 176.600 0.123 0.000 1.023 1237 K CA 0.275 56.685 56.287 0.205 0.000 1.098 1237 K CB 0.071 32.613 32.500 0.070 0.000 0.862 1237 K HN 0.335 nan 8.250 nan 0.000 0.504 1241 F N 2.528 122.774 119.950 0.493 0.000 2.620 1241 F HA 0.753 5.279 4.527 -0.000 0.000 0.320 1241 F C -0.900 175.087 175.800 0.311 0.000 1.069 1241 F CA -1.030 57.193 58.000 0.372 0.000 0.953 1241 F CB 1.808 41.020 39.000 0.353 0.000 1.322 1241 F HN 0.147 nan 8.300 nan 0.000 0.479 1242 L N 3.235 124.700 121.223 0.404 0.000 2.377 1242 L HA 0.493 4.833 4.340 -0.000 0.000 0.270 1242 L C -0.967 175.973 176.870 0.116 0.000 0.991 1242 L CA -0.276 54.705 54.840 0.236 0.000 0.851 1242 L CB 1.250 43.383 42.059 0.124 0.000 1.218 1242 L HN 0.481 nan 8.230 nan 0.000 0.420 1243 I N 2.596 123.184 120.570 0.030 0.000 2.342 1243 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 1243 I C 0.097 176.052 176.117 -0.270 0.000 1.010 1243 I CA -0.140 61.001 61.300 -0.265 0.000 1.308 1243 I CB 1.600 39.198 38.000 -0.671 0.000 1.400 1243 I HN 0.500 nan 8.210 nan 0.000 0.488 1244 T N 6.417 120.809 114.554 -0.269 0.000 2.743 1244 T HA 0.436 4.786 4.350 -0.000 0.000 0.292 1244 T C -0.357 174.210 174.700 -0.222 0.000 0.972 1244 T CA -0.344 61.676 62.100 -0.133 0.000 0.967 1244 T CB 0.250 69.080 68.868 -0.063 0.000 0.926 1244 T HN 0.109 nan 8.240 nan 0.000 0.459 1245 F N 2.008 121.972 119.950 0.023 0.000 2.404 1245 F HA 0.530 5.056 4.527 -0.001 0.000 0.345 1245 F C 1.435 177.251 175.800 0.027 0.000 1.110 1245 F CA -0.424 57.591 58.000 0.026 0.000 1.130 1245 F CB 0.842 39.862 39.000 0.033 0.000 1.129 1245 F HN 0.728 nan 8.300 nan 0.000 0.500 1246 G N 2.267 111.186 108.800 0.197 0.000 2.479 1246 G HA2 0.257 4.217 3.960 -0.000 0.000 0.275 1246 G HA3 0.257 4.217 3.960 -0.000 0.000 0.275 1246 G C -0.765 174.209 174.900 0.123 0.000 1.421 1246 G CA -0.555 44.619 45.100 0.123 0.000 1.059 1246 G HN 0.554 nan 8.290 nan 0.000 0.535 1247 E N -1.052 119.196 120.200 0.080 0.000 2.249 1247 E HA 0.478 4.827 4.350 -0.000 0.000 0.280 1247 E C 0.787 177.426 176.600 0.066 0.000 1.016 1247 E CA 0.485 56.923 56.400 0.063 0.000 0.830 1247 E CB 1.229 30.953 29.700 0.040 0.000 1.081 1247 E HN 1.001 nan 8.360 nan 0.000 0.395 1248 G N 1.044 109.876 108.800 0.053 0.000 2.195 1248 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 1248 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 1248 G C 0.069 175.003 174.900 0.057 0.000 0.984 1248 G CA 0.182 45.310 45.100 0.048 0.000 0.633 1248 G HN 0.742 nan 8.290 nan 0.000 0.525 1249 V N -2.551 117.414 119.914 0.085 0.000 2.680 1249 V HA 0.952 5.071 4.120 -0.000 0.000 0.309 1249 V C -0.344 175.730 176.094 -0.034 0.000 1.052 1249 V CA -1.149 61.215 62.300 0.105 0.000 0.908 1249 V CB 1.911 33.890 31.823 0.261 0.000 1.001 1249 V HN 0.330 nan 8.190 nan 0.000 0.431 1250 E N 2.807 122.874 120.200 -0.222 0.000 2.429 1250 E HA 0.400 4.750 4.350 -0.000 0.000 0.276 1250 E C -2.431 173.771 176.600 -0.663 0.000 0.953 1250 E CA -1.863 54.179 56.400 -0.598 0.000 0.787 1250 E CB 2.679 32.209 29.700 -0.284 0.000 1.307 1250 E HN 0.364 nan 8.360 nan 0.000 0.458 1251 P HA -0.289 nan 4.420 nan 0.000 0.219 1251 P C 0.878 178.188 177.300 0.016 0.000 1.153 1251 P CA 1.962 64.950 63.100 -0.188 0.000 0.865 1251 P CB 0.058 31.749 31.700 -0.016 0.000 0.788 1252 A N -1.325 121.467 122.820 -0.047 0.000 2.259 1252 A HA -0.140 4.180 4.320 -0.000 0.000 0.212 1252 A C 1.705 179.303 177.584 0.024 0.000 1.178 1252 A CA 1.227 53.264 52.037 0.000 0.000 0.734 1252 A CB -0.958 18.030 19.000 -0.020 0.000 0.774 1252 A HN 0.261 nan 8.150 nan 0.000 0.481 1253 N N -1.274 117.452 118.700 0.043 0.000 2.184 1253 N HA 0.171 4.910 4.740 -0.000 0.000 0.206 1253 N C -0.665 174.896 175.510 0.084 0.000 1.151 1253 N CA -0.021 53.065 53.050 0.060 0.000 0.878 1253 N CB 0.711 39.239 38.487 0.067 0.000 1.014 1253 N HN 0.370 nan 8.380 nan 0.000 0.512 1254 L N 1.339 122.635 121.223 0.122 0.000 2.334 1254 L HA 0.378 4.717 4.340 -0.000 0.000 0.276 1254 L C -0.318 176.602 176.870 0.084 0.000 1.014 1254 L CA -0.499 54.407 54.840 0.109 0.000 0.815 1254 L CB 1.646 43.812 42.059 0.179 0.000 1.268 1254 L HN -0.159 nan 8.230 nan 0.000 0.428 1255 K N 3.831 124.243 120.400 0.020 0.000 2.270 1255 K HA 0.857 5.177 4.320 -0.000 0.000 0.255 1255 K C -1.168 175.406 176.600 -0.044 0.000 0.936 1255 K CA -0.352 55.939 56.287 0.006 0.000 0.809 1255 K CB 1.735 34.223 32.500 -0.021 0.000 1.131 1255 K HN 0.673 nan 8.250 nan 0.000 0.427 1256 A N 2.793 125.600 122.820 -0.022 0.000 3.339 1256 A HA 0.231 4.550 4.320 -0.000 0.000 0.219 1256 A C -0.752 176.815 177.584 -0.028 0.000 0.974 1256 A CA -0.648 51.344 52.037 -0.074 0.000 1.050 1256 A CB -0.125 18.808 19.000 -0.113 0.000 1.271 1256 A HN 0.694 nan 8.150 nan 0.000 0.565 1257 S N -0.447 115.234 115.700 -0.032 0.000 2.632 1257 S HA 0.714 5.184 4.470 -0.000 0.000 0.267 1257 S C 0.008 174.560 174.600 -0.080 0.000 1.276 1257 S CA -0.551 57.629 58.200 -0.033 0.000 0.998 1257 S CB 1.711 64.894 63.200 -0.027 0.000 0.953 1257 S HN 0.600 nan 8.310 nan 0.000 0.547 1258 V N 1.620 121.451 119.914 -0.139 0.000 2.448 1258 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 1258 V C -0.405 175.447 176.094 -0.403 0.000 1.025 1258 V CA -0.857 61.205 62.300 -0.396 0.000 0.859 1258 V CB 1.459 32.949 31.823 -0.556 0.000 0.988 1258 V HN 0.792 nan 8.190 nan 0.000 0.431 1259 V N 5.634 125.181 119.914 -0.611 0.000 2.406 1259 V HA 0.467 4.587 4.120 -0.000 0.000 0.272 1259 V C -0.315 175.310 176.094 -0.783 0.000 1.043 1259 V CA -0.147 61.812 62.300 -0.569 0.000 0.915 1259 V CB 0.559 31.964 31.823 -0.696 0.000 0.988 1259 V HN 0.624 nan 8.190 nan 0.000 0.466 1260 F N 2.573 122.320 119.950 -0.338 0.000 2.497 1260 F HA 0.539 5.066 4.527 -0.000 0.000 0.331 1260 F C 0.676 176.346 175.800 -0.217 0.000 1.060 1260 F CA -0.799 57.045 58.000 -0.259 0.000 0.989 1260 F CB 1.299 40.233 39.000 -0.110 0.000 1.245 1260 F HN 0.352 nan 8.300 nan 0.000 0.486 1261 N N 0.941 119.667 118.700 0.043 0.000 2.405 1261 N HA 0.213 4.952 4.740 -0.000 0.000 0.299 1261 N C -1.204 174.323 175.510 0.028 0.000 1.075 1261 N CA -0.570 52.476 53.050 -0.006 0.000 0.884 1261 N CB 1.683 40.153 38.487 -0.029 0.000 1.194 1261 N HN 0.585 nan 8.380 nan 0.000 0.491 1262 Q N 1.883 121.685 119.800 0.004 0.000 2.314 1262 Q HA 0.351 4.691 4.340 -0.000 0.000 0.257 1262 Q C 0.035 176.031 176.000 -0.005 0.000 0.975 1262 Q CA -0.222 55.579 55.803 -0.004 0.000 0.933 1262 Q CB 1.121 29.852 28.738 -0.012 0.000 1.195 1262 Q HN 0.375 nan 8.270 nan 0.000 0.426 1263 L N 0.000 121.220 121.223 -0.006 0.000 2.949 1263 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1263 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 1263 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 1263 L HN 0.000 nan 8.230 nan 0.000 0.502