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 3pfs_1_A DATA FIRST_RESID 1061 DATA SEQUENCE GRSLLLPFED RGDLEPLELV WAKCRGYPSY PALIIDPKMP REGLLHNGVP DATA SEQUENCE IPVPPLDVLK LGEQKQAEAG EKLFLVLFFD NKRTWQWLPR DKVLPLGVED DATA SEQUENCE TVDKLKMLEG RKTSIRKSVQ VAYDRAMIHL SRVR 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 1061 G HA2 0.000 nan 3.960 nan 0.000 0.244 1061 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1061 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1061 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 1062 R N -0.216 120.281 120.500 -0.004 0.000 2.439 1062 R HA 0.653 4.989 4.340 -0.006 0.000 0.310 1062 R C -1.157 175.144 176.300 0.001 0.000 0.955 1062 R CA -0.342 55.757 56.100 -0.002 0.000 0.853 1062 R CB 1.684 31.983 30.300 -0.002 0.000 1.171 1062 R HN 0.633 nan 8.270 nan 0.000 0.449 1063 S N 5.644 121.345 115.700 0.002 0.000 2.659 1063 S HA 0.505 4.971 4.470 -0.006 0.000 0.312 1063 S C -1.086 173.515 174.600 0.001 0.000 1.114 1063 S CA -0.684 57.517 58.200 0.001 0.000 1.063 1063 S CB 0.575 63.774 63.200 -0.001 0.000 0.996 1063 S HN 0.529 nan 8.310 nan 0.000 0.478 1064 L N 4.569 125.791 121.223 -0.001 0.000 2.334 1064 L HA 0.563 4.899 4.340 -0.006 0.000 0.276 1064 L C -0.412 176.449 176.870 -0.015 0.000 1.014 1064 L CA -0.896 53.942 54.840 -0.003 0.000 0.815 1064 L CB 1.594 43.653 42.059 0.001 0.000 1.268 1064 L HN 0.520 nan 8.230 nan 0.000 0.428 1065 L N 4.577 125.788 121.223 -0.019 0.000 2.454 1065 L HA 0.270 4.606 4.340 -0.006 0.000 0.284 1065 L C -0.491 176.351 176.870 -0.047 0.000 1.139 1065 L CA 0.094 54.911 54.840 -0.037 0.000 0.911 1065 L CB -0.092 41.947 42.059 -0.033 0.000 1.262 1065 L HN 0.405 nan 8.230 nan 0.000 0.453 1066 L N 5.660 126.845 121.223 -0.063 0.000 2.295 1066 L HA 0.534 4.870 4.340 -0.006 0.000 0.285 1066 L C -1.613 175.177 176.870 -0.134 0.000 1.035 1066 L CA -1.618 53.183 54.840 -0.065 0.000 0.806 1066 L CB 1.330 43.367 42.059 -0.037 0.000 1.214 1066 L HN 0.439 nan 8.230 nan 0.000 0.426 1067 P HA 0.338 nan 4.420 nan 0.000 0.280 1067 P C 0.299 177.520 177.300 -0.132 0.000 1.272 1067 P CA -0.581 62.410 63.100 -0.182 0.000 0.819 1067 P CB 0.775 32.434 31.700 -0.069 0.000 1.122 1068 F N -0.674 119.288 119.950 0.019 0.000 2.186 1068 F HA 0.029 4.553 4.527 -0.005 0.000 0.299 1068 F C 1.448 177.259 175.800 0.018 0.000 1.090 1068 F CA 1.030 59.041 58.000 0.017 0.000 1.307 1068 F CB -0.244 38.765 39.000 0.015 0.000 1.019 1068 F HN 0.373 nan 8.300 nan 0.000 0.489 1069 E N 0.361 120.675 120.200 0.191 0.000 2.222 1069 E HA 0.146 4.492 4.350 -0.006 0.000 0.267 1069 E C -1.319 175.328 176.600 0.078 0.000 0.884 1069 E CA -0.773 55.699 56.400 0.120 0.000 0.764 1069 E CB 1.128 30.895 29.700 0.111 0.000 1.169 1069 E HN -0.088 nan 8.360 nan 0.000 0.413 1070 D N 4.248 124.687 120.400 0.065 0.000 2.336 1070 D HA 0.140 4.776 4.640 -0.006 0.000 0.249 1070 D C 0.327 176.661 176.300 0.058 0.000 1.213 1070 D CA 0.074 54.105 54.000 0.052 0.000 0.870 1070 D CB 0.954 41.782 40.800 0.048 0.000 1.076 1070 D HN 0.391 nan 8.370 nan 0.000 0.483 1071 R N 0.766 121.303 120.500 0.061 0.000 2.437 1071 R HA 0.206 4.542 4.340 -0.006 0.000 0.257 1071 R C 1.044 177.405 176.300 0.102 0.000 0.927 1071 R CA -0.110 56.035 56.100 0.076 0.000 1.078 1071 R CB 0.947 31.291 30.300 0.073 0.000 1.161 1071 R HN 0.598 nan 8.270 nan 0.000 0.529 1072 G N 1.728 110.581 108.800 0.088 0.000 2.132 1072 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.234 1072 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.234 1072 G C -0.411 174.613 174.900 0.208 0.000 0.989 1072 G CA -0.103 45.072 45.100 0.125 0.000 0.676 1072 G HN 0.275 nan 8.290 nan 0.000 0.522 1073 D N 1.133 121.611 120.400 0.129 0.000 2.608 1073 D HA 0.346 4.982 4.640 -0.006 0.000 0.224 1073 D C 1.009 177.366 176.300 0.096 0.000 1.123 1073 D CA 0.512 54.595 54.000 0.138 0.000 1.030 1073 D CB 0.202 41.051 40.800 0.082 0.000 1.093 1073 D HN 0.432 nan 8.370 nan 0.000 0.497 1074 L N 0.461 121.754 121.223 0.118 0.000 2.319 1074 L HA 0.416 4.752 4.340 -0.006 0.000 0.267 1074 L C 0.618 177.550 176.870 0.103 0.000 1.011 1074 L CA -1.024 53.808 54.840 -0.013 0.000 0.818 1074 L CB 1.975 43.868 42.059 -0.277 0.000 1.316 1074 L HN -0.131 nan 8.230 nan 0.000 0.432 1075 E N 0.983 121.204 120.200 0.035 0.000 2.212 1075 E HA 0.417 4.763 4.350 -0.006 0.000 0.270 1075 E C -2.438 174.176 176.600 0.023 0.000 0.956 1075 E CA -2.104 54.331 56.400 0.058 0.000 0.825 1075 E CB 1.391 31.102 29.700 0.018 0.000 1.167 1075 E HN 0.210 nan 8.360 nan 0.000 0.400 1076 P HA -0.030 nan 4.420 nan 0.000 0.266 1076 P C 0.356 177.606 177.300 -0.084 0.000 1.186 1076 P CA 0.664 63.757 63.100 -0.013 0.000 0.767 1076 P CB 0.331 32.025 31.700 -0.009 0.000 0.820 1077 L N -1.488 119.674 121.223 -0.101 0.000 5.044 1077 L HA -0.226 4.111 4.340 -0.006 0.000 0.412 1077 L C 0.349 177.191 176.870 -0.047 0.000 0.971 1077 L CA 0.645 55.416 54.840 -0.115 0.000 1.411 1077 L CB -1.676 40.187 42.059 -0.326 0.000 1.884 1077 L HN 0.488 nan 8.230 nan 0.000 0.631 1078 E N 1.255 121.415 120.200 -0.066 0.000 2.354 1078 E HA 0.489 4.835 4.350 -0.006 0.000 0.269 1078 E C -0.019 176.523 176.600 -0.097 0.000 1.036 1078 E CA -0.591 55.777 56.400 -0.054 0.000 0.876 1078 E CB 1.167 30.823 29.700 -0.074 0.000 1.009 1078 E HN 0.170 nan 8.360 nan 0.000 0.416 1079 L N 2.909 124.083 121.223 -0.081 0.000 2.349 1079 L HA 0.293 4.629 4.340 -0.006 0.000 0.275 1079 L C 0.006 176.782 176.870 -0.157 0.000 1.115 1079 L CA -0.495 54.267 54.840 -0.130 0.000 0.820 1079 L CB 0.639 42.611 42.059 -0.145 0.000 1.135 1079 L HN 0.335 nan 8.230 nan 0.000 0.445 1080 V N -1.165 118.631 119.914 -0.196 0.000 3.078 1080 V HA 0.513 4.629 4.120 -0.006 0.000 0.311 1080 V C -1.365 174.613 176.094 -0.194 0.000 1.138 1080 V CA -1.103 61.101 62.300 -0.159 0.000 1.007 1080 V CB 1.718 33.449 31.823 -0.154 0.000 1.045 1080 V HN 0.668 nan 8.190 nan 0.000 0.432 1081 W N 1.680 122.993 121.300 0.020 0.000 2.358 1081 W HA 0.740 5.396 4.660 -0.005 0.000 0.307 1081 W C 0.404 176.955 176.519 0.054 0.000 1.203 1081 W CA 0.160 57.547 57.345 0.071 0.000 1.279 1081 W CB 1.280 30.778 29.460 0.063 0.000 1.264 1081 W HN 0.950 nan 8.180 nan 0.000 0.474 1082 A N 3.970 126.976 122.820 0.311 0.000 2.303 1082 A HA 0.638 4.954 4.320 -0.006 0.000 0.320 1082 A C -0.913 176.913 177.584 0.403 0.000 1.192 1082 A CA -0.944 51.228 52.037 0.226 0.000 0.821 1082 A CB 1.054 20.011 19.000 -0.072 0.000 1.188 1082 A HN 0.442 nan 8.150 nan 0.000 0.492 1083 K N 2.365 122.941 120.400 0.294 0.000 2.389 1083 K HA 0.506 4.823 4.320 -0.006 0.000 0.261 1083 K C -1.213 175.537 176.600 0.250 0.000 1.014 1083 K CA -0.109 56.342 56.287 0.272 0.000 0.920 1083 K CB 0.348 32.963 32.500 0.192 0.000 1.149 1083 K HN 0.641 nan 8.250 nan 0.000 0.444 1084 C N 3.536 122.992 119.300 0.260 0.000 2.405 1084 C HA 0.430 4.886 4.460 -0.006 0.000 0.365 1084 C C 0.285 175.436 174.990 0.269 0.000 1.233 1084 C CA -0.801 58.336 59.018 0.198 0.000 2.230 1084 C CB 0.368 28.090 27.740 -0.029 0.000 2.443 1084 C HN 0.880 nan 8.230 nan 0.000 0.556 1085 R N 1.332 121.971 120.500 0.231 0.000 2.484 1085 R HA 0.372 4.709 4.340 -0.006 0.000 0.293 1085 R C 1.188 177.663 176.300 0.292 0.000 1.023 1085 R CA 1.422 57.650 56.100 0.214 0.000 1.037 1085 R CB -0.239 30.154 30.300 0.156 0.000 0.951 1085 R HN 1.179 nan 8.270 nan 0.000 0.418 1086 G N 2.647 111.568 108.800 0.201 0.000 2.176 1086 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.232 1086 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.232 1086 G C -0.683 174.191 174.900 -0.043 0.000 0.986 1086 G CA 0.093 45.238 45.100 0.075 0.000 0.643 1086 G HN 0.603 nan 8.290 nan 0.000 0.522 1087 Y N 0.882 121.230 120.300 0.081 0.000 2.570 1087 Y HA 0.626 5.173 4.550 -0.004 0.000 0.345 1087 Y C -1.876 174.080 175.900 0.093 0.000 1.014 1087 Y CA -2.112 56.057 58.100 0.115 0.000 1.063 1087 Y CB 2.239 40.797 38.460 0.163 0.000 1.272 1087 Y HN -0.006 nan 8.280 nan 0.000 0.477 1088 P HA 0.132 nan 4.420 nan 0.000 0.275 1088 P C -0.800 176.535 177.300 0.059 0.000 1.266 1088 P CA -0.424 62.696 63.100 0.034 0.000 0.793 1088 P CB 0.809 32.433 31.700 -0.128 0.000 1.074 1089 S N -0.146 115.562 115.700 0.013 0.000 2.549 1089 S HA 0.294 4.760 4.470 -0.006 0.000 0.279 1089 S C -0.442 174.306 174.600 0.246 0.000 1.321 1089 S CA 0.214 58.543 58.200 0.215 0.000 1.054 1089 S CB -0.453 62.863 63.200 0.194 0.000 0.899 1089 S HN 0.279 nan 8.310 nan 0.000 0.497 1090 Y N 1.424 122.045 120.300 0.535 0.000 2.536 1090 Y HA 0.413 4.960 4.550 -0.006 0.000 0.347 1090 Y C -2.405 173.725 175.900 0.384 0.000 1.000 1090 Y CA -2.503 55.889 58.100 0.487 0.000 1.051 1090 Y CB 1.224 39.862 38.460 0.297 0.000 1.259 1090 Y HN 0.429 nan 8.280 nan 0.000 0.468 1091 P HA 0.306 nan 4.420 nan 0.000 0.268 1091 P C -1.098 176.328 177.300 0.210 0.000 1.204 1091 P CA 0.277 63.330 63.100 -0.079 0.000 0.768 1091 P CB 0.751 32.328 31.700 -0.206 0.000 0.842 1092 A N 2.805 125.614 122.820 -0.018 0.000 2.588 1092 A HA 0.734 5.050 4.320 -0.006 0.000 0.290 1092 A C -1.992 175.430 177.584 -0.270 0.000 1.136 1092 A CA -0.535 51.328 52.037 -0.289 0.000 0.681 1092 A CB 0.966 19.469 19.000 -0.828 0.000 1.282 1092 A HN 0.471 nan 8.150 nan 0.000 0.421 1093 L N 0.789 121.709 121.223 -0.504 0.000 2.362 1093 L HA 0.680 5.016 4.340 -0.006 0.000 0.275 1093 L C -0.868 175.778 176.870 -0.373 0.000 0.998 1093 L CA -0.395 54.203 54.840 -0.403 0.000 0.820 1093 L CB 1.195 42.927 42.059 -0.545 0.000 1.270 1093 L HN 0.596 nan 8.230 nan 0.000 0.415 1094 I N 5.732 126.147 120.570 -0.258 0.000 2.556 1094 I HA 0.198 4.364 4.170 -0.006 0.000 0.284 1094 I C -0.302 175.740 176.117 -0.125 0.000 1.114 1094 I CA 0.070 61.261 61.300 -0.183 0.000 1.418 1094 I CB 0.474 38.392 38.000 -0.136 0.000 1.394 1094 I HN 0.371 nan 8.210 nan 0.000 0.552 1095 I N 5.204 125.723 120.570 -0.084 0.000 2.433 1095 I HA 0.180 4.347 4.170 -0.006 0.000 0.292 1095 I C -0.096 176.019 176.117 -0.003 0.000 1.001 1095 I CA -0.553 60.737 61.300 -0.017 0.000 1.119 1095 I CB 1.610 39.680 38.000 0.116 0.000 1.289 1095 I HN 0.489 nan 8.210 nan 0.000 0.438 1096 D N 9.041 129.445 120.400 0.007 0.000 2.363 1096 D HA 0.112 4.749 4.640 -0.006 0.000 0.263 1096 D C -1.431 174.877 176.300 0.013 0.000 1.258 1096 D CA -1.638 52.372 54.000 0.016 0.000 0.907 1096 D CB 1.390 42.197 40.800 0.011 0.000 1.107 1096 D HN 0.241 nan 8.370 nan 0.000 0.495 1097 P HA -0.121 nan 4.420 nan 0.000 0.222 1097 P C 0.413 177.740 177.300 0.045 0.000 1.147 1097 P CA 0.950 64.085 63.100 0.058 0.000 0.790 1097 P CB 0.308 32.160 31.700 0.254 0.000 0.780 1098 K N -0.253 120.170 120.400 0.038 0.000 2.410 1098 K HA 0.166 4.482 4.320 -0.006 0.000 0.200 1098 K C 1.235 177.840 176.600 0.008 0.000 1.023 1098 K CA -0.257 56.042 56.287 0.021 0.000 1.149 1098 K CB -0.349 32.163 32.500 0.020 0.000 0.859 1098 K HN 0.305 nan 8.250 nan 0.000 0.514 1099 M N 0.606 120.210 119.600 0.006 0.000 2.250 1099 M HA 0.181 4.658 4.480 -0.006 0.000 0.325 1099 M C -2.306 173.994 176.300 -0.000 0.000 1.084 1099 M CA -1.362 53.940 55.300 0.004 0.000 1.161 1099 M CB -0.432 32.172 32.600 0.007 0.000 1.481 1099 M HN -0.283 nan 8.290 nan 0.000 0.449 1100 P HA 0.077 nan 4.420 nan 0.000 0.266 1100 P C -0.030 177.269 177.300 -0.002 0.000 1.195 1100 P CA -0.227 62.874 63.100 0.001 0.000 0.768 1100 P CB 0.432 32.135 31.700 0.005 0.000 0.838 1101 R N 2.115 122.611 120.500 -0.006 0.000 2.148 1101 R HA -0.076 4.260 4.340 -0.006 0.000 0.227 1101 R C 1.039 177.337 176.300 -0.004 0.000 1.103 1101 R CA 1.160 57.253 56.100 -0.011 0.000 0.983 1101 R CB -0.381 29.910 30.300 -0.015 0.000 0.874 1101 R HN 0.534 nan 8.270 nan 0.000 0.451 1102 E N 0.436 120.636 120.200 0.001 0.000 2.494 1102 E HA 0.135 4.482 4.350 -0.006 0.000 0.193 1102 E C 0.825 177.433 176.600 0.013 0.000 1.074 1102 E CA 0.456 56.860 56.400 0.006 0.000 0.867 1102 E CB -0.124 29.579 29.700 0.005 0.000 0.924 1102 E HN 0.380 nan 8.360 nan 0.000 0.502 1103 G N 1.185 109.994 108.800 0.015 0.000 2.828 1103 G HA2 -0.105 3.851 3.960 -0.006 0.000 0.463 1103 G HA3 -0.105 3.851 3.960 -0.006 0.000 0.463 1103 G C -0.649 174.267 174.900 0.025 0.000 1.394 1103 G CA -0.263 44.852 45.100 0.025 0.000 0.862 1103 G HN 0.234 nan 8.290 nan 0.000 0.540 1104 L N -3.144 118.100 121.223 0.034 0.000 2.600 1104 L HA 0.923 5.259 4.340 -0.006 0.000 0.257 1104 L C -0.439 176.461 176.870 0.051 0.000 1.048 1104 L CA -1.349 53.513 54.840 0.036 0.000 0.869 1104 L CB 1.482 43.559 42.059 0.031 0.000 1.482 1104 L HN 0.780 nan 8.230 nan 0.000 0.408 1105 L N 1.081 122.336 121.223 0.053 0.000 2.322 1105 L HA 0.570 4.907 4.340 -0.006 0.000 0.279 1105 L C -0.944 175.998 176.870 0.121 0.000 1.036 1105 L CA -0.661 54.219 54.840 0.067 0.000 0.807 1105 L CB 1.298 43.379 42.059 0.037 0.000 1.226 1105 L HN 0.717 nan 8.230 nan 0.000 0.433 1106 H N 4.070 123.140 119.070 -0.001 0.000 2.595 1106 H HA 0.270 4.823 4.556 -0.004 0.000 0.313 1106 H C -0.156 175.153 175.328 -0.033 0.000 1.023 1106 H CA -1.063 54.981 56.048 -0.006 0.000 1.218 1106 H CB 0.520 30.290 29.762 0.014 0.000 1.403 1106 H HN 0.505 nan 8.280 nan 0.000 0.477 1107 N N 4.194 122.826 118.700 -0.113 0.000 2.701 1107 N HA -0.228 4.509 4.740 -0.006 0.000 0.257 1107 N C 1.140 176.568 175.510 -0.137 0.000 0.969 1107 N CA 1.695 54.642 53.050 -0.172 0.000 0.786 1107 N CB -1.176 37.133 38.487 -0.296 0.000 0.917 1107 N HN 1.084 nan 8.380 nan 0.000 0.541 1108 G N -3.334 105.426 108.800 -0.067 0.000 2.241 1108 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.244 1108 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.244 1108 G C 0.002 174.874 174.900 -0.046 0.000 0.998 1108 G CA 0.160 45.229 45.100 -0.052 0.000 0.621 1108 G HN 0.453 nan 8.290 nan 0.000 0.519 1109 V N 2.623 122.501 119.914 -0.059 0.000 2.432 1109 V HA 0.482 4.598 4.120 -0.006 0.000 0.275 1109 V C -1.774 174.336 176.094 0.027 0.000 1.043 1109 V CA -1.594 60.680 62.300 -0.044 0.000 0.925 1109 V CB 1.514 33.256 31.823 -0.135 0.000 0.985 1109 V HN 0.106 nan 8.190 nan 0.000 0.466 1110 P HA 0.203 nan 4.420 nan 0.000 0.271 1110 P C -0.706 176.642 177.300 0.080 0.000 1.220 1110 P CA 0.008 63.139 63.100 0.052 0.000 0.768 1110 P CB 0.337 32.060 31.700 0.039 0.000 0.848 1111 I N 5.482 126.101 120.570 0.082 0.000 2.336 1111 I HA 0.298 4.465 4.170 -0.006 0.000 0.292 1111 I C -2.044 174.123 176.117 0.082 0.000 0.991 1111 I CA -3.078 58.276 61.300 0.089 0.000 1.227 1111 I CB 0.824 38.876 38.000 0.086 0.000 1.366 1111 I HN 0.136 nan 8.210 nan 0.000 0.466 1112 P HA 0.122 nan 4.420 nan 0.000 0.268 1112 P C -0.396 177.038 177.300 0.222 0.000 1.205 1112 P CA -0.182 63.007 63.100 0.149 0.000 0.771 1112 P CB 0.664 32.450 31.700 0.143 0.000 0.858 1113 V N 5.580 125.590 119.914 0.161 0.000 2.407 1113 V HA 0.248 4.364 4.120 -0.006 0.000 0.278 1113 V C -1.978 174.068 176.094 -0.080 0.000 1.037 1113 V CA -1.744 60.590 62.300 0.056 0.000 0.900 1113 V CB 0.859 32.687 31.823 0.009 0.000 0.983 1113 V HN 0.559 nan 8.190 nan 0.000 0.459 1114 P HA 0.201 nan 4.420 nan 0.000 0.264 1114 P C -2.573 174.383 177.300 -0.574 0.000 1.193 1114 P CA -0.909 61.602 63.100 -0.982 0.000 0.763 1114 P CB -0.165 31.088 31.700 -0.744 0.000 0.810 1115 P HA 0.076 nan 4.420 nan 0.000 0.270 1115 P C 0.991 178.152 177.300 -0.231 0.000 1.223 1115 P CA -0.016 62.897 63.100 -0.311 0.000 0.785 1115 P CB 0.469 32.008 31.700 -0.268 0.000 0.923 1116 L N 1.141 122.286 121.223 -0.130 0.000 2.093 1116 L HA -0.164 4.173 4.340 -0.006 0.000 0.208 1116 L C 1.962 178.793 176.870 -0.065 0.000 1.085 1116 L CA 1.621 56.409 54.840 -0.086 0.000 0.755 1116 L CB -0.848 41.176 42.059 -0.058 0.000 0.904 1116 L HN 0.480 nan 8.230 nan 0.000 0.435 1117 D N -0.115 120.249 120.400 -0.060 0.000 2.178 1117 D HA -0.143 4.493 4.640 -0.006 0.000 0.201 1117 D C 2.056 178.351 176.300 -0.009 0.000 0.980 1117 D CA 1.049 55.030 54.000 -0.031 0.000 0.842 1117 D CB -0.638 40.151 40.800 -0.018 0.000 0.948 1117 D HN 0.187 nan 8.370 nan 0.000 0.472 1118 V N 0.982 120.872 119.914 -0.040 0.000 2.307 1118 V HA -0.186 3.930 4.120 -0.006 0.000 0.245 1118 V C 2.834 179.061 176.094 0.222 0.000 1.045 1118 V CA 1.111 63.441 62.300 0.051 0.000 1.024 1118 V CB -0.525 31.162 31.823 -0.227 0.000 0.651 1118 V HN 0.205 nan 8.190 nan 0.000 0.449 1119 L N -0.139 121.137 121.223 0.088 0.000 2.083 1119 L HA -0.220 4.116 4.340 -0.006 0.000 0.209 1119 L C 2.565 179.438 176.870 0.006 0.000 1.083 1119 L CA 1.959 56.888 54.840 0.148 0.000 0.752 1119 L CB -0.631 41.452 42.059 0.040 0.000 0.899 1119 L HN 0.327 nan 8.230 nan 0.000 0.433 1120 K N 0.621 121.004 120.400 -0.029 0.000 2.063 1120 K HA -0.237 4.079 4.320 -0.006 0.000 0.208 1120 K C 2.083 178.606 176.600 -0.130 0.000 1.048 1120 K CA 1.396 57.639 56.287 -0.073 0.000 0.928 1120 K CB -0.184 32.286 32.500 -0.049 0.000 0.713 1120 K HN 0.082 nan 8.250 nan 0.000 0.442 1121 L N 0.394 121.553 121.223 -0.107 0.000 2.093 1121 L HA 0.051 4.387 4.340 -0.006 0.000 0.208 1121 L C 2.091 178.671 176.870 -0.484 0.000 1.085 1121 L CA 2.177 56.915 54.840 -0.170 0.000 0.755 1121 L CB -0.943 41.101 42.059 -0.025 0.000 0.904 1121 L HN 0.295 nan 8.230 nan 0.000 0.435 1122 G N -0.996 107.275 108.800 -0.882 0.000 2.446 1122 G HA2 -0.351 3.605 3.960 -0.006 0.000 0.217 1122 G HA3 -0.351 3.605 3.960 -0.006 0.000 0.217 1122 G C 1.452 175.739 174.900 -1.022 0.000 1.168 1122 G CA 1.381 45.282 45.100 -1.998 0.000 0.771 1122 G HN 0.531 nan 8.290 nan 0.000 0.551 1123 E N 0.669 120.529 120.200 -0.567 0.000 2.086 1123 E HA -0.308 4.038 4.350 -0.006 0.000 0.200 1123 E C 2.319 178.751 176.600 -0.280 0.000 1.012 1123 E CA 2.071 58.276 56.400 -0.326 0.000 0.812 1123 E CB -0.849 28.735 29.700 -0.194 0.000 0.743 1123 E HN 0.723 nan 8.360 nan 0.000 0.453 1124 Q N -0.409 119.232 119.800 -0.265 0.000 2.046 1124 Q HA -0.076 4.260 4.340 -0.006 0.000 0.200 1124 Q C 2.557 178.437 176.000 -0.200 0.000 0.975 1124 Q CA 1.618 57.307 55.803 -0.190 0.000 0.836 1124 Q CB -0.080 28.569 28.738 -0.149 0.000 0.896 1124 Q HN 0.479 nan 8.270 nan 0.000 0.428 1125 K N 0.628 120.859 120.400 -0.281 0.000 2.057 1125 K HA -0.186 4.131 4.320 -0.006 0.000 0.207 1125 K C 2.180 178.671 176.600 -0.182 0.000 1.049 1125 K CA 1.340 57.496 56.287 -0.219 0.000 0.931 1125 K CB -0.004 32.340 32.500 -0.259 0.000 0.714 1125 K HN 0.240 nan 8.250 nan 0.000 0.440 1126 Q N -0.300 119.349 119.800 -0.251 0.000 2.123 1126 Q HA -0.075 4.261 4.340 -0.006 0.000 0.199 1126 Q C 2.116 178.046 176.000 -0.118 0.000 0.966 1126 Q CA 1.161 56.862 55.803 -0.170 0.000 0.845 1126 Q CB -0.011 28.606 28.738 -0.202 0.000 0.907 1126 Q HN 0.321 nan 8.270 nan 0.000 0.439 1127 A N 1.281 124.026 122.820 -0.125 0.000 1.898 1127 A HA -0.211 4.106 4.320 -0.006 0.000 0.216 1127 A C 1.778 179.322 177.584 -0.067 0.000 1.181 1127 A CA 1.375 53.360 52.037 -0.087 0.000 0.620 1127 A CB -0.345 18.603 19.000 -0.087 0.000 0.819 1127 A HN 0.305 nan 8.150 nan 0.000 0.442 1128 E N -0.443 119.714 120.200 -0.071 0.000 2.150 1128 E HA -0.060 4.286 4.350 -0.006 0.000 0.193 1128 E C 2.012 178.591 176.600 -0.034 0.000 0.985 1128 E CA 0.906 57.276 56.400 -0.049 0.000 0.814 1128 E CB -0.185 29.485 29.700 -0.049 0.000 0.752 1128 E HN 0.612 nan 8.360 nan 0.000 0.466 1129 A N 0.374 123.171 122.820 -0.038 0.000 2.195 1129 A HA 0.248 4.564 4.320 -0.006 0.000 0.210 1129 A C 1.684 179.257 177.584 -0.018 0.000 1.165 1129 A CA 0.630 52.656 52.037 -0.018 0.000 0.806 1129 A CB -0.197 18.798 19.000 -0.008 0.000 0.847 1129 A HN 0.276 nan 8.150 nan 0.000 0.482 1130 G N -0.312 108.469 108.800 -0.031 0.000 2.356 1130 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.296 1130 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.296 1130 G C -0.125 174.761 174.900 -0.023 0.000 1.022 1130 G CA 0.899 45.981 45.100 -0.029 0.000 0.961 1130 G HN 0.824 nan 8.290 nan 0.000 0.510 1131 E N -1.070 119.113 120.200 -0.030 0.000 2.392 1131 E HA 0.429 4.776 4.350 -0.006 0.000 0.279 1131 E C -0.352 176.222 176.600 -0.042 0.000 0.964 1131 E CA -1.077 55.310 56.400 -0.022 0.000 0.777 1131 E CB 1.147 30.847 29.700 0.001 0.000 1.249 1131 E HN 0.138 nan 8.360 nan 0.000 0.449 1132 K N 3.577 123.941 120.400 -0.060 0.000 2.368 1132 K HA 0.283 4.599 4.320 -0.006 0.000 0.282 1132 K C -0.965 175.567 176.600 -0.113 0.000 1.035 1132 K CA -0.078 56.136 56.287 -0.121 0.000 0.973 1132 K CB 0.385 32.767 32.500 -0.197 0.000 0.957 1132 K HN 0.395 nan 8.250 nan 0.000 0.474 1133 L N 4.869 126.052 121.223 -0.067 0.000 2.365 1133 L HA 0.436 4.772 4.340 -0.006 0.000 0.273 1133 L C -0.616 176.307 176.870 0.089 0.000 1.000 1133 L CA -1.079 53.814 54.840 0.089 0.000 0.819 1133 L CB 1.254 43.470 42.059 0.262 0.000 1.284 1133 L HN 0.519 nan 8.230 nan 0.000 0.418 1134 F N 2.538 122.606 119.950 0.197 0.000 2.399 1134 F HA 0.305 4.829 4.527 -0.005 0.000 0.342 1134 F C 0.181 175.917 175.800 -0.106 0.000 1.106 1134 F CA -0.375 57.660 58.000 0.059 0.000 1.196 1134 F CB 1.118 40.112 39.000 -0.009 0.000 1.163 1134 F HN 0.209 nan 8.300 nan 0.000 0.547 1135 L N 5.671 126.758 121.223 -0.227 0.000 2.257 1135 L HA 0.613 4.949 4.340 -0.006 0.000 0.290 1135 L C -0.539 176.139 176.870 -0.320 0.000 1.044 1135 L CA -0.587 53.819 54.840 -0.724 0.000 0.810 1135 L CB 0.571 41.982 42.059 -1.080 0.000 1.193 1135 L HN 0.412 nan 8.230 nan 0.000 0.425 1136 V N 3.679 123.388 119.914 -0.342 0.000 2.919 1136 V HA 0.702 4.819 4.120 -0.006 0.000 0.316 1136 V C -1.069 174.681 176.094 -0.574 0.000 1.077 1136 V CA -0.950 61.088 62.300 -0.436 0.000 0.977 1136 V CB 1.896 33.388 31.823 -0.552 0.000 1.039 1136 V HN 0.759 nan 8.190 nan 0.000 0.441 1137 L N 3.497 124.249 121.223 -0.786 0.000 2.342 1137 L HA 0.688 5.024 4.340 -0.006 0.000 0.276 1137 L C -0.717 175.593 176.870 -0.934 0.000 0.997 1137 L CA -0.282 53.938 54.840 -1.034 0.000 0.838 1137 L CB 0.897 42.162 42.059 -1.324 0.000 1.224 1137 L HN 0.683 nan 8.230 nan 0.000 0.416 1138 F N 4.000 123.594 119.950 -0.593 0.000 2.444 1138 F HA 0.178 4.703 4.527 -0.004 0.000 0.331 1138 F C 0.726 176.205 175.800 -0.536 0.000 1.167 1138 F CA 0.535 58.272 58.000 -0.439 0.000 1.262 1138 F CB 0.344 39.168 39.000 -0.293 0.000 1.196 1138 F HN 0.395 nan 8.300 nan 0.000 0.583 1139 F N 0.345 120.294 119.950 -0.001 0.000 2.713 1139 F HA 0.093 4.618 4.527 -0.004 0.000 0.294 1139 F C 0.698 176.476 175.800 -0.036 0.000 1.152 1139 F CA -0.751 57.209 58.000 -0.065 0.000 1.385 1139 F CB -0.920 38.030 39.000 -0.083 0.000 0.981 1139 F HN 0.298 nan 8.300 nan 0.000 0.514 1140 D N -1.376 119.057 120.400 0.055 0.000 2.360 1140 D HA -0.036 4.600 4.640 -0.006 0.000 0.242 1140 D C 0.847 177.134 176.300 -0.022 0.000 1.184 1140 D CA -0.144 53.843 54.000 -0.021 0.000 0.930 1140 D CB 0.557 41.269 40.800 -0.145 0.000 1.161 1140 D HN -0.037 nan 8.370 nan 0.000 0.447 1141 N N 0.157 118.847 118.700 -0.018 0.000 2.149 1141 N HA -0.159 4.578 4.740 -0.006 0.000 0.188 1141 N C 1.320 176.813 175.510 -0.028 0.000 1.019 1141 N CA 1.255 54.298 53.050 -0.012 0.000 0.857 1141 N CB -0.176 38.309 38.487 -0.004 0.000 0.997 1141 N HN 0.464 nan 8.380 nan 0.000 0.426 1142 K N 0.172 120.545 120.400 -0.045 0.000 2.365 1142 K HA 0.112 4.428 4.320 -0.006 0.000 0.199 1142 K C -0.355 176.206 176.600 -0.065 0.000 1.045 1142 K CA 0.100 56.361 56.287 -0.043 0.000 0.962 1142 K CB 0.255 32.728 32.500 -0.044 0.000 0.759 1142 K HN 0.001 nan 8.250 nan 0.000 0.469 1143 R N 1.332 121.764 120.500 -0.114 0.000 2.974 1143 R HA -0.119 4.218 4.340 -0.006 0.000 0.258 1143 R C -1.047 175.081 176.300 -0.287 0.000 0.892 1143 R CA 0.657 56.618 56.100 -0.231 0.000 0.664 1143 R CB -3.072 27.085 30.300 -0.237 0.000 1.478 1143 R HN 0.126 nan 8.270 nan 0.000 0.498 1144 T N 1.493 115.931 114.554 -0.193 0.000 2.832 1144 T HA 0.322 4.668 4.350 -0.006 0.000 0.296 1144 T C 0.595 175.216 174.700 -0.132 0.000 0.968 1144 T CA -0.207 61.848 62.100 -0.075 0.000 1.107 1144 T CB 0.557 69.404 68.868 -0.035 0.000 0.916 1144 T HN 0.268 nan 8.240 nan 0.000 0.517 1145 W N 2.206 123.503 121.300 -0.004 0.000 2.376 1145 W HA 0.567 5.228 4.660 0.002 0.000 0.322 1145 W C 0.428 176.928 176.519 -0.032 0.000 1.160 1145 W CA -0.452 56.843 57.345 -0.083 0.000 1.218 1145 W CB 0.831 30.228 29.460 -0.104 0.000 1.205 1145 W HN 0.429 nan 8.180 nan 0.000 0.559 1146 Q N 1.922 121.779 119.800 0.094 0.000 2.320 1146 Q HA 0.346 4.683 4.340 -0.006 0.000 0.272 1146 Q C -1.967 173.992 176.000 -0.068 0.000 1.023 1146 Q CA -0.738 55.129 55.803 0.106 0.000 0.855 1146 Q CB 1.059 29.947 28.738 0.250 0.000 1.367 1146 Q HN 0.448 nan 8.270 nan 0.000 0.406 1147 W N 4.566 125.939 121.300 0.122 0.000 2.338 1147 W HA 0.682 5.330 4.660 -0.019 0.000 0.307 1147 W C -0.671 175.913 176.519 0.109 0.000 1.167 1147 W CA -0.268 57.138 57.345 0.102 0.000 1.208 1147 W CB 0.797 30.299 29.460 0.069 0.000 1.228 1147 W HN 0.452 nan 8.180 nan 0.000 0.499 1148 L N 5.834 127.255 121.223 0.329 0.000 2.409 1148 L HA 0.523 4.860 4.340 -0.006 0.000 0.262 1148 L C -2.085 174.965 176.870 0.299 0.000 0.992 1148 L CA -2.477 52.524 54.840 0.267 0.000 0.817 1148 L CB 2.600 44.779 42.059 0.199 0.000 1.350 1148 L HN 0.083 nan 8.230 nan 0.000 0.411 1149 P HA 0.104 nan 4.420 nan 0.000 0.272 1149 P C 0.479 177.961 177.300 0.304 0.000 1.230 1149 P CA -0.243 62.992 63.100 0.226 0.000 0.788 1149 P CB 0.585 32.378 31.700 0.155 0.000 0.949 1150 R N 2.413 123.111 120.500 0.331 0.000 2.154 1150 R HA -0.186 4.151 4.340 -0.006 0.000 0.248 1150 R C 1.414 177.839 176.300 0.208 0.000 1.155 1150 R CA 2.486 58.823 56.100 0.395 0.000 0.979 1150 R CB -2.147 28.347 30.300 0.323 0.000 0.869 1150 R HN 0.785 nan 8.270 nan 0.000 0.452 1151 D N -0.724 119.772 120.400 0.159 0.000 2.363 1151 D HA -0.065 4.572 4.640 -0.006 0.000 0.226 1151 D C 0.485 176.849 176.300 0.107 0.000 1.020 1151 D CA 0.449 54.517 54.000 0.114 0.000 0.892 1151 D CB 0.193 41.051 40.800 0.097 0.000 0.900 1151 D HN 0.369 nan 8.370 nan 0.000 0.531 1152 K N 0.783 121.258 120.400 0.126 0.000 2.387 1152 K HA 0.162 4.479 4.320 -0.006 0.000 0.203 1152 K C 0.277 176.941 176.600 0.108 0.000 1.030 1152 K CA -0.047 56.315 56.287 0.125 0.000 1.099 1152 K CB 2.110 34.700 32.500 0.149 0.000 0.863 1152 K HN 0.164 nan 8.250 nan 0.000 0.529 1153 V N -0.698 119.250 119.914 0.056 0.000 2.483 1153 V HA 0.601 4.717 4.120 -0.006 0.000 0.297 1153 V C -0.747 175.336 176.094 -0.019 0.000 1.027 1153 V CA -1.206 61.081 62.300 -0.021 0.000 0.855 1153 V CB 1.533 33.230 31.823 -0.210 0.000 0.995 1153 V HN -0.163 nan 8.190 nan 0.000 0.424 1154 L N 5.851 127.108 121.223 0.058 0.000 2.341 1154 L HA 0.781 5.117 4.340 -0.006 0.000 0.267 1154 L C -2.522 174.416 176.870 0.113 0.000 1.009 1154 L CA -1.878 53.017 54.840 0.091 0.000 0.819 1154 L CB 2.286 44.433 42.059 0.148 0.000 1.323 1154 L HN 0.430 nan 8.230 nan 0.000 0.425 1155 P HA 0.178 nan 4.420 nan 0.000 0.266 1155 P C -1.093 176.318 177.300 0.185 0.000 1.195 1155 P CA -0.053 63.091 63.100 0.074 0.000 0.768 1155 P CB 0.555 32.289 31.700 0.057 0.000 0.838 1156 L N 1.773 123.033 121.223 0.062 0.000 2.354 1156 L HA 0.674 5.010 4.340 -0.006 0.000 0.269 1156 L C 0.903 177.784 176.870 0.018 0.000 1.005 1156 L CA -0.048 54.803 54.840 0.019 0.000 0.819 1156 L CB 1.368 43.160 42.059 -0.446 0.000 1.311 1156 L HN 0.663 nan 8.230 nan 0.000 0.423 1157 G N 2.763 111.634 108.800 0.120 0.000 2.143 1157 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.248 1157 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.248 1157 G C 0.242 175.186 174.900 0.073 0.000 0.991 1157 G CA 0.450 45.590 45.100 0.068 0.000 0.689 1157 G HN 0.569 nan 8.290 nan 0.000 0.522 1158 V N -0.862 119.114 119.914 0.102 0.000 2.908 1158 V HA 0.335 4.452 4.120 -0.006 0.000 0.240 1158 V C 1.034 177.178 176.094 0.082 0.000 1.117 1158 V CA 1.529 63.874 62.300 0.075 0.000 1.133 1158 V CB 0.719 32.579 31.823 0.062 0.000 0.857 1158 V HN 0.408 nan 8.190 nan 0.000 0.478 1159 E N 0.599 120.865 120.200 0.109 0.000 2.182 1159 E HA 0.185 4.531 4.350 -0.006 0.000 0.258 1159 E C -0.139 176.525 176.600 0.106 0.000 0.879 1159 E CA -0.308 56.146 56.400 0.090 0.000 0.754 1159 E CB 1.464 31.207 29.700 0.071 0.000 1.162 1159 E HN 0.201 nan 8.360 nan 0.000 0.419 1160 D N 2.084 122.536 120.400 0.087 0.000 2.133 1160 D HA -0.174 4.463 4.640 -0.006 0.000 0.195 1160 D C 1.422 177.750 176.300 0.046 0.000 0.997 1160 D CA 1.777 55.826 54.000 0.081 0.000 0.840 1160 D CB 0.045 40.880 40.800 0.058 0.000 0.947 1160 D HN 0.463 nan 8.370 nan 0.000 0.452 1161 T N 0.404 114.974 114.554 0.027 0.000 2.708 1161 T HA -0.104 4.242 4.350 -0.006 0.000 0.266 1161 T C 2.299 176.985 174.700 -0.023 0.000 1.037 1161 T CA 0.965 63.064 62.100 -0.002 0.000 1.146 1161 T CB -0.525 68.342 68.868 -0.002 0.000 0.865 1161 T HN -0.015 nan 8.240 nan 0.000 0.435 1162 V N 2.228 122.138 119.914 -0.007 0.000 2.295 1162 V HA -0.189 3.928 4.120 -0.006 0.000 0.246 1162 V C 2.429 178.469 176.094 -0.090 0.000 1.049 1162 V CA 1.878 64.150 62.300 -0.047 0.000 1.024 1162 V CB -0.664 31.157 31.823 -0.002 0.000 0.648 1162 V HN 0.389 nan 8.190 nan 0.000 0.447 1163 D N -0.069 120.368 120.400 0.061 0.000 2.123 1163 D HA -0.150 4.486 4.640 -0.006 0.000 0.196 1163 D C 2.267 178.516 176.300 -0.085 0.000 0.992 1163 D CA 1.202 55.299 54.000 0.163 0.000 0.833 1163 D CB -0.227 40.781 40.800 0.347 0.000 0.954 1163 D HN 0.417 nan 8.370 nan 0.000 0.455 1164 K N 0.018 120.360 120.400 -0.096 0.000 2.097 1164 K HA -0.039 4.277 4.320 -0.006 0.000 0.206 1164 K C 2.276 178.780 176.600 -0.160 0.000 1.049 1164 K CA 0.509 56.717 56.287 -0.131 0.000 0.933 1164 K CB -0.097 32.354 32.500 -0.082 0.000 0.717 1164 K HN 0.154 nan 8.250 nan 0.000 0.442 1165 L N 1.044 122.165 121.223 -0.170 0.000 2.056 1165 L HA -0.168 4.168 4.340 -0.006 0.000 0.207 1165 L C 2.307 179.001 176.870 -0.293 0.000 1.078 1165 L CA 1.076 55.801 54.840 -0.191 0.000 0.749 1165 L CB -0.253 41.710 42.059 -0.160 0.000 0.901 1165 L HN 0.062 nan 8.230 nan 0.000 0.433 1166 K N -0.138 119.976 120.400 -0.476 0.000 2.097 1166 K HA -0.134 4.182 4.320 -0.006 0.000 0.206 1166 K C 2.003 178.241 176.600 -0.605 0.000 1.049 1166 K CA 1.400 57.213 56.287 -0.791 0.000 0.933 1166 K CB -0.253 31.160 32.500 -1.812 0.000 0.717 1166 K HN 0.380 nan 8.250 nan 0.000 0.442 1167 M N 0.470 119.835 119.600 -0.392 0.000 2.460 1167 M HA -0.077 4.400 4.480 -0.006 0.000 0.263 1167 M C 1.767 177.982 176.300 -0.141 0.000 1.071 1167 M CA 1.039 56.240 55.300 -0.166 0.000 1.096 1167 M CB -0.098 32.428 32.600 -0.124 0.000 1.408 1167 M HN 0.035 nan 8.290 nan 0.000 0.463 1168 L N -0.820 120.303 121.223 -0.166 0.000 2.558 1168 L HA -0.023 4.313 4.340 -0.006 0.000 0.225 1168 L C 1.864 178.662 176.870 -0.120 0.000 1.128 1168 L CA 0.146 54.913 54.840 -0.121 0.000 0.868 1168 L CB -0.337 41.656 42.059 -0.110 0.000 1.006 1168 L HN 0.286 nan 8.230 nan 0.000 0.454 1169 E N 0.777 120.883 120.200 -0.157 0.000 2.086 1169 E HA -0.212 4.134 4.350 -0.006 0.000 0.200 1169 E C 1.760 178.301 176.600 -0.097 0.000 1.012 1169 E CA 1.376 57.694 56.400 -0.136 0.000 0.812 1169 E CB -0.145 29.453 29.700 -0.169 0.000 0.743 1169 E HN 0.504 nan 8.360 nan 0.000 0.453 1170 G N 1.232 109.975 108.800 -0.094 0.000 3.448 1170 G HA2 -0.001 3.955 3.960 -0.006 0.000 0.261 1170 G HA3 -0.001 3.955 3.960 -0.006 0.000 0.261 1170 G C 0.094 174.969 174.900 -0.041 0.000 1.173 1170 G CA -0.505 44.559 45.100 -0.060 0.000 0.835 1170 G HN 0.113 nan 8.290 nan 0.000 0.534 1171 R N -1.066 119.406 120.500 -0.048 0.000 2.698 1171 R HA 0.410 4.746 4.340 -0.006 0.000 0.266 1171 R C 0.896 177.181 176.300 -0.026 0.000 1.026 1171 R CA 0.517 56.596 56.100 -0.036 0.000 1.102 1171 R CB -0.013 30.262 30.300 -0.042 0.000 0.978 1171 R HN 0.196 nan 8.270 nan 0.000 0.436 1172 K N -1.254 119.136 120.400 -0.018 0.000 3.341 1172 K HA -0.190 4.126 4.320 -0.006 0.000 0.305 1172 K C 0.039 176.633 176.600 -0.009 0.000 1.270 1172 K CA 1.940 58.220 56.287 -0.013 0.000 0.897 1172 K CB -2.839 29.651 32.500 -0.016 0.000 1.264 1172 K HN 1.244 nan 8.250 nan 0.000 0.468 1173 T N -5.884 108.667 114.554 -0.006 0.000 2.812 1173 T HA 0.662 5.008 4.350 -0.006 0.000 0.294 1173 T C 1.070 175.777 174.700 0.012 0.000 1.159 1173 T CA 0.404 62.505 62.100 0.001 0.000 1.008 1173 T CB 1.829 70.696 68.868 -0.003 0.000 1.289 1173 T HN 0.483 nan 8.240 nan 0.000 0.514 1174 S N 0.005 115.718 115.700 0.022 0.000 2.469 1174 S HA -0.020 4.446 4.470 -0.006 0.000 0.238 1174 S C 1.869 176.507 174.600 0.062 0.000 0.998 1174 S CA 0.849 59.072 58.200 0.038 0.000 0.957 1174 S CB -0.808 62.415 63.200 0.039 0.000 0.764 1174 S HN 0.606 nan 8.310 nan 0.000 0.514 1175 I N 1.345 121.951 120.570 0.060 0.000 2.163 1175 I HA -0.259 3.907 4.170 -0.006 0.000 0.243 1175 I C 2.682 178.837 176.117 0.064 0.000 1.085 1175 I CA 1.379 62.730 61.300 0.085 0.000 1.347 1175 I CB -0.304 37.716 38.000 0.033 0.000 1.044 1175 I HN 0.231 nan 8.210 nan 0.000 0.408 1176 R N 1.542 122.057 120.500 0.025 0.000 2.094 1176 R HA -0.269 4.068 4.340 -0.006 0.000 0.239 1176 R C 2.597 178.927 176.300 0.051 0.000 1.137 1176 R CA 2.763 58.873 56.100 0.017 0.000 0.943 1176 R CB -0.396 29.903 30.300 -0.002 0.000 0.850 1176 R HN 0.277 nan 8.270 nan 0.000 0.433 1177 K N 0.066 120.501 120.400 0.057 0.000 2.057 1177 K HA -0.098 4.218 4.320 -0.006 0.000 0.207 1177 K C 2.116 178.776 176.600 0.101 0.000 1.049 1177 K CA 1.811 58.137 56.287 0.066 0.000 0.931 1177 K CB -1.335 31.196 32.500 0.052 0.000 0.714 1177 K HN 0.409 nan 8.250 nan 0.000 0.440 1178 S N 0.192 115.972 115.700 0.133 0.000 2.368 1178 S HA -0.132 4.335 4.470 -0.006 0.000 0.225 1178 S C 2.118 176.877 174.600 0.264 0.000 1.030 1178 S CA 1.596 59.911 58.200 0.192 0.000 0.999 1178 S CB -0.415 62.928 63.200 0.239 0.000 0.844 1178 S HN 0.355 nan 8.310 nan 0.000 0.459 1179 V N 1.673 121.740 119.914 0.254 0.000 2.343 1179 V HA -0.144 3.973 4.120 -0.006 0.000 0.247 1179 V C 2.740 178.973 176.094 0.232 0.000 1.051 1179 V CA 2.207 64.661 62.300 0.256 0.000 1.036 1179 V CB -0.992 30.904 31.823 0.121 0.000 0.654 1179 V HN 0.526 nan 8.190 nan 0.000 0.451 1180 Q N 0.297 120.192 119.800 0.157 0.000 2.061 1180 Q HA -0.178 4.158 4.340 -0.006 0.000 0.204 1180 Q C 2.056 178.146 176.000 0.150 0.000 0.984 1180 Q CA 2.345 58.231 55.803 0.139 0.000 0.846 1180 Q CB -0.625 28.161 28.738 0.080 0.000 0.902 1180 Q HN 0.453 nan 8.270 nan 0.000 0.421 1181 V N 0.661 120.650 119.914 0.125 0.000 2.343 1181 V HA -0.273 3.843 4.120 -0.006 0.000 0.247 1181 V C 2.283 178.428 176.094 0.086 0.000 1.051 1181 V CA 1.864 64.220 62.300 0.094 0.000 1.036 1181 V CB -1.287 30.586 31.823 0.084 0.000 0.654 1181 V HN 0.535 nan 8.190 nan 0.000 0.451 1182 A N -1.353 121.549 122.820 0.137 0.000 1.969 1182 A HA -0.226 4.090 4.320 -0.006 0.000 0.218 1182 A C 2.136 179.693 177.584 -0.045 0.000 1.169 1182 A CA 1.751 53.857 52.037 0.116 0.000 0.635 1182 A CB -0.672 18.482 19.000 0.257 0.000 0.810 1182 A HN 0.637 nan 8.150 nan 0.000 0.445 1183 Y N 0.961 121.206 120.300 -0.092 0.000 2.200 1183 Y HA -0.169 4.377 4.550 -0.006 0.000 0.290 1183 Y C 1.765 177.541 175.900 -0.208 0.000 1.137 1183 Y CA 1.884 59.872 58.100 -0.187 0.000 1.163 1183 Y CB -0.030 38.399 38.460 -0.052 0.000 0.988 1183 Y HN 0.329 nan 8.280 nan 0.000 0.518 1184 D N -0.193 120.198 120.400 -0.014 0.000 2.144 1184 D HA -0.136 4.501 4.640 -0.006 0.000 0.199 1184 D C 2.201 178.363 176.300 -0.229 0.000 0.984 1184 D CA 1.205 55.150 54.000 -0.091 0.000 0.834 1184 D CB -0.216 40.589 40.800 0.008 0.000 0.955 1184 D HN 0.383 nan 8.370 nan 0.000 0.465 1185 R N 0.701 121.046 120.500 -0.258 0.000 2.081 1185 R HA -0.052 4.284 4.340 -0.006 0.000 0.235 1185 R C 2.318 178.173 176.300 -0.741 0.000 1.131 1185 R CA 1.301 57.193 56.100 -0.346 0.000 0.960 1185 R CB -0.313 29.872 30.300 -0.193 0.000 0.856 1185 R HN 0.097 nan 8.270 nan 0.000 0.436 1186 A N 1.026 123.134 122.820 -1.187 0.000 1.908 1186 A HA -0.181 4.135 4.320 -0.006 0.000 0.218 1186 A C 2.118 179.312 177.584 -0.650 0.000 1.181 1186 A CA 1.396 52.663 52.037 -1.285 0.000 0.627 1186 A CB -0.325 17.991 19.000 -1.140 0.000 0.818 1186 A HN 0.123 nan 8.150 nan 0.000 0.445 1187 M N -0.466 118.781 119.600 -0.589 0.000 2.159 1187 M HA -0.064 4.412 4.480 -0.006 0.000 0.263 1187 M C 2.021 178.190 176.300 -0.217 0.000 1.063 1187 M CA 1.075 56.150 55.300 -0.376 0.000 1.110 1187 M CB -1.098 31.304 32.600 -0.329 0.000 1.374 1187 M HN 0.315 nan 8.290 nan 0.000 0.411 1188 I N -0.922 119.528 120.570 -0.200 0.000 2.252 1188 I HA -0.281 3.885 4.170 -0.006 0.000 0.245 1188 I C 2.452 178.520 176.117 -0.082 0.000 1.102 1188 I CA 1.568 62.799 61.300 -0.116 0.000 1.385 1188 I CB -1.500 36.447 38.000 -0.087 0.000 1.064 1188 I HN 0.376 nan 8.210 nan 0.000 0.414 1189 H N 0.946 119.914 119.070 -0.170 0.000 2.319 1189 H HA -0.212 4.340 4.556 -0.008 0.000 0.299 1189 H C 2.108 177.381 175.328 -0.092 0.000 1.092 1189 H CA 1.912 57.910 56.048 -0.083 0.000 1.302 1189 H CB -0.127 29.631 29.762 -0.007 0.000 1.373 1189 H HN 0.124 nan 8.280 nan 0.000 0.497 1190 L N -0.106 121.111 121.223 -0.011 0.000 2.042 1190 L HA -0.165 4.171 4.340 -0.006 0.000 0.210 1190 L C 2.644 179.445 176.870 -0.116 0.000 1.076 1190 L CA 2.044 56.852 54.840 -0.053 0.000 0.749 1190 L CB -1.223 40.791 42.059 -0.075 0.000 0.893 1190 L HN 0.384 nan 8.230 nan 0.000 0.432 1191 S N -0.626 115.004 115.700 -0.117 0.000 2.359 1191 S HA -0.235 4.231 4.470 -0.006 0.000 0.224 1191 S C 2.178 176.702 174.600 -0.127 0.000 1.035 1191 S CA 1.584 59.721 58.200 -0.106 0.000 1.018 1191 S CB -0.211 62.935 63.200 -0.089 0.000 0.876 1191 S HN 0.550 nan 8.310 nan 0.000 0.448 1192 R N -0.056 120.348 120.500 -0.159 0.000 2.115 1192 R HA 0.013 4.349 4.340 -0.006 0.000 0.230 1192 R C 2.218 178.385 176.300 -0.222 0.000 1.111 1192 R CA 1.382 57.378 56.100 -0.173 0.000 0.976 1192 R CB -0.430 29.764 30.300 -0.175 0.000 0.870 1192 R HN 0.326 nan 8.270 nan 0.000 0.445 1193 V N 0.903 120.636 119.914 -0.300 0.000 2.548 1193 V HA -0.120 3.996 4.120 -0.006 0.000 0.249 1193 V C 1.781 177.719 176.094 -0.261 0.000 1.055 1193 V CA 1.800 63.884 62.300 -0.360 0.000 1.065 1193 V CB -0.728 30.832 31.823 -0.439 0.000 0.681 1193 V HN 0.409 nan 8.190 nan 0.000 0.462 1194 R N 0.000 120.396 120.500 -0.174 0.000 2.786 1194 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 1194 R CA 0.000 56.029 56.100 -0.117 0.000 0.921 1194 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 1194 R HN 0.000 nan 8.270 nan 0.000 0.535