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_B DATA FIRST_RESID 1062 DATA SEQUENCE RSLLLPFEDR GDLEPLELVW AKCRGYPSYP ALIIDPKMPR EGLLHNGVPI DATA SEQUENCE PVPPLDVLKL GEQKQAEAGE KLFLVLFFDN KRTWQWLPRD KVLPLGVEDT DATA SEQUENCE VDKLKMLEGR KTSIRKSVQV AYDRAMIHLS 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 1062 R HA 0.000 nan 4.340 nan 0.000 0.208 1062 R C 0.000 176.300 176.300 0.000 0.000 0.893 1062 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1062 R CB 0.000 30.301 30.300 0.002 0.000 0.687 1063 S N 2.413 118.113 115.700 -0.001 0.000 2.498 1063 S HA 0.843 5.313 4.470 -0.000 0.000 0.317 1063 S C -0.579 174.019 174.600 -0.004 0.000 1.090 1063 S CA -0.495 57.703 58.200 -0.004 0.000 1.089 1063 S CB 0.283 63.480 63.200 -0.005 0.000 0.997 1063 S HN 0.573 nan 8.310 nan 0.000 0.470 1064 L N 4.563 125.782 121.223 -0.007 0.000 2.342 1064 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 1064 L C -0.430 176.427 176.870 -0.021 0.000 1.008 1064 L CA -0.918 53.917 54.840 -0.009 0.000 0.818 1064 L CB 1.652 43.708 42.059 -0.004 0.000 1.296 1064 L HN 0.493 nan 8.230 nan 0.000 0.427 1065 L N 4.330 125.539 121.223 -0.023 0.000 2.387 1065 L HA 0.290 4.630 4.340 -0.000 0.000 0.267 1065 L C -0.444 176.393 176.870 -0.054 0.000 1.197 1065 L CA -0.089 54.727 54.840 -0.041 0.000 1.070 1065 L CB -0.147 41.894 42.059 -0.030 0.000 1.349 1065 L HN 0.393 nan 8.230 nan 0.000 0.422 1066 L N 5.133 126.312 121.223 -0.073 0.000 2.290 1066 L HA 0.389 4.728 4.340 -0.000 0.000 0.284 1066 L C -1.447 175.334 176.870 -0.148 0.000 1.078 1066 L CA -1.662 53.130 54.840 -0.079 0.000 0.815 1066 L CB 0.591 42.614 42.059 -0.059 0.000 1.162 1066 L HN 0.378 nan 8.230 nan 0.000 0.435 1067 P HA 0.184 nan 4.420 nan 0.000 0.276 1067 P C 0.522 177.735 177.300 -0.145 0.000 1.261 1067 P CA -0.487 62.518 63.100 -0.157 0.000 0.800 1067 P CB 0.779 32.459 31.700 -0.034 0.000 1.066 1068 F N -0.347 119.611 119.950 0.014 0.000 2.095 1068 F HA -0.097 4.430 4.527 0.000 0.000 0.298 1068 F C 1.503 177.310 175.800 0.011 0.000 1.104 1068 F CA 1.539 59.546 58.000 0.012 0.000 1.232 1068 F CB -0.273 38.733 39.000 0.010 0.000 0.987 1068 F HN 0.284 nan 8.300 nan 0.000 0.475 1069 E N -0.576 119.743 120.200 0.198 0.000 2.369 1069 E HA 0.142 4.492 4.350 -0.000 0.000 0.270 1069 E C -1.296 175.347 176.600 0.072 0.000 0.909 1069 E CA -1.094 55.372 56.400 0.110 0.000 0.775 1069 E CB 1.655 31.412 29.700 0.095 0.000 1.270 1069 E HN -0.188 nan 8.360 nan 0.000 0.445 1070 D N 1.852 122.282 120.400 0.050 0.000 2.586 1070 D HA -0.044 4.596 4.640 -0.000 0.000 0.234 1070 D C -0.419 175.901 176.300 0.034 0.000 1.132 1070 D CA 1.143 55.163 54.000 0.033 0.000 0.860 1070 D CB 0.336 41.152 40.800 0.026 0.000 1.159 1070 D HN 0.494 nan 8.370 nan 0.000 0.490 1071 R N 1.397 121.913 120.500 0.026 0.000 2.780 1071 R HA 0.622 4.962 4.340 -0.000 0.000 0.280 1071 R C -0.377 175.940 176.300 0.029 0.000 1.016 1071 R CA -0.677 55.444 56.100 0.034 0.000 0.854 1071 R CB 0.200 30.528 30.300 0.047 0.000 1.293 1071 R HN 0.729 nan 8.270 nan 0.000 0.483 1072 G N 0.813 109.640 108.800 0.046 0.000 2.712 1072 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 1072 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 1072 G C -1.192 173.754 174.900 0.076 0.000 1.321 1072 G CA -0.027 45.106 45.100 0.054 0.000 0.813 1072 G HN 0.868 nan 8.290 nan 0.000 0.599 1073 D N -0.691 119.776 120.400 0.111 0.000 2.382 1073 D HA 0.476 5.116 4.640 -0.000 0.000 0.240 1073 D C 0.753 177.135 176.300 0.137 0.000 1.146 1073 D CA 0.122 54.238 54.000 0.194 0.000 0.897 1073 D CB 0.554 41.461 40.800 0.179 0.000 1.197 1073 D HN 0.516 nan 8.370 nan 0.000 0.432 1074 L N 2.847 124.188 121.223 0.196 0.000 2.322 1074 L HA 0.343 4.683 4.340 -0.000 0.000 0.281 1074 L C 0.407 177.384 176.870 0.179 0.000 1.014 1074 L CA -0.938 53.941 54.840 0.065 0.000 0.815 1074 L CB 1.586 43.516 42.059 -0.215 0.000 1.247 1074 L HN 0.284 nan 8.230 nan 0.000 0.421 1075 E N 2.935 123.192 120.200 0.095 0.000 2.283 1075 E HA 0.355 4.705 4.350 -0.000 0.000 0.271 1075 E C -2.335 174.311 176.600 0.078 0.000 1.031 1075 E CA -2.196 54.261 56.400 0.095 0.000 0.868 1075 E CB 0.642 30.382 29.700 0.067 0.000 1.094 1075 E HN 0.220 nan 8.360 nan 0.000 0.401 1076 P HA -0.017 nan 4.420 nan 0.000 0.265 1076 P C 0.237 177.559 177.300 0.038 0.000 1.187 1076 P CA 0.565 63.695 63.100 0.050 0.000 0.766 1076 P CB 0.290 32.021 31.700 0.052 0.000 0.820 1077 L N -0.935 120.286 121.223 -0.002 0.000 4.759 1077 L HA -0.243 4.097 4.340 -0.000 0.000 0.419 1077 L C 0.315 177.174 176.870 -0.019 0.000 1.093 1077 L CA 0.635 55.462 54.840 -0.021 0.000 1.037 1077 L CB -1.839 40.260 42.059 0.068 0.000 2.095 1077 L HN 0.491 nan 8.230 nan 0.000 0.739 1078 E N 0.998 121.180 120.200 -0.030 0.000 2.313 1078 E HA 0.485 4.835 4.350 -0.000 0.000 0.276 1078 E C 0.011 176.548 176.600 -0.105 0.000 1.031 1078 E CA -0.610 55.767 56.400 -0.038 0.000 0.857 1078 E CB 1.094 30.780 29.700 -0.024 0.000 1.040 1078 E HN 0.171 nan 8.360 nan 0.000 0.408 1079 L N 3.476 124.639 121.223 -0.100 0.000 2.367 1079 L HA 0.253 4.593 4.340 -0.000 0.000 0.275 1079 L C -0.036 176.739 176.870 -0.159 0.000 1.129 1079 L CA -0.406 54.343 54.840 -0.152 0.000 0.839 1079 L CB 0.472 42.435 42.059 -0.160 0.000 1.133 1079 L HN 0.317 nan 8.230 nan 0.000 0.453 1080 V N -0.930 118.863 119.914 -0.203 0.000 3.078 1080 V HA 0.523 4.643 4.120 -0.000 0.000 0.311 1080 V C -1.291 174.669 176.094 -0.223 0.000 1.138 1080 V CA -1.107 61.096 62.300 -0.161 0.000 1.007 1080 V CB 1.675 33.417 31.823 -0.135 0.000 1.045 1080 V HN 0.661 nan 8.190 nan 0.000 0.432 1081 W N 1.701 123.011 121.300 0.017 0.000 2.335 1081 W HA 0.750 5.410 4.660 0.001 0.000 0.306 1081 W C 0.394 176.939 176.519 0.043 0.000 1.216 1081 W CA 0.203 57.584 57.345 0.060 0.000 1.237 1081 W CB 1.390 30.880 29.460 0.050 0.000 1.243 1081 W HN 0.967 nan 8.180 nan 0.000 0.493 1082 A N 3.786 126.801 122.820 0.325 0.000 2.331 1082 A HA 0.711 5.031 4.320 -0.000 0.000 0.320 1082 A C -1.092 176.728 177.584 0.392 0.000 1.138 1082 A CA -0.961 51.220 52.037 0.240 0.000 0.790 1082 A CB 1.298 20.292 19.000 -0.010 0.000 1.206 1082 A HN 0.479 nan 8.150 nan 0.000 0.470 1083 K N 1.828 122.396 120.400 0.280 0.000 2.483 1083 K HA 0.558 4.878 4.320 -0.000 0.000 0.256 1083 K C -1.356 175.377 176.600 0.222 0.000 0.961 1083 K CA -0.085 56.352 56.287 0.250 0.000 0.873 1083 K CB 0.751 33.354 32.500 0.171 0.000 1.107 1083 K HN 0.673 nan 8.250 nan 0.000 0.432 1084 C N 2.896 122.325 119.300 0.215 0.000 2.366 1084 C HA 0.745 5.205 4.460 -0.000 0.000 0.345 1084 C C 0.383 175.516 174.990 0.238 0.000 1.209 1084 C CA -0.845 58.263 59.018 0.150 0.000 2.050 1084 C CB 0.667 28.351 27.740 -0.095 0.000 2.359 1084 C HN 0.961 nan 8.230 nan 0.000 0.527 1085 R N 1.115 121.739 120.500 0.207 0.000 2.502 1085 R HA 0.437 4.777 4.340 -0.000 0.000 0.292 1085 R C 1.353 177.828 176.300 0.292 0.000 0.998 1085 R CA 0.834 57.055 56.100 0.201 0.000 1.056 1085 R CB -1.270 29.116 30.300 0.144 0.000 0.939 1085 R HN 2.282 nan 8.270 nan 0.000 0.411 1086 G N 0.199 109.118 108.800 0.197 0.000 2.175 1086 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 1086 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 1086 G C -0.114 174.745 174.900 -0.069 0.000 0.982 1086 G CA 0.515 45.656 45.100 0.069 0.000 0.641 1086 G HN 0.920 nan 8.290 nan 0.000 0.527 1087 Y N 0.809 121.150 120.300 0.067 0.000 2.499 1087 Y HA 0.597 5.146 4.550 -0.001 0.000 0.347 1087 Y C -1.981 173.969 175.900 0.084 0.000 0.987 1087 Y CA -2.310 55.851 58.100 0.102 0.000 1.044 1087 Y CB 2.272 40.817 38.460 0.141 0.000 1.245 1087 Y HN -0.025 nan 8.280 nan 0.000 0.461 1088 P HA 0.085 nan 4.420 nan 0.000 0.272 1088 P C -0.661 176.663 177.300 0.041 0.000 1.240 1088 P CA -0.330 62.780 63.100 0.016 0.000 0.791 1088 P CB 0.796 32.409 31.700 -0.145 0.000 0.978 1089 S N 0.471 116.178 115.700 0.011 0.000 2.549 1089 S HA 0.195 4.665 4.470 -0.000 0.000 0.283 1089 S C -0.323 174.406 174.600 0.215 0.000 1.320 1089 S CA 0.359 58.676 58.200 0.195 0.000 1.058 1089 S CB -0.514 62.788 63.200 0.169 0.000 0.882 1089 S HN 0.286 nan 8.310 nan 0.000 0.498 1090 Y N 1.559 122.193 120.300 0.558 0.000 2.524 1090 Y HA 0.422 4.971 4.550 -0.000 0.000 0.344 1090 Y C -2.355 173.793 175.900 0.414 0.000 1.012 1090 Y CA -2.473 55.947 58.100 0.533 0.000 1.068 1090 Y CB 1.194 39.880 38.460 0.376 0.000 1.249 1090 Y HN 0.422 nan 8.280 nan 0.000 0.468 1091 P HA 0.342 nan 4.420 nan 0.000 0.268 1091 P C -1.171 176.237 177.300 0.179 0.000 1.205 1091 P CA 0.213 63.258 63.100 -0.092 0.000 0.771 1091 P CB 0.787 32.382 31.700 -0.175 0.000 0.858 1092 A N 2.677 125.468 122.820 -0.049 0.000 2.599 1092 A HA 0.681 5.001 4.320 -0.000 0.000 0.290 1092 A C -1.775 175.611 177.584 -0.330 0.000 1.101 1092 A CA -0.595 51.226 52.037 -0.360 0.000 0.674 1092 A CB 0.815 19.311 19.000 -0.841 0.000 1.277 1092 A HN 0.401 nan 8.150 nan 0.000 0.419 1093 L N 1.498 122.386 121.223 -0.559 0.000 2.329 1093 L HA 0.458 4.798 4.340 -0.000 0.000 0.279 1093 L C -0.526 176.126 176.870 -0.363 0.000 1.014 1093 L CA -0.941 53.629 54.840 -0.449 0.000 0.814 1093 L CB 1.505 43.217 42.059 -0.577 0.000 1.257 1093 L HN 0.529 nan 8.230 nan 0.000 0.424 1094 I N 4.212 124.645 120.570 -0.228 0.000 2.556 1094 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 1094 I C 0.146 176.210 176.117 -0.089 0.000 1.114 1094 I CA 0.155 61.384 61.300 -0.118 0.000 1.418 1094 I CB 0.787 38.773 38.000 -0.024 0.000 1.394 1094 I HN 0.300 nan 8.210 nan 0.000 0.552 1095 I N 4.948 125.484 120.570 -0.056 0.000 2.465 1095 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 1095 I C 0.011 176.126 176.117 -0.003 0.000 1.014 1095 I CA -0.788 60.508 61.300 -0.008 0.000 1.093 1095 I CB 1.789 39.853 38.000 0.106 0.000 1.267 1095 I HN 0.434 nan 8.210 nan 0.000 0.431 1096 D N 8.305 128.715 120.400 0.018 0.000 2.358 1096 D HA 0.174 4.814 4.640 -0.000 0.000 0.258 1096 D C -1.708 174.595 176.300 0.006 0.000 1.223 1096 D CA -1.730 52.282 54.000 0.020 0.000 0.886 1096 D CB 1.683 42.501 40.800 0.030 0.000 1.120 1096 D HN 0.174 nan 8.370 nan 0.000 0.482 1097 P HA -0.111 nan 4.420 nan 0.000 0.219 1097 P C 0.380 177.690 177.300 0.018 0.000 1.146 1097 P CA 1.213 64.337 63.100 0.040 0.000 0.808 1097 P CB 0.215 32.037 31.700 0.203 0.000 0.779 1098 K N -0.560 119.852 120.400 0.020 0.000 2.446 1098 K HA 0.177 4.497 4.320 -0.000 0.000 0.203 1098 K C 0.848 177.452 176.600 0.007 0.000 1.027 1098 K CA -0.225 56.068 56.287 0.010 0.000 1.166 1098 K CB -0.376 32.132 32.500 0.012 0.000 0.869 1098 K HN 0.326 nan 8.250 nan 0.000 0.504 1099 M N 0.575 120.179 119.600 0.008 0.000 2.252 1099 M HA 0.202 4.682 4.480 -0.000 0.000 0.333 1099 M C -2.338 173.968 176.300 0.010 0.000 1.111 1099 M CA -1.427 53.883 55.300 0.016 0.000 1.140 1099 M CB -0.503 32.113 32.600 0.028 0.000 1.538 1099 M HN -0.281 nan 8.290 nan 0.000 0.448 1100 P HA 0.014 nan 4.420 nan 0.000 0.263 1100 P C -0.066 177.240 177.300 0.009 0.000 1.175 1100 P CA -0.055 63.051 63.100 0.011 0.000 0.761 1100 P CB 0.369 32.078 31.700 0.016 0.000 0.794 1101 R N 1.754 122.255 120.500 0.002 0.000 2.280 1101 R HA -0.023 4.317 4.340 -0.000 0.000 0.207 1101 R C 0.711 177.015 176.300 0.007 0.000 1.043 1101 R CA 0.883 56.982 56.100 -0.002 0.000 1.006 1101 R CB -0.307 29.988 30.300 -0.009 0.000 0.885 1101 R HN 0.664 nan 8.270 nan 0.000 0.467 1102 E N -0.985 119.221 120.200 0.011 0.000 2.292 1102 E HA 0.443 4.793 4.350 -0.000 0.000 0.272 1102 E C -0.295 176.316 176.600 0.018 0.000 0.881 1102 E CA -0.721 55.688 56.400 0.015 0.000 0.754 1102 E CB 1.858 31.564 29.700 0.010 0.000 1.201 1102 E HN 0.029 nan 8.360 nan 0.000 0.425 1103 G N 2.550 111.363 108.800 0.023 0.000 2.256 1103 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.272 1103 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.272 1103 G C -0.453 174.464 174.900 0.028 0.000 1.076 1103 G CA 0.336 45.450 45.100 0.023 0.000 0.882 1103 G HN 0.514 nan 8.290 nan 0.000 0.497 1104 L N 0.173 121.419 121.223 0.039 0.000 2.275 1104 L HA 0.779 5.119 4.340 -0.000 0.000 0.288 1104 L C 0.320 177.227 176.870 0.061 0.000 1.046 1104 L CA -0.951 53.919 54.840 0.050 0.000 0.805 1104 L CB 0.642 42.737 42.059 0.059 0.000 1.193 1104 L HN 0.200 nan 8.230 nan 0.000 0.426 1105 L N 4.218 125.476 121.223 0.059 0.000 2.342 1105 L HA 0.505 4.844 4.340 -0.000 0.000 0.271 1105 L C -1.105 175.825 176.870 0.100 0.000 1.008 1105 L CA -0.873 54.007 54.840 0.067 0.000 0.818 1105 L CB 1.911 43.986 42.059 0.028 0.000 1.296 1105 L HN 0.571 nan 8.230 nan 0.000 0.427 1106 H N 2.424 121.503 119.070 0.014 0.000 2.823 1106 H HA 0.314 4.870 4.556 -0.000 0.000 0.332 1106 H C -0.376 174.901 175.328 -0.086 0.000 0.980 1106 H CA -0.434 55.591 56.048 -0.038 0.000 1.286 1106 H CB 0.769 30.522 29.762 -0.015 0.000 1.541 1106 H HN 0.601 nan 8.280 nan 0.000 0.521 1107 N N 3.821 122.361 118.700 -0.266 0.000 2.710 1107 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 1107 N C 1.102 176.584 175.510 -0.047 0.000 1.059 1107 N CA 1.687 54.649 53.050 -0.146 0.000 0.720 1107 N CB -1.340 37.084 38.487 -0.105 0.000 0.983 1107 N HN 1.126 nan 8.380 nan 0.000 0.544 1108 G N -3.111 105.670 108.800 -0.032 0.000 2.184 1108 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.264 1108 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.264 1108 G C 0.068 174.983 174.900 0.025 0.000 0.975 1108 G CA 0.414 45.511 45.100 -0.005 0.000 0.642 1108 G HN 0.547 nan 8.290 nan 0.000 0.536 1109 V N 2.111 122.057 119.914 0.055 0.000 2.432 1109 V HA 0.440 4.560 4.120 -0.000 0.000 0.275 1109 V C -1.569 174.577 176.094 0.086 0.000 1.043 1109 V CA -1.619 60.729 62.300 0.079 0.000 0.925 1109 V CB 1.457 33.355 31.823 0.124 0.000 0.985 1109 V HN 0.102 nan 8.190 nan 0.000 0.466 1110 P HA 0.202 nan 4.420 nan 0.000 0.271 1110 P C -0.680 176.656 177.300 0.059 0.000 1.216 1110 P CA -0.087 63.047 63.100 0.057 0.000 0.771 1110 P CB 0.380 32.104 31.700 0.041 0.000 0.864 1111 I N 5.033 125.642 120.570 0.064 0.000 2.321 1111 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 1111 I C -2.000 174.152 176.117 0.058 0.000 0.998 1111 I CA -3.039 58.287 61.300 0.044 0.000 1.227 1111 I CB 0.492 38.530 38.000 0.063 0.000 1.368 1111 I HN 0.139 nan 8.210 nan 0.000 0.466 1112 P HA 0.040 nan 4.420 nan 0.000 0.265 1112 P C -0.344 177.154 177.300 0.329 0.000 1.187 1112 P CA -0.004 63.188 63.100 0.152 0.000 0.766 1112 P CB 0.565 32.308 31.700 0.072 0.000 0.820 1113 V N 6.380 126.446 119.914 0.253 0.000 2.465 1113 V HA 0.230 4.350 4.120 -0.000 0.000 0.279 1113 V C -1.966 174.111 176.094 -0.027 0.000 1.045 1113 V CA -1.784 60.590 62.300 0.124 0.000 0.938 1113 V CB 0.974 32.823 31.823 0.044 0.000 0.986 1113 V HN 0.537 nan 8.190 nan 0.000 0.467 1114 P HA 0.173 nan 4.420 nan 0.000 0.262 1114 P C -2.543 174.430 177.300 -0.544 0.000 1.199 1114 P CA -0.787 61.713 63.100 -1.001 0.000 0.763 1114 P CB -0.168 31.084 31.700 -0.747 0.000 0.790 1115 P HA 0.045 nan 4.420 nan 0.000 0.267 1115 P C 1.110 178.291 177.300 -0.198 0.000 1.200 1115 P CA 0.051 62.996 63.100 -0.258 0.000 0.772 1115 P CB 0.496 32.075 31.700 -0.201 0.000 0.855 1116 L N 1.433 122.590 121.223 -0.111 0.000 2.079 1116 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 1116 L C 1.933 178.769 176.870 -0.057 0.000 1.081 1116 L CA 1.772 56.566 54.840 -0.075 0.000 0.752 1116 L CB -0.822 41.207 42.059 -0.050 0.000 0.896 1116 L HN 0.512 nan 8.230 nan 0.000 0.433 1117 D N -0.267 120.102 120.400 -0.051 0.000 2.183 1117 D HA -0.125 4.515 4.640 -0.000 0.000 0.203 1117 D C 2.104 178.403 176.300 -0.001 0.000 0.969 1117 D CA 0.903 54.889 54.000 -0.024 0.000 0.842 1117 D CB -0.537 40.256 40.800 -0.012 0.000 0.957 1117 D HN 0.202 nan 8.370 nan 0.000 0.484 1118 V N 1.197 121.094 119.914 -0.029 0.000 2.407 1118 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 1118 V C 2.800 179.020 176.094 0.210 0.000 1.055 1118 V CA 1.056 63.390 62.300 0.056 0.000 1.049 1118 V CB -0.501 31.194 31.823 -0.214 0.000 0.662 1118 V HN 0.201 nan 8.190 nan 0.000 0.455 1119 L N 0.227 121.486 121.223 0.060 0.000 2.027 1119 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 1119 L C 3.006 179.880 176.870 0.007 0.000 1.074 1119 L CA 2.121 57.026 54.840 0.108 0.000 0.745 1119 L CB -0.946 41.118 42.059 0.010 0.000 0.898 1119 L HN 0.411 nan 8.230 nan 0.000 0.433 1120 K N 0.295 120.676 120.400 -0.031 0.000 2.097 1120 K HA -0.183 4.136 4.320 -0.000 0.000 0.206 1120 K C 1.952 178.479 176.600 -0.122 0.000 1.049 1120 K CA 1.717 57.961 56.287 -0.072 0.000 0.933 1120 K CB -1.087 31.383 32.500 -0.050 0.000 0.717 1120 K HN 0.217 nan 8.250 nan 0.000 0.442 1121 L N 0.605 121.770 121.223 -0.096 0.000 2.017 1121 L HA 0.084 4.423 4.340 -0.000 0.000 0.208 1121 L C 2.682 179.292 176.870 -0.433 0.000 1.073 1121 L CA 2.341 57.090 54.840 -0.151 0.000 0.745 1121 L CB -0.811 41.241 42.059 -0.013 0.000 0.894 1121 L HN 0.378 nan 8.230 nan 0.000 0.432 1122 G N -1.293 107.024 108.800 -0.806 0.000 2.418 1122 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.217 1122 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.217 1122 G C 1.474 175.764 174.900 -1.016 0.000 1.158 1122 G CA 0.781 44.737 45.100 -1.906 0.000 0.771 1122 G HN 0.549 nan 8.290 nan 0.000 0.545 1123 E N -0.261 119.602 120.200 -0.563 0.000 2.070 1123 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 1123 E C 2.431 178.867 176.600 -0.274 0.000 1.004 1123 E CA 1.638 57.841 56.400 -0.328 0.000 0.805 1123 E CB -0.097 29.486 29.700 -0.194 0.000 0.744 1123 E HN 0.473 nan 8.360 nan 0.000 0.451 1124 Q N 0.763 120.410 119.800 -0.255 0.000 2.083 1124 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 1124 Q C 1.860 177.747 176.000 -0.188 0.000 0.969 1124 Q CA 1.618 57.313 55.803 -0.181 0.000 0.838 1124 Q CB 0.065 28.722 28.738 -0.134 0.000 0.900 1124 Q HN 0.110 nan 8.270 nan 0.000 0.436 1125 K N -0.295 119.948 120.400 -0.261 0.000 2.026 1125 K HA -0.222 4.097 4.320 -0.000 0.000 0.208 1125 K C 2.221 178.708 176.600 -0.189 0.000 1.048 1125 K CA 1.619 57.777 56.287 -0.214 0.000 0.929 1125 K CB -0.077 32.260 32.500 -0.272 0.000 0.713 1125 K HN 0.265 nan 8.250 nan 0.000 0.439 1126 Q N 0.156 119.794 119.800 -0.269 0.000 2.050 1126 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 1126 Q C 1.951 177.874 176.000 -0.129 0.000 0.980 1126 Q CA 1.838 57.523 55.803 -0.197 0.000 0.840 1126 Q CB -0.121 28.465 28.738 -0.254 0.000 0.898 1126 Q HN 0.360 nan 8.270 nan 0.000 0.424 1127 A N 0.506 123.245 122.820 -0.134 0.000 1.883 1127 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 1127 A C 1.840 179.382 177.584 -0.070 0.000 1.186 1127 A CA 1.829 53.810 52.037 -0.093 0.000 0.624 1127 A CB -0.616 18.328 19.000 -0.093 0.000 0.822 1127 A HN 0.504 nan 8.150 nan 0.000 0.444 1128 E N -0.446 119.710 120.200 -0.073 0.000 2.077 1128 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 1128 E C 2.263 178.841 176.600 -0.036 0.000 0.989 1128 E CA 0.959 57.329 56.400 -0.050 0.000 0.800 1128 E CB -0.260 29.410 29.700 -0.049 0.000 0.746 1128 E HN 0.620 nan 8.360 nan 0.000 0.452 1129 A N 0.336 123.131 122.820 -0.041 0.000 1.968 1129 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 1129 A C 1.987 179.561 177.584 -0.016 0.000 1.169 1129 A CA 1.168 53.194 52.037 -0.019 0.000 0.638 1129 A CB -0.696 18.296 19.000 -0.013 0.000 0.812 1129 A HN 0.373 nan 8.150 nan 0.000 0.446 1130 G N -0.388 108.394 108.800 -0.031 0.000 2.179 1130 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.257 1130 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.257 1130 G C -0.112 174.777 174.900 -0.018 0.000 1.010 1130 G CA 0.957 46.041 45.100 -0.025 0.000 0.736 1130 G HN 1.241 nan 8.290 nan 0.000 0.513 1131 E N -1.681 118.507 120.200 -0.020 0.000 2.430 1131 E HA 0.609 4.959 4.350 -0.000 0.000 0.279 1131 E C -0.257 176.324 176.600 -0.033 0.000 1.003 1131 E CA -1.326 55.067 56.400 -0.012 0.000 0.801 1131 E CB 1.004 30.715 29.700 0.018 0.000 1.313 1131 E HN 0.181 nan 8.360 nan 0.000 0.459 1132 K N 2.072 122.443 120.400 -0.050 0.000 2.447 1132 K HA 0.153 4.472 4.320 -0.000 0.000 0.281 1132 K C -0.802 175.732 176.600 -0.110 0.000 1.031 1132 K CA -0.127 56.086 56.287 -0.124 0.000 1.019 1132 K CB 0.316 32.692 32.500 -0.207 0.000 0.918 1132 K HN 0.462 nan 8.250 nan 0.000 0.476 1133 L N 4.536 125.717 121.223 -0.070 0.000 2.352 1133 L HA 0.474 4.814 4.340 -0.000 0.000 0.269 1133 L C -0.435 176.461 176.870 0.044 0.000 1.034 1133 L CA -1.126 53.778 54.840 0.106 0.000 0.806 1133 L CB 0.920 43.126 42.059 0.246 0.000 1.244 1133 L HN 0.553 nan 8.230 nan 0.000 0.447 1134 F N 1.506 121.611 119.950 0.258 0.000 2.443 1134 F HA 0.369 4.895 4.527 -0.001 0.000 0.335 1134 F C 0.002 175.775 175.800 -0.045 0.000 1.104 1134 F CA -0.655 57.415 58.000 0.116 0.000 1.013 1134 F CB 1.659 40.678 39.000 0.032 0.000 1.136 1134 F HN 0.159 nan 8.300 nan 0.000 0.470 1135 L N 5.907 127.003 121.223 -0.212 0.000 2.278 1135 L HA 0.605 4.945 4.340 -0.000 0.000 0.287 1135 L C -0.526 176.167 176.870 -0.295 0.000 1.072 1135 L CA -0.525 53.895 54.840 -0.700 0.000 0.819 1135 L CB 0.579 42.010 42.059 -1.046 0.000 1.176 1135 L HN 0.415 nan 8.230 nan 0.000 0.435 1136 V N 4.058 123.792 119.914 -0.300 0.000 2.667 1136 V HA 0.691 4.811 4.120 -0.000 0.000 0.308 1136 V C -0.989 174.803 176.094 -0.504 0.000 1.048 1136 V CA -0.909 61.157 62.300 -0.389 0.000 0.928 1136 V CB 1.809 33.334 31.823 -0.498 0.000 1.004 1136 V HN 0.772 nan 8.190 nan 0.000 0.444 1137 L N 4.580 125.380 121.223 -0.705 0.000 2.343 1137 L HA 0.707 5.046 4.340 -0.000 0.000 0.278 1137 L C -0.792 175.520 176.870 -0.929 0.000 0.996 1137 L CA -0.221 54.051 54.840 -0.946 0.000 0.831 1137 L CB 1.060 42.412 42.059 -1.177 0.000 1.232 1137 L HN 0.687 nan 8.230 nan 0.000 0.413 1138 F N 3.950 123.539 119.950 -0.602 0.000 2.403 1138 F HA 0.264 4.791 4.527 -0.001 0.000 0.320 1138 F C 0.659 176.127 175.800 -0.553 0.000 1.176 1138 F CA 0.317 58.046 58.000 -0.451 0.000 1.206 1138 F CB 0.496 39.319 39.000 -0.294 0.000 1.235 1138 F HN 0.392 nan 8.300 nan 0.000 0.565 1139 F N 0.209 120.149 119.950 -0.016 0.000 2.663 1139 F HA 0.075 4.602 4.527 -0.001 0.000 0.299 1139 F C 0.743 176.513 175.800 -0.051 0.000 1.143 1139 F CA -0.684 57.270 58.000 -0.077 0.000 1.387 1139 F CB -0.912 38.036 39.000 -0.086 0.000 1.019 1139 F HN 0.291 nan 8.300 nan 0.000 0.523 1140 D N -1.297 119.129 120.400 0.043 0.000 2.360 1140 D HA -0.040 4.600 4.640 -0.000 0.000 0.242 1140 D C 0.871 177.150 176.300 -0.035 0.000 1.184 1140 D CA -0.133 53.850 54.000 -0.029 0.000 0.930 1140 D CB 0.591 41.305 40.800 -0.143 0.000 1.161 1140 D HN -0.048 nan 8.370 nan 0.000 0.447 1141 N N 0.535 119.219 118.700 -0.026 0.000 2.137 1141 N HA -0.186 4.553 4.740 -0.000 0.000 0.190 1141 N C 1.274 176.759 175.510 -0.042 0.000 1.017 1141 N CA 1.341 54.378 53.050 -0.022 0.000 0.859 1141 N CB -0.195 38.285 38.487 -0.012 0.000 1.002 1141 N HN 0.508 nan 8.380 nan 0.000 0.428 1142 K N 0.292 120.656 120.400 -0.059 0.000 2.432 1142 K HA 0.115 4.434 4.320 -0.000 0.000 0.196 1142 K C -0.336 176.204 176.600 -0.099 0.000 1.038 1142 K CA 0.011 56.262 56.287 -0.059 0.000 0.986 1142 K CB 0.253 32.722 32.500 -0.052 0.000 0.782 1142 K HN 0.023 nan 8.250 nan 0.000 0.485 1143 R N 1.460 121.867 120.500 -0.154 0.000 2.974 1143 R HA -0.107 4.233 4.340 -0.000 0.000 0.258 1143 R C -0.877 175.190 176.300 -0.388 0.000 0.892 1143 R CA 0.617 56.538 56.100 -0.298 0.000 0.664 1143 R CB -2.996 27.103 30.300 -0.335 0.000 1.478 1143 R HN 0.140 nan 8.270 nan 0.000 0.498 1144 T N 1.593 116.000 114.554 -0.245 0.000 2.884 1144 T HA 0.309 4.659 4.350 -0.000 0.000 0.298 1144 T C 0.655 175.250 174.700 -0.176 0.000 0.998 1144 T CA -0.068 61.954 62.100 -0.129 0.000 1.124 1144 T CB 0.562 69.386 68.868 -0.074 0.000 0.931 1144 T HN 0.304 nan 8.240 nan 0.000 0.531 1145 W N 1.830 123.130 121.300 0.001 0.000 2.449 1145 W HA 0.593 5.253 4.660 -0.001 0.000 0.331 1145 W C 0.310 176.811 176.519 -0.030 0.000 1.119 1145 W CA -0.560 56.737 57.345 -0.081 0.000 1.240 1145 W CB 1.013 30.401 29.460 -0.120 0.000 1.251 1145 W HN 0.416 nan 8.180 nan 0.000 0.576 1146 Q N 1.770 121.646 119.800 0.126 0.000 2.352 1146 Q HA 0.304 4.644 4.340 -0.000 0.000 0.270 1146 Q C -2.052 173.937 176.000 -0.018 0.000 1.006 1146 Q CA -0.769 55.111 55.803 0.129 0.000 0.880 1146 Q CB 0.953 29.845 28.738 0.257 0.000 1.392 1146 Q HN 0.472 nan 8.270 nan 0.000 0.401 1147 W N 4.714 126.090 121.300 0.126 0.000 2.338 1147 W HA 0.690 5.349 4.660 -0.001 0.000 0.307 1147 W C -0.595 175.993 176.519 0.114 0.000 1.167 1147 W CA -0.285 57.123 57.345 0.105 0.000 1.208 1147 W CB 0.861 30.361 29.460 0.067 0.000 1.228 1147 W HN 0.480 nan 8.180 nan 0.000 0.499 1148 L N 5.924 127.353 121.223 0.344 0.000 2.388 1148 L HA 0.551 4.891 4.340 -0.000 0.000 0.264 1148 L C -2.051 175.014 176.870 0.324 0.000 0.998 1148 L CA -2.426 52.578 54.840 0.273 0.000 0.817 1148 L CB 2.578 44.750 42.059 0.189 0.000 1.338 1148 L HN 0.096 nan 8.230 nan 0.000 0.414 1149 P HA 0.152 nan 4.420 nan 0.000 0.276 1149 P C -0.070 177.384 177.300 0.257 0.000 1.252 1149 P CA -0.563 62.694 63.100 0.262 0.000 0.802 1149 P CB 1.188 32.990 31.700 0.170 0.000 1.035 1150 R N 2.090 122.770 120.500 0.299 0.000 2.117 1150 R HA -0.178 4.161 4.340 -0.000 0.000 0.243 1150 R C 1.598 177.923 176.300 0.041 0.000 1.143 1150 R CA 2.341 58.533 56.100 0.154 0.000 0.968 1150 R CB -1.383 29.064 30.300 0.244 0.000 0.863 1150 R HN 0.557 nan 8.270 nan 0.000 0.444 1151 D N -0.795 119.653 120.400 0.080 0.000 2.371 1151 D HA -0.124 4.516 4.640 -0.000 0.000 0.221 1151 D C 0.359 176.693 176.300 0.057 0.000 0.986 1151 D CA 0.606 54.641 54.000 0.058 0.000 0.899 1151 D CB 0.069 40.907 40.800 0.063 0.000 0.902 1151 D HN 0.141 nan 8.370 nan 0.000 0.530 1152 K N 0.800 121.241 120.400 0.069 0.000 2.397 1152 K HA 0.168 4.488 4.320 -0.000 0.000 0.202 1152 K C 0.311 176.951 176.600 0.067 0.000 1.022 1152 K CA -0.090 56.247 56.287 0.084 0.000 1.141 1152 K CB 1.518 34.088 32.500 0.116 0.000 0.857 1152 K HN 0.229 nan 8.250 nan 0.000 0.514 1153 V N -1.345 118.572 119.914 0.004 0.000 2.789 1153 V HA 0.678 4.798 4.120 -0.000 0.000 0.311 1153 V C -0.828 175.251 176.094 -0.024 0.000 1.073 1153 V CA -1.388 60.891 62.300 -0.035 0.000 0.921 1153 V CB 2.125 33.835 31.823 -0.189 0.000 1.009 1153 V HN -0.020 nan 8.190 nan 0.000 0.426 1154 L N 4.502 125.758 121.223 0.054 0.000 2.422 1154 L HA 0.857 5.197 4.340 -0.000 0.000 0.264 1154 L C -2.851 174.090 176.870 0.117 0.000 0.984 1154 L CA -1.744 53.147 54.840 0.086 0.000 0.819 1154 L CB 2.834 44.978 42.059 0.142 0.000 1.330 1154 L HN 0.484 nan 8.230 nan 0.000 0.410 1155 P HA 0.145 nan 4.420 nan 0.000 0.266 1155 P C -1.348 176.052 177.300 0.166 0.000 1.195 1155 P CA 0.217 63.356 63.100 0.066 0.000 0.768 1155 P CB 0.506 32.233 31.700 0.045 0.000 0.838 1156 L N 2.049 123.303 121.223 0.051 0.000 2.334 1156 L HA 0.667 5.007 4.340 -0.000 0.000 0.273 1156 L C 0.936 177.831 176.870 0.041 0.000 1.013 1156 L CA -0.027 54.824 54.840 0.019 0.000 0.816 1156 L CB 1.178 42.956 42.059 -0.468 0.000 1.278 1156 L HN 0.669 nan 8.230 nan 0.000 0.431 1157 G N 2.804 111.701 108.800 0.161 0.000 2.143 1157 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.248 1157 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.248 1157 G C 0.280 175.235 174.900 0.091 0.000 0.991 1157 G CA 0.378 45.542 45.100 0.108 0.000 0.689 1157 G HN 0.543 nan 8.290 nan 0.000 0.522 1158 V N -0.676 119.305 119.914 0.111 0.000 2.672 1158 V HA 0.355 4.475 4.120 -0.000 0.000 0.242 1158 V C 0.914 177.056 176.094 0.080 0.000 1.059 1158 V CA 1.844 64.190 62.300 0.077 0.000 1.081 1158 V CB 0.884 32.746 31.823 0.065 0.000 0.752 1158 V HN 0.433 nan 8.190 nan 0.000 0.472 1159 E N 0.005 120.268 120.200 0.104 0.000 2.216 1159 E HA 0.235 4.584 4.350 -0.000 0.000 0.260 1159 E C 0.232 176.891 176.600 0.099 0.000 0.880 1159 E CA -0.316 56.134 56.400 0.083 0.000 0.765 1159 E CB 1.425 31.162 29.700 0.061 0.000 1.174 1159 E HN 0.092 nan 8.360 nan 0.000 0.417 1160 D N 2.349 122.799 120.400 0.082 0.000 2.133 1160 D HA -0.166 4.473 4.640 -0.000 0.000 0.195 1160 D C 0.963 177.284 176.300 0.036 0.000 0.997 1160 D CA 2.001 56.046 54.000 0.076 0.000 0.840 1160 D CB 0.339 41.172 40.800 0.055 0.000 0.947 1160 D HN 0.592 nan 8.370 nan 0.000 0.452 1161 T N -0.561 114.004 114.554 0.019 0.000 2.746 1161 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 1161 T C 2.124 176.803 174.700 -0.035 0.000 1.039 1161 T CA 1.067 63.160 62.100 -0.012 0.000 1.142 1161 T CB -0.321 68.542 68.868 -0.008 0.000 0.866 1161 T HN -0.015 nan 8.240 nan 0.000 0.444 1162 V N 1.986 121.893 119.914 -0.012 0.000 2.261 1162 V HA -0.179 3.940 4.120 -0.000 0.000 0.246 1162 V C 2.384 178.414 176.094 -0.106 0.000 1.047 1162 V CA 1.854 64.126 62.300 -0.047 0.000 1.015 1162 V CB -0.569 31.264 31.823 0.016 0.000 0.642 1162 V HN 0.403 nan 8.190 nan 0.000 0.446 1163 D N -0.049 120.379 120.400 0.046 0.000 2.117 1163 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 1163 D C 2.256 178.464 176.300 -0.154 0.000 0.987 1163 D CA 1.263 55.346 54.000 0.138 0.000 0.829 1163 D CB -0.250 40.736 40.800 0.310 0.000 0.961 1163 D HN 0.420 nan 8.370 nan 0.000 0.460 1164 K N 0.130 120.443 120.400 -0.144 0.000 2.057 1164 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 1164 K C 2.303 178.785 176.600 -0.196 0.000 1.049 1164 K CA 0.585 56.770 56.287 -0.169 0.000 0.931 1164 K CB -0.133 32.304 32.500 -0.105 0.000 0.714 1164 K HN 0.135 nan 8.250 nan 0.000 0.440 1165 L N 0.957 122.060 121.223 -0.200 0.000 2.056 1165 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 1165 L C 2.326 179.003 176.870 -0.321 0.000 1.078 1165 L CA 0.986 55.698 54.840 -0.214 0.000 0.749 1165 L CB -0.275 41.680 42.059 -0.174 0.000 0.901 1165 L HN 0.078 nan 8.230 nan 0.000 0.433 1166 K N -0.060 120.028 120.400 -0.519 0.000 2.103 1166 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 1166 K C 1.969 178.194 176.600 -0.625 0.000 1.048 1166 K CA 1.499 57.293 56.287 -0.822 0.000 0.930 1166 K CB -0.297 31.065 32.500 -1.896 0.000 0.716 1166 K HN 0.375 nan 8.250 nan 0.000 0.444 1167 M N 0.256 119.586 119.600 -0.450 0.000 2.476 1167 M HA -0.065 4.415 4.480 -0.000 0.000 0.262 1167 M C 1.521 177.715 176.300 -0.176 0.000 1.079 1167 M CA 0.981 56.145 55.300 -0.226 0.000 1.104 1167 M CB -0.103 32.408 32.600 -0.148 0.000 1.409 1167 M HN -0.003 nan 8.290 nan 0.000 0.467 1168 L N -0.860 120.249 121.223 -0.190 0.000 2.611 1168 L HA 0.047 4.386 4.340 -0.000 0.000 0.229 1168 L C 1.796 178.586 176.870 -0.134 0.000 1.137 1168 L CA -0.072 54.686 54.840 -0.136 0.000 0.901 1168 L CB -0.306 41.683 42.059 -0.116 0.000 1.098 1168 L HN 0.258 nan 8.230 nan 0.000 0.456 1169 E N 0.935 121.033 120.200 -0.170 0.000 2.077 1169 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 1169 E C 1.205 177.743 176.600 -0.102 0.000 0.989 1169 E CA 0.830 57.143 56.400 -0.145 0.000 0.800 1169 E CB 0.046 29.640 29.700 -0.177 0.000 0.746 1169 E HN 0.451 nan 8.360 nan 0.000 0.452 1170 G N 0.386 109.126 108.800 -0.101 0.000 2.325 1170 G HA2 0.190 4.150 3.960 -0.000 0.000 0.298 1170 G HA3 0.190 4.150 3.960 -0.000 0.000 0.298 1170 G C -0.312 174.556 174.900 -0.052 0.000 1.134 1170 G CA -0.505 44.555 45.100 -0.067 0.000 0.876 1170 G HN 0.083 nan 8.290 nan 0.000 0.452 1171 R N 2.269 122.744 120.500 -0.041 0.000 4.518 1171 R HA 0.178 4.518 4.340 -0.000 0.000 0.243 1171 R C -0.124 176.162 176.300 -0.024 0.000 1.720 1171 R CA 0.021 56.101 56.100 -0.033 0.000 1.526 1171 R CB 0.161 30.442 30.300 -0.032 0.000 1.425 1171 R HN 0.344 nan 8.270 nan 0.000 0.787 1172 K N -0.622 119.767 120.400 -0.019 0.000 2.422 1172 K HA 0.145 4.465 4.320 -0.000 0.000 0.251 1172 K C 0.660 177.259 176.600 -0.002 0.000 0.933 1172 K CA -0.429 55.852 56.287 -0.009 0.000 0.798 1172 K CB 2.273 34.771 32.500 -0.004 0.000 1.238 1172 K HN -0.169 nan 8.250 nan 0.000 0.428 1173 T N 0.038 114.593 114.554 0.001 0.000 2.867 1173 T HA -0.128 4.221 4.350 -0.000 0.000 0.268 1173 T C 1.727 176.438 174.700 0.019 0.000 1.057 1173 T CA 2.303 64.406 62.100 0.006 0.000 1.136 1173 T CB -0.042 68.829 68.868 0.004 0.000 0.874 1173 T HN 0.696 nan 8.240 nan 0.000 0.466 1174 S N 0.917 116.631 115.700 0.023 0.000 2.368 1174 S HA -0.055 4.415 4.470 -0.000 0.000 0.225 1174 S C 1.987 176.625 174.600 0.063 0.000 1.030 1174 S CA 1.258 59.481 58.200 0.038 0.000 0.999 1174 S CB -0.749 62.470 63.200 0.031 0.000 0.844 1174 S HN 0.604 nan 8.310 nan 0.000 0.459 1175 I N 1.863 122.468 120.570 0.058 0.000 2.142 1175 I HA -0.169 4.001 4.170 -0.000 0.000 0.240 1175 I C 3.095 179.250 176.117 0.063 0.000 1.078 1175 I CA 1.441 62.791 61.300 0.083 0.000 1.343 1175 I CB -0.319 37.706 38.000 0.041 0.000 1.046 1175 I HN 0.216 nan 8.210 nan 0.000 0.405 1176 R N 0.684 121.198 120.500 0.023 0.000 2.120 1176 R HA -0.157 4.182 4.340 -0.000 0.000 0.234 1176 R C 2.281 178.607 176.300 0.043 0.000 1.123 1176 R CA 1.212 57.318 56.100 0.011 0.000 0.975 1176 R CB -0.206 30.087 30.300 -0.011 0.000 0.866 1176 R HN 0.369 nan 8.270 nan 0.000 0.446 1177 K N -0.248 120.185 120.400 0.054 0.000 2.062 1177 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 1177 K C 2.280 178.939 176.600 0.099 0.000 1.051 1177 K CA 1.257 57.582 56.287 0.064 0.000 0.941 1177 K CB -0.124 32.406 32.500 0.050 0.000 0.719 1177 K HN 0.005 nan 8.250 nan 0.000 0.440 1178 S N 0.685 116.465 115.700 0.133 0.000 2.355 1178 S HA -0.104 4.365 4.470 -0.000 0.000 0.222 1178 S C 2.010 176.780 174.600 0.284 0.000 1.031 1178 S CA 1.052 59.370 58.200 0.196 0.000 0.993 1178 S CB -0.132 63.213 63.200 0.241 0.000 0.859 1178 S HN 0.059 nan 8.310 nan 0.000 0.453 1179 V N 1.722 121.803 119.914 0.280 0.000 2.407 1179 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 1179 V C 2.681 178.921 176.094 0.244 0.000 1.055 1179 V CA 2.144 64.605 62.300 0.269 0.000 1.049 1179 V CB -0.934 30.930 31.823 0.067 0.000 0.662 1179 V HN 0.491 nan 8.190 nan 0.000 0.455 1180 Q N 0.274 120.173 119.800 0.166 0.000 2.079 1180 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 1180 Q C 2.098 178.194 176.000 0.161 0.000 0.974 1180 Q CA 2.084 57.977 55.803 0.150 0.000 0.840 1180 Q CB -0.535 28.256 28.738 0.089 0.000 0.898 1180 Q HN 0.447 nan 8.270 nan 0.000 0.430 1181 V N 0.815 120.808 119.914 0.132 0.000 2.287 1181 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 1181 V C 2.302 178.450 176.094 0.089 0.000 1.053 1181 V CA 1.940 64.299 62.300 0.097 0.000 1.027 1181 V CB -1.366 30.508 31.823 0.085 0.000 0.646 1181 V HN 0.533 nan 8.190 nan 0.000 0.447 1182 A N -1.227 121.681 122.820 0.147 0.000 1.933 1182 A HA -0.271 4.048 4.320 -0.000 0.000 0.218 1182 A C 2.160 179.730 177.584 -0.023 0.000 1.175 1182 A CA 2.085 54.200 52.037 0.130 0.000 0.628 1182 A CB -0.758 18.417 19.000 0.292 0.000 0.814 1182 A HN 0.640 nan 8.150 nan 0.000 0.444 1183 Y N 1.060 121.318 120.300 -0.070 0.000 2.200 1183 Y HA -0.191 4.359 4.550 -0.000 0.000 0.290 1183 Y C 1.887 177.672 175.900 -0.192 0.000 1.137 1183 Y CA 1.868 59.872 58.100 -0.161 0.000 1.163 1183 Y CB -0.131 38.316 38.460 -0.021 0.000 0.988 1183 Y HN 0.350 nan 8.280 nan 0.000 0.518 1184 D N -0.126 120.259 120.400 -0.026 0.000 2.123 1184 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 1184 D C 2.224 178.384 176.300 -0.234 0.000 0.992 1184 D CA 1.506 55.447 54.000 -0.099 0.000 0.833 1184 D CB -0.266 40.533 40.800 -0.003 0.000 0.954 1184 D HN 0.403 nan 8.370 nan 0.000 0.455 1185 R N 0.569 120.905 120.500 -0.274 0.000 2.081 1185 R HA -0.012 4.327 4.340 -0.000 0.000 0.235 1185 R C 2.318 178.141 176.300 -0.795 0.000 1.131 1185 R CA 1.174 57.041 56.100 -0.387 0.000 0.960 1185 R CB -0.283 29.863 30.300 -0.257 0.000 0.856 1185 R HN 0.104 nan 8.270 nan 0.000 0.436 1186 A N 1.086 123.219 122.820 -1.146 0.000 1.933 1186 A HA -0.154 4.165 4.320 -0.000 0.000 0.218 1186 A C 2.122 179.327 177.584 -0.632 0.000 1.175 1186 A CA 1.253 52.562 52.037 -1.213 0.000 0.628 1186 A CB -0.284 18.098 19.000 -1.030 0.000 0.814 1186 A HN 0.108 nan 8.150 nan 0.000 0.444 1187 M N -0.476 118.772 119.600 -0.587 0.000 2.159 1187 M HA -0.053 4.426 4.480 -0.000 0.000 0.263 1187 M C 2.125 178.297 176.300 -0.214 0.000 1.063 1187 M CA 1.184 56.251 55.300 -0.388 0.000 1.110 1187 M CB -1.200 31.188 32.600 -0.354 0.000 1.374 1187 M HN 0.435 nan 8.290 nan 0.000 0.411 1188 I N -0.978 119.477 120.570 -0.191 0.000 2.226 1188 I HA -0.346 3.823 4.170 -0.000 0.000 0.245 1188 I C 2.543 178.633 176.117 -0.045 0.000 1.100 1188 I CA 1.515 62.758 61.300 -0.096 0.000 1.374 1188 I CB -0.607 37.349 38.000 -0.073 0.000 1.057 1188 I HN 0.332 nan 8.210 nan 0.000 0.413 1189 H N 0.705 119.687 119.070 -0.146 0.000 2.319 1189 H HA -0.228 4.328 4.556 -0.000 0.000 0.299 1189 H C 1.960 177.275 175.328 -0.020 0.000 1.092 1189 H CA 1.955 57.969 56.048 -0.057 0.000 1.302 1189 H CB 0.012 29.722 29.762 -0.088 0.000 1.373 1189 H HN 0.159 nan 8.280 nan 0.000 0.497 1190 L N -0.337 120.870 121.223 -0.027 0.000 1.961 1190 L HA 0.001 4.340 4.340 -0.000 0.000 0.209 1190 L C 1.537 178.380 176.870 -0.046 0.000 1.075 1190 L CA 1.735 56.553 54.840 -0.036 0.000 0.749 1190 L CB -0.864 41.151 42.059 -0.072 0.000 0.890 1190 L HN 0.305 nan 8.230 nan 0.000 0.433 1191 S N 0.000 115.663 115.700 -0.062 0.000 2.498 1191 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1191 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 1191 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 1191 S HN 0.000 nan 8.310 nan 0.000 0.517