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 3khf_1_A DATA FIRST_RESID 948 DATA SEQUENCE RPPIVIHSXG KKYGFSLRAI RVYMGDSDVY TVHHVVWSVE DGSPAQEAGL DATA SEQUENCE RAGDLITHIN GESVLGLVHM DVVELLLKSG NKISLRTTAL ENTETSV 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 948 R HA 0.000 nan 4.340 nan 0.000 0.208 948 R C 0.000 176.277 176.300 -0.038 0.000 0.893 948 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 948 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 949 P HA 0.519 nan 4.420 nan 0.000 0.274 949 P C -2.530 174.744 177.300 -0.043 0.000 1.237 949 P CA -0.981 62.096 63.100 -0.039 0.000 0.793 949 P CB 0.477 32.159 31.700 -0.030 0.000 0.977 950 P HA 0.270 nan 4.420 nan 0.000 0.275 950 P C -0.132 177.141 177.300 -0.044 0.000 1.228 950 P CA -0.193 62.878 63.100 -0.050 0.000 0.786 950 P CB 0.771 32.439 31.700 -0.053 0.000 0.927 951 I N 1.684 122.222 120.570 -0.053 0.000 2.471 951 I HA 0.088 4.278 4.170 0.034 0.000 0.286 951 I C 0.215 176.299 176.117 -0.055 0.000 1.079 951 I CA -0.412 60.855 61.300 -0.056 0.000 1.398 951 I CB 0.722 38.674 38.000 -0.080 0.000 1.403 951 I HN 0.004 nan 8.210 nan 0.000 0.530 952 V N 8.249 128.143 119.914 -0.033 0.000 2.334 952 V HA 0.390 4.531 4.120 0.034 0.000 0.281 952 V C 0.202 176.297 176.094 0.002 0.000 1.016 952 V CA -0.418 61.868 62.300 -0.022 0.000 0.832 952 V CB 1.237 33.058 31.823 -0.004 0.000 0.999 952 V HN 0.476 nan 8.190 nan 0.000 0.439 953 I N 4.125 124.688 120.570 -0.012 0.000 2.428 953 I HA 0.422 4.613 4.170 0.034 0.000 0.296 953 I C -0.200 175.986 176.117 0.115 0.000 0.985 953 I CA -0.429 60.900 61.300 0.048 0.000 1.260 953 I CB 1.167 39.172 38.000 0.009 0.000 1.389 953 I HN 0.640 nan 8.210 nan 0.000 0.484 954 H N 4.397 123.525 119.070 0.096 0.000 2.708 954 H HA 0.372 4.947 4.556 0.031 0.000 0.320 954 H C -0.218 175.190 175.328 0.133 0.000 0.991 954 H CA -0.540 55.574 56.048 0.110 0.000 1.243 954 H CB 1.135 30.937 29.762 0.067 0.000 1.446 954 H HN 0.717 nan 8.280 nan 0.000 0.502 958 K N 0.354 120.701 120.400 -0.090 0.000 2.246 958 K HA 0.876 5.216 4.320 0.034 0.000 0.239 958 K C 0.213 176.665 176.600 -0.247 0.000 1.089 958 K CA -0.860 55.355 56.287 -0.121 0.000 0.892 958 K CB 0.464 32.928 32.500 -0.060 0.000 1.334 958 K HN 0.060 nan 8.250 nan 0.000 0.507 959 K N 0.705 120.982 120.400 -0.206 0.000 2.518 959 K HA 0.063 4.403 4.320 0.034 0.000 0.276 959 K C 0.903 177.368 176.600 -0.226 0.000 0.974 959 K CA 0.409 56.540 56.287 -0.261 0.000 0.986 959 K CB -0.102 32.322 32.500 -0.127 0.000 0.901 959 K HN 0.640 nan 8.250 nan 0.000 0.497 960 Y N 0.134 120.448 120.300 0.023 0.000 2.293 960 Y HA -0.042 4.523 4.550 0.026 0.000 0.291 960 Y C 1.639 177.643 175.900 0.174 0.000 1.137 960 Y CA 1.330 59.508 58.100 0.130 0.000 1.202 960 Y CB -0.092 38.522 38.460 0.255 0.000 0.990 960 Y HN 0.894 nan 8.280 nan 0.000 0.537 961 G N -0.173 108.761 108.800 0.223 0.000 2.215 961 G HA2 -0.193 3.787 3.960 0.034 0.000 0.198 961 G HA3 -0.193 3.787 3.960 0.034 0.000 0.198 961 G C -0.313 174.775 174.900 0.312 0.000 1.047 961 G CA -0.075 45.145 45.100 0.200 0.000 0.747 961 G HN 0.452 nan 8.290 nan 0.000 0.495 962 F N -0.661 119.368 119.950 0.132 0.000 2.643 962 F HA 0.895 5.433 4.527 0.018 0.000 0.314 962 F C -0.078 175.802 175.800 0.133 0.000 1.096 962 F CA -0.959 57.115 58.000 0.123 0.000 0.953 962 F CB 1.271 40.341 39.000 0.115 0.000 1.345 962 F HN 0.588 nan 8.300 nan 0.000 0.468 963 S N 2.419 118.302 115.700 0.306 0.000 2.607 963 S HA 0.912 5.402 4.470 0.034 0.000 0.303 963 S C -1.025 173.810 174.600 0.392 0.000 1.086 963 S CA -0.652 57.670 58.200 0.205 0.000 0.995 963 S CB 1.846 65.157 63.200 0.184 0.000 1.084 963 S HN 1.361 nan 8.310 nan 0.000 0.507 964 L N -0.661 120.752 121.223 0.316 0.000 2.424 964 L HA 0.785 5.145 4.340 0.034 0.000 0.258 964 L C -1.072 175.967 176.870 0.282 0.000 0.995 964 L CA -1.240 53.844 54.840 0.406 0.000 0.821 964 L CB 1.996 44.339 42.059 0.474 0.000 1.383 964 L HN 0.707 nan 8.230 nan 0.000 0.410 965 R N 1.407 122.052 120.500 0.242 0.000 2.711 965 R HA 0.795 5.156 4.340 0.034 0.000 0.284 965 R C -0.767 175.570 176.300 0.060 0.000 0.968 965 R CA -0.723 55.348 56.100 -0.048 0.000 0.924 965 R CB 2.191 32.233 30.300 -0.429 0.000 1.162 965 R HN 0.857 nan 8.270 nan 0.000 0.465 966 A N 3.880 126.637 122.820 -0.106 0.000 2.260 966 A HA 0.376 4.717 4.320 0.034 0.000 0.312 966 A C -0.214 177.291 177.584 -0.130 0.000 1.321 966 A CA -0.560 51.440 52.037 -0.062 0.000 0.928 966 A CB 0.229 19.245 19.000 0.026 0.000 1.158 966 A HN 0.446 nan 8.150 nan 0.000 0.542 967 I N 2.707 123.230 120.570 -0.079 0.000 2.315 967 I HA 0.244 4.434 4.170 0.034 0.000 0.291 967 I C 0.568 176.629 176.117 -0.093 0.000 1.006 967 I CA -0.209 61.052 61.300 -0.065 0.000 1.265 967 I CB 0.995 39.009 38.000 0.023 0.000 1.387 967 I HN 0.656 nan 8.210 nan 0.000 0.475 968 R N 4.744 125.133 120.500 -0.185 0.000 2.291 968 R HA 0.333 4.693 4.340 0.034 0.000 0.333 968 R C -0.642 175.499 176.300 -0.265 0.000 1.082 968 R CA -0.286 55.597 56.100 -0.362 0.000 0.948 968 R CB 0.656 30.477 30.300 -0.799 0.000 1.009 968 R HN 0.346 nan 8.270 nan 0.000 0.460 969 V N 5.981 125.800 119.914 -0.159 0.000 2.334 969 V HA 0.162 4.302 4.120 0.034 0.000 0.267 969 V C -0.309 175.733 176.094 -0.087 0.000 1.040 969 V CA -0.570 61.664 62.300 -0.109 0.000 0.866 969 V CB 0.035 31.705 31.823 -0.255 0.000 1.019 969 V HN 0.557 nan 8.190 nan 0.000 0.468 970 Y N 3.187 123.522 120.300 0.058 0.000 2.300 970 Y HA 0.480 5.049 4.550 0.033 0.000 0.328 970 Y C 1.167 177.094 175.900 0.045 0.000 1.270 970 Y CA 0.005 58.155 58.100 0.083 0.000 1.352 970 Y CB 1.365 39.862 38.460 0.062 0.000 1.286 970 Y HN 0.558 nan 8.280 nan 0.000 0.536 971 M N 0.524 120.240 119.600 0.193 0.000 2.308 971 M HA 0.539 5.040 4.480 0.034 0.000 0.269 971 M C 0.638 176.998 176.300 0.099 0.000 1.040 971 M CA 1.180 56.547 55.300 0.113 0.000 1.024 971 M CB -0.386 32.261 32.600 0.078 0.000 1.465 971 M HN 0.857 nan 8.290 nan 0.000 0.517 972 G N -1.542 107.333 108.800 0.126 0.000 2.677 972 G HA2 0.464 4.445 3.960 0.034 0.000 0.283 972 G HA3 0.464 4.445 3.960 0.034 0.000 0.283 972 G C -1.195 173.744 174.900 0.065 0.000 1.221 972 G CA 0.472 45.618 45.100 0.077 0.000 0.851 972 G HN 0.073 nan 8.290 nan 0.000 0.504 973 D N 0.495 120.916 120.400 0.034 0.000 2.349 973 D HA 0.260 4.920 4.640 0.034 0.000 0.214 973 D C 0.910 177.221 176.300 0.019 0.000 1.063 973 D CA 0.333 54.332 54.000 -0.002 0.000 0.847 973 D CB 0.610 41.403 40.800 -0.010 0.000 0.933 973 D HN 0.140 nan 8.370 nan 0.000 0.513 974 S N 0.270 116.015 115.700 0.076 0.000 2.672 974 S HA 0.113 4.603 4.470 0.034 0.000 0.276 974 S C 0.181 174.902 174.600 0.203 0.000 1.207 974 S CA -0.659 57.601 58.200 0.100 0.000 1.002 974 S CB 1.704 64.954 63.200 0.084 0.000 0.998 974 S HN -0.027 nan 8.310 nan 0.000 0.542 975 D N 1.990 122.508 120.400 0.198 0.000 2.608 975 D HA 0.321 4.981 4.640 0.034 0.000 0.224 975 D C -1.257 175.198 176.300 0.259 0.000 1.123 975 D CA 0.038 54.236 54.000 0.330 0.000 1.030 975 D CB -0.558 40.379 40.800 0.227 0.000 1.093 975 D HN 0.118 nan 8.370 nan 0.000 0.497 976 V N 3.831 123.916 119.914 0.285 0.000 2.668 976 V HA 0.502 4.642 4.120 0.034 0.000 0.304 976 V C -0.908 175.175 176.094 -0.020 0.000 1.071 976 V CA -0.914 61.389 62.300 0.005 0.000 0.894 976 V CB 1.494 33.335 31.823 0.030 0.000 1.008 976 V HN 0.264 nan 8.190 nan 0.000 0.425 977 Y N 0.842 121.038 120.300 -0.174 0.000 2.624 977 Y HA 0.781 5.352 4.550 0.034 0.000 0.334 977 Y C -0.566 175.247 175.900 -0.145 0.000 1.155 977 Y CA -1.098 56.819 58.100 -0.304 0.000 1.046 977 Y CB 1.562 39.593 38.460 -0.714 0.000 1.316 977 Y HN 0.344 nan 8.280 nan 0.000 0.457 978 T N 2.498 117.114 114.554 0.104 0.000 2.771 978 T HA 0.500 4.870 4.350 0.034 0.000 0.281 978 T C -0.559 174.285 174.700 0.239 0.000 0.982 978 T CA -0.676 61.498 62.100 0.124 0.000 0.978 978 T CB 1.199 70.145 68.868 0.131 0.000 0.930 978 T HN 0.589 nan 8.240 nan 0.000 0.447 979 V N 4.842 124.841 119.914 0.141 0.000 2.508 979 V HA 0.226 4.366 4.120 0.034 0.000 0.281 979 V C -0.152 175.847 176.094 -0.158 0.000 1.041 979 V CA -0.298 62.031 62.300 0.049 0.000 1.016 979 V CB -0.061 31.788 31.823 0.043 0.000 0.984 979 V HN 0.811 nan 8.190 nan 0.000 0.478 980 H N 3.034 121.924 119.070 -0.301 0.000 2.489 980 H HA 0.538 5.113 4.556 0.032 0.000 0.343 980 H C -0.332 174.747 175.328 -0.416 0.000 1.086 980 H CA -0.578 55.301 56.048 -0.281 0.000 1.198 980 H CB 1.010 30.724 29.762 -0.081 0.000 1.490 980 H HN 0.642 nan 8.280 nan 0.000 0.504 981 H N 2.732 121.909 119.070 0.179 0.000 2.597 981 H HA 0.348 4.923 4.556 0.031 0.000 0.303 981 H C -0.624 174.832 175.328 0.213 0.000 1.057 981 H CA -0.488 55.676 56.048 0.194 0.000 1.261 981 H CB 0.804 30.655 29.762 0.149 0.000 1.397 981 H HN 0.239 nan 8.280 nan 0.000 0.461 982 V N 4.324 124.438 119.914 0.333 0.000 2.487 982 V HA 0.104 4.244 4.120 0.034 0.000 0.298 982 V C 0.438 176.769 176.094 0.395 0.000 1.028 982 V CA -0.944 61.546 62.300 0.318 0.000 0.860 982 V CB 2.255 34.287 31.823 0.347 0.000 0.991 982 V HN 0.459 nan 8.190 nan 0.000 0.427 983 V N 4.628 124.692 119.914 0.249 0.000 2.529 983 V HA 0.027 4.167 4.120 0.034 0.000 0.292 983 V C 0.682 176.915 176.094 0.231 0.000 1.028 983 V CA 0.452 62.912 62.300 0.266 0.000 1.074 983 V CB 0.652 32.516 31.823 0.068 0.000 0.958 983 V HN 1.010 nan 8.190 nan 0.000 0.481 984 W N 3.309 124.696 121.300 0.145 0.000 2.808 984 W HA 0.182 4.864 4.660 0.036 0.000 0.266 984 W C 0.713 177.287 176.519 0.091 0.000 1.247 984 W CA 0.748 58.151 57.345 0.096 0.000 1.440 984 W CB 0.772 30.280 29.460 0.081 0.000 1.040 984 W HN 0.737 nan 8.180 nan 0.000 0.606 985 S N -0.469 115.398 115.700 0.278 0.000 2.547 985 S HA 0.584 5.074 4.470 0.034 0.000 0.270 985 S C -1.385 173.343 174.600 0.213 0.000 1.150 985 S CA -0.809 57.508 58.200 0.194 0.000 0.850 985 S CB 2.394 65.716 63.200 0.204 0.000 1.118 985 S HN -0.236 nan 8.310 nan 0.000 0.461 986 V N 1.612 121.617 119.914 0.152 0.000 2.638 986 V HA 0.529 4.669 4.120 0.034 0.000 0.306 986 V C -0.132 176.038 176.094 0.126 0.000 1.052 986 V CA -0.660 61.739 62.300 0.165 0.000 0.885 986 V CB 1.632 33.515 31.823 0.101 0.000 0.999 986 V HN 1.036 nan 8.190 nan 0.000 0.424 987 E N 2.768 123.050 120.200 0.137 0.000 2.338 987 E HA 0.142 4.512 4.350 0.034 0.000 0.272 987 E C -0.715 175.932 176.600 0.080 0.000 1.029 987 E CA -0.693 55.767 56.400 0.099 0.000 0.872 987 E CB 0.743 30.502 29.700 0.097 0.000 1.015 987 E HN 0.646 nan 8.360 nan 0.000 0.417 988 D N 2.953 123.389 120.400 0.060 0.000 2.455 988 D HA 0.130 4.790 4.640 0.034 0.000 0.241 988 D C 0.915 177.244 176.300 0.048 0.000 1.138 988 D CA 1.378 55.407 54.000 0.048 0.000 0.877 988 D CB 0.999 41.821 40.800 0.037 0.000 1.187 988 D HN 0.797 nan 8.370 nan 0.000 0.451 989 G N 1.751 110.577 108.800 0.045 0.000 2.155 989 G HA2 -0.273 3.707 3.960 0.034 0.000 0.257 989 G HA3 -0.273 3.707 3.960 0.034 0.000 0.257 989 G C 0.479 175.412 174.900 0.054 0.000 0.983 989 G CA 0.713 45.838 45.100 0.042 0.000 0.676 989 G HN 0.729 nan 8.290 nan 0.000 0.528 990 S N -0.584 115.159 115.700 0.071 0.000 2.669 990 S HA 0.700 5.190 4.470 0.034 0.000 0.270 990 S C -0.865 173.800 174.600 0.108 0.000 1.225 990 S CA -0.787 57.469 58.200 0.094 0.000 0.991 990 S CB 2.374 65.648 63.200 0.124 0.000 0.987 990 S HN -0.058 nan 8.310 nan 0.000 0.552 991 P HA -0.051 nan 4.420 nan 0.000 0.216 991 P C 1.499 178.891 177.300 0.155 0.000 1.150 991 P CA 1.910 65.105 63.100 0.159 0.000 0.837 991 P CB -0.234 31.600 31.700 0.223 0.000 0.786 992 A N -0.415 122.522 122.820 0.195 0.000 1.898 992 A HA -0.251 4.090 4.320 0.034 0.000 0.216 992 A C 2.408 180.029 177.584 0.063 0.000 1.181 992 A CA 1.602 53.722 52.037 0.138 0.000 0.620 992 A CB -1.413 17.737 19.000 0.250 0.000 0.819 992 A HN 0.162 nan 8.150 nan 0.000 0.442 993 Q N -0.316 119.532 119.800 0.081 0.000 2.050 993 Q HA -0.228 4.132 4.340 0.034 0.000 0.202 993 Q C 1.924 177.944 176.000 0.034 0.000 0.980 993 Q CA 1.839 57.671 55.803 0.048 0.000 0.840 993 Q CB -0.177 28.594 28.738 0.055 0.000 0.898 993 Q HN 0.779 nan 8.270 nan 0.000 0.424 994 E N -0.209 120.019 120.200 0.046 0.000 2.118 994 E HA -0.195 4.175 4.350 0.034 0.000 0.195 994 E C 1.678 178.294 176.600 0.026 0.000 0.992 994 E CA 0.987 57.408 56.400 0.036 0.000 0.804 994 E CB -0.088 29.640 29.700 0.046 0.000 0.741 994 E HN 0.439 nan 8.360 nan 0.000 0.458 995 A N -0.020 122.816 122.820 0.028 0.000 2.169 995 A HA 0.207 4.547 4.320 0.034 0.000 0.212 995 A C 1.763 179.340 177.584 -0.012 0.000 1.153 995 A CA 0.959 53.003 52.037 0.011 0.000 0.756 995 A CB -0.073 18.934 19.000 0.012 0.000 0.813 995 A HN 0.354 nan 8.150 nan 0.000 0.471 996 G N -1.837 106.954 108.800 -0.016 0.000 2.144 996 G HA2 -0.139 3.841 3.960 0.034 0.000 0.218 996 G HA3 -0.139 3.841 3.960 0.034 0.000 0.218 996 G C 0.019 174.886 174.900 -0.054 0.000 0.988 996 G CA 0.080 45.163 45.100 -0.029 0.000 0.659 996 G HN 0.730 nan 8.290 nan 0.000 0.522 997 L N 1.076 122.251 121.223 -0.080 0.000 2.456 997 L HA 0.679 5.040 4.340 0.034 0.000 0.272 997 L C 0.734 177.547 176.870 -0.095 0.000 1.189 997 L CA 0.293 55.051 54.840 -0.136 0.000 0.846 997 L CB 0.356 42.262 42.059 -0.255 0.000 1.111 997 L HN 0.313 nan 8.230 nan 0.000 0.475 998 R N 3.634 124.076 120.500 -0.097 0.000 2.686 998 R HA 0.688 5.048 4.340 0.034 0.000 0.283 998 R C -0.708 175.548 176.300 -0.073 0.000 0.978 998 R CA -0.860 55.200 56.100 -0.067 0.000 0.897 998 R CB 1.578 31.842 30.300 -0.060 0.000 1.192 998 R HN 0.828 nan 8.270 nan 0.000 0.457 999 A N 0.902 123.685 122.820 -0.061 0.000 2.567 999 A HA 0.356 4.696 4.320 0.034 0.000 0.240 999 A C 1.273 178.762 177.584 -0.159 0.000 1.053 999 A CA 1.345 53.320 52.037 -0.103 0.000 0.755 999 A CB -0.464 18.470 19.000 -0.111 0.000 0.978 999 A HN 1.013 nan 8.150 nan 0.000 0.507 1000 G N 1.929 110.596 108.800 -0.222 0.000 2.213 1000 G HA2 -0.179 3.801 3.960 0.034 0.000 0.236 1000 G HA3 -0.179 3.801 3.960 0.034 0.000 0.236 1000 G C -0.102 174.728 174.900 -0.116 0.000 0.991 1000 G CA 0.233 45.199 45.100 -0.225 0.000 0.629 1000 G HN 0.834 nan 8.290 nan 0.000 0.517 1001 D N 0.611 120.965 120.400 -0.076 0.000 2.390 1001 D HA 0.419 5.079 4.640 0.034 0.000 0.249 1001 D C 0.492 176.799 176.300 0.012 0.000 1.144 1001 D CA -0.177 53.800 54.000 -0.040 0.000 0.880 1001 D CB 1.496 42.258 40.800 -0.064 0.000 1.182 1001 D HN 0.301 nan 8.370 nan 0.000 0.451 1002 L N 3.907 125.152 121.223 0.037 0.000 2.313 1002 L HA 0.288 4.649 4.340 0.034 0.000 0.282 1002 L C -0.455 176.463 176.870 0.081 0.000 1.092 1002 L CA -0.103 54.791 54.840 0.090 0.000 0.831 1002 L CB 0.318 42.440 42.059 0.106 0.000 1.159 1002 L HN 0.299 nan 8.230 nan 0.000 0.442 1003 I N 5.234 125.871 120.570 0.113 0.000 2.337 1003 I HA 0.141 4.331 4.170 0.034 0.000 0.291 1003 I C 1.186 177.356 176.117 0.088 0.000 1.046 1003 I CA 0.110 61.463 61.300 0.089 0.000 1.324 1003 I CB 1.097 39.157 38.000 0.100 0.000 1.409 1003 I HN 0.834 nan 8.210 nan 0.000 0.494 1004 T N 1.099 115.701 114.554 0.080 0.000 3.023 1004 T HA 0.162 4.532 4.350 0.034 0.000 0.249 1004 T C 0.378 174.953 174.700 -0.208 0.000 1.050 1004 T CA 0.361 62.459 62.100 -0.003 0.000 1.088 1004 T CB 0.050 68.998 68.868 0.132 0.000 0.946 1004 T HN 0.541 nan 8.240 nan 0.000 0.480 1005 H N -0.504 118.561 119.070 -0.008 0.000 2.894 1005 H HA 0.681 5.256 4.556 0.032 0.000 0.367 1005 H C -1.311 173.997 175.328 -0.033 0.000 1.144 1005 H CA -0.941 55.094 56.048 -0.021 0.000 1.180 1005 H CB 1.663 31.412 29.762 -0.021 0.000 1.758 1005 H HN 0.152 nan 8.280 nan 0.000 0.541 1006 I N 2.329 122.940 120.570 0.069 0.000 2.439 1006 I HA 0.180 4.370 4.170 0.034 0.000 0.285 1006 I C -0.328 175.799 176.117 0.017 0.000 1.021 1006 I CA -0.755 60.554 61.300 0.015 0.000 1.091 1006 I CB 1.273 39.262 38.000 -0.019 0.000 1.242 1006 I HN 0.676 nan 8.210 nan 0.000 0.439 1007 N N 5.114 123.815 118.700 0.001 0.000 2.727 1007 N HA -0.210 4.550 4.740 0.034 0.000 0.249 1007 N C 0.939 176.458 175.510 0.015 0.000 1.048 1007 N CA 1.354 54.402 53.050 -0.002 0.000 0.714 1007 N CB -0.925 37.557 38.487 -0.009 0.000 0.959 1007 N HN 1.185 nan 8.380 nan 0.000 0.544 1008 G N -0.673 108.148 108.800 0.035 0.000 2.205 1008 G HA2 -0.362 3.618 3.960 0.034 0.000 0.261 1008 G HA3 -0.362 3.618 3.960 0.034 0.000 0.261 1008 G C -0.173 174.803 174.900 0.126 0.000 0.980 1008 G CA 0.636 45.763 45.100 0.046 0.000 0.632 1008 G HN 0.683 nan 8.290 nan 0.000 0.533 1009 E N 1.168 121.431 120.200 0.105 0.000 2.200 1009 E HA 0.537 4.907 4.350 0.034 0.000 0.283 1009 E C 0.467 177.086 176.600 0.031 0.000 1.015 1009 E CA -0.039 56.403 56.400 0.070 0.000 0.819 1009 E CB 0.696 30.404 29.700 0.013 0.000 1.081 1009 E HN 0.158 nan 8.360 nan 0.000 0.397 1010 S N 2.947 118.618 115.700 -0.047 0.000 2.537 1010 S HA 0.014 4.504 4.470 0.034 0.000 0.286 1010 S C 0.760 175.236 174.600 -0.206 0.000 1.299 1010 S CA -0.113 57.883 58.200 -0.340 0.000 1.067 1010 S CB 0.581 63.633 63.200 -0.246 0.000 0.864 1010 S HN 0.519 nan 8.310 nan 0.000 0.494 1011 V N 4.272 124.050 119.914 -0.226 0.000 3.477 1011 V HA 0.444 4.584 4.120 0.034 0.000 0.297 1011 V C 0.426 176.502 176.094 -0.031 0.000 1.433 1011 V CA -0.465 61.756 62.300 -0.132 0.000 1.052 1011 V CB -0.162 31.555 31.823 -0.177 0.000 0.895 1011 V HN 0.615 nan 8.190 nan 0.000 0.438 1012 L N 3.099 124.273 121.223 -0.082 0.000 2.540 1012 L HA 0.440 4.800 4.340 0.034 0.000 0.276 1012 L C 1.578 178.413 176.870 -0.058 0.000 1.212 1012 L CA 2.252 57.041 54.840 -0.086 0.000 0.893 1012 L CB -0.154 41.789 42.059 -0.194 0.000 1.138 1012 L HN 0.696 nan 8.230 nan 0.000 0.491 1013 G N 3.541 112.317 108.800 -0.040 0.000 2.225 1013 G HA2 -0.255 3.725 3.960 0.034 0.000 0.254 1013 G HA3 -0.255 3.725 3.960 0.034 0.000 0.254 1013 G C 0.443 175.392 174.900 0.082 0.000 0.988 1013 G CA 0.143 45.240 45.100 -0.005 0.000 0.625 1013 G HN 0.461 nan 8.290 nan 0.000 0.527 1014 L N 1.680 122.996 121.223 0.156 0.000 2.439 1014 L HA 0.465 4.825 4.340 0.034 0.000 0.269 1014 L C 1.728 178.754 176.870 0.260 0.000 1.179 1014 L CA -0.400 54.526 54.840 0.142 0.000 0.828 1014 L CB 0.933 43.013 42.059 0.035 0.000 1.106 1014 L HN 0.313 nan 8.230 nan 0.000 0.467 1015 V N -0.980 119.039 119.914 0.174 0.000 3.051 1015 V HA -0.043 4.097 4.120 0.034 0.000 0.306 1015 V C 1.374 177.631 176.094 0.273 0.000 1.083 1015 V CA -0.243 62.186 62.300 0.216 0.000 1.104 1015 V CB 0.627 32.538 31.823 0.147 0.000 1.027 1015 V HN 0.794 nan 8.190 nan 0.000 0.483 1016 H N 2.596 121.780 119.070 0.191 0.000 2.289 1016 H HA -0.153 4.422 4.556 0.031 0.000 0.294 1016 H C 1.779 177.157 175.328 0.084 0.000 1.095 1016 H CA 3.095 59.249 56.048 0.178 0.000 1.256 1016 H CB 0.031 29.854 29.762 0.101 0.000 1.359 1016 H HN 0.608 nan 8.280 nan 0.000 0.487 1017 M N 0.198 119.800 119.600 0.003 0.000 2.394 1017 M HA -0.084 4.416 4.480 0.034 0.000 0.264 1017 M C 1.231 177.475 176.300 -0.095 0.000 1.073 1017 M CA 0.909 56.143 55.300 -0.111 0.000 1.111 1017 M CB -0.371 32.220 32.600 -0.015 0.000 1.401 1017 M HN 0.307 nan 8.290 nan 0.000 0.448 1018 D N 0.198 120.569 120.400 -0.048 0.000 2.144 1018 D HA -0.089 4.572 4.640 0.034 0.000 0.200 1018 D C 2.218 178.453 176.300 -0.109 0.000 0.978 1018 D CA 0.994 54.960 54.000 -0.057 0.000 0.833 1018 D CB -0.060 40.724 40.800 -0.027 0.000 0.961 1018 D HN 0.131 nan 8.370 nan 0.000 0.470 1019 V N 0.381 120.192 119.914 -0.172 0.000 2.379 1019 V HA -0.164 3.976 4.120 0.034 0.000 0.245 1019 V C 2.591 178.577 176.094 -0.180 0.000 1.044 1019 V CA 0.808 62.965 62.300 -0.239 0.000 1.036 1019 V CB -0.298 31.233 31.823 -0.486 0.000 0.664 1019 V HN 0.053 nan 8.190 nan 0.000 0.453 1020 V N 0.225 119.995 119.914 -0.240 0.000 2.332 1020 V HA -0.334 3.806 4.120 0.034 0.000 0.248 1020 V C 2.473 178.499 176.094 -0.114 0.000 1.055 1020 V CA 2.490 64.664 62.300 -0.210 0.000 1.038 1020 V CB -0.601 31.033 31.823 -0.314 0.000 0.651 1020 V HN 0.701 nan 8.190 nan 0.000 0.450 1021 E N 0.010 120.150 120.200 -0.100 0.000 2.077 1021 E HA -0.218 4.152 4.350 0.034 0.000 0.193 1021 E C 2.251 178.829 176.600 -0.038 0.000 0.989 1021 E CA 1.371 57.736 56.400 -0.059 0.000 0.800 1021 E CB -0.145 29.525 29.700 -0.050 0.000 0.746 1021 E HN 0.585 nan 8.360 nan 0.000 0.452 1022 L N 0.580 121.775 121.223 -0.047 0.000 2.079 1022 L HA -0.221 4.139 4.340 0.034 0.000 0.210 1022 L C 2.596 179.471 176.870 0.009 0.000 1.081 1022 L CA 0.894 55.718 54.840 -0.026 0.000 0.752 1022 L CB -0.339 41.692 42.059 -0.047 0.000 0.896 1022 L HN 0.261 nan 8.230 nan 0.000 0.433 1023 L N -0.825 120.408 121.223 0.016 0.000 2.027 1023 L HA -0.211 4.149 4.340 0.034 0.000 0.206 1023 L C 2.486 179.447 176.870 0.152 0.000 1.074 1023 L CA 1.067 55.971 54.840 0.107 0.000 0.745 1023 L CB -0.433 41.676 42.059 0.084 0.000 0.898 1023 L HN 0.224 nan 8.230 nan 0.000 0.433 1024 L N -0.407 120.843 121.223 0.046 0.000 2.079 1024 L HA -0.232 4.128 4.340 0.034 0.000 0.210 1024 L C 2.567 179.448 176.870 0.018 0.000 1.081 1024 L CA 1.224 56.070 54.840 0.010 0.000 0.752 1024 L CB -0.439 41.604 42.059 -0.026 0.000 0.896 1024 L HN 0.089 nan 8.230 nan 0.000 0.433 1025 K N -0.680 119.735 120.400 0.025 0.000 2.393 1025 K HA 0.109 4.449 4.320 0.034 0.000 0.193 1025 K C 1.041 177.664 176.600 0.038 0.000 1.026 1025 K CA 0.375 56.673 56.287 0.018 0.000 1.064 1025 K CB -0.093 32.410 32.500 0.005 0.000 0.833 1025 K HN 0.562 nan 8.250 nan 0.000 0.521 1026 S N 0.006 115.755 115.700 0.081 0.000 2.589 1026 S HA 0.471 4.961 4.470 0.034 0.000 0.265 1026 S C 1.044 175.713 174.600 0.115 0.000 1.342 1026 S CA -0.424 57.838 58.200 0.103 0.000 1.005 1026 S CB 1.082 64.365 63.200 0.138 0.000 0.909 1026 S HN 0.388 nan 8.310 nan 0.000 0.555 1027 G N 0.051 108.900 108.800 0.082 0.000 2.531 1027 G HA2 0.406 4.386 3.960 0.034 0.000 0.253 1027 G HA3 0.406 4.386 3.960 0.034 0.000 0.253 1027 G C 1.160 176.102 174.900 0.071 0.000 1.439 1027 G CA -0.279 44.849 45.100 0.045 0.000 1.056 1027 G HN 0.929 nan 8.290 nan 0.000 0.555 1028 N N -0.717 117.970 118.700 -0.022 0.000 2.205 1028 N HA -0.044 4.716 4.740 0.034 0.000 0.186 1028 N C 1.113 176.501 175.510 -0.203 0.000 1.015 1028 N CA 1.539 54.538 53.050 -0.085 0.000 0.862 1028 N CB -0.426 37.989 38.487 -0.119 0.000 0.986 1028 N HN 0.523 nan 8.380 nan 0.000 0.429 1029 K N -0.552 119.703 120.400 -0.242 0.000 2.182 1029 K HA 0.715 5.055 4.320 0.034 0.000 0.262 1029 K C -1.171 175.390 176.600 -0.066 0.000 0.957 1029 K CA -0.411 55.756 56.287 -0.200 0.000 0.842 1029 K CB 2.502 34.867 32.500 -0.225 0.000 1.099 1029 K HN 0.379 nan 8.250 nan 0.000 0.438 1030 I N 0.464 120.976 120.570 -0.097 0.000 2.722 1030 I HA 0.239 4.429 4.170 0.034 0.000 0.295 1030 I C -1.286 174.760 176.117 -0.119 0.000 1.161 1030 I CA -0.431 60.784 61.300 -0.142 0.000 1.032 1030 I CB 2.371 40.166 38.000 -0.341 0.000 1.244 1030 I HN 0.502 nan 8.210 nan 0.000 0.421 1031 S N 7.223 122.871 115.700 -0.086 0.000 2.456 1031 S HA 0.634 5.124 4.470 0.034 0.000 0.316 1031 S C -0.757 173.805 174.600 -0.063 0.000 1.089 1031 S CA -0.541 57.620 58.200 -0.066 0.000 1.101 1031 S CB 1.054 64.228 63.200 -0.043 0.000 0.995 1031 S HN 0.360 nan 8.310 nan 0.000 0.468 1032 L N 3.713 124.892 121.223 -0.073 0.000 2.333 1032 L HA 0.545 4.905 4.340 0.034 0.000 0.280 1032 L C 0.157 177.006 176.870 -0.035 0.000 1.004 1032 L CA -0.686 54.119 54.840 -0.058 0.000 0.820 1032 L CB 1.484 43.474 42.059 -0.115 0.000 1.247 1032 L HN 0.390 nan 8.230 nan 0.000 0.416 1033 R N 1.723 122.233 120.500 0.016 0.000 2.297 1033 R HA 0.544 4.904 4.340 0.034 0.000 0.308 1033 R C -0.220 176.109 176.300 0.049 0.000 1.029 1033 R CA -0.303 55.810 56.100 0.023 0.000 0.929 1033 R CB 1.651 31.962 30.300 0.019 0.000 1.046 1033 R HN 0.691 nan 8.270 nan 0.000 0.461 1034 T N -1.568 112.995 114.554 0.015 0.000 2.896 1034 T HA 0.485 4.856 4.350 0.034 0.000 0.297 1034 T C -0.491 174.218 174.700 0.015 0.000 1.108 1034 T CA -0.761 61.346 62.100 0.013 0.000 1.004 1034 T CB 2.342 71.191 68.868 -0.030 0.000 1.159 1034 T HN 0.391 nan 8.240 nan 0.000 0.499 1035 T N 0.033 114.600 114.554 0.021 0.000 2.952 1035 T HA 0.734 5.104 4.350 0.034 0.000 0.305 1035 T C -1.479 173.225 174.700 0.006 0.000 1.064 1035 T CA -0.250 61.859 62.100 0.016 0.000 1.008 1035 T CB 1.083 69.971 68.868 0.034 0.000 1.078 1035 T HN 1.308 nan 8.240 nan 0.000 0.459 1036 A N 4.351 127.167 122.820 -0.007 0.000 2.475 1036 A HA 0.828 5.168 4.320 0.034 0.000 0.301 1036 A C -0.249 177.325 177.584 -0.018 0.000 1.059 1036 A CA -0.726 51.299 52.037 -0.020 0.000 0.710 1036 A CB 1.160 20.138 19.000 -0.036 0.000 1.288 1036 A HN 0.807 nan 8.150 nan 0.000 0.408 1037 L N 0.280 121.490 121.223 -0.022 0.000 2.437 1037 L HA 0.270 4.630 4.340 0.034 0.000 0.199 1037 L C 0.450 177.302 176.870 -0.030 0.000 1.270 1037 L CA -0.549 54.278 54.840 -0.021 0.000 2.819 1037 L CB -0.433 41.614 42.059 -0.019 0.000 2.667 1037 L HN 0.591 nan 8.230 nan 0.000 1.109 1038 E N 2.295 122.474 120.200 -0.035 0.000 2.413 1038 E HA -0.048 4.322 4.350 0.034 0.000 0.263 1038 E C 0.172 176.744 176.600 -0.047 0.000 1.015 1038 E CA 0.027 56.405 56.400 -0.037 0.000 0.916 1038 E CB 0.151 29.828 29.700 -0.037 0.000 0.947 1038 E HN 0.398 nan 8.360 nan 0.000 0.440 1039 N N 0.159 118.835 118.700 -0.041 0.000 2.461 1039 N HA -0.086 4.675 4.740 0.034 0.000 0.188 1039 N C -0.144 175.335 175.510 -0.051 0.000 1.134 1039 N CA 0.092 53.115 53.050 -0.045 0.000 0.878 1039 N CB 0.179 38.645 38.487 -0.034 0.000 0.972 1039 N HN 0.384 nan 8.380 nan 0.000 0.456 1040 T N -3.378 111.144 114.554 -0.052 0.000 2.868 1040 T HA 0.319 4.689 4.350 0.034 0.000 0.306 1040 T C -0.657 174.006 174.700 -0.061 0.000 1.224 1040 T CA -1.090 60.977 62.100 -0.056 0.000 1.012 1040 T CB 2.352 71.197 68.868 -0.038 0.000 1.221 1040 T HN 0.198 nan 8.240 nan 0.000 0.499 1041 E N 1.134 121.293 120.200 -0.068 0.000 2.371 1041 E HA 0.372 4.742 4.350 0.034 0.000 0.257 1041 E C -0.977 175.603 176.600 -0.033 0.000 1.134 1041 E CA -0.406 55.960 56.400 -0.057 0.000 0.919 1041 E CB 0.568 30.230 29.700 -0.064 0.000 1.025 1041 E HN 0.631 nan 8.360 nan 0.000 0.438 1042 T N 1.132 115.673 114.554 -0.023 0.000 2.792 1042 T HA 0.225 4.595 4.350 0.034 0.000 0.280 1042 T C -0.358 174.339 174.700 -0.005 0.000 0.990 1042 T CA -0.594 61.499 62.100 -0.013 0.000 0.960 1042 T CB 1.127 69.989 68.868 -0.011 0.000 0.939 1042 T HN 0.515 nan 8.240 nan 0.000 0.439 1043 S N 3.311 119.010 115.700 -0.002 0.000 2.499 1043 S HA 0.615 5.105 4.470 0.034 0.000 0.275 1043 S C 0.183 174.786 174.600 0.004 0.000 1.257 1043 S CA -0.554 57.648 58.200 0.004 0.000 1.050 1043 S CB -0.134 63.069 63.200 0.004 0.000 0.937 1043 S HN 0.684 nan 8.310 nan 0.000 0.490 1044 V N 0.000 119.918 119.914 0.007 0.000 2.409 1044 V HA 0.000 4.140 4.120 0.034 0.000 0.244 1044 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1044 V CB 0.000 31.826 31.823 0.005 0.000 1.184 1044 V HN 0.000 nan 8.190 nan 0.000 0.556