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_B DATA FIRST_RESID 948 DATA SEQUENCE RPPIVIHSSG 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 0.000 176.279 176.300 -0.035 0.000 0.893 948 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 948 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 949 P HA 0.203 nan 4.420 nan 0.000 0.272 949 P C -2.346 174.929 177.300 -0.042 0.000 1.223 949 P CA -0.995 62.080 63.100 -0.041 0.000 0.784 949 P CB -0.237 31.445 31.700 -0.030 0.000 0.923 950 P HA 0.263 nan 4.420 nan 0.000 0.269 950 P C -0.343 176.939 177.300 -0.030 0.000 1.215 950 P CA 0.057 63.131 63.100 -0.043 0.000 0.780 950 P CB 0.829 32.499 31.700 -0.049 0.000 0.898 951 I N 1.139 121.691 120.570 -0.030 0.000 2.646 951 I HA 0.307 4.499 4.170 0.036 0.000 0.299 951 I C -0.887 175.219 176.117 -0.018 0.000 1.036 951 I CA -1.279 60.009 61.300 -0.019 0.000 1.074 951 I CB 2.190 40.176 38.000 -0.023 0.000 1.258 951 I HN -0.027 nan 8.210 nan 0.000 0.430 952 V N 7.730 127.649 119.914 0.009 0.000 2.394 952 V HA 0.447 4.588 4.120 0.036 0.000 0.282 952 V C -0.089 176.045 176.094 0.067 0.000 1.031 952 V CA -0.347 61.964 62.300 0.017 0.000 0.881 952 V CB 1.330 33.182 31.823 0.047 0.000 0.982 952 V HN 0.419 nan 8.190 nan 0.000 0.451 953 I N 4.510 125.104 120.570 0.040 0.000 2.447 953 I HA 0.433 4.624 4.170 0.036 0.000 0.287 953 I C -0.318 175.931 176.117 0.219 0.000 1.023 953 I CA -0.557 60.832 61.300 0.148 0.000 1.083 953 I CB 1.476 39.543 38.000 0.111 0.000 1.245 953 I HN 0.572 nan 8.210 nan 0.000 0.434 954 H N 4.016 123.218 119.070 0.220 0.000 2.502 954 H HA 0.266 4.843 4.556 0.036 0.000 0.327 954 H C 0.187 175.622 175.328 0.178 0.000 1.099 954 H CA -0.433 55.744 56.048 0.215 0.000 1.323 954 H CB 1.893 31.716 29.762 0.102 0.000 1.450 954 H HN 0.634 nan 8.280 nan 0.000 0.502 955 S N 2.251 117.984 115.700 0.056 0.000 2.584 955 S HA 0.096 4.588 4.470 0.036 0.000 0.270 955 S C 0.466 175.015 174.600 -0.085 0.000 1.346 955 S CA -0.790 57.219 58.200 -0.318 0.000 1.018 955 S CB 1.457 64.167 63.200 -0.817 0.000 0.899 955 S HN 0.523 nan 8.310 nan 0.000 0.542 956 S N 0.931 116.580 115.700 -0.085 0.000 2.596 956 S HA 0.580 5.071 4.470 0.036 0.000 0.318 956 S C 0.732 175.300 174.600 -0.054 0.000 1.097 956 S CA 0.105 58.286 58.200 -0.032 0.000 1.080 956 S CB -0.081 63.122 63.200 0.006 0.000 0.991 956 S HN 2.201 nan 8.310 nan 0.000 0.471 957 G N 2.450 111.223 108.800 -0.045 0.000 2.323 957 G HA2 -0.068 3.913 3.960 0.036 0.000 0.292 957 G HA3 -0.068 3.913 3.960 0.036 0.000 0.292 957 G C 0.733 175.590 174.900 -0.071 0.000 1.040 957 G CA 1.027 46.100 45.100 -0.045 0.000 0.942 957 G HN 2.132 nan 8.290 nan 0.000 0.506 958 K N -2.197 118.137 120.400 -0.110 0.000 3.500 958 K HA -0.221 4.120 4.320 0.036 0.000 0.313 958 K C 0.667 177.137 176.600 -0.217 0.000 1.338 958 K CA 2.495 58.692 56.287 -0.151 0.000 0.963 958 K CB -1.971 30.475 32.500 -0.089 0.000 1.267 958 K HN 1.216 nan 8.250 nan 0.000 0.448 959 K N -0.839 119.428 120.400 -0.222 0.000 2.378 959 K HA 0.578 4.919 4.320 0.036 0.000 0.252 959 K C 0.248 176.703 176.600 -0.243 0.000 0.931 959 K CA -0.623 55.535 56.287 -0.214 0.000 0.794 959 K CB 1.223 33.679 32.500 -0.074 0.000 1.181 959 K HN 0.144 nan 8.250 nan 0.000 0.425 960 Y N 0.326 120.666 120.300 0.067 0.000 2.373 960 Y HA -0.012 4.559 4.550 0.034 0.000 0.293 960 Y C 1.589 177.617 175.900 0.214 0.000 1.129 960 Y CA 1.302 59.505 58.100 0.171 0.000 1.226 960 Y CB 0.151 38.795 38.460 0.306 0.000 1.000 960 Y HN 0.982 nan 8.280 nan 0.000 0.549 961 G N -0.043 108.911 108.800 0.256 0.000 2.140 961 G HA2 -0.239 3.742 3.960 0.036 0.000 0.211 961 G HA3 -0.239 3.742 3.960 0.036 0.000 0.211 961 G C -0.224 174.872 174.900 0.326 0.000 1.013 961 G CA 0.046 45.278 45.100 0.220 0.000 0.705 961 G HN 0.465 nan 8.290 nan 0.000 0.508 962 F N -0.946 119.090 119.950 0.143 0.000 2.643 962 F HA 0.894 5.442 4.527 0.034 0.000 0.314 962 F C -0.178 175.712 175.800 0.151 0.000 1.096 962 F CA -1.206 56.872 58.000 0.131 0.000 0.953 962 F CB 1.260 40.330 39.000 0.116 0.000 1.345 962 F HN 0.073 nan 8.300 nan 0.000 0.468 963 S N 1.833 117.659 115.700 0.209 0.000 2.578 963 S HA 0.835 5.327 4.470 0.036 0.000 0.301 963 S C -0.841 173.948 174.600 0.316 0.000 1.091 963 S CA -0.835 57.445 58.200 0.133 0.000 1.032 963 S CB 1.708 65.035 63.200 0.212 0.000 1.064 963 S HN 0.826 nan 8.310 nan 0.000 0.508 964 L N 0.303 121.675 121.223 0.248 0.000 2.371 964 L HA 0.841 5.202 4.340 0.036 0.000 0.262 964 L C -0.785 176.268 176.870 0.305 0.000 1.006 964 L CA -0.966 54.104 54.840 0.383 0.000 0.818 964 L CB 1.974 44.292 42.059 0.433 0.000 1.354 964 L HN 0.590 nan 8.230 nan 0.000 0.415 965 R N 1.804 122.458 120.500 0.257 0.000 2.651 965 R HA 0.758 5.120 4.340 0.036 0.000 0.278 965 R C -1.167 174.989 176.300 -0.239 0.000 1.010 965 R CA -0.424 55.624 56.100 -0.087 0.000 0.896 965 R CB 2.366 32.460 30.300 -0.343 0.000 1.211 965 R HN 1.024 nan 8.270 nan 0.000 0.456 966 A N 5.061 127.556 122.820 -0.541 0.000 2.401 966 A HA 0.486 4.827 4.320 0.036 0.000 0.259 966 A C 0.121 177.523 177.584 -0.303 0.000 1.103 966 A CA -0.456 51.171 52.037 -0.683 0.000 0.789 966 A CB 0.033 18.738 19.000 -0.493 0.000 1.035 966 A HN 0.671 nan 8.150 nan 0.000 0.491 967 I N -0.538 119.929 120.570 -0.172 0.000 2.828 967 I HA 0.660 4.851 4.170 0.036 0.000 0.302 967 I C 0.008 176.138 176.117 0.020 0.000 1.101 967 I CA -1.174 60.101 61.300 -0.042 0.000 1.031 967 I CB 1.903 39.925 38.000 0.035 0.000 1.231 967 I HN 0.752 nan 8.210 nan 0.000 0.427 968 R N 4.206 124.736 120.500 0.051 0.000 2.442 968 R HA 0.566 4.928 4.340 0.036 0.000 0.291 968 R C -0.972 175.431 176.300 0.171 0.000 1.069 968 R CA -0.271 55.899 56.100 0.118 0.000 1.022 968 R CB 0.892 31.267 30.300 0.124 0.000 0.976 968 R HN 0.743 nan 8.270 nan 0.000 0.443 969 V N 2.309 122.338 119.914 0.192 0.000 2.876 969 V HA 0.436 4.578 4.120 0.036 0.000 0.312 969 V C -1.403 174.755 176.094 0.106 0.000 1.085 969 V CA -1.217 61.186 62.300 0.171 0.000 0.945 969 V CB 1.455 33.363 31.823 0.142 0.000 1.017 969 V HN 0.778 nan 8.190 nan 0.000 0.428 970 Y N 5.087 125.295 120.300 -0.153 0.000 2.327 970 Y HA 0.729 5.300 4.550 0.035 0.000 0.336 970 Y C -0.063 175.683 175.900 -0.257 0.000 1.035 970 Y CA -1.052 56.739 58.100 -0.515 0.000 1.165 970 Y CB 1.631 39.699 38.460 -0.655 0.000 1.181 970 Y HN 0.702 nan 8.280 nan 0.000 0.494 971 M N 6.045 125.092 119.600 -0.921 0.000 2.088 971 M HA 0.242 4.744 4.480 0.036 0.000 0.346 971 M C 1.118 176.811 176.300 -1.011 0.000 1.111 971 M CA -0.172 54.715 55.300 -0.688 0.000 1.017 971 M CB 0.955 33.321 32.600 -0.389 0.000 1.568 971 M HN 1.017 nan 8.290 nan 0.000 0.445 972 G N 2.405 110.839 108.800 -0.611 0.000 2.448 972 G HA2 -0.188 3.794 3.960 0.036 0.000 0.218 972 G HA3 -0.188 3.794 3.960 0.036 0.000 0.218 972 G C 0.899 175.690 174.900 -0.181 0.000 1.135 972 G CA 0.692 45.607 45.100 -0.309 0.000 0.784 972 G HN 0.726 nan 8.290 nan 0.000 0.543 973 D N 1.491 121.786 120.400 -0.175 0.000 2.103 973 D HA -0.114 4.547 4.640 0.036 0.000 0.199 973 D C 2.420 178.657 176.300 -0.106 0.000 0.978 973 D CA 1.628 55.566 54.000 -0.103 0.000 0.829 973 D CB -0.951 39.802 40.800 -0.079 0.000 0.981 973 D HN 0.398 nan 8.370 nan 0.000 0.464 974 S N -0.917 114.690 115.700 -0.154 0.000 2.524 974 S HA 0.028 4.519 4.470 0.036 0.000 0.216 974 S C 0.363 174.892 174.600 -0.118 0.000 0.987 974 S CA 0.468 58.597 58.200 -0.117 0.000 0.909 974 S CB -0.231 62.901 63.200 -0.112 0.000 0.781 974 S HN 0.169 nan 8.310 nan 0.000 0.521 975 D N 0.521 120.795 120.400 -0.209 0.000 2.699 975 D HA -0.152 4.509 4.640 0.036 0.000 0.239 975 D C -0.221 176.064 176.300 -0.025 0.000 1.136 975 D CA 0.944 54.886 54.000 -0.097 0.000 0.668 975 D CB -1.764 39.075 40.800 0.065 0.000 1.060 975 D HN 0.761 nan 8.370 nan 0.000 0.429 976 V N -2.414 117.376 119.914 -0.206 0.000 3.130 976 V HA 0.769 4.910 4.120 0.036 0.000 0.310 976 V C -0.379 175.631 176.094 -0.140 0.000 1.158 976 V CA -1.099 61.185 62.300 -0.026 0.000 1.029 976 V CB 1.662 33.483 31.823 -0.002 0.000 1.057 976 V HN 0.018 nan 8.190 nan 0.000 0.436 977 Y N 1.112 121.471 120.300 0.099 0.000 2.320 977 Y HA 0.724 5.295 4.550 0.035 0.000 0.334 977 Y C 0.879 176.802 175.900 0.037 0.000 1.055 977 Y CA 0.553 58.712 58.100 0.099 0.000 1.143 977 Y CB 1.993 40.528 38.460 0.125 0.000 1.193 977 Y HN 1.013 nan 8.280 nan 0.000 0.477 978 T N 1.465 116.094 114.554 0.125 0.000 2.573 978 T HA 0.643 5.015 4.350 0.036 0.000 0.259 978 T C -1.583 173.167 174.700 0.083 0.000 0.886 978 T CA -0.564 61.578 62.100 0.069 0.000 1.110 978 T CB 1.162 70.030 68.868 -0.000 0.000 1.421 978 T HN 0.370 nan 8.240 nan 0.000 0.523 979 V N 1.330 121.276 119.914 0.053 0.000 2.769 979 V HA 0.745 4.887 4.120 0.036 0.000 0.312 979 V C -1.356 174.793 176.094 0.092 0.000 1.061 979 V CA -0.307 62.035 62.300 0.070 0.000 0.931 979 V CB 1.810 33.672 31.823 0.066 0.000 1.010 979 V HN 0.974 nan 8.190 nan 0.000 0.433 980 H N 2.901 121.997 119.070 0.042 0.000 2.960 980 H HA 0.661 5.239 4.556 0.036 0.000 0.338 980 H C -1.591 173.763 175.328 0.042 0.000 1.261 980 H CA -0.563 55.543 56.048 0.096 0.000 1.136 980 H CB 2.206 32.006 29.762 0.062 0.000 1.875 980 H HN 0.867 nan 8.280 nan 0.000 0.550 981 H N -0.348 118.996 119.070 0.457 0.000 2.637 981 H HA 0.508 5.087 4.556 0.037 0.000 0.363 981 H C -0.626 174.785 175.328 0.138 0.000 1.131 981 H CA -0.550 55.648 56.048 0.249 0.000 1.183 981 H CB 1.754 31.667 29.762 0.251 0.000 1.637 981 H HN 0.369 nan 8.280 nan 0.000 0.531 982 V N 0.189 120.248 119.914 0.242 0.000 2.864 982 V HA 0.537 4.679 4.120 0.036 0.000 0.314 982 V C -0.268 176.008 176.094 0.303 0.000 1.073 982 V CA -1.122 61.302 62.300 0.206 0.000 0.956 982 V CB 1.795 33.731 31.823 0.187 0.000 1.023 982 V HN 0.503 nan 8.190 nan 0.000 0.435 983 V N 3.870 123.920 119.914 0.226 0.000 2.485 983 V HA -0.010 4.132 4.120 0.036 0.000 0.287 983 V C 0.837 177.085 176.094 0.256 0.000 1.022 983 V CA 0.447 62.909 62.300 0.269 0.000 1.067 983 V CB 0.342 32.227 31.823 0.104 0.000 0.967 983 V HN 1.097 nan 8.190 nan 0.000 0.479 984 W N 4.308 125.703 121.300 0.158 0.000 2.525 984 W HA 0.092 4.752 4.660 -0.000 0.000 0.288 984 W C 0.677 177.250 176.519 0.090 0.000 1.200 984 W CA 0.977 58.381 57.345 0.098 0.000 1.349 984 W CB 0.610 30.118 29.460 0.081 0.000 1.102 984 W HN 0.723 nan 8.180 nan 0.000 0.558 985 S N -0.460 115.354 115.700 0.191 0.000 2.565 985 S HA 0.578 5.069 4.470 0.036 0.000 0.269 985 S C -1.407 173.304 174.600 0.185 0.000 1.153 985 S CA -0.897 57.365 58.200 0.105 0.000 0.835 985 S CB 2.431 65.721 63.200 0.149 0.000 1.122 985 S HN -0.191 nan 8.310 nan 0.000 0.462 986 V N 1.351 121.340 119.914 0.125 0.000 2.623 986 V HA 0.466 4.608 4.120 0.036 0.000 0.304 986 V C -0.531 175.628 176.094 0.109 0.000 1.054 986 V CA -0.668 61.721 62.300 0.149 0.000 0.882 986 V CB 1.707 33.584 31.823 0.090 0.000 1.002 986 V HN 0.981 nan 8.190 nan 0.000 0.424 987 E N 2.638 122.914 120.200 0.126 0.000 2.316 987 E HA 0.195 4.567 4.350 0.036 0.000 0.275 987 E C -0.843 175.799 176.600 0.071 0.000 1.029 987 E CA -0.579 55.875 56.400 0.090 0.000 0.871 987 E CB 0.833 30.588 29.700 0.092 0.000 1.022 987 E HN 0.581 nan 8.360 nan 0.000 0.418 988 D N 1.271 121.701 120.400 0.051 0.000 2.488 988 D HA 0.068 4.729 4.640 0.036 0.000 0.238 988 D C 1.220 177.545 176.300 0.041 0.000 1.138 988 D CA 1.267 55.290 54.000 0.039 0.000 0.873 988 D CB 0.932 41.749 40.800 0.028 0.000 1.183 988 D HN 0.758 nan 8.370 nan 0.000 0.458 989 G N 1.444 110.267 108.800 0.038 0.000 2.179 989 G HA2 -0.276 3.705 3.960 0.036 0.000 0.260 989 G HA3 -0.276 3.705 3.960 0.036 0.000 0.260 989 G C 0.505 175.433 174.900 0.048 0.000 0.977 989 G CA 0.669 45.791 45.100 0.037 0.000 0.641 989 G HN 0.774 nan 8.290 nan 0.000 0.533 990 S N 0.017 115.755 115.700 0.065 0.000 2.645 990 S HA 0.666 5.158 4.470 0.036 0.000 0.266 990 S C -0.827 173.830 174.600 0.095 0.000 1.258 990 S CA -0.603 57.649 58.200 0.087 0.000 0.990 990 S CB 2.213 65.487 63.200 0.122 0.000 0.967 990 S HN -0.030 nan 8.310 nan 0.000 0.556 991 P HA -0.040 nan 4.420 nan 0.000 0.216 991 P C 1.614 178.992 177.300 0.130 0.000 1.150 991 P CA 1.876 65.057 63.100 0.135 0.000 0.837 991 P CB -0.290 31.525 31.700 0.191 0.000 0.786 992 A N -0.130 122.793 122.820 0.171 0.000 1.883 992 A HA -0.306 4.036 4.320 0.036 0.000 0.217 992 A C 2.415 180.013 177.584 0.024 0.000 1.186 992 A CA 1.983 54.075 52.037 0.092 0.000 0.624 992 A CB -1.535 17.587 19.000 0.204 0.000 0.822 992 A HN 0.204 nan 8.150 nan 0.000 0.444 993 Q N -0.700 119.132 119.800 0.055 0.000 2.084 993 Q HA -0.249 4.113 4.340 0.036 0.000 0.202 993 Q C 2.085 178.095 176.000 0.016 0.000 0.978 993 Q CA 1.919 57.739 55.803 0.028 0.000 0.844 993 Q CB -0.168 28.594 28.738 0.038 0.000 0.898 993 Q HN 0.807 nan 8.270 nan 0.000 0.426 994 E N -0.462 119.755 120.200 0.029 0.000 2.153 994 E HA -0.168 4.204 4.350 0.036 0.000 0.194 994 E C 1.615 178.221 176.600 0.011 0.000 0.988 994 E CA 0.975 57.388 56.400 0.023 0.000 0.811 994 E CB -0.121 29.599 29.700 0.034 0.000 0.746 994 E HN 0.459 nan 8.360 nan 0.000 0.466 995 A N -0.116 122.709 122.820 0.007 0.000 2.121 995 A HA 0.100 4.442 4.320 0.036 0.000 0.218 995 A C 1.847 179.411 177.584 -0.034 0.000 1.154 995 A CA 1.220 53.249 52.037 -0.014 0.000 0.679 995 A CB -0.534 18.448 19.000 -0.030 0.000 0.795 995 A HN 0.529 nan 8.150 nan 0.000 0.458 996 G N -1.867 106.912 108.800 -0.035 0.000 2.159 996 G HA2 -0.166 3.815 3.960 0.036 0.000 0.227 996 G HA3 -0.166 3.815 3.960 0.036 0.000 0.227 996 G C 0.046 174.908 174.900 -0.064 0.000 0.986 996 G CA 0.010 45.086 45.100 -0.041 0.000 0.651 996 G HN 0.395 nan 8.290 nan 0.000 0.523 997 L N 0.264 121.430 121.223 -0.095 0.000 2.453 997 L HA 0.570 4.932 4.340 0.036 0.000 0.272 997 L C 1.005 177.828 176.870 -0.078 0.000 1.182 997 L CA 0.085 54.844 54.840 -0.134 0.000 0.858 997 L CB 0.574 42.473 42.059 -0.267 0.000 1.120 997 L HN 0.215 nan 8.230 nan 0.000 0.474 998 R N 1.856 122.314 120.500 -0.071 0.000 2.725 998 R HA 0.572 4.934 4.340 0.036 0.000 0.277 998 R C -0.661 175.606 176.300 -0.055 0.000 0.987 998 R CA -0.877 55.193 56.100 -0.052 0.000 0.901 998 R CB 1.817 32.087 30.300 -0.051 0.000 1.207 998 R HN 0.717 nan 8.270 nan 0.000 0.463 999 A N 1.031 123.811 122.820 -0.066 0.000 2.584 999 A HA 0.352 4.694 4.320 0.036 0.000 0.239 999 A C 1.315 178.819 177.584 -0.133 0.000 1.043 999 A CA 1.399 53.362 52.037 -0.124 0.000 0.756 999 A CB -0.670 18.212 19.000 -0.197 0.000 0.963 999 A HN 1.028 nan 8.150 nan 0.000 0.511 1000 G N 2.092 110.812 108.800 -0.133 0.000 2.213 1000 G HA2 -0.184 3.798 3.960 0.036 0.000 0.226 1000 G HA3 -0.184 3.798 3.960 0.036 0.000 0.226 1000 G C -0.058 174.813 174.900 -0.049 0.000 0.992 1000 G CA 0.215 45.254 45.100 -0.102 0.000 0.632 1000 G HN 0.836 nan 8.290 nan 0.000 0.511 1001 D N 0.601 120.977 120.400 -0.039 0.000 2.424 1001 D HA 0.390 5.052 4.640 0.036 0.000 0.244 1001 D C 0.580 176.867 176.300 -0.023 0.000 1.134 1001 D CA -0.148 53.830 54.000 -0.036 0.000 0.881 1001 D CB 1.434 42.205 40.800 -0.049 0.000 1.191 1001 D HN 0.277 nan 8.370 nan 0.000 0.445 1002 L N 3.004 124.196 121.223 -0.051 0.000 2.331 1002 L HA 0.257 4.619 4.340 0.036 0.000 0.278 1002 L C -0.323 176.518 176.870 -0.048 0.000 1.106 1002 L CA -0.036 54.744 54.840 -0.101 0.000 0.824 1002 L CB 0.458 42.408 42.059 -0.182 0.000 1.142 1002 L HN 0.291 nan 8.230 nan 0.000 0.443 1003 I N 5.095 125.668 120.570 0.004 0.000 2.287 1003 I HA 0.143 4.334 4.170 0.036 0.000 0.290 1003 I C 1.215 177.418 176.117 0.143 0.000 1.069 1003 I CA -0.036 61.314 61.300 0.084 0.000 1.237 1003 I CB 0.885 38.973 38.000 0.148 0.000 1.418 1003 I HN 0.818 nan 8.210 nan 0.000 0.481 1004 T N 1.133 115.756 114.554 0.116 0.000 2.978 1004 T HA 0.066 4.438 4.350 0.036 0.000 0.262 1004 T C 0.472 175.010 174.700 -0.270 0.000 1.063 1004 T CA 0.796 62.935 62.100 0.065 0.000 1.140 1004 T CB -0.056 68.903 68.868 0.150 0.000 0.886 1004 T HN 0.517 nan 8.240 nan 0.000 0.470 1005 H N -0.669 118.435 119.070 0.057 0.000 2.974 1005 H HA 0.704 5.282 4.556 0.036 0.000 0.366 1005 H C -1.291 174.037 175.328 0.001 0.000 1.155 1005 H CA -0.885 55.175 56.048 0.021 0.000 1.186 1005 H CB 1.681 31.447 29.762 0.006 0.000 1.799 1005 H HN 0.167 nan 8.280 nan 0.000 0.541 1006 I N 1.971 122.594 120.570 0.089 0.000 2.499 1006 I HA 0.207 4.398 4.170 0.036 0.000 0.288 1006 I C -0.334 175.795 176.117 0.020 0.000 1.048 1006 I CA -0.853 60.465 61.300 0.030 0.000 1.062 1006 I CB 1.640 39.637 38.000 -0.006 0.000 1.238 1006 I HN 0.673 nan 8.210 nan 0.000 0.426 1007 N N 4.671 123.371 118.700 -0.000 0.000 2.721 1007 N HA -0.201 4.561 4.740 0.036 0.000 0.249 1007 N C 0.882 176.398 175.510 0.010 0.000 1.072 1007 N CA 1.419 54.464 53.050 -0.008 0.000 0.710 1007 N CB -0.891 37.585 38.487 -0.019 0.000 0.993 1007 N HN 1.208 nan 8.380 nan 0.000 0.547 1008 G N -1.255 107.563 108.800 0.029 0.000 2.179 1008 G HA2 -0.316 3.665 3.960 0.036 0.000 0.260 1008 G HA3 -0.316 3.665 3.960 0.036 0.000 0.260 1008 G C -0.216 174.736 174.900 0.087 0.000 0.977 1008 G CA 0.688 45.809 45.100 0.036 0.000 0.641 1008 G HN 0.567 nan 8.290 nan 0.000 0.533 1009 E N 0.403 120.660 120.200 0.096 0.000 2.195 1009 E HA 0.533 4.904 4.350 0.036 0.000 0.271 1009 E C -0.175 176.461 176.600 0.060 0.000 0.923 1009 E CA -0.387 56.058 56.400 0.076 0.000 0.790 1009 E CB 1.756 31.464 29.700 0.014 0.000 1.155 1009 E HN 0.132 nan 8.360 nan 0.000 0.402 1010 S N 1.406 117.104 115.700 -0.004 0.000 2.549 1010 S HA 0.031 4.523 4.470 0.036 0.000 0.283 1010 S C 0.862 175.341 174.600 -0.201 0.000 1.320 1010 S CA -0.429 57.623 58.200 -0.247 0.000 1.058 1010 S CB 0.662 63.754 63.200 -0.180 0.000 0.882 1010 S HN 0.398 nan 8.310 nan 0.000 0.498 1011 V N 5.316 125.085 119.914 -0.242 0.000 2.878 1011 V HA 0.120 4.262 4.120 0.036 0.000 0.250 1011 V C 1.044 176.975 176.094 -0.272 0.000 1.075 1011 V CA 0.172 62.377 62.300 -0.159 0.000 1.096 1011 V CB -0.526 31.285 31.823 -0.021 0.000 0.724 1011 V HN 0.804 nan 8.190 nan 0.000 0.467 1012 L N 2.137 123.055 121.223 -0.508 0.000 2.601 1012 L HA 0.384 4.746 4.340 0.036 0.000 0.277 1012 L C 1.201 177.896 176.870 -0.292 0.000 1.219 1012 L CA 1.677 56.109 54.840 -0.680 0.000 0.915 1012 L CB -0.088 41.670 42.059 -0.502 0.000 1.160 1012 L HN 0.383 nan 8.230 nan 0.000 0.494 1013 G N 3.551 112.231 108.800 -0.199 0.000 2.217 1013 G HA2 -0.238 3.743 3.960 0.036 0.000 0.246 1013 G HA3 -0.238 3.743 3.960 0.036 0.000 0.246 1013 G C 0.233 175.116 174.900 -0.028 0.000 0.990 1013 G CA 0.163 45.213 45.100 -0.083 0.000 0.627 1013 G HN 0.633 nan 8.290 nan 0.000 0.522 1014 L N 2.158 123.369 121.223 -0.020 0.000 2.319 1014 L HA 0.509 4.871 4.340 0.036 0.000 0.280 1014 L C 1.597 178.533 176.870 0.110 0.000 1.099 1014 L CA -0.734 54.114 54.840 0.013 0.000 0.828 1014 L CB 1.250 43.286 42.059 -0.038 0.000 1.150 1014 L HN 0.292 nan 8.230 nan 0.000 0.442 1015 V N -0.301 119.670 119.914 0.094 0.000 3.237 1015 V HA -0.053 4.089 4.120 0.036 0.000 0.305 1015 V C 1.385 177.610 176.094 0.218 0.000 1.096 1015 V CA -0.136 62.255 62.300 0.152 0.000 1.130 1015 V CB 0.625 32.503 31.823 0.092 0.000 1.048 1015 V HN 0.790 nan 8.190 nan 0.000 0.484 1016 H N 2.198 121.377 119.070 0.180 0.000 2.319 1016 H HA -0.156 4.424 4.556 0.040 0.000 0.299 1016 H C 1.823 177.198 175.328 0.079 0.000 1.092 1016 H CA 2.972 59.159 56.048 0.231 0.000 1.302 1016 H CB -0.034 29.835 29.762 0.179 0.000 1.373 1016 H HN 0.738 nan 8.280 nan 0.000 0.497 1017 M N 0.284 119.884 119.600 -0.001 0.000 2.159 1017 M HA -0.110 4.391 4.480 0.036 0.000 0.263 1017 M C 1.225 177.461 176.300 -0.106 0.000 1.063 1017 M CA 1.593 56.838 55.300 -0.093 0.000 1.110 1017 M CB -0.231 32.359 32.600 -0.016 0.000 1.374 1017 M HN 0.230 nan 8.290 nan 0.000 0.411 1018 D N -0.841 119.521 120.400 -0.063 0.000 2.144 1018 D HA -0.117 4.544 4.640 0.036 0.000 0.199 1018 D C 2.119 178.347 176.300 -0.120 0.000 0.984 1018 D CA 1.300 55.259 54.000 -0.069 0.000 0.834 1018 D CB -0.298 40.480 40.800 -0.038 0.000 0.955 1018 D HN 0.254 nan 8.370 nan 0.000 0.465 1019 V N 0.450 120.251 119.914 -0.188 0.000 2.358 1019 V HA -0.187 3.955 4.120 0.036 0.000 0.246 1019 V C 2.615 178.561 176.094 -0.246 0.000 1.047 1019 V CA 0.945 63.077 62.300 -0.280 0.000 1.035 1019 V CB -0.382 31.085 31.823 -0.592 0.000 0.658 1019 V HN 0.061 nan 8.190 nan 0.000 0.452 1020 V N -0.132 119.603 119.914 -0.297 0.000 2.343 1020 V HA -0.264 3.877 4.120 0.036 0.000 0.247 1020 V C 2.443 178.459 176.094 -0.129 0.000 1.051 1020 V CA 2.055 64.218 62.300 -0.229 0.000 1.036 1020 V CB -0.645 31.011 31.823 -0.279 0.000 0.654 1020 V HN 0.611 nan 8.190 nan 0.000 0.451 1021 E N -0.267 119.867 120.200 -0.111 0.000 2.110 1021 E HA -0.244 4.128 4.350 0.036 0.000 0.193 1021 E C 2.153 178.719 176.600 -0.057 0.000 0.988 1021 E CA 1.366 57.725 56.400 -0.068 0.000 0.804 1021 E CB -0.233 29.433 29.700 -0.055 0.000 0.745 1021 E HN 0.438 nan 8.360 nan 0.000 0.458 1022 L N 1.242 122.422 121.223 -0.071 0.000 2.046 1022 L HA -0.156 4.206 4.340 0.036 0.000 0.208 1022 L C 2.187 179.028 176.870 -0.048 0.000 1.077 1022 L CA 1.424 56.230 54.840 -0.057 0.000 0.747 1022 L CB -0.505 41.512 42.059 -0.070 0.000 0.896 1022 L HN 0.124 nan 8.230 nan 0.000 0.432 1023 L N -1.333 119.855 121.223 -0.060 0.000 2.046 1023 L HA -0.182 4.180 4.340 0.036 0.000 0.208 1023 L C 2.270 179.138 176.870 -0.002 0.000 1.077 1023 L CA 1.451 56.265 54.840 -0.044 0.000 0.747 1023 L CB -0.153 41.874 42.059 -0.053 0.000 0.896 1023 L HN 0.310 nan 8.230 nan 0.000 0.432 1024 L N -0.152 121.071 121.223 -0.001 0.000 2.313 1024 L HA -0.130 4.232 4.340 0.036 0.000 0.214 1024 L C 2.507 179.389 176.870 0.019 0.000 1.119 1024 L CA 0.920 55.776 54.840 0.027 0.000 0.809 1024 L CB -0.455 41.607 42.059 0.005 0.000 0.933 1024 L HN 0.356 nan 8.230 nan 0.000 0.449 1025 K N 0.097 120.497 120.400 0.001 0.000 2.365 1025 K HA -0.071 4.271 4.320 0.036 0.000 0.199 1025 K C 1.778 178.381 176.600 0.006 0.000 1.045 1025 K CA 1.385 57.672 56.287 -0.001 0.000 0.962 1025 K CB -0.180 32.314 32.500 -0.010 0.000 0.759 1025 K HN 0.249 nan 8.250 nan 0.000 0.469 1026 S N -0.465 115.241 115.700 0.011 0.000 2.603 1026 S HA 0.283 4.774 4.470 0.036 0.000 0.220 1026 S C 1.138 175.753 174.600 0.025 0.000 0.967 1026 S CA -0.108 58.099 58.200 0.011 0.000 0.920 1026 S CB -0.126 63.073 63.200 -0.002 0.000 0.773 1026 S HN 0.731 nan 8.310 nan 0.000 0.529 1027 G N 2.736 111.559 108.800 0.039 0.000 2.603 1027 G HA2 -0.274 3.708 3.960 0.036 0.000 0.245 1027 G HA3 -0.274 3.708 3.960 0.036 0.000 0.245 1027 G C 0.022 174.964 174.900 0.069 0.000 1.195 1027 G CA -0.073 45.051 45.100 0.040 0.000 0.953 1027 G HN 0.489 nan 8.290 nan 0.000 0.566 1028 N N 1.523 120.257 118.700 0.057 0.000 2.238 1028 N HA 0.335 5.096 4.740 0.036 0.000 0.222 1028 N C 0.030 175.595 175.510 0.092 0.000 1.133 1028 N CA 0.583 53.665 53.050 0.054 0.000 0.854 1028 N CB 0.440 38.941 38.487 0.024 0.000 1.041 1028 N HN 0.768 nan 8.380 nan 0.000 0.510 1029 K N 0.608 121.051 120.400 0.072 0.000 2.512 1029 K HA 0.586 4.927 4.320 0.036 0.000 0.263 1029 K C -1.235 175.363 176.600 -0.003 0.000 0.966 1029 K CA -0.976 55.289 56.287 -0.036 0.000 0.851 1029 K CB 1.995 34.162 32.500 -0.554 0.000 1.395 1029 K HN -0.018 nan 8.250 nan 0.000 0.440 1030 I N -1.876 118.633 120.570 -0.103 0.000 3.042 1030 I HA 0.568 4.760 4.170 0.036 0.000 0.310 1030 I C -0.677 175.364 176.117 -0.127 0.000 1.117 1030 I CA -0.914 60.290 61.300 -0.159 0.000 1.003 1030 I CB 2.424 40.228 38.000 -0.326 0.000 1.228 1030 I HN 0.816 nan 8.210 nan 0.000 0.443 1031 S N 4.775 120.422 115.700 -0.089 0.000 2.593 1031 S HA 0.889 5.380 4.470 0.036 0.000 0.297 1031 S C -0.556 174.009 174.600 -0.059 0.000 1.112 1031 S CA -0.647 57.515 58.200 -0.064 0.000 1.043 1031 S CB 1.798 64.974 63.200 -0.039 0.000 1.054 1031 S HN 0.993 nan 8.310 nan 0.000 0.516 1032 L N -0.387 120.805 121.223 -0.052 0.000 2.540 1032 L HA 0.749 5.111 4.340 0.036 0.000 0.256 1032 L C -1.401 175.461 176.870 -0.014 0.000 1.001 1032 L CA -1.206 53.617 54.840 -0.028 0.000 0.843 1032 L CB 1.987 44.016 42.059 -0.051 0.000 1.436 1032 L HN 0.718 nan 8.230 nan 0.000 0.410 1033 R N 1.188 121.711 120.500 0.039 0.000 2.480 1033 R HA 0.721 5.082 4.340 0.036 0.000 0.306 1033 R C -1.010 175.327 176.300 0.061 0.000 0.958 1033 R CA -0.458 55.672 56.100 0.051 0.000 0.861 1033 R CB 2.333 32.690 30.300 0.096 0.000 1.171 1033 R HN 0.901 nan 8.270 nan 0.000 0.445 1034 T N -1.764 112.799 114.554 0.014 0.000 2.906 1034 T HA 0.351 4.723 4.350 0.036 0.000 0.295 1034 T C 0.297 174.996 174.700 -0.002 0.000 1.075 1034 T CA -0.957 61.142 62.100 -0.003 0.000 1.005 1034 T CB 1.712 70.548 68.868 -0.053 0.000 1.136 1034 T HN 0.540 nan 8.240 nan 0.000 0.498 1035 T N -0.331 114.218 114.554 -0.009 0.000 2.903 1035 T HA 0.494 4.865 4.350 0.036 0.000 0.314 1035 T C 1.408 176.095 174.700 -0.023 0.000 1.078 1035 T CA -0.257 61.836 62.100 -0.012 0.000 1.114 1035 T CB 0.688 69.544 68.868 -0.020 0.000 0.987 1035 T HN 1.009 nan 8.240 nan 0.000 0.548 1036 A N 2.453 125.262 122.820 -0.018 0.000 1.973 1036 A HA 0.369 4.711 4.320 0.036 0.000 0.210 1036 A C 1.184 178.754 177.584 -0.022 0.000 1.200 1036 A CA -0.104 51.920 52.037 -0.021 0.000 0.707 1036 A CB -0.198 18.792 19.000 -0.016 0.000 0.862 1036 A HN 0.802 nan 8.150 nan 0.000 0.461 1037 L N 1.810 123.022 121.223 -0.019 0.000 2.369 1037 L HA 0.138 4.500 4.340 0.036 0.000 0.279 1037 L C 0.461 177.316 176.870 -0.025 0.000 1.108 1037 L CA -0.275 54.553 54.840 -0.019 0.000 0.852 1037 L CB 0.599 42.649 42.059 -0.015 0.000 1.169 1037 L HN 0.444 nan 8.230 nan 0.000 0.452 1038 E N 3.676 123.860 120.200 -0.027 0.000 2.452 1038 E HA -0.040 4.332 4.350 0.036 0.000 0.261 1038 E C -0.482 176.097 176.600 -0.034 0.000 0.987 1038 E CA -0.277 56.103 56.400 -0.034 0.000 0.926 1038 E CB 0.552 30.232 29.700 -0.034 0.000 0.934 1038 E HN 0.451 nan 8.360 nan 0.000 0.452 1039 N N 3.881 122.555 118.700 -0.042 0.000 2.558 1039 N HA 0.077 4.838 4.740 0.036 0.000 0.233 1039 N C -0.498 174.980 175.510 -0.054 0.000 1.038 1039 N CA -0.118 52.907 53.050 -0.042 0.000 0.934 1039 N CB 1.259 39.720 38.487 -0.044 0.000 1.175 1039 N HN 0.480 nan 8.380 nan 0.000 0.512 1040 T N -1.329 113.198 114.554 -0.045 0.000 2.816 1040 T HA 0.301 4.673 4.350 0.036 0.000 0.282 1040 T C 0.238 174.907 174.700 -0.052 0.000 0.993 1040 T CA -0.704 61.366 62.100 -0.049 0.000 0.994 1040 T CB 1.883 70.729 68.868 -0.037 0.000 1.025 1040 T HN 0.347 nan 8.240 nan 0.000 0.529 1041 E N -0.358 119.808 120.200 -0.056 0.000 2.202 1041 E HA 0.482 4.854 4.350 0.036 0.000 0.272 1041 E C -1.112 175.465 176.600 -0.038 0.000 0.951 1041 E CA -0.779 55.586 56.400 -0.057 0.000 0.813 1041 E CB 1.287 30.942 29.700 -0.075 0.000 1.151 1041 E HN 0.737 nan 8.360 nan 0.000 0.398 1042 T N 2.010 116.546 114.554 -0.029 0.000 2.881 1042 T HA 0.297 4.669 4.350 0.036 0.000 0.290 1042 T C -0.829 173.862 174.700 -0.015 0.000 1.000 1042 T CA -0.681 61.408 62.100 -0.019 0.000 0.978 1042 T CB 1.677 70.537 68.868 -0.014 0.000 0.997 1042 T HN 0.280 nan 8.240 nan 0.000 0.443 1043 S N 2.120 117.813 115.700 -0.012 0.000 2.537 1043 S HA 0.682 5.174 4.470 0.036 0.000 0.275 1043 S C 0.332 174.930 174.600 -0.003 0.000 1.272 1043 S CA -0.705 57.492 58.200 -0.006 0.000 1.050 1043 S CB 0.716 63.912 63.200 -0.006 0.000 0.961 1043 S HN 0.679 nan 8.310 nan 0.000 0.496 1044 V N 0.000 119.914 119.914 0.001 0.000 2.409 1044 V HA 0.000 4.142 4.120 0.036 0.000 0.244 1044 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1044 V CB 0.000 31.825 31.823 0.003 0.000 1.184 1044 V HN 0.000 nan 8.190 nan 0.000 0.556