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 1g28_1_D DATA FIRST_RESID 929 DATA SEQUENCE KSFVITDPRL PDNPIIFASD RFLELTEYTR EEVLGNNCRF LQGRGTDRKA DATA SEQUENCE VQLIRDAVKE QRDVTVQVLN YTKGGRAFWN LFHLQVMRDE NGDVQYFIGV DATA SEQUENCE QQEM 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 929 K HA 0.000 nan 4.320 nan 0.000 0.191 929 K C 0.000 176.775 176.600 0.292 0.000 0.988 929 K CA 0.000 56.422 56.287 0.225 0.000 0.838 929 K CB 0.000 32.640 32.500 0.233 0.000 1.064 930 S N 2.729 118.583 115.700 0.258 0.000 2.475 930 S HA 0.814 5.284 4.470 -0.001 0.000 0.281 930 S C -0.990 173.838 174.600 0.381 0.000 1.198 930 S CA -0.329 58.025 58.200 0.257 0.000 1.063 930 S CB -0.426 62.916 63.200 0.236 0.000 0.972 930 S HN 0.561 nan 8.310 nan 0.000 0.486 931 F N 2.697 122.763 119.950 0.195 0.000 2.741 931 F HA 0.764 5.290 4.527 -0.000 0.000 0.311 931 F C -1.376 174.391 175.800 -0.054 0.000 1.149 931 F CA -1.177 56.889 58.000 0.110 0.000 0.930 931 F CB 0.900 39.970 39.000 0.116 0.000 1.312 931 F HN 0.436 nan 8.300 nan 0.000 0.450 932 V N -0.138 119.877 119.914 0.168 0.000 3.049 932 V HA 0.758 4.878 4.120 -0.001 0.000 0.309 932 V C -1.151 175.100 176.094 0.261 0.000 1.148 932 V CA -1.111 61.170 62.300 -0.031 0.000 0.990 932 V CB 1.836 33.428 31.823 -0.384 0.000 1.039 932 V HN 0.945 nan 8.190 nan 0.000 0.430 933 I N 2.074 122.795 120.570 0.252 0.000 2.406 933 I HA 0.577 4.746 4.170 -0.001 0.000 0.290 933 I C 0.031 176.246 176.117 0.163 0.000 0.999 933 I CA -0.216 61.208 61.300 0.206 0.000 1.124 933 I CB 1.999 40.071 38.000 0.119 0.000 1.289 933 I HN 0.841 nan 8.210 nan 0.000 0.441 934 T N 3.737 118.428 114.554 0.228 0.000 2.888 934 T HA 0.232 4.582 4.350 -0.001 0.000 0.284 934 T C -0.921 174.005 174.700 0.377 0.000 1.017 934 T CA -0.472 61.779 62.100 0.252 0.000 1.022 934 T CB 1.206 70.217 68.868 0.237 0.000 1.013 934 T HN 0.511 nan 8.240 nan 0.000 0.465 935 D N 4.441 125.034 120.400 0.323 0.000 2.473 935 D HA 0.313 4.952 4.640 -0.001 0.000 0.226 935 D C -1.389 175.027 176.300 0.193 0.000 1.089 935 D CA -2.298 51.893 54.000 0.318 0.000 0.883 935 D CB 1.729 42.704 40.800 0.292 0.000 1.029 935 D HN 0.265 nan 8.370 nan 0.000 0.517 936 P HA -0.126 nan 4.420 nan 0.000 0.228 936 P C 1.088 178.434 177.300 0.076 0.000 1.151 936 P CA 0.597 63.803 63.100 0.175 0.000 0.770 936 P CB 0.100 31.953 31.700 0.256 0.000 0.786 937 R N -0.138 120.373 120.500 0.019 0.000 2.323 937 R HA 0.197 4.537 4.340 -0.001 0.000 0.198 937 R C 1.340 177.654 176.300 0.022 0.000 0.988 937 R CA 0.532 56.630 56.100 -0.005 0.000 1.041 937 R CB -1.160 29.107 30.300 -0.055 0.000 0.926 937 R HN 0.262 nan 8.270 nan 0.000 0.476 938 L N 0.891 122.144 121.223 0.049 0.000 2.334 938 L HA 0.464 4.803 4.340 -0.001 0.000 0.270 938 L C -2.081 174.820 176.870 0.051 0.000 1.018 938 L CA -2.563 52.307 54.840 0.050 0.000 0.811 938 L CB 2.175 44.273 42.059 0.065 0.000 1.271 938 L HN 0.081 nan 8.230 nan 0.000 0.443 939 P HA 0.018 nan 4.420 nan 0.000 0.271 939 P C -0.423 176.901 177.300 0.040 0.000 1.233 939 P CA 0.387 63.508 63.100 0.036 0.000 0.764 939 P CB 0.998 32.714 31.700 0.027 0.000 0.825 940 D N 2.728 123.153 120.400 0.041 0.000 3.070 940 D HA -0.214 4.426 4.640 -0.001 0.000 0.210 940 D C 0.273 176.604 176.300 0.052 0.000 1.103 940 D CA 1.218 55.242 54.000 0.040 0.000 0.980 940 D CB -2.281 38.539 40.800 0.033 0.000 1.100 940 D HN 0.813 nan 8.370 nan 0.000 0.423 941 N N -1.097 117.648 118.700 0.075 0.000 2.671 941 N HA -0.162 4.577 4.740 -0.001 0.000 0.261 941 N C -2.454 173.116 175.510 0.100 0.000 1.053 941 N CA 0.507 53.622 53.050 0.107 0.000 0.732 941 N CB 0.048 38.594 38.487 0.097 0.000 0.887 941 N HN 0.295 nan 8.380 nan 0.000 0.546 942 P HA 0.137 nan 4.420 nan 0.000 0.278 942 P C 0.310 177.667 177.300 0.096 0.000 1.238 942 P CA -0.140 63.011 63.100 0.085 0.000 0.794 942 P CB 0.735 32.474 31.700 0.066 0.000 0.955 943 I N 3.886 124.499 120.570 0.073 0.000 2.581 943 I HA -0.035 4.134 4.170 -0.001 0.000 0.285 943 I C 1.902 178.047 176.117 0.046 0.000 1.129 943 I CA 0.242 61.569 61.300 0.045 0.000 1.397 943 I CB 0.141 38.138 38.000 -0.005 0.000 1.399 943 I HN 0.355 nan 8.210 nan 0.000 0.537 944 I N 3.834 124.454 120.570 0.083 0.000 3.854 944 I HA 0.312 4.482 4.170 -0.001 0.000 0.312 944 I C 0.001 176.201 176.117 0.138 0.000 1.273 944 I CA 0.314 61.675 61.300 0.102 0.000 1.298 944 I CB 0.561 38.641 38.000 0.133 0.000 1.071 944 I HN 0.334 nan 8.210 nan 0.000 0.428 945 F N 2.195 122.114 119.950 -0.050 0.000 2.588 945 F HA 0.762 5.289 4.527 -0.001 0.000 0.314 945 F C -1.412 174.295 175.800 -0.156 0.000 1.134 945 F CA -0.881 57.075 58.000 -0.073 0.000 0.961 945 F CB 1.789 40.763 39.000 -0.044 0.000 1.239 945 F HN -0.023 nan 8.300 nan 0.000 0.448 946 A N 4.037 126.141 122.820 -1.193 0.000 2.353 946 A HA 0.615 4.935 4.320 -0.001 0.000 0.299 946 A C -0.565 176.377 177.584 -1.069 0.000 1.089 946 A CA -0.246 51.224 52.037 -0.945 0.000 0.736 946 A CB 0.848 19.527 19.000 -0.535 0.000 1.195 946 A HN 1.094 nan 8.150 nan 0.000 0.447 947 S N 1.849 116.952 115.700 -0.994 0.000 2.573 947 S HA 0.107 4.577 4.470 -0.001 0.000 0.277 947 S C 0.334 174.768 174.600 -0.276 0.000 1.346 947 S CA 0.332 58.122 58.200 -0.683 0.000 1.034 947 S CB 0.581 63.230 63.200 -0.919 0.000 0.879 947 S HN 0.576 nan 8.310 nan 0.000 0.528 948 D N 2.324 122.640 120.400 -0.140 0.000 2.123 948 D HA -0.070 4.569 4.640 -0.001 0.000 0.196 948 D C 2.653 178.947 176.300 -0.009 0.000 0.992 948 D CA 2.101 56.071 54.000 -0.051 0.000 0.833 948 D CB -0.738 40.051 40.800 -0.018 0.000 0.954 948 D HN 0.759 nan 8.370 nan 0.000 0.455 949 R N 0.503 121.004 120.500 0.001 0.000 2.117 949 R HA -0.191 4.149 4.340 -0.001 0.000 0.243 949 R C 2.189 178.509 176.300 0.034 0.000 1.143 949 R CA 1.764 57.877 56.100 0.021 0.000 0.968 949 R CB -1.987 28.346 30.300 0.055 0.000 0.863 949 R HN 0.367 nan 8.270 nan 0.000 0.444 950 F N 1.218 121.109 119.950 -0.098 0.000 2.069 950 F HA -0.098 4.428 4.527 -0.001 0.000 0.298 950 F C 2.179 177.965 175.800 -0.023 0.000 1.113 950 F CA 1.949 59.911 58.000 -0.063 0.000 1.214 950 F CB -0.242 38.689 39.000 -0.114 0.000 0.978 950 F HN 0.129 nan 8.300 nan 0.000 0.474 951 L N -0.048 121.219 121.223 0.073 0.000 2.079 951 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 951 L C 2.446 179.271 176.870 -0.076 0.000 1.081 951 L CA 1.845 56.689 54.840 0.007 0.000 0.752 951 L CB -0.886 41.209 42.059 0.059 0.000 0.896 951 L HN 0.299 nan 8.230 nan 0.000 0.433 952 E N 0.544 120.699 120.200 -0.074 0.000 2.007 952 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 952 E C 2.151 178.665 176.600 -0.144 0.000 0.999 952 E CA 1.277 57.627 56.400 -0.085 0.000 0.811 952 E CB -0.114 29.550 29.700 -0.061 0.000 0.762 952 E HN 0.259 nan 8.360 nan 0.000 0.450 953 L N 0.824 121.929 121.223 -0.197 0.000 1.990 953 L HA -0.207 4.132 4.340 -0.001 0.000 0.213 953 L C 2.434 179.104 176.870 -0.333 0.000 1.072 953 L CA 2.843 57.500 54.840 -0.305 0.000 0.755 953 L CB -1.035 40.816 42.059 -0.347 0.000 0.889 953 L HN 0.374 nan 8.230 nan 0.000 0.432 954 T N -4.310 110.045 114.554 -0.332 0.000 3.113 954 T HA 0.044 4.393 4.350 -0.001 0.000 0.256 954 T C 0.889 175.584 174.700 -0.009 0.000 1.131 954 T CA 0.512 62.536 62.100 -0.127 0.000 1.074 954 T CB -0.403 68.342 68.868 -0.204 0.000 0.944 954 T HN 0.633 nan 8.240 nan 0.000 0.516 955 E N -0.851 119.295 120.200 -0.089 0.000 3.673 955 E HA -0.222 4.128 4.350 -0.001 0.000 0.309 955 E C -0.718 175.803 176.600 -0.133 0.000 0.819 955 E CA 0.664 56.996 56.400 -0.114 0.000 1.111 955 E CB -2.137 27.470 29.700 -0.155 0.000 1.561 955 E HN 0.673 nan 8.360 nan 0.000 0.450 956 Y N 0.135 120.411 120.300 -0.041 0.000 2.340 956 Y HA 0.424 4.974 4.550 -0.001 0.000 0.327 956 Y C 1.247 177.142 175.900 -0.009 0.000 1.321 956 Y CA 0.202 58.299 58.100 -0.004 0.000 1.433 956 Y CB 1.215 39.706 38.460 0.051 0.000 1.373 956 Y HN -0.173 nan 8.280 nan 0.000 0.538 957 T N -0.108 114.559 114.554 0.188 0.000 2.940 957 T HA 0.248 4.597 4.350 -0.001 0.000 0.288 957 T C 1.041 175.790 174.700 0.081 0.000 1.033 957 T CA -0.656 61.497 62.100 0.089 0.000 1.033 957 T CB 1.178 70.072 68.868 0.043 0.000 1.079 957 T HN 0.709 nan 8.240 nan 0.000 0.496 958 R N 1.124 121.647 120.500 0.039 0.000 2.096 958 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 958 R C 1.478 177.774 176.300 -0.006 0.000 1.127 958 R CA 1.989 58.093 56.100 0.008 0.000 0.968 958 R CB -0.042 30.243 30.300 -0.025 0.000 0.861 958 R HN 0.600 nan 8.270 nan 0.000 0.440 959 E N 0.332 120.531 120.200 -0.002 0.000 2.265 959 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 959 E C 1.579 178.165 176.600 -0.024 0.000 0.996 959 E CA 1.387 57.780 56.400 -0.011 0.000 0.832 959 E CB 0.075 29.771 29.700 -0.006 0.000 0.756 959 E HN 0.531 nan 8.360 nan 0.000 0.491 960 E N -0.243 119.946 120.200 -0.018 0.000 2.086 960 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 960 E C 2.178 178.672 176.600 -0.176 0.000 0.975 960 E CA 1.220 57.584 56.400 -0.059 0.000 0.813 960 E CB 0.076 29.792 29.700 0.028 0.000 0.768 960 E HN 0.294 nan 8.360 nan 0.000 0.457 961 V N -0.096 119.730 119.914 -0.147 0.000 2.407 961 V HA -0.010 4.110 4.120 -0.001 0.000 0.245 961 V C 1.288 177.326 176.094 -0.095 0.000 1.041 961 V CA 0.432 62.619 62.300 -0.187 0.000 1.040 961 V CB -0.756 31.093 31.823 0.044 0.000 0.671 961 V HN 0.068 nan 8.190 nan 0.000 0.455 962 L N 2.547 123.735 121.223 -0.059 0.000 2.628 962 L HA 0.393 4.732 4.340 -0.001 0.000 0.274 962 L C 1.478 178.332 176.870 -0.027 0.000 1.209 962 L CA 1.230 56.048 54.840 -0.036 0.000 0.930 962 L CB -0.157 41.886 42.059 -0.027 0.000 1.183 962 L HN 0.670 nan 8.230 nan 0.000 0.492 963 G N 2.260 111.059 108.800 -0.002 0.000 2.194 963 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.236 963 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.236 963 G C 0.196 175.100 174.900 0.006 0.000 0.987 963 G CA -0.467 44.638 45.100 0.008 0.000 0.635 963 G HN 0.587 nan 8.290 nan 0.000 0.520 964 N N 0.676 119.373 118.700 -0.005 0.000 2.417 964 N HA 0.316 5.056 4.740 -0.001 0.000 0.300 964 N C -0.549 175.026 175.510 0.109 0.000 1.102 964 N CA -0.662 52.395 53.050 0.012 0.000 0.886 964 N CB 1.084 39.507 38.487 -0.106 0.000 1.203 964 N HN 0.265 nan 8.380 nan 0.000 0.496 965 N N 0.499 119.271 118.700 0.120 0.000 2.479 965 N HA 0.002 4.742 4.740 -0.001 0.000 0.257 965 N C 0.730 176.370 175.510 0.217 0.000 1.232 965 N CA -0.144 52.978 53.050 0.120 0.000 0.920 965 N CB 0.736 39.263 38.487 0.066 0.000 1.105 965 N HN 0.452 nan 8.380 nan 0.000 0.444 966 C N 2.415 121.752 119.300 0.061 0.000 2.449 966 C HA -0.042 4.418 4.460 -0.001 0.000 0.283 966 C C 2.273 177.034 174.990 -0.382 0.000 1.453 966 C CA 0.168 59.081 59.018 -0.175 0.000 1.779 966 C CB -1.421 26.203 27.740 -0.192 0.000 1.779 966 C HN 0.778 nan 8.230 nan 0.000 0.546 967 R N 1.754 122.161 120.500 -0.155 0.000 2.303 967 R HA -0.173 4.167 4.340 -0.001 0.000 0.225 967 R C 1.645 177.859 176.300 -0.143 0.000 1.114 967 R CA 1.817 57.823 56.100 -0.157 0.000 1.007 967 R CB -1.069 29.191 30.300 -0.067 0.000 0.861 967 R HN 0.604 nan 8.270 nan 0.000 0.471 968 F N -0.193 119.718 119.950 -0.065 0.000 2.722 968 F HA 0.142 4.668 4.527 -0.001 0.000 0.298 968 F C 1.181 176.968 175.800 -0.022 0.000 1.175 968 F CA 0.276 58.242 58.000 -0.058 0.000 1.462 968 F CB -0.142 38.795 39.000 -0.104 0.000 1.111 968 F HN -0.081 nan 8.300 nan 0.000 0.592 969 L N 0.087 120.991 121.223 -0.533 0.000 2.592 969 L HA 0.164 4.504 4.340 -0.001 0.000 0.227 969 L C 0.633 177.440 176.870 -0.104 0.000 1.127 969 L CA 0.079 54.740 54.840 -0.298 0.000 0.884 969 L CB -0.384 41.432 42.059 -0.404 0.000 1.065 969 L HN 0.230 nan 8.230 nan 0.000 0.457 970 Q N -0.448 119.291 119.800 -0.101 0.000 2.227 970 Q HA 0.535 4.875 4.340 -0.001 0.000 0.245 970 Q C 0.182 176.159 176.000 -0.038 0.000 0.926 970 Q CA -0.219 55.556 55.803 -0.046 0.000 0.895 970 Q CB 1.875 30.558 28.738 -0.092 0.000 1.230 970 Q HN 0.152 nan 8.270 nan 0.000 0.450 971 G N -0.730 108.058 108.800 -0.020 0.000 3.086 971 G HA2 0.448 4.407 3.960 -0.001 0.000 0.282 971 G HA3 0.448 4.407 3.960 -0.001 0.000 0.282 971 G C 0.370 175.150 174.900 -0.198 0.000 1.343 971 G CA -0.170 44.687 45.100 -0.405 0.000 0.895 971 G HN 0.557 nan 8.290 nan 0.000 0.557 972 R N -0.922 119.413 120.500 -0.275 0.000 2.127 972 R HA 0.087 4.426 4.340 -0.001 0.000 0.238 972 R C 2.248 178.538 176.300 -0.017 0.000 1.134 972 R CA 2.280 58.312 56.100 -0.113 0.000 0.975 972 R CB -1.107 29.124 30.300 -0.115 0.000 0.865 972 R HN 1.176 nan 8.270 nan 0.000 0.447 973 G N -0.290 108.556 108.800 0.076 0.000 3.042 973 G HA2 0.123 4.083 3.960 -0.001 0.000 0.212 973 G HA3 0.123 4.083 3.960 -0.001 0.000 0.212 973 G C 0.303 175.206 174.900 0.005 0.000 1.166 973 G CA 0.473 45.610 45.100 0.062 0.000 0.767 973 G HN 0.471 nan 8.290 nan 0.000 0.546 974 T N 2.097 116.664 114.554 0.022 0.000 2.761 974 T HA 0.119 4.469 4.350 -0.001 0.000 0.287 974 T C -0.028 174.656 174.700 -0.028 0.000 0.931 974 T CA -0.234 61.840 62.100 -0.044 0.000 1.164 974 T CB 1.131 69.977 68.868 -0.037 0.000 0.876 974 T HN 0.169 nan 8.240 nan 0.000 0.534 975 D N 2.407 122.799 120.400 -0.014 0.000 2.493 975 D HA -0.030 4.609 4.640 -0.001 0.000 0.240 975 D C 1.189 177.491 176.300 0.004 0.000 1.142 975 D CA 0.068 54.078 54.000 0.016 0.000 0.872 975 D CB 0.658 41.493 40.800 0.057 0.000 1.173 975 D HN 0.432 nan 8.370 nan 0.000 0.467 976 R N 2.825 123.327 120.500 0.003 0.000 2.193 976 R HA -0.077 4.262 4.340 -0.001 0.000 0.213 976 R C 2.146 178.448 176.300 0.004 0.000 1.055 976 R CA 1.232 57.329 56.100 -0.004 0.000 0.995 976 R CB -0.082 30.214 30.300 -0.006 0.000 0.893 976 R HN 0.471 nan 8.270 nan 0.000 0.459 977 K N 0.903 121.313 120.400 0.015 0.000 2.148 977 K HA 0.039 4.359 4.320 -0.001 0.000 0.204 977 K C 1.996 178.612 176.600 0.026 0.000 1.050 977 K CA 1.346 57.645 56.287 0.021 0.000 0.942 977 K CB -0.604 31.912 32.500 0.027 0.000 0.724 977 K HN 0.301 nan 8.250 nan 0.000 0.446 978 A N 0.641 123.480 122.820 0.032 0.000 1.898 978 A HA 0.044 4.364 4.320 -0.001 0.000 0.216 978 A C 2.495 180.090 177.584 0.018 0.000 1.181 978 A CA 1.661 53.724 52.037 0.042 0.000 0.620 978 A CB -0.334 18.701 19.000 0.058 0.000 0.819 978 A HN 0.324 nan 8.150 nan 0.000 0.442 979 V N -0.117 119.791 119.914 -0.010 0.000 2.809 979 V HA -0.170 3.950 4.120 -0.001 0.000 0.256 979 V C 3.120 179.201 176.094 -0.022 0.000 1.080 979 V CA 2.083 64.361 62.300 -0.037 0.000 1.102 979 V CB -1.393 30.398 31.823 -0.054 0.000 0.705 979 V HN 0.785 nan 8.190 nan 0.000 0.475 980 Q N 0.064 119.861 119.800 -0.004 0.000 2.172 980 Q HA -0.061 4.278 4.340 -0.001 0.000 0.200 980 Q C 2.128 178.134 176.000 0.010 0.000 0.964 980 Q CA 1.731 57.534 55.803 0.001 0.000 0.855 980 Q CB -0.576 28.166 28.738 0.007 0.000 0.918 980 Q HN 0.696 nan 8.270 nan 0.000 0.444 981 L N -0.268 120.969 121.223 0.023 0.000 1.988 981 L HA -0.097 4.242 4.340 -0.001 0.000 0.207 981 L C 2.708 179.603 176.870 0.042 0.000 1.071 981 L CA 1.365 56.229 54.840 0.039 0.000 0.744 981 L CB -0.569 41.526 42.059 0.059 0.000 0.893 981 L HN 0.366 nan 8.230 nan 0.000 0.433 982 I N -0.296 120.302 120.570 0.046 0.000 2.236 982 I HA -0.356 3.813 4.170 -0.001 0.000 0.249 982 I C 2.867 178.977 176.117 -0.011 0.000 1.102 982 I CA 1.385 62.714 61.300 0.047 0.000 1.365 982 I CB -0.417 37.573 38.000 -0.016 0.000 1.051 982 I HN 0.309 nan 8.210 nan 0.000 0.420 983 R N 0.857 121.343 120.500 -0.023 0.000 2.073 983 R HA -0.166 4.173 4.340 -0.001 0.000 0.229 983 R C 1.875 178.167 176.300 -0.014 0.000 1.120 983 R CA 1.712 57.792 56.100 -0.033 0.000 0.967 983 R CB -0.073 30.211 30.300 -0.027 0.000 0.862 983 R HN 0.265 nan 8.270 nan 0.000 0.436 984 D N 0.453 120.856 120.400 0.005 0.000 2.097 984 D HA -0.137 4.502 4.640 -0.001 0.000 0.195 984 D C 1.740 178.057 176.300 0.028 0.000 0.989 984 D CA 1.589 55.600 54.000 0.018 0.000 0.827 984 D CB -0.337 40.478 40.800 0.025 0.000 0.966 984 D HN 0.360 nan 8.370 nan 0.000 0.456 985 A N 0.651 123.490 122.820 0.031 0.000 1.851 985 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 985 A C 2.571 180.178 177.584 0.039 0.000 1.195 985 A CA 1.815 53.880 52.037 0.047 0.000 0.622 985 A CB -0.995 18.039 19.000 0.056 0.000 0.831 985 A HN 0.142 nan 8.150 nan 0.000 0.444 986 V N 0.341 120.216 119.914 -0.065 0.000 2.324 986 V HA -0.303 3.816 4.120 -0.001 0.000 0.250 986 V C 3.165 179.291 176.094 0.052 0.000 1.060 986 V CA 3.068 65.253 62.300 -0.191 0.000 1.042 986 V CB -1.398 30.229 31.823 -0.327 0.000 0.650 986 V HN 0.814 nan 8.190 nan 0.000 0.450 987 K N 0.069 120.493 120.400 0.039 0.000 1.991 987 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 987 K C 2.194 178.847 176.600 0.088 0.000 1.045 987 K CA 1.786 58.114 56.287 0.068 0.000 0.937 987 K CB -1.385 31.137 32.500 0.036 0.000 0.720 987 K HN 0.656 nan 8.250 nan 0.000 0.438 988 E N 0.765 121.009 120.200 0.073 0.000 2.472 988 E HA -0.081 4.269 4.350 -0.001 0.000 0.200 988 E C 0.629 177.288 176.600 0.098 0.000 1.046 988 E CA 0.761 57.203 56.400 0.070 0.000 0.871 988 E CB -0.815 28.918 29.700 0.054 0.000 0.806 988 E HN 0.649 nan 8.360 nan 0.000 0.533 989 Q N -0.869 119.028 119.800 0.161 0.000 2.451 989 Q HA -0.228 4.112 4.340 -0.001 0.000 0.305 989 Q C -0.169 175.934 176.000 0.171 0.000 1.345 989 Q CA 0.923 56.867 55.803 0.235 0.000 0.854 989 Q CB -1.620 27.207 28.738 0.147 0.000 1.162 989 Q HN 0.728 nan 8.270 nan 0.000 0.440 990 R N -0.281 120.311 120.500 0.155 0.000 2.943 990 R HA 0.573 4.912 4.340 -0.001 0.000 0.246 990 R C -0.546 175.821 176.300 0.112 0.000 1.201 990 R CA -1.191 54.973 56.100 0.107 0.000 1.056 990 R CB 0.957 31.301 30.300 0.074 0.000 1.243 990 R HN -0.048 nan 8.270 nan 0.000 0.498 991 D N 0.877 121.321 120.400 0.074 0.000 2.312 991 D HA 0.430 5.069 4.640 -0.001 0.000 0.248 991 D C -0.489 175.844 176.300 0.054 0.000 1.086 991 D CA -0.219 53.808 54.000 0.044 0.000 0.948 991 D CB 1.899 42.726 40.800 0.044 0.000 1.162 991 D HN 0.314 nan 8.370 nan 0.000 0.446 992 V N -2.016 117.920 119.914 0.037 0.000 3.077 992 V HA 0.572 4.691 4.120 -0.001 0.000 0.299 992 V C -0.735 175.412 176.094 0.088 0.000 1.276 992 V CA -0.796 61.549 62.300 0.075 0.000 0.993 992 V CB 1.895 33.774 31.823 0.094 0.000 1.076 992 V HN 0.440 nan 8.190 nan 0.000 0.434 993 T N 3.116 117.740 114.554 0.116 0.000 2.864 993 T HA 0.717 5.066 4.350 -0.001 0.000 0.310 993 T C -0.518 174.258 174.700 0.126 0.000 1.040 993 T CA -0.386 61.782 62.100 0.114 0.000 0.977 993 T CB 1.173 70.081 68.868 0.066 0.000 0.976 993 T HN 0.830 nan 8.240 nan 0.000 0.459 994 V N 3.411 123.445 119.914 0.199 0.000 2.656 994 V HA 0.478 4.598 4.120 -0.001 0.000 0.307 994 V C -0.151 176.092 176.094 0.248 0.000 1.051 994 V CA -1.059 61.370 62.300 0.215 0.000 0.893 994 V CB 2.133 34.103 31.823 0.245 0.000 0.999 994 V HN 0.780 nan 8.190 nan 0.000 0.426 995 Q N 2.620 122.538 119.800 0.196 0.000 2.322 995 Q HA 0.686 5.026 4.340 -0.001 0.000 0.256 995 Q C -1.419 174.763 176.000 0.304 0.000 0.960 995 Q CA -0.091 55.857 55.803 0.241 0.000 0.934 995 Q CB 1.778 30.601 28.738 0.141 0.000 1.200 995 Q HN 0.636 nan 8.270 nan 0.000 0.435 996 V N 4.859 124.952 119.914 0.298 0.000 3.007 996 V HA 0.463 4.583 4.120 -0.001 0.000 0.311 996 V C -1.535 174.505 176.094 -0.091 0.000 1.120 996 V CA -1.017 61.369 62.300 0.143 0.000 0.980 996 V CB 2.251 34.081 31.823 0.011 0.000 1.033 996 V HN 0.816 nan 8.190 nan 0.000 0.429 997 L N 5.690 126.651 121.223 -0.437 0.000 2.260 997 L HA 0.541 4.881 4.340 -0.001 0.000 0.289 997 L C -0.098 176.323 176.870 -0.750 0.000 1.057 997 L CA 0.767 55.052 54.840 -0.926 0.000 0.811 997 L CB 0.377 41.723 42.059 -1.188 0.000 1.184 997 L HN 0.798 nan 8.230 nan 0.000 0.429 998 N N 3.025 121.098 118.700 -1.044 0.000 2.619 998 N HA 0.566 5.306 4.740 -0.001 0.000 0.294 998 N C -1.759 173.082 175.510 -1.114 0.000 1.279 998 N CA -0.698 51.812 53.050 -0.900 0.000 0.867 998 N CB 1.283 39.270 38.487 -0.833 0.000 1.329 998 N HN 0.384 nan 8.380 nan 0.000 0.557 999 Y N -0.121 119.934 120.300 -0.408 0.000 2.442 999 Y HA 0.264 4.813 4.550 -0.001 0.000 0.344 999 Y C 0.655 176.650 175.900 0.159 0.000 0.976 999 Y CA -0.982 57.052 58.100 -0.109 0.000 1.040 999 Y CB 1.448 39.867 38.460 -0.069 0.000 1.228 999 Y HN 0.499 nan 8.280 nan 0.000 0.451 1000 T N -1.894 112.883 114.554 0.372 0.000 2.689 1000 T HA 0.108 4.457 4.350 -0.001 0.000 0.308 1000 T C 1.263 176.050 174.700 0.145 0.000 1.021 1000 T CA -0.408 61.857 62.100 0.274 0.000 0.973 1000 T CB 0.728 69.665 68.868 0.116 0.000 1.113 1000 T HN 0.781 nan 8.240 nan 0.000 0.522 1001 K N -0.174 120.118 120.400 -0.179 0.000 2.155 1001 K HA 0.030 4.349 4.320 -0.001 0.000 0.203 1001 K C 2.340 178.811 176.600 -0.215 0.000 1.052 1001 K CA 1.055 57.018 56.287 -0.539 0.000 0.948 1001 K CB -0.949 30.866 32.500 -1.141 0.000 0.728 1001 K HN 0.768 nan 8.250 nan 0.000 0.448 1002 G N -0.384 108.342 108.800 -0.124 0.000 2.448 1002 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.218 1002 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.218 1002 G C 0.949 175.847 174.900 -0.003 0.000 1.135 1002 G CA 0.785 45.847 45.100 -0.062 0.000 0.784 1002 G HN 0.536 nan 8.290 nan 0.000 0.543 1003 G N -1.041 107.793 108.800 0.058 0.000 2.205 1003 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.180 1003 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.180 1003 G C 0.398 175.411 174.900 0.188 0.000 1.004 1003 G CA 0.136 45.305 45.100 0.115 0.000 0.670 1003 G HN 0.622 nan 8.290 nan 0.000 0.496 1004 R N 1.222 121.802 120.500 0.133 0.000 2.316 1004 R HA 0.611 4.950 4.340 -0.001 0.000 0.314 1004 R C 0.757 177.094 176.300 0.061 0.000 1.069 1004 R CA 0.473 56.632 56.100 0.097 0.000 0.959 1004 R CB 0.327 30.669 30.300 0.069 0.000 0.987 1004 R HN 0.488 nan 8.270 nan 0.000 0.446 1005 A N 4.767 127.520 122.820 -0.111 0.000 2.351 1005 A HA 0.488 4.807 4.320 -0.001 0.000 0.257 1005 A C -0.587 176.845 177.584 -0.253 0.000 1.087 1005 A CA -0.367 51.344 52.037 -0.544 0.000 0.798 1005 A CB 0.227 18.804 19.000 -0.705 0.000 1.033 1005 A HN 0.755 nan 8.150 nan 0.000 0.488 1006 F N -2.171 117.491 119.950 -0.480 0.000 2.665 1006 F HA 0.635 5.161 4.527 -0.001 0.000 0.308 1006 F C -1.454 174.132 175.800 -0.356 0.000 1.112 1006 F CA -1.601 56.227 58.000 -0.287 0.000 0.972 1006 F CB 0.610 39.528 39.000 -0.137 0.000 1.295 1006 F HN 0.562 nan 8.300 nan 0.000 0.440 1007 W N 2.362 123.730 121.300 0.113 0.000 2.261 1007 W HA 0.456 5.116 4.660 -0.001 0.000 0.323 1007 W C -0.093 176.558 176.519 0.220 0.000 1.243 1007 W CA 0.055 57.419 57.345 0.031 0.000 1.210 1007 W CB 1.068 30.554 29.460 0.042 0.000 1.149 1007 W HN 0.629 nan 8.180 nan 0.000 0.562 1008 N N 3.362 122.270 118.700 0.347 0.000 2.491 1008 N HA 0.171 4.911 4.740 -0.001 0.000 0.274 1008 N C -1.879 173.844 175.510 0.356 0.000 1.023 1008 N CA -0.716 52.567 53.050 0.388 0.000 0.902 1008 N CB 0.968 39.632 38.487 0.296 0.000 1.267 1008 N HN 0.382 nan 8.380 nan 0.000 0.503 1009 L N 5.166 126.579 121.223 0.317 0.000 2.401 1009 L HA 0.439 4.778 4.340 -0.001 0.000 0.283 1009 L C -1.020 176.023 176.870 0.289 0.000 1.151 1009 L CA -0.306 54.684 54.840 0.249 0.000 0.942 1009 L CB -0.925 41.230 42.059 0.161 0.000 1.283 1009 L HN 0.446 nan 8.230 nan 0.000 0.442 1010 F N 5.272 125.320 119.950 0.163 0.000 2.420 1010 F HA 0.324 4.851 4.527 -0.000 0.000 0.352 1010 F C -0.294 175.625 175.800 0.198 0.000 1.108 1010 F CA -0.202 57.897 58.000 0.165 0.000 1.162 1010 F CB 0.289 39.359 39.000 0.117 0.000 1.118 1010 F HN 0.569 nan 8.300 nan 0.000 0.510 1011 H N 7.617 126.220 119.070 -0.777 0.000 2.589 1011 H HA 0.427 4.983 4.556 -0.001 0.000 0.335 1011 H C -1.785 173.033 175.328 -0.851 0.000 1.019 1011 H CA -1.115 54.558 56.048 -0.626 0.000 1.213 1011 H CB 1.725 31.338 29.762 -0.249 0.000 1.472 1011 H HN 0.712 nan 8.280 nan 0.000 0.508 1012 L N 5.383 126.050 121.223 -0.927 0.000 2.272 1012 L HA 0.284 4.623 4.340 -0.001 0.000 0.289 1012 L C -0.945 175.649 176.870 -0.461 0.000 1.032 1012 L CA -0.293 54.198 54.840 -0.582 0.000 0.810 1012 L CB 1.356 43.292 42.059 -0.206 0.000 1.205 1012 L HN 0.640 nan 8.230 nan 0.000 0.422 1013 Q N 4.024 123.644 119.800 -0.299 0.000 2.337 1013 Q HA 0.466 4.805 4.340 -0.001 0.000 0.266 1013 Q C -1.229 174.800 176.000 0.049 0.000 1.023 1013 Q CA -0.658 55.044 55.803 -0.169 0.000 0.829 1013 Q CB 2.597 31.215 28.738 -0.201 0.000 1.306 1013 Q HN 0.475 nan 8.270 nan 0.000 0.449 1014 V N 3.868 123.804 119.914 0.037 0.000 2.334 1014 V HA 0.182 4.302 4.120 -0.001 0.000 0.267 1014 V C 0.358 176.401 176.094 -0.084 0.000 1.040 1014 V CA -0.435 61.848 62.300 -0.029 0.000 0.866 1014 V CB 0.934 32.736 31.823 -0.035 0.000 1.019 1014 V HN 0.697 nan 8.190 nan 0.000 0.468 1015 M N 5.324 124.870 119.600 -0.091 0.000 2.869 1015 M HA 0.156 4.636 4.480 -0.001 0.000 0.299 1015 M C 1.159 177.402 176.300 -0.096 0.000 1.508 1015 M CA 0.392 55.667 55.300 -0.041 0.000 1.551 1015 M CB -0.772 31.875 32.600 0.078 0.000 1.384 1015 M HN 0.542 nan 8.290 nan 0.000 0.491 1016 R N 1.457 121.902 120.500 -0.091 0.000 2.391 1016 R HA -0.053 4.287 4.340 -0.001 0.000 0.225 1016 R C -0.107 176.146 176.300 -0.077 0.000 1.079 1016 R CA -0.051 55.987 56.100 -0.102 0.000 1.147 1016 R CB -0.275 29.979 30.300 -0.076 0.000 1.103 1016 R HN 0.493 nan 8.270 nan 0.000 0.499 1017 D N 0.902 121.269 120.400 -0.056 0.000 2.503 1017 D HA -0.127 4.513 4.640 -0.001 0.000 0.280 1017 D C 0.074 176.336 176.300 -0.063 0.000 1.405 1017 D CA 0.890 54.870 54.000 -0.033 0.000 1.049 1017 D CB 0.322 41.134 40.800 0.020 0.000 1.127 1017 D HN 0.396 nan 8.370 nan 0.000 0.551 1018 E N 2.512 122.679 120.200 -0.055 0.000 1.182 1018 E HA 0.273 4.622 4.350 -0.001 0.000 0.125 1018 E C -1.287 175.287 176.600 -0.044 0.000 2.317 1018 E CA -0.636 55.728 56.400 -0.060 0.000 1.366 1018 E CB 0.255 29.907 29.700 -0.080 0.000 1.099 1018 E HN 0.222 nan 8.360 nan 0.000 0.841 1019 N N -0.065 118.609 118.700 -0.044 0.000 2.658 1019 N HA 0.382 5.122 4.740 -0.001 0.000 0.238 1019 N C -0.164 175.325 175.510 -0.035 0.000 1.495 1019 N CA 0.670 53.700 53.050 -0.034 0.000 0.883 1019 N CB 1.386 39.856 38.487 -0.028 0.000 1.463 1019 N HN 0.626 nan 8.380 nan 0.000 0.531 1020 G N 0.400 109.176 108.800 -0.040 0.000 2.981 1020 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.199 1020 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.199 1020 G C -0.440 174.428 174.900 -0.053 0.000 1.586 1020 G CA -0.450 44.627 45.100 -0.039 0.000 1.162 1020 G HN 0.311 nan 8.290 nan 0.000 0.538 1021 D N 1.246 121.609 120.400 -0.062 0.000 2.400 1021 D HA 0.404 5.044 4.640 -0.001 0.000 0.238 1021 D C 0.574 176.803 176.300 -0.119 0.000 1.157 1021 D CA 0.198 54.149 54.000 -0.082 0.000 0.889 1021 D CB 1.864 42.614 40.800 -0.083 0.000 1.199 1021 D HN 0.245 nan 8.370 nan 0.000 0.436 1022 V N 1.504 121.327 119.914 -0.151 0.000 2.498 1022 V HA 0.358 4.478 4.120 -0.001 0.000 0.279 1022 V C 1.263 177.189 176.094 -0.279 0.000 1.048 1022 V CA 0.284 62.443 62.300 -0.236 0.000 0.967 1022 V CB 0.939 32.578 31.823 -0.307 0.000 0.988 1022 V HN 0.754 nan 8.190 nan 0.000 0.473 1023 Q N 3.874 123.476 119.800 -0.330 0.000 2.471 1023 Q HA 0.347 4.686 4.340 -0.001 0.000 0.241 1023 Q C 0.240 175.802 176.000 -0.730 0.000 0.886 1023 Q CA 0.530 56.029 55.803 -0.506 0.000 0.953 1023 Q CB 0.420 28.873 28.738 -0.475 0.000 1.108 1023 Q HN 0.794 nan 8.270 nan 0.000 0.575 1024 Y N -2.697 117.478 120.300 -0.208 0.000 2.655 1024 Y HA 0.707 5.257 4.550 -0.001 0.000 0.336 1024 Y C -1.299 174.437 175.900 -0.273 0.000 1.154 1024 Y CA -1.747 56.263 58.100 -0.150 0.000 1.055 1024 Y CB 2.063 40.494 38.460 -0.049 0.000 1.295 1024 Y HN 0.190 nan 8.280 nan 0.000 0.465 1025 F N 1.833 121.922 119.950 0.233 0.000 2.529 1025 F HA 0.594 5.121 4.527 -0.001 0.000 0.320 1025 F C -0.664 175.198 175.800 0.104 0.000 1.118 1025 F CA -1.021 57.053 58.000 0.123 0.000 0.915 1025 F CB 1.517 40.584 39.000 0.112 0.000 1.161 1025 F HN 0.116 nan 8.300 nan 0.000 0.445 1026 I N 2.803 123.526 120.570 0.255 0.000 2.362 1026 I HA 0.522 4.692 4.170 -0.001 0.000 0.289 1026 I C 0.170 176.344 176.117 0.094 0.000 0.994 1026 I CA -0.577 60.803 61.300 0.133 0.000 1.158 1026 I CB 1.590 39.591 38.000 0.002 0.000 1.315 1026 I HN 0.684 nan 8.210 nan 0.000 0.451 1027 G N 5.818 114.724 108.800 0.177 0.000 2.478 1027 G HA2 0.607 4.567 3.960 -0.001 0.000 0.317 1027 G HA3 0.607 4.567 3.960 -0.001 0.000 0.317 1027 G C -0.992 174.049 174.900 0.234 0.000 1.259 1027 G CA -0.332 44.884 45.100 0.194 0.000 0.933 1027 G HN 0.322 nan 8.290 nan 0.000 0.478 1028 V N 2.559 122.536 119.914 0.105 0.000 2.448 1028 V HA 0.407 4.526 4.120 -0.001 0.000 0.295 1028 V C -0.541 175.721 176.094 0.280 0.000 1.025 1028 V CA -0.782 61.656 62.300 0.229 0.000 0.859 1028 V CB 1.472 33.403 31.823 0.179 0.000 0.988 1028 V HN 0.761 nan 8.190 nan 0.000 0.431 1029 Q N 3.409 123.428 119.800 0.365 0.000 2.293 1029 Q HA 0.613 4.952 4.340 -0.001 0.000 0.261 1029 Q C -0.844 175.318 176.000 0.270 0.000 0.960 1029 Q CA -0.238 55.794 55.803 0.382 0.000 0.882 1029 Q CB 2.102 31.105 28.738 0.442 0.000 1.275 1029 Q HN 0.674 nan 8.270 nan 0.000 0.445 1030 Q N 1.337 121.288 119.800 0.251 0.000 2.320 1030 Q HA 0.189 4.528 4.340 -0.001 0.000 0.268 1030 Q C -1.052 175.064 176.000 0.194 0.000 1.023 1030 Q CA -0.474 55.435 55.803 0.177 0.000 0.744 1030 Q CB 2.114 30.938 28.738 0.142 0.000 1.246 1030 Q HN 0.603 nan 8.270 nan 0.000 0.462 1031 E N 5.135 125.405 120.200 0.117 0.000 2.081 1031 E HA 0.102 4.452 4.350 -0.001 0.000 0.270 1031 E C -0.334 176.359 176.600 0.155 0.000 1.180 1031 E CA -0.091 56.387 56.400 0.129 0.000 0.926 1031 E CB 0.333 29.982 29.700 -0.085 0.000 1.035 1031 E HN 0.484 nan 8.360 nan 0.000 0.418 1032 M N 0.000 119.740 119.600 0.233 0.000 2.572 1032 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 1032 M CA 0.000 55.401 55.300 0.168 0.000 0.988 1032 M CB 0.000 32.681 32.600 0.135 0.000 1.302 1032 M HN 0.000 nan 8.290 nan 0.000 0.411