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 3l4h_1_A DATA FIRST_RESID 948 DATA SEQUENCE LLLQSPAVKF ITNPEFFTVL HANYSAYRVF TSSTCLKHXI LKVRRDARNF DATA SEQUENCE ERYQHNRDLV NFINXFADTR LELPRGWEIK TDQQGKSFFV DHNSRATTFI DATA SEQUENCE DPRIPLQNG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 948 L C 0.000 176.900 176.870 0.050 0.000 1.165 948 L CA 0.000 54.852 54.840 0.020 0.000 0.813 948 L CB 0.000 42.067 42.059 0.013 0.000 0.961 949 L N 1.475 122.735 121.223 0.062 0.000 4.496 949 L HA -0.289 4.052 4.340 0.001 0.000 0.419 949 L C 1.278 178.181 176.870 0.055 0.000 1.139 949 L CA 0.309 55.207 54.840 0.097 0.000 0.975 949 L CB -1.332 40.858 42.059 0.220 0.000 2.099 949 L HN 0.620 nan 8.230 nan 0.000 0.818 950 L N -0.189 121.050 121.223 0.027 0.000 2.265 950 L HA -0.167 4.174 4.340 0.001 0.000 0.215 950 L C 2.140 179.000 176.870 -0.018 0.000 1.117 950 L CA 1.359 56.197 54.840 -0.003 0.000 0.782 950 L CB -0.187 41.869 42.059 -0.006 0.000 0.914 950 L HN 0.429 nan 8.230 nan 0.000 0.441 951 Q N -0.480 119.321 119.800 0.002 0.000 2.220 951 Q HA 0.145 4.485 4.340 0.001 0.000 0.205 951 Q C 0.682 176.694 176.000 0.021 0.000 0.865 951 Q CA 0.005 55.812 55.803 0.006 0.000 0.960 951 Q CB 0.285 29.035 28.738 0.020 0.000 1.097 951 Q HN 0.452 nan 8.270 nan 0.000 0.493 952 S N 0.329 116.033 115.700 0.007 0.000 2.579 952 S HA 0.166 4.636 4.470 0.001 0.000 0.275 952 S C -1.806 172.758 174.600 -0.060 0.000 1.345 952 S CA -0.882 57.333 58.200 0.024 0.000 1.031 952 S CB 1.070 64.271 63.200 0.001 0.000 0.892 952 S HN -0.117 nan 8.310 nan 0.000 0.529 953 P HA -0.091 nan 4.420 nan 0.000 0.215 953 P C 1.604 178.803 177.300 -0.169 0.000 1.153 953 P CA 1.931 64.951 63.100 -0.134 0.000 0.853 953 P CB -0.201 31.353 31.700 -0.244 0.000 0.788 954 A N -0.802 121.856 122.820 -0.270 0.000 1.902 954 A HA -0.149 4.172 4.320 0.001 0.000 0.217 954 A C 2.333 179.637 177.584 -0.466 0.000 1.181 954 A CA 1.736 53.548 52.037 -0.374 0.000 0.623 954 A CB -1.651 16.948 19.000 -0.669 0.000 0.818 954 A HN 0.031 nan 8.150 nan 0.000 0.443 955 V N 0.065 119.632 119.914 -0.577 0.000 2.358 955 V HA -0.252 3.869 4.120 0.001 0.000 0.246 955 V C 2.430 178.387 176.094 -0.228 0.000 1.047 955 V CA 2.283 64.351 62.300 -0.388 0.000 1.035 955 V CB -0.646 31.022 31.823 -0.258 0.000 0.658 955 V HN 0.542 nan 8.190 nan 0.000 0.452 956 K N -0.627 119.678 120.400 -0.159 0.000 2.063 956 K HA -0.217 4.103 4.320 0.001 0.000 0.208 956 K C 2.080 178.641 176.600 -0.065 0.000 1.048 956 K CA 2.049 58.281 56.287 -0.092 0.000 0.928 956 K CB -0.350 32.115 32.500 -0.058 0.000 0.713 956 K HN 0.471 nan 8.250 nan 0.000 0.442 957 F N 1.523 121.345 119.950 -0.214 0.000 2.098 957 F HA -0.072 4.456 4.527 0.001 0.000 0.294 957 F C 1.834 177.503 175.800 -0.220 0.000 1.107 957 F CA 1.146 59.027 58.000 -0.198 0.000 1.234 957 F CB -0.318 38.547 39.000 -0.224 0.000 1.002 957 F HN -0.141 nan 8.300 nan 0.000 0.472 958 I N 0.350 120.565 120.570 -0.592 0.000 2.286 958 I HA -0.258 3.913 4.170 0.001 0.000 0.248 958 I C 2.055 177.645 176.117 -0.878 0.000 1.115 958 I CA 1.832 62.510 61.300 -1.036 0.000 1.392 958 I CB -0.645 36.971 38.000 -0.640 0.000 1.065 958 I HN 0.369 nan 8.210 nan 0.000 0.418 959 T N -2.518 111.754 114.554 -0.469 0.000 3.122 959 T HA 0.069 4.419 4.350 0.001 0.000 0.250 959 T C 0.771 175.345 174.700 -0.210 0.000 1.067 959 T CA -0.396 61.517 62.100 -0.311 0.000 0.966 959 T CB -0.538 68.212 68.868 -0.197 0.000 1.002 959 T HN 0.172 nan 8.240 nan 0.000 0.542 960 N N 2.233 120.807 118.700 -0.210 0.000 2.479 960 N HA 0.099 4.839 4.740 0.001 0.000 0.257 960 N C -1.758 173.708 175.510 -0.073 0.000 1.232 960 N CA -1.356 51.629 53.050 -0.109 0.000 0.920 960 N CB 1.572 40.013 38.487 -0.076 0.000 1.105 960 N HN -0.077 nan 8.380 nan 0.000 0.444 961 P HA -0.117 nan 4.420 nan 0.000 0.217 961 P C 0.143 177.453 177.300 0.017 0.000 1.151 961 P CA 1.388 64.489 63.100 0.002 0.000 0.849 961 P CB 0.274 31.976 31.700 0.003 0.000 0.787 962 E N -2.387 117.808 120.200 -0.009 0.000 2.451 962 E HA 0.074 4.424 4.350 0.001 0.000 0.194 962 E C 1.201 177.744 176.600 -0.094 0.000 1.027 962 E CA -0.377 56.010 56.400 -0.021 0.000 0.914 962 E CB -0.674 29.017 29.700 -0.015 0.000 1.054 962 E HN 0.293 nan 8.360 nan 0.000 0.461 963 F N 0.621 120.374 119.950 -0.329 0.000 2.091 963 F HA -0.257 4.270 4.527 0.000 0.000 0.299 963 F C 1.536 176.996 175.800 -0.567 0.000 1.103 963 F CA 1.536 59.169 58.000 -0.612 0.000 1.228 963 F CB -0.177 38.293 39.000 -0.883 0.000 0.984 963 F HN -0.046 nan 8.300 nan 0.000 0.477 964 F N 0.461 120.155 119.950 -0.426 0.000 2.259 964 F HA -0.106 4.422 4.527 0.001 0.000 0.298 964 F C 2.501 177.870 175.800 -0.717 0.000 1.088 964 F CA 1.611 59.193 58.000 -0.697 0.000 1.358 964 F CB -1.347 37.410 39.000 -0.405 0.000 1.040 964 F HN -0.104 nan 8.300 nan 0.000 0.505 965 T N -0.366 114.070 114.554 -0.196 0.000 2.684 965 T HA -0.160 4.190 4.350 0.001 0.000 0.267 965 T C 2.280 176.910 174.700 -0.117 0.000 1.036 965 T CA 1.591 63.630 62.100 -0.102 0.000 1.148 965 T CB -0.673 68.180 68.868 -0.025 0.000 0.863 965 T HN 0.039 nan 8.240 nan 0.000 0.436 966 V N 1.542 121.353 119.914 -0.172 0.000 2.407 966 V HA -0.103 4.017 4.120 0.001 0.000 0.248 966 V C 2.386 178.474 176.094 -0.010 0.000 1.055 966 V CA 1.252 63.509 62.300 -0.071 0.000 1.049 966 V CB -0.701 31.093 31.823 -0.049 0.000 0.662 966 V HN 0.323 nan 8.190 nan 0.000 0.455 967 L N 0.234 121.261 121.223 -0.326 0.000 2.017 967 L HA -0.201 4.140 4.340 0.001 0.000 0.208 967 L C 2.333 179.286 176.870 0.139 0.000 1.073 967 L CA 2.164 56.930 54.840 -0.124 0.000 0.745 967 L CB -0.926 40.760 42.059 -0.622 0.000 0.894 967 L HN 0.462 nan 8.230 nan 0.000 0.432 968 H N -1.134 117.975 119.070 0.066 0.000 2.495 968 H HA 0.087 4.643 4.556 0.001 0.000 0.287 968 H C 2.006 177.350 175.328 0.027 0.000 1.033 968 H CA 0.502 56.566 56.048 0.028 0.000 1.307 968 H CB -0.002 29.737 29.762 -0.039 0.000 1.401 968 H HN 0.524 nan 8.280 nan 0.000 0.555 969 A N 0.737 123.652 122.820 0.158 0.000 2.209 969 A HA -0.085 4.235 4.320 0.001 0.000 0.212 969 A C 1.028 178.686 177.584 0.123 0.000 1.158 969 A CA 0.397 52.503 52.037 0.116 0.000 0.742 969 A CB 0.018 19.068 19.000 0.083 0.000 0.790 969 A HN 0.231 nan 8.150 nan 0.000 0.472 970 N N -0.635 118.160 118.700 0.158 0.000 2.696 970 N HA 0.145 4.885 4.740 0.001 0.000 0.246 970 N C 0.112 175.727 175.510 0.175 0.000 1.057 970 N CA -0.633 52.476 53.050 0.098 0.000 0.867 970 N CB 0.328 38.779 38.487 -0.060 0.000 1.141 970 N HN 0.264 nan 8.380 nan 0.000 0.517 971 Y N 3.158 123.507 120.300 0.083 0.000 2.151 971 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 971 Y C 1.839 177.859 175.900 0.200 0.000 1.166 971 Y CA 2.080 60.264 58.100 0.140 0.000 1.163 971 Y CB -0.006 38.500 38.460 0.076 0.000 0.974 971 Y HN 0.473 nan 8.280 nan 0.000 0.511 972 S N -0.029 115.724 115.700 0.089 0.000 2.406 972 S HA -0.089 4.381 4.470 0.001 0.000 0.228 972 S C 2.206 176.817 174.600 0.017 0.000 1.020 972 S CA 0.762 58.960 58.200 -0.004 0.000 0.965 972 S CB -0.590 62.641 63.200 0.051 0.000 0.798 972 S HN 0.628 nan 8.310 nan 0.000 0.488 973 A N 0.517 123.356 122.820 0.032 0.000 1.929 973 A HA -0.063 4.257 4.320 0.001 0.000 0.216 973 A C 1.894 179.715 177.584 0.395 0.000 1.176 973 A CA 1.256 53.385 52.037 0.153 0.000 0.628 973 A CB -0.895 17.998 19.000 -0.177 0.000 0.816 973 A HN 0.586 nan 8.150 nan 0.000 0.444 974 Y N 0.657 121.060 120.300 0.172 0.000 2.165 974 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 974 Y C 2.476 178.453 175.900 0.128 0.000 1.155 974 Y CA 2.138 60.359 58.100 0.202 0.000 1.164 974 Y CB -0.257 38.293 38.460 0.150 0.000 0.978 974 Y HN 0.231 nan 8.280 nan 0.000 0.513 975 R N -0.558 119.869 120.500 -0.122 0.000 2.081 975 R HA -0.156 4.185 4.340 0.001 0.000 0.235 975 R C 2.216 178.465 176.300 -0.086 0.000 1.131 975 R CA 1.688 57.666 56.100 -0.202 0.000 0.960 975 R CB -0.737 29.435 30.300 -0.213 0.000 0.856 975 R HN 0.292 nan 8.270 nan 0.000 0.436 976 V N 0.788 120.732 119.914 0.050 0.000 2.287 976 V HA -0.272 3.849 4.120 0.001 0.000 0.248 976 V C 1.962 178.069 176.094 0.022 0.000 1.053 976 V CA 1.946 64.302 62.300 0.094 0.000 1.027 976 V CB -0.554 31.428 31.823 0.265 0.000 0.646 976 V HN 0.231 nan 8.190 nan 0.000 0.447 977 F N 1.119 121.011 119.950 -0.097 0.000 2.075 977 F HA -0.207 4.320 4.527 0.000 0.000 0.297 977 F C 2.460 178.146 175.800 -0.189 0.000 1.113 977 F CA 2.385 60.249 58.000 -0.227 0.000 1.218 977 F CB -0.555 38.403 39.000 -0.070 0.000 0.984 977 F HN 0.093 nan 8.300 nan 0.000 0.472 978 T N -0.597 113.869 114.554 -0.146 0.000 2.857 978 T HA -0.140 4.210 4.350 0.001 0.000 0.266 978 T C 2.117 176.659 174.700 -0.263 0.000 1.048 978 T CA 1.632 63.569 62.100 -0.272 0.000 1.139 978 T CB -0.481 68.085 68.868 -0.504 0.000 0.874 978 T HN 0.445 nan 8.240 nan 0.000 0.455 979 S N 0.290 115.865 115.700 -0.209 0.000 2.501 979 S HA 0.175 4.646 4.470 0.001 0.000 0.220 979 S C 1.091 175.601 174.600 -0.151 0.000 0.997 979 S CA -0.259 57.851 58.200 -0.149 0.000 0.919 979 S CB -0.016 63.125 63.200 -0.099 0.000 0.778 979 S HN 0.239 nan 8.310 nan 0.000 0.523 980 S N 1.533 117.117 115.700 -0.194 0.000 2.525 980 S HA 0.441 4.911 4.470 0.001 0.000 0.278 980 S C 1.235 175.704 174.600 -0.219 0.000 1.234 980 S CA -0.029 58.065 58.200 -0.176 0.000 1.058 980 S CB 1.283 64.388 63.200 -0.159 0.000 0.983 980 S HN 0.542 nan 8.310 nan 0.000 0.495 981 T N 1.470 115.926 114.554 -0.163 0.000 2.866 981 T HA -0.052 4.298 4.350 0.001 0.000 0.250 981 T C 2.013 176.629 174.700 -0.140 0.000 1.033 981 T CA 1.047 63.054 62.100 -0.154 0.000 1.145 981 T CB -1.076 67.718 68.868 -0.123 0.000 0.866 981 T HN 0.650 nan 8.240 nan 0.000 0.434 982 C N 1.299 120.521 119.300 -0.130 0.000 2.429 982 C HA 0.130 4.590 4.460 0.001 0.000 0.277 982 C C 2.661 177.582 174.990 -0.116 0.000 1.262 982 C CA 0.540 59.488 59.018 -0.116 0.000 1.733 982 C CB -1.575 26.093 27.740 -0.120 0.000 2.010 982 C HN 0.598 nan 8.230 nan 0.000 0.483 983 L N 1.843 122.972 121.223 -0.155 0.000 2.027 983 L HA -0.123 4.217 4.340 0.001 0.000 0.206 983 L C 2.542 179.275 176.870 -0.228 0.000 1.074 983 L CA 2.152 56.882 54.840 -0.182 0.000 0.745 983 L CB -0.825 41.111 42.059 -0.205 0.000 0.898 983 L HN 0.327 nan 8.230 nan 0.000 0.433 984 K N -1.124 119.056 120.400 -0.367 0.000 2.063 984 K HA -0.253 4.067 4.320 0.001 0.000 0.208 984 K C 1.138 177.638 176.600 -0.167 0.000 1.048 984 K CA 1.185 57.151 56.287 -0.536 0.000 0.928 984 K CB -0.392 31.640 32.500 -0.779 0.000 0.713 984 K HN 0.576 nan 8.250 nan 0.000 0.442 988 L N 1.462 122.723 121.223 0.064 0.000 2.093 988 L HA -0.108 4.232 4.340 0.001 0.000 0.208 988 L C 2.431 179.287 176.870 -0.024 0.000 1.085 988 L CA 1.326 56.199 54.840 0.055 0.000 0.755 988 L CB -0.429 41.675 42.059 0.076 0.000 0.904 988 L HN 0.212 nan 8.230 nan 0.000 0.435 989 K N -0.089 120.264 120.400 -0.079 0.000 2.057 989 K HA -0.112 4.209 4.320 0.001 0.000 0.207 989 K C 2.101 178.707 176.600 0.010 0.000 1.049 989 K CA 1.144 57.405 56.287 -0.044 0.000 0.931 989 K CB -0.282 32.222 32.500 0.006 0.000 0.714 989 K HN 0.165 nan 8.250 nan 0.000 0.440 990 V N 1.393 121.340 119.914 0.054 0.000 2.358 990 V HA -0.218 3.902 4.120 0.001 0.000 0.246 990 V C 2.350 178.409 176.094 -0.058 0.000 1.047 990 V CA 1.549 63.858 62.300 0.014 0.000 1.035 990 V CB -0.462 31.407 31.823 0.075 0.000 0.658 990 V HN 0.295 nan 8.190 nan 0.000 0.452 991 R N -0.362 120.081 120.500 -0.095 0.000 2.096 991 R HA -0.177 4.163 4.340 0.001 0.000 0.235 991 R C 2.517 178.785 176.300 -0.054 0.000 1.127 991 R CA 1.731 57.761 56.100 -0.117 0.000 0.968 991 R CB -0.321 29.902 30.300 -0.129 0.000 0.861 991 R HN 0.441 nan 8.270 nan 0.000 0.440 992 R N 0.232 120.715 120.500 -0.028 0.000 2.093 992 R HA -0.068 4.272 4.340 0.001 0.000 0.224 992 R C -0.300 175.986 176.300 -0.023 0.000 1.101 992 R CA 1.229 57.319 56.100 -0.016 0.000 0.979 992 R CB 0.369 30.664 30.300 -0.007 0.000 0.877 992 R HN -0.038 nan 8.270 nan 0.000 0.441 993 D N -1.132 119.249 120.400 -0.032 0.000 2.478 993 D HA 0.206 4.846 4.640 0.001 0.000 0.240 993 D C -0.331 175.941 176.300 -0.046 0.000 1.364 993 D CA -0.184 53.795 54.000 -0.036 0.000 0.987 993 D CB 1.867 42.647 40.800 -0.034 0.000 1.328 993 D HN 0.157 nan 8.370 nan 0.000 0.584 994 A N 3.958 126.754 122.820 -0.040 0.000 2.168 994 A HA -0.073 4.247 4.320 0.001 0.000 0.215 994 A C 1.886 179.458 177.584 -0.020 0.000 1.152 994 A CA 0.678 52.697 52.037 -0.030 0.000 0.716 994 A CB -0.181 18.798 19.000 -0.034 0.000 0.794 994 A HN 0.609 nan 8.150 nan 0.000 0.465 995 R N 0.216 120.688 120.500 -0.047 0.000 2.159 995 R HA -0.115 4.225 4.340 0.001 0.000 0.237 995 R C 1.267 177.476 176.300 -0.152 0.000 1.131 995 R CA 1.257 57.316 56.100 -0.069 0.000 0.982 995 R CB -0.323 29.936 30.300 -0.069 0.000 0.868 995 R HN 0.498 nan 8.270 nan 0.000 0.453 996 N N 0.382 118.954 118.700 -0.213 0.000 2.364 996 N HA -0.172 4.568 4.740 0.001 0.000 0.183 996 N C 1.375 176.519 175.510 -0.611 0.000 1.022 996 N CA 0.921 53.663 53.050 -0.514 0.000 0.883 996 N CB -0.171 38.047 38.487 -0.448 0.000 0.965 996 N HN 0.176 nan 8.380 nan 0.000 0.438 997 F N 2.573 122.345 119.950 -0.297 0.000 2.084 997 F HA -0.107 4.420 4.527 0.000 0.000 0.296 997 F C 2.448 178.152 175.800 -0.161 0.000 1.111 997 F CA 1.298 59.201 58.000 -0.163 0.000 1.224 997 F CB -0.265 38.693 39.000 -0.070 0.000 0.991 997 F HN -0.054 nan 8.300 nan 0.000 0.471 998 E N 0.967 121.022 120.200 -0.241 0.000 2.171 998 E HA -0.252 4.098 4.350 0.001 0.000 0.197 998 E C 2.280 178.660 176.600 -0.366 0.000 0.997 998 E CA 1.396 57.618 56.400 -0.297 0.000 0.810 998 E CB -0.232 29.409 29.700 -0.099 0.000 0.738 998 E HN 0.492 nan 8.360 nan 0.000 0.467 999 R N -0.946 119.319 120.500 -0.391 0.000 2.115 999 R HA -0.134 4.207 4.340 0.001 0.000 0.230 999 R C 1.306 177.492 176.300 -0.190 0.000 1.111 999 R CA 1.273 57.179 56.100 -0.324 0.000 0.976 999 R CB -0.133 29.920 30.300 -0.411 0.000 0.870 999 R HN 0.230 nan 8.270 nan 0.000 0.445 1000 Y N 1.052 121.191 120.300 -0.268 0.000 2.555 1000 Y HA 0.096 4.646 4.550 0.000 0.000 0.259 1000 Y C 1.808 177.495 175.900 -0.356 0.000 1.179 1000 Y CA -0.775 57.191 58.100 -0.223 0.000 1.230 1000 Y CB -0.512 37.865 38.460 -0.139 0.000 1.146 1000 Y HN 0.147 nan 8.280 nan 0.000 0.526 1001 Q N -0.563 118.933 119.800 -0.507 0.000 2.234 1001 Q HA -0.182 4.158 4.340 0.001 0.000 0.206 1001 Q C 0.412 176.193 176.000 -0.364 0.000 0.980 1001 Q CA 1.919 57.228 55.803 -0.822 0.000 0.869 1001 Q CB -0.379 27.798 28.738 -0.935 0.000 0.912 1001 Q HN 0.427 nan 8.270 nan 0.000 0.436 1002 H N 0.146 119.241 119.070 0.043 0.000 2.594 1002 H HA 0.198 4.755 4.556 0.001 0.000 0.279 1002 H C -0.066 175.351 175.328 0.149 0.000 1.042 1002 H CA -0.403 55.760 56.048 0.191 0.000 1.177 1002 H CB 0.021 29.919 29.762 0.227 0.000 1.524 1002 H HN 0.338 nan 8.280 nan 0.000 0.537 1003 N N 2.154 120.960 118.700 0.177 0.000 2.447 1003 N HA -0.067 4.674 4.740 0.001 0.000 0.263 1003 N C 1.124 176.709 175.510 0.125 0.000 1.226 1003 N CA -0.042 53.080 53.050 0.120 0.000 0.906 1003 N CB 0.813 39.342 38.487 0.069 0.000 1.060 1003 N HN 0.253 nan 8.380 nan 0.000 0.468 1004 R N 2.713 123.259 120.500 0.077 0.000 2.096 1004 R HA -0.106 4.234 4.340 0.001 0.000 0.235 1004 R C 0.769 177.124 176.300 0.091 0.000 1.127 1004 R CA 1.189 57.323 56.100 0.057 0.000 0.968 1004 R CB -0.049 30.250 30.300 -0.003 0.000 0.861 1004 R HN 0.677 nan 8.270 nan 0.000 0.440 1005 D N 0.895 121.343 120.400 0.081 0.000 2.144 1005 D HA -0.133 4.508 4.640 0.001 0.000 0.200 1005 D C 1.956 178.370 176.300 0.189 0.000 0.978 1005 D CA 0.718 54.780 54.000 0.104 0.000 0.833 1005 D CB -0.066 40.760 40.800 0.043 0.000 0.961 1005 D HN 0.065 nan 8.370 nan 0.000 0.470 1006 L N 0.944 122.281 121.223 0.189 0.000 2.027 1006 L HA -0.122 4.218 4.340 0.001 0.000 0.206 1006 L C 2.290 179.394 176.870 0.389 0.000 1.074 1006 L CA 1.255 56.276 54.840 0.301 0.000 0.745 1006 L CB -0.485 41.724 42.059 0.250 0.000 0.898 1006 L HN -0.178 nan 8.230 nan 0.000 0.433 1007 V N 0.519 120.621 119.914 0.314 0.000 2.287 1007 V HA -0.299 3.821 4.120 0.001 0.000 0.248 1007 V C 2.403 178.668 176.094 0.285 0.000 1.053 1007 V CA 2.003 64.498 62.300 0.325 0.000 1.027 1007 V CB -0.906 31.106 31.823 0.314 0.000 0.646 1007 V HN 0.535 nan 8.190 nan 0.000 0.447 1008 N N -0.385 118.462 118.700 0.245 0.000 2.188 1008 N HA -0.147 4.594 4.740 0.001 0.000 0.184 1008 N C 1.681 177.345 175.510 0.256 0.000 1.018 1008 N CA 1.503 54.675 53.050 0.204 0.000 0.858 1008 N CB -0.483 38.096 38.487 0.153 0.000 0.989 1008 N HN 0.540 nan 8.380 nan 0.000 0.426 1009 F N 2.120 122.186 119.950 0.193 0.000 2.102 1009 F HA -0.075 4.452 4.527 0.001 0.000 0.298 1009 F C 1.996 178.026 175.800 0.383 0.000 1.105 1009 F CA 1.070 59.228 58.000 0.262 0.000 1.239 1009 F CB -0.208 38.976 39.000 0.307 0.000 0.991 1009 F HN -0.134 nan 8.300 nan 0.000 0.474 1010 I N 0.463 121.208 120.570 0.291 0.000 2.315 1010 I HA -0.230 3.940 4.170 0.001 0.000 0.248 1010 I C 1.057 177.239 176.117 0.107 0.000 1.117 1010 I CA 0.711 62.135 61.300 0.207 0.000 1.404 1010 I CB -1.828 36.342 38.000 0.283 0.000 1.071 1010 I HN 0.127 nan 8.210 nan 0.000 0.419 1014 A N 0.822 123.562 122.820 -0.133 0.000 2.425 1014 A HA 0.431 4.751 4.320 0.001 0.000 0.249 1014 A C -0.300 177.212 177.584 -0.121 0.000 1.084 1014 A CA 0.272 52.213 52.037 -0.160 0.000 0.781 1014 A CB 0.163 19.070 19.000 -0.154 0.000 1.019 1014 A HN 0.146 nan 8.150 nan 0.000 0.490 1015 D N 2.215 122.541 120.400 -0.123 0.000 2.472 1015 D HA 0.235 4.875 4.640 0.001 0.000 0.234 1015 D C 1.197 177.455 176.300 -0.070 0.000 1.088 1015 D CA 0.214 54.162 54.000 -0.087 0.000 0.882 1015 D CB 0.716 41.465 40.800 -0.085 0.000 1.037 1015 D HN 0.517 nan 8.370 nan 0.000 0.520 1016 T N 0.622 115.151 114.554 -0.042 0.000 3.215 1016 T HA 0.072 4.423 4.350 0.001 0.000 0.254 1016 T C 1.460 176.152 174.700 -0.013 0.000 1.149 1016 T CA 0.167 62.257 62.100 -0.016 0.000 1.042 1016 T CB 0.006 68.883 68.868 0.015 0.000 0.966 1016 T HN 0.224 nan 8.240 nan 0.000 0.534 1017 R N 0.010 120.495 120.500 -0.024 0.000 2.240 1017 R HA 0.316 4.657 4.340 0.001 0.000 0.203 1017 R C 0.482 176.769 176.300 -0.023 0.000 1.011 1017 R CA 0.190 56.278 56.100 -0.019 0.000 1.007 1017 R CB -0.170 30.117 30.300 -0.021 0.000 0.911 1017 R HN 0.422 nan 8.270 nan 0.000 0.468 1018 L N 0.782 121.982 121.223 -0.037 0.000 2.421 1018 L HA 0.190 4.530 4.340 0.001 0.000 0.263 1018 L C 0.587 177.438 176.870 -0.032 0.000 1.122 1018 L CA -0.470 54.345 54.840 -0.042 0.000 0.804 1018 L CB 0.650 42.667 42.059 -0.069 0.000 1.150 1018 L HN 0.064 nan 8.230 nan 0.000 0.457 1019 E N 0.889 121.073 120.200 -0.026 0.000 2.383 1019 E HA 0.213 4.564 4.350 0.001 0.000 0.264 1019 E C -0.794 175.793 176.600 -0.022 0.000 1.050 1019 E CA -0.516 55.879 56.400 -0.009 0.000 0.896 1019 E CB 0.848 30.549 29.700 0.000 0.000 0.982 1019 E HN 0.346 nan 8.360 nan 0.000 0.424 1020 L N 5.216 126.445 121.223 0.010 0.000 2.426 1020 L HA 0.199 4.540 4.340 0.001 0.000 0.271 1020 L C -1.810 175.067 176.870 0.011 0.000 1.169 1020 L CA -1.797 53.043 54.840 -0.001 0.000 0.836 1020 L CB 0.185 42.310 42.059 0.110 0.000 1.112 1020 L HN 0.500 nan 8.230 nan 0.000 0.465 1021 P HA 0.001 nan 4.420 nan 0.000 0.269 1021 P C -0.573 176.862 177.300 0.224 0.000 1.215 1021 P CA -0.377 62.742 63.100 0.031 0.000 0.780 1021 P CB 0.384 32.038 31.700 -0.077 0.000 0.898 1022 R N 1.234 121.843 120.500 0.182 0.000 2.537 1022 R HA 0.171 4.511 4.340 0.001 0.000 0.281 1022 R C 1.161 177.613 176.300 0.253 0.000 0.988 1022 R CA 1.413 57.619 56.100 0.177 0.000 1.077 1022 R CB -0.937 29.430 30.300 0.111 0.000 0.932 1022 R HN 0.850 nan 8.270 nan 0.000 0.409 1023 G N 3.193 112.116 108.800 0.206 0.000 2.195 1023 G HA2 -0.258 3.702 3.960 0.001 0.000 0.246 1023 G HA3 -0.258 3.702 3.960 0.001 0.000 0.246 1023 G C -0.590 174.386 174.900 0.127 0.000 0.984 1023 G CA 0.063 45.251 45.100 0.147 0.000 0.633 1023 G HN 0.615 nan 8.290 nan 0.000 0.525 1024 W N 1.013 122.369 121.300 0.093 0.000 2.381 1024 W HA 0.719 5.378 4.660 -0.001 0.000 0.329 1024 W C 0.491 177.067 176.519 0.095 0.000 1.157 1024 W CA -0.434 56.950 57.345 0.067 0.000 1.240 1024 W CB 1.015 30.513 29.460 0.063 0.000 1.199 1024 W HN 0.198 nan 8.180 nan 0.000 0.579 1025 E N 2.641 123.004 120.200 0.271 0.000 2.293 1025 E HA 0.451 4.802 4.350 0.001 0.000 0.270 1025 E C -1.002 175.650 176.600 0.087 0.000 0.879 1025 E CA -0.642 55.865 56.400 0.178 0.000 0.756 1025 E CB 1.417 31.238 29.700 0.202 0.000 1.208 1025 E HN 0.355 nan 8.360 nan 0.000 0.428 1026 I N 2.727 123.290 120.570 -0.012 0.000 2.499 1026 I HA 0.385 4.556 4.170 0.001 0.000 0.296 1026 I C 0.050 175.922 176.117 -0.408 0.000 0.992 1026 I CA -0.595 60.535 61.300 -0.284 0.000 1.297 1026 I CB 1.154 39.016 38.000 -0.229 0.000 1.410 1026 I HN 0.341 nan 8.210 nan 0.000 0.507 1027 K N 2.809 122.748 120.400 -0.768 0.000 2.435 1027 K HA 0.629 4.950 4.320 0.001 0.000 0.251 1027 K C -0.906 175.254 176.600 -0.733 0.000 0.954 1027 K CA -0.751 55.059 56.287 -0.795 0.000 0.820 1027 K CB 2.676 34.467 32.500 -1.180 0.000 1.292 1027 K HN 0.786 nan 8.250 nan 0.000 0.436 1028 T N -1.920 112.434 114.554 -0.333 0.000 2.893 1028 T HA 0.280 4.630 4.350 0.001 0.000 0.293 1028 T C -0.512 174.214 174.700 0.043 0.000 1.027 1028 T CA -0.975 61.048 62.100 -0.127 0.000 0.988 1028 T CB 1.680 70.493 68.868 -0.093 0.000 1.043 1028 T HN 0.347 nan 8.240 nan 0.000 0.461 1029 D N 1.184 121.661 120.400 0.128 0.000 2.378 1029 D HA 0.328 4.969 4.640 0.001 0.000 0.238 1029 D C 1.688 178.031 176.300 0.073 0.000 1.180 1029 D CA 0.617 54.698 54.000 0.136 0.000 0.895 1029 D CB 0.824 41.702 40.800 0.131 0.000 1.192 1029 D HN 0.825 nan 8.370 nan 0.000 0.438 1030 Q N 1.402 121.240 119.800 0.064 0.000 2.364 1030 Q HA -0.150 4.191 4.340 0.001 0.000 0.209 1030 Q C 1.415 177.435 176.000 0.035 0.000 0.977 1030 Q CA 1.285 57.113 55.803 0.041 0.000 0.885 1030 Q CB -0.383 28.377 28.738 0.036 0.000 0.941 1030 Q HN 0.409 nan 8.270 nan 0.000 0.464 1031 Q N -1.648 118.177 119.800 0.042 0.000 2.319 1031 Q HA 0.285 4.625 4.340 0.001 0.000 0.202 1031 Q C 1.241 177.263 176.000 0.037 0.000 0.896 1031 Q CA 0.560 56.384 55.803 0.034 0.000 0.942 1031 Q CB 0.828 29.585 28.738 0.032 0.000 1.083 1031 Q HN 0.915 nan 8.270 nan 0.000 0.510 1032 G N 1.755 110.580 108.800 0.042 0.000 2.143 1032 G HA2 -0.310 3.651 3.960 0.001 0.000 0.249 1032 G HA3 -0.310 3.651 3.960 0.001 0.000 0.249 1032 G C 0.176 175.106 174.900 0.049 0.000 0.981 1032 G CA 0.477 45.597 45.100 0.035 0.000 0.665 1032 G HN 0.274 nan 8.290 nan 0.000 0.528 1033 K N 0.978 121.425 120.400 0.078 0.000 2.322 1033 K HA 0.492 4.812 4.320 0.001 0.000 0.283 1033 K C 0.233 176.918 176.600 0.141 0.000 1.042 1033 K CA -0.083 56.272 56.287 0.115 0.000 0.958 1033 K CB 0.274 32.848 32.500 0.123 0.000 0.984 1033 K HN 0.114 nan 8.250 nan 0.000 0.473 1034 S N 3.767 119.530 115.700 0.105 0.000 2.541 1034 S HA 0.484 4.954 4.470 0.001 0.000 0.283 1034 S C -0.744 173.849 174.600 -0.012 0.000 1.196 1034 S CA -0.783 57.348 58.200 -0.115 0.000 1.062 1034 S CB 0.332 63.376 63.200 -0.259 0.000 1.009 1034 S HN 0.511 nan 8.310 nan 0.000 0.502 1035 F N -0.040 119.705 119.950 -0.342 0.000 2.640 1035 F HA 0.882 5.410 4.527 0.001 0.000 0.324 1035 F C -1.528 173.938 175.800 -0.557 0.000 1.077 1035 F CA -1.688 56.133 58.000 -0.299 0.000 0.965 1035 F CB 0.907 39.828 39.000 -0.133 0.000 1.351 1035 F HN 0.340 nan 8.300 nan 0.000 0.487 1036 F N 1.314 121.404 119.950 0.235 0.000 2.507 1036 F HA 0.633 5.161 4.527 0.002 0.000 0.328 1036 F C -0.826 175.090 175.800 0.193 0.000 1.136 1036 F CA -1.189 56.943 58.000 0.221 0.000 0.930 1036 F CB 2.207 41.421 39.000 0.357 0.000 1.166 1036 F HN 0.358 nan 8.300 nan 0.000 0.436 1037 V N 1.877 121.876 119.914 0.142 0.000 2.370 1037 V HA 0.298 4.418 4.120 0.001 0.000 0.283 1037 V C -0.743 174.999 176.094 -0.588 0.000 1.023 1037 V CA -0.661 61.503 62.300 -0.227 0.000 0.857 1037 V CB 1.622 33.204 31.823 -0.402 0.000 0.985 1037 V HN 0.613 nan 8.190 nan 0.000 0.443 1038 D N 2.643 122.502 120.400 -0.901 0.000 2.485 1038 D HA 0.213 4.853 4.640 0.001 0.000 0.221 1038 D C 1.031 176.897 176.300 -0.722 0.000 1.112 1038 D CA -0.274 52.882 54.000 -1.407 0.000 0.911 1038 D CB 0.443 40.214 40.800 -1.714 0.000 1.019 1038 D HN 0.558 nan 8.370 nan 0.000 0.516 1039 H N 2.460 121.296 119.070 -0.389 0.000 2.546 1039 H HA -0.006 4.551 4.556 0.001 0.000 0.277 1039 H C 1.120 176.337 175.328 -0.185 0.000 1.004 1039 H CA 0.355 56.279 56.048 -0.207 0.000 1.231 1039 H CB 0.411 30.099 29.762 -0.124 0.000 1.382 1039 H HN 0.460 nan 8.280 nan 0.000 0.580 1040 N N 0.773 119.379 118.700 -0.156 0.000 2.106 1040 N HA -0.100 4.640 4.740 0.001 0.000 0.188 1040 N C 1.539 176.994 175.510 -0.092 0.000 1.029 1040 N CA 1.553 54.542 53.050 -0.101 0.000 0.848 1040 N CB -0.009 38.416 38.487 -0.104 0.000 1.007 1040 N HN 0.317 nan 8.380 nan 0.000 0.423 1041 S N -0.106 115.504 115.700 -0.151 0.000 2.593 1041 S HA 0.293 4.764 4.470 0.001 0.000 0.236 1041 S C 0.120 174.663 174.600 -0.095 0.000 0.991 1041 S CA -0.519 57.623 58.200 -0.097 0.000 0.963 1041 S CB 0.412 63.564 63.200 -0.079 0.000 0.865 1041 S HN 0.185 nan 8.310 nan 0.000 0.488 1042 R N 0.636 121.069 120.500 -0.112 0.000 3.333 1042 R HA -0.163 4.178 4.340 0.001 0.000 0.256 1042 R C -0.088 176.163 176.300 -0.082 0.000 1.010 1042 R CA 0.684 56.741 56.100 -0.071 0.000 0.680 1042 R CB -2.591 27.698 30.300 -0.020 0.000 1.102 1042 R HN 0.641 nan 8.270 nan 0.000 0.440 1043 A N 0.023 122.756 122.820 -0.145 0.000 2.435 1043 A HA 0.768 5.089 4.320 0.001 0.000 0.304 1043 A C -0.162 177.356 177.584 -0.110 0.000 1.064 1043 A CA -0.479 51.503 52.037 -0.092 0.000 0.727 1043 A CB 2.077 21.039 19.000 -0.063 0.000 1.284 1043 A HN 0.105 nan 8.150 nan 0.000 0.415 1044 T N 0.886 115.429 114.554 -0.019 0.000 2.887 1044 T HA 0.775 5.125 4.350 0.001 0.000 0.288 1044 T C -0.377 174.384 174.700 0.102 0.000 1.021 1044 T CA -0.322 61.792 62.100 0.023 0.000 1.000 1044 T CB 1.663 70.517 68.868 -0.022 0.000 1.034 1044 T HN 0.971 nan 8.240 nan 0.000 0.467 1045 T N 0.356 115.016 114.554 0.176 0.000 2.868 1045 T HA 0.524 4.875 4.350 0.001 0.000 0.306 1045 T C -0.613 174.225 174.700 0.231 0.000 1.224 1045 T CA -0.615 61.632 62.100 0.244 0.000 1.012 1045 T CB 0.739 69.844 68.868 0.395 0.000 1.221 1045 T HN 0.356 nan 8.240 nan 0.000 0.499 1046 F N 1.677 121.927 119.950 0.499 0.000 2.797 1046 F HA 0.479 5.006 4.527 0.000 0.000 0.302 1046 F C 0.877 176.985 175.800 0.512 0.000 1.130 1046 F CA -0.185 58.116 58.000 0.502 0.000 1.387 1046 F CB 0.065 39.273 39.000 0.347 0.000 1.107 1046 F HN 0.320 nan 8.300 nan 0.000 0.577 1047 I N 0.433 121.306 120.570 0.505 0.000 2.331 1047 I HA 0.072 4.242 4.170 0.001 0.000 0.292 1047 I C 0.212 176.146 176.117 -0.305 0.000 0.998 1047 I CA -0.714 60.700 61.300 0.191 0.000 1.267 1047 I CB 0.560 38.685 38.000 0.207 0.000 1.386 1047 I HN -0.153 nan 8.210 nan 0.000 0.476 1048 D N 9.455 129.430 120.400 -0.709 0.000 2.450 1048 D HA 0.036 4.676 4.640 0.001 0.000 0.247 1048 D C -1.392 174.378 176.300 -0.883 0.000 1.162 1048 D CA -1.516 51.633 54.000 -1.418 0.000 0.879 1048 D CB 1.485 41.812 40.800 -0.788 0.000 1.163 1048 D HN 0.314 nan 8.370 nan 0.000 0.472 1049 P HA -0.074 nan 4.420 nan 0.000 0.230 1049 P C 0.193 177.108 177.300 -0.641 0.000 1.158 1049 P CA 0.421 62.929 63.100 -0.986 0.000 0.769 1049 P CB 0.246 30.891 31.700 -1.759 0.000 0.807 1050 R N 1.191 121.379 120.500 -0.521 0.000 4.609 1050 R HA 0.288 4.628 4.340 0.001 0.000 0.235 1050 R C 0.785 176.898 176.300 -0.313 0.000 1.836 1050 R CA -0.192 55.699 56.100 -0.349 0.000 1.564 1050 R CB -0.800 29.349 30.300 -0.252 0.000 1.382 1050 R HN 0.367 nan 8.270 nan 0.000 0.776 1051 I N -3.066 117.283 120.570 -0.368 0.000 2.750 1051 I HA 0.673 4.844 4.170 0.001 0.000 0.308 1051 I C -2.486 173.397 176.117 -0.390 0.000 1.016 1051 I CA -3.282 57.752 61.300 -0.443 0.000 1.098 1051 I CB 1.539 39.168 38.000 -0.618 0.000 1.279 1051 I HN -0.111 nan 8.210 nan 0.000 0.454 1052 P HA 0.383 nan 4.420 nan 0.000 0.289 1052 P C -0.344 176.923 177.300 -0.055 0.000 1.299 1052 P CA -0.502 62.479 63.100 -0.199 0.000 0.766 1052 P CB 0.395 32.017 31.700 -0.129 0.000 1.226 1053 L N -2.208 119.024 121.223 0.016 0.000 3.548 1053 L HA -0.206 4.135 4.340 0.001 0.000 0.443 1053 L C 0.819 177.704 176.870 0.025 0.000 1.286 1053 L CA 0.092 54.968 54.840 0.060 0.000 0.863 1053 L CB -1.614 40.541 42.059 0.160 0.000 1.734 1053 L HN 0.433 nan 8.230 nan 0.000 0.873 1054 Q N -0.249 119.538 119.800 -0.021 0.000 2.408 1054 Q HA 0.175 4.515 4.340 0.001 0.000 0.205 1054 Q C 0.957 176.941 176.000 -0.026 0.000 0.919 1054 Q CA 0.628 56.408 55.803 -0.038 0.000 0.932 1054 Q CB 0.326 29.022 28.738 -0.070 0.000 1.058 1054 Q HN 0.610 nan 8.270 nan 0.000 0.517 1055 N N 0.210 118.898 118.700 -0.020 0.000 2.497 1055 N HA 0.269 5.010 4.740 0.001 0.000 0.284 1055 N C -0.025 175.477 175.510 -0.012 0.000 1.459 1055 N CA 0.667 53.708 53.050 -0.015 0.000 0.899 1055 N CB 1.647 40.126 38.487 -0.015 0.000 1.316 1055 N HN 0.183 nan 8.380 nan 0.000 0.500 1056 G N 0.000 108.792 108.800 -0.014 0.000 5.446 1056 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 1056 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1056 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 1056 G HN 0.000 nan 8.290 nan 0.000 0.925