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 2j59_1_Q DATA FIRST_RESID 931 DATA SEQUENCE AAKEGWLHFR PLVXXXXXXX XXXXXPWKQM YVVLRGHSLY LYKDKREQXX DATA SEQUENCE XXXXXQPISV NACLIDISYS ETKRKNVFRL TTSDCECLFQ AEDRDDMLAW DATA SEQUENCE IKTIQESSNL NEEDTGVTNR DLISRRIKEY NNL 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 931 A HA 0.000 nan 4.320 nan 0.000 0.244 931 A C 0.000 177.555 177.584 -0.049 0.000 1.274 931 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 931 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 932 A N 1.450 124.239 122.820 -0.051 0.000 1.929 932 A HA 0.396 4.716 4.320 0.000 0.000 0.216 932 A C 0.981 178.466 177.584 -0.165 0.000 1.176 932 A CA 2.110 54.095 52.037 -0.087 0.000 0.628 932 A CB -0.019 18.941 19.000 -0.067 0.000 0.816 932 A HN 0.948 nan 8.150 nan 0.000 0.444 933 K N -0.710 119.570 120.400 -0.200 0.000 2.578 933 K HA 0.354 4.674 4.320 0.000 0.000 0.269 933 K C -2.001 174.444 176.600 -0.259 0.000 0.941 933 K CA -0.419 55.639 56.287 -0.381 0.000 0.847 933 K CB 1.345 33.361 32.500 -0.807 0.000 1.397 933 K HN 0.487 nan 8.250 nan 0.000 0.422 934 E N 1.142 121.211 120.200 -0.219 0.000 2.390 934 E HA 0.787 5.137 4.350 0.000 0.000 0.277 934 E C -0.718 175.852 176.600 -0.049 0.000 0.939 934 E CA -1.339 55.029 56.400 -0.053 0.000 0.769 934 E CB 2.314 32.012 29.700 -0.004 0.000 1.251 934 E HN 0.720 nan 8.360 nan 0.000 0.450 935 G N 0.475 109.112 108.800 -0.272 0.000 2.340 935 G HA2 0.247 4.207 3.960 0.000 0.000 0.298 935 G HA3 0.247 4.207 3.960 0.000 0.000 0.298 935 G C -2.004 172.682 174.900 -0.355 0.000 1.498 935 G CA -1.194 43.818 45.100 -0.147 0.000 0.847 935 G HN 0.407 nan 8.290 nan 0.000 0.594 936 W N -0.138 121.184 121.300 0.036 0.000 2.190 936 W HA 0.644 5.304 4.660 -0.000 0.000 0.330 936 W C 0.489 176.988 176.519 -0.033 0.000 1.299 936 W CA -0.121 57.256 57.345 0.054 0.000 1.215 936 W CB 0.864 30.393 29.460 0.115 0.000 1.147 936 W HN 0.339 nan 8.180 nan 0.000 0.563 937 L N 2.324 123.660 121.223 0.188 0.000 2.466 937 L HA 0.308 4.648 4.340 0.000 0.000 0.258 937 L C -0.631 176.303 176.870 0.106 0.000 0.973 937 L CA -1.261 53.616 54.840 0.062 0.000 0.826 937 L CB 1.995 44.047 42.059 -0.011 0.000 1.372 937 L HN 0.377 nan 8.230 nan 0.000 0.409 938 H N 1.546 120.751 119.070 0.224 0.000 2.652 938 H HA 0.405 4.961 4.556 0.000 0.000 0.349 938 H C -1.183 174.410 175.328 0.442 0.000 1.099 938 H CA 0.199 56.423 56.048 0.294 0.000 1.417 938 H CB 1.229 31.042 29.762 0.085 0.000 1.457 938 H HN 0.367 nan 8.280 nan 0.000 0.568 939 F N 3.235 123.395 119.950 0.351 0.000 2.547 939 F HA 0.478 5.005 4.527 0.000 0.000 0.316 939 F C -1.200 174.428 175.800 -0.288 0.000 1.121 939 F CA -0.915 56.995 58.000 -0.150 0.000 0.911 939 F CB 1.188 40.028 39.000 -0.266 0.000 1.179 939 F HN 0.604 nan 8.300 nan 0.000 0.443 940 R N 5.010 124.599 120.500 -1.519 0.000 2.564 940 R HA 0.659 4.999 4.340 0.000 0.000 0.284 940 R C -3.399 172.028 176.300 -1.455 0.000 1.031 940 R CA -2.097 53.048 56.100 -1.593 0.000 0.904 940 R CB 1.734 31.134 30.300 -1.501 0.000 1.199 940 R HN 0.302 nan 8.270 nan 0.000 0.443 941 P HA 0.141 nan 4.420 nan 0.000 0.274 941 P C -0.098 176.929 177.300 -0.455 0.000 1.231 941 P CA -0.529 62.195 63.100 -0.627 0.000 0.790 941 P CB 0.896 32.382 31.700 -0.356 0.000 0.951 942 L N 0.712 121.755 121.223 -0.300 0.000 2.445 942 L HA 0.219 4.559 4.340 0.000 0.000 0.207 942 L C 0.721 177.504 176.870 -0.144 0.000 1.053 942 L CA 0.387 55.099 54.840 -0.212 0.000 0.841 942 L CB 0.033 41.998 42.059 -0.157 0.000 1.074 942 L HN 0.135 nan 8.230 nan 0.000 0.479 957 W N 1.248 122.470 121.300 -0.131 0.000 2.210 957 W HA 0.501 5.161 4.660 -0.000 0.000 0.330 957 W C 0.952 177.451 176.519 -0.034 0.000 1.334 957 W CA 0.489 57.759 57.345 -0.125 0.000 1.227 957 W CB 0.773 30.140 29.460 -0.155 0.000 1.178 957 W HN 0.346 nan 8.180 nan 0.000 0.560 958 K N 2.602 123.185 120.400 0.304 0.000 2.482 958 K HA 0.198 4.518 4.320 0.000 0.000 0.251 958 K C -0.912 175.944 176.600 0.427 0.000 0.936 958 K CA -0.818 55.650 56.287 0.302 0.000 0.791 958 K CB 1.471 34.120 32.500 0.248 0.000 1.213 958 K HN 0.511 nan 8.250 nan 0.000 0.428 959 Q N 4.799 124.846 119.800 0.412 0.000 2.296 959 Q HA 0.203 4.543 4.340 0.000 0.000 0.262 959 Q C -0.874 175.398 176.000 0.454 0.000 0.981 959 Q CA -0.144 55.911 55.803 0.419 0.000 0.905 959 Q CB 0.678 29.577 28.738 0.269 0.000 1.186 959 Q HN 0.453 nan 8.270 nan 0.000 0.399 960 M N 3.515 123.398 119.600 0.471 0.000 2.535 960 M HA 0.244 4.724 4.480 0.000 0.000 0.314 960 M C -1.278 175.237 176.300 0.358 0.000 1.153 960 M CA -0.774 54.762 55.300 0.393 0.000 0.924 960 M CB 1.543 34.248 32.600 0.175 0.000 1.710 960 M HN 0.639 nan 8.290 nan 0.000 0.451 961 Y N 1.484 121.750 120.300 -0.057 0.000 2.350 961 Y HA 0.498 5.048 4.550 0.000 0.000 0.340 961 Y C -0.704 175.154 175.900 -0.069 0.000 1.006 961 Y CA -0.311 57.528 58.100 -0.434 0.000 1.166 961 Y CB 0.753 38.724 38.460 -0.813 0.000 1.168 961 Y HN 0.376 nan 8.280 nan 0.000 0.502 962 V N 7.209 126.826 119.914 -0.495 0.000 2.459 962 V HA 0.460 4.580 4.120 0.000 0.000 0.295 962 V C -0.842 175.191 176.094 -0.102 0.000 1.029 962 V CA -0.849 61.303 62.300 -0.246 0.000 0.874 962 V CB 1.563 33.167 31.823 -0.364 0.000 0.985 962 V HN 0.518 nan 8.190 nan 0.000 0.438 963 V N 5.838 125.809 119.914 0.096 0.000 2.483 963 V HA 0.435 4.555 4.120 0.000 0.000 0.297 963 V C -0.600 175.647 176.094 0.255 0.000 1.027 963 V CA -0.621 61.800 62.300 0.201 0.000 0.855 963 V CB 1.830 33.809 31.823 0.260 0.000 0.995 963 V HN 0.666 nan 8.190 nan 0.000 0.424 964 L N 6.622 127.983 121.223 0.230 0.000 2.255 964 L HA 0.574 4.914 4.340 0.000 0.000 0.289 964 L C 0.051 176.994 176.870 0.122 0.000 1.046 964 L CA 0.220 55.175 54.840 0.191 0.000 0.816 964 L CB 0.534 42.694 42.059 0.167 0.000 1.197 964 L HN 0.574 nan 8.230 nan 0.000 0.427 965 R N 4.256 124.861 120.500 0.175 0.000 2.360 965 R HA 0.623 4.963 4.340 0.000 0.000 0.318 965 R C 0.624 176.955 176.300 0.051 0.000 0.950 965 R CA -0.031 56.127 56.100 0.097 0.000 0.837 965 R CB 1.446 31.793 30.300 0.078 0.000 1.165 965 R HN 0.960 nan 8.270 nan 0.000 0.458 966 G N 2.971 111.764 108.800 -0.012 0.000 2.596 966 G HA2 -0.380 3.580 3.960 0.000 0.000 0.304 966 G HA3 -0.380 3.580 3.960 0.000 0.000 0.304 966 G C 0.220 175.101 174.900 -0.032 0.000 1.189 966 G CA 0.450 45.502 45.100 -0.081 0.000 0.986 966 G HN 0.895 nan 8.290 nan 0.000 0.548 967 H N -0.131 118.961 119.070 0.038 0.000 2.472 967 H HA 0.638 5.194 4.556 0.000 0.000 0.287 967 H C -0.163 175.169 175.328 0.007 0.000 1.112 967 H CA 0.361 56.422 56.048 0.020 0.000 1.021 967 H CB -0.072 29.695 29.762 0.009 0.000 1.635 967 H HN 0.339 nan 8.280 nan 0.000 0.559 968 S N 1.753 117.459 115.700 0.010 0.000 2.502 968 S HA 0.341 4.811 4.470 0.000 0.000 0.304 968 S C -0.655 173.917 174.600 -0.047 0.000 1.097 968 S CA -0.731 57.433 58.200 -0.059 0.000 1.045 968 S CB 2.308 65.422 63.200 -0.143 0.000 1.019 968 S HN 0.254 nan 8.310 nan 0.000 0.481 969 L N 4.043 125.179 121.223 -0.145 0.000 2.280 969 L HA 0.508 4.848 4.340 0.000 0.000 0.287 969 L C -1.685 175.036 176.870 -0.248 0.000 1.023 969 L CA -0.344 54.441 54.840 -0.091 0.000 0.819 969 L CB 0.106 42.116 42.059 -0.082 0.000 1.212 969 L HN 0.601 nan 8.230 nan 0.000 0.420 970 Y N 5.304 125.504 120.300 -0.167 0.000 2.328 970 Y HA 0.519 5.069 4.550 0.000 0.000 0.337 970 Y C -0.245 175.339 175.900 -0.526 0.000 1.008 970 Y CA -0.600 57.280 58.100 -0.367 0.000 1.129 970 Y CB 1.170 39.403 38.460 -0.378 0.000 1.185 970 Y HN 0.315 nan 8.280 nan 0.000 0.476 971 L N 5.397 126.348 121.223 -0.454 0.000 2.298 971 L HA 0.451 4.791 4.340 0.000 0.000 0.284 971 L C -1.257 175.359 176.870 -0.423 0.000 1.013 971 L CA -0.842 53.767 54.840 -0.386 0.000 0.824 971 L CB 0.683 42.519 42.059 -0.371 0.000 1.221 971 L HN 0.618 nan 8.230 nan 0.000 0.418 972 Y N 1.780 122.110 120.300 0.050 0.000 2.352 972 Y HA 0.260 4.810 4.550 0.000 0.000 0.339 972 Y C 1.100 177.064 175.900 0.107 0.000 0.992 972 Y CA -0.920 57.224 58.100 0.075 0.000 1.100 972 Y CB 1.918 40.427 38.460 0.081 0.000 1.192 972 Y HN 0.480 nan 8.280 nan 0.000 0.458 973 K N 0.300 120.859 120.400 0.265 0.000 2.209 973 K HA -0.114 4.206 4.320 0.000 0.000 0.204 973 K C -0.250 176.538 176.600 0.313 0.000 1.048 973 K CA 1.205 57.647 56.287 0.258 0.000 0.940 973 K CB 0.151 32.766 32.500 0.190 0.000 0.729 973 K HN 0.442 nan 8.250 nan 0.000 0.451 974 D N 0.112 120.665 120.400 0.255 0.000 2.788 974 D HA 0.105 4.745 4.640 0.000 0.000 0.247 974 D C 0.166 176.462 176.300 -0.006 0.000 1.236 974 D CA -0.503 53.605 54.000 0.180 0.000 0.898 974 D CB 1.583 42.451 40.800 0.113 0.000 1.401 974 D HN -0.139 nan 8.370 nan 0.000 0.549 975 K N 2.728 123.029 120.400 -0.165 0.000 2.074 975 K HA -0.157 4.163 4.320 0.000 0.000 0.209 975 K C 1.335 177.661 176.600 -0.456 0.000 1.048 975 K CA 1.126 57.026 56.287 -0.645 0.000 0.926 975 K CB 0.206 32.166 32.500 -0.901 0.000 0.713 975 K HN 0.371 nan 8.250 nan 0.000 0.444 976 R N 0.760 121.115 120.500 -0.242 0.000 2.404 976 R HA -0.035 4.305 4.340 0.000 0.000 0.236 976 R C 0.644 176.828 176.300 -0.194 0.000 1.044 976 R CA 0.726 56.707 56.100 -0.199 0.000 1.133 976 R CB -0.161 30.072 30.300 -0.111 0.000 1.142 976 R HN 0.485 nan 8.270 nan 0.000 0.512 977 E N 0.691 120.733 120.200 -0.264 0.000 2.538 977 E HA 0.046 4.396 4.350 0.000 0.000 0.207 977 E C -0.371 175.924 176.600 -0.509 0.000 1.002 977 E CA -0.386 55.862 56.400 -0.252 0.000 0.952 977 E CB 0.280 29.926 29.700 -0.091 0.000 1.031 977 E HN 0.316 nan 8.360 nan 0.000 0.476 987 P HA 0.324 nan 4.420 nan 0.000 0.275 987 P C -0.560 176.559 177.300 -0.301 0.000 1.266 987 P CA -0.338 62.429 63.100 -0.555 0.000 0.793 987 P CB 0.938 31.892 31.700 -1.243 0.000 1.074 988 I N 0.277 120.696 120.570 -0.251 0.000 2.325 988 I HA 0.088 4.258 4.170 0.000 0.000 0.291 988 I C 0.983 177.051 176.117 -0.082 0.000 1.019 988 I CA -0.432 60.801 61.300 -0.112 0.000 1.302 988 I CB 1.017 38.995 38.000 -0.036 0.000 1.401 988 I HN 0.285 nan 8.210 nan 0.000 0.485 989 S N 5.404 121.086 115.700 -0.031 0.000 2.510 989 S HA 0.184 4.654 4.470 0.000 0.000 0.279 989 S C 0.637 175.261 174.600 0.039 0.000 1.284 989 S CA -0.655 57.567 58.200 0.037 0.000 1.059 989 S CB 0.628 63.856 63.200 0.047 0.000 0.901 989 S HN 0.520 nan 8.310 nan 0.000 0.491 990 V N 3.422 123.377 119.914 0.068 0.000 3.085 990 V HA 0.400 4.520 4.120 0.000 0.000 0.345 990 V C 1.308 177.414 176.094 0.021 0.000 1.397 990 V CA -0.227 62.103 62.300 0.049 0.000 1.165 990 V CB -0.462 31.397 31.823 0.059 0.000 1.153 990 V HN 0.704 nan 8.190 nan 0.000 0.495 991 N N 2.512 121.182 118.700 -0.050 0.000 2.120 991 N HA 0.048 4.788 4.740 0.000 0.000 0.188 991 N C 0.815 176.258 175.510 -0.111 0.000 1.024 991 N CA 1.620 54.547 53.050 -0.205 0.000 0.852 991 N CB 0.009 38.153 38.487 -0.572 0.000 1.003 991 N HN 0.782 nan 8.380 nan 0.000 0.424 992 A N -0.260 122.517 122.820 -0.071 0.000 2.293 992 A HA 0.592 4.912 4.320 0.000 0.000 0.312 992 A C -0.435 177.147 177.584 -0.003 0.000 1.309 992 A CA -0.589 51.428 52.037 -0.035 0.000 0.839 992 A CB 0.077 19.056 19.000 -0.035 0.000 1.155 992 A HN 0.444 nan 8.150 nan 0.000 0.501 993 C N 1.390 120.696 119.300 0.011 0.000 3.288 993 C HA 0.813 5.273 4.460 0.000 0.000 0.318 993 C C -0.951 174.062 174.990 0.039 0.000 1.356 993 C CA -1.063 57.976 59.018 0.035 0.000 1.359 993 C CB 0.111 27.882 27.740 0.052 0.000 1.688 993 C HN 0.748 nan 8.230 nan 0.000 0.467 994 L N 2.021 123.277 121.223 0.056 0.000 2.325 994 L HA 0.755 5.095 4.340 0.000 0.000 0.279 994 L C -0.243 176.679 176.870 0.087 0.000 1.054 994 L CA -0.513 54.364 54.840 0.062 0.000 0.804 994 L CB 1.483 43.580 42.059 0.063 0.000 1.200 994 L HN 0.809 nan 8.230 nan 0.000 0.436 995 I N 1.820 122.439 120.570 0.082 0.000 2.644 995 I HA 0.478 4.648 4.170 0.000 0.000 0.291 995 I C -1.794 174.378 176.117 0.092 0.000 1.180 995 I CA -0.040 61.326 61.300 0.110 0.000 1.040 995 I CB 2.115 40.162 38.000 0.077 0.000 1.255 995 I HN 0.613 nan 8.210 nan 0.000 0.422 996 D N 5.566 126.040 120.400 0.123 0.000 2.665 996 D HA 0.461 5.101 4.640 0.000 0.000 0.287 996 D C -1.045 175.299 176.300 0.073 0.000 1.266 996 D CA -0.306 53.744 54.000 0.084 0.000 0.830 996 D CB 2.346 43.194 40.800 0.079 0.000 1.356 996 D HN 0.392 nan 8.370 nan 0.000 0.437 997 I N 1.134 121.676 120.570 -0.047 0.000 2.496 997 I HA 0.100 4.270 4.170 0.000 0.000 0.285 997 I C 0.841 176.691 176.117 -0.446 0.000 1.080 997 I CA 0.060 61.223 61.300 -0.228 0.000 1.404 997 I CB 1.164 38.939 38.000 -0.376 0.000 1.403 997 I HN 0.055 nan 8.210 nan 0.000 0.539 998 S N 5.173 120.720 115.700 -0.254 0.000 2.448 998 S HA 0.238 4.708 4.470 0.000 0.000 0.279 998 S C 0.523 174.961 174.600 -0.270 0.000 1.195 998 S CA -0.195 57.898 58.200 -0.179 0.000 1.051 998 S CB 0.128 63.323 63.200 -0.009 0.000 0.948 998 S HN 0.448 nan 8.310 nan 0.000 0.493 999 Y N 2.726 123.067 120.300 0.067 0.000 2.396 999 Y HA 0.112 4.662 4.550 0.000 0.000 0.292 999 Y C 2.336 178.266 175.900 0.051 0.000 1.128 999 Y CA 0.496 58.628 58.100 0.052 0.000 1.194 999 Y CB 0.247 38.727 38.460 0.034 0.000 1.124 999 Y HN 0.772 nan 8.280 nan 0.000 0.543 1000 S N -1.837 113.978 115.700 0.192 0.000 2.787 1000 S HA 0.153 4.623 4.470 0.000 0.000 0.255 1000 S C 0.687 175.353 174.600 0.111 0.000 1.051 1000 S CA -0.283 58.000 58.200 0.139 0.000 1.124 1000 S CB 0.134 63.410 63.200 0.128 0.000 1.104 1000 S HN 0.132 nan 8.310 nan 0.000 0.623 1001 E N 1.753 122.013 120.200 0.100 0.000 2.371 1001 E HA 0.183 4.533 4.350 0.000 0.000 0.194 1001 E C 0.574 177.214 176.600 0.067 0.000 1.012 1001 E CA 0.663 57.106 56.400 0.071 0.000 0.860 1001 E CB 0.436 30.163 29.700 0.045 0.000 0.811 1001 E HN 0.500 nan 8.360 nan 0.000 0.502 1002 T N -0.946 113.669 114.554 0.103 0.000 2.923 1002 T HA 0.213 4.563 4.350 0.000 0.000 0.311 1002 T C -0.029 174.739 174.700 0.114 0.000 1.183 1002 T CA -0.861 61.329 62.100 0.150 0.000 1.020 1002 T CB 0.998 70.031 68.868 0.274 0.000 1.165 1002 T HN 0.038 nan 8.240 nan 0.000 0.482 1003 K N 2.473 122.933 120.400 0.100 0.000 2.418 1003 K HA 0.213 4.533 4.320 0.000 0.000 0.195 1003 K C 0.675 177.293 176.600 0.030 0.000 1.035 1003 K CA -0.070 56.253 56.287 0.060 0.000 1.003 1003 K CB 0.259 32.785 32.500 0.043 0.000 0.793 1003 K HN 0.339 nan 8.250 nan 0.000 0.494 1004 R N 2.122 122.632 120.500 0.016 0.000 2.594 1004 R HA 0.127 4.467 4.340 0.000 0.000 0.272 1004 R C -0.105 176.181 176.300 -0.023 0.000 1.074 1004 R CA -0.240 55.821 56.100 -0.066 0.000 1.105 1004 R CB 0.785 30.945 30.300 -0.233 0.000 1.008 1004 R HN 0.082 nan 8.270 nan 0.000 0.472 1005 K N 1.579 121.960 120.400 -0.033 0.000 2.098 1005 K HA 0.033 4.353 4.320 0.000 0.000 0.257 1005 K C -0.242 176.361 176.600 0.005 0.000 0.999 1005 K CA -0.382 55.906 56.287 0.003 0.000 0.924 1005 K CB 0.629 33.136 32.500 0.012 0.000 1.028 1005 K HN 0.596 nan 8.250 nan 0.000 0.466 1006 N N -0.196 118.528 118.700 0.040 0.000 2.776 1006 N HA -0.148 4.592 4.740 0.000 0.000 0.249 1006 N C -1.253 174.322 175.510 0.109 0.000 1.111 1006 N CA 0.674 53.773 53.050 0.082 0.000 0.711 1006 N CB -1.597 36.940 38.487 0.084 0.000 1.065 1006 N HN 0.211 nan 8.380 nan 0.000 0.556 1007 V N 1.616 121.578 119.914 0.081 0.000 2.427 1007 V HA 0.627 4.747 4.120 0.000 0.000 0.286 1007 V C 0.363 176.544 176.094 0.145 0.000 1.034 1007 V CA -0.831 61.523 62.300 0.089 0.000 0.893 1007 V CB 0.980 32.869 31.823 0.109 0.000 0.982 1007 V HN 0.232 nan 8.190 nan 0.000 0.452 1008 F N 2.665 122.691 119.950 0.128 0.000 2.458 1008 F HA 0.774 5.301 4.527 -0.000 0.000 0.330 1008 F C -0.146 175.748 175.800 0.157 0.000 1.082 1008 F CA -1.215 56.847 58.000 0.103 0.000 0.995 1008 F CB 1.105 40.162 39.000 0.095 0.000 1.170 1008 F HN 0.386 nan 8.300 nan 0.000 0.478 1009 R N 3.855 124.524 120.500 0.281 0.000 2.265 1009 R HA 0.597 4.937 4.340 0.000 0.000 0.328 1009 R C -1.931 174.535 176.300 0.277 0.000 0.969 1009 R CA -0.891 55.323 56.100 0.191 0.000 0.832 1009 R CB 1.379 31.742 30.300 0.106 0.000 1.139 1009 R HN 0.934 nan 8.270 nan 0.000 0.457 1010 L N 3.736 125.142 121.223 0.304 0.000 2.296 1010 L HA 0.466 4.806 4.340 0.000 0.000 0.286 1010 L C -1.130 175.850 176.870 0.184 0.000 1.023 1010 L CA 0.209 55.225 54.840 0.293 0.000 0.812 1010 L CB 2.128 44.437 42.059 0.416 0.000 1.223 1010 L HN 0.593 nan 8.230 nan 0.000 0.421 1011 T N 3.450 118.087 114.554 0.137 0.000 2.809 1011 T HA 0.646 4.996 4.350 0.000 0.000 0.284 1011 T C -0.145 174.602 174.700 0.079 0.000 0.992 1011 T CA -0.399 61.759 62.100 0.096 0.000 0.957 1011 T CB 1.257 70.175 68.868 0.084 0.000 0.942 1011 T HN 0.806 nan 8.240 nan 0.000 0.439 1012 T N -1.326 113.267 114.554 0.066 0.000 2.858 1012 T HA 0.498 4.848 4.350 0.000 0.000 0.285 1012 T C 1.702 176.422 174.700 0.033 0.000 1.052 1012 T CA -0.135 61.993 62.100 0.046 0.000 1.009 1012 T CB 1.230 70.125 68.868 0.045 0.000 1.241 1012 T HN 0.356 nan 8.240 nan 0.000 0.542 1013 S N -0.068 115.645 115.700 0.021 0.000 2.399 1013 S HA -0.108 4.362 4.470 0.000 0.000 0.231 1013 S C 0.984 175.591 174.600 0.013 0.000 1.022 1013 S CA 1.298 59.507 58.200 0.014 0.000 0.983 1013 S CB -0.644 62.560 63.200 0.007 0.000 0.803 1013 S HN 0.735 nan 8.310 nan 0.000 0.480 1014 D N 0.668 121.077 120.400 0.014 0.000 2.367 1014 D HA 0.258 4.898 4.640 0.000 0.000 0.207 1014 D C 0.814 177.123 176.300 0.015 0.000 1.034 1014 D CA 0.635 54.642 54.000 0.010 0.000 0.861 1014 D CB 0.704 41.507 40.800 0.006 0.000 0.943 1014 D HN 0.660 nan 8.370 nan 0.000 0.515 1015 C N -1.048 118.268 119.300 0.026 0.000 3.312 1015 C HA 0.738 5.198 4.460 0.000 0.000 0.332 1015 C C -1.370 173.644 174.990 0.040 0.000 1.340 1015 C CA -0.969 58.068 59.018 0.030 0.000 1.265 1015 C CB 2.018 29.787 27.740 0.048 0.000 1.563 1015 C HN 0.072 nan 8.230 nan 0.000 0.471 1016 E N 0.177 120.390 120.200 0.022 0.000 2.290 1016 E HA 0.750 5.100 4.350 0.000 0.000 0.274 1016 E C -0.711 175.868 176.600 -0.035 0.000 0.889 1016 E CA -0.339 56.074 56.400 0.021 0.000 0.760 1016 E CB 1.999 31.707 29.700 0.013 0.000 1.206 1016 E HN 1.440 nan 8.360 nan 0.000 0.419 1017 C N 1.880 121.162 119.300 -0.030 0.000 3.311 1017 C HA 0.671 5.131 4.460 0.000 0.000 0.325 1017 C C -1.316 173.534 174.990 -0.234 0.000 1.352 1017 C CA -1.095 57.801 59.018 -0.203 0.000 1.308 1017 C CB 0.032 27.680 27.740 -0.153 0.000 1.619 1017 C HN 0.688 nan 8.230 nan 0.000 0.469 1018 L N 1.187 122.113 121.223 -0.495 0.000 2.329 1018 L HA 0.705 5.045 4.340 0.000 0.000 0.279 1018 L C -1.066 175.492 176.870 -0.521 0.000 1.014 1018 L CA -0.190 54.423 54.840 -0.377 0.000 0.814 1018 L CB 1.380 43.239 42.059 -0.334 0.000 1.257 1018 L HN 0.633 nan 8.230 nan 0.000 0.424 1019 F N 1.123 120.849 119.950 -0.373 0.000 2.493 1019 F HA 0.383 4.910 4.527 -0.000 0.000 0.329 1019 F C 0.164 175.750 175.800 -0.357 0.000 1.126 1019 F CA -0.518 57.218 58.000 -0.440 0.000 0.937 1019 F CB 1.874 40.205 39.000 -1.115 0.000 1.146 1019 F HN 0.398 nan 8.300 nan 0.000 0.442 1020 Q N 2.862 122.741 119.800 0.131 0.000 2.314 1020 Q HA 0.734 5.074 4.340 0.000 0.000 0.259 1020 Q C -0.667 175.377 176.000 0.073 0.000 0.951 1020 Q CA -0.616 55.211 55.803 0.041 0.000 0.909 1020 Q CB 1.524 30.188 28.738 -0.124 0.000 1.236 1020 Q HN 0.872 nan 8.270 nan 0.000 0.444 1021 A N 3.482 126.382 122.820 0.134 0.000 2.240 1021 A HA 0.186 4.506 4.320 0.000 0.000 0.292 1021 A C 0.734 178.410 177.584 0.153 0.000 1.121 1021 A CA -0.300 51.856 52.037 0.198 0.000 0.851 1021 A CB 0.509 19.716 19.000 0.346 0.000 1.167 1021 A HN 0.990 nan 8.150 nan 0.000 0.503 1022 E N -0.386 119.918 120.200 0.174 0.000 2.072 1022 E HA -0.115 4.235 4.350 0.000 0.000 0.191 1022 E C -0.313 176.349 176.600 0.103 0.000 0.985 1022 E CA 1.753 58.230 56.400 0.128 0.000 0.801 1022 E CB 0.039 29.822 29.700 0.139 0.000 0.750 1022 E HN 0.827 nan 8.360 nan 0.000 0.452 1023 D N -2.990 117.480 120.400 0.117 0.000 2.851 1023 D HA 0.050 4.690 4.640 0.000 0.000 0.339 1023 D C 0.610 176.975 176.300 0.107 0.000 1.347 1023 D CA -0.696 53.359 54.000 0.092 0.000 0.888 1023 D CB 0.330 41.174 40.800 0.073 0.000 1.431 1023 D HN -0.269 nan 8.370 nan 0.000 0.509 1024 R N -0.124 120.427 120.500 0.086 0.000 2.073 1024 R HA -0.135 4.205 4.340 0.000 0.000 0.234 1024 R C 0.555 176.909 176.300 0.090 0.000 1.134 1024 R CA 1.807 57.959 56.100 0.087 0.000 0.952 1024 R CB -0.671 29.670 30.300 0.069 0.000 0.850 1024 R HN 0.492 nan 8.270 nan 0.000 0.433 1025 D N 0.556 121.000 120.400 0.074 0.000 2.144 1025 D HA -0.151 4.489 4.640 0.000 0.000 0.199 1025 D C 1.536 177.879 176.300 0.072 0.000 0.984 1025 D CA 1.350 55.385 54.000 0.058 0.000 0.834 1025 D CB -0.448 40.376 40.800 0.040 0.000 0.955 1025 D HN 0.317 nan 8.370 nan 0.000 0.465 1026 D N -0.230 120.240 120.400 0.116 0.000 2.117 1026 D HA -0.112 4.528 4.640 0.000 0.000 0.198 1026 D C 2.065 178.546 176.300 0.300 0.000 0.982 1026 D CA 0.566 54.677 54.000 0.184 0.000 0.828 1026 D CB -0.123 40.817 40.800 0.234 0.000 0.967 1026 D HN 0.080 nan 8.370 nan 0.000 0.464 1027 M N -0.277 119.488 119.600 0.276 0.000 2.080 1027 M HA -0.175 4.305 4.480 0.000 0.000 0.260 1027 M C 1.938 178.331 176.300 0.155 0.000 1.068 1027 M CA 1.346 56.833 55.300 0.311 0.000 1.109 1027 M CB -0.116 32.643 32.600 0.264 0.000 1.342 1027 M HN 0.104 nan 8.290 nan 0.000 0.405 1028 L N -0.116 121.163 121.223 0.092 0.000 2.093 1028 L HA -0.136 4.205 4.340 0.000 0.000 0.208 1028 L C 2.732 179.588 176.870 -0.024 0.000 1.085 1028 L CA 1.052 55.906 54.840 0.024 0.000 0.755 1028 L CB -0.874 41.202 42.059 0.028 0.000 0.904 1028 L HN 0.402 nan 8.230 nan 0.000 0.435 1029 A N -0.728 122.076 122.820 -0.027 0.000 1.898 1029 A HA -0.212 4.108 4.320 0.000 0.000 0.216 1029 A C 1.931 179.401 177.584 -0.190 0.000 1.181 1029 A CA 1.116 53.081 52.037 -0.120 0.000 0.620 1029 A CB -0.842 18.063 19.000 -0.157 0.000 0.819 1029 A HN 0.471 nan 8.150 nan 0.000 0.442 1030 W N 0.084 121.271 121.300 -0.188 0.000 2.354 1030 W HA -0.137 4.523 4.660 -0.000 0.000 0.315 1030 W C 2.117 178.328 176.519 -0.513 0.000 1.206 1030 W CA 1.254 58.395 57.345 -0.340 0.000 1.290 1030 W CB -0.300 28.931 29.460 -0.381 0.000 1.152 1030 W HN 0.243 nan 8.180 nan 0.000 0.489 1031 I N 0.361 120.736 120.570 -0.325 0.000 2.118 1031 I HA -0.413 3.757 4.170 0.000 0.000 0.241 1031 I C 2.508 178.531 176.117 -0.157 0.000 1.070 1031 I CA 1.794 62.904 61.300 -0.316 0.000 1.327 1031 I CB -0.711 37.167 38.000 -0.202 0.000 1.034 1031 I HN -0.028 nan 8.210 nan 0.000 0.405 1032 K N 0.456 120.787 120.400 -0.115 0.000 2.032 1032 K HA -0.198 4.122 4.320 0.000 0.000 0.209 1032 K C 2.066 178.614 176.600 -0.087 0.000 1.048 1032 K CA 2.197 58.433 56.287 -0.085 0.000 0.927 1032 K CB -0.129 32.325 32.500 -0.078 0.000 0.712 1032 K HN 0.274 nan 8.250 nan 0.000 0.441 1033 T N 1.605 116.088 114.554 -0.120 0.000 2.708 1033 T HA -0.103 4.247 4.350 0.000 0.000 0.266 1033 T C 1.890 176.554 174.700 -0.060 0.000 1.037 1033 T CA 1.531 63.561 62.100 -0.117 0.000 1.146 1033 T CB -0.183 68.555 68.868 -0.216 0.000 0.865 1033 T HN 0.193 nan 8.240 nan 0.000 0.435 1034 I N 1.140 121.684 120.570 -0.043 0.000 2.163 1034 I HA -0.264 3.906 4.170 0.000 0.000 0.243 1034 I C 2.862 178.973 176.117 -0.010 0.000 1.085 1034 I CA 1.480 62.775 61.300 -0.009 0.000 1.347 1034 I CB -0.479 37.504 38.000 -0.028 0.000 1.044 1034 I HN 0.313 nan 8.210 nan 0.000 0.408 1035 Q N 0.527 120.308 119.800 -0.031 0.000 2.061 1035 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 1035 Q C 2.064 178.057 176.000 -0.011 0.000 0.984 1035 Q CA 1.792 57.583 55.803 -0.019 0.000 0.846 1035 Q CB -0.194 28.529 28.738 -0.026 0.000 0.902 1035 Q HN 0.542 nan 8.270 nan 0.000 0.421 1036 E N 0.207 120.395 120.200 -0.019 0.000 2.338 1036 E HA -0.123 4.227 4.350 0.000 0.000 0.197 1036 E C 1.992 178.595 176.600 0.005 0.000 1.007 1036 E CA 0.991 57.383 56.400 -0.013 0.000 0.849 1036 E CB 0.036 29.719 29.700 -0.028 0.000 0.774 1036 E HN 0.311 nan 8.360 nan 0.000 0.506 1037 S N 0.086 115.797 115.700 0.018 0.000 2.481 1037 S HA -0.028 4.442 4.470 0.000 0.000 0.231 1037 S C 1.187 175.842 174.600 0.090 0.000 0.996 1037 S CA -0.100 58.134 58.200 0.057 0.000 0.942 1037 S CB 0.172 63.417 63.200 0.075 0.000 0.768 1037 S HN -0.002 nan 8.310 nan 0.000 0.520 1038 S N 2.881 118.607 115.700 0.043 0.000 2.549 1038 S HA 0.213 4.683 4.470 0.000 0.000 0.279 1038 S C 0.930 175.537 174.600 0.011 0.000 1.321 1038 S CA -0.270 57.934 58.200 0.007 0.000 1.054 1038 S CB 0.172 63.361 63.200 -0.018 0.000 0.899 1038 S HN 0.710 nan 8.310 nan 0.000 0.497 1039 N N 4.720 123.413 118.700 -0.012 0.000 2.236 1039 N HA 0.109 4.849 4.740 0.000 0.000 0.196 1039 N C -0.109 175.387 175.510 -0.024 0.000 1.114 1039 N CA -0.065 52.988 53.050 0.005 0.000 0.859 1039 N CB -0.352 38.166 38.487 0.051 0.000 0.982 1039 N HN 0.495 nan 8.380 nan 0.000 0.493 1040 L N 1.737 122.931 121.223 -0.048 0.000 2.453 1040 L HA 0.077 4.417 4.340 0.000 0.000 0.272 1040 L C 0.618 177.475 176.870 -0.022 0.000 1.182 1040 L CA -0.608 54.207 54.840 -0.042 0.000 0.858 1040 L CB 0.048 42.077 42.059 -0.050 0.000 1.120 1040 L HN 0.272 nan 8.230 nan 0.000 0.474 1041 N N 1.271 119.961 118.700 -0.017 0.000 2.294 1041 N HA -0.059 4.681 4.740 0.000 0.000 0.248 1041 N C 0.578 176.082 175.510 -0.010 0.000 1.300 1041 N CA -0.343 52.701 53.050 -0.010 0.000 0.925 1041 N CB 0.315 38.797 38.487 -0.007 0.000 1.188 1041 N HN 0.612 nan 8.380 nan 0.000 0.512 1042 E N -0.733 119.463 120.200 -0.006 0.000 2.106 1042 E HA -0.219 4.131 4.350 0.000 0.000 0.192 1042 E C 0.771 177.368 176.600 -0.005 0.000 0.984 1042 E CA 1.038 57.436 56.400 -0.005 0.000 0.806 1042 E CB 0.070 29.768 29.700 -0.003 0.000 0.750 1042 E HN 0.603 nan 8.360 nan 0.000 0.458 1043 E N 0.911 121.108 120.200 -0.005 0.000 2.028 1043 E HA -0.162 4.188 4.350 0.000 0.000 0.191 1043 E C 1.746 178.342 176.600 -0.007 0.000 0.988 1043 E CA 1.475 57.872 56.400 -0.005 0.000 0.799 1043 E CB -0.110 29.587 29.700 -0.004 0.000 0.755 1043 E HN 0.247 nan 8.360 nan 0.000 0.447 1044 D N -0.460 119.934 120.400 -0.010 0.000 2.178 1044 D HA -0.070 4.570 4.640 0.000 0.000 0.202 1044 D C 1.777 178.069 176.300 -0.014 0.000 0.974 1044 D CA 1.173 55.164 54.000 -0.014 0.000 0.841 1044 D CB -0.397 40.390 40.800 -0.021 0.000 0.953 1044 D HN 0.134 nan 8.370 nan 0.000 0.478 1045 T N -0.024 114.522 114.554 -0.013 0.000 2.708 1045 T HA -0.096 4.254 4.350 0.000 0.000 0.266 1045 T C 1.994 176.691 174.700 -0.005 0.000 1.037 1045 T CA 1.527 63.621 62.100 -0.011 0.000 1.146 1045 T CB -0.619 68.244 68.868 -0.009 0.000 0.865 1045 T HN 0.258 nan 8.240 nan 0.000 0.435 1046 G N 0.910 109.708 108.800 -0.003 0.000 2.421 1046 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 1046 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 1046 G C 1.711 176.612 174.900 0.001 0.000 1.171 1046 G CA 0.873 45.973 45.100 -0.000 0.000 0.775 1046 G HN 0.431 nan 8.290 nan 0.000 0.543 1047 V N 1.717 121.630 119.914 -0.001 0.000 2.307 1047 V HA -0.185 3.935 4.120 0.000 0.000 0.245 1047 V C 3.369 179.464 176.094 0.000 0.000 1.045 1047 V CA 2.506 64.805 62.300 -0.000 0.000 1.024 1047 V CB -0.985 30.837 31.823 -0.002 0.000 0.651 1047 V HN 0.657 nan 8.190 nan 0.000 0.449 1048 T N -1.554 112.999 114.554 -0.003 0.000 2.777 1048 T HA -0.191 4.159 4.350 0.000 0.000 0.266 1048 T C 1.785 176.489 174.700 0.006 0.000 1.040 1048 T CA 1.570 63.669 62.100 -0.001 0.000 1.141 1048 T CB -0.528 68.335 68.868 -0.009 0.000 0.868 1048 T HN 0.361 nan 8.240 nan 0.000 0.444 1049 N N 1.424 120.128 118.700 0.006 0.000 2.069 1049 N HA -0.098 4.642 4.740 0.000 0.000 0.191 1049 N C 2.010 177.529 175.510 0.014 0.000 1.031 1049 N CA 1.419 54.476 53.050 0.012 0.000 0.852 1049 N CB -0.525 37.968 38.487 0.010 0.000 1.018 1049 N HN 0.510 nan 8.380 nan 0.000 0.423 1050 R N 0.870 121.376 120.500 0.011 0.000 2.083 1050 R HA -0.135 4.205 4.340 0.000 0.000 0.237 1050 R C 0.827 177.135 176.300 0.015 0.000 1.137 1050 R CA 1.696 57.804 56.100 0.012 0.000 0.951 1050 R CB -0.087 30.218 30.300 0.009 0.000 0.851 1050 R HN 0.153 nan 8.270 nan 0.000 0.434 1051 D N 0.490 120.898 120.400 0.013 0.000 2.123 1051 D HA -0.106 4.534 4.640 0.000 0.000 0.200 1051 D C 2.066 178.378 176.300 0.020 0.000 0.976 1051 D CA 0.966 54.974 54.000 0.014 0.000 0.831 1051 D CB -0.175 40.631 40.800 0.009 0.000 0.974 1051 D HN 0.260 nan 8.370 nan 0.000 0.469 1052 L N 0.334 121.570 121.223 0.022 0.000 2.046 1052 L HA -0.105 4.235 4.340 0.000 0.000 0.208 1052 L C 2.468 179.361 176.870 0.039 0.000 1.077 1052 L CA 0.735 55.593 54.840 0.030 0.000 0.747 1052 L CB -0.279 41.799 42.059 0.031 0.000 0.896 1052 L HN 0.007 nan 8.230 nan 0.000 0.432 1053 I N -0.939 119.651 120.570 0.034 0.000 2.202 1053 I HA -0.246 3.924 4.170 0.000 0.000 0.242 1053 I C 2.638 178.780 176.117 0.041 0.000 1.091 1053 I CA 1.030 62.353 61.300 0.038 0.000 1.368 1053 I CB -0.244 37.773 38.000 0.028 0.000 1.058 1053 I HN 0.135 nan 8.210 nan 0.000 0.410 1054 S N 0.350 116.069 115.700 0.033 0.000 2.370 1054 S HA -0.248 4.222 4.470 0.000 0.000 0.226 1054 S C 2.080 176.703 174.600 0.038 0.000 1.033 1054 S CA 1.473 59.692 58.200 0.032 0.000 1.011 1054 S CB -0.396 62.818 63.200 0.022 0.000 0.852 1054 S HN 0.358 nan 8.310 nan 0.000 0.457 1055 R N 1.144 121.666 120.500 0.037 0.000 2.073 1055 R HA -0.057 4.283 4.340 0.000 0.000 0.234 1055 R C 2.526 178.861 176.300 0.059 0.000 1.134 1055 R CA 1.504 57.627 56.100 0.037 0.000 0.952 1055 R CB -0.210 30.108 30.300 0.029 0.000 0.850 1055 R HN 0.270 nan 8.270 nan 0.000 0.433 1056 R N 0.439 120.989 120.500 0.083 0.000 2.105 1056 R HA -0.122 4.218 4.340 0.000 0.000 0.239 1056 R C 2.241 178.659 176.300 0.196 0.000 1.135 1056 R CA 1.791 57.980 56.100 0.149 0.000 0.967 1056 R CB -0.291 30.091 30.300 0.137 0.000 0.861 1056 R HN 0.305 nan 8.270 nan 0.000 0.442 1057 I N 0.789 121.431 120.570 0.121 0.000 2.179 1057 I HA -0.310 3.860 4.170 0.000 0.000 0.242 1057 I C 2.574 178.756 176.117 0.109 0.000 1.088 1057 I CA 1.524 62.890 61.300 0.110 0.000 1.357 1057 I CB -0.307 37.730 38.000 0.062 0.000 1.051 1057 I HN 0.237 nan 8.210 nan 0.000 0.409 1058 K N 1.272 121.715 120.400 0.072 0.000 2.097 1058 K HA -0.217 4.103 4.320 0.000 0.000 0.206 1058 K C 1.917 178.534 176.600 0.028 0.000 1.049 1058 K CA 1.632 57.945 56.287 0.043 0.000 0.933 1058 K CB -0.004 32.510 32.500 0.025 0.000 0.717 1058 K HN 0.314 nan 8.250 nan 0.000 0.442 1059 E N -0.936 119.280 120.200 0.026 0.000 2.150 1059 E HA -0.175 4.175 4.350 0.000 0.000 0.193 1059 E C 1.493 177.995 176.600 -0.163 0.000 0.985 1059 E CA 1.217 57.574 56.400 -0.072 0.000 0.814 1059 E CB 0.017 29.660 29.700 -0.094 0.000 0.752 1059 E HN 0.410 nan 8.360 nan 0.000 0.466 1060 Y N 0.048 120.350 120.300 0.004 0.000 2.503 1060 Y HA 0.060 4.610 4.550 -0.000 0.000 0.278 1060 Y C 1.916 177.818 175.900 0.005 0.000 1.111 1060 Y CA 0.148 58.252 58.100 0.006 0.000 1.270 1060 Y CB 0.284 38.750 38.460 0.011 0.000 1.063 1060 Y HN -0.012 nan 8.280 nan 0.000 0.548 1061 N N 0.315 119.090 118.700 0.125 0.000 2.188 1061 N HA -0.160 4.580 4.740 0.000 0.000 0.184 1061 N C 1.365 176.895 175.510 0.033 0.000 1.018 1061 N CA 0.845 53.937 53.050 0.070 0.000 0.858 1061 N CB -0.298 38.220 38.487 0.051 0.000 0.989 1061 N HN 0.340 nan 8.380 nan 0.000 0.426 1062 N N 0.783 119.486 118.700 0.005 0.000 1.997 1062 N HA -0.096 4.644 4.740 0.000 0.000 0.198 1062 N C 0.881 176.378 175.510 -0.022 0.000 1.063 1062 N CA 0.790 53.828 53.050 -0.020 0.000 0.860 1062 N CB -0.492 37.965 38.487 -0.050 0.000 1.063 1062 N HN 0.190 nan 8.380 nan 0.000 0.424 1063 L N 0.000 121.195 121.223 -0.046 0.000 2.949 1063 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1063 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 1063 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 1063 L HN 0.000 nan 8.230 nan 0.000 0.502