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_O DATA FIRST_RESID 931 DATA SEQUENCE AAKEGWLHFR PLVXXXXXXX XXXXXPWKQM YVVLRGHSLY LYKDKREQXX DATA SEQUENCE XXXXXXPISV NACLIDISYS ETKRKNVFRL TTSDCECLFQ AEDRDDMLAW DATA SEQUENCE IKTIQESSNL NEEDTGVTNR DLISRRIKEY N 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 0.000 177.564 177.584 -0.034 0.000 1.274 931 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 931 A CB 0.000 19.001 19.000 0.002 0.000 0.831 932 A N 1.350 124.147 122.820 -0.039 0.000 1.930 932 A HA 0.440 4.760 4.320 0.000 0.000 0.215 932 A C 0.973 178.462 177.584 -0.159 0.000 1.176 932 A CA 1.912 53.901 52.037 -0.080 0.000 0.632 932 A CB 0.043 19.005 19.000 -0.064 0.000 0.819 932 A HN 0.809 nan 8.150 nan 0.000 0.445 933 K N -0.516 119.769 120.400 -0.192 0.000 2.568 933 K HA 0.377 4.697 4.320 0.000 0.000 0.273 933 K C -2.029 174.437 176.600 -0.223 0.000 0.951 933 K CA -0.427 55.634 56.287 -0.376 0.000 0.854 933 K CB 1.641 33.628 32.500 -0.855 0.000 1.424 933 K HN 0.510 nan 8.250 nan 0.000 0.427 934 E N 0.865 120.955 120.200 -0.185 0.000 2.372 934 E HA 0.745 5.095 4.350 0.000 0.000 0.279 934 E C -0.746 175.844 176.600 -0.016 0.000 0.946 934 E CA -1.292 55.094 56.400 -0.023 0.000 0.769 934 E CB 2.198 31.894 29.700 -0.007 0.000 1.230 934 E HN 0.702 nan 8.360 nan 0.000 0.442 935 G N 0.757 109.428 108.800 -0.215 0.000 2.338 935 G HA2 0.296 4.256 3.960 0.000 0.000 0.295 935 G HA3 0.296 4.256 3.960 0.000 0.000 0.295 935 G C -2.032 172.674 174.900 -0.325 0.000 1.461 935 G CA -1.183 43.865 45.100 -0.087 0.000 0.817 935 G HN 0.401 nan 8.290 nan 0.000 0.556 936 W N -0.109 121.239 121.300 0.079 0.000 2.238 936 W HA 0.656 5.316 4.660 0.000 0.000 0.321 936 W C 0.379 176.877 176.519 -0.035 0.000 1.293 936 W CA -0.170 57.217 57.345 0.071 0.000 1.204 936 W CB 0.971 30.504 29.460 0.122 0.000 1.167 936 W HN 0.295 nan 8.180 nan 0.000 0.553 937 L N 2.513 123.845 121.223 0.181 0.000 2.434 937 L HA 0.340 4.680 4.340 0.000 0.000 0.260 937 L C -0.569 176.373 176.870 0.119 0.000 0.983 937 L CA -1.289 53.589 54.840 0.063 0.000 0.820 937 L CB 1.986 44.030 42.059 -0.024 0.000 1.361 937 L HN 0.376 nan 8.230 nan 0.000 0.410 938 H N 1.400 120.611 119.070 0.235 0.000 2.582 938 H HA 0.428 4.984 4.556 0.000 0.000 0.345 938 H C -1.224 174.380 175.328 0.460 0.000 1.104 938 H CA 0.209 56.442 56.048 0.309 0.000 1.390 938 H CB 1.306 31.128 29.762 0.099 0.000 1.461 938 H HN 0.381 nan 8.280 nan 0.000 0.551 939 F N 2.822 122.996 119.950 0.373 0.000 2.561 939 F HA 0.471 4.998 4.527 0.000 0.000 0.313 939 F C -1.254 174.360 175.800 -0.309 0.000 1.126 939 F CA -0.878 57.033 58.000 -0.148 0.000 0.918 939 F CB 1.250 40.102 39.000 -0.248 0.000 1.199 939 F HN 0.624 nan 8.300 nan 0.000 0.444 940 R N 5.990 125.531 120.500 -1.599 0.000 2.548 940 R HA 0.628 4.968 4.340 0.000 0.000 0.280 940 R C -3.419 171.956 176.300 -1.541 0.000 1.061 940 R CA -1.941 53.187 56.100 -1.619 0.000 0.915 940 R CB 2.103 31.490 30.300 -1.522 0.000 1.210 940 R HN 0.339 nan 8.270 nan 0.000 0.442 941 P HA 0.143 nan 4.420 nan 0.000 0.278 941 P C -0.146 176.866 177.300 -0.479 0.000 1.238 941 P CA -0.572 62.115 63.100 -0.688 0.000 0.794 941 P CB 1.427 32.906 31.700 -0.369 0.000 0.955 942 L N 1.418 122.439 121.223 -0.337 0.000 2.362 942 L HA 0.198 4.538 4.340 0.000 0.000 0.204 942 L C 0.979 177.760 176.870 -0.150 0.000 1.060 942 L CA 0.548 55.248 54.840 -0.232 0.000 0.827 942 L CB -0.007 41.942 42.059 -0.184 0.000 1.027 942 L HN 0.139 nan 8.230 nan 0.000 0.474 957 W N 1.969 123.201 121.300 -0.112 0.000 2.158 957 W HA 0.422 5.082 4.660 0.000 0.000 0.339 957 W C 0.969 177.483 176.519 -0.007 0.000 1.294 957 W CA 0.604 57.889 57.345 -0.101 0.000 1.231 957 W CB 0.767 30.146 29.460 -0.136 0.000 1.143 957 W HN 0.310 nan 8.180 nan 0.000 0.571 958 K N 1.637 122.235 120.400 0.331 0.000 2.502 958 K HA 0.402 4.723 4.320 0.000 0.000 0.257 958 K C -1.244 175.619 176.600 0.437 0.000 0.938 958 K CA -1.227 55.257 56.287 0.328 0.000 0.819 958 K CB 1.781 34.426 32.500 0.243 0.000 1.333 958 K HN 0.487 nan 8.250 nan 0.000 0.434 959 Q N 2.963 123.010 119.800 0.412 0.000 2.295 959 Q HA 0.209 4.549 4.340 0.000 0.000 0.259 959 Q C -0.911 175.368 176.000 0.464 0.000 0.976 959 Q CA -0.207 55.838 55.803 0.403 0.000 0.923 959 Q CB 0.684 29.559 28.738 0.229 0.000 1.185 959 Q HN 0.477 nan 8.270 nan 0.000 0.410 960 M N 3.492 123.378 119.600 0.477 0.000 2.535 960 M HA 0.237 4.718 4.480 0.000 0.000 0.314 960 M C -1.226 175.265 176.300 0.318 0.000 1.153 960 M CA -0.789 54.743 55.300 0.386 0.000 0.924 960 M CB 1.497 34.192 32.600 0.158 0.000 1.710 960 M HN 0.618 nan 8.290 nan 0.000 0.451 961 Y N 1.651 121.865 120.300 -0.142 0.000 2.383 961 Y HA 0.508 5.058 4.550 0.000 0.000 0.344 961 Y C -0.778 175.047 175.900 -0.124 0.000 0.986 961 Y CA -0.334 57.447 58.100 -0.532 0.000 1.175 961 Y CB 0.729 38.592 38.460 -0.994 0.000 1.152 961 Y HN 0.387 nan 8.280 nan 0.000 0.511 962 V N 7.117 126.698 119.914 -0.556 0.000 2.459 962 V HA 0.519 4.639 4.120 0.000 0.000 0.295 962 V C -0.863 175.141 176.094 -0.150 0.000 1.029 962 V CA -0.861 61.257 62.300 -0.304 0.000 0.874 962 V CB 1.598 33.154 31.823 -0.445 0.000 0.985 962 V HN 0.529 nan 8.190 nan 0.000 0.438 963 V N 5.557 125.508 119.914 0.062 0.000 2.577 963 V HA 0.448 4.568 4.120 0.000 0.000 0.303 963 V C -0.724 175.525 176.094 0.258 0.000 1.042 963 V CA -0.603 61.814 62.300 0.195 0.000 0.872 963 V CB 1.845 33.828 31.823 0.267 0.000 0.998 963 V HN 0.656 nan 8.190 nan 0.000 0.423 964 L N 6.342 127.706 121.223 0.235 0.000 2.262 964 L HA 0.610 4.951 4.340 0.000 0.000 0.288 964 L C 0.015 176.968 176.870 0.138 0.000 1.035 964 L CA 0.137 55.089 54.840 0.186 0.000 0.820 964 L CB 0.629 42.783 42.059 0.158 0.000 1.204 964 L HN 0.602 nan 8.230 nan 0.000 0.424 965 R N 4.305 124.922 120.500 0.196 0.000 2.409 965 R HA 0.634 4.974 4.340 0.000 0.000 0.313 965 R C 0.620 176.954 176.300 0.057 0.000 0.953 965 R CA -0.168 56.012 56.100 0.134 0.000 0.849 965 R CB 1.464 31.872 30.300 0.180 0.000 1.171 965 R HN 0.922 nan 8.270 nan 0.000 0.458 966 G N 3.102 111.900 108.800 -0.003 0.000 2.629 966 G HA2 -0.384 3.576 3.960 0.000 0.000 0.313 966 G HA3 -0.384 3.576 3.960 0.000 0.000 0.313 966 G C 0.268 175.149 174.900 -0.032 0.000 1.217 966 G CA 0.492 45.552 45.100 -0.067 0.000 0.994 966 G HN 0.903 nan 8.290 nan 0.000 0.549 967 H N -0.182 118.899 119.070 0.018 0.000 2.472 967 H HA 0.626 5.182 4.556 0.000 0.000 0.287 967 H C -0.098 175.212 175.328 -0.030 0.000 1.112 967 H CA 0.404 56.451 56.048 -0.002 0.000 1.021 967 H CB -0.114 29.644 29.762 -0.007 0.000 1.635 967 H HN 0.297 nan 8.280 nan 0.000 0.559 968 S N 1.854 117.489 115.700 -0.109 0.000 2.478 968 S HA 0.305 4.775 4.470 0.000 0.000 0.312 968 S C -0.519 173.962 174.600 -0.198 0.000 1.094 968 S CA -0.678 57.395 58.200 -0.211 0.000 1.081 968 S CB 1.941 64.924 63.200 -0.360 0.000 1.007 968 S HN 0.231 nan 8.310 nan 0.000 0.475 969 L N 4.558 125.641 121.223 -0.233 0.000 2.262 969 L HA 0.468 4.808 4.340 0.000 0.000 0.288 969 L C -1.523 175.173 176.870 -0.290 0.000 1.035 969 L CA -0.326 54.417 54.840 -0.161 0.000 0.820 969 L CB -0.131 41.852 42.059 -0.127 0.000 1.204 969 L HN 0.576 nan 8.230 nan 0.000 0.424 970 Y N 5.205 125.391 120.300 -0.190 0.000 2.326 970 Y HA 0.462 5.012 4.550 0.000 0.000 0.337 970 Y C -0.097 175.483 175.900 -0.533 0.000 1.023 970 Y CA -0.552 57.314 58.100 -0.391 0.000 1.143 970 Y CB 1.007 39.205 38.460 -0.436 0.000 1.183 970 Y HN 0.299 nan 8.280 nan 0.000 0.485 971 L N 5.643 126.604 121.223 -0.436 0.000 2.276 971 L HA 0.408 4.748 4.340 0.000 0.000 0.286 971 L C -1.210 175.426 176.870 -0.389 0.000 1.024 971 L CA -0.768 53.853 54.840 -0.366 0.000 0.826 971 L CB 0.458 42.306 42.059 -0.351 0.000 1.211 971 L HN 0.634 nan 8.230 nan 0.000 0.422 972 Y N 1.833 122.152 120.300 0.031 0.000 2.341 972 Y HA 0.231 4.781 4.550 0.000 0.000 0.337 972 Y C 1.215 177.164 175.900 0.082 0.000 1.014 972 Y CA -0.929 57.203 58.100 0.053 0.000 1.111 972 Y CB 1.689 40.183 38.460 0.056 0.000 1.194 972 Y HN 0.475 nan 8.280 nan 0.000 0.462 973 K N 0.096 120.643 120.400 0.245 0.000 2.280 973 K HA -0.106 4.214 4.320 0.000 0.000 0.202 973 K C -0.266 176.517 176.600 0.305 0.000 1.047 973 K CA 1.171 57.606 56.287 0.247 0.000 0.942 973 K CB 0.187 32.797 32.500 0.183 0.000 0.739 973 K HN 0.415 nan 8.250 nan 0.000 0.457 974 D N 0.597 121.140 120.400 0.239 0.000 2.575 974 D HA 0.102 4.742 4.640 0.000 0.000 0.250 974 D C 0.094 176.374 176.300 -0.034 0.000 1.279 974 D CA -0.478 53.615 54.000 0.155 0.000 0.925 974 D CB 1.494 42.353 40.800 0.098 0.000 1.261 974 D HN -0.106 nan 8.370 nan 0.000 0.567 975 K N 2.722 122.996 120.400 -0.209 0.000 2.218 975 K HA -0.132 4.188 4.320 0.000 0.000 0.205 975 K C 0.758 177.087 176.600 -0.452 0.000 1.046 975 K CA 0.979 56.864 56.287 -0.670 0.000 0.933 975 K CB 0.256 32.126 32.500 -1.050 0.000 0.728 975 K HN 0.336 nan 8.250 nan 0.000 0.454 976 R N 0.652 121.025 120.500 -0.213 0.000 3.760 976 R HA 0.193 4.533 4.340 0.000 0.000 0.310 976 R C -1.140 175.059 176.300 -0.168 0.000 1.414 976 R CA -0.061 55.924 56.100 -0.193 0.000 1.410 976 R CB 0.069 30.302 30.300 -0.111 0.000 1.459 976 R HN 0.102 nan 8.270 nan 0.000 0.663 977 E N 1.342 121.392 120.200 -0.251 0.000 2.705 977 E HA 0.073 4.423 4.350 0.000 0.000 0.373 977 E C -1.155 175.191 176.600 -0.424 0.000 1.071 977 E CA 0.001 56.265 56.400 -0.225 0.000 0.790 977 E CB 0.638 30.278 29.700 -0.100 0.000 1.478 977 E HN 0.456 nan 8.360 nan 0.000 0.391 988 I N 0.684 121.119 120.570 -0.226 0.000 2.312 988 I HA 0.276 4.446 4.170 0.000 0.000 0.291 988 I C 0.834 176.894 176.117 -0.094 0.000 1.031 988 I CA -0.440 60.798 61.300 -0.103 0.000 1.293 988 I CB 1.382 39.370 38.000 -0.019 0.000 1.403 988 I HN 0.320 nan 8.210 nan 0.000 0.484 989 S N 5.526 121.200 115.700 -0.044 0.000 2.510 989 S HA 0.205 4.675 4.470 0.000 0.000 0.279 989 S C 0.664 175.288 174.600 0.041 0.000 1.284 989 S CA -0.663 57.548 58.200 0.018 0.000 1.059 989 S CB 0.755 63.983 63.200 0.047 0.000 0.901 989 S HN 0.525 nan 8.310 nan 0.000 0.491 990 V N 3.301 123.258 119.914 0.071 0.000 3.176 990 V HA 0.396 4.516 4.120 0.000 0.000 0.332 990 V C 1.391 177.508 176.094 0.040 0.000 1.414 990 V CA -0.155 62.179 62.300 0.057 0.000 1.133 990 V CB -0.546 31.309 31.823 0.053 0.000 1.088 990 V HN 0.697 nan 8.190 nan 0.000 0.473 991 N N 2.619 121.321 118.700 0.004 0.000 2.104 991 N HA 0.023 4.763 4.740 0.000 0.000 0.190 991 N C 0.874 176.330 175.510 -0.090 0.000 1.024 991 N CA 1.724 54.681 53.050 -0.156 0.000 0.853 991 N CB -0.048 38.177 38.487 -0.437 0.000 1.008 991 N HN 0.776 nan 8.380 nan 0.000 0.424 992 A N -0.221 122.570 122.820 -0.048 0.000 2.399 992 A HA 0.565 4.885 4.320 0.000 0.000 0.327 992 A C -0.483 177.103 177.584 0.003 0.000 1.367 992 A CA -0.612 51.410 52.037 -0.026 0.000 0.842 992 A CB -0.080 18.905 19.000 -0.026 0.000 1.142 992 A HN 0.418 nan 8.150 nan 0.000 0.495 993 C N 1.348 120.655 119.300 0.011 0.000 3.170 993 C HA 0.797 5.257 4.460 0.000 0.000 0.319 993 C C -0.927 174.085 174.990 0.036 0.000 1.260 993 C CA -1.059 57.979 59.018 0.033 0.000 1.374 993 C CB 0.136 27.906 27.740 0.050 0.000 1.739 993 C HN 0.696 nan 8.230 nan 0.000 0.479 994 L N 2.365 123.618 121.223 0.049 0.000 2.325 994 L HA 0.696 5.036 4.340 0.000 0.000 0.279 994 L C -0.185 176.733 176.870 0.079 0.000 1.054 994 L CA -0.454 54.419 54.840 0.054 0.000 0.804 994 L CB 1.445 43.536 42.059 0.053 0.000 1.200 994 L HN 0.796 nan 8.230 nan 0.000 0.436 995 I N 2.360 122.974 120.570 0.073 0.000 2.571 995 I HA 0.433 4.603 4.170 0.000 0.000 0.289 995 I C -1.689 174.478 176.117 0.083 0.000 1.115 995 I CA -0.089 61.270 61.300 0.099 0.000 1.045 995 I CB 1.978 40.015 38.000 0.062 0.000 1.238 995 I HN 0.590 nan 8.210 nan 0.000 0.424 996 D N 5.925 126.393 120.400 0.114 0.000 2.626 996 D HA 0.472 5.112 4.640 0.000 0.000 0.278 996 D C -0.797 175.545 176.300 0.070 0.000 1.211 996 D CA -0.345 53.704 54.000 0.081 0.000 0.903 996 D CB 2.538 43.387 40.800 0.082 0.000 1.408 996 D HN 0.380 nan 8.370 nan 0.000 0.454 997 I N 1.141 121.683 120.570 -0.046 0.000 2.618 997 I HA 0.042 4.212 4.170 0.000 0.000 0.284 997 I C 0.887 176.741 176.117 -0.438 0.000 1.146 997 I CA 0.280 61.442 61.300 -0.230 0.000 1.425 997 I CB 0.925 38.694 38.000 -0.385 0.000 1.383 997 I HN 0.058 nan 8.210 nan 0.000 0.562 998 S N 5.354 120.905 115.700 -0.248 0.000 2.448 998 S HA 0.244 4.714 4.470 0.000 0.000 0.279 998 S C 0.507 174.957 174.600 -0.250 0.000 1.195 998 S CA -0.176 57.920 58.200 -0.172 0.000 1.051 998 S CB 0.178 63.367 63.200 -0.018 0.000 0.948 998 S HN 0.463 nan 8.310 nan 0.000 0.493 999 Y N 2.724 123.064 120.300 0.066 0.000 2.500 999 Y HA 0.122 4.672 4.550 0.000 0.000 0.284 999 Y C 2.317 178.245 175.900 0.047 0.000 1.118 999 Y CA 0.426 58.558 58.100 0.052 0.000 1.241 999 Y CB 0.342 38.826 38.460 0.040 0.000 1.171 999 Y HN 0.786 nan 8.280 nan 0.000 0.540 1000 S N -1.940 113.873 115.700 0.188 0.000 2.787 1000 S HA 0.137 4.607 4.470 0.000 0.000 0.255 1000 S C 0.746 175.399 174.600 0.088 0.000 1.051 1000 S CA -0.264 58.012 58.200 0.127 0.000 1.124 1000 S CB 0.138 63.409 63.200 0.118 0.000 1.104 1000 S HN 0.121 nan 8.310 nan 0.000 0.623 1001 E N 1.803 122.047 120.200 0.074 0.000 2.358 1001 E HA 0.157 4.507 4.350 0.000 0.000 0.195 1001 E C 0.656 177.284 176.600 0.047 0.000 1.010 1001 E CA 0.841 57.265 56.400 0.040 0.000 0.856 1001 E CB 0.318 30.023 29.700 0.008 0.000 0.795 1001 E HN 0.522 nan 8.360 nan 0.000 0.504 1002 T N -1.202 113.403 114.554 0.086 0.000 2.894 1002 T HA 0.207 4.557 4.350 0.000 0.000 0.309 1002 T C -0.066 174.694 174.700 0.099 0.000 1.208 1002 T CA -0.861 61.318 62.100 0.132 0.000 1.016 1002 T CB 1.040 70.063 68.868 0.258 0.000 1.192 1002 T HN 0.011 nan 8.240 nan 0.000 0.491 1003 K N 2.097 122.547 120.400 0.084 0.000 2.365 1003 K HA 0.213 4.533 4.320 0.000 0.000 0.197 1003 K C 0.669 177.281 176.600 0.019 0.000 1.042 1003 K CA -0.161 56.155 56.287 0.048 0.000 0.987 1003 K CB 0.240 32.760 32.500 0.032 0.000 0.779 1003 K HN 0.362 nan 8.250 nan 0.000 0.484 1004 R N 2.206 122.704 120.500 -0.003 0.000 2.643 1004 R HA 0.095 4.435 4.340 0.000 0.000 0.270 1004 R C 0.011 176.290 176.300 -0.035 0.000 1.061 1004 R CA 0.001 56.052 56.100 -0.082 0.000 1.107 1004 R CB 0.670 30.819 30.300 -0.252 0.000 0.999 1004 R HN 0.094 nan 8.270 nan 0.000 0.460 1005 K N 1.495 121.871 120.400 -0.040 0.000 2.090 1005 K HA 0.033 4.353 4.320 0.000 0.000 0.250 1005 K C -0.147 176.453 176.600 0.001 0.000 1.004 1005 K CA -0.411 55.876 56.287 -0.001 0.000 0.919 1005 K CB 0.638 33.145 32.500 0.010 0.000 1.045 1005 K HN 0.598 nan 8.250 nan 0.000 0.471 1006 N N -0.370 118.352 118.700 0.038 0.000 2.741 1006 N HA -0.155 4.585 4.740 0.000 0.000 0.250 1006 N C -1.169 174.403 175.510 0.104 0.000 1.115 1006 N CA 0.678 53.776 53.050 0.080 0.000 0.724 1006 N CB -1.602 36.936 38.487 0.086 0.000 1.090 1006 N HN 0.192 nan 8.380 nan 0.000 0.558 1007 V N 1.657 121.613 119.914 0.069 0.000 2.439 1007 V HA 0.588 4.708 4.120 0.000 0.000 0.282 1007 V C 0.409 176.579 176.094 0.126 0.000 1.039 1007 V CA -0.793 61.548 62.300 0.068 0.000 0.913 1007 V CB 0.855 32.732 31.823 0.089 0.000 0.983 1007 V HN 0.230 nan 8.190 nan 0.000 0.460 1008 F N 2.703 122.728 119.950 0.125 0.000 2.458 1008 F HA 0.770 5.297 4.527 0.000 0.000 0.330 1008 F C -0.126 175.759 175.800 0.141 0.000 1.082 1008 F CA -1.198 56.863 58.000 0.101 0.000 0.995 1008 F CB 1.067 40.131 39.000 0.107 0.000 1.170 1008 F HN 0.398 nan 8.300 nan 0.000 0.478 1009 R N 3.931 124.596 120.500 0.274 0.000 2.295 1009 R HA 0.622 4.962 4.340 0.000 0.000 0.324 1009 R C -1.980 174.480 176.300 0.267 0.000 0.968 1009 R CA -0.868 55.335 56.100 0.171 0.000 0.837 1009 R CB 1.436 31.786 30.300 0.082 0.000 1.133 1009 R HN 0.950 nan 8.270 nan 0.000 0.450 1010 L N 3.568 124.961 121.223 0.284 0.000 2.307 1010 L HA 0.494 4.834 4.340 0.000 0.000 0.284 1010 L C -1.189 175.781 176.870 0.167 0.000 1.023 1010 L CA 0.130 55.140 54.840 0.284 0.000 0.810 1010 L CB 2.258 44.574 42.059 0.429 0.000 1.231 1010 L HN 0.617 nan 8.230 nan 0.000 0.423 1011 T N 3.135 117.763 114.554 0.124 0.000 2.812 1011 T HA 0.685 5.035 4.350 0.000 0.000 0.282 1011 T C -0.281 174.461 174.700 0.070 0.000 0.990 1011 T CA -0.442 61.706 62.100 0.080 0.000 0.960 1011 T CB 1.396 70.300 68.868 0.060 0.000 0.948 1011 T HN 0.793 nan 8.240 nan 0.000 0.438 1012 T N -1.501 113.088 114.554 0.058 0.000 2.888 1012 T HA 0.492 4.842 4.350 0.000 0.000 0.288 1012 T C 1.630 176.348 174.700 0.029 0.000 1.063 1012 T CA -0.254 61.872 62.100 0.043 0.000 1.010 1012 T CB 1.270 70.166 68.868 0.046 0.000 1.214 1012 T HN 0.367 nan 8.240 nan 0.000 0.533 1013 S N 0.140 115.853 115.700 0.021 0.000 2.400 1013 S HA -0.145 4.325 4.470 0.000 0.000 0.232 1013 S C 1.040 175.648 174.600 0.013 0.000 1.025 1013 S CA 1.406 59.615 58.200 0.014 0.000 0.993 1013 S CB -0.653 62.553 63.200 0.009 0.000 0.808 1013 S HN 0.750 nan 8.310 nan 0.000 0.478 1014 D N 0.697 121.107 120.400 0.016 0.000 2.338 1014 D HA 0.217 4.857 4.640 0.000 0.000 0.208 1014 D C 1.003 177.313 176.300 0.017 0.000 0.997 1014 D CA 0.856 54.864 54.000 0.013 0.000 0.880 1014 D CB 0.598 41.404 40.800 0.011 0.000 0.980 1014 D HN 0.660 nan 8.370 nan 0.000 0.509 1015 C N -0.831 118.485 119.300 0.026 0.000 3.311 1015 C HA 0.761 5.221 4.460 0.000 0.000 0.325 1015 C C -1.198 173.811 174.990 0.032 0.000 1.352 1015 C CA -0.960 58.075 59.018 0.028 0.000 1.308 1015 C CB 2.175 29.945 27.740 0.051 0.000 1.619 1015 C HN 0.087 nan 8.230 nan 0.000 0.469 1016 E N 0.168 120.371 120.200 0.006 0.000 2.290 1016 E HA 0.738 5.088 4.350 0.000 0.000 0.274 1016 E C -0.724 175.831 176.600 -0.075 0.000 0.889 1016 E CA -0.340 56.058 56.400 -0.004 0.000 0.760 1016 E CB 1.926 31.617 29.700 -0.015 0.000 1.206 1016 E HN 1.351 nan 8.360 nan 0.000 0.419 1017 C N 2.058 121.310 119.300 -0.081 0.000 3.288 1017 C HA 0.679 5.139 4.460 0.000 0.000 0.318 1017 C C -1.197 173.597 174.990 -0.325 0.000 1.356 1017 C CA -1.108 57.733 59.018 -0.294 0.000 1.359 1017 C CB -0.035 27.534 27.740 -0.285 0.000 1.688 1017 C HN 0.691 nan 8.230 nan 0.000 0.467 1018 L N 1.146 122.003 121.223 -0.610 0.000 2.317 1018 L HA 0.706 5.046 4.340 0.000 0.000 0.281 1018 L C -0.971 175.506 176.870 -0.656 0.000 1.024 1018 L CA -0.206 54.349 54.840 -0.474 0.000 0.810 1018 L CB 1.244 43.063 42.059 -0.400 0.000 1.240 1018 L HN 0.627 nan 8.230 nan 0.000 0.427 1019 F N 1.021 120.700 119.950 -0.452 0.000 2.493 1019 F HA 0.380 4.907 4.527 0.000 0.000 0.329 1019 F C 0.127 175.663 175.800 -0.441 0.000 1.126 1019 F CA -0.506 57.183 58.000 -0.519 0.000 0.937 1019 F CB 1.858 40.164 39.000 -1.156 0.000 1.146 1019 F HN 0.404 nan 8.300 nan 0.000 0.442 1020 Q N 2.958 122.821 119.800 0.106 0.000 2.314 1020 Q HA 0.738 5.079 4.340 0.000 0.000 0.259 1020 Q C -0.731 175.315 176.000 0.076 0.000 0.951 1020 Q CA -0.632 55.194 55.803 0.038 0.000 0.909 1020 Q CB 1.551 30.227 28.738 -0.104 0.000 1.236 1020 Q HN 0.866 nan 8.270 nan 0.000 0.444 1021 A N 3.521 126.423 122.820 0.137 0.000 2.246 1021 A HA 0.205 4.526 4.320 0.000 0.000 0.291 1021 A C 0.676 178.355 177.584 0.158 0.000 1.103 1021 A CA -0.328 51.833 52.037 0.207 0.000 0.844 1021 A CB 0.546 19.761 19.000 0.360 0.000 1.136 1021 A HN 0.969 nan 8.150 nan 0.000 0.500 1022 E N -0.271 120.033 120.200 0.174 0.000 2.107 1022 E HA -0.079 4.271 4.350 0.000 0.000 0.191 1022 E C -0.341 176.322 176.600 0.104 0.000 0.982 1022 E CA 1.567 58.043 56.400 0.127 0.000 0.809 1022 E CB 0.049 29.831 29.700 0.135 0.000 0.756 1022 E HN 0.830 nan 8.360 nan 0.000 0.459 1023 D N -2.569 117.903 120.400 0.120 0.000 2.825 1023 D HA 0.097 4.737 4.640 0.000 0.000 0.327 1023 D C 0.679 177.045 176.300 0.110 0.000 1.277 1023 D CA -0.717 53.340 54.000 0.095 0.000 0.950 1023 D CB 0.513 41.359 40.800 0.077 0.000 1.438 1023 D HN -0.293 nan 8.370 nan 0.000 0.526 1024 R N -0.341 120.212 120.500 0.088 0.000 2.080 1024 R HA -0.145 4.196 4.340 0.000 0.000 0.236 1024 R C 0.728 177.084 176.300 0.093 0.000 1.137 1024 R CA 1.907 58.060 56.100 0.089 0.000 0.943 1024 R CB -0.550 29.792 30.300 0.069 0.000 0.846 1024 R HN 0.474 nan 8.270 nan 0.000 0.431 1025 D N 0.427 120.873 120.400 0.075 0.000 2.123 1025 D HA -0.175 4.465 4.640 0.000 0.000 0.196 1025 D C 1.540 177.885 176.300 0.075 0.000 0.992 1025 D CA 1.446 55.482 54.000 0.060 0.000 0.833 1025 D CB -0.474 40.351 40.800 0.043 0.000 0.954 1025 D HN 0.317 nan 8.370 nan 0.000 0.455 1026 D N -0.336 120.136 120.400 0.119 0.000 2.117 1026 D HA -0.113 4.527 4.640 0.000 0.000 0.198 1026 D C 2.047 178.524 176.300 0.295 0.000 0.982 1026 D CA 0.577 54.687 54.000 0.183 0.000 0.828 1026 D CB -0.143 40.799 40.800 0.237 0.000 0.967 1026 D HN 0.107 nan 8.370 nan 0.000 0.464 1027 M N -0.289 119.478 119.600 0.278 0.000 2.086 1027 M HA -0.153 4.327 4.480 0.000 0.000 0.261 1027 M C 1.920 178.332 176.300 0.187 0.000 1.067 1027 M CA 1.277 56.776 55.300 0.332 0.000 1.116 1027 M CB -0.107 32.659 32.600 0.276 0.000 1.348 1027 M HN 0.092 nan 8.290 nan 0.000 0.407 1028 L N 0.086 121.374 121.223 0.107 0.000 2.093 1028 L HA -0.142 4.198 4.340 0.000 0.000 0.208 1028 L C 2.766 179.627 176.870 -0.015 0.000 1.085 1028 L CA 1.111 55.973 54.840 0.036 0.000 0.755 1028 L CB -0.943 41.136 42.059 0.033 0.000 0.904 1028 L HN 0.407 nan 8.230 nan 0.000 0.435 1029 A N -0.703 122.104 122.820 -0.023 0.000 1.898 1029 A HA -0.213 4.107 4.320 0.000 0.000 0.216 1029 A C 1.931 179.392 177.584 -0.205 0.000 1.181 1029 A CA 1.162 53.124 52.037 -0.125 0.000 0.620 1029 A CB -0.866 18.035 19.000 -0.165 0.000 0.819 1029 A HN 0.480 nan 8.150 nan 0.000 0.442 1030 W N 0.040 121.243 121.300 -0.162 0.000 2.355 1030 W HA -0.124 4.536 4.660 0.000 0.000 0.309 1030 W C 2.088 178.306 176.519 -0.502 0.000 1.206 1030 W CA 1.179 58.334 57.345 -0.316 0.000 1.284 1030 W CB -0.277 28.989 29.460 -0.323 0.000 1.145 1030 W HN 0.250 nan 8.180 nan 0.000 0.502 1031 I N 0.299 120.694 120.570 -0.291 0.000 2.127 1031 I HA -0.375 3.796 4.170 0.000 0.000 0.241 1031 I C 2.480 178.503 176.117 -0.156 0.000 1.075 1031 I CA 1.705 62.826 61.300 -0.299 0.000 1.334 1031 I CB -0.681 37.209 38.000 -0.183 0.000 1.040 1031 I HN -0.066 nan 8.210 nan 0.000 0.405 1032 K N 0.427 120.759 120.400 -0.115 0.000 2.063 1032 K HA -0.189 4.131 4.320 0.000 0.000 0.208 1032 K C 2.047 178.592 176.600 -0.092 0.000 1.048 1032 K CA 2.095 58.330 56.287 -0.087 0.000 0.928 1032 K CB -0.090 32.363 32.500 -0.079 0.000 0.713 1032 K HN 0.260 nan 8.250 nan 0.000 0.442 1033 T N 1.263 115.741 114.554 -0.126 0.000 2.777 1033 T HA -0.060 4.290 4.350 0.000 0.000 0.266 1033 T C 1.845 176.504 174.700 -0.068 0.000 1.040 1033 T CA 1.356 63.383 62.100 -0.122 0.000 1.141 1033 T CB -0.137 68.599 68.868 -0.219 0.000 0.868 1033 T HN 0.172 nan 8.240 nan 0.000 0.444 1034 I N 1.100 121.637 120.570 -0.054 0.000 2.208 1034 I HA -0.250 3.920 4.170 0.000 0.000 0.245 1034 I C 2.837 178.941 176.117 -0.022 0.000 1.097 1034 I CA 1.405 62.692 61.300 -0.023 0.000 1.363 1034 I CB -0.403 37.567 38.000 -0.051 0.000 1.051 1034 I HN 0.301 nan 8.210 nan 0.000 0.413 1035 Q N 0.514 120.289 119.800 -0.041 0.000 2.014 1035 Q HA -0.278 4.062 4.340 0.000 0.000 0.207 1035 Q C 2.048 178.037 176.000 -0.018 0.000 0.993 1035 Q CA 1.903 57.690 55.803 -0.027 0.000 0.850 1035 Q CB -0.217 28.501 28.738 -0.033 0.000 0.916 1035 Q HN 0.522 nan 8.270 nan 0.000 0.417 1036 E N 0.183 120.368 120.200 -0.025 0.000 2.409 1036 E HA -0.120 4.230 4.350 0.000 0.000 0.198 1036 E C 1.937 178.536 176.600 -0.003 0.000 1.024 1036 E CA 0.879 57.268 56.400 -0.019 0.000 0.861 1036 E CB 0.029 29.711 29.700 -0.031 0.000 0.788 1036 E HN 0.299 nan 8.360 nan 0.000 0.521 1037 S N -0.079 115.627 115.700 0.009 0.000 2.489 1037 S HA -0.021 4.449 4.470 0.000 0.000 0.228 1037 S C 1.189 175.833 174.600 0.074 0.000 0.995 1037 S CA -0.145 58.083 58.200 0.047 0.000 0.934 1037 S CB 0.221 63.457 63.200 0.061 0.000 0.771 1037 S HN 0.004 nan 8.310 nan 0.000 0.522 1038 S N 2.920 118.635 115.700 0.025 0.000 2.549 1038 S HA 0.218 4.688 4.470 0.000 0.000 0.283 1038 S C 0.907 175.490 174.600 -0.030 0.000 1.320 1038 S CA -0.263 57.923 58.200 -0.023 0.000 1.058 1038 S CB 0.171 63.348 63.200 -0.038 0.000 0.882 1038 S HN 0.717 nan 8.310 nan 0.000 0.498 1039 N N 4.801 123.451 118.700 -0.085 0.000 2.230 1039 N HA 0.110 4.850 4.740 0.000 0.000 0.202 1039 N C -0.170 175.300 175.510 -0.066 0.000 1.119 1039 N CA -0.099 52.921 53.050 -0.051 0.000 0.851 1039 N CB -0.350 38.128 38.487 -0.015 0.000 0.990 1039 N HN 0.488 nan 8.380 nan 0.000 0.497 1040 L N 1.689 122.862 121.223 -0.084 0.000 2.456 1040 L HA 0.102 4.442 4.340 0.000 0.000 0.272 1040 L C 0.643 177.490 176.870 -0.038 0.000 1.189 1040 L CA -0.669 54.131 54.840 -0.066 0.000 0.846 1040 L CB 0.173 42.191 42.059 -0.069 0.000 1.111 1040 L HN 0.267 nan 8.230 nan 0.000 0.475 1041 N N 0.930 119.611 118.700 -0.030 0.000 2.294 1041 N HA -0.047 4.693 4.740 0.000 0.000 0.248 1041 N C 0.577 176.077 175.510 -0.017 0.000 1.300 1041 N CA -0.364 52.674 53.050 -0.020 0.000 0.925 1041 N CB 0.354 38.831 38.487 -0.016 0.000 1.188 1041 N HN 0.587 nan 8.380 nan 0.000 0.512 1042 E N -0.863 119.330 120.200 -0.012 0.000 2.110 1042 E HA -0.285 4.065 4.350 0.000 0.000 0.193 1042 E C 1.375 177.969 176.600 -0.010 0.000 0.988 1042 E CA 1.392 57.786 56.400 -0.010 0.000 0.804 1042 E CB 0.001 29.697 29.700 -0.007 0.000 0.745 1042 E HN 0.806 nan 8.360 nan 0.000 0.458 1043 E N 0.798 120.992 120.200 -0.010 0.000 2.046 1043 E HA -0.193 4.157 4.350 0.000 0.000 0.190 1043 E C 1.601 178.195 176.600 -0.010 0.000 0.982 1043 E CA 1.754 58.149 56.400 -0.008 0.000 0.800 1043 E CB -0.250 29.446 29.700 -0.007 0.000 0.756 1043 E HN 0.124 nan 8.360 nan 0.000 0.449 1044 D N 0.208 120.599 120.400 -0.015 0.000 2.117 1044 D HA -0.113 4.527 4.640 0.000 0.000 0.197 1044 D C 1.897 178.186 176.300 -0.019 0.000 0.987 1044 D CA 1.909 55.898 54.000 -0.019 0.000 0.829 1044 D CB -0.577 40.206 40.800 -0.027 0.000 0.961 1044 D HN 0.275 nan 8.370 nan 0.000 0.460 1045 T N 0.133 114.676 114.554 -0.019 0.000 2.684 1045 T HA -0.116 4.235 4.350 0.000 0.000 0.267 1045 T C 1.981 176.676 174.700 -0.009 0.000 1.036 1045 T CA 1.607 63.698 62.100 -0.015 0.000 1.148 1045 T CB -0.681 68.178 68.868 -0.015 0.000 0.863 1045 T HN 0.271 nan 8.240 nan 0.000 0.436 1046 G N 0.793 109.589 108.800 -0.007 0.000 2.446 1046 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 1046 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 1046 G C 1.706 176.604 174.900 -0.002 0.000 1.168 1046 G CA 0.963 46.061 45.100 -0.004 0.000 0.771 1046 G HN 0.443 nan 8.290 nan 0.000 0.551 1047 V N 1.634 121.546 119.914 -0.004 0.000 2.323 1047 V HA -0.161 3.959 4.120 0.000 0.000 0.244 1047 V C 3.351 179.444 176.094 -0.002 0.000 1.041 1047 V CA 2.441 64.739 62.300 -0.003 0.000 1.025 1047 V CB -0.861 30.959 31.823 -0.004 0.000 0.656 1047 V HN 0.655 nan 8.190 nan 0.000 0.451 1048 T N -1.573 112.978 114.554 -0.005 0.000 2.708 1048 T HA -0.241 4.109 4.350 0.000 0.000 0.266 1048 T C 1.638 176.339 174.700 0.003 0.000 1.037 1048 T CA 1.997 64.095 62.100 -0.003 0.000 1.146 1048 T CB -0.853 68.010 68.868 -0.009 0.000 0.865 1048 T HN 0.555 nan 8.240 nan 0.000 0.435 1049 N N 1.067 119.768 118.700 0.002 0.000 2.021 1049 N HA -0.203 4.537 4.740 0.000 0.000 0.198 1049 N C 2.250 177.765 175.510 0.009 0.000 1.041 1049 N CA 1.502 54.556 53.050 0.007 0.000 0.862 1049 N CB -0.269 38.221 38.487 0.006 0.000 1.048 1049 N HN 0.381 nan 8.380 nan 0.000 0.427 1050 R N 1.144 121.647 120.500 0.006 0.000 2.103 1050 R HA -0.181 4.159 4.340 0.000 0.000 0.242 1050 R C 0.866 177.171 176.300 0.009 0.000 1.142 1050 R CA 1.904 58.008 56.100 0.007 0.000 0.960 1050 R CB -0.128 30.175 30.300 0.005 0.000 0.858 1050 R HN 0.238 nan 8.270 nan 0.000 0.439 1051 D N 0.384 120.789 120.400 0.008 0.000 2.123 1051 D HA -0.075 4.565 4.640 0.000 0.000 0.200 1051 D C 2.053 178.360 176.300 0.013 0.000 0.976 1051 D CA 0.978 54.983 54.000 0.009 0.000 0.831 1051 D CB -0.095 40.709 40.800 0.007 0.000 0.974 1051 D HN 0.262 nan 8.370 nan 0.000 0.469 1052 L N 0.258 121.490 121.223 0.014 0.000 2.072 1052 L HA -0.049 4.291 4.340 0.000 0.000 0.205 1052 L C 2.443 179.327 176.870 0.022 0.000 1.079 1052 L CA 0.573 55.424 54.840 0.019 0.000 0.752 1052 L CB -0.277 41.795 42.059 0.022 0.000 0.906 1052 L HN -0.005 nan 8.230 nan 0.000 0.436 1053 I N -0.468 120.114 120.570 0.020 0.000 2.127 1053 I HA -0.299 3.871 4.170 0.000 0.000 0.241 1053 I C 2.656 178.785 176.117 0.021 0.000 1.075 1053 I CA 1.371 62.683 61.300 0.020 0.000 1.334 1053 I CB -0.347 37.662 38.000 0.016 0.000 1.040 1053 I HN 0.178 nan 8.210 nan 0.000 0.405 1054 S N 0.291 116.002 115.700 0.019 0.000 2.370 1054 S HA -0.250 4.220 4.470 0.000 0.000 0.226 1054 S C 2.070 176.685 174.600 0.026 0.000 1.033 1054 S CA 1.405 59.618 58.200 0.021 0.000 1.011 1054 S CB -0.451 62.759 63.200 0.016 0.000 0.852 1054 S HN 0.381 nan 8.310 nan 0.000 0.457 1055 R N 1.102 121.616 120.500 0.024 0.000 2.081 1055 R HA 0.014 4.354 4.340 0.000 0.000 0.235 1055 R C 2.506 178.828 176.300 0.037 0.000 1.131 1055 R CA 1.024 57.140 56.100 0.026 0.000 0.960 1055 R CB -0.125 30.187 30.300 0.021 0.000 0.856 1055 R HN 0.292 nan 8.270 nan 0.000 0.436 1056 R N 0.186 120.710 120.500 0.039 0.000 2.096 1056 R HA -0.095 4.245 4.340 0.000 0.000 0.235 1056 R C 2.335 178.678 176.300 0.072 0.000 1.127 1056 R CA 1.588 57.719 56.100 0.051 0.000 0.968 1056 R CB -0.299 30.025 30.300 0.040 0.000 0.861 1056 R HN 0.297 nan 8.270 nan 0.000 0.440 1057 I N 0.634 121.239 120.570 0.058 0.000 2.163 1057 I HA -0.323 3.847 4.170 0.000 0.000 0.243 1057 I C 2.571 178.754 176.117 0.110 0.000 1.085 1057 I CA 1.412 62.757 61.300 0.075 0.000 1.347 1057 I CB -0.249 37.778 38.000 0.046 0.000 1.044 1057 I HN 0.136 nan 8.210 nan 0.000 0.408 1058 K N 1.039 121.483 120.400 0.073 0.000 2.097 1058 K HA -0.175 4.146 4.320 0.000 0.000 0.205 1058 K C 1.967 178.603 176.600 0.059 0.000 1.050 1058 K CA 1.319 57.641 56.287 0.058 0.000 0.938 1058 K CB 0.035 32.555 32.500 0.034 0.000 0.718 1058 K HN 0.270 nan 8.250 nan 0.000 0.442 1059 E N -0.770 119.469 120.200 0.065 0.000 2.204 1059 E HA -0.230 4.120 4.350 0.000 0.000 0.195 1059 E C 1.616 178.263 176.600 0.079 0.000 0.990 1059 E CA 1.244 57.678 56.400 0.056 0.000 0.821 1059 E CB -0.078 29.653 29.700 0.052 0.000 0.750 1059 E HN 0.407 nan 8.360 nan 0.000 0.477 1060 Y N 1.418 121.719 120.300 0.001 0.000 2.206 1060 Y HA -0.043 4.507 4.550 0.000 0.000 0.292 1060 Y C 0.987 176.887 175.900 0.001 0.000 1.123 1060 Y CA 0.522 58.623 58.100 0.002 0.000 1.142 1060 Y CB 0.214 38.679 38.460 0.007 0.000 1.006 1060 Y HN -0.101 nan 8.280 nan 0.000 0.518 1061 N N 0.000 118.717 118.700 0.028 0.000 1.763 1061 N HA 0.000 4.740 4.740 0.000 0.000 0.220 1061 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 1061 N CB 0.000 38.518 38.487 0.051 0.000 1.341 1061 N HN 0.000 nan 8.380 nan 0.000 0.667