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_N 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 0.000 177.552 177.584 -0.053 0.000 1.274 931 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 931 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 932 A N 1.487 124.271 122.820 -0.060 0.000 1.929 932 A HA 0.408 4.728 4.320 0.000 0.000 0.216 932 A C 0.979 178.450 177.584 -0.189 0.000 1.176 932 A CA 2.117 54.093 52.037 -0.101 0.000 0.628 932 A CB -0.028 18.922 19.000 -0.083 0.000 0.816 932 A HN 1.020 nan 8.150 nan 0.000 0.444 933 K N -0.600 119.657 120.400 -0.238 0.000 2.578 933 K HA 0.362 4.682 4.320 0.000 0.000 0.269 933 K C -2.045 174.358 176.600 -0.329 0.000 0.941 933 K CA -0.426 55.599 56.287 -0.437 0.000 0.847 933 K CB 1.295 33.266 32.500 -0.883 0.000 1.397 933 K HN 0.462 nan 8.250 nan 0.000 0.422 934 E N 1.449 121.490 120.200 -0.265 0.000 2.366 934 E HA 0.765 5.115 4.350 0.000 0.000 0.278 934 E C -0.749 175.807 176.600 -0.073 0.000 0.923 934 E CA -1.294 55.049 56.400 -0.095 0.000 0.761 934 E CB 2.267 31.958 29.700 -0.014 0.000 1.231 934 E HN 0.733 nan 8.360 nan 0.000 0.443 935 G N 0.975 109.616 108.800 -0.264 0.000 2.340 935 G HA2 0.257 4.218 3.960 0.000 0.000 0.298 935 G HA3 0.257 4.218 3.960 0.000 0.000 0.298 935 G C -2.014 172.703 174.900 -0.305 0.000 1.498 935 G CA -1.207 43.823 45.100 -0.116 0.000 0.847 935 G HN 0.406 nan 8.290 nan 0.000 0.594 936 W N 0.042 121.383 121.300 0.069 0.000 2.216 936 W HA 0.627 5.288 4.660 0.001 0.000 0.326 936 W C 0.444 176.935 176.519 -0.047 0.000 1.319 936 W CA -0.147 57.233 57.345 0.058 0.000 1.213 936 W CB 0.854 30.383 29.460 0.115 0.000 1.171 936 W HN 0.302 nan 8.180 nan 0.000 0.557 937 L N 2.828 124.141 121.223 0.150 0.000 2.409 937 L HA 0.360 4.700 4.340 0.000 0.000 0.262 937 L C -0.513 176.409 176.870 0.086 0.000 0.992 937 L CA -1.317 53.541 54.840 0.030 0.000 0.817 937 L CB 1.968 43.994 42.059 -0.056 0.000 1.350 937 L HN 0.369 nan 8.230 nan 0.000 0.411 938 H N 1.453 120.644 119.070 0.201 0.000 2.582 938 H HA 0.423 4.979 4.556 0.000 0.000 0.345 938 H C -1.202 174.380 175.328 0.423 0.000 1.104 938 H CA 0.135 56.341 56.048 0.263 0.000 1.390 938 H CB 1.349 31.135 29.762 0.040 0.000 1.461 938 H HN 0.372 nan 8.280 nan 0.000 0.551 939 F N 3.020 123.195 119.950 0.375 0.000 2.561 939 F HA 0.475 5.002 4.527 0.000 0.000 0.313 939 F C -1.209 174.435 175.800 -0.258 0.000 1.126 939 F CA -0.921 57.014 58.000 -0.110 0.000 0.918 939 F CB 1.232 40.071 39.000 -0.269 0.000 1.199 939 F HN 0.625 nan 8.300 nan 0.000 0.444 940 R N 5.341 124.919 120.500 -1.537 0.000 2.584 940 R HA 0.695 5.035 4.340 0.000 0.000 0.276 940 R C -3.445 171.986 176.300 -1.448 0.000 1.046 940 R CA -2.021 53.083 56.100 -1.661 0.000 0.906 940 R CB 1.948 31.326 30.300 -1.538 0.000 1.215 940 R HN 0.325 nan 8.270 nan 0.000 0.449 941 P HA 0.175 nan 4.420 nan 0.000 0.274 941 P C -0.179 176.858 177.300 -0.438 0.000 1.231 941 P CA -0.596 62.148 63.100 -0.593 0.000 0.790 941 P CB 0.952 32.448 31.700 -0.339 0.000 0.951 942 L N 0.758 121.813 121.223 -0.281 0.000 2.445 942 L HA 0.214 4.554 4.340 0.000 0.000 0.207 942 L C 0.618 177.405 176.870 -0.138 0.000 1.053 942 L CA 0.441 55.157 54.840 -0.205 0.000 0.841 942 L CB 0.140 42.110 42.059 -0.149 0.000 1.074 942 L HN 0.148 nan 8.230 nan 0.000 0.479 957 W N 1.876 123.089 121.300 -0.145 0.000 2.181 957 W HA 0.429 5.089 4.660 0.000 0.000 0.335 957 W C 0.983 177.476 176.519 -0.044 0.000 1.310 957 W CA 0.498 57.760 57.345 -0.138 0.000 1.226 957 W CB 0.764 30.130 29.460 -0.157 0.000 1.155 957 W HN 0.348 nan 8.180 nan 0.000 0.565 958 K N 1.763 122.341 120.400 0.296 0.000 2.464 958 K HA 0.420 4.740 4.320 0.000 0.000 0.253 958 K C -1.071 175.793 176.600 0.439 0.000 0.933 958 K CA -1.179 55.293 56.287 0.308 0.000 0.801 958 K CB 1.826 34.471 32.500 0.241 0.000 1.271 958 K HN 0.491 nan 8.250 nan 0.000 0.430 959 Q N 3.058 123.117 119.800 0.432 0.000 2.296 959 Q HA 0.186 4.526 4.340 0.000 0.000 0.262 959 Q C -0.919 175.367 176.000 0.477 0.000 0.981 959 Q CA -0.105 55.954 55.803 0.428 0.000 0.905 959 Q CB 0.677 29.571 28.738 0.260 0.000 1.186 959 Q HN 0.509 nan 8.270 nan 0.000 0.399 960 M N 3.459 123.360 119.600 0.501 0.000 2.518 960 M HA 0.223 4.703 4.480 0.000 0.000 0.300 960 M C -1.381 175.097 176.300 0.297 0.000 1.175 960 M CA -0.770 54.774 55.300 0.407 0.000 0.890 960 M CB 1.544 34.258 32.600 0.189 0.000 1.710 960 M HN 0.629 nan 8.290 nan 0.000 0.453 961 Y N 1.877 122.065 120.300 -0.187 0.000 2.425 961 Y HA 0.503 5.054 4.550 0.000 0.000 0.347 961 Y C -0.691 175.114 175.900 -0.159 0.000 0.976 961 Y CA -0.337 57.398 58.100 -0.608 0.000 1.190 961 Y CB 0.641 38.466 38.460 -1.059 0.000 1.136 961 Y HN 0.377 nan 8.280 nan 0.000 0.517 962 V N 7.255 126.850 119.914 -0.533 0.000 2.435 962 V HA 0.439 4.559 4.120 0.000 0.000 0.290 962 V C -0.683 175.334 176.094 -0.129 0.000 1.030 962 V CA -0.816 61.311 62.300 -0.287 0.000 0.881 962 V CB 1.420 33.001 31.823 -0.404 0.000 0.983 962 V HN 0.513 nan 8.190 nan 0.000 0.445 963 V N 5.869 125.821 119.914 0.063 0.000 2.483 963 V HA 0.435 4.556 4.120 0.000 0.000 0.297 963 V C -0.539 175.711 176.094 0.260 0.000 1.027 963 V CA -0.626 61.788 62.300 0.190 0.000 0.855 963 V CB 1.778 33.759 31.823 0.263 0.000 0.995 963 V HN 0.675 nan 8.190 nan 0.000 0.424 964 L N 6.573 127.927 121.223 0.218 0.000 2.257 964 L HA 0.596 4.936 4.340 0.000 0.000 0.290 964 L C 0.041 176.988 176.870 0.128 0.000 1.044 964 L CA 0.234 55.180 54.840 0.176 0.000 0.810 964 L CB 0.513 42.648 42.059 0.126 0.000 1.193 964 L HN 0.604 nan 8.230 nan 0.000 0.425 965 R N 4.206 124.828 120.500 0.204 0.000 2.439 965 R HA 0.660 5.000 4.340 0.000 0.000 0.310 965 R C 0.651 176.994 176.300 0.071 0.000 0.955 965 R CA -0.195 55.982 56.100 0.128 0.000 0.853 965 R CB 1.535 31.913 30.300 0.130 0.000 1.171 965 R HN 0.921 nan 8.270 nan 0.000 0.449 966 G N 3.061 111.862 108.800 0.002 0.000 2.596 966 G HA2 -0.392 3.568 3.960 0.000 0.000 0.304 966 G HA3 -0.392 3.568 3.960 0.000 0.000 0.304 966 G C 0.299 175.187 174.900 -0.021 0.000 1.189 966 G CA 0.551 45.615 45.100 -0.059 0.000 0.986 966 G HN 0.919 nan 8.290 nan 0.000 0.548 967 H N -0.313 118.773 119.070 0.027 0.000 2.475 967 H HA 0.648 5.204 4.556 0.000 0.000 0.276 967 H C -0.033 175.283 175.328 -0.019 0.000 1.126 967 H CA 0.418 56.469 56.048 0.004 0.000 1.023 967 H CB 0.044 29.805 29.762 -0.003 0.000 1.669 967 H HN 0.321 nan 8.280 nan 0.000 0.573 968 S N 1.663 117.319 115.700 -0.073 0.000 2.482 968 S HA 0.380 4.851 4.470 0.000 0.000 0.303 968 S C -0.699 173.786 174.600 -0.191 0.000 1.091 968 S CA -0.689 57.408 58.200 -0.172 0.000 1.057 968 S CB 2.255 65.266 63.200 -0.315 0.000 1.031 968 S HN 0.270 nan 8.310 nan 0.000 0.485 969 L N 3.991 125.053 121.223 -0.268 0.000 2.280 969 L HA 0.525 4.865 4.340 0.000 0.000 0.287 969 L C -1.746 174.908 176.870 -0.360 0.000 1.023 969 L CA -0.308 54.422 54.840 -0.183 0.000 0.819 969 L CB 0.276 42.258 42.059 -0.129 0.000 1.212 969 L HN 0.598 nan 8.230 nan 0.000 0.420 970 Y N 5.363 125.552 120.300 -0.185 0.000 2.331 970 Y HA 0.534 5.085 4.550 0.000 0.000 0.338 970 Y C -0.336 175.228 175.900 -0.560 0.000 0.992 970 Y CA -0.685 57.183 58.100 -0.387 0.000 1.121 970 Y CB 1.227 39.453 38.460 -0.391 0.000 1.184 970 Y HN 0.315 nan 8.280 nan 0.000 0.469 971 L N 5.313 126.253 121.223 -0.471 0.000 2.280 971 L HA 0.467 4.807 4.340 0.000 0.000 0.287 971 L C -1.222 175.396 176.870 -0.421 0.000 1.023 971 L CA -0.847 53.758 54.840 -0.391 0.000 0.819 971 L CB 0.610 42.455 42.059 -0.355 0.000 1.212 971 L HN 0.613 nan 8.230 nan 0.000 0.420 972 Y N 2.012 122.341 120.300 0.048 0.000 2.352 972 Y HA 0.291 4.841 4.550 0.000 0.000 0.339 972 Y C 1.165 177.132 175.900 0.112 0.000 0.992 972 Y CA -0.837 57.307 58.100 0.074 0.000 1.100 972 Y CB 2.159 40.665 38.460 0.076 0.000 1.192 972 Y HN 0.463 nan 8.280 nan 0.000 0.458 973 K N 0.605 121.175 120.400 0.284 0.000 2.148 973 K HA -0.132 4.188 4.320 0.000 0.000 0.204 973 K C -0.269 176.536 176.600 0.342 0.000 1.050 973 K CA 1.294 57.751 56.287 0.283 0.000 0.942 973 K CB 0.160 32.785 32.500 0.207 0.000 0.724 973 K HN 0.577 nan 8.250 nan 0.000 0.446 974 D N 0.055 120.616 120.400 0.267 0.000 2.696 974 D HA 0.085 4.725 4.640 0.000 0.000 0.251 974 D C 0.320 176.642 176.300 0.036 0.000 1.188 974 D CA -0.243 53.882 54.000 0.208 0.000 0.876 974 D CB 1.651 42.526 40.800 0.124 0.000 1.334 974 D HN -0.203 nan 8.370 nan 0.000 0.540 975 K N 2.935 123.291 120.400 -0.073 0.000 2.103 975 K HA -0.142 4.178 4.320 0.000 0.000 0.207 975 K C 1.537 177.914 176.600 -0.372 0.000 1.048 975 K CA 1.066 57.036 56.287 -0.529 0.000 0.930 975 K CB 0.235 32.292 32.500 -0.739 0.000 0.716 975 K HN 0.360 nan 8.250 nan 0.000 0.444 976 R N 0.358 120.751 120.500 -0.178 0.000 2.313 976 R HA -0.000 4.340 4.340 0.000 0.000 0.199 976 R C -0.375 175.834 176.300 -0.153 0.000 0.958 976 R CA 0.447 56.457 56.100 -0.151 0.000 1.047 976 R CB -0.002 30.253 30.300 -0.076 0.000 0.955 976 R HN 0.013 nan 8.270 nan 0.000 0.481 977 E N 1.724 121.814 120.200 -0.183 0.000 2.518 977 E HA 0.229 4.579 4.350 0.000 0.000 0.240 977 E C -1.231 175.144 176.600 -0.374 0.000 0.996 977 E CA -0.317 55.974 56.400 -0.182 0.000 0.768 977 E CB 0.818 30.479 29.700 -0.065 0.000 1.329 977 E HN 0.241 nan 8.360 nan 0.000 0.408 987 P HA 0.325 nan 4.420 nan 0.000 0.275 987 P C -0.490 176.648 177.300 -0.269 0.000 1.270 987 P CA -0.260 62.579 63.100 -0.435 0.000 0.791 987 P CB 0.798 31.877 31.700 -1.036 0.000 1.089 988 I N 0.131 120.550 120.570 -0.251 0.000 2.304 988 I HA 0.098 4.268 4.170 0.000 0.000 0.291 988 I C 0.921 176.976 176.117 -0.104 0.000 1.018 988 I CA -0.464 60.764 61.300 -0.120 0.000 1.260 988 I CB 1.146 39.120 38.000 -0.043 0.000 1.390 988 I HN 0.269 nan 8.210 nan 0.000 0.475 989 S N 5.342 121.015 115.700 -0.045 0.000 2.510 989 S HA 0.172 4.642 4.470 0.000 0.000 0.279 989 S C 0.722 175.346 174.600 0.041 0.000 1.284 989 S CA -0.670 57.548 58.200 0.030 0.000 1.059 989 S CB 0.633 63.870 63.200 0.062 0.000 0.901 989 S HN 0.515 nan 8.310 nan 0.000 0.491 990 V N 3.414 123.370 119.914 0.069 0.000 3.214 990 V HA 0.376 4.496 4.120 0.000 0.000 0.330 990 V C 1.419 177.529 176.094 0.025 0.000 1.403 990 V CA -0.199 62.130 62.300 0.049 0.000 1.143 990 V CB -0.578 31.274 31.823 0.048 0.000 1.098 990 V HN 0.694 nan 8.190 nan 0.000 0.463 991 N N 2.545 121.230 118.700 -0.024 0.000 2.084 991 N HA 0.041 4.781 4.740 0.000 0.000 0.190 991 N C 0.858 176.307 175.510 -0.102 0.000 1.030 991 N CA 1.665 54.606 53.050 -0.181 0.000 0.849 991 N CB -0.046 38.142 38.487 -0.498 0.000 1.012 991 N HN 0.754 nan 8.380 nan 0.000 0.423 992 A N -0.270 122.513 122.820 -0.062 0.000 2.277 992 A HA 0.588 4.908 4.320 0.000 0.000 0.318 992 A C -0.435 177.148 177.584 -0.002 0.000 1.339 992 A CA -0.577 51.441 52.037 -0.032 0.000 0.875 992 A CB 0.033 19.015 19.000 -0.031 0.000 1.158 992 A HN 0.450 nan 8.150 nan 0.000 0.514 993 C N 1.499 120.803 119.300 0.008 0.000 3.285 993 C HA 0.799 5.259 4.460 0.000 0.000 0.325 993 C C -1.017 173.993 174.990 0.034 0.000 1.304 993 C CA -1.053 57.984 59.018 0.031 0.000 1.319 993 C CB 0.061 27.829 27.740 0.047 0.000 1.640 993 C HN 0.746 nan 8.230 nan 0.000 0.477 994 L N 2.188 123.440 121.223 0.049 0.000 2.322 994 L HA 0.743 5.084 4.340 0.000 0.000 0.279 994 L C -0.234 176.683 176.870 0.078 0.000 1.036 994 L CA -0.554 54.318 54.840 0.053 0.000 0.807 994 L CB 1.514 43.605 42.059 0.053 0.000 1.226 994 L HN 0.812 nan 8.230 nan 0.000 0.433 995 I N 1.877 122.490 120.570 0.071 0.000 2.571 995 I HA 0.450 4.620 4.170 0.000 0.000 0.289 995 I C -1.752 174.413 176.117 0.080 0.000 1.115 995 I CA -0.040 61.318 61.300 0.098 0.000 1.045 995 I CB 1.924 39.962 38.000 0.062 0.000 1.238 995 I HN 0.607 nan 8.210 nan 0.000 0.424 996 D N 5.936 126.402 120.400 0.111 0.000 2.626 996 D HA 0.485 5.125 4.640 0.000 0.000 0.278 996 D C -0.805 175.533 176.300 0.064 0.000 1.211 996 D CA -0.348 53.697 54.000 0.074 0.000 0.903 996 D CB 2.574 43.415 40.800 0.068 0.000 1.408 996 D HN 0.397 nan 8.370 nan 0.000 0.454 997 I N 1.160 121.697 120.570 -0.054 0.000 2.556 997 I HA 0.050 4.220 4.170 0.000 0.000 0.284 997 I C 0.844 176.693 176.117 -0.448 0.000 1.114 997 I CA 0.189 61.346 61.300 -0.238 0.000 1.418 997 I CB 1.016 38.788 38.000 -0.381 0.000 1.394 997 I HN 0.055 nan 8.210 nan 0.000 0.552 998 S N 5.401 120.947 115.700 -0.256 0.000 2.448 998 S HA 0.239 4.709 4.470 0.000 0.000 0.279 998 S C 0.502 174.944 174.600 -0.263 0.000 1.195 998 S CA -0.179 57.919 58.200 -0.170 0.000 1.051 998 S CB 0.176 63.372 63.200 -0.007 0.000 0.948 998 S HN 0.456 nan 8.310 nan 0.000 0.493 999 Y N 2.797 123.140 120.300 0.073 0.000 2.441 999 Y HA 0.124 4.674 4.550 0.000 0.000 0.288 999 Y C 2.334 178.269 175.900 0.057 0.000 1.118 999 Y CA 0.459 58.594 58.100 0.059 0.000 1.215 999 Y CB 0.316 38.801 38.460 0.042 0.000 1.118 999 Y HN 0.788 nan 8.280 nan 0.000 0.547 1000 S N -1.833 113.988 115.700 0.203 0.000 2.787 1000 S HA 0.151 4.621 4.470 0.000 0.000 0.255 1000 S C 0.701 175.370 174.600 0.115 0.000 1.051 1000 S CA -0.279 58.010 58.200 0.148 0.000 1.124 1000 S CB 0.132 63.418 63.200 0.143 0.000 1.104 1000 S HN 0.139 nan 8.310 nan 0.000 0.623 1001 E N 1.678 121.941 120.200 0.105 0.000 2.285 1001 E HA 0.170 4.521 4.350 0.000 0.000 0.194 1001 E C 0.733 177.374 176.600 0.068 0.000 0.997 1001 E CA 0.803 57.247 56.400 0.073 0.000 0.845 1001 E CB 0.350 30.082 29.700 0.052 0.000 0.782 1001 E HN 0.518 nan 8.360 nan 0.000 0.491 1002 T N -1.039 113.577 114.554 0.104 0.000 2.896 1002 T HA 0.239 4.589 4.350 0.000 0.000 0.297 1002 T C -0.169 174.597 174.700 0.110 0.000 1.108 1002 T CA -0.882 61.306 62.100 0.147 0.000 1.004 1002 T CB 1.051 70.079 68.868 0.267 0.000 1.159 1002 T HN 0.009 nan 8.240 nan 0.000 0.499 1003 K N 1.829 122.287 120.400 0.097 0.000 2.404 1003 K HA 0.255 4.575 4.320 0.000 0.000 0.194 1003 K C 0.518 177.134 176.600 0.027 0.000 1.023 1003 K CA -0.332 55.990 56.287 0.058 0.000 1.094 1003 K CB 0.379 32.904 32.500 0.042 0.000 0.841 1003 K HN 0.334 nan 8.250 nan 0.000 0.523 1004 R N 2.085 122.593 120.500 0.014 0.000 2.539 1004 R HA 0.147 4.487 4.340 0.000 0.000 0.275 1004 R C -0.231 176.053 176.300 -0.027 0.000 1.077 1004 R CA -0.289 55.771 56.100 -0.067 0.000 1.097 1004 R CB 0.919 31.079 30.300 -0.232 0.000 1.018 1004 R HN 0.046 nan 8.270 nan 0.000 0.483 1005 K N 1.435 121.814 120.400 -0.035 0.000 2.087 1005 K HA 0.062 4.382 4.320 0.000 0.000 0.255 1005 K C -0.191 176.408 176.600 -0.002 0.000 0.988 1005 K CA -0.370 55.917 56.287 0.000 0.000 0.915 1005 K CB 0.664 33.172 32.500 0.013 0.000 1.043 1005 K HN 0.597 nan 8.250 nan 0.000 0.457 1006 N N -0.247 118.473 118.700 0.034 0.000 2.776 1006 N HA -0.151 4.589 4.740 0.000 0.000 0.250 1006 N C -1.252 174.312 175.510 0.091 0.000 1.112 1006 N CA 0.781 53.875 53.050 0.073 0.000 0.733 1006 N CB -1.752 36.782 38.487 0.078 0.000 1.097 1006 N HN 0.213 nan 8.380 nan 0.000 0.558 1007 V N 1.896 121.845 119.914 0.058 0.000 2.407 1007 V HA 0.542 4.663 4.120 0.000 0.000 0.278 1007 V C 0.441 176.605 176.094 0.116 0.000 1.037 1007 V CA -0.792 61.541 62.300 0.055 0.000 0.900 1007 V CB 0.604 32.474 31.823 0.079 0.000 0.983 1007 V HN 0.234 nan 8.190 nan 0.000 0.459 1008 F N 3.059 123.081 119.950 0.120 0.000 2.425 1008 F HA 0.766 5.293 4.527 0.000 0.000 0.331 1008 F C -0.067 175.826 175.800 0.156 0.000 1.085 1008 F CA -1.182 56.878 58.000 0.100 0.000 1.028 1008 F CB 0.963 40.020 39.000 0.095 0.000 1.177 1008 F HN 0.393 nan 8.300 nan 0.000 0.487 1009 R N 3.820 124.492 120.500 0.286 0.000 2.343 1009 R HA 0.619 4.959 4.340 0.000 0.000 0.320 1009 R C -2.020 174.448 176.300 0.280 0.000 0.956 1009 R CA -0.901 55.316 56.100 0.195 0.000 0.836 1009 R CB 1.465 31.829 30.300 0.108 0.000 1.151 1009 R HN 0.925 nan 8.270 nan 0.000 0.450 1010 L N 3.671 125.073 121.223 0.298 0.000 2.313 1010 L HA 0.478 4.819 4.340 0.000 0.000 0.283 1010 L C -1.216 175.765 176.870 0.184 0.000 1.013 1010 L CA 0.141 55.157 54.840 0.293 0.000 0.816 1010 L CB 2.199 44.514 42.059 0.427 0.000 1.236 1010 L HN 0.611 nan 8.230 nan 0.000 0.419 1011 T N 3.356 117.992 114.554 0.137 0.000 2.809 1011 T HA 0.669 5.020 4.350 0.000 0.000 0.284 1011 T C -0.161 174.586 174.700 0.078 0.000 0.992 1011 T CA -0.412 61.745 62.100 0.096 0.000 0.957 1011 T CB 1.312 70.229 68.868 0.082 0.000 0.942 1011 T HN 0.792 nan 8.240 nan 0.000 0.439 1012 T N -1.340 113.254 114.554 0.066 0.000 2.858 1012 T HA 0.488 4.838 4.350 0.000 0.000 0.285 1012 T C 1.710 176.431 174.700 0.035 0.000 1.052 1012 T CA -0.180 61.948 62.100 0.047 0.000 1.009 1012 T CB 1.228 70.123 68.868 0.045 0.000 1.241 1012 T HN 0.364 nan 8.240 nan 0.000 0.542 1013 S N 0.043 115.758 115.700 0.024 0.000 2.400 1013 S HA -0.155 4.315 4.470 0.000 0.000 0.232 1013 S C 1.058 175.668 174.600 0.017 0.000 1.025 1013 S CA 1.692 59.903 58.200 0.018 0.000 0.993 1013 S CB -0.777 62.430 63.200 0.012 0.000 0.808 1013 S HN 0.760 nan 8.310 nan 0.000 0.478 1014 D N 0.411 120.822 120.400 0.019 0.000 2.355 1014 D HA 0.244 4.885 4.640 0.000 0.000 0.206 1014 D C 0.672 176.984 176.300 0.020 0.000 1.010 1014 D CA 0.727 54.737 54.000 0.016 0.000 0.875 1014 D CB 0.932 41.739 40.800 0.012 0.000 0.966 1014 D HN 0.716 nan 8.370 nan 0.000 0.512 1015 C N -1.266 118.053 119.300 0.032 0.000 3.285 1015 C HA 0.761 5.221 4.460 0.000 0.000 0.325 1015 C C -1.212 173.808 174.990 0.049 0.000 1.304 1015 C CA -1.092 57.949 59.018 0.038 0.000 1.319 1015 C CB 1.599 29.373 27.740 0.055 0.000 1.640 1015 C HN 0.093 nan 8.230 nan 0.000 0.477 1016 E N 0.318 120.538 120.200 0.032 0.000 2.256 1016 E HA 0.778 5.128 4.350 0.000 0.000 0.268 1016 E C -0.560 176.031 176.600 -0.016 0.000 0.877 1016 E CA -0.329 56.090 56.400 0.032 0.000 0.757 1016 E CB 1.918 31.630 29.700 0.020 0.000 1.183 1016 E HN 1.350 nan 8.360 nan 0.000 0.418 1017 C N 1.893 121.190 119.300 -0.004 0.000 3.321 1017 C HA 0.684 5.144 4.460 0.000 0.000 0.329 1017 C C -1.387 173.501 174.990 -0.171 0.000 1.394 1017 C CA -1.088 57.837 59.018 -0.155 0.000 1.291 1017 C CB -0.023 27.666 27.740 -0.085 0.000 1.606 1017 C HN 0.696 nan 8.230 nan 0.000 0.463 1018 L N 0.916 121.888 121.223 -0.418 0.000 2.334 1018 L HA 0.751 5.092 4.340 0.000 0.000 0.276 1018 L C -1.059 175.540 176.870 -0.452 0.000 1.014 1018 L CA -0.234 54.423 54.840 -0.304 0.000 0.815 1018 L CB 1.514 43.424 42.059 -0.248 0.000 1.268 1018 L HN 0.640 nan 8.230 nan 0.000 0.428 1019 F N 0.829 120.564 119.950 -0.360 0.000 2.529 1019 F HA 0.397 4.924 4.527 0.000 0.000 0.320 1019 F C 0.050 175.604 175.800 -0.410 0.000 1.118 1019 F CA -0.510 57.222 58.000 -0.448 0.000 0.915 1019 F CB 2.004 40.336 39.000 -1.115 0.000 1.161 1019 F HN 0.383 nan 8.300 nan 0.000 0.445 1020 Q N 2.795 122.629 119.800 0.056 0.000 2.314 1020 Q HA 0.756 5.096 4.340 0.000 0.000 0.259 1020 Q C -0.763 175.255 176.000 0.030 0.000 0.951 1020 Q CA -0.645 55.145 55.803 -0.022 0.000 0.909 1020 Q CB 1.629 30.256 28.738 -0.185 0.000 1.236 1020 Q HN 0.868 nan 8.270 nan 0.000 0.444 1021 A N 3.434 126.311 122.820 0.096 0.000 2.240 1021 A HA 0.208 4.529 4.320 0.000 0.000 0.292 1021 A C 0.660 178.323 177.584 0.132 0.000 1.121 1021 A CA -0.309 51.827 52.037 0.165 0.000 0.851 1021 A CB 0.503 19.692 19.000 0.314 0.000 1.167 1021 A HN 0.971 nan 8.150 nan 0.000 0.503 1022 E N -0.281 120.013 120.200 0.155 0.000 2.152 1022 E HA -0.065 4.286 4.350 0.000 0.000 0.192 1022 E C -0.439 176.218 176.600 0.095 0.000 0.983 1022 E CA 1.535 58.005 56.400 0.117 0.000 0.818 1022 E CB 0.026 29.803 29.700 0.129 0.000 0.758 1022 E HN 0.816 nan 8.360 nan 0.000 0.467 1023 D N -2.659 117.808 120.400 0.110 0.000 2.768 1023 D HA 0.084 4.724 4.640 0.000 0.000 0.327 1023 D C 0.560 176.922 176.300 0.104 0.000 1.302 1023 D CA -0.713 53.340 54.000 0.088 0.000 0.897 1023 D CB 0.519 41.363 40.800 0.073 0.000 1.420 1023 D HN -0.264 nan 8.370 nan 0.000 0.494 1024 R N -0.405 120.146 120.500 0.084 0.000 2.080 1024 R HA -0.165 4.175 4.340 0.000 0.000 0.236 1024 R C 0.626 176.981 176.300 0.091 0.000 1.137 1024 R CA 2.036 58.188 56.100 0.086 0.000 0.943 1024 R CB -0.447 29.894 30.300 0.068 0.000 0.846 1024 R HN 0.467 nan 8.270 nan 0.000 0.431 1025 D N 0.234 120.680 120.400 0.076 0.000 2.144 1025 D HA -0.157 4.484 4.640 0.000 0.000 0.199 1025 D C 1.495 177.843 176.300 0.081 0.000 0.984 1025 D CA 1.278 55.316 54.000 0.063 0.000 0.834 1025 D CB -0.431 40.397 40.800 0.045 0.000 0.955 1025 D HN 0.303 nan 8.370 nan 0.000 0.465 1026 D N -0.199 120.275 120.400 0.123 0.000 2.117 1026 D HA -0.114 4.527 4.640 0.000 0.000 0.198 1026 D C 2.045 178.528 176.300 0.305 0.000 0.982 1026 D CA 0.556 54.673 54.000 0.196 0.000 0.828 1026 D CB -0.145 40.797 40.800 0.237 0.000 0.967 1026 D HN 0.097 nan 8.370 nan 0.000 0.464 1027 M N -0.298 119.466 119.600 0.274 0.000 2.080 1027 M HA -0.175 4.305 4.480 0.000 0.000 0.260 1027 M C 1.945 178.348 176.300 0.172 0.000 1.068 1027 M CA 1.340 56.829 55.300 0.315 0.000 1.109 1027 M CB -0.109 32.649 32.600 0.262 0.000 1.342 1027 M HN 0.084 nan 8.290 nan 0.000 0.405 1028 L N 0.002 121.285 121.223 0.101 0.000 2.093 1028 L HA -0.127 4.213 4.340 0.000 0.000 0.208 1028 L C 2.762 179.622 176.870 -0.016 0.000 1.085 1028 L CA 1.050 55.908 54.840 0.030 0.000 0.755 1028 L CB -0.941 41.136 42.059 0.030 0.000 0.904 1028 L HN 0.395 nan 8.230 nan 0.000 0.435 1029 A N -0.635 122.178 122.820 -0.012 0.000 1.898 1029 A HA -0.218 4.103 4.320 0.000 0.000 0.216 1029 A C 1.947 179.423 177.584 -0.180 0.000 1.181 1029 A CA 1.273 53.248 52.037 -0.103 0.000 0.620 1029 A CB -0.901 18.020 19.000 -0.131 0.000 0.819 1029 A HN 0.484 nan 8.150 nan 0.000 0.442 1030 W N 0.047 121.239 121.300 -0.180 0.000 2.355 1030 W HA -0.109 4.551 4.660 0.000 0.000 0.309 1030 W C 2.114 178.328 176.519 -0.510 0.000 1.206 1030 W CA 1.194 58.342 57.345 -0.329 0.000 1.284 1030 W CB -0.278 28.973 29.460 -0.349 0.000 1.145 1030 W HN 0.245 nan 8.180 nan 0.000 0.502 1031 I N 0.297 120.678 120.570 -0.315 0.000 2.127 1031 I HA -0.381 3.789 4.170 0.000 0.000 0.241 1031 I C 2.491 178.508 176.117 -0.167 0.000 1.075 1031 I CA 1.705 62.812 61.300 -0.322 0.000 1.334 1031 I CB -0.696 37.179 38.000 -0.209 0.000 1.040 1031 I HN -0.051 nan 8.210 nan 0.000 0.405 1032 K N 0.513 120.840 120.400 -0.122 0.000 2.032 1032 K HA -0.185 4.135 4.320 0.000 0.000 0.209 1032 K C 2.054 178.595 176.600 -0.099 0.000 1.048 1032 K CA 2.104 58.336 56.287 -0.091 0.000 0.927 1032 K CB -0.097 32.356 32.500 -0.079 0.000 0.712 1032 K HN 0.257 nan 8.250 nan 0.000 0.441 1033 T N 1.397 115.869 114.554 -0.136 0.000 2.746 1033 T HA -0.089 4.262 4.350 0.000 0.000 0.267 1033 T C 1.850 176.497 174.700 -0.087 0.000 1.039 1033 T CA 1.397 63.413 62.100 -0.140 0.000 1.142 1033 T CB -0.134 68.586 68.868 -0.247 0.000 0.866 1033 T HN 0.185 nan 8.240 nan 0.000 0.444 1034 I N 1.041 121.566 120.570 -0.074 0.000 2.179 1034 I HA -0.220 3.950 4.170 0.000 0.000 0.242 1034 I C 2.837 178.936 176.117 -0.030 0.000 1.088 1034 I CA 1.354 62.633 61.300 -0.035 0.000 1.357 1034 I CB -0.419 37.551 38.000 -0.051 0.000 1.051 1034 I HN 0.281 nan 8.210 nan 0.000 0.409 1035 Q N 0.546 120.318 119.800 -0.047 0.000 2.077 1035 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 1035 Q C 2.040 178.026 176.000 -0.023 0.000 0.989 1035 Q CA 1.829 57.613 55.803 -0.031 0.000 0.853 1035 Q CB -0.221 28.495 28.738 -0.036 0.000 0.907 1035 Q HN 0.537 nan 8.270 nan 0.000 0.418 1036 E N 0.209 120.390 120.200 -0.031 0.000 2.268 1036 E HA -0.128 4.222 4.350 0.000 0.000 0.195 1036 E C 2.016 178.611 176.600 -0.008 0.000 0.995 1036 E CA 1.020 57.406 56.400 -0.025 0.000 0.836 1036 E CB 0.024 29.701 29.700 -0.038 0.000 0.763 1036 E HN 0.319 nan 8.360 nan 0.000 0.491 1037 S N 0.024 115.726 115.700 0.003 0.000 2.481 1037 S HA -0.022 4.449 4.470 0.000 0.000 0.231 1037 S C 1.185 175.824 174.600 0.067 0.000 0.996 1037 S CA -0.109 58.116 58.200 0.041 0.000 0.942 1037 S CB 0.202 63.436 63.200 0.057 0.000 0.768 1037 S HN -0.018 nan 8.310 nan 0.000 0.520 1038 S N 2.931 118.643 115.700 0.021 0.000 2.531 1038 S HA 0.228 4.698 4.470 0.000 0.000 0.279 1038 S C 0.970 175.558 174.600 -0.021 0.000 1.305 1038 S CA -0.316 57.872 58.200 -0.020 0.000 1.058 1038 S CB 0.187 63.367 63.200 -0.035 0.000 0.899 1038 S HN 0.714 nan 8.310 nan 0.000 0.493 1039 N N 4.960 123.627 118.700 -0.056 0.000 2.236 1039 N HA 0.088 4.828 4.740 0.000 0.000 0.196 1039 N C -0.033 175.449 175.510 -0.047 0.000 1.114 1039 N CA -0.037 52.996 53.050 -0.029 0.000 0.859 1039 N CB -0.365 38.129 38.487 0.010 0.000 0.982 1039 N HN 0.503 nan 8.380 nan 0.000 0.493 1040 L N 1.803 122.985 121.223 -0.069 0.000 2.485 1040 L HA 0.035 4.375 4.340 0.000 0.000 0.275 1040 L C 0.771 177.622 176.870 -0.032 0.000 1.207 1040 L CA -0.492 54.314 54.840 -0.056 0.000 0.855 1040 L CB 0.022 42.044 42.059 -0.060 0.000 1.114 1040 L HN 0.302 nan 8.230 nan 0.000 0.485 1041 N N 1.602 120.286 118.700 -0.025 0.000 2.327 1041 N HA -0.047 4.694 4.740 0.000 0.000 0.257 1041 N C 0.584 176.085 175.510 -0.015 0.000 1.281 1041 N CA -0.344 52.696 53.050 -0.017 0.000 0.942 1041 N CB 0.322 38.801 38.487 -0.013 0.000 1.199 1041 N HN 0.626 nan 8.380 nan 0.000 0.532 1042 E N -0.581 119.612 120.200 -0.011 0.000 2.077 1042 E HA -0.275 4.075 4.350 0.000 0.000 0.193 1042 E C 1.294 177.889 176.600 -0.009 0.000 0.989 1042 E CA 1.118 57.513 56.400 -0.009 0.000 0.800 1042 E CB -0.045 29.651 29.700 -0.007 0.000 0.746 1042 E HN 0.762 nan 8.360 nan 0.000 0.452 1043 E N 0.205 120.400 120.200 -0.008 0.000 2.031 1043 E HA -0.220 4.130 4.350 0.000 0.000 0.193 1043 E C 1.638 178.233 176.600 -0.010 0.000 0.994 1043 E CA 1.631 58.026 56.400 -0.008 0.000 0.800 1043 E CB 0.017 29.713 29.700 -0.007 0.000 0.752 1043 E HN 0.237 nan 8.360 nan 0.000 0.447 1044 D N -0.218 120.173 120.400 -0.013 0.000 2.144 1044 D HA -0.112 4.528 4.640 0.000 0.000 0.199 1044 D C 1.946 178.235 176.300 -0.018 0.000 0.984 1044 D CA 1.371 55.361 54.000 -0.018 0.000 0.834 1044 D CB -0.528 40.257 40.800 -0.025 0.000 0.955 1044 D HN 0.189 nan 8.370 nan 0.000 0.465 1045 T N 0.066 114.609 114.554 -0.018 0.000 2.652 1045 T HA -0.117 4.234 4.350 0.000 0.000 0.267 1045 T C 2.001 176.696 174.700 -0.009 0.000 1.039 1045 T CA 1.649 63.740 62.100 -0.016 0.000 1.153 1045 T CB -0.688 68.172 68.868 -0.014 0.000 0.863 1045 T HN 0.279 nan 8.240 nan 0.000 0.428 1046 G N 0.679 109.475 108.800 -0.007 0.000 2.422 1046 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 1046 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 1046 G C 1.701 176.600 174.900 -0.002 0.000 1.146 1046 G CA 0.809 45.907 45.100 -0.003 0.000 0.769 1046 G HN 0.437 nan 8.290 nan 0.000 0.547 1047 V N 1.650 121.562 119.914 -0.004 0.000 2.323 1047 V HA -0.170 3.950 4.120 0.000 0.000 0.244 1047 V C 3.359 179.452 176.094 -0.002 0.000 1.041 1047 V CA 2.458 64.756 62.300 -0.003 0.000 1.025 1047 V CB -0.900 30.921 31.823 -0.004 0.000 0.656 1047 V HN 0.642 nan 8.190 nan 0.000 0.451 1048 T N -1.392 113.159 114.554 -0.005 0.000 2.777 1048 T HA -0.201 4.149 4.350 0.000 0.000 0.266 1048 T C 1.782 176.484 174.700 0.003 0.000 1.040 1048 T CA 1.623 63.721 62.100 -0.003 0.000 1.141 1048 T CB -0.544 68.319 68.868 -0.009 0.000 0.868 1048 T HN 0.364 nan 8.240 nan 0.000 0.444 1049 N N 1.412 120.114 118.700 0.003 0.000 2.036 1049 N HA -0.099 4.641 4.740 0.000 0.000 0.195 1049 N C 1.996 177.512 175.510 0.010 0.000 1.037 1049 N CA 1.488 54.542 53.050 0.008 0.000 0.855 1049 N CB -0.550 37.940 38.487 0.005 0.000 1.033 1049 N HN 0.507 nan 8.380 nan 0.000 0.423 1050 R N 0.871 121.376 120.500 0.007 0.000 2.094 1050 R HA -0.152 4.189 4.340 0.000 0.000 0.239 1050 R C 1.042 177.349 176.300 0.011 0.000 1.137 1050 R CA 1.896 58.000 56.100 0.008 0.000 0.943 1050 R CB -0.145 30.158 30.300 0.005 0.000 0.850 1050 R HN 0.210 nan 8.270 nan 0.000 0.433 1051 D N 0.420 120.827 120.400 0.010 0.000 2.117 1051 D HA -0.139 4.501 4.640 0.000 0.000 0.198 1051 D C 2.086 178.397 176.300 0.018 0.000 0.982 1051 D CA 1.070 55.077 54.000 0.012 0.000 0.828 1051 D CB -0.182 40.624 40.800 0.009 0.000 0.967 1051 D HN 0.296 nan 8.370 nan 0.000 0.464 1052 L N 0.422 121.657 121.223 0.019 0.000 2.027 1052 L HA -0.115 4.225 4.340 0.000 0.000 0.206 1052 L C 2.566 179.456 176.870 0.032 0.000 1.074 1052 L CA 0.733 55.589 54.840 0.027 0.000 0.745 1052 L CB -0.306 41.769 42.059 0.027 0.000 0.898 1052 L HN -0.013 nan 8.230 nan 0.000 0.433 1053 I N -0.788 119.798 120.570 0.026 0.000 2.179 1053 I HA -0.267 3.904 4.170 0.000 0.000 0.242 1053 I C 2.633 178.767 176.117 0.030 0.000 1.088 1053 I CA 1.132 62.447 61.300 0.025 0.000 1.357 1053 I CB -0.270 37.739 38.000 0.016 0.000 1.051 1053 I HN 0.151 nan 8.210 nan 0.000 0.409 1054 S N 0.281 115.996 115.700 0.026 0.000 2.370 1054 S HA -0.243 4.228 4.470 0.000 0.000 0.226 1054 S C 2.079 176.701 174.600 0.036 0.000 1.033 1054 S CA 1.434 59.650 58.200 0.027 0.000 1.011 1054 S CB -0.397 62.815 63.200 0.020 0.000 0.852 1054 S HN 0.382 nan 8.310 nan 0.000 0.457 1055 R N 1.115 121.637 120.500 0.038 0.000 2.075 1055 R HA 0.013 4.353 4.340 0.000 0.000 0.232 1055 R C 2.505 178.847 176.300 0.070 0.000 1.126 1055 R CA 1.196 57.322 56.100 0.044 0.000 0.963 1055 R CB -0.145 30.177 30.300 0.036 0.000 0.858 1055 R HN 0.263 nan 8.270 nan 0.000 0.435 1056 R N 0.445 120.995 120.500 0.085 0.000 2.081 1056 R HA -0.081 4.259 4.340 0.000 0.000 0.235 1056 R C 2.216 178.625 176.300 0.183 0.000 1.131 1056 R CA 1.606 57.792 56.100 0.144 0.000 0.960 1056 R CB -0.237 30.125 30.300 0.102 0.000 0.856 1056 R HN 0.267 nan 8.270 nan 0.000 0.436 1057 I N 1.054 121.685 120.570 0.101 0.000 2.163 1057 I HA -0.332 3.838 4.170 0.000 0.000 0.243 1057 I C 2.633 178.817 176.117 0.111 0.000 1.085 1057 I CA 1.553 62.908 61.300 0.091 0.000 1.347 1057 I CB -0.417 37.612 38.000 0.047 0.000 1.044 1057 I HN 0.253 nan 8.210 nan 0.000 0.408 1058 K N 1.446 121.895 120.400 0.081 0.000 2.032 1058 K HA -0.252 4.068 4.320 0.000 0.000 0.209 1058 K C 1.931 178.566 176.600 0.060 0.000 1.048 1058 K CA 1.972 58.294 56.287 0.058 0.000 0.927 1058 K CB -0.126 32.396 32.500 0.038 0.000 0.712 1058 K HN 0.354 nan 8.250 nan 0.000 0.441 1059 E N -0.752 119.492 120.200 0.073 0.000 2.110 1059 E HA -0.201 4.150 4.350 0.000 0.000 0.193 1059 E C 1.915 178.481 176.600 -0.056 0.000 0.988 1059 E CA 1.548 57.952 56.400 0.008 0.000 0.804 1059 E CB -0.122 29.583 29.700 0.009 0.000 0.745 1059 E HN 0.434 nan 8.360 nan 0.000 0.458 1060 Y N 0.603 120.906 120.300 0.005 0.000 2.420 1060 Y HA -0.046 4.504 4.550 0.000 0.000 0.292 1060 Y C 2.115 178.019 175.900 0.005 0.000 1.119 1060 Y CA 0.462 58.566 58.100 0.007 0.000 1.229 1060 Y CB 0.136 38.603 38.460 0.012 0.000 1.026 1060 Y HN 0.013 nan 8.280 nan 0.000 0.554 1061 N N 0.355 119.135 118.700 0.134 0.000 2.120 1061 N HA -0.165 4.575 4.740 0.000 0.000 0.188 1061 N C 1.309 176.838 175.510 0.031 0.000 1.024 1061 N CA 1.204 54.296 53.050 0.071 0.000 0.852 1061 N CB -0.453 38.067 38.487 0.055 0.000 1.003 1061 N HN 0.359 nan 8.380 nan 0.000 0.424 1062 N N 0.947 119.652 118.700 0.009 0.000 2.004 1062 N HA -0.059 4.681 4.740 0.000 0.000 0.196 1062 N C 0.916 176.405 175.510 -0.035 0.000 1.064 1062 N CA 0.653 53.693 53.050 -0.018 0.000 0.855 1062 N CB -0.692 37.776 38.487 -0.031 0.000 1.056 1062 N HN 0.172 nan 8.380 nan 0.000 0.423 1063 L N 0.000 121.177 121.223 -0.077 0.000 2.949 1063 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1063 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 1063 L CB 0.000 41.956 42.059 -0.171 0.000 0.961 1063 L HN 0.000 nan 8.230 nan 0.000 0.502