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_M DATA FIRST_RESID 931 DATA SEQUENCE AAKEGWLHFR PLVXXXXXXX XXXXXPWKQM YVVLRGHSLY LYKDKREQXX DATA SEQUENCE XXXXXXPISV 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 0.000 177.554 177.584 -0.051 0.000 1.274 931 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 931 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 932 A N 1.086 123.873 122.820 -0.056 0.000 1.968 932 A HA 0.401 4.721 4.320 0.000 0.000 0.217 932 A C 0.965 178.442 177.584 -0.178 0.000 1.169 932 A CA 2.162 54.142 52.037 -0.095 0.000 0.638 932 A CB -0.057 18.898 19.000 -0.077 0.000 0.812 932 A HN 1.007 nan 8.150 nan 0.000 0.446 933 K N -0.672 119.596 120.400 -0.219 0.000 2.578 933 K HA 0.371 4.691 4.320 0.000 0.000 0.269 933 K C -2.000 174.436 176.600 -0.275 0.000 0.941 933 K CA -0.434 55.609 56.287 -0.406 0.000 0.847 933 K CB 1.306 33.288 32.500 -0.864 0.000 1.397 933 K HN 0.471 nan 8.250 nan 0.000 0.422 934 E N 1.247 121.315 120.200 -0.220 0.000 2.392 934 E HA 0.770 5.120 4.350 0.000 0.000 0.279 934 E C -0.762 175.808 176.600 -0.050 0.000 0.964 934 E CA -1.351 55.012 56.400 -0.062 0.000 0.777 934 E CB 2.243 31.914 29.700 -0.047 0.000 1.249 934 E HN 0.737 nan 8.360 nan 0.000 0.449 935 G N 0.443 109.068 108.800 -0.293 0.000 2.325 935 G HA2 0.258 4.218 3.960 0.000 0.000 0.297 935 G HA3 0.258 4.218 3.960 0.000 0.000 0.297 935 G C -2.040 172.682 174.900 -0.296 0.000 1.448 935 G CA -1.189 43.833 45.100 -0.130 0.000 0.838 935 G HN 0.399 nan 8.290 nan 0.000 0.579 936 W N -0.055 121.297 121.300 0.087 0.000 2.216 936 W HA 0.648 5.308 4.660 0.000 0.000 0.326 936 W C 0.463 176.962 176.519 -0.034 0.000 1.319 936 W CA -0.175 57.221 57.345 0.085 0.000 1.213 936 W CB 0.913 30.455 29.460 0.136 0.000 1.171 936 W HN 0.321 nan 8.180 nan 0.000 0.557 937 L N 2.550 123.882 121.223 0.183 0.000 2.434 937 L HA 0.350 4.690 4.340 0.000 0.000 0.260 937 L C -0.567 176.377 176.870 0.123 0.000 0.983 937 L CA -1.309 53.564 54.840 0.055 0.000 0.820 937 L CB 2.002 44.055 42.059 -0.009 0.000 1.361 937 L HN 0.374 nan 8.230 nan 0.000 0.410 938 H N 1.460 120.665 119.070 0.226 0.000 2.610 938 H HA 0.396 4.952 4.556 0.000 0.000 0.336 938 H C -1.173 174.424 175.328 0.448 0.000 1.087 938 H CA 0.073 56.294 56.048 0.287 0.000 1.405 938 H CB 1.286 31.090 29.762 0.070 0.000 1.460 938 H HN 0.373 nan 8.280 nan 0.000 0.538 939 F N 3.221 123.403 119.950 0.387 0.000 2.556 939 F HA 0.511 5.038 4.527 0.000 0.000 0.314 939 F C -1.148 174.518 175.800 -0.223 0.000 1.106 939 F CA -0.921 57.039 58.000 -0.068 0.000 0.911 939 F CB 1.280 40.159 39.000 -0.201 0.000 1.190 939 F HN 0.626 nan 8.300 nan 0.000 0.448 940 R N 4.998 124.542 120.500 -1.594 0.000 2.566 940 R HA 0.632 4.972 4.340 0.000 0.000 0.271 940 R C -3.478 171.913 176.300 -1.515 0.000 1.071 940 R CA -1.984 53.104 56.100 -1.686 0.000 0.915 940 R CB 1.849 31.250 30.300 -1.498 0.000 1.228 940 R HN 0.327 nan 8.270 nan 0.000 0.449 941 P HA 0.212 nan 4.420 nan 0.000 0.278 941 P C -0.040 176.991 177.300 -0.449 0.000 1.238 941 P CA -0.694 62.027 63.100 -0.631 0.000 0.794 941 P CB 1.113 32.616 31.700 -0.329 0.000 0.955 942 L N 0.797 121.837 121.223 -0.305 0.000 2.388 942 L HA 0.209 4.549 4.340 0.000 0.000 0.209 942 L C 0.822 177.605 176.870 -0.146 0.000 1.061 942 L CA 0.470 55.180 54.840 -0.216 0.000 0.834 942 L CB 0.046 42.008 42.059 -0.162 0.000 1.029 942 L HN 0.140 nan 8.230 nan 0.000 0.473 957 W N 2.181 123.404 121.300 -0.128 0.000 2.181 957 W HA 0.420 5.080 4.660 0.000 0.000 0.335 957 W C 1.064 177.564 176.519 -0.032 0.000 1.310 957 W CA 0.492 57.766 57.345 -0.120 0.000 1.226 957 W CB 0.823 30.194 29.460 -0.149 0.000 1.155 957 W HN 0.374 nan 8.180 nan 0.000 0.565 958 K N 1.737 122.321 120.400 0.307 0.000 2.469 958 K HA 0.457 4.777 4.320 0.000 0.000 0.254 958 K C -1.119 175.745 176.600 0.440 0.000 0.939 958 K CA -1.203 55.269 56.287 0.309 0.000 0.812 958 K CB 1.825 34.473 32.500 0.246 0.000 1.301 958 K HN 0.493 nan 8.250 nan 0.000 0.433 959 Q N 2.736 122.793 119.800 0.428 0.000 2.286 959 Q HA 0.234 4.574 4.340 0.000 0.000 0.257 959 Q C -0.978 175.325 176.000 0.505 0.000 0.941 959 Q CA -0.288 55.803 55.803 0.481 0.000 0.912 959 Q CB 0.766 29.705 28.738 0.335 0.000 1.192 959 Q HN 0.515 nan 8.270 nan 0.000 0.410 960 M N 3.468 123.387 119.600 0.531 0.000 2.518 960 M HA 0.231 4.711 4.480 0.000 0.000 0.300 960 M C -1.407 175.091 176.300 0.330 0.000 1.175 960 M CA -0.741 54.808 55.300 0.415 0.000 0.890 960 M CB 1.613 34.323 32.600 0.183 0.000 1.710 960 M HN 0.653 nan 8.290 nan 0.000 0.453 961 Y N 1.793 121.997 120.300 -0.159 0.000 2.383 961 Y HA 0.521 5.071 4.550 0.000 0.000 0.344 961 Y C -0.729 175.093 175.900 -0.130 0.000 0.986 961 Y CA -0.348 57.423 58.100 -0.549 0.000 1.175 961 Y CB 0.749 38.588 38.460 -1.034 0.000 1.152 961 Y HN 0.391 nan 8.280 nan 0.000 0.511 962 V N 7.213 126.823 119.914 -0.507 0.000 2.459 962 V HA 0.475 4.595 4.120 0.000 0.000 0.295 962 V C -0.810 175.200 176.094 -0.141 0.000 1.029 962 V CA -0.844 61.287 62.300 -0.282 0.000 0.874 962 V CB 1.508 33.079 31.823 -0.421 0.000 0.985 962 V HN 0.528 nan 8.190 nan 0.000 0.438 963 V N 5.783 125.738 119.914 0.069 0.000 2.483 963 V HA 0.432 4.552 4.120 0.000 0.000 0.297 963 V C -0.603 175.650 176.094 0.264 0.000 1.027 963 V CA -0.600 61.812 62.300 0.186 0.000 0.855 963 V CB 1.798 33.766 31.823 0.241 0.000 0.995 963 V HN 0.677 nan 8.190 nan 0.000 0.424 964 L N 6.296 127.662 121.223 0.238 0.000 2.257 964 L HA 0.602 4.942 4.340 0.000 0.000 0.290 964 L C 0.014 176.968 176.870 0.140 0.000 1.044 964 L CA 0.270 55.230 54.840 0.200 0.000 0.810 964 L CB 0.600 42.759 42.059 0.167 0.000 1.193 964 L HN 0.595 nan 8.230 nan 0.000 0.425 965 R N 4.047 124.671 120.500 0.206 0.000 2.439 965 R HA 0.608 4.948 4.340 0.000 0.000 0.310 965 R C 0.597 176.939 176.300 0.071 0.000 0.955 965 R CA -0.007 56.169 56.100 0.126 0.000 0.853 965 R CB 1.575 31.946 30.300 0.118 0.000 1.171 965 R HN 0.969 nan 8.270 nan 0.000 0.449 966 G N 3.038 111.840 108.800 0.004 0.000 2.629 966 G HA2 -0.386 3.574 3.960 0.000 0.000 0.313 966 G HA3 -0.386 3.574 3.960 0.000 0.000 0.313 966 G C 0.233 175.127 174.900 -0.010 0.000 1.217 966 G CA 0.577 45.645 45.100 -0.053 0.000 0.994 966 G HN 0.889 nan 8.290 nan 0.000 0.549 967 H N -0.147 118.945 119.070 0.037 0.000 2.467 967 H HA 0.632 5.188 4.556 0.000 0.000 0.275 967 H C -0.175 175.152 175.328 -0.001 0.000 1.131 967 H CA 0.378 56.437 56.048 0.018 0.000 0.989 967 H CB -0.106 29.661 29.762 0.008 0.000 1.696 967 H HN 0.328 nan 8.280 nan 0.000 0.574 968 S N 1.833 117.503 115.700 -0.051 0.000 2.478 968 S HA 0.323 4.793 4.470 0.000 0.000 0.312 968 S C -0.525 173.993 174.600 -0.137 0.000 1.094 968 S CA -0.727 57.386 58.200 -0.145 0.000 1.081 968 S CB 2.190 65.235 63.200 -0.258 0.000 1.007 968 S HN 0.247 nan 8.310 nan 0.000 0.475 969 L N 4.244 125.337 121.223 -0.217 0.000 2.265 969 L HA 0.488 4.829 4.340 0.000 0.000 0.289 969 L C -1.643 175.039 176.870 -0.313 0.000 1.033 969 L CA -0.350 54.406 54.840 -0.140 0.000 0.814 969 L CB -0.063 41.943 42.059 -0.088 0.000 1.203 969 L HN 0.590 nan 8.230 nan 0.000 0.423 970 Y N 5.364 125.562 120.300 -0.171 0.000 2.328 970 Y HA 0.544 5.094 4.550 0.000 0.000 0.337 970 Y C -0.281 175.298 175.900 -0.535 0.000 1.008 970 Y CA -0.661 57.210 58.100 -0.380 0.000 1.129 970 Y CB 1.178 39.408 38.460 -0.383 0.000 1.185 970 Y HN 0.321 nan 8.280 nan 0.000 0.476 971 L N 5.268 126.205 121.223 -0.476 0.000 2.298 971 L HA 0.487 4.827 4.340 0.000 0.000 0.284 971 L C -1.312 175.295 176.870 -0.437 0.000 1.013 971 L CA -0.899 53.705 54.840 -0.392 0.000 0.824 971 L CB 0.737 42.582 42.059 -0.357 0.000 1.221 971 L HN 0.598 nan 8.230 nan 0.000 0.418 972 Y N 1.660 121.982 120.300 0.036 0.000 2.352 972 Y HA 0.300 4.850 4.550 0.000 0.000 0.339 972 Y C 1.083 177.038 175.900 0.091 0.000 0.992 972 Y CA -0.929 57.206 58.100 0.059 0.000 1.100 972 Y CB 1.984 40.481 38.460 0.061 0.000 1.192 972 Y HN 0.469 nan 8.280 nan 0.000 0.458 973 K N 0.376 120.929 120.400 0.255 0.000 2.097 973 K HA -0.145 4.175 4.320 0.000 0.000 0.206 973 K C -0.123 176.669 176.600 0.319 0.000 1.049 973 K CA 1.427 57.869 56.287 0.258 0.000 0.933 973 K CB 0.130 32.744 32.500 0.190 0.000 0.717 973 K HN 0.468 nan 8.250 nan 0.000 0.442 974 D N 0.194 120.742 120.400 0.246 0.000 2.549 974 D HA 0.087 4.727 4.640 0.000 0.000 0.251 974 D C 0.263 176.579 176.300 0.028 0.000 1.153 974 D CA -0.396 53.720 54.000 0.192 0.000 0.861 974 D CB 1.563 42.435 40.800 0.121 0.000 1.207 974 D HN -0.115 nan 8.370 nan 0.000 0.543 975 K N 3.000 123.338 120.400 -0.104 0.000 2.160 975 K HA -0.168 4.152 4.320 0.000 0.000 0.206 975 K C 1.353 177.739 176.600 -0.356 0.000 1.047 975 K CA 1.220 57.196 56.287 -0.517 0.000 0.930 975 K CB 0.227 32.222 32.500 -0.842 0.000 0.720 975 K HN 0.343 nan 8.250 nan 0.000 0.450 976 R N 0.034 120.431 120.500 -0.171 0.000 2.189 976 R HA -0.066 4.274 4.340 0.000 0.000 0.218 976 R C 0.350 176.558 176.300 -0.154 0.000 1.074 976 R CA 0.829 56.846 56.100 -0.139 0.000 0.991 976 R CB 0.064 30.329 30.300 -0.059 0.000 0.883 976 R HN 0.075 nan 8.270 nan 0.000 0.457 977 E N 1.358 121.461 120.200 -0.162 0.000 2.376 977 E HA 0.114 4.464 4.350 0.000 0.000 0.236 977 E C -1.024 175.374 176.600 -0.338 0.000 0.962 977 E CA -0.189 56.114 56.400 -0.163 0.000 0.768 977 E CB 0.400 30.071 29.700 -0.050 0.000 1.236 977 E HN 0.065 nan 8.360 nan 0.000 0.431 988 I N 0.745 121.173 120.570 -0.237 0.000 2.312 988 I HA 0.267 4.437 4.170 0.000 0.000 0.291 988 I C 0.892 176.960 176.117 -0.082 0.000 1.031 988 I CA -0.390 60.848 61.300 -0.103 0.000 1.293 988 I CB 1.361 39.349 38.000 -0.020 0.000 1.403 988 I HN 0.339 nan 8.210 nan 0.000 0.484 989 S N 5.475 121.157 115.700 -0.029 0.000 2.510 989 S HA 0.187 4.657 4.470 0.000 0.000 0.279 989 S C 0.692 175.327 174.600 0.058 0.000 1.284 989 S CA -0.691 57.538 58.200 0.048 0.000 1.059 989 S CB 0.712 63.958 63.200 0.077 0.000 0.901 989 S HN 0.515 nan 8.310 nan 0.000 0.491 990 V N 3.311 123.280 119.914 0.091 0.000 3.176 990 V HA 0.381 4.501 4.120 0.000 0.000 0.332 990 V C 1.378 177.491 176.094 0.032 0.000 1.414 990 V CA -0.107 62.233 62.300 0.066 0.000 1.133 990 V CB -0.650 31.217 31.823 0.073 0.000 1.088 990 V HN 0.713 nan 8.190 nan 0.000 0.473 991 N N 2.461 121.138 118.700 -0.038 0.000 2.120 991 N HA 0.031 4.771 4.740 0.000 0.000 0.188 991 N C 0.845 176.286 175.510 -0.116 0.000 1.024 991 N CA 1.611 54.530 53.050 -0.218 0.000 0.852 991 N CB -0.028 38.084 38.487 -0.624 0.000 1.003 991 N HN 0.762 nan 8.380 nan 0.000 0.424 992 A N -0.272 122.506 122.820 -0.070 0.000 2.328 992 A HA 0.579 4.899 4.320 0.000 0.000 0.318 992 A C -0.435 177.149 177.584 -0.000 0.000 1.347 992 A CA -0.613 51.404 52.037 -0.034 0.000 0.842 992 A CB -0.042 18.938 19.000 -0.033 0.000 1.148 992 A HN 0.440 nan 8.150 nan 0.000 0.499 993 C N 1.250 120.558 119.300 0.013 0.000 3.318 993 C HA 0.844 5.304 4.460 0.000 0.000 0.322 993 C C -1.036 173.979 174.990 0.041 0.000 1.398 993 C CA -1.052 57.989 59.018 0.037 0.000 1.339 993 C CB 0.208 27.983 27.740 0.058 0.000 1.668 993 C HN 0.716 nan 8.230 nan 0.000 0.462 994 L N 1.860 123.117 121.223 0.057 0.000 2.325 994 L HA 0.752 5.092 4.340 0.000 0.000 0.278 994 L C -0.389 176.534 176.870 0.088 0.000 1.023 994 L CA -0.581 54.295 54.840 0.061 0.000 0.811 994 L CB 1.607 43.702 42.059 0.060 0.000 1.249 994 L HN 0.811 nan 8.230 nan 0.000 0.431 995 I N 1.892 122.511 120.570 0.081 0.000 2.571 995 I HA 0.473 4.643 4.170 0.000 0.000 0.289 995 I C -1.785 174.388 176.117 0.092 0.000 1.115 995 I CA -0.022 61.345 61.300 0.111 0.000 1.045 995 I CB 1.946 39.996 38.000 0.084 0.000 1.238 995 I HN 0.591 nan 8.210 nan 0.000 0.424 996 D N 5.904 126.377 120.400 0.121 0.000 2.596 996 D HA 0.473 5.113 4.640 0.000 0.000 0.262 996 D C -0.828 175.513 176.300 0.067 0.000 1.210 996 D CA -0.340 53.709 54.000 0.082 0.000 0.873 996 D CB 2.561 43.406 40.800 0.074 0.000 1.408 996 D HN 0.403 nan 8.370 nan 0.000 0.441 997 I N 1.166 121.704 120.570 -0.052 0.000 2.556 997 I HA 0.046 4.216 4.170 0.000 0.000 0.284 997 I C 0.841 176.678 176.117 -0.466 0.000 1.114 997 I CA 0.272 61.425 61.300 -0.246 0.000 1.418 997 I CB 0.947 38.705 38.000 -0.404 0.000 1.394 997 I HN 0.057 nan 8.210 nan 0.000 0.552 998 S N 5.557 121.094 115.700 -0.272 0.000 2.422 998 S HA 0.249 4.719 4.470 0.000 0.000 0.283 998 S C 0.555 174.998 174.600 -0.261 0.000 1.163 998 S CA -0.236 57.854 58.200 -0.183 0.000 1.054 998 S CB 0.140 63.330 63.200 -0.017 0.000 0.967 998 S HN 0.459 nan 8.310 nan 0.000 0.499 999 Y N 2.820 123.157 120.300 0.062 0.000 2.441 999 Y HA 0.105 4.655 4.550 0.001 0.000 0.288 999 Y C 2.350 178.278 175.900 0.047 0.000 1.118 999 Y CA 0.505 58.634 58.100 0.049 0.000 1.215 999 Y CB 0.313 38.791 38.460 0.031 0.000 1.118 999 Y HN 0.785 nan 8.280 nan 0.000 0.547 1000 S N -2.017 113.793 115.700 0.185 0.000 2.787 1000 S HA 0.136 4.606 4.470 0.000 0.000 0.255 1000 S C 0.803 175.466 174.600 0.106 0.000 1.051 1000 S CA -0.261 58.020 58.200 0.134 0.000 1.124 1000 S CB 0.144 63.419 63.200 0.125 0.000 1.104 1000 S HN 0.125 nan 8.310 nan 0.000 0.623 1001 E N 1.800 122.057 120.200 0.096 0.000 2.285 1001 E HA 0.154 4.504 4.350 0.000 0.000 0.194 1001 E C 0.724 177.365 176.600 0.068 0.000 0.997 1001 E CA 0.872 57.314 56.400 0.069 0.000 0.845 1001 E CB 0.283 30.009 29.700 0.044 0.000 0.782 1001 E HN 0.522 nan 8.360 nan 0.000 0.491 1002 T N -1.212 113.404 114.554 0.103 0.000 2.883 1002 T HA 0.226 4.576 4.350 0.000 0.000 0.301 1002 T C -0.076 174.691 174.700 0.110 0.000 1.158 1002 T CA -0.866 61.324 62.100 0.150 0.000 1.007 1002 T CB 1.056 70.093 68.868 0.281 0.000 1.186 1002 T HN -0.001 nan 8.240 nan 0.000 0.499 1003 K N 1.769 122.227 120.400 0.097 0.000 2.400 1003 K HA 0.227 4.547 4.320 0.000 0.000 0.194 1003 K C 0.583 177.199 176.600 0.027 0.000 1.033 1003 K CA -0.230 56.091 56.287 0.057 0.000 1.021 1003 K CB 0.298 32.823 32.500 0.042 0.000 0.808 1003 K HN 0.357 nan 8.250 nan 0.000 0.505 1004 R N 2.175 122.679 120.500 0.008 0.000 2.594 1004 R HA 0.126 4.466 4.340 0.000 0.000 0.272 1004 R C -0.056 176.226 176.300 -0.030 0.000 1.074 1004 R CA -0.088 55.968 56.100 -0.072 0.000 1.105 1004 R CB 0.765 30.919 30.300 -0.243 0.000 1.008 1004 R HN 0.069 nan 8.270 nan 0.000 0.472 1005 K N 1.468 121.848 120.400 -0.033 0.000 2.090 1005 K HA 0.039 4.359 4.320 0.000 0.000 0.250 1005 K C -0.184 176.417 176.600 0.002 0.000 1.004 1005 K CA -0.400 55.889 56.287 0.002 0.000 0.919 1005 K CB 0.618 33.127 32.500 0.015 0.000 1.045 1005 K HN 0.595 nan 8.250 nan 0.000 0.471 1006 N N -0.323 118.399 118.700 0.036 0.000 2.776 1006 N HA -0.150 4.590 4.740 0.000 0.000 0.249 1006 N C -1.364 174.206 175.510 0.100 0.000 1.111 1006 N CA 0.625 53.720 53.050 0.074 0.000 0.711 1006 N CB -1.610 36.923 38.487 0.076 0.000 1.065 1006 N HN 0.175 nan 8.380 nan 0.000 0.556 1007 V N 1.630 121.589 119.914 0.074 0.000 2.398 1007 V HA 0.628 4.748 4.120 0.000 0.000 0.286 1007 V C 0.289 176.465 176.094 0.137 0.000 1.026 1007 V CA -0.895 61.451 62.300 0.076 0.000 0.868 1007 V CB 1.023 32.892 31.823 0.077 0.000 0.982 1007 V HN 0.237 nan 8.190 nan 0.000 0.443 1008 F N 2.728 122.747 119.950 0.115 0.000 2.458 1008 F HA 0.760 5.287 4.527 0.000 0.000 0.330 1008 F C -0.110 175.780 175.800 0.149 0.000 1.082 1008 F CA -1.194 56.866 58.000 0.099 0.000 0.995 1008 F CB 1.018 40.079 39.000 0.102 0.000 1.170 1008 F HN 0.390 nan 8.300 nan 0.000 0.478 1009 R N 4.044 124.697 120.500 0.256 0.000 2.229 1009 R HA 0.574 4.914 4.340 0.000 0.000 0.332 1009 R C -1.810 174.652 176.300 0.269 0.000 0.989 1009 R CA -0.885 55.315 56.100 0.167 0.000 0.842 1009 R CB 1.237 31.592 30.300 0.092 0.000 1.119 1009 R HN 0.915 nan 8.270 nan 0.000 0.456 1010 L N 3.761 125.158 121.223 0.290 0.000 2.295 1010 L HA 0.465 4.806 4.340 0.000 0.000 0.285 1010 L C -1.116 175.861 176.870 0.178 0.000 1.035 1010 L CA 0.254 55.274 54.840 0.300 0.000 0.806 1010 L CB 2.109 44.436 42.059 0.447 0.000 1.214 1010 L HN 0.602 nan 8.230 nan 0.000 0.426 1011 T N 3.386 118.024 114.554 0.139 0.000 2.841 1011 T HA 0.675 5.025 4.350 0.000 0.000 0.285 1011 T C -0.226 174.522 174.700 0.080 0.000 0.991 1011 T CA -0.417 61.740 62.100 0.095 0.000 0.966 1011 T CB 1.393 70.310 68.868 0.082 0.000 0.962 1011 T HN 0.810 nan 8.240 nan 0.000 0.438 1012 T N -1.513 113.080 114.554 0.066 0.000 2.858 1012 T HA 0.500 4.850 4.350 0.000 0.000 0.285 1012 T C 1.648 176.369 174.700 0.034 0.000 1.052 1012 T CA -0.138 61.991 62.100 0.048 0.000 1.009 1012 T CB 1.182 70.079 68.868 0.048 0.000 1.241 1012 T HN 0.368 nan 8.240 nan 0.000 0.542 1013 S N -0.209 115.505 115.700 0.024 0.000 2.419 1013 S HA -0.098 4.372 4.470 0.000 0.000 0.233 1013 S C 0.931 175.540 174.600 0.014 0.000 1.016 1013 S CA 1.277 59.487 58.200 0.017 0.000 0.974 1013 S CB -0.609 62.598 63.200 0.011 0.000 0.786 1013 S HN 0.719 nan 8.310 nan 0.000 0.492 1014 D N 0.568 120.978 120.400 0.016 0.000 2.392 1014 D HA 0.254 4.894 4.640 0.000 0.000 0.206 1014 D C 0.854 177.163 176.300 0.015 0.000 1.046 1014 D CA 0.661 54.669 54.000 0.012 0.000 0.865 1014 D CB 0.832 41.637 40.800 0.009 0.000 0.969 1014 D HN 0.665 nan 8.370 nan 0.000 0.509 1015 C N -0.967 118.348 119.300 0.026 0.000 3.321 1015 C HA 0.784 5.244 4.460 0.000 0.000 0.329 1015 C C -1.171 173.839 174.990 0.035 0.000 1.394 1015 C CA -0.995 58.040 59.018 0.028 0.000 1.291 1015 C CB 2.110 29.878 27.740 0.047 0.000 1.606 1015 C HN 0.085 nan 8.230 nan 0.000 0.463 1016 E N 0.049 120.257 120.200 0.014 0.000 2.278 1016 E HA 0.721 5.071 4.350 0.000 0.000 0.272 1016 E C -0.762 175.805 176.600 -0.055 0.000 0.890 1016 E CA -0.332 56.073 56.400 0.009 0.000 0.770 1016 E CB 1.940 31.643 29.700 0.005 0.000 1.212 1016 E HN 1.411 nan 8.360 nan 0.000 0.415 1017 C N 2.158 121.422 119.300 -0.060 0.000 3.288 1017 C HA 0.701 5.161 4.460 0.000 0.000 0.318 1017 C C -1.288 173.530 174.990 -0.286 0.000 1.356 1017 C CA -1.065 57.807 59.018 -0.244 0.000 1.359 1017 C CB 0.017 27.643 27.740 -0.191 0.000 1.688 1017 C HN 0.702 nan 8.230 nan 0.000 0.467 1018 L N 1.155 122.052 121.223 -0.543 0.000 2.334 1018 L HA 0.729 5.069 4.340 0.000 0.000 0.276 1018 L C -0.993 175.541 176.870 -0.560 0.000 1.014 1018 L CA -0.236 54.361 54.840 -0.405 0.000 0.815 1018 L CB 1.440 43.319 42.059 -0.301 0.000 1.268 1018 L HN 0.651 nan 8.230 nan 0.000 0.428 1019 F N 0.969 120.673 119.950 -0.410 0.000 2.518 1019 F HA 0.372 4.899 4.527 0.000 0.000 0.323 1019 F C 0.060 175.628 175.800 -0.387 0.000 1.129 1019 F CA -0.502 57.211 58.000 -0.479 0.000 0.920 1019 F CB 1.981 40.261 39.000 -1.200 0.000 1.160 1019 F HN 0.392 nan 8.300 nan 0.000 0.440 1020 Q N 2.973 122.824 119.800 0.086 0.000 2.314 1020 Q HA 0.740 5.080 4.340 0.000 0.000 0.259 1020 Q C -0.743 175.283 176.000 0.044 0.000 0.951 1020 Q CA -0.632 55.175 55.803 0.005 0.000 0.909 1020 Q CB 1.555 30.196 28.738 -0.162 0.000 1.236 1020 Q HN 0.857 nan 8.270 nan 0.000 0.444 1021 A N 3.124 126.013 122.820 0.115 0.000 2.246 1021 A HA 0.129 4.449 4.320 0.000 0.000 0.291 1021 A C 0.722 178.379 177.584 0.122 0.000 1.103 1021 A CA -0.238 51.900 52.037 0.168 0.000 0.844 1021 A CB 0.641 19.829 19.000 0.313 0.000 1.136 1021 A HN 1.037 nan 8.150 nan 0.000 0.500 1022 E N -0.681 119.603 120.200 0.139 0.000 2.150 1022 E HA -0.121 4.229 4.350 0.000 0.000 0.193 1022 E C -0.155 176.498 176.600 0.088 0.000 0.985 1022 E CA 1.547 58.008 56.400 0.102 0.000 0.814 1022 E CB 0.063 29.832 29.700 0.114 0.000 0.752 1022 E HN 0.819 nan 8.360 nan 0.000 0.466 1023 D N -2.983 117.481 120.400 0.106 0.000 2.768 1023 D HA 0.072 4.712 4.640 0.000 0.000 0.327 1023 D C 0.422 176.782 176.300 0.100 0.000 1.302 1023 D CA -0.745 53.306 54.000 0.085 0.000 0.897 1023 D CB 0.124 40.965 40.800 0.069 0.000 1.420 1023 D HN -0.205 nan 8.370 nan 0.000 0.494 1024 R N -0.265 120.283 120.500 0.080 0.000 2.083 1024 R HA -0.148 4.192 4.340 0.000 0.000 0.237 1024 R C 0.588 176.938 176.300 0.083 0.000 1.137 1024 R CA 1.914 58.063 56.100 0.081 0.000 0.951 1024 R CB -0.585 29.753 30.300 0.065 0.000 0.851 1024 R HN 0.497 nan 8.270 nan 0.000 0.434 1025 D N 0.387 120.829 120.400 0.069 0.000 2.144 1025 D HA -0.153 4.487 4.640 0.000 0.000 0.199 1025 D C 1.546 177.888 176.300 0.069 0.000 0.984 1025 D CA 1.298 55.331 54.000 0.055 0.000 0.834 1025 D CB -0.478 40.345 40.800 0.038 0.000 0.955 1025 D HN 0.292 nan 8.370 nan 0.000 0.465 1026 D N -0.163 120.304 120.400 0.111 0.000 2.117 1026 D HA -0.136 4.504 4.640 0.000 0.000 0.197 1026 D C 2.056 178.526 176.300 0.285 0.000 0.987 1026 D CA 0.679 54.788 54.000 0.181 0.000 0.829 1026 D CB -0.158 40.777 40.800 0.224 0.000 0.961 1026 D HN 0.119 nan 8.370 nan 0.000 0.460 1027 M N -0.330 119.423 119.600 0.256 0.000 2.086 1027 M HA -0.165 4.316 4.480 0.000 0.000 0.261 1027 M C 2.017 178.402 176.300 0.142 0.000 1.067 1027 M CA 1.317 56.790 55.300 0.289 0.000 1.116 1027 M CB -0.135 32.614 32.600 0.249 0.000 1.348 1027 M HN 0.086 nan 8.290 nan 0.000 0.407 1028 L N 0.215 121.490 121.223 0.086 0.000 2.046 1028 L HA -0.165 4.175 4.340 0.000 0.000 0.208 1028 L C 2.804 179.660 176.870 -0.023 0.000 1.077 1028 L CA 1.229 56.083 54.840 0.023 0.000 0.747 1028 L CB -0.982 41.093 42.059 0.026 0.000 0.896 1028 L HN 0.434 nan 8.230 nan 0.000 0.432 1029 A N -0.719 122.085 122.820 -0.025 0.000 1.902 1029 A HA -0.236 4.084 4.320 0.000 0.000 0.217 1029 A C 1.936 179.402 177.584 -0.196 0.000 1.181 1029 A CA 1.420 53.386 52.037 -0.117 0.000 0.623 1029 A CB -0.938 17.973 19.000 -0.149 0.000 0.818 1029 A HN 0.499 nan 8.150 nan 0.000 0.443 1030 W N 0.029 121.217 121.300 -0.187 0.000 2.355 1030 W HA -0.105 4.555 4.660 -0.000 0.000 0.309 1030 W C 2.136 178.355 176.519 -0.500 0.000 1.206 1030 W CA 1.188 58.331 57.345 -0.337 0.000 1.284 1030 W CB -0.262 28.964 29.460 -0.391 0.000 1.145 1030 W HN 0.243 nan 8.180 nan 0.000 0.502 1031 I N 0.270 120.664 120.570 -0.293 0.000 2.127 1031 I HA -0.370 3.800 4.170 0.000 0.000 0.241 1031 I C 2.426 178.450 176.117 -0.155 0.000 1.075 1031 I CA 1.702 62.821 61.300 -0.301 0.000 1.334 1031 I CB -0.699 37.186 38.000 -0.192 0.000 1.040 1031 I HN -0.057 nan 8.210 nan 0.000 0.405 1032 K N 0.609 120.939 120.400 -0.116 0.000 2.032 1032 K HA -0.183 4.137 4.320 0.000 0.000 0.209 1032 K C 2.018 178.561 176.600 -0.095 0.000 1.048 1032 K CA 2.141 58.375 56.287 -0.088 0.000 0.927 1032 K CB -0.109 32.343 32.500 -0.080 0.000 0.712 1032 K HN 0.236 nan 8.250 nan 0.000 0.441 1033 T N 1.120 115.594 114.554 -0.133 0.000 2.777 1033 T HA -0.068 4.282 4.350 0.000 0.000 0.266 1033 T C 1.820 176.476 174.700 -0.074 0.000 1.040 1033 T CA 1.415 63.434 62.100 -0.134 0.000 1.141 1033 T CB -0.170 68.552 68.868 -0.244 0.000 0.868 1033 T HN 0.168 nan 8.240 nan 0.000 0.444 1034 I N 1.130 121.667 120.570 -0.054 0.000 2.163 1034 I HA -0.252 3.918 4.170 0.000 0.000 0.243 1034 I C 2.866 178.976 176.117 -0.011 0.000 1.085 1034 I CA 1.436 62.729 61.300 -0.011 0.000 1.347 1034 I CB -0.441 37.546 38.000 -0.022 0.000 1.044 1034 I HN 0.289 nan 8.210 nan 0.000 0.408 1035 Q N 0.530 120.310 119.800 -0.033 0.000 2.045 1035 Q HA -0.284 4.056 4.340 0.000 0.000 0.206 1035 Q C 2.067 178.059 176.000 -0.014 0.000 0.991 1035 Q CA 1.922 57.712 55.803 -0.021 0.000 0.851 1035 Q CB -0.247 28.474 28.738 -0.028 0.000 0.911 1035 Q HN 0.537 nan 8.270 nan 0.000 0.418 1036 E N 0.159 120.345 120.200 -0.024 0.000 2.333 1036 E HA -0.130 4.221 4.350 0.000 0.000 0.198 1036 E C 1.995 178.594 176.600 -0.001 0.000 1.007 1036 E CA 1.000 57.388 56.400 -0.019 0.000 0.845 1036 E CB 0.028 29.708 29.700 -0.034 0.000 0.766 1036 E HN 0.323 nan 8.360 nan 0.000 0.507 1037 S N -0.035 115.673 115.700 0.012 0.000 2.461 1037 S HA -0.018 4.452 4.470 0.000 0.000 0.228 1037 S C 1.221 175.868 174.600 0.079 0.000 1.005 1037 S CA -0.172 58.058 58.200 0.050 0.000 0.942 1037 S CB 0.246 63.487 63.200 0.069 0.000 0.776 1037 S HN 0.014 nan 8.310 nan 0.000 0.514 1038 S N 2.953 118.673 115.700 0.033 0.000 2.533 1038 S HA 0.173 4.643 4.470 0.000 0.000 0.282 1038 S C 0.963 175.556 174.600 -0.012 0.000 1.304 1038 S CA -0.172 58.021 58.200 -0.012 0.000 1.063 1038 S CB 0.153 63.335 63.200 -0.029 0.000 0.881 1038 S HN 0.697 nan 8.310 nan 0.000 0.493 1039 N N 4.948 123.622 118.700 -0.044 0.000 2.280 1039 N HA 0.090 4.830 4.740 0.000 0.000 0.192 1039 N C 0.060 175.548 175.510 -0.036 0.000 1.109 1039 N CA -0.016 53.024 53.050 -0.017 0.000 0.855 1039 N CB -0.396 38.103 38.487 0.020 0.000 0.974 1039 N HN 0.531 nan 8.380 nan 0.000 0.482 1040 L N 1.875 123.062 121.223 -0.060 0.000 2.525 1040 L HA -0.001 4.339 4.340 0.000 0.000 0.278 1040 L C 0.620 177.474 176.870 -0.027 0.000 1.218 1040 L CA -0.370 54.441 54.840 -0.049 0.000 0.878 1040 L CB -0.075 41.951 42.059 -0.055 0.000 1.127 1040 L HN 0.334 nan 8.230 nan 0.000 0.492 1041 N N 1.493 120.180 118.700 -0.020 0.000 2.327 1041 N HA -0.049 4.691 4.740 0.000 0.000 0.257 1041 N C 0.610 176.113 175.510 -0.012 0.000 1.281 1041 N CA -0.410 52.633 53.050 -0.013 0.000 0.942 1041 N CB 0.317 38.798 38.487 -0.009 0.000 1.199 1041 N HN 0.621 nan 8.380 nan 0.000 0.532 1042 E N -0.666 119.529 120.200 -0.008 0.000 2.085 1042 E HA -0.316 4.034 4.350 0.000 0.000 0.194 1042 E C 1.361 177.958 176.600 -0.006 0.000 0.994 1042 E CA 1.337 57.733 56.400 -0.006 0.000 0.801 1042 E CB -0.049 29.648 29.700 -0.004 0.000 0.743 1042 E HN 0.768 nan 8.360 nan 0.000 0.453 1043 E N 0.060 120.257 120.200 -0.006 0.000 2.031 1043 E HA -0.223 4.127 4.350 0.000 0.000 0.193 1043 E C 1.579 178.174 176.600 -0.007 0.000 0.994 1043 E CA 1.615 58.011 56.400 -0.005 0.000 0.800 1043 E CB 0.007 29.704 29.700 -0.005 0.000 0.752 1043 E HN 0.260 nan 8.360 nan 0.000 0.447 1044 D N -0.176 120.217 120.400 -0.011 0.000 2.144 1044 D HA -0.099 4.541 4.640 0.000 0.000 0.200 1044 D C 1.941 178.232 176.300 -0.015 0.000 0.978 1044 D CA 1.350 55.341 54.000 -0.014 0.000 0.833 1044 D CB -0.487 40.300 40.800 -0.021 0.000 0.961 1044 D HN 0.191 nan 8.370 nan 0.000 0.470 1045 T N 0.156 114.701 114.554 -0.015 0.000 2.652 1045 T HA -0.134 4.216 4.350 0.000 0.000 0.267 1045 T C 2.023 176.719 174.700 -0.006 0.000 1.039 1045 T CA 1.693 63.786 62.100 -0.012 0.000 1.153 1045 T CB -0.749 68.113 68.868 -0.010 0.000 0.863 1045 T HN 0.275 nan 8.240 nan 0.000 0.428 1046 G N 0.691 109.489 108.800 -0.004 0.000 2.442 1046 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 1046 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 1046 G C 1.710 176.610 174.900 0.000 0.000 1.141 1046 G CA 0.870 45.970 45.100 -0.001 0.000 0.763 1046 G HN 0.438 nan 8.290 nan 0.000 0.554 1047 V N 1.569 121.481 119.914 -0.002 0.000 2.323 1047 V HA -0.168 3.952 4.120 0.000 0.000 0.244 1047 V C 3.364 179.458 176.094 0.000 0.000 1.041 1047 V CA 2.488 64.788 62.300 -0.001 0.000 1.025 1047 V CB -0.815 31.007 31.823 -0.003 0.000 0.656 1047 V HN 0.651 nan 8.190 nan 0.000 0.451 1048 T N -1.484 113.069 114.554 -0.003 0.000 2.777 1048 T HA -0.191 4.159 4.350 0.000 0.000 0.266 1048 T C 1.778 176.482 174.700 0.006 0.000 1.040 1048 T CA 1.568 63.667 62.100 -0.001 0.000 1.141 1048 T CB -0.544 68.319 68.868 -0.008 0.000 0.868 1048 T HN 0.360 nan 8.240 nan 0.000 0.444 1049 N N 1.430 120.133 118.700 0.006 0.000 2.061 1049 N HA -0.108 4.632 4.740 0.000 0.000 0.193 1049 N C 1.994 177.512 175.510 0.014 0.000 1.030 1049 N CA 1.465 54.522 53.050 0.011 0.000 0.856 1049 N CB -0.536 37.957 38.487 0.010 0.000 1.023 1049 N HN 0.513 nan 8.380 nan 0.000 0.424 1050 R N 0.873 121.379 120.500 0.010 0.000 2.083 1050 R HA -0.137 4.203 4.340 0.000 0.000 0.237 1050 R C 0.899 177.208 176.300 0.014 0.000 1.137 1050 R CA 1.731 57.838 56.100 0.011 0.000 0.951 1050 R CB -0.092 30.213 30.300 0.008 0.000 0.851 1050 R HN 0.182 nan 8.270 nan 0.000 0.434 1051 D N 0.418 120.825 120.400 0.012 0.000 2.144 1051 D HA -0.115 4.525 4.640 0.000 0.000 0.200 1051 D C 2.063 178.375 176.300 0.019 0.000 0.978 1051 D CA 0.997 55.006 54.000 0.014 0.000 0.833 1051 D CB -0.113 40.693 40.800 0.010 0.000 0.961 1051 D HN 0.289 nan 8.370 nan 0.000 0.470 1052 L N 0.379 121.615 121.223 0.022 0.000 2.056 1052 L HA -0.075 4.265 4.340 0.000 0.000 0.207 1052 L C 2.523 179.415 176.870 0.038 0.000 1.078 1052 L CA 0.629 55.487 54.840 0.030 0.000 0.749 1052 L CB -0.275 41.803 42.059 0.031 0.000 0.901 1052 L HN -0.022 nan 8.230 nan 0.000 0.433 1053 I N -0.657 119.933 120.570 0.033 0.000 2.179 1053 I HA -0.273 3.897 4.170 0.000 0.000 0.242 1053 I C 2.615 178.755 176.117 0.039 0.000 1.088 1053 I CA 1.227 62.548 61.300 0.035 0.000 1.357 1053 I CB -0.306 37.709 38.000 0.026 0.000 1.051 1053 I HN 0.156 nan 8.210 nan 0.000 0.409 1054 S N 0.255 115.974 115.700 0.031 0.000 2.383 1054 S HA -0.204 4.266 4.470 0.000 0.000 0.229 1054 S C 2.085 176.707 174.600 0.037 0.000 1.030 1054 S CA 1.151 59.370 58.200 0.031 0.000 1.002 1054 S CB -0.371 62.842 63.200 0.022 0.000 0.829 1054 S HN 0.365 nan 8.310 nan 0.000 0.467 1055 R N 1.186 121.708 120.500 0.038 0.000 2.092 1055 R HA 0.034 4.374 4.340 0.000 0.000 0.231 1055 R C 2.485 178.822 176.300 0.062 0.000 1.119 1055 R CA 1.059 57.183 56.100 0.039 0.000 0.970 1055 R CB -0.186 30.133 30.300 0.032 0.000 0.864 1055 R HN 0.292 nan 8.270 nan 0.000 0.440 1056 R N 0.364 120.915 120.500 0.084 0.000 2.092 1056 R HA -0.054 4.286 4.340 0.000 0.000 0.231 1056 R C 2.316 178.733 176.300 0.195 0.000 1.119 1056 R CA 1.308 57.498 56.100 0.149 0.000 0.970 1056 R CB -0.191 30.184 30.300 0.126 0.000 0.864 1056 R HN 0.224 nan 8.270 nan 0.000 0.440 1057 I N 0.736 121.377 120.570 0.118 0.000 2.179 1057 I HA -0.293 3.878 4.170 0.000 0.000 0.242 1057 I C 2.403 178.585 176.117 0.108 0.000 1.088 1057 I CA 1.289 62.654 61.300 0.109 0.000 1.357 1057 I CB -0.277 37.760 38.000 0.061 0.000 1.051 1057 I HN 0.114 nan 8.210 nan 0.000 0.409 1058 K N 1.462 121.905 120.400 0.071 0.000 2.032 1058 K HA -0.231 4.089 4.320 0.000 0.000 0.209 1058 K C 1.904 178.521 176.600 0.029 0.000 1.048 1058 K CA 1.772 58.085 56.287 0.043 0.000 0.927 1058 K CB -0.127 32.388 32.500 0.026 0.000 0.712 1058 K HN 0.310 nan 8.250 nan 0.000 0.441 1059 E N -1.209 119.006 120.200 0.026 0.000 2.085 1059 E HA -0.200 4.150 4.350 0.000 0.000 0.194 1059 E C 1.856 178.371 176.600 -0.143 0.000 0.994 1059 E CA 1.594 57.953 56.400 -0.068 0.000 0.801 1059 E CB -0.181 29.463 29.700 -0.094 0.000 0.743 1059 E HN 0.404 nan 8.360 nan 0.000 0.453 1060 Y N 0.485 120.787 120.300 0.004 0.000 2.519 1060 Y HA -0.011 4.539 4.550 0.000 0.000 0.287 1060 Y C 1.939 177.842 175.900 0.004 0.000 1.128 1060 Y CA 0.391 58.494 58.100 0.005 0.000 1.282 1060 Y CB 0.168 38.634 38.460 0.011 0.000 1.027 1060 Y HN 0.020 nan 8.280 nan 0.000 0.551 1061 N N 0.117 118.885 118.700 0.114 0.000 2.216 1061 N HA -0.134 4.606 4.740 0.000 0.000 0.183 1061 N C 1.302 176.826 175.510 0.024 0.000 1.017 1061 N CA 0.901 53.988 53.050 0.063 0.000 0.861 1061 N CB -0.267 38.248 38.487 0.048 0.000 0.986 1061 N HN 0.333 nan 8.380 nan 0.000 0.428 1062 N N 0.706 119.403 118.700 -0.005 0.000 2.039 1062 N HA -0.021 4.719 4.740 0.000 0.000 0.193 1062 N C 0.803 176.284 175.510 -0.047 0.000 1.044 1062 N CA 0.496 53.527 53.050 -0.032 0.000 0.847 1062 N CB -0.405 38.050 38.487 -0.053 0.000 1.030 1062 N HN 0.188 nan 8.380 nan 0.000 0.422 1063 L N 0.000 121.167 121.223 -0.094 0.000 2.949 1063 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1063 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 1063 L CB 0.000 41.902 42.059 -0.262 0.000 0.961 1063 L HN 0.000 nan 8.230 nan 0.000 0.502