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_R DATA FIRST_RESID 931 DATA SEQUENCE AAKEGWLHFR PLVXXXXXXX XXXXXPWKQM YVVLRGHSLY LYKDKREXXX 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 52.019 52.037 -0.030 0.000 0.836 931 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 932 A N 1.688 124.473 122.820 -0.058 0.000 1.898 932 A HA 0.324 4.644 4.320 0.000 0.000 0.216 932 A C 1.049 178.527 177.584 -0.177 0.000 1.181 932 A CA 2.131 54.110 52.037 -0.095 0.000 0.620 932 A CB -0.035 18.918 19.000 -0.077 0.000 0.819 932 A HN 0.867 nan 8.150 nan 0.000 0.442 933 K N -0.538 119.729 120.400 -0.221 0.000 2.546 933 K HA 0.405 4.725 4.320 0.000 0.000 0.264 933 K C -1.921 174.515 176.600 -0.274 0.000 0.937 933 K CA -0.472 55.565 56.287 -0.417 0.000 0.833 933 K CB 1.590 33.550 32.500 -0.900 0.000 1.378 933 K HN 0.523 nan 8.250 nan 0.000 0.432 934 E N 1.355 121.421 120.200 -0.223 0.000 2.352 934 E HA 0.732 5.082 4.350 0.000 0.000 0.280 934 E C -0.783 175.781 176.600 -0.060 0.000 0.930 934 E CA -1.295 55.071 56.400 -0.057 0.000 0.765 934 E CB 2.195 31.875 29.700 -0.033 0.000 1.219 934 E HN 0.694 nan 8.360 nan 0.000 0.434 935 G N 1.113 109.780 108.800 -0.221 0.000 2.356 935 G HA2 0.297 4.257 3.960 0.000 0.000 0.294 935 G HA3 0.297 4.257 3.960 0.000 0.000 0.294 935 G C -2.010 172.692 174.900 -0.330 0.000 1.423 935 G CA -1.194 43.807 45.100 -0.165 0.000 0.806 935 G HN 0.403 nan 8.290 nan 0.000 0.527 936 W N -0.047 121.287 121.300 0.057 0.000 2.216 936 W HA 0.635 5.295 4.660 -0.000 0.000 0.326 936 W C 0.356 176.848 176.519 -0.045 0.000 1.319 936 W CA -0.100 57.281 57.345 0.059 0.000 1.213 936 W CB 0.862 30.389 29.460 0.112 0.000 1.171 936 W HN 0.281 nan 8.180 nan 0.000 0.557 937 L N 2.817 124.134 121.223 0.156 0.000 2.445 937 L HA 0.341 4.681 4.340 0.000 0.000 0.262 937 L C -0.536 176.381 176.870 0.078 0.000 0.974 937 L CA -1.288 53.569 54.840 0.028 0.000 0.822 937 L CB 1.949 43.983 42.059 -0.041 0.000 1.339 937 L HN 0.379 nan 8.230 nan 0.000 0.409 938 H N 1.511 120.713 119.070 0.220 0.000 2.562 938 H HA 0.442 4.999 4.556 0.000 0.000 0.352 938 H C -1.207 174.374 175.328 0.423 0.000 1.125 938 H CA 0.157 56.385 56.048 0.300 0.000 1.379 938 H CB 1.326 31.167 29.762 0.131 0.000 1.464 938 H HN 0.387 nan 8.280 nan 0.000 0.563 939 F N 2.617 122.767 119.950 0.332 0.000 2.569 939 F HA 0.486 5.013 4.527 0.000 0.000 0.312 939 F C -1.260 174.355 175.800 -0.309 0.000 1.109 939 F CA -0.894 57.008 58.000 -0.164 0.000 0.919 939 F CB 1.298 40.127 39.000 -0.285 0.000 1.211 939 F HN 0.640 nan 8.300 nan 0.000 0.446 940 R N 5.154 124.681 120.500 -1.621 0.000 2.548 940 R HA 0.655 4.995 4.340 0.000 0.000 0.280 940 R C -3.465 171.917 176.300 -1.531 0.000 1.061 940 R CA -1.984 53.130 56.100 -1.644 0.000 0.915 940 R CB 1.915 31.360 30.300 -1.425 0.000 1.210 940 R HN 0.314 nan 8.270 nan 0.000 0.442 941 P HA 0.204 nan 4.420 nan 0.000 0.278 941 P C -0.100 176.927 177.300 -0.454 0.000 1.238 941 P CA -0.677 62.030 63.100 -0.655 0.000 0.794 941 P CB 1.090 32.593 31.700 -0.328 0.000 0.955 942 L N 1.120 122.155 121.223 -0.313 0.000 2.388 942 L HA 0.224 4.564 4.340 0.000 0.000 0.209 942 L C 0.803 177.582 176.870 -0.151 0.000 1.061 942 L CA 0.496 55.202 54.840 -0.224 0.000 0.834 942 L CB 0.036 41.993 42.059 -0.171 0.000 1.029 942 L HN 0.146 nan 8.230 nan 0.000 0.473 957 W N 1.559 122.788 121.300 -0.119 0.000 2.223 957 W HA 0.344 5.004 4.660 0.000 0.000 0.334 957 W C 0.706 177.215 176.519 -0.017 0.000 1.334 957 W CA 0.521 57.802 57.345 -0.107 0.000 1.246 957 W CB 0.613 29.988 29.460 -0.142 0.000 1.184 957 W HN 0.096 nan 8.180 nan 0.000 0.563 958 K N 2.134 122.719 120.400 0.309 0.000 2.422 958 K HA 0.250 4.570 4.320 0.000 0.000 0.251 958 K C -0.803 176.061 176.600 0.440 0.000 0.933 958 K CA -1.193 55.283 56.287 0.315 0.000 0.798 958 K CB 2.104 34.762 32.500 0.263 0.000 1.238 958 K HN 0.376 nan 8.250 nan 0.000 0.428 959 Q N 3.352 123.414 119.800 0.437 0.000 2.286 959 Q HA 0.246 4.587 4.340 0.000 0.000 0.257 959 Q C -0.880 175.417 176.000 0.495 0.000 0.941 959 Q CA -0.052 56.029 55.803 0.462 0.000 0.912 959 Q CB 0.628 29.563 28.738 0.329 0.000 1.192 959 Q HN 0.395 nan 8.270 nan 0.000 0.410 960 M N 3.409 123.303 119.600 0.490 0.000 2.518 960 M HA 0.231 4.711 4.480 0.000 0.000 0.300 960 M C -1.353 175.077 176.300 0.216 0.000 1.175 960 M CA -0.757 54.760 55.300 0.361 0.000 0.890 960 M CB 1.599 34.281 32.600 0.136 0.000 1.710 960 M HN 0.644 nan 8.290 nan 0.000 0.453 961 Y N 1.647 121.781 120.300 -0.276 0.000 2.404 961 Y HA 0.489 5.039 4.550 0.000 0.000 0.344 961 Y C -0.671 175.148 175.900 -0.135 0.000 0.995 961 Y CA -0.253 57.491 58.100 -0.594 0.000 1.201 961 Y CB 0.690 38.589 38.460 -0.935 0.000 1.151 961 Y HN 0.380 nan 8.280 nan 0.000 0.517 962 V N 7.013 126.642 119.914 -0.475 0.000 2.513 962 V HA 0.503 4.623 4.120 0.000 0.000 0.299 962 V C -0.845 175.193 176.094 -0.093 0.000 1.035 962 V CA -0.863 61.295 62.300 -0.236 0.000 0.889 962 V CB 1.637 33.248 31.823 -0.353 0.000 0.988 962 V HN 0.500 nan 8.190 nan 0.000 0.440 963 V N 5.585 125.561 119.914 0.103 0.000 2.525 963 V HA 0.408 4.528 4.120 0.000 0.000 0.299 963 V C -0.655 175.607 176.094 0.281 0.000 1.034 963 V CA -0.566 61.858 62.300 0.208 0.000 0.863 963 V CB 1.806 33.772 31.823 0.238 0.000 0.999 963 V HN 0.673 nan 8.190 nan 0.000 0.423 964 L N 6.417 127.792 121.223 0.254 0.000 2.265 964 L HA 0.595 4.935 4.340 0.000 0.000 0.288 964 L C 0.064 177.025 176.870 0.152 0.000 1.058 964 L CA 0.338 55.303 54.840 0.208 0.000 0.809 964 L CB 0.574 42.733 42.059 0.166 0.000 1.179 964 L HN 0.592 nan 8.230 nan 0.000 0.429 965 R N 4.217 124.852 120.500 0.226 0.000 2.451 965 R HA 0.599 4.940 4.340 0.000 0.000 0.307 965 R C 0.494 176.843 176.300 0.082 0.000 0.965 965 R CA -0.070 56.117 56.100 0.146 0.000 0.865 965 R CB 1.525 31.903 30.300 0.130 0.000 1.174 965 R HN 0.968 nan 8.270 nan 0.000 0.455 966 G N 2.934 111.734 108.800 0.001 0.000 2.596 966 G HA2 -0.384 3.576 3.960 0.000 0.000 0.304 966 G HA3 -0.384 3.576 3.960 0.000 0.000 0.304 966 G C 0.271 175.151 174.900 -0.034 0.000 1.189 966 G CA 0.463 45.519 45.100 -0.073 0.000 0.986 966 G HN 0.889 nan 8.290 nan 0.000 0.548 967 H N -0.048 119.041 119.070 0.032 0.000 2.488 967 H HA 0.616 5.172 4.556 0.000 0.000 0.294 967 H C -0.007 175.316 175.328 -0.010 0.000 1.088 967 H CA 0.454 56.509 56.048 0.012 0.000 1.086 967 H CB -0.063 29.701 29.762 0.003 0.000 1.569 967 H HN 0.306 nan 8.280 nan 0.000 0.548 968 S N 1.827 117.484 115.700 -0.071 0.000 2.478 968 S HA 0.334 4.804 4.470 0.000 0.000 0.312 968 S C -0.606 173.900 174.600 -0.157 0.000 1.094 968 S CA -0.706 57.397 58.200 -0.162 0.000 1.081 968 S CB 2.087 65.123 63.200 -0.274 0.000 1.007 968 S HN 0.263 nan 8.310 nan 0.000 0.475 969 L N 4.441 125.525 121.223 -0.232 0.000 2.276 969 L HA 0.508 4.848 4.340 0.000 0.000 0.286 969 L C -1.721 174.979 176.870 -0.284 0.000 1.024 969 L CA -0.372 54.389 54.840 -0.131 0.000 0.826 969 L CB 0.120 42.129 42.059 -0.084 0.000 1.211 969 L HN 0.580 nan 8.230 nan 0.000 0.422 970 Y N 5.491 125.698 120.300 -0.155 0.000 2.335 970 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 970 Y C -0.250 175.345 175.900 -0.508 0.000 0.987 970 Y CA -0.672 57.215 58.100 -0.354 0.000 1.140 970 Y CB 1.037 39.285 38.460 -0.354 0.000 1.173 970 Y HN 0.325 nan 8.280 nan 0.000 0.486 971 L N 5.526 126.484 121.223 -0.443 0.000 2.280 971 L HA 0.444 4.785 4.340 0.000 0.000 0.287 971 L C -1.164 175.444 176.870 -0.437 0.000 1.023 971 L CA -0.786 53.823 54.840 -0.385 0.000 0.819 971 L CB 0.456 42.287 42.059 -0.380 0.000 1.212 971 L HN 0.611 nan 8.230 nan 0.000 0.420 972 Y N 1.843 122.156 120.300 0.021 0.000 2.352 972 Y HA 0.265 4.815 4.550 0.000 0.000 0.339 972 Y C 1.051 176.993 175.900 0.069 0.000 0.992 972 Y CA -0.793 57.334 58.100 0.045 0.000 1.100 972 Y CB 2.087 40.580 38.460 0.055 0.000 1.192 972 Y HN 0.447 nan 8.280 nan 0.000 0.458 973 K N 0.491 121.039 120.400 0.247 0.000 2.211 973 K HA -0.127 4.193 4.320 0.000 0.000 0.203 973 K C -0.253 176.530 176.600 0.304 0.000 1.050 973 K CA 1.298 57.733 56.287 0.247 0.000 0.945 973 K CB 0.166 32.776 32.500 0.182 0.000 0.732 973 K HN 0.505 nan 8.250 nan 0.000 0.451 974 D N -0.476 120.066 120.400 0.236 0.000 2.686 974 D HA 0.082 4.723 4.640 0.000 0.000 0.249 974 D C 0.146 176.436 176.300 -0.017 0.000 1.260 974 D CA -0.390 53.714 54.000 0.173 0.000 0.910 974 D CB 1.395 42.261 40.800 0.110 0.000 1.323 974 D HN -0.178 nan 8.370 nan 0.000 0.561 975 K N 2.922 123.221 120.400 -0.168 0.000 2.127 975 K HA -0.171 4.149 4.320 0.000 0.000 0.208 975 K C 1.450 177.780 176.600 -0.450 0.000 1.047 975 K CA 1.207 57.112 56.287 -0.636 0.000 0.927 975 K CB 0.206 32.166 32.500 -0.899 0.000 0.716 975 K HN 0.395 nan 8.250 nan 0.000 0.450 976 R N 0.187 120.545 120.500 -0.236 0.000 2.320 976 R HA 0.066 4.406 4.340 0.000 0.000 0.211 976 R C 0.060 176.247 176.300 -0.188 0.000 0.931 976 R CA 0.189 56.173 56.100 -0.193 0.000 1.071 976 R CB 0.040 30.276 30.300 -0.107 0.000 1.025 976 R HN 0.101 nan 8.270 nan 0.000 0.495 987 P HA 0.232 nan 4.420 nan 0.000 0.271 987 P C -0.605 176.526 177.300 -0.282 0.000 1.233 987 P CA -0.165 62.647 63.100 -0.480 0.000 0.789 987 P CB 0.793 31.840 31.700 -1.087 0.000 0.951 988 I N 0.490 120.918 120.570 -0.237 0.000 2.352 988 I HA 0.057 4.227 4.170 0.000 0.000 0.290 988 I C 1.063 177.130 176.117 -0.084 0.000 1.036 988 I CA -0.341 60.896 61.300 -0.105 0.000 1.336 988 I CB 0.874 38.861 38.000 -0.021 0.000 1.407 988 I HN 0.309 nan 8.210 nan 0.000 0.497 989 S N 5.677 121.360 115.700 -0.029 0.000 2.481 989 S HA 0.185 4.655 4.470 0.000 0.000 0.276 989 S C 0.644 175.274 174.600 0.050 0.000 1.247 989 S CA -0.725 57.500 58.200 0.041 0.000 1.053 989 S CB 0.600 63.836 63.200 0.059 0.000 0.925 989 S HN 0.512 nan 8.310 nan 0.000 0.491 990 V N 3.497 123.458 119.914 0.079 0.000 3.214 990 V HA 0.376 4.496 4.120 0.000 0.000 0.330 990 V C 1.428 177.546 176.094 0.040 0.000 1.403 990 V CA -0.159 62.178 62.300 0.061 0.000 1.143 990 V CB -0.603 31.257 31.823 0.062 0.000 1.098 990 V HN 0.707 nan 8.190 nan 0.000 0.463 991 N N 2.549 121.245 118.700 -0.008 0.000 2.104 991 N HA 0.009 4.749 4.740 0.000 0.000 0.190 991 N C 0.807 176.261 175.510 -0.092 0.000 1.024 991 N CA 1.708 54.660 53.050 -0.163 0.000 0.853 991 N CB -0.032 38.163 38.487 -0.486 0.000 1.008 991 N HN 0.778 nan 8.380 nan 0.000 0.424 992 A N -0.369 122.418 122.820 -0.055 0.000 2.323 992 A HA 0.590 4.910 4.320 0.000 0.000 0.305 992 A C -0.549 177.037 177.584 0.003 0.000 1.275 992 A CA -0.578 51.442 52.037 -0.028 0.000 0.804 992 A CB 0.114 19.095 19.000 -0.031 0.000 1.152 992 A HN 0.443 nan 8.150 nan 0.000 0.487 993 C N 1.449 120.758 119.300 0.015 0.000 3.239 993 C HA 0.801 5.261 4.460 0.000 0.000 0.317 993 C C -0.965 174.050 174.990 0.041 0.000 1.310 993 C CA -1.049 57.992 59.018 0.038 0.000 1.371 993 C CB 0.077 27.851 27.740 0.055 0.000 1.714 993 C HN 0.748 nan 8.230 nan 0.000 0.473 994 L N 2.209 123.465 121.223 0.056 0.000 2.325 994 L HA 0.725 5.065 4.340 0.000 0.000 0.279 994 L C -0.207 176.714 176.870 0.085 0.000 1.054 994 L CA -0.508 54.369 54.840 0.060 0.000 0.804 994 L CB 1.474 43.569 42.059 0.061 0.000 1.200 994 L HN 0.808 nan 8.230 nan 0.000 0.436 995 I N 2.003 122.620 120.570 0.079 0.000 2.610 995 I HA 0.426 4.597 4.170 0.000 0.000 0.289 995 I C -1.737 174.432 176.117 0.087 0.000 1.163 995 I CA -0.065 61.299 61.300 0.106 0.000 1.044 995 I CB 1.900 39.946 38.000 0.077 0.000 1.251 995 I HN 0.596 nan 8.210 nan 0.000 0.424 996 D N 6.011 126.479 120.400 0.114 0.000 2.626 996 D HA 0.486 5.126 4.640 0.000 0.000 0.278 996 D C -0.714 175.626 176.300 0.067 0.000 1.211 996 D CA -0.367 53.680 54.000 0.078 0.000 0.903 996 D CB 2.634 43.480 40.800 0.075 0.000 1.408 996 D HN 0.402 nan 8.370 nan 0.000 0.454 997 I N 1.137 121.678 120.570 -0.048 0.000 2.618 997 I HA 0.010 4.180 4.170 0.000 0.000 0.284 997 I C 0.901 176.760 176.117 -0.430 0.000 1.146 997 I CA 0.348 61.513 61.300 -0.225 0.000 1.425 997 I CB 0.883 38.656 38.000 -0.379 0.000 1.383 997 I HN 0.050 nan 8.210 nan 0.000 0.562 998 S N 5.270 120.825 115.700 -0.242 0.000 2.455 998 S HA 0.219 4.689 4.470 0.000 0.000 0.278 998 S C 0.549 174.989 174.600 -0.267 0.000 1.216 998 S CA -0.164 57.935 58.200 -0.167 0.000 1.055 998 S CB 0.148 63.346 63.200 -0.004 0.000 0.939 998 S HN 0.443 nan 8.310 nan 0.000 0.494 999 Y N 2.627 122.972 120.300 0.075 0.000 2.441 999 Y HA 0.107 4.657 4.550 0.000 0.000 0.288 999 Y C 2.294 178.229 175.900 0.057 0.000 1.118 999 Y CA 0.455 58.591 58.100 0.059 0.000 1.215 999 Y CB 0.329 38.814 38.460 0.042 0.000 1.118 999 Y HN 0.774 nan 8.280 nan 0.000 0.547 1000 S N -1.938 113.882 115.700 0.200 0.000 2.787 1000 S HA 0.148 4.618 4.470 0.000 0.000 0.255 1000 S C 0.692 175.361 174.600 0.114 0.000 1.051 1000 S CA -0.284 58.003 58.200 0.145 0.000 1.124 1000 S CB 0.140 63.423 63.200 0.138 0.000 1.104 1000 S HN 0.108 nan 8.310 nan 0.000 0.623 1001 E N 1.813 122.076 120.200 0.104 0.000 2.358 1001 E HA 0.159 4.509 4.350 0.000 0.000 0.195 1001 E C 0.707 177.349 176.600 0.070 0.000 1.010 1001 E CA 0.826 57.269 56.400 0.071 0.000 0.856 1001 E CB 0.310 30.037 29.700 0.045 0.000 0.795 1001 E HN 0.536 nan 8.360 nan 0.000 0.504 1002 T N -1.324 113.293 114.554 0.105 0.000 2.868 1002 T HA 0.249 4.599 4.350 0.000 0.000 0.306 1002 T C -0.363 174.402 174.700 0.109 0.000 1.224 1002 T CA -0.870 61.318 62.100 0.147 0.000 1.012 1002 T CB 1.017 70.049 68.868 0.272 0.000 1.221 1002 T HN -0.019 nan 8.240 nan 0.000 0.499 1003 K N 1.615 122.071 120.400 0.094 0.000 2.444 1003 K HA 0.282 4.602 4.320 0.000 0.000 0.193 1003 K C 0.687 177.299 176.600 0.021 0.000 1.024 1003 K CA -0.264 56.055 56.287 0.054 0.000 1.077 1003 K CB 0.375 32.898 32.500 0.038 0.000 0.833 1003 K HN 0.259 nan 8.250 nan 0.000 0.517 1004 R N 1.999 122.502 120.500 0.006 0.000 2.490 1004 R HA 0.216 4.556 4.340 0.000 0.000 0.278 1004 R C -0.041 176.241 176.300 -0.030 0.000 1.069 1004 R CA -0.312 55.742 56.100 -0.076 0.000 1.080 1004 R CB 0.875 31.025 30.300 -0.250 0.000 1.030 1004 R HN 0.039 nan 8.270 nan 0.000 0.491 1005 K N 1.745 122.124 120.400 -0.034 0.000 2.090 1005 K HA 0.118 4.439 4.320 0.000 0.000 0.250 1005 K C 0.161 176.763 176.600 0.004 0.000 1.004 1005 K CA -0.624 55.665 56.287 0.003 0.000 0.919 1005 K CB 0.545 33.054 32.500 0.014 0.000 1.045 1005 K HN 0.622 nan 8.250 nan 0.000 0.471 1006 N N -1.086 117.638 118.700 0.041 0.000 2.776 1006 N HA -0.154 4.586 4.740 0.000 0.000 0.250 1006 N C -1.002 174.573 175.510 0.108 0.000 1.112 1006 N CA 0.532 53.632 53.050 0.083 0.000 0.733 1006 N CB -1.616 36.921 38.487 0.084 0.000 1.097 1006 N HN 0.164 nan 8.380 nan 0.000 0.558 1007 V N 1.717 121.677 119.914 0.076 0.000 2.427 1007 V HA 0.592 4.712 4.120 0.000 0.000 0.286 1007 V C 0.362 176.536 176.094 0.134 0.000 1.034 1007 V CA -0.813 61.532 62.300 0.075 0.000 0.893 1007 V CB 0.798 32.681 31.823 0.100 0.000 0.982 1007 V HN 0.225 nan 8.190 nan 0.000 0.452 1008 F N 2.625 122.652 119.950 0.128 0.000 2.458 1008 F HA 0.765 5.292 4.527 0.000 0.000 0.330 1008 F C -0.106 175.789 175.800 0.159 0.000 1.082 1008 F CA -1.226 56.835 58.000 0.102 0.000 0.995 1008 F CB 1.084 40.141 39.000 0.094 0.000 1.170 1008 F HN 0.387 nan 8.300 nan 0.000 0.478 1009 R N 3.916 124.585 120.500 0.282 0.000 2.265 1009 R HA 0.591 4.931 4.340 0.000 0.000 0.328 1009 R C -1.908 174.553 176.300 0.269 0.000 0.969 1009 R CA -0.870 55.344 56.100 0.189 0.000 0.832 1009 R CB 1.345 31.708 30.300 0.106 0.000 1.139 1009 R HN 0.936 nan 8.270 nan 0.000 0.457 1010 L N 3.710 125.111 121.223 0.297 0.000 2.282 1010 L HA 0.469 4.809 4.340 0.000 0.000 0.288 1010 L C -1.133 175.846 176.870 0.183 0.000 1.033 1010 L CA 0.218 55.233 54.840 0.292 0.000 0.807 1010 L CB 2.145 44.461 42.059 0.429 0.000 1.209 1010 L HN 0.595 nan 8.230 nan 0.000 0.423 1011 T N 3.452 118.089 114.554 0.138 0.000 2.841 1011 T HA 0.666 5.016 4.350 0.000 0.000 0.285 1011 T C -0.223 174.524 174.700 0.079 0.000 0.991 1011 T CA -0.393 61.764 62.100 0.096 0.000 0.966 1011 T CB 1.355 70.273 68.868 0.084 0.000 0.962 1011 T HN 0.809 nan 8.240 nan 0.000 0.438 1012 T N -1.325 113.268 114.554 0.066 0.000 2.773 1012 T HA 0.496 4.846 4.350 0.000 0.000 0.278 1012 T C 1.703 176.423 174.700 0.034 0.000 1.011 1012 T CA -0.175 61.954 62.100 0.047 0.000 1.014 1012 T CB 1.087 69.983 68.868 0.047 0.000 1.293 1012 T HN 0.352 nan 8.240 nan 0.000 0.554 1013 S N 0.715 116.428 115.700 0.023 0.000 2.370 1013 S HA -0.174 4.296 4.470 0.000 0.000 0.226 1013 S C 1.296 175.905 174.600 0.014 0.000 1.033 1013 S CA 1.673 59.882 58.200 0.016 0.000 1.011 1013 S CB -0.871 62.335 63.200 0.009 0.000 0.852 1013 S HN 0.918 nan 8.310 nan 0.000 0.457 1014 D N 0.550 120.959 120.400 0.016 0.000 2.379 1014 D HA 0.170 4.811 4.640 0.000 0.000 0.208 1014 D C 0.880 177.189 176.300 0.015 0.000 1.065 1014 D CA 0.232 54.239 54.000 0.012 0.000 0.848 1014 D CB -0.449 40.356 40.800 0.008 0.000 0.949 1014 D HN 0.686 nan 8.370 nan 0.000 0.509 1015 C N -1.557 117.758 119.300 0.025 0.000 3.307 1015 C HA 0.790 5.250 4.460 0.000 0.000 0.333 1015 C C -1.561 173.452 174.990 0.038 0.000 1.291 1015 C CA -0.992 58.044 59.018 0.029 0.000 1.273 1015 C CB 1.441 29.209 27.740 0.047 0.000 1.580 1015 C HN 0.192 nan 8.230 nan 0.000 0.481 1016 E N 0.446 120.656 120.200 0.016 0.000 2.275 1016 E HA 0.758 5.108 4.350 0.000 0.000 0.270 1016 E C -0.623 175.947 176.600 -0.050 0.000 0.882 1016 E CA -0.339 56.069 56.400 0.013 0.000 0.758 1016 E CB 1.963 31.666 29.700 0.005 0.000 1.195 1016 E HN 1.327 nan 8.360 nan 0.000 0.419 1017 C N 1.849 121.121 119.300 -0.046 0.000 3.318 1017 C HA 0.707 5.167 4.460 0.000 0.000 0.322 1017 C C -1.313 173.531 174.990 -0.243 0.000 1.398 1017 C CA -1.080 57.797 59.018 -0.234 0.000 1.339 1017 C CB 0.043 27.654 27.740 -0.215 0.000 1.668 1017 C HN 0.671 nan 8.230 nan 0.000 0.462 1018 L N 0.940 121.854 121.223 -0.515 0.000 2.346 1018 L HA 0.722 5.062 4.340 0.000 0.000 0.276 1018 L C -1.106 175.442 176.870 -0.537 0.000 1.006 1018 L CA -0.222 54.392 54.840 -0.377 0.000 0.817 1018 L CB 1.444 43.311 42.059 -0.320 0.000 1.272 1018 L HN 0.620 nan 8.230 nan 0.000 0.421 1019 F N 1.003 120.722 119.950 -0.384 0.000 2.493 1019 F HA 0.394 4.921 4.527 0.000 0.000 0.329 1019 F C 0.129 175.681 175.800 -0.414 0.000 1.126 1019 F CA -0.488 57.230 58.000 -0.470 0.000 0.937 1019 F CB 1.912 40.223 39.000 -1.149 0.000 1.146 1019 F HN 0.404 nan 8.300 nan 0.000 0.442 1020 Q N 2.887 122.743 119.800 0.094 0.000 2.314 1020 Q HA 0.753 5.093 4.340 0.000 0.000 0.259 1020 Q C -0.770 175.256 176.000 0.044 0.000 0.951 1020 Q CA -0.611 55.201 55.803 0.015 0.000 0.909 1020 Q CB 1.606 30.265 28.738 -0.131 0.000 1.236 1020 Q HN 0.872 nan 8.270 nan 0.000 0.444 1021 A N 3.099 125.983 122.820 0.107 0.000 2.239 1021 A HA 0.175 4.495 4.320 0.000 0.000 0.303 1021 A C 0.638 178.304 177.584 0.137 0.000 1.114 1021 A CA -0.234 51.906 52.037 0.171 0.000 0.871 1021 A CB 0.682 19.882 19.000 0.333 0.000 1.201 1021 A HN 0.995 nan 8.150 nan 0.000 0.506 1022 E N -0.667 119.628 120.200 0.159 0.000 2.107 1022 E HA -0.048 4.302 4.350 0.000 0.000 0.191 1022 E C -0.097 176.562 176.600 0.098 0.000 0.982 1022 E CA 1.731 58.203 56.400 0.119 0.000 0.809 1022 E CB 0.080 29.860 29.700 0.133 0.000 0.756 1022 E HN 0.802 nan 8.360 nan 0.000 0.459 1023 D N -3.312 117.155 120.400 0.112 0.000 2.779 1023 D HA 0.092 4.732 4.640 0.000 0.000 0.331 1023 D C 0.340 176.704 176.300 0.106 0.000 1.331 1023 D CA -0.737 53.317 54.000 0.090 0.000 0.866 1023 D CB 0.036 40.880 40.800 0.073 0.000 1.409 1023 D HN -0.144 nan 8.370 nan 0.000 0.486 1024 R N -0.288 120.263 120.500 0.086 0.000 2.073 1024 R HA -0.127 4.213 4.340 0.000 0.000 0.234 1024 R C 0.549 176.903 176.300 0.091 0.000 1.134 1024 R CA 1.800 57.953 56.100 0.088 0.000 0.952 1024 R CB -0.532 29.809 30.300 0.069 0.000 0.850 1024 R HN 0.490 nan 8.270 nan 0.000 0.433 1025 D N 0.444 120.889 120.400 0.076 0.000 2.144 1025 D HA -0.157 4.483 4.640 0.000 0.000 0.199 1025 D C 1.536 177.883 176.300 0.079 0.000 0.984 1025 D CA 1.276 55.313 54.000 0.061 0.000 0.834 1025 D CB -0.484 40.342 40.800 0.043 0.000 0.955 1025 D HN 0.293 nan 8.370 nan 0.000 0.465 1026 D N -0.043 120.431 120.400 0.122 0.000 2.117 1026 D HA -0.141 4.499 4.640 0.000 0.000 0.197 1026 D C 2.038 178.525 176.300 0.313 0.000 0.987 1026 D CA 0.675 54.793 54.000 0.198 0.000 0.829 1026 D CB -0.155 40.787 40.800 0.238 0.000 0.961 1026 D HN 0.078 nan 8.370 nan 0.000 0.460 1027 M N -0.246 119.524 119.600 0.283 0.000 2.080 1027 M HA -0.174 4.306 4.480 0.000 0.000 0.260 1027 M C 2.033 178.429 176.300 0.161 0.000 1.068 1027 M CA 1.334 56.832 55.300 0.330 0.000 1.109 1027 M CB -0.206 32.561 32.600 0.278 0.000 1.342 1027 M HN 0.108 nan 8.290 nan 0.000 0.405 1028 L N 0.184 121.463 121.223 0.094 0.000 2.046 1028 L HA -0.155 4.185 4.340 0.000 0.000 0.208 1028 L C 2.804 179.657 176.870 -0.029 0.000 1.077 1028 L CA 1.158 56.010 54.840 0.019 0.000 0.747 1028 L CB -0.986 41.088 42.059 0.025 0.000 0.896 1028 L HN 0.414 nan 8.230 nan 0.000 0.432 1029 A N -0.590 122.217 122.820 -0.023 0.000 1.902 1029 A HA -0.247 4.073 4.320 0.000 0.000 0.217 1029 A C 1.949 179.419 177.584 -0.189 0.000 1.181 1029 A CA 1.537 53.506 52.037 -0.113 0.000 0.623 1029 A CB -0.984 17.932 19.000 -0.140 0.000 0.818 1029 A HN 0.508 nan 8.150 nan 0.000 0.443 1030 W N -0.024 121.163 121.300 -0.187 0.000 2.358 1030 W HA -0.109 4.551 4.660 0.000 0.000 0.303 1030 W C 2.127 178.332 176.519 -0.525 0.000 1.208 1030 W CA 1.199 58.344 57.345 -0.333 0.000 1.274 1030 W CB -0.247 29.010 29.460 -0.339 0.000 1.138 1030 W HN 0.259 nan 8.180 nan 0.000 0.515 1031 I N 0.244 120.605 120.570 -0.348 0.000 2.163 1031 I HA -0.363 3.807 4.170 0.000 0.000 0.243 1031 I C 2.522 178.536 176.117 -0.173 0.000 1.085 1031 I CA 1.557 62.649 61.300 -0.346 0.000 1.347 1031 I CB -0.715 37.143 38.000 -0.237 0.000 1.044 1031 I HN -0.058 nan 8.210 nan 0.000 0.408 1032 K N 0.605 120.927 120.400 -0.130 0.000 2.063 1032 K HA -0.187 4.133 4.320 0.000 0.000 0.208 1032 K C 2.049 178.590 176.600 -0.099 0.000 1.048 1032 K CA 2.071 58.301 56.287 -0.095 0.000 0.928 1032 K CB -0.082 32.366 32.500 -0.087 0.000 0.713 1032 K HN 0.279 nan 8.250 nan 0.000 0.442 1033 T N 1.478 115.952 114.554 -0.134 0.000 2.777 1033 T HA -0.055 4.295 4.350 0.000 0.000 0.266 1033 T C 1.886 176.542 174.700 -0.072 0.000 1.040 1033 T CA 1.225 63.245 62.100 -0.133 0.000 1.141 1033 T CB -0.096 68.626 68.868 -0.243 0.000 0.868 1033 T HN 0.182 nan 8.240 nan 0.000 0.444 1034 I N 1.104 121.641 120.570 -0.055 0.000 2.226 1034 I HA -0.227 3.943 4.170 0.000 0.000 0.245 1034 I C 2.824 178.931 176.117 -0.016 0.000 1.100 1034 I CA 1.373 62.663 61.300 -0.016 0.000 1.374 1034 I CB -0.398 37.584 38.000 -0.031 0.000 1.057 1034 I HN 0.299 nan 8.210 nan 0.000 0.413 1035 Q N 0.542 120.320 119.800 -0.037 0.000 2.061 1035 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 1035 Q C 2.027 178.018 176.000 -0.015 0.000 0.984 1035 Q CA 1.699 57.488 55.803 -0.023 0.000 0.846 1035 Q CB -0.183 28.537 28.738 -0.031 0.000 0.902 1035 Q HN 0.524 nan 8.270 nan 0.000 0.421 1036 E N 0.272 120.458 120.200 -0.024 0.000 2.333 1036 E HA -0.142 4.208 4.350 0.000 0.000 0.198 1036 E C 2.045 178.646 176.600 0.001 0.000 1.007 1036 E CA 1.025 57.415 56.400 -0.017 0.000 0.845 1036 E CB -0.000 29.680 29.700 -0.032 0.000 0.766 1036 E HN 0.308 nan 8.360 nan 0.000 0.507 1037 S N 0.089 115.797 115.700 0.014 0.000 2.428 1037 S HA -0.044 4.426 4.470 0.000 0.000 0.230 1037 S C 1.270 175.921 174.600 0.085 0.000 1.014 1037 S CA 0.040 58.272 58.200 0.053 0.000 0.957 1037 S CB 0.146 63.386 63.200 0.068 0.000 0.784 1037 S HN 0.016 nan 8.310 nan 0.000 0.499 1038 S N 2.806 118.530 115.700 0.041 0.000 2.549 1038 S HA 0.224 4.694 4.470 0.000 0.000 0.283 1038 S C 0.821 175.421 174.600 0.000 0.000 1.320 1038 S CA -0.229 57.973 58.200 0.003 0.000 1.058 1038 S CB 0.161 63.349 63.200 -0.019 0.000 0.882 1038 S HN 0.729 nan 8.310 nan 0.000 0.498 1039 N N 4.504 123.187 118.700 -0.028 0.000 2.203 1039 N HA 0.123 4.864 4.740 0.000 0.000 0.207 1039 N C -0.168 175.321 175.510 -0.035 0.000 1.130 1039 N CA -0.119 52.924 53.050 -0.013 0.000 0.861 1039 N CB -0.310 38.190 38.487 0.021 0.000 1.005 1039 N HN 0.478 nan 8.380 nan 0.000 0.507 1040 L N 1.902 123.092 121.223 -0.055 0.000 2.499 1040 L HA 0.055 4.395 4.340 0.000 0.000 0.273 1040 L C 0.560 177.414 176.870 -0.027 0.000 1.195 1040 L CA -0.488 54.323 54.840 -0.048 0.000 0.882 1040 L CB 0.015 42.041 42.059 -0.054 0.000 1.133 1040 L HN 0.300 nan 8.230 nan 0.000 0.483 1041 N N 1.735 120.422 118.700 -0.021 0.000 2.294 1041 N HA -0.059 4.681 4.740 0.000 0.000 0.248 1041 N C 0.637 176.140 175.510 -0.012 0.000 1.300 1041 N CA -0.376 52.666 53.050 -0.013 0.000 0.925 1041 N CB 0.347 38.828 38.487 -0.010 0.000 1.188 1041 N HN 0.610 nan 8.380 nan 0.000 0.512 1042 E N -0.575 119.620 120.200 -0.008 0.000 2.058 1042 E HA -0.312 4.038 4.350 0.000 0.000 0.194 1042 E C 1.361 177.958 176.600 -0.006 0.000 0.997 1042 E CA 1.380 57.777 56.400 -0.006 0.000 0.801 1042 E CB -0.058 29.639 29.700 -0.004 0.000 0.746 1042 E HN 0.756 nan 8.360 nan 0.000 0.450 1043 E N -0.011 120.185 120.200 -0.006 0.000 2.031 1043 E HA -0.227 4.123 4.350 0.000 0.000 0.193 1043 E C 1.711 178.307 176.600 -0.008 0.000 0.994 1043 E CA 1.628 58.024 56.400 -0.006 0.000 0.800 1043 E CB 0.020 29.717 29.700 -0.005 0.000 0.752 1043 E HN 0.273 nan 8.360 nan 0.000 0.447 1044 D N -0.273 120.120 120.400 -0.012 0.000 2.097 1044 D HA -0.124 4.516 4.640 0.000 0.000 0.195 1044 D C 1.987 178.278 176.300 -0.015 0.000 0.989 1044 D CA 1.569 55.559 54.000 -0.016 0.000 0.827 1044 D CB -0.631 40.155 40.800 -0.023 0.000 0.966 1044 D HN 0.182 nan 8.370 nan 0.000 0.456 1045 T N 0.110 114.655 114.554 -0.015 0.000 2.665 1045 T HA -0.133 4.217 4.350 0.000 0.000 0.268 1045 T C 1.984 176.681 174.700 -0.006 0.000 1.035 1045 T CA 1.666 63.759 62.100 -0.011 0.000 1.151 1045 T CB -0.729 68.133 68.868 -0.010 0.000 0.862 1045 T HN 0.285 nan 8.240 nan 0.000 0.438 1046 G N 0.706 109.504 108.800 -0.004 0.000 2.418 1046 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 1046 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 1046 G C 1.710 176.610 174.900 -0.000 0.000 1.158 1046 G CA 0.822 45.921 45.100 -0.001 0.000 0.771 1046 G HN 0.441 nan 8.290 nan 0.000 0.545 1047 V N 1.710 121.623 119.914 -0.002 0.000 2.307 1047 V HA -0.180 3.940 4.120 0.000 0.000 0.245 1047 V C 3.360 179.454 176.094 0.000 0.000 1.045 1047 V CA 2.479 64.779 62.300 -0.001 0.000 1.024 1047 V CB -0.936 30.885 31.823 -0.003 0.000 0.651 1047 V HN 0.644 nan 8.190 nan 0.000 0.449 1048 T N -1.379 113.174 114.554 -0.002 0.000 2.777 1048 T HA -0.200 4.150 4.350 0.000 0.000 0.266 1048 T C 1.787 176.490 174.700 0.006 0.000 1.040 1048 T CA 1.597 63.697 62.100 -0.001 0.000 1.141 1048 T CB -0.537 68.326 68.868 -0.007 0.000 0.868 1048 T HN 0.366 nan 8.240 nan 0.000 0.444 1049 N N 1.432 120.136 118.700 0.006 0.000 2.036 1049 N HA -0.106 4.634 4.740 0.000 0.000 0.195 1049 N C 2.009 177.527 175.510 0.013 0.000 1.037 1049 N CA 1.508 54.564 53.050 0.011 0.000 0.855 1049 N CB -0.533 37.960 38.487 0.009 0.000 1.033 1049 N HN 0.503 nan 8.380 nan 0.000 0.423 1050 R N 0.828 121.334 120.500 0.010 0.000 2.083 1050 R HA -0.141 4.199 4.340 0.000 0.000 0.237 1050 R C 0.871 177.179 176.300 0.014 0.000 1.137 1050 R CA 1.754 57.860 56.100 0.011 0.000 0.951 1050 R CB -0.068 30.236 30.300 0.008 0.000 0.851 1050 R HN 0.174 nan 8.270 nan 0.000 0.434 1051 D N 0.381 120.789 120.400 0.012 0.000 2.123 1051 D HA -0.103 4.537 4.640 0.000 0.000 0.200 1051 D C 2.059 178.371 176.300 0.020 0.000 0.976 1051 D CA 0.952 54.961 54.000 0.014 0.000 0.831 1051 D CB -0.163 40.643 40.800 0.010 0.000 0.974 1051 D HN 0.264 nan 8.370 nan 0.000 0.469 1052 L N 0.355 121.591 121.223 0.022 0.000 2.056 1052 L HA -0.103 4.237 4.340 0.000 0.000 0.207 1052 L C 2.479 179.372 176.870 0.038 0.000 1.078 1052 L CA 0.742 55.600 54.840 0.030 0.000 0.749 1052 L CB -0.302 41.776 42.059 0.031 0.000 0.901 1052 L HN -0.002 nan 8.230 nan 0.000 0.433 1053 I N -0.845 119.745 120.570 0.033 0.000 2.202 1053 I HA -0.259 3.911 4.170 0.000 0.000 0.242 1053 I C 2.642 178.782 176.117 0.038 0.000 1.091 1053 I CA 1.124 62.445 61.300 0.034 0.000 1.368 1053 I CB -0.293 37.721 38.000 0.024 0.000 1.058 1053 I HN 0.120 nan 8.210 nan 0.000 0.410 1054 S N 0.227 115.945 115.700 0.031 0.000 2.383 1054 S HA -0.218 4.252 4.470 0.000 0.000 0.229 1054 S C 2.100 176.723 174.600 0.039 0.000 1.030 1054 S CA 1.259 59.478 58.200 0.031 0.000 1.002 1054 S CB -0.364 62.849 63.200 0.022 0.000 0.829 1054 S HN 0.357 nan 8.310 nan 0.000 0.467 1055 R N 1.095 121.619 120.500 0.040 0.000 2.066 1055 R HA 0.037 4.377 4.340 0.000 0.000 0.232 1055 R C 2.421 178.763 176.300 0.068 0.000 1.131 1055 R CA 0.969 57.094 56.100 0.042 0.000 0.955 1055 R CB -0.180 30.140 30.300 0.033 0.000 0.851 1055 R HN 0.288 nan 8.270 nan 0.000 0.432 1056 R N 0.279 120.834 120.500 0.092 0.000 2.091 1056 R HA -0.133 4.207 4.340 0.000 0.000 0.238 1056 R C 2.387 178.816 176.300 0.216 0.000 1.136 1056 R CA 1.879 58.080 56.100 0.168 0.000 0.959 1056 R CB -0.420 29.965 30.300 0.142 0.000 0.856 1056 R HN 0.298 nan 8.270 nan 0.000 0.437 1057 I N 0.765 121.410 120.570 0.124 0.000 2.163 1057 I HA -0.333 3.837 4.170 0.000 0.000 0.243 1057 I C 2.659 178.845 176.117 0.114 0.000 1.085 1057 I CA 1.382 62.747 61.300 0.108 0.000 1.347 1057 I CB -0.327 37.706 38.000 0.057 0.000 1.044 1057 I HN 0.172 nan 8.210 nan 0.000 0.408 1058 K N 1.166 121.613 120.400 0.079 0.000 2.063 1058 K HA -0.235 4.085 4.320 0.000 0.000 0.208 1058 K C 1.966 178.593 176.600 0.044 0.000 1.048 1058 K CA 1.791 58.109 56.287 0.052 0.000 0.928 1058 K CB -0.045 32.473 32.500 0.031 0.000 0.713 1058 K HN 0.353 nan 8.250 nan 0.000 0.442 1059 E N -0.912 119.317 120.200 0.047 0.000 2.153 1059 E HA -0.194 4.156 4.350 0.000 0.000 0.194 1059 E C 1.726 178.252 176.600 -0.123 0.000 0.988 1059 E CA 1.349 57.723 56.400 -0.044 0.000 0.811 1059 E CB -0.036 29.622 29.700 -0.070 0.000 0.746 1059 E HN 0.420 nan 8.360 nan 0.000 0.466 1060 Y N 0.329 120.632 120.300 0.004 0.000 2.448 1060 Y HA 0.026 4.576 4.550 0.000 0.000 0.289 1060 Y C 2.013 177.916 175.900 0.004 0.000 1.114 1060 Y CA 0.289 58.393 58.100 0.006 0.000 1.235 1060 Y CB 0.229 38.695 38.460 0.011 0.000 1.045 1060 Y HN 0.003 nan 8.280 nan 0.000 0.554 1061 N N 0.302 119.079 118.700 0.129 0.000 2.244 1061 N HA -0.142 4.598 4.740 0.000 0.000 0.183 1061 N C 1.107 176.635 175.510 0.031 0.000 1.016 1061 N CA 0.997 54.089 53.050 0.069 0.000 0.866 1061 N CB -0.310 38.209 38.487 0.053 0.000 0.980 1061 N HN 0.353 nan 8.380 nan 0.000 0.430 1062 N N 0.356 119.060 118.700 0.007 0.000 2.331 1062 N HA 0.043 4.783 4.740 0.000 0.000 0.180 1062 N C 0.641 176.129 175.510 -0.037 0.000 1.019 1062 N CA 0.374 53.411 53.050 -0.020 0.000 0.881 1062 N CB 0.180 38.645 38.487 -0.036 0.000 0.972 1062 N HN 0.236 nan 8.380 nan 0.000 0.435 1063 L N 0.000 121.192 121.223 -0.052 0.000 2.949 1063 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1063 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 1063 L CB 0.000 41.972 42.059 -0.145 0.000 0.961 1063 L HN 0.000 nan 8.230 nan 0.000 0.502