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 1w4s_1_A DATA FIRST_RESID 955 DATA SEQUENCE MYHVGDYVYV EPAEANLQPH IVCIERLWED SAGEKWLYGC WFYRPNETFH DATA SEQUENCE LATRKFLEKE VFKSDYYNKV PVSKILGKCV VMFVKEYFKL CPENFRDEDV DATA SEQUENCE YVCESRYSAK TKSFKKIKLW TMPVSSVRFV PRDVPLPVVR VASVFA 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 955 M HA 0.000 nan 4.480 nan 0.000 0.227 955 M C 0.000 175.842 176.300 -0.764 0.000 1.140 955 M CA 0.000 54.980 55.300 -0.533 0.000 0.988 955 M CB 0.000 32.175 32.600 -0.709 0.000 1.302 956 Y N 0.638 120.739 120.300 -0.332 0.000 2.446 956 Y HA 0.635 5.183 4.550 -0.002 0.000 0.338 956 Y C -0.455 175.120 175.900 -0.542 0.000 1.055 956 Y CA -0.396 57.528 58.100 -0.293 0.000 1.101 956 Y CB 0.964 39.343 38.460 -0.136 0.000 1.221 956 Y HN 0.116 nan 8.280 nan 0.000 0.460 957 H N -1.100 118.076 119.070 0.177 0.000 2.895 957 H HA 0.501 5.056 4.556 -0.002 0.000 0.373 957 H C -1.020 174.364 175.328 0.093 0.000 1.174 957 H CA -1.221 54.895 56.048 0.113 0.000 1.144 957 H CB 1.309 31.118 29.762 0.079 0.000 1.793 957 H HN 0.391 nan 8.280 nan 0.000 0.551 958 V N 1.847 121.885 119.914 0.207 0.000 2.644 958 V HA 0.148 4.267 4.120 -0.002 0.000 0.305 958 V C 1.444 177.592 176.094 0.091 0.000 1.053 958 V CA 2.024 64.401 62.300 0.128 0.000 1.186 958 V CB 0.275 32.175 31.823 0.128 0.000 0.895 958 V HN 1.200 nan 8.190 nan 0.000 0.490 959 G N 3.571 112.372 108.800 0.003 0.000 2.234 959 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.235 959 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.235 959 G C -0.020 174.806 174.900 -0.123 0.000 0.997 959 G CA 0.056 45.121 45.100 -0.059 0.000 0.623 959 G HN 0.680 nan 8.290 nan 0.000 0.514 960 D N 0.220 120.606 120.400 -0.022 0.000 2.399 960 D HA 0.480 5.119 4.640 -0.002 0.000 0.241 960 D C 0.172 176.367 176.300 -0.175 0.000 1.133 960 D CA 0.397 54.410 54.000 0.023 0.000 0.890 960 D CB 0.308 41.207 40.800 0.166 0.000 1.201 960 D HN 0.322 nan 8.370 nan 0.000 0.432 961 Y N -0.326 119.960 120.300 -0.024 0.000 2.361 961 Y HA 0.428 4.978 4.550 -0.001 0.000 0.332 961 Y C 0.491 176.309 175.900 -0.136 0.000 1.101 961 Y CA -0.853 57.171 58.100 -0.128 0.000 1.137 961 Y CB 1.548 39.870 38.460 -0.230 0.000 1.207 961 Y HN 0.066 nan 8.280 nan 0.000 0.463 962 V N -0.651 119.223 119.914 -0.067 0.000 2.962 962 V HA 0.538 4.657 4.120 -0.002 0.000 0.313 962 V C -1.507 174.478 176.094 -0.182 0.000 1.099 962 V CA -1.495 60.730 62.300 -0.126 0.000 0.971 962 V CB 1.607 33.334 31.823 -0.161 0.000 1.028 962 V HN 0.523 nan 8.190 nan 0.000 0.430 963 Y N 1.655 121.937 120.300 -0.030 0.000 2.336 963 Y HA 0.662 5.211 4.550 -0.002 0.000 0.335 963 Y C 0.370 176.209 175.900 -0.101 0.000 1.046 963 Y CA -0.550 57.510 58.100 -0.067 0.000 1.198 963 Y CB 1.525 39.973 38.460 -0.020 0.000 1.182 963 Y HN 0.538 nan 8.280 nan 0.000 0.502 964 V N 3.931 123.875 119.914 0.049 0.000 2.495 964 V HA 0.227 4.346 4.120 -0.002 0.000 0.298 964 V C -0.220 175.904 176.094 0.049 0.000 1.031 964 V CA -1.493 60.807 62.300 0.001 0.000 0.871 964 V CB 1.575 33.349 31.823 -0.081 0.000 0.988 964 V HN 0.690 nan 8.190 nan 0.000 0.432 965 E N 6.258 126.478 120.200 0.033 0.000 2.529 965 E HA 0.083 4.432 4.350 -0.002 0.000 0.259 965 E C -2.211 174.442 176.600 0.087 0.000 0.966 965 E CA -0.887 55.526 56.400 0.021 0.000 0.937 965 E CB 0.324 30.032 29.700 0.013 0.000 0.923 965 E HN 0.463 nan 8.360 nan 0.000 0.468 966 P HA 0.034 nan 4.420 nan 0.000 0.276 966 P C -0.155 177.210 177.300 0.108 0.000 1.252 966 P CA -0.182 62.967 63.100 0.082 0.000 0.802 966 P CB 1.073 32.694 31.700 -0.131 0.000 1.035 967 A N 1.126 124.042 122.820 0.160 0.000 1.969 967 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 967 A C 0.897 178.518 177.584 0.062 0.000 1.169 967 A CA 1.231 53.333 52.037 0.109 0.000 0.635 967 A CB -0.717 18.353 19.000 0.117 0.000 0.810 967 A HN 0.643 nan 8.150 nan 0.000 0.445 968 E N 0.445 120.671 120.200 0.044 0.000 2.109 968 E HA 0.499 4.848 4.350 -0.002 0.000 0.278 968 E C -0.295 176.302 176.600 -0.005 0.000 0.954 968 E CA -0.470 55.940 56.400 0.017 0.000 0.779 968 E CB 1.284 30.990 29.700 0.010 0.000 1.093 968 E HN 0.430 nan 8.360 nan 0.000 0.401 969 A N 3.808 126.625 122.820 -0.006 0.000 2.531 969 A HA -0.012 4.307 4.320 -0.002 0.000 0.236 969 A C 0.601 178.166 177.584 -0.033 0.000 1.062 969 A CA 0.100 52.125 52.037 -0.019 0.000 0.760 969 A CB -0.057 18.934 19.000 -0.014 0.000 0.995 969 A HN 0.885 nan 8.150 nan 0.000 0.501 970 N N -1.537 117.134 118.700 -0.049 0.000 2.980 970 N HA -0.145 4.594 4.740 -0.002 0.000 0.219 970 N C -0.082 175.386 175.510 -0.069 0.000 0.883 970 N CA 1.464 54.481 53.050 -0.056 0.000 1.018 970 N CB -1.788 36.674 38.487 -0.041 0.000 1.041 970 N HN 0.629 nan 8.380 nan 0.000 0.592 971 L N 1.342 122.519 121.223 -0.077 0.000 2.476 971 L HA 0.095 4.434 4.340 -0.002 0.000 0.264 971 L C 1.220 178.002 176.870 -0.147 0.000 1.224 971 L CA 0.022 54.799 54.840 -0.104 0.000 0.821 971 L CB 0.206 42.200 42.059 -0.107 0.000 1.101 971 L HN 0.156 nan 8.230 nan 0.000 0.488 972 Q N 1.407 121.109 119.800 -0.163 0.000 2.330 972 Q HA 0.114 4.453 4.340 -0.002 0.000 0.279 972 Q C -2.125 173.710 176.000 -0.275 0.000 1.024 972 Q CA -1.599 54.092 55.803 -0.186 0.000 0.900 972 Q CB 0.181 28.828 28.738 -0.152 0.000 1.221 972 Q HN 0.309 nan 8.270 nan 0.000 0.396 973 P HA -0.052 nan 4.420 nan 0.000 0.269 973 P C -0.860 176.307 177.300 -0.222 0.000 1.215 973 P CA 0.181 63.143 63.100 -0.230 0.000 0.780 973 P CB 0.519 32.131 31.700 -0.147 0.000 0.898 974 H N 1.369 120.415 119.070 -0.040 0.000 2.582 974 H HA 0.253 4.808 4.556 -0.002 0.000 0.345 974 H C 0.341 175.568 175.328 -0.168 0.000 1.104 974 H CA 0.110 56.076 56.048 -0.136 0.000 1.390 974 H CB 0.431 30.025 29.762 -0.280 0.000 1.461 974 H HN 0.300 nan 8.280 nan 0.000 0.551 975 I N 3.216 123.757 120.570 -0.048 0.000 2.315 975 I HA 0.126 4.295 4.170 -0.002 0.000 0.291 975 I C -0.178 175.863 176.117 -0.126 0.000 1.006 975 I CA -0.416 60.812 61.300 -0.120 0.000 1.265 975 I CB 1.039 38.920 38.000 -0.198 0.000 1.387 975 I HN 0.087 nan 8.210 nan 0.000 0.475 976 V N 5.899 125.693 119.914 -0.201 0.000 2.588 976 V HA 0.265 4.384 4.120 -0.002 0.000 0.304 976 V C -0.431 175.610 176.094 -0.088 0.000 1.042 976 V CA -0.753 61.403 62.300 -0.240 0.000 0.877 976 V CB 2.034 33.471 31.823 -0.643 0.000 0.996 976 V HN 0.835 nan 8.190 nan 0.000 0.425 977 C N 6.476 125.769 119.300 -0.012 0.000 2.347 977 C HA 0.565 5.024 4.460 -0.002 0.000 0.353 977 C C 0.385 175.262 174.990 -0.188 0.000 1.273 977 C CA -0.607 58.213 59.018 -0.331 0.000 1.861 977 C CB -0.921 26.633 27.740 -0.311 0.000 2.420 977 C HN 0.771 nan 8.230 nan 0.000 0.542 978 I N 7.077 127.536 120.570 -0.186 0.000 2.436 978 I HA 0.120 4.289 4.170 -0.002 0.000 0.289 978 I C 1.155 177.280 176.117 0.014 0.000 1.083 978 I CA 0.625 61.896 61.300 -0.048 0.000 1.372 978 I CB 0.615 38.601 38.000 -0.023 0.000 1.408 978 I HN 0.752 nan 8.210 nan 0.000 0.516 979 E N 6.230 126.494 120.200 0.106 0.000 2.340 979 E HA 0.213 4.562 4.350 -0.002 0.000 0.198 979 E C 0.188 176.944 176.600 0.260 0.000 0.961 979 E CA 0.301 56.805 56.400 0.174 0.000 0.905 979 E CB 0.774 30.611 29.700 0.229 0.000 0.884 979 E HN 0.574 nan 8.360 nan 0.000 0.491 980 R N 0.231 120.942 120.500 0.352 0.000 2.643 980 R HA 0.570 4.909 4.340 -0.002 0.000 0.269 980 R C -1.179 175.373 176.300 0.420 0.000 1.037 980 R CA -0.539 55.804 56.100 0.405 0.000 0.894 980 R CB 1.904 32.512 30.300 0.514 0.000 1.238 980 R HN -0.116 nan 8.270 nan 0.000 0.459 981 L N 1.604 123.060 121.223 0.388 0.000 2.401 981 L HA 0.706 5.045 4.340 -0.002 0.000 0.266 981 L C -1.282 175.850 176.870 0.435 0.000 0.991 981 L CA -0.565 54.432 54.840 0.262 0.000 0.818 981 L CB 1.745 43.889 42.059 0.142 0.000 1.321 981 L HN 0.778 nan 8.230 nan 0.000 0.413 982 W N 1.832 123.229 121.300 0.163 0.000 2.959 982 W HA 0.675 5.334 4.660 -0.002 0.000 0.358 982 W C -1.729 174.907 176.519 0.194 0.000 1.228 982 W CA -0.806 56.622 57.345 0.139 0.000 1.183 982 W CB 0.751 30.267 29.460 0.093 0.000 1.467 982 W HN 0.530 nan 8.180 nan 0.000 0.578 983 E N 0.747 121.176 120.200 0.382 0.000 2.336 983 E HA 0.521 4.870 4.350 -0.002 0.000 0.267 983 E C -0.910 175.966 176.600 0.460 0.000 0.906 983 E CA -0.895 55.693 56.400 0.313 0.000 0.781 983 E CB 2.507 32.317 29.700 0.183 0.000 1.261 983 E HN 0.411 nan 8.360 nan 0.000 0.436 984 D N 0.526 121.176 120.400 0.418 0.000 2.466 984 D HA 0.067 4.706 4.640 -0.002 0.000 0.262 984 D C 0.908 177.331 176.300 0.204 0.000 1.177 984 D CA -0.336 53.855 54.000 0.319 0.000 1.035 984 D CB 0.863 41.849 40.800 0.310 0.000 1.105 984 D HN 0.418 nan 8.370 nan 0.000 0.551 985 S N -1.298 114.487 115.700 0.141 0.000 2.469 985 S HA -0.097 4.371 4.470 -0.002 0.000 0.238 985 S C 1.767 176.426 174.600 0.098 0.000 0.998 985 S CA 0.512 58.772 58.200 0.100 0.000 0.957 985 S CB -0.714 62.527 63.200 0.069 0.000 0.764 985 S HN 0.649 nan 8.310 nan 0.000 0.514 986 A N 0.800 123.694 122.820 0.123 0.000 2.208 986 A HA 0.561 4.879 4.320 -0.002 0.000 0.209 986 A C 1.843 179.486 177.584 0.099 0.000 1.161 986 A CA 0.562 52.662 52.037 0.106 0.000 0.782 986 A CB -1.029 18.044 19.000 0.122 0.000 0.816 986 A HN 1.427 nan 8.150 nan 0.000 0.477 987 G N -0.601 108.269 108.800 0.117 0.000 2.176 987 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.253 987 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.253 987 G C 0.059 175.009 174.900 0.084 0.000 0.979 987 G CA 0.404 45.561 45.100 0.094 0.000 0.641 987 G HN 0.754 nan 8.290 nan 0.000 0.530 988 E N 1.055 121.327 120.200 0.119 0.000 2.344 988 E HA 0.411 4.760 4.350 -0.002 0.000 0.270 988 E C 0.389 177.006 176.600 0.028 0.000 1.021 988 E CA -0.324 56.099 56.400 0.037 0.000 0.887 988 E CB 0.291 30.033 29.700 0.069 0.000 0.997 988 E HN 0.354 nan 8.360 nan 0.000 0.429 989 K N 4.148 124.457 120.400 -0.151 0.000 2.205 989 K HA 0.249 4.568 4.320 -0.002 0.000 0.279 989 K C -1.145 175.179 176.600 -0.460 0.000 1.027 989 K CA -0.265 55.916 56.287 -0.176 0.000 0.932 989 K CB 0.873 33.302 32.500 -0.117 0.000 1.032 989 K HN 0.396 nan 8.250 nan 0.000 0.466 990 W N 3.186 124.137 121.300 -0.582 0.000 2.864 990 W HA 0.432 5.091 4.660 -0.002 0.000 0.343 990 W C -0.839 175.156 176.519 -0.874 0.000 1.109 990 W CA -0.846 56.004 57.345 -0.826 0.000 1.192 990 W CB 1.144 29.745 29.460 -1.432 0.000 1.426 990 W HN 0.383 nan 8.180 nan 0.000 0.529 991 L N 0.613 121.659 121.223 -0.295 0.000 2.333 991 L HA 0.774 5.113 4.340 -0.002 0.000 0.263 991 L C -1.458 175.526 176.870 0.189 0.000 1.014 991 L CA -1.308 53.464 54.840 -0.114 0.000 0.820 991 L CB 1.580 43.604 42.059 -0.059 0.000 1.352 991 L HN 0.428 nan 8.230 nan 0.000 0.421 992 Y N 0.272 120.737 120.300 0.275 0.000 2.425 992 Y HA 0.907 5.457 4.550 -0.002 0.000 0.344 992 Y C -0.220 175.884 175.900 0.340 0.000 0.969 992 Y CA -0.019 58.337 58.100 0.426 0.000 1.052 992 Y CB 2.079 40.876 38.460 0.561 0.000 1.215 992 Y HN 1.071 nan 8.280 nan 0.000 0.451 993 G N 1.894 110.595 108.800 -0.164 0.000 2.489 993 G HA2 0.352 4.311 3.960 -0.002 0.000 0.305 993 G HA3 0.352 4.311 3.960 -0.002 0.000 0.305 993 G C -1.971 172.815 174.900 -0.189 0.000 1.311 993 G CA -0.646 44.352 45.100 -0.170 0.000 0.813 993 G HN 0.835 nan 8.290 nan 0.000 0.480 994 C N 0.736 119.861 119.300 -0.292 0.000 2.307 994 C HA 0.699 5.157 4.460 -0.002 0.000 0.340 994 C C 0.237 175.244 174.990 0.027 0.000 1.275 994 C CA -0.814 57.799 59.018 -0.675 0.000 1.811 994 C CB -0.730 26.573 27.740 -0.727 0.000 2.372 994 C HN 0.482 nan 8.230 nan 0.000 0.531 995 W N 5.073 126.227 121.300 -0.242 0.000 2.272 995 W HA 0.367 5.026 4.660 -0.002 0.000 0.318 995 W C -0.627 175.901 176.519 0.016 0.000 1.255 995 W CA -0.394 57.002 57.345 0.085 0.000 1.200 995 W CB 0.785 30.413 29.460 0.280 0.000 1.170 995 W HN 0.603 nan 8.180 nan 0.000 0.549 996 F N 3.004 123.120 119.950 0.276 0.000 2.411 996 F HA 0.232 4.758 4.527 -0.002 0.000 0.352 996 F C -0.056 175.974 175.800 0.382 0.000 1.123 996 F CA -0.786 57.372 58.000 0.264 0.000 1.044 996 F CB 0.568 39.633 39.000 0.108 0.000 1.135 996 F HN 0.102 nan 8.300 nan 0.000 0.461 997 Y N 3.155 123.611 120.300 0.261 0.000 2.304 997 Y HA 0.399 4.948 4.550 -0.002 0.000 0.328 997 Y C 0.738 176.765 175.900 0.212 0.000 1.123 997 Y CA -1.278 56.948 58.100 0.211 0.000 1.218 997 Y CB 0.644 39.195 38.460 0.152 0.000 1.207 997 Y HN 0.443 nan 8.280 nan 0.000 0.495 998 R N 4.277 124.885 120.500 0.180 0.000 2.679 998 R HA 0.115 4.454 4.340 -0.002 0.000 0.269 998 R C -1.576 174.776 176.300 0.087 0.000 1.076 998 R CA -1.353 54.795 56.100 0.081 0.000 1.160 998 R CB -0.112 30.170 30.300 -0.030 0.000 1.054 998 R HN 0.381 nan 8.270 nan 0.000 0.507 999 P HA -0.214 nan 4.420 nan 0.000 0.216 999 P C 0.379 177.562 177.300 -0.194 0.000 1.154 999 P CA 1.489 64.387 63.100 -0.337 0.000 0.865 999 P CB 0.041 31.065 31.700 -1.128 0.000 0.789 1000 N N -0.545 118.064 118.700 -0.151 0.000 2.571 1000 N HA -0.119 4.620 4.740 -0.002 0.000 0.189 1000 N C 0.977 176.420 175.510 -0.112 0.000 1.154 1000 N CA 0.845 53.851 53.050 -0.073 0.000 0.907 1000 N CB -1.068 37.374 38.487 -0.076 0.000 0.977 1000 N HN 0.277 nan 8.380 nan 0.000 0.449 1001 E N -0.436 119.672 120.200 -0.153 0.000 2.479 1001 E HA 0.016 4.365 4.350 -0.002 0.000 0.193 1001 E C 0.073 176.495 176.600 -0.296 0.000 1.049 1001 E CA 0.314 56.550 56.400 -0.274 0.000 0.870 1001 E CB 0.311 29.758 29.700 -0.421 0.000 0.944 1001 E HN 0.548 nan 8.360 nan 0.000 0.492 1002 T N -1.822 112.563 114.554 -0.282 0.000 2.950 1002 T HA 0.495 4.844 4.350 -0.002 0.000 0.288 1002 T C -0.409 174.155 174.700 -0.227 0.000 1.035 1002 T CA -0.823 60.952 62.100 -0.543 0.000 1.028 1002 T CB 1.090 69.474 68.868 -0.807 0.000 1.109 1002 T HN -0.206 nan 8.240 nan 0.000 0.514 1003 F N 2.217 122.257 119.950 0.150 0.000 2.427 1003 F HA 0.604 5.130 4.527 -0.002 0.000 0.346 1003 F C 0.556 176.561 175.800 0.341 0.000 1.120 1003 F CA -0.552 57.553 58.000 0.175 0.000 1.033 1003 F CB 0.961 40.067 39.000 0.176 0.000 1.126 1003 F HN 0.976 nan 8.300 nan 0.000 0.462 1004 H N -0.040 119.338 119.070 0.513 0.000 3.017 1004 H HA 0.573 5.128 4.556 -0.002 0.000 0.346 1004 H C -1.202 174.290 175.328 0.273 0.000 1.286 1004 H CA -1.361 54.950 56.048 0.438 0.000 1.120 1004 H CB 0.565 30.558 29.762 0.386 0.000 1.860 1004 H HN 0.471 nan 8.280 nan 0.000 0.542 1005 L N 1.406 122.805 121.223 0.293 0.000 2.559 1005 L HA 0.046 4.385 4.340 -0.002 0.000 0.282 1005 L C 1.488 178.511 176.870 0.254 0.000 1.232 1005 L CA 0.461 55.404 54.840 0.171 0.000 0.885 1005 L CB 0.465 42.584 42.059 0.101 0.000 1.131 1005 L HN 1.024 nan 8.230 nan 0.000 0.498 1006 A N 2.077 124.957 122.820 0.100 0.000 2.070 1006 A HA -0.157 4.162 4.320 -0.002 0.000 0.220 1006 A C 2.002 179.745 177.584 0.265 0.000 1.159 1006 A CA 1.893 54.018 52.037 0.147 0.000 0.656 1006 A CB -0.700 18.140 19.000 -0.266 0.000 0.800 1006 A HN 0.902 nan 8.150 nan 0.000 0.453 1007 T N -2.641 111.993 114.554 0.133 0.000 3.113 1007 T HA 0.094 4.443 4.350 -0.002 0.000 0.256 1007 T C 0.898 175.604 174.700 0.010 0.000 1.131 1007 T CA 0.061 62.208 62.100 0.079 0.000 1.074 1007 T CB -0.350 68.536 68.868 0.030 0.000 0.944 1007 T HN 0.454 nan 8.240 nan 0.000 0.516 1008 R N 1.855 122.342 120.500 -0.021 0.000 2.570 1008 R HA 0.187 4.525 4.340 -0.002 0.000 0.277 1008 R C -0.534 175.454 176.300 -0.520 0.000 1.039 1008 R CA 0.113 56.025 56.100 -0.315 0.000 1.065 1008 R CB 0.363 30.381 30.300 -0.471 0.000 0.964 1008 R HN 0.306 nan 8.270 nan 0.000 0.428 1009 K N 3.819 123.921 120.400 -0.498 0.000 2.138 1009 K HA 0.298 4.617 4.320 -0.002 0.000 0.263 1009 K C -1.099 175.160 176.600 -0.567 0.000 0.965 1009 K CA -0.471 55.580 56.287 -0.394 0.000 0.868 1009 K CB 1.257 33.666 32.500 -0.152 0.000 1.083 1009 K HN 0.306 nan 8.250 nan 0.000 0.443 1010 F N 1.795 121.741 119.950 -0.007 0.000 2.480 1010 F HA 0.368 4.894 4.527 -0.002 0.000 0.329 1010 F C 0.381 176.186 175.800 0.009 0.000 1.091 1010 F CA -1.068 56.937 58.000 0.007 0.000 0.972 1010 F CB 0.826 39.833 39.000 0.011 0.000 1.150 1010 F HN 0.154 nan 8.300 nan 0.000 0.467 1011 L N 1.530 122.859 121.223 0.177 0.000 2.483 1011 L HA 0.099 4.438 4.340 -0.002 0.000 0.275 1011 L C 0.694 177.632 176.870 0.114 0.000 1.220 1011 L CA -0.060 54.855 54.840 0.125 0.000 0.833 1011 L CB 0.321 42.424 42.059 0.074 0.000 1.102 1011 L HN 0.646 nan 8.230 nan 0.000 0.490 1012 E N 2.812 123.072 120.200 0.100 0.000 2.413 1012 E HA -0.063 4.285 4.350 -0.002 0.000 0.263 1012 E C -0.101 176.512 176.600 0.023 0.000 1.015 1012 E CA -0.284 56.158 56.400 0.070 0.000 0.916 1012 E CB 0.354 30.096 29.700 0.069 0.000 0.947 1012 E HN 0.401 nan 8.360 nan 0.000 0.440 1013 K N 0.986 121.399 120.400 0.020 0.000 3.407 1013 K HA -0.244 4.075 4.320 -0.002 0.000 0.312 1013 K C -0.332 176.272 176.600 0.006 0.000 1.302 1013 K CA 1.155 57.454 56.287 0.019 0.000 0.931 1013 K CB -1.904 30.518 32.500 -0.130 0.000 1.257 1013 K HN 0.756 nan 8.250 nan 0.000 0.454 1014 E N 1.021 121.192 120.200 -0.048 0.000 2.392 1014 E HA 0.253 4.602 4.350 -0.002 0.000 0.264 1014 E C 0.176 176.666 176.600 -0.183 0.000 1.024 1014 E CA -0.069 56.233 56.400 -0.163 0.000 0.903 1014 E CB 0.716 30.342 29.700 -0.123 0.000 0.963 1014 E HN 0.197 nan 8.360 nan 0.000 0.432 1015 V N 0.872 120.613 119.914 -0.289 0.000 3.130 1015 V HA 0.652 4.771 4.120 -0.002 0.000 0.310 1015 V C -1.123 174.760 176.094 -0.351 0.000 1.158 1015 V CA -1.039 61.143 62.300 -0.197 0.000 1.029 1015 V CB 1.419 33.260 31.823 0.031 0.000 1.057 1015 V HN 0.528 nan 8.190 nan 0.000 0.436 1016 F N 0.808 120.957 119.950 0.331 0.000 2.482 1016 F HA 0.599 5.125 4.527 -0.002 0.000 0.331 1016 F C 0.325 176.192 175.800 0.111 0.000 1.115 1016 F CA -0.686 57.494 58.000 0.300 0.000 0.955 1016 F CB 2.023 41.204 39.000 0.301 0.000 1.136 1016 F HN 0.594 nan 8.300 nan 0.000 0.452 1017 K N 2.773 123.262 120.400 0.148 0.000 2.378 1017 K HA 0.281 4.600 4.320 -0.002 0.000 0.288 1017 K C 0.217 176.645 176.600 -0.286 0.000 1.057 1017 K CA -0.121 55.883 56.287 -0.472 0.000 0.971 1017 K CB 0.456 32.831 32.500 -0.207 0.000 0.975 1017 K HN 0.812 nan 8.250 nan 0.000 0.475 1018 S N 2.314 117.748 115.700 -0.443 0.000 2.730 1018 S HA 0.171 4.639 4.470 -0.002 0.000 0.284 1018 S C 0.265 174.724 174.600 -0.235 0.000 1.153 1018 S CA -0.508 57.472 58.200 -0.367 0.000 0.995 1018 S CB 1.174 63.978 63.200 -0.660 0.000 1.058 1018 S HN 0.703 nan 8.310 nan 0.000 0.552 1019 D N -0.861 119.450 120.400 -0.149 0.000 2.395 1019 D HA 0.080 4.719 4.640 -0.002 0.000 0.226 1019 D C -0.475 175.903 176.300 0.131 0.000 1.146 1019 D CA -0.243 53.784 54.000 0.045 0.000 0.830 1019 D CB -0.679 40.108 40.800 -0.021 0.000 0.958 1019 D HN 0.542 nan 8.370 nan 0.000 0.501 1020 Y N 1.089 121.325 120.300 -0.107 0.000 2.353 1020 Y HA 0.410 4.959 4.550 -0.002 0.000 0.340 1020 Y C -1.366 174.424 175.900 -0.182 0.000 0.972 1020 Y CA -0.955 57.080 58.100 -0.110 0.000 1.157 1020 Y CB 0.415 38.786 38.460 -0.148 0.000 1.157 1020 Y HN -0.160 nan 8.280 nan 0.000 0.495 1021 Y N 5.018 124.981 120.300 -0.562 0.000 2.446 1021 Y HA 0.450 4.999 4.550 -0.002 0.000 0.345 1021 Y C -0.046 175.488 175.900 -0.610 0.000 0.984 1021 Y CA -0.817 57.027 58.100 -0.426 0.000 1.058 1021 Y CB 1.853 40.125 38.460 -0.312 0.000 1.220 1021 Y HN 0.642 nan 8.280 nan 0.000 0.455 1022 N N 1.336 119.866 118.700 -0.283 0.000 3.020 1022 N HA 0.317 5.056 4.740 -0.002 0.000 0.248 1022 N C -1.925 173.826 175.510 0.402 0.000 1.480 1022 N CA -0.924 52.063 53.050 -0.105 0.000 0.874 1022 N CB 2.116 40.276 38.487 -0.546 0.000 1.433 1022 N HN 0.649 nan 8.380 nan 0.000 0.530 1023 K N -0.491 120.191 120.400 0.469 0.000 2.156 1023 K HA 0.778 5.097 4.320 -0.002 0.000 0.254 1023 K C -0.522 176.446 176.600 0.613 0.000 0.950 1023 K CA -0.718 55.939 56.287 0.616 0.000 0.849 1023 K CB 1.744 34.627 32.500 0.637 0.000 1.100 1023 K HN 0.272 nan 8.250 nan 0.000 0.434 1024 V N -2.793 117.450 119.914 0.548 0.000 3.087 1024 V HA 0.502 4.621 4.120 -0.002 0.000 0.306 1024 V C -3.060 172.962 176.094 -0.120 0.000 1.187 1024 V CA -2.832 59.656 62.300 0.313 0.000 0.999 1024 V CB 1.542 33.499 31.823 0.223 0.000 1.049 1024 V HN 0.666 nan 8.190 nan 0.000 0.431 1025 P HA 0.270 nan 4.420 nan 0.000 0.271 1025 P C 0.978 177.987 177.300 -0.484 0.000 1.216 1025 P CA -0.002 62.526 63.100 -0.953 0.000 0.776 1025 P CB 1.106 32.233 31.700 -0.956 0.000 0.881 1026 V N 2.098 121.746 119.914 -0.444 0.000 2.688 1026 V HA -0.232 3.887 4.120 -0.002 0.000 0.256 1026 V C 2.154 178.101 176.094 -0.246 0.000 1.084 1026 V CA 2.572 64.677 62.300 -0.324 0.000 1.103 1026 V CB -1.439 30.243 31.823 -0.235 0.000 0.688 1026 V HN 0.706 nan 8.190 nan 0.000 0.480 1027 S N -0.192 115.367 115.700 -0.235 0.000 2.469 1027 S HA -0.162 4.307 4.470 -0.002 0.000 0.238 1027 S C 1.663 176.188 174.600 -0.125 0.000 0.998 1027 S CA 0.955 59.064 58.200 -0.151 0.000 0.957 1027 S CB -0.381 62.726 63.200 -0.156 0.000 0.764 1027 S HN 0.663 nan 8.310 nan 0.000 0.514 1028 K N 0.474 120.783 120.400 -0.152 0.000 2.444 1028 K HA 0.304 4.623 4.320 -0.002 0.000 0.193 1028 K C -0.033 176.516 176.600 -0.085 0.000 1.024 1028 K CA -0.015 56.216 56.287 -0.094 0.000 1.077 1028 K CB -0.057 32.400 32.500 -0.071 0.000 0.833 1028 K HN 0.481 nan 8.250 nan 0.000 0.517 1029 I N 1.788 122.279 120.570 -0.132 0.000 2.496 1029 I HA -0.045 4.124 4.170 -0.002 0.000 0.285 1029 I C 1.272 177.380 176.117 -0.014 0.000 1.080 1029 I CA -0.005 61.220 61.300 -0.126 0.000 1.404 1029 I CB 0.859 38.653 38.000 -0.344 0.000 1.403 1029 I HN 0.009 nan 8.210 nan 0.000 0.539 1030 L N 5.666 126.916 121.223 0.045 0.000 2.513 1030 L HA 0.414 4.753 4.340 -0.002 0.000 0.222 1030 L C 0.930 177.888 176.870 0.146 0.000 1.096 1030 L CA 0.029 54.914 54.840 0.075 0.000 0.857 1030 L CB -0.121 41.962 42.059 0.039 0.000 1.026 1030 L HN 0.849 nan 8.230 nan 0.000 0.469 1031 G N -0.377 108.559 108.800 0.227 0.000 2.321 1031 G HA2 0.154 4.113 3.960 -0.002 0.000 0.298 1031 G HA3 0.154 4.113 3.960 -0.002 0.000 0.298 1031 G C -1.643 173.424 174.900 0.280 0.000 1.385 1031 G CA -0.858 44.406 45.100 0.273 0.000 0.856 1031 G HN -0.192 nan 8.290 nan 0.000 0.584 1032 K N -1.019 119.534 120.400 0.255 0.000 2.087 1032 K HA 0.756 5.075 4.320 -0.002 0.000 0.255 1032 K C 0.135 176.872 176.600 0.228 0.000 0.988 1032 K CA -0.135 56.298 56.287 0.243 0.000 0.915 1032 K CB 1.457 34.167 32.500 0.352 0.000 1.043 1032 K HN 0.990 nan 8.250 nan 0.000 0.457 1033 C N -2.150 117.219 119.300 0.116 0.000 3.292 1033 C HA 0.785 5.244 4.460 -0.002 0.000 0.369 1033 C C -1.031 173.832 174.990 -0.212 0.000 1.664 1033 C CA -0.911 58.107 59.018 0.000 0.000 1.204 1033 C CB 0.611 28.108 27.740 -0.405 0.000 1.978 1033 C HN 0.457 nan 8.230 nan 0.000 0.435 1034 V N 0.822 120.504 119.914 -0.386 0.000 2.686 1034 V HA 0.640 4.759 4.120 -0.002 0.000 0.306 1034 V C -0.725 175.026 176.094 -0.573 0.000 1.065 1034 V CA -0.307 61.674 62.300 -0.532 0.000 0.894 1034 V CB 1.750 33.179 31.823 -0.656 0.000 1.004 1034 V HN 0.858 nan 8.190 nan 0.000 0.424 1035 V N 5.613 124.829 119.914 -1.162 0.000 2.398 1035 V HA 0.518 4.637 4.120 -0.002 0.000 0.286 1035 V C 0.015 175.805 176.094 -0.507 0.000 1.026 1035 V CA -0.336 61.451 62.300 -0.854 0.000 0.868 1035 V CB 1.560 32.625 31.823 -1.263 0.000 0.982 1035 V HN 0.817 nan 8.190 nan 0.000 0.443 1036 M N 4.523 123.903 119.600 -0.367 0.000 2.363 1036 M HA 0.483 4.962 4.480 -0.002 0.000 0.343 1036 M C -0.530 175.399 176.300 -0.618 0.000 1.165 1036 M CA -0.583 54.477 55.300 -0.400 0.000 1.046 1036 M CB 1.874 34.356 32.600 -0.196 0.000 1.648 1036 M HN 0.588 nan 8.290 nan 0.000 0.452 1037 F N 1.808 121.044 119.950 -1.190 0.000 2.518 1037 F HA 0.063 4.590 4.527 -0.001 0.000 0.359 1037 F C 1.015 176.493 175.800 -0.535 0.000 1.118 1037 F CA 0.070 57.385 58.000 -1.142 0.000 1.287 1037 F CB 0.750 38.983 39.000 -1.278 0.000 1.132 1037 F HN 0.367 nan 8.300 nan 0.000 0.587 1038 V N 6.174 125.687 119.914 -0.668 0.000 2.546 1038 V HA -0.258 3.861 4.120 -0.002 0.000 0.254 1038 V C 2.188 178.035 176.094 -0.411 0.000 1.076 1038 V CA 2.119 64.130 62.300 -0.482 0.000 1.087 1038 V CB -0.489 31.143 31.823 -0.319 0.000 0.674 1038 V HN 0.769 nan 8.190 nan 0.000 0.470 1039 K N -0.738 119.183 120.400 -0.798 0.000 2.366 1039 K HA -0.078 4.241 4.320 -0.002 0.000 0.198 1039 K C 1.703 178.177 176.600 -0.210 0.000 1.044 1039 K CA 1.116 57.135 56.287 -0.447 0.000 0.973 1039 K CB 0.211 32.411 32.500 -0.501 0.000 0.767 1039 K HN 0.504 nan 8.250 nan 0.000 0.475 1040 E N -1.267 118.788 120.200 -0.242 0.000 2.399 1040 E HA -0.012 4.337 4.350 -0.002 0.000 0.205 1040 E C 1.254 177.751 176.600 -0.171 0.000 0.906 1040 E CA -0.069 56.218 56.400 -0.189 0.000 0.998 1040 E CB -0.048 29.481 29.700 -0.286 0.000 1.002 1040 E HN 0.167 nan 8.360 nan 0.000 0.501 1041 Y N 0.051 120.118 120.300 -0.387 0.000 2.207 1041 Y HA -0.242 4.307 4.550 -0.002 0.000 0.287 1041 Y C 1.183 176.789 175.900 -0.490 0.000 1.156 1041 Y CA 1.641 59.445 58.100 -0.493 0.000 1.182 1041 Y CB -0.129 37.891 38.460 -0.734 0.000 0.979 1041 Y HN 0.023 nan 8.280 nan 0.000 0.521 1042 F N 0.103 119.982 119.950 -0.119 0.000 2.456 1042 F HA -0.002 4.524 4.527 -0.002 0.000 0.298 1042 F C 1.941 177.637 175.800 -0.172 0.000 1.104 1042 F CA 1.216 59.101 58.000 -0.191 0.000 1.435 1042 F CB -0.186 38.769 39.000 -0.075 0.000 1.078 1042 F HN -0.019 nan 8.300 nan 0.000 0.546 1043 K N -0.429 119.967 120.400 -0.007 0.000 2.348 1043 K HA 0.304 4.623 4.320 -0.002 0.000 0.194 1043 K C 0.227 176.797 176.600 -0.050 0.000 1.052 1043 K CA 0.411 56.686 56.287 -0.020 0.000 1.004 1043 K CB 0.654 33.151 32.500 -0.006 0.000 0.873 1043 K HN 0.155 nan 8.250 nan 0.000 0.523 1044 L N 0.753 121.926 121.223 -0.083 0.000 2.333 1044 L HA 0.505 4.844 4.340 -0.002 0.000 0.263 1044 L C -0.621 176.236 176.870 -0.021 0.000 1.014 1044 L CA -1.272 53.553 54.840 -0.026 0.000 0.820 1044 L CB 2.201 44.252 42.059 -0.015 0.000 1.352 1044 L HN 0.124 nan 8.230 nan 0.000 0.421 1045 C N -0.868 118.478 119.300 0.075 0.000 3.090 1045 C HA 0.754 5.213 4.460 -0.002 0.000 0.305 1045 C C -2.894 172.165 174.990 0.115 0.000 1.292 1045 C CA -2.219 56.838 59.018 0.065 0.000 1.482 1045 C CB 2.089 29.804 27.740 -0.043 0.000 1.897 1045 C HN 0.468 nan 8.230 nan 0.000 0.469 1046 P HA 0.292 nan 4.420 nan 0.000 0.293 1046 P C -0.442 176.831 177.300 -0.045 0.000 1.313 1046 P CA 0.458 63.375 63.100 -0.306 0.000 0.787 1046 P CB 0.681 32.087 31.700 -0.490 0.000 0.910 1047 E N 2.970 123.133 120.200 -0.062 0.000 2.442 1047 E HA -0.041 4.308 4.350 -0.002 0.000 0.262 1047 E C 0.370 177.025 176.600 0.092 0.000 1.004 1047 E CA 0.263 56.669 56.400 0.010 0.000 0.928 1047 E CB -0.130 29.555 29.700 -0.025 0.000 0.937 1047 E HN 0.394 nan 8.360 nan 0.000 0.446 1048 N N 0.659 119.368 118.700 0.016 0.000 2.901 1048 N HA -0.183 4.556 4.740 -0.002 0.000 0.248 1048 N C -1.399 173.944 175.510 -0.279 0.000 1.044 1048 N CA 1.006 53.986 53.050 -0.117 0.000 0.847 1048 N CB -1.362 37.018 38.487 -0.179 0.000 1.127 1048 N HN 0.315 nan 8.380 nan 0.000 0.562 1049 F N 0.845 120.757 119.950 -0.062 0.000 2.520 1049 F HA 0.449 4.975 4.527 -0.002 0.000 0.322 1049 F C 1.129 176.902 175.800 -0.044 0.000 1.103 1049 F CA -0.796 57.176 58.000 -0.046 0.000 0.926 1049 F CB 1.287 40.252 39.000 -0.058 0.000 1.154 1049 F HN -0.331 nan 8.300 nan 0.000 0.453 1050 R N 1.642 122.212 120.500 0.116 0.000 2.539 1050 R HA 0.091 4.430 4.340 -0.002 0.000 0.275 1050 R C 0.296 176.628 176.300 0.053 0.000 1.077 1050 R CA -0.467 55.668 56.100 0.058 0.000 1.097 1050 R CB 0.534 30.852 30.300 0.030 0.000 1.018 1050 R HN 0.604 nan 8.270 nan 0.000 0.483 1051 D N 2.062 122.462 120.400 -0.001 0.000 2.182 1051 D HA -0.204 4.435 4.640 -0.002 0.000 0.201 1051 D C 1.594 177.836 176.300 -0.096 0.000 0.986 1051 D CA 1.537 55.510 54.000 -0.046 0.000 0.847 1051 D CB 0.051 40.818 40.800 -0.054 0.000 0.942 1051 D HN 0.688 nan 8.370 nan 0.000 0.467 1052 E N 0.304 120.466 120.200 -0.065 0.000 2.267 1052 E HA -0.175 4.173 4.350 -0.002 0.000 0.197 1052 E C 0.333 176.855 176.600 -0.130 0.000 0.998 1052 E CA 1.017 57.363 56.400 -0.090 0.000 0.830 1052 E CB -0.056 29.632 29.700 -0.019 0.000 0.751 1052 E HN 0.175 nan 8.360 nan 0.000 0.491 1053 D N 0.963 121.340 120.400 -0.038 0.000 2.424 1053 D HA 0.141 4.780 4.640 -0.002 0.000 0.220 1053 D C -0.619 175.615 176.300 -0.111 0.000 1.150 1053 D CA -0.011 54.050 54.000 0.102 0.000 0.831 1053 D CB 1.198 42.203 40.800 0.342 0.000 0.981 1053 D HN -0.011 nan 8.370 nan 0.000 0.500 1054 V N 1.669 121.374 119.914 -0.349 0.000 2.378 1054 V HA 0.321 4.440 4.120 -0.002 0.000 0.288 1054 V C -0.672 175.149 176.094 -0.454 0.000 1.016 1054 V CA -0.776 61.353 62.300 -0.284 0.000 0.840 1054 V CB 0.864 32.624 31.823 -0.104 0.000 0.994 1054 V HN -0.040 nan 8.190 nan 0.000 0.431 1055 Y N 2.808 123.001 120.300 -0.179 0.000 2.567 1055 Y HA 0.749 5.298 4.550 -0.001 0.000 0.333 1055 Y C 0.107 175.707 175.900 -0.499 0.000 1.106 1055 Y CA -0.987 56.944 58.100 -0.281 0.000 1.157 1055 Y CB 2.086 40.384 38.460 -0.271 0.000 1.277 1055 Y HN 0.408 nan 8.280 nan 0.000 0.490 1056 V N 1.665 121.261 119.914 -0.530 0.000 2.604 1056 V HA 0.606 4.725 4.120 -0.002 0.000 0.305 1056 V C -1.433 174.413 176.094 -0.414 0.000 1.043 1056 V CA -0.796 61.020 62.300 -0.808 0.000 0.888 1056 V CB 1.316 32.210 31.823 -1.548 0.000 0.995 1056 V HN 0.921 nan 8.190 nan 0.000 0.429 1057 C N 5.138 124.266 119.300 -0.287 0.000 2.364 1057 C HA 0.611 5.070 4.460 -0.002 0.000 0.324 1057 C C 0.754 175.794 174.990 0.082 0.000 1.234 1057 C CA -0.007 58.994 59.018 -0.028 0.000 1.417 1057 C CB 1.154 29.084 27.740 0.317 0.000 2.101 1057 C HN 1.139 nan 8.230 nan 0.000 0.466 1058 E N 2.571 122.827 120.200 0.094 0.000 2.364 1058 E HA 0.254 4.603 4.350 -0.002 0.000 0.203 1058 E C 0.248 177.057 176.600 0.349 0.000 0.888 1058 E CA 0.294 56.804 56.400 0.184 0.000 0.989 1058 E CB 0.611 30.357 29.700 0.076 0.000 0.985 1058 E HN 0.681 nan 8.360 nan 0.000 0.499 1059 S N -0.215 115.719 115.700 0.390 0.000 2.570 1059 S HA 0.528 4.997 4.470 -0.002 0.000 0.286 1059 S C -0.875 174.065 174.600 0.567 0.000 1.099 1059 S CA -0.826 57.684 58.200 0.517 0.000 0.913 1059 S CB 1.874 65.493 63.200 0.698 0.000 1.085 1059 S HN 0.098 nan 8.310 nan 0.000 0.480 1060 R N 0.703 121.463 120.500 0.434 0.000 2.500 1060 R HA 0.493 4.831 4.340 -0.002 0.000 0.275 1060 R C -1.269 175.223 176.300 0.320 0.000 1.051 1060 R CA -0.556 55.727 56.100 0.306 0.000 1.088 1060 R CB 0.582 30.967 30.300 0.141 0.000 1.063 1060 R HN 0.646 nan 8.270 nan 0.000 0.511 1061 Y N 0.091 120.368 120.300 -0.039 0.000 2.391 1061 Y HA 0.299 4.849 4.550 -0.001 0.000 0.341 1061 Y C -0.823 174.866 175.900 -0.353 0.000 0.965 1061 Y CA -0.728 57.138 58.100 -0.390 0.000 1.067 1061 Y CB 2.102 40.221 38.460 -0.569 0.000 1.199 1061 Y HN 0.569 nan 8.280 nan 0.000 0.450 1062 S N 4.367 119.517 115.700 -0.917 0.000 2.438 1062 S HA 0.605 5.074 4.470 -0.002 0.000 0.293 1062 S C 0.608 174.541 174.600 -1.112 0.000 1.141 1062 S CA 0.043 57.794 58.200 -0.747 0.000 1.080 1062 S CB 0.796 63.736 63.200 -0.433 0.000 0.978 1062 S HN 0.948 nan 8.310 nan 0.000 0.479 1063 A N 5.138 127.570 122.820 -0.648 0.000 2.208 1063 A HA 0.170 4.488 4.320 -0.002 0.000 0.209 1063 A C 1.868 179.363 177.584 -0.148 0.000 1.161 1063 A CA 0.463 52.315 52.037 -0.308 0.000 0.782 1063 A CB -0.124 18.884 19.000 0.014 0.000 0.816 1063 A HN 0.871 nan 8.150 nan 0.000 0.477 1064 K N -0.543 119.750 120.400 -0.178 0.000 2.098 1064 K HA -0.049 4.270 4.320 -0.002 0.000 0.203 1064 K C 1.711 178.253 176.600 -0.096 0.000 1.051 1064 K CA 1.668 57.898 56.287 -0.094 0.000 0.957 1064 K CB -0.052 32.398 32.500 -0.083 0.000 0.738 1064 K HN 0.589 nan 8.250 nan 0.000 0.447 1065 T N -2.049 112.406 114.554 -0.165 0.000 3.044 1065 T HA 0.207 4.556 4.350 -0.002 0.000 0.260 1065 T C 0.010 174.632 174.700 -0.131 0.000 1.019 1065 T CA -0.440 61.587 62.100 -0.123 0.000 0.921 1065 T CB 0.033 68.833 68.868 -0.114 0.000 1.053 1065 T HN 0.060 nan 8.240 nan 0.000 0.533 1066 K N 1.703 121.952 120.400 -0.252 0.000 3.150 1066 K HA -0.144 4.175 4.320 -0.002 0.000 0.267 1066 K C -0.333 176.197 176.600 -0.117 0.000 1.028 1066 K CA 0.612 56.810 56.287 -0.147 0.000 0.753 1066 K CB -2.283 30.331 32.500 0.190 0.000 1.288 1066 K HN 0.765 nan 8.250 nan 0.000 0.473 1067 S N -0.487 114.992 115.700 -0.369 0.000 2.548 1067 S HA 0.800 5.269 4.470 -0.002 0.000 0.286 1067 S C -0.497 173.951 174.600 -0.254 0.000 1.098 1067 S CA -1.077 57.032 58.200 -0.152 0.000 0.930 1067 S CB 1.493 64.655 63.200 -0.063 0.000 1.070 1067 S HN 0.170 nan 8.310 nan 0.000 0.480 1068 F N 0.960 120.979 119.950 0.114 0.000 2.492 1068 F HA 0.733 5.259 4.527 -0.001 0.000 0.327 1068 F C 0.446 176.322 175.800 0.127 0.000 1.079 1068 F CA -0.638 57.456 58.000 0.157 0.000 0.967 1068 F CB 2.076 41.175 39.000 0.165 0.000 1.169 1068 F HN 0.637 nan 8.300 nan 0.000 0.472 1069 K N 1.913 122.521 120.400 0.347 0.000 2.525 1069 K HA 0.358 4.677 4.320 -0.002 0.000 0.254 1069 K C -1.311 175.454 176.600 0.275 0.000 0.934 1069 K CA -1.053 55.381 56.287 0.245 0.000 0.802 1069 K CB 1.854 34.447 32.500 0.155 0.000 1.295 1069 K HN 0.419 nan 8.250 nan 0.000 0.433 1070 K N 3.053 123.595 120.400 0.237 0.000 2.401 1070 K HA 0.215 4.533 4.320 -0.002 0.000 0.278 1070 K C -0.440 176.312 176.600 0.253 0.000 1.018 1070 K CA 0.052 56.488 56.287 0.249 0.000 0.981 1070 K CB 0.329 32.945 32.500 0.193 0.000 0.933 1070 K HN 0.445 nan 8.250 nan 0.000 0.477 1071 I N 4.814 125.580 120.570 0.328 0.000 2.441 1071 I HA 0.009 4.177 4.170 -0.002 0.000 0.287 1071 I C 1.056 177.381 176.117 0.347 0.000 1.049 1071 I CA 0.038 61.533 61.300 0.326 0.000 1.381 1071 I CB 1.120 39.375 38.000 0.425 0.000 1.409 1071 I HN 0.659 nan 8.210 nan 0.000 0.523 1072 K N 4.311 124.847 120.400 0.227 0.000 2.168 1072 K HA 0.217 4.536 4.320 -0.002 0.000 0.201 1072 K C -0.308 176.410 176.600 0.196 0.000 1.049 1072 K CA 0.612 57.031 56.287 0.219 0.000 0.974 1072 K CB 0.278 32.863 32.500 0.142 0.000 0.792 1072 K HN 0.356 nan 8.250 nan 0.000 0.463 1073 L N 0.394 121.661 121.223 0.074 0.000 2.376 1073 L HA 0.322 4.661 4.340 -0.002 0.000 0.275 1073 L C -1.673 175.125 176.870 -0.120 0.000 0.987 1073 L CA -0.536 54.304 54.840 -0.000 0.000 0.828 1073 L CB 1.243 43.316 42.059 0.023 0.000 1.249 1073 L HN 0.157 nan 8.230 nan 0.000 0.409 1074 W N 5.715 126.688 121.300 -0.544 0.000 2.419 1074 W HA 0.261 4.921 4.660 -0.001 0.000 0.312 1074 W C -0.257 176.145 176.519 -0.194 0.000 1.323 1074 W CA 0.047 57.076 57.345 -0.527 0.000 1.293 1074 W CB 1.321 30.349 29.460 -0.719 0.000 1.324 1074 W HN 0.712 nan 8.180 nan 0.000 0.512 1075 T N 3.376 117.666 114.554 -0.440 0.000 3.415 1075 T HA 0.214 4.563 4.350 -0.002 0.000 0.282 1075 T C 0.224 174.728 174.700 -0.326 0.000 1.007 1075 T CA -0.625 61.312 62.100 -0.272 0.000 0.958 1075 T CB -0.187 68.591 68.868 -0.149 0.000 1.171 1075 T HN 0.197 nan 8.240 nan 0.000 0.500 1076 M N 2.309 121.599 119.600 -0.517 0.000 2.247 1076 M HA 0.460 4.939 4.480 -0.002 0.000 0.326 1076 M C -2.347 173.906 176.300 -0.077 0.000 1.134 1076 M CA -2.992 52.133 55.300 -0.293 0.000 1.136 1076 M CB -0.311 32.108 32.600 -0.301 0.000 1.454 1076 M HN 0.005 nan 8.290 nan 0.000 0.467 1077 P HA 0.129 nan 4.420 nan 0.000 0.266 1077 P C -0.715 176.623 177.300 0.063 0.000 1.195 1077 P CA -0.316 62.796 63.100 0.019 0.000 0.768 1077 P CB 0.196 31.909 31.700 0.021 0.000 0.838 1078 V N 2.810 122.774 119.914 0.083 0.000 2.432 1078 V HA 0.216 4.335 4.120 -0.002 0.000 0.271 1078 V C 1.021 177.178 176.094 0.106 0.000 1.046 1078 V CA -0.013 62.359 62.300 0.121 0.000 0.945 1078 V CB 0.490 32.382 31.823 0.114 0.000 0.992 1078 V HN 0.778 nan 8.190 nan 0.000 0.471 1079 S N 3.771 119.550 115.700 0.133 0.000 2.690 1079 S HA 0.332 4.801 4.470 -0.002 0.000 0.285 1079 S C 0.846 175.497 174.600 0.084 0.000 1.135 1079 S CA -0.309 57.954 58.200 0.105 0.000 1.020 1079 S CB 1.437 64.713 63.200 0.127 0.000 1.159 1079 S HN 0.489 nan 8.310 nan 0.000 0.534 1080 S N -0.113 115.614 115.700 0.044 0.000 2.605 1080 S HA 0.250 4.719 4.470 -0.002 0.000 0.217 1080 S C 0.179 174.788 174.600 0.015 0.000 0.958 1080 S CA -0.396 57.810 58.200 0.010 0.000 0.919 1080 S CB -0.360 62.807 63.200 -0.056 0.000 0.780 1080 S HN 0.498 nan 8.310 nan 0.000 0.507 1081 V N 2.741 122.667 119.914 0.021 0.000 2.673 1081 V HA 0.094 4.213 4.120 -0.002 0.000 0.303 1081 V C 0.609 176.562 176.094 -0.235 0.000 1.046 1081 V CA 0.478 62.704 62.300 -0.123 0.000 1.126 1081 V CB 0.312 31.979 31.823 -0.259 0.000 0.934 1081 V HN 0.307 nan 8.190 nan 0.000 0.487 1082 R N 3.740 124.065 120.500 -0.292 0.000 2.343 1082 R HA 0.544 4.883 4.340 -0.002 0.000 0.320 1082 R C -1.443 174.709 176.300 -0.246 0.000 0.956 1082 R CA -0.328 55.674 56.100 -0.164 0.000 0.836 1082 R CB 1.434 31.692 30.300 -0.069 0.000 1.151 1082 R HN 0.534 nan 8.270 nan 0.000 0.450 1083 F N 2.677 122.639 119.950 0.020 0.000 2.482 1083 F HA 0.448 4.973 4.527 -0.002 0.000 0.331 1083 F C 0.161 175.959 175.800 -0.004 0.000 1.115 1083 F CA -0.821 57.178 58.000 -0.002 0.000 0.955 1083 F CB 1.985 40.977 39.000 -0.013 0.000 1.136 1083 F HN 0.134 nan 8.300 nan 0.000 0.452 1084 V N 0.898 120.911 119.914 0.164 0.000 3.001 1084 V HA 0.735 4.854 4.120 -0.002 0.000 0.314 1084 V C -2.936 173.198 176.094 0.067 0.000 1.099 1084 V CA -3.233 59.119 62.300 0.086 0.000 0.989 1084 V CB 1.907 33.753 31.823 0.039 0.000 1.040 1084 V HN 0.414 nan 8.190 nan 0.000 0.434 1085 P HA 0.319 nan 4.420 nan 0.000 0.271 1085 P C -0.620 176.679 177.300 -0.001 0.000 1.216 1085 P CA -0.081 63.026 63.100 0.013 0.000 0.776 1085 P CB 0.359 32.065 31.700 0.010 0.000 0.881 1086 R N 2.218 122.706 120.500 -0.019 0.000 2.438 1086 R HA 0.091 4.430 4.340 -0.002 0.000 0.287 1086 R C 0.704 176.989 176.300 -0.024 0.000 1.077 1086 R CA -0.153 55.928 56.100 -0.033 0.000 1.034 1086 R CB 0.327 30.591 30.300 -0.060 0.000 0.993 1086 R HN 0.460 nan 8.270 nan 0.000 0.459 1087 D N 1.131 121.518 120.400 -0.023 0.000 2.323 1087 D HA -0.004 4.634 4.640 -0.002 0.000 0.209 1087 D C -0.075 176.214 176.300 -0.020 0.000 0.973 1087 D CA 0.964 54.953 54.000 -0.018 0.000 0.874 1087 D CB 0.512 41.302 40.800 -0.016 0.000 0.930 1087 D HN 0.123 nan 8.370 nan 0.000 0.521 1088 V N 2.970 122.869 119.914 -0.026 0.000 2.443 1088 V HA 0.204 4.323 4.120 -0.002 0.000 0.272 1088 V C -2.314 173.761 176.094 -0.031 0.000 1.002 1088 V CA -1.599 60.685 62.300 -0.026 0.000 0.840 1088 V CB 1.559 33.366 31.823 -0.026 0.000 1.042 1088 V HN -0.107 nan 8.190 nan 0.000 0.446 1089 P HA 0.031 nan 4.420 nan 0.000 0.264 1089 P C -0.274 177.026 177.300 -0.000 0.000 1.173 1089 P CA 0.243 63.337 63.100 -0.010 0.000 0.761 1089 P CB 1.058 32.756 31.700 -0.003 0.000 0.794 1090 L N 5.271 126.509 121.223 0.025 0.000 2.331 1090 L HA 0.245 4.584 4.340 -0.002 0.000 0.278 1090 L C -1.731 175.223 176.870 0.141 0.000 1.106 1090 L CA -1.935 52.942 54.840 0.062 0.000 0.824 1090 L CB 0.350 42.417 42.059 0.014 0.000 1.142 1090 L HN 0.234 nan 8.230 nan 0.000 0.443 1091 P HA 0.016 nan 4.420 nan 0.000 0.268 1091 P C -0.726 176.632 177.300 0.096 0.000 1.204 1091 P CA -0.270 62.859 63.100 0.048 0.000 0.768 1091 P CB 0.545 32.265 31.700 0.033 0.000 0.842 1092 V N 4.832 124.702 119.914 -0.074 0.000 2.427 1092 V HA 0.162 4.281 4.120 -0.002 0.000 0.268 1092 V C 0.340 176.428 176.094 -0.009 0.000 1.046 1092 V CA 0.156 62.382 62.300 -0.123 0.000 0.970 1092 V CB 0.917 32.497 31.823 -0.406 0.000 1.001 1092 V HN 0.251 nan 8.190 nan 0.000 0.476 1093 V N 7.048 127.009 119.914 0.078 0.000 2.567 1093 V HA 0.513 4.632 4.120 -0.002 0.000 0.298 1093 V C -0.209 175.930 176.094 0.075 0.000 1.047 1093 V CA -0.696 61.642 62.300 0.063 0.000 0.880 1093 V CB 1.972 33.842 31.823 0.079 0.000 1.009 1093 V HN 0.836 nan 8.190 nan 0.000 0.429 1094 R N 3.456 123.983 120.500 0.045 0.000 2.513 1094 R HA 0.840 5.179 4.340 -0.002 0.000 0.301 1094 R C -1.200 175.124 176.300 0.040 0.000 0.968 1094 R CA -0.648 55.479 56.100 0.045 0.000 0.872 1094 R CB 2.508 32.810 30.300 0.004 0.000 1.177 1094 R HN 0.584 nan 8.270 nan 0.000 0.444 1095 V N -0.851 119.107 119.914 0.073 0.000 2.841 1095 V HA 0.871 4.990 4.120 -0.002 0.000 0.310 1095 V C -0.226 175.944 176.094 0.127 0.000 1.090 1095 V CA -1.140 61.209 62.300 0.082 0.000 0.930 1095 V CB 1.821 33.698 31.823 0.090 0.000 1.014 1095 V HN 0.857 nan 8.190 nan 0.000 0.425 1096 A N 2.610 125.494 122.820 0.108 0.000 2.286 1096 A HA 0.803 5.122 4.320 -0.002 0.000 0.286 1096 A C 0.605 178.319 177.584 0.217 0.000 1.097 1096 A CA -0.310 51.824 52.037 0.162 0.000 0.821 1096 A CB 0.481 19.559 19.000 0.129 0.000 1.076 1096 A HN 1.222 nan 8.150 nan 0.000 0.490 1097 S N -0.616 115.262 115.700 0.297 0.000 2.573 1097 S HA 0.316 4.785 4.470 -0.002 0.000 0.277 1097 S C 0.023 174.595 174.600 -0.046 0.000 1.346 1097 S CA -0.429 57.817 58.200 0.078 0.000 1.034 1097 S CB 0.611 63.795 63.200 -0.027 0.000 0.879 1097 S HN 0.556 nan 8.310 nan 0.000 0.528 1098 V N 2.872 122.669 119.914 -0.194 0.000 2.394 1098 V HA 0.406 4.525 4.120 -0.002 0.000 0.282 1098 V C -0.795 175.103 176.094 -0.326 0.000 1.031 1098 V CA -0.417 61.811 62.300 -0.121 0.000 0.881 1098 V CB 0.320 32.112 31.823 -0.051 0.000 0.982 1098 V HN 0.694 nan 8.190 nan 0.000 0.451 1099 F N 3.205 123.198 119.950 0.071 0.000 2.426 1099 F HA 0.712 5.238 4.527 -0.002 0.000 0.348 1099 F C 0.828 176.654 175.800 0.044 0.000 1.124 1099 F CA -0.421 57.615 58.000 0.059 0.000 1.008 1099 F CB 1.437 40.473 39.000 0.059 0.000 1.139 1099 F HN 0.614 nan 8.300 nan 0.000 0.452 1100 A N 0.000 122.917 122.820 0.162 0.000 2.254 1100 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 1100 A CA 0.000 52.102 52.037 0.108 0.000 0.836 1100 A CB 0.000 19.044 19.000 0.073 0.000 0.831 1100 A HN 0.000 nan 8.150 nan 0.000 0.486