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 3lyi_1_A DATA FIRST_RESID 928 DATA SEQUENCE EPLKVVWAKC SGYPSYPALI IDPKMPRVPG HHNGVTIPAP PLDVLKIGEH DATA SEQUENCE MQTKSDEKLF LVLFFDNKRS WQWLPKSKMV PLGIDETIDK LKMMEGRNSS DATA SEQUENCE IRKAVRIAFD RAMNHLSRVH 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 928 E HA 0.000 nan 4.350 nan 0.000 0.291 928 E C 0.000 176.596 176.600 -0.006 0.000 1.382 928 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 928 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 929 P HA 0.380 nan 4.420 nan 0.000 0.282 929 P C -0.371 176.910 177.300 -0.032 0.000 1.249 929 P CA -0.295 62.797 63.100 -0.014 0.000 0.806 929 P CB 0.571 32.276 31.700 0.008 0.000 0.984 930 L N 1.853 123.035 121.223 -0.068 0.000 2.628 930 L HA -0.109 4.238 4.340 0.012 0.000 0.292 930 L C 1.395 178.223 176.870 -0.070 0.000 1.250 930 L CA 0.668 55.464 54.840 -0.074 0.000 0.892 930 L CB -0.142 41.848 42.059 -0.116 0.000 1.138 930 L HN 0.600 nan 8.230 nan 0.000 0.502 931 K N 1.730 122.104 120.400 -0.044 0.000 2.868 931 K HA 0.237 4.565 4.320 0.012 0.000 0.217 931 K C -0.770 175.804 176.600 -0.043 0.000 1.712 931 K CA 0.026 56.295 56.287 -0.030 0.000 1.134 931 K CB 0.405 32.917 32.500 0.020 0.000 2.040 931 K HN 0.254 nan 8.250 nan 0.000 0.487 932 V N 3.822 123.724 119.914 -0.020 0.000 2.383 932 V HA 0.487 4.614 4.120 0.012 0.000 0.275 932 V C -0.296 175.756 176.094 -0.069 0.000 1.036 932 V CA -0.647 61.631 62.300 -0.036 0.000 0.889 932 V CB 0.894 32.708 31.823 -0.014 0.000 0.985 932 V HN 0.190 nan 8.190 nan 0.000 0.459 933 V N 1.227 121.083 119.914 -0.097 0.000 3.078 933 V HA 0.657 4.784 4.120 0.012 0.000 0.311 933 V C -1.345 174.680 176.094 -0.115 0.000 1.138 933 V CA -1.399 60.865 62.300 -0.060 0.000 1.007 933 V CB 1.954 33.768 31.823 -0.015 0.000 1.045 933 V HN 0.758 nan 8.190 nan 0.000 0.432 934 W N 1.923 123.270 121.300 0.079 0.000 2.387 934 W HA 0.742 5.408 4.660 0.010 0.000 0.310 934 W C 0.432 177.029 176.519 0.130 0.000 1.181 934 W CA 0.179 57.593 57.345 0.115 0.000 1.333 934 W CB 1.272 30.786 29.460 0.090 0.000 1.286 934 W HN 0.966 nan 8.180 nan 0.000 0.455 935 A N 3.909 126.969 122.820 0.399 0.000 2.330 935 A HA 0.676 5.003 4.320 0.012 0.000 0.327 935 A C -0.971 176.891 177.584 0.463 0.000 1.155 935 A CA -0.935 51.309 52.037 0.345 0.000 0.803 935 A CB 1.224 20.326 19.000 0.169 0.000 1.208 935 A HN 0.397 nan 8.150 nan 0.000 0.477 936 K N 1.696 122.303 120.400 0.346 0.000 2.339 936 K HA 0.554 4.881 4.320 0.012 0.000 0.264 936 K C -1.280 175.488 176.600 0.281 0.000 0.986 936 K CA -0.156 56.309 56.287 0.297 0.000 0.866 936 K CB 0.495 33.123 32.500 0.212 0.000 1.103 936 K HN 0.665 nan 8.250 nan 0.000 0.441 937 C N 2.430 121.900 119.300 0.283 0.000 2.391 937 C HA 0.481 4.949 4.460 0.012 0.000 0.339 937 C C 0.233 175.361 174.990 0.231 0.000 1.205 937 C CA -0.962 58.211 59.018 0.259 0.000 1.937 937 C CB 1.262 29.149 27.740 0.246 0.000 2.341 937 C HN 0.903 nan 8.230 nan 0.000 0.516 938 S N 1.236 117.040 115.700 0.174 0.000 2.596 938 S HA 0.371 4.848 4.470 0.012 0.000 0.298 938 S C 1.282 175.890 174.600 0.013 0.000 1.255 938 S CA 1.303 59.558 58.200 0.092 0.000 1.083 938 S CB -0.432 62.813 63.200 0.075 0.000 0.837 938 S HN 1.942 nan 8.310 nan 0.000 0.499 939 G N 3.550 112.295 108.800 -0.093 0.000 2.195 939 G HA2 -0.223 3.745 3.960 0.012 0.000 0.246 939 G HA3 -0.223 3.745 3.960 0.012 0.000 0.246 939 G C -0.262 174.298 174.900 -0.566 0.000 0.984 939 G CA 0.376 45.273 45.100 -0.339 0.000 0.633 939 G HN 0.737 nan 8.290 nan 0.000 0.525 940 Y N 1.212 121.521 120.300 0.015 0.000 2.499 940 Y HA 0.616 5.173 4.550 0.012 0.000 0.347 940 Y C -1.926 174.012 175.900 0.064 0.000 0.987 940 Y CA -2.264 55.845 58.100 0.015 0.000 1.044 940 Y CB 1.997 40.429 38.460 -0.046 0.000 1.245 940 Y HN -0.022 nan 8.280 nan 0.000 0.461 941 P HA 0.077 nan 4.420 nan 0.000 0.272 941 P C -0.601 176.877 177.300 0.297 0.000 1.240 941 P CA -0.298 62.926 63.100 0.206 0.000 0.791 941 P CB 0.760 32.569 31.700 0.181 0.000 0.978 942 S N 0.617 116.472 115.700 0.258 0.000 2.558 942 S HA 0.044 4.522 4.470 0.012 0.000 0.293 942 S C -0.254 174.729 174.600 0.638 0.000 1.292 942 S CA 0.473 58.911 58.200 0.396 0.000 1.063 942 S CB -0.546 62.813 63.200 0.264 0.000 0.831 942 S HN 0.464 nan 8.310 nan 0.000 0.499 943 Y N 2.725 123.367 120.300 0.569 0.000 2.457 943 Y HA 0.400 4.957 4.550 0.012 0.000 0.343 943 Y C -2.760 173.364 175.900 0.373 0.000 0.994 943 Y CA -2.469 55.927 58.100 0.493 0.000 1.031 943 Y CB 1.775 40.407 38.460 0.287 0.000 1.246 943 Y HN 0.413 nan 8.280 nan 0.000 0.449 944 P HA 0.288 nan 4.420 nan 0.000 0.264 944 P C -1.308 176.150 177.300 0.263 0.000 1.193 944 P CA 0.474 63.431 63.100 -0.238 0.000 0.763 944 P CB 0.725 32.151 31.700 -0.457 0.000 0.810 945 A N 3.213 126.077 122.820 0.072 0.000 2.593 945 A HA 0.758 5.085 4.320 0.012 0.000 0.290 945 A C -1.912 175.535 177.584 -0.227 0.000 1.126 945 A CA -0.575 51.317 52.037 -0.243 0.000 0.695 945 A CB 1.154 19.694 19.000 -0.768 0.000 1.290 945 A HN 0.472 nan 8.150 nan 0.000 0.414 946 L N 0.864 121.784 121.223 -0.505 0.000 2.356 946 L HA 0.670 5.018 4.340 0.012 0.000 0.277 946 L C -0.992 175.674 176.870 -0.341 0.000 0.996 946 L CA -0.348 54.256 54.840 -0.393 0.000 0.822 946 L CB 1.083 42.781 42.059 -0.602 0.000 1.256 946 L HN 0.594 nan 8.230 nan 0.000 0.413 947 I N 5.927 126.373 120.570 -0.206 0.000 2.533 947 I HA 0.210 4.388 4.170 0.012 0.000 0.284 947 I C -0.273 175.791 176.117 -0.088 0.000 1.109 947 I CA 0.211 61.428 61.300 -0.139 0.000 1.412 947 I CB 0.425 38.367 38.000 -0.097 0.000 1.396 947 I HN 0.391 nan 8.210 nan 0.000 0.543 948 I N 5.593 126.128 120.570 -0.058 0.000 2.418 948 I HA 0.194 4.372 4.170 0.012 0.000 0.287 948 I C -0.351 175.784 176.117 0.029 0.000 1.008 948 I CA -0.453 60.851 61.300 0.007 0.000 1.104 948 I CB 1.632 39.690 38.000 0.096 0.000 1.264 948 I HN 0.500 nan 8.210 nan 0.000 0.438 949 D N 9.152 129.587 120.400 0.057 0.000 2.380 949 D HA 0.255 4.902 4.640 0.012 0.000 0.230 949 D C -1.753 174.582 176.300 0.059 0.000 1.154 949 D CA -1.902 52.147 54.000 0.082 0.000 0.859 949 D CB 2.037 42.895 40.800 0.097 0.000 1.045 949 D HN 0.182 nan 8.370 nan 0.000 0.495 950 P HA -0.119 nan 4.420 nan 0.000 0.215 950 P C 1.057 178.382 177.300 0.042 0.000 1.153 950 P CA 1.119 64.243 63.100 0.040 0.000 0.853 950 P CB 0.492 32.238 31.700 0.078 0.000 0.788 951 K N -1.510 118.923 120.400 0.055 0.000 2.057 951 K HA 0.072 4.400 4.320 0.012 0.000 0.206 951 K C 1.235 177.853 176.600 0.030 0.000 1.050 951 K CA 0.997 57.308 56.287 0.040 0.000 0.935 951 K CB -0.060 32.466 32.500 0.044 0.000 0.715 951 K HN 0.128 nan 8.250 nan 0.000 0.439 952 M N 0.251 119.872 119.600 0.035 0.000 1.988 952 M HA 0.198 4.686 4.480 0.012 0.000 0.243 952 M C -2.370 173.946 176.300 0.026 0.000 0.897 952 M CA -1.825 53.489 55.300 0.023 0.000 0.935 952 M CB 1.499 34.110 32.600 0.017 0.000 1.956 952 M HN -0.112 nan 8.290 nan 0.000 0.389 953 P HA -0.029 nan 4.420 nan 0.000 0.218 953 P C -0.713 176.605 177.300 0.030 0.000 1.149 953 P CA 1.180 64.300 63.100 0.034 0.000 0.817 953 P CB 0.233 31.953 31.700 0.034 0.000 0.785 954 R N -0.705 119.804 120.500 0.014 0.000 2.494 954 R HA 0.458 4.805 4.340 0.012 0.000 0.305 954 R C -1.126 175.152 176.300 -0.036 0.000 0.959 954 R CA -0.816 55.286 56.100 0.003 0.000 0.864 954 R CB 1.930 32.231 30.300 0.003 0.000 1.159 954 R HN -0.264 nan 8.270 nan 0.000 0.446 955 V N 5.520 125.388 119.914 -0.078 0.000 2.389 955 V HA 0.105 4.232 4.120 0.012 0.000 0.264 955 V C -1.545 174.439 176.094 -0.183 0.000 1.049 955 V CA -1.395 60.780 62.300 -0.209 0.000 0.932 955 V CB 1.078 32.611 31.823 -0.483 0.000 1.011 955 V HN 0.645 nan 8.190 nan 0.000 0.475 956 P HA -0.140 nan 4.420 nan 0.000 0.213 956 P C 1.646 178.916 177.300 -0.049 0.000 1.170 956 P CA 1.611 64.670 63.100 -0.068 0.000 0.902 956 P CB 0.107 31.775 31.700 -0.054 0.000 0.789 957 G N -1.971 106.803 108.800 -0.042 0.000 2.653 957 G HA2 -0.133 3.834 3.960 0.012 0.000 0.212 957 G HA3 -0.133 3.834 3.960 0.012 0.000 0.212 957 G C 0.305 175.322 174.900 0.196 0.000 1.138 957 G CA 0.499 45.624 45.100 0.042 0.000 0.782 957 G HN 0.343 nan 8.290 nan 0.000 0.535 958 H N -1.177 117.869 119.070 -0.039 0.000 2.570 958 H HA 0.369 4.931 4.556 0.010 0.000 0.342 958 H C -0.173 175.118 175.328 -0.061 0.000 1.245 958 H CA -1.301 54.740 56.048 -0.011 0.000 1.318 958 H CB 0.540 30.317 29.762 0.024 0.000 1.694 958 H HN 0.056 nan 8.280 nan 0.000 0.592 959 H N 2.107 121.241 119.070 0.106 0.000 2.969 959 H HA 0.165 4.727 4.556 0.011 0.000 0.269 959 H C -0.267 175.084 175.328 0.039 0.000 1.223 959 H CA -0.153 55.917 56.048 0.037 0.000 1.400 959 H CB -0.179 29.575 29.762 -0.014 0.000 1.500 959 H HN 0.398 nan 8.280 nan 0.000 0.486 960 N N 1.384 120.139 118.700 0.091 0.000 2.456 960 N HA 0.126 4.874 4.740 0.012 0.000 0.296 960 N C 0.692 176.232 175.510 0.051 0.000 1.102 960 N CA -0.494 52.603 53.050 0.078 0.000 0.924 960 N CB 2.089 40.609 38.487 0.056 0.000 1.186 960 N HN 0.533 nan 8.380 nan 0.000 0.492 961 G N -0.007 108.827 108.800 0.056 0.000 2.474 961 G HA2 0.095 4.063 3.960 0.012 0.000 0.233 961 G HA3 0.095 4.063 3.960 0.012 0.000 0.233 961 G C 1.256 176.176 174.900 0.035 0.000 1.278 961 G CA -0.468 44.652 45.100 0.034 0.000 0.861 961 G HN 0.330 nan 8.290 nan 0.000 0.567 962 V N 1.676 121.602 119.914 0.020 0.000 2.343 962 V HA -0.073 4.055 4.120 0.012 0.000 0.247 962 V C 2.000 178.110 176.094 0.027 0.000 1.051 962 V CA 2.264 64.575 62.300 0.019 0.000 1.036 962 V CB -0.952 30.878 31.823 0.011 0.000 0.654 962 V HN 0.978 nan 8.190 nan 0.000 0.451 963 T N -1.152 113.424 114.554 0.037 0.000 2.855 963 T HA 0.710 5.067 4.350 0.012 0.000 0.281 963 T C -0.910 173.825 174.700 0.058 0.000 1.007 963 T CA -0.490 61.635 62.100 0.042 0.000 1.009 963 T CB 2.009 70.900 68.868 0.038 0.000 0.983 963 T HN 0.085 nan 8.240 nan 0.000 0.455 964 I N 3.428 124.030 120.570 0.054 0.000 2.468 964 I HA 0.340 4.517 4.170 0.012 0.000 0.285 964 I C -2.269 173.888 176.117 0.067 0.000 1.039 964 I CA -2.345 58.990 61.300 0.059 0.000 1.074 964 I CB 2.094 40.130 38.000 0.060 0.000 1.228 964 I HN 0.526 nan 8.210 nan 0.000 0.436 965 P HA 0.169 nan 4.420 nan 0.000 0.266 965 P C -0.583 176.847 177.300 0.216 0.000 1.195 965 P CA -0.218 62.967 63.100 0.143 0.000 0.768 965 P CB 0.628 32.409 31.700 0.135 0.000 0.838 966 A N 4.384 127.300 122.820 0.159 0.000 2.290 966 A HA 0.552 4.879 4.320 0.012 0.000 0.310 966 A C -2.159 175.384 177.584 -0.067 0.000 1.202 966 A CA -1.434 50.637 52.037 0.056 0.000 0.837 966 A CB -0.178 18.831 19.000 0.015 0.000 1.139 966 A HN 0.414 nan 8.150 nan 0.000 0.509 967 P HA 0.321 nan 4.420 nan 0.000 0.271 967 P C -2.662 174.331 177.300 -0.512 0.000 1.216 967 P CA -0.991 61.538 63.100 -0.952 0.000 0.771 967 P CB -0.028 31.093 31.700 -0.965 0.000 0.864 968 P HA 0.131 nan 4.420 nan 0.000 0.270 968 P C 1.321 178.503 177.300 -0.197 0.000 1.223 968 P CA -0.221 62.729 63.100 -0.250 0.000 0.785 968 P CB 0.562 32.145 31.700 -0.194 0.000 0.923 969 L N 0.689 121.847 121.223 -0.108 0.000 2.079 969 L HA -0.216 4.131 4.340 0.012 0.000 0.210 969 L C 1.954 178.791 176.870 -0.054 0.000 1.081 969 L CA 1.925 56.723 54.840 -0.070 0.000 0.752 969 L CB -0.900 41.132 42.059 -0.046 0.000 0.896 969 L HN 0.472 nan 8.230 nan 0.000 0.433 970 D N -0.381 119.987 120.400 -0.053 0.000 2.144 970 D HA -0.141 4.506 4.640 0.012 0.000 0.200 970 D C 2.088 178.389 176.300 0.002 0.000 0.978 970 D CA 0.982 54.968 54.000 -0.023 0.000 0.833 970 D CB -0.714 40.079 40.800 -0.012 0.000 0.961 970 D HN 0.173 nan 8.370 nan 0.000 0.470 971 V N 0.661 120.550 119.914 -0.042 0.000 2.453 971 V HA -0.142 3.986 4.120 0.012 0.000 0.247 971 V C 2.717 178.949 176.094 0.230 0.000 1.048 971 V CA 0.964 63.286 62.300 0.037 0.000 1.049 971 V CB -0.453 31.189 31.823 -0.302 0.000 0.672 971 V HN 0.199 nan 8.190 nan 0.000 0.457 972 L N -0.356 120.919 121.223 0.087 0.000 2.056 972 L HA -0.186 4.161 4.340 0.012 0.000 0.207 972 L C 2.542 179.432 176.870 0.034 0.000 1.078 972 L CA 1.782 56.715 54.840 0.154 0.000 0.749 972 L CB -0.528 41.558 42.059 0.045 0.000 0.901 972 L HN 0.271 nan 8.230 nan 0.000 0.433 973 K N 0.200 120.599 120.400 -0.002 0.000 2.103 973 K HA -0.180 4.147 4.320 0.012 0.000 0.204 973 K C 2.065 178.632 176.600 -0.055 0.000 1.052 973 K CA 1.050 57.312 56.287 -0.041 0.000 0.945 973 K CB 0.017 32.497 32.500 -0.034 0.000 0.722 973 K HN 0.051 nan 8.250 nan 0.000 0.443 974 I N 0.856 121.420 120.570 -0.009 0.000 2.394 974 I HA -0.092 4.085 4.170 0.012 0.000 0.251 974 I C 1.876 177.881 176.117 -0.187 0.000 1.136 974 I CA 1.331 62.633 61.300 0.003 0.000 1.425 974 I CB -0.555 37.499 38.000 0.091 0.000 1.079 974 I HN 0.246 nan 8.210 nan 0.000 0.425 975 G N -0.325 108.193 108.800 -0.470 0.000 2.446 975 G HA2 -0.333 3.634 3.960 0.012 0.000 0.217 975 G HA3 -0.333 3.634 3.960 0.012 0.000 0.217 975 G C 1.593 175.906 174.900 -0.979 0.000 1.168 975 G CA 0.949 45.062 45.100 -1.645 0.000 0.771 975 G HN 0.530 nan 8.290 nan 0.000 0.551 976 E N -0.178 119.691 120.200 -0.553 0.000 2.051 976 E HA -0.264 4.093 4.350 0.012 0.000 0.192 976 E C 2.161 178.626 176.600 -0.226 0.000 0.991 976 E CA 1.327 57.523 56.400 -0.339 0.000 0.799 976 E CB -0.286 29.299 29.700 -0.191 0.000 0.748 976 E HN 0.580 nan 8.360 nan 0.000 0.449 977 H N 0.265 119.196 119.070 -0.232 0.000 2.319 977 H HA -0.124 4.440 4.556 0.013 0.000 0.299 977 H C 2.071 177.302 175.328 -0.161 0.000 1.092 977 H CA 2.480 58.432 56.048 -0.159 0.000 1.302 977 H CB -0.195 29.500 29.762 -0.112 0.000 1.373 977 H HN 0.166 nan 8.280 nan 0.000 0.497 978 M N -0.491 118.926 119.600 -0.306 0.000 2.159 978 M HA -0.168 4.320 4.480 0.012 0.000 0.263 978 M C 2.394 178.525 176.300 -0.282 0.000 1.063 978 M CA 1.802 56.922 55.300 -0.300 0.000 1.110 978 M CB -0.098 32.398 32.600 -0.174 0.000 1.374 978 M HN 0.286 nan 8.290 nan 0.000 0.411 979 Q N 0.398 120.007 119.800 -0.318 0.000 2.170 979 Q HA -0.145 4.202 4.340 0.012 0.000 0.203 979 Q C 1.943 177.825 176.000 -0.198 0.000 0.976 979 Q CA 2.278 57.930 55.803 -0.253 0.000 0.858 979 Q CB -0.445 28.113 28.738 -0.299 0.000 0.907 979 Q HN 0.618 nan 8.270 nan 0.000 0.433 980 T N -2.477 111.945 114.554 -0.220 0.000 3.035 980 T HA -0.003 4.355 4.350 0.012 0.000 0.268 980 T C 1.143 175.744 174.700 -0.164 0.000 1.109 980 T CA 0.655 62.653 62.100 -0.170 0.000 1.119 980 T CB 0.026 68.802 68.868 -0.152 0.000 0.900 980 T HN 0.096 nan 8.240 nan 0.000 0.503 981 K N 1.022 121.299 120.400 -0.205 0.000 2.372 981 K HA 0.321 4.649 4.320 0.012 0.000 0.200 981 K C 0.319 176.862 176.600 -0.096 0.000 1.022 981 K CA -0.048 56.147 56.287 -0.152 0.000 1.125 981 K CB 0.864 33.247 32.500 -0.195 0.000 0.855 981 K HN 0.318 nan 8.250 nan 0.000 0.524 982 S N 1.279 116.924 115.700 -0.091 0.000 2.519 982 S HA 0.197 4.674 4.470 0.012 0.000 0.309 982 S C 0.333 174.911 174.600 -0.038 0.000 1.100 982 S CA -0.631 57.538 58.200 -0.051 0.000 1.059 982 S CB 1.181 64.353 63.200 -0.046 0.000 1.008 982 S HN 0.030 nan 8.310 nan 0.000 0.478 983 D N 3.072 123.463 120.400 -0.015 0.000 2.097 983 D HA -0.034 4.614 4.640 0.012 0.000 0.197 983 D C 0.216 176.519 176.300 0.005 0.000 0.984 983 D CA 1.185 55.182 54.000 -0.006 0.000 0.826 983 D CB 0.074 40.876 40.800 0.004 0.000 0.973 983 D HN 0.718 nan 8.370 nan 0.000 0.460 984 E N 1.245 121.459 120.200 0.024 0.000 2.366 984 E HA 0.113 4.471 4.350 0.012 0.000 0.266 984 E C 0.383 177.000 176.600 0.028 0.000 1.051 984 E CA -0.533 55.897 56.400 0.049 0.000 0.884 984 E CB 1.057 30.808 29.700 0.085 0.000 1.006 984 E HN -0.211 nan 8.360 nan 0.000 0.417 985 K N 2.824 123.242 120.400 0.030 0.000 2.416 985 K HA 0.098 4.425 4.320 0.012 0.000 0.283 985 K C -0.588 175.953 176.600 -0.098 0.000 1.037 985 K CA 0.114 56.348 56.287 -0.089 0.000 0.995 985 K CB 0.122 32.547 32.500 -0.126 0.000 0.938 985 K HN 0.471 nan 8.250 nan 0.000 0.475 986 L N 4.979 126.121 121.223 -0.136 0.000 2.350 986 L HA 0.364 4.711 4.340 0.012 0.000 0.275 986 L C -0.018 176.820 176.870 -0.053 0.000 1.099 986 L CA -0.531 54.346 54.840 0.062 0.000 0.808 986 L CB 0.391 42.551 42.059 0.168 0.000 1.149 986 L HN 0.409 nan 8.230 nan 0.000 0.442 987 F N 1.965 122.103 119.950 0.313 0.000 2.546 987 F HA 0.414 4.947 4.527 0.010 0.000 0.320 987 F C -0.108 175.679 175.800 -0.023 0.000 1.076 987 F CA -0.833 57.285 58.000 0.196 0.000 0.928 987 F CB 1.812 40.859 39.000 0.078 0.000 1.189 987 F HN 0.172 nan 8.300 nan 0.000 0.465 988 L N 4.495 125.576 121.223 -0.237 0.000 2.319 988 L HA 0.643 4.990 4.340 0.012 0.000 0.280 988 L C -0.560 176.129 176.870 -0.301 0.000 1.099 988 L CA -0.408 53.988 54.840 -0.741 0.000 0.828 988 L CB 0.594 41.979 42.059 -1.122 0.000 1.150 988 L HN 0.414 nan 8.230 nan 0.000 0.442 989 V N 3.625 123.357 119.914 -0.304 0.000 2.769 989 V HA 0.636 4.763 4.120 0.012 0.000 0.312 989 V C -0.881 174.910 176.094 -0.504 0.000 1.061 989 V CA -1.015 61.046 62.300 -0.398 0.000 0.931 989 V CB 1.802 33.291 31.823 -0.555 0.000 1.010 989 V HN 0.729 nan 8.190 nan 0.000 0.433 990 L N 4.107 124.898 121.223 -0.719 0.000 2.294 990 L HA 0.672 5.019 4.340 0.012 0.000 0.283 990 L C -0.641 175.700 176.870 -0.881 0.000 1.015 990 L CA -0.295 53.943 54.840 -1.002 0.000 0.831 990 L CB 0.526 41.838 42.059 -1.246 0.000 1.217 990 L HN 0.657 nan 8.230 nan 0.000 0.420 991 F N 4.190 123.818 119.950 -0.538 0.000 2.450 991 F HA 0.175 4.710 4.527 0.013 0.000 0.339 991 F C 0.661 176.240 175.800 -0.369 0.000 1.146 991 F CA 0.439 58.255 58.000 -0.308 0.000 1.267 991 F CB 0.378 39.268 39.000 -0.184 0.000 1.178 991 F HN 0.385 nan 8.300 nan 0.000 0.585 992 F N 0.922 120.980 119.950 0.180 0.000 2.777 992 F HA 0.088 4.622 4.527 0.011 0.000 0.291 992 F C 0.741 176.667 175.800 0.210 0.000 1.187 992 F CA -0.721 57.319 58.000 0.065 0.000 1.406 992 F CB -0.970 37.995 39.000 -0.059 0.000 0.982 992 F HN 0.320 nan 8.300 nan 0.000 0.509 993 D N -1.504 119.107 120.400 0.352 0.000 2.383 993 D HA 0.019 4.666 4.640 0.012 0.000 0.248 993 D C 0.711 177.064 176.300 0.089 0.000 1.170 993 D CA -0.313 53.819 54.000 0.221 0.000 0.977 993 D CB 0.483 41.194 40.800 -0.147 0.000 1.120 993 D HN 0.084 nan 8.370 nan 0.000 0.481 994 N N -0.408 118.328 118.700 0.060 0.000 2.104 994 N HA -0.152 4.596 4.740 0.012 0.000 0.190 994 N C 1.282 176.788 175.510 -0.006 0.000 1.024 994 N CA 1.216 54.285 53.050 0.031 0.000 0.853 994 N CB -0.007 38.497 38.487 0.029 0.000 1.008 994 N HN 0.412 nan 8.380 nan 0.000 0.424 995 K N 0.612 120.989 120.400 -0.039 0.000 2.486 995 K HA 0.127 4.454 4.320 0.012 0.000 0.194 995 K C -0.379 176.180 176.600 -0.069 0.000 1.033 995 K CA 0.101 56.360 56.287 -0.046 0.000 1.004 995 K CB 0.230 32.695 32.500 -0.058 0.000 0.798 995 K HN 0.155 nan 8.250 nan 0.000 0.495 996 R N 1.535 121.972 120.500 -0.104 0.000 2.974 996 R HA -0.112 4.235 4.340 0.012 0.000 0.258 996 R C -0.904 175.228 176.300 -0.279 0.000 0.892 996 R CA 0.070 56.041 56.100 -0.215 0.000 0.664 996 R CB -2.052 28.116 30.300 -0.220 0.000 1.478 996 R HN 0.072 nan 8.270 nan 0.000 0.498 997 S N 0.465 116.046 115.700 -0.198 0.000 2.610 997 S HA 0.481 4.959 4.470 0.012 0.000 0.273 997 S C -0.082 174.460 174.600 -0.096 0.000 1.274 997 S CA -0.561 57.584 58.200 -0.093 0.000 1.023 997 S CB 0.690 63.823 63.200 -0.112 0.000 0.962 997 S HN 0.334 nan 8.310 nan 0.000 0.523 998 W N 1.109 122.446 121.300 0.061 0.000 2.551 998 W HA 0.669 5.336 4.660 0.011 0.000 0.330 998 W C 0.228 176.798 176.519 0.084 0.000 1.063 998 W CA -0.383 56.963 57.345 0.002 0.000 1.222 998 W CB 1.101 30.520 29.460 -0.068 0.000 1.349 998 W HN 0.434 nan 8.180 nan 0.000 0.536 999 Q N 1.171 121.128 119.800 0.262 0.000 2.462 999 Q HA 0.441 4.788 4.340 0.012 0.000 0.285 999 Q C -2.046 174.004 176.000 0.082 0.000 1.035 999 Q CA -0.966 54.998 55.803 0.267 0.000 0.799 999 Q CB 1.418 30.412 28.738 0.427 0.000 1.452 999 Q HN 0.454 nan 8.270 nan 0.000 0.404 1000 W N 3.129 124.533 121.300 0.173 0.000 2.429 1000 W HA 0.740 5.407 4.660 0.010 0.000 0.314 1000 W C -0.774 175.828 176.519 0.137 0.000 1.062 1000 W CA -0.257 57.166 57.345 0.130 0.000 1.211 1000 W CB 0.934 30.441 29.460 0.078 0.000 1.305 1000 W HN 0.399 nan 8.180 nan 0.000 0.476 1001 L N 5.633 127.064 121.223 0.347 0.000 2.409 1001 L HA 0.556 4.904 4.340 0.012 0.000 0.262 1001 L C -2.164 174.890 176.870 0.306 0.000 0.992 1001 L CA -2.387 52.621 54.840 0.279 0.000 0.817 1001 L CB 2.833 45.031 42.059 0.231 0.000 1.350 1001 L HN 0.080 nan 8.230 nan 0.000 0.411 1002 P HA 0.180 nan 4.420 nan 0.000 0.276 1002 P C -0.368 177.086 177.300 0.255 0.000 1.244 1002 P CA -0.492 62.779 63.100 0.284 0.000 0.801 1002 P CB 1.122 32.937 31.700 0.192 0.000 1.006 1003 K N 0.354 120.908 120.400 0.257 0.000 2.280 1003 K HA -0.066 4.261 4.320 0.012 0.000 0.202 1003 K C 1.829 178.483 176.600 0.090 0.000 1.047 1003 K CA 1.612 57.958 56.287 0.098 0.000 0.942 1003 K CB -0.370 32.115 32.500 -0.025 0.000 0.739 1003 K HN 0.514 nan 8.250 nan 0.000 0.457 1004 S N 0.660 116.427 115.700 0.111 0.000 2.547 1004 S HA -0.013 4.464 4.470 0.012 0.000 0.235 1004 S C 1.189 175.850 174.600 0.101 0.000 0.980 1004 S CA 0.722 58.978 58.200 0.093 0.000 0.941 1004 S CB 0.080 63.333 63.200 0.088 0.000 0.763 1004 S HN 0.086 nan 8.310 nan 0.000 0.532 1005 K N 0.648 121.121 120.400 0.123 0.000 2.498 1005 K HA 0.432 4.759 4.320 0.012 0.000 0.207 1005 K C -0.392 176.300 176.600 0.153 0.000 1.033 1005 K CA 0.152 56.523 56.287 0.140 0.000 1.138 1005 K CB 0.255 32.853 32.500 0.163 0.000 0.860 1005 K HN 0.501 nan 8.250 nan 0.000 0.490 1006 M N 0.768 120.444 119.600 0.126 0.000 2.393 1006 M HA 0.333 4.820 4.480 0.012 0.000 0.299 1006 M C -0.882 175.492 176.300 0.123 0.000 1.103 1006 M CA -0.902 54.473 55.300 0.126 0.000 0.910 1006 M CB 2.825 35.465 32.600 0.066 0.000 1.659 1006 M HN -0.354 nan 8.290 nan 0.000 0.445 1007 V N 3.605 123.629 119.914 0.183 0.000 2.604 1007 V HA 0.507 4.634 4.120 0.012 0.000 0.305 1007 V C -2.212 174.009 176.094 0.211 0.000 1.043 1007 V CA -1.772 60.637 62.300 0.182 0.000 0.888 1007 V CB 1.989 33.925 31.823 0.187 0.000 0.995 1007 V HN 0.640 nan 8.190 nan 0.000 0.429 1008 P HA 0.064 nan 4.420 nan 0.000 0.264 1008 P C -0.683 176.743 177.300 0.211 0.000 1.183 1008 P CA 0.241 63.413 63.100 0.119 0.000 0.763 1008 P CB 0.855 32.602 31.700 0.078 0.000 0.807 1009 L N 1.800 123.083 121.223 0.100 0.000 2.334 1009 L HA 0.628 4.975 4.340 0.012 0.000 0.276 1009 L C 0.988 177.906 176.870 0.079 0.000 1.014 1009 L CA 0.177 55.065 54.840 0.081 0.000 0.815 1009 L CB 1.213 43.034 42.059 -0.396 0.000 1.268 1009 L HN 0.700 nan 8.230 nan 0.000 0.428 1010 G N 3.826 112.757 108.800 0.218 0.000 2.141 1010 G HA2 -0.287 3.680 3.960 0.012 0.000 0.242 1010 G HA3 -0.287 3.680 3.960 0.012 0.000 0.242 1010 G C 0.235 175.197 174.900 0.103 0.000 0.982 1010 G CA 0.496 45.677 45.100 0.134 0.000 0.662 1010 G HN 0.549 nan 8.290 nan 0.000 0.527 1011 I N 0.407 121.053 120.570 0.126 0.000 3.526 1011 I HA 0.382 4.559 4.170 0.012 0.000 0.294 1011 I C 0.600 176.762 176.117 0.075 0.000 1.229 1011 I CA 0.780 62.127 61.300 0.079 0.000 1.408 1011 I CB 0.762 38.803 38.000 0.068 0.000 1.127 1011 I HN 0.299 nan 8.210 nan 0.000 0.439 1012 D N -1.384 119.076 120.400 0.100 0.000 2.927 1012 D HA 0.097 4.745 4.640 0.012 0.000 0.219 1012 D C 0.558 176.903 176.300 0.075 0.000 1.248 1012 D CA -0.314 53.727 54.000 0.069 0.000 0.861 1012 D CB 1.208 42.035 40.800 0.045 0.000 1.677 1012 D HN 0.057 nan 8.370 nan 0.000 0.511 1013 E N 1.312 121.543 120.200 0.051 0.000 2.077 1013 E HA -0.165 4.192 4.350 0.012 0.000 0.193 1013 E C 0.996 177.589 176.600 -0.012 0.000 0.989 1013 E CA 1.654 58.074 56.400 0.033 0.000 0.800 1013 E CB 0.240 29.954 29.700 0.025 0.000 0.746 1013 E HN 0.580 nan 8.360 nan 0.000 0.452 1014 T N 1.102 115.645 114.554 -0.018 0.000 2.746 1014 T HA -0.124 4.233 4.350 0.012 0.000 0.267 1014 T C 1.867 176.523 174.700 -0.073 0.000 1.039 1014 T CA 1.296 63.369 62.100 -0.045 0.000 1.142 1014 T CB -0.170 68.678 68.868 -0.034 0.000 0.866 1014 T HN 0.189 nan 8.240 nan 0.000 0.444 1015 I N 1.229 121.769 120.570 -0.051 0.000 2.179 1015 I HA -0.178 3.999 4.170 0.012 0.000 0.242 1015 I C 2.349 178.364 176.117 -0.170 0.000 1.088 1015 I CA 1.197 62.444 61.300 -0.087 0.000 1.357 1015 I CB -0.375 37.618 38.000 -0.011 0.000 1.051 1015 I HN 0.138 nan 8.210 nan 0.000 0.409 1016 D N 0.990 121.358 120.400 -0.054 0.000 2.084 1016 D HA -0.159 4.489 4.640 0.012 0.000 0.194 1016 D C 2.193 178.311 176.300 -0.303 0.000 0.990 1016 D CA 1.089 55.052 54.000 -0.062 0.000 0.826 1016 D CB -0.252 40.590 40.800 0.070 0.000 0.971 1016 D HN 0.119 nan 8.370 nan 0.000 0.453 1017 K N 0.498 120.755 120.400 -0.238 0.000 2.063 1017 K HA -0.135 4.193 4.320 0.012 0.000 0.208 1017 K C 2.186 178.638 176.600 -0.246 0.000 1.048 1017 K CA 0.322 56.471 56.287 -0.229 0.000 0.928 1017 K CB -0.688 31.725 32.500 -0.146 0.000 0.713 1017 K HN 0.169 nan 8.250 nan 0.000 0.442 1018 L N 1.836 122.911 121.223 -0.247 0.000 2.017 1018 L HA -0.181 4.166 4.340 0.012 0.000 0.208 1018 L C 2.020 178.678 176.870 -0.353 0.000 1.073 1018 L CA 1.873 56.566 54.840 -0.246 0.000 0.745 1018 L CB -0.371 41.567 42.059 -0.202 0.000 0.894 1018 L HN -0.045 nan 8.230 nan 0.000 0.432 1019 K N -0.439 119.605 120.400 -0.593 0.000 2.020 1019 K HA -0.195 4.132 4.320 0.012 0.000 0.212 1019 K C 2.143 178.341 176.600 -0.671 0.000 1.050 1019 K CA 2.226 57.966 56.287 -0.911 0.000 0.929 1019 K CB -0.725 30.466 32.500 -2.182 0.000 0.714 1019 K HN 0.434 nan 8.250 nan 0.000 0.443 1020 M N -0.036 119.227 119.600 -0.562 0.000 2.346 1020 M HA -0.095 4.392 4.480 0.012 0.000 0.263 1020 M C 1.645 177.851 176.300 -0.157 0.000 1.064 1020 M CA 1.060 56.213 55.300 -0.246 0.000 1.083 1020 M CB -0.091 32.384 32.600 -0.208 0.000 1.399 1020 M HN 0.024 nan 8.290 nan 0.000 0.435 1021 M N -0.947 118.544 119.600 -0.181 0.000 2.595 1021 M HA -0.021 4.466 4.480 0.012 0.000 0.248 1021 M C 1.473 177.719 176.300 -0.090 0.000 1.119 1021 M CA 0.978 56.209 55.300 -0.115 0.000 1.079 1021 M CB -0.829 31.705 32.600 -0.111 0.000 1.472 1021 M HN 0.270 nan 8.290 nan 0.000 0.501 1022 E N 0.386 120.520 120.200 -0.108 0.000 2.085 1022 E HA -0.059 4.298 4.350 0.012 0.000 0.194 1022 E C 0.998 177.589 176.600 -0.014 0.000 0.994 1022 E CA 0.529 56.890 56.400 -0.064 0.000 0.801 1022 E CB -0.128 29.534 29.700 -0.064 0.000 0.743 1022 E HN 0.511 nan 8.360 nan 0.000 0.453 1023 G N 0.532 109.338 108.800 0.010 0.000 2.287 1023 G HA2 -0.211 3.756 3.960 0.012 0.000 0.235 1023 G HA3 -0.211 3.756 3.960 0.012 0.000 0.235 1023 G C 0.360 175.272 174.900 0.020 0.000 1.258 1023 G CA -0.097 45.026 45.100 0.039 0.000 0.884 1023 G HN 0.181 nan 8.290 nan 0.000 0.518 1024 R N 1.226 121.741 120.500 0.025 0.000 2.189 1024 R HA -0.036 4.312 4.340 0.012 0.000 0.218 1024 R C 0.602 176.909 176.300 0.012 0.000 1.074 1024 R CA 1.297 57.405 56.100 0.012 0.000 0.991 1024 R CB -0.006 30.301 30.300 0.012 0.000 0.883 1024 R HN 0.825 nan 8.270 nan 0.000 0.457 1025 N N -2.915 115.798 118.700 0.020 0.000 2.902 1025 N HA -0.024 4.723 4.740 0.012 0.000 0.268 1025 N C 0.236 175.759 175.510 0.021 0.000 1.450 1025 N CA -0.201 52.858 53.050 0.017 0.000 0.819 1025 N CB 0.739 39.236 38.487 0.017 0.000 1.540 1025 N HN -0.172 nan 8.380 nan 0.000 0.545 1026 S N -0.816 114.895 115.700 0.018 0.000 2.402 1026 S HA -0.108 4.369 4.470 0.012 0.000 0.229 1026 S C 1.312 175.930 174.600 0.030 0.000 1.021 1026 S CA 1.327 59.539 58.200 0.019 0.000 0.974 1026 S CB -0.821 62.387 63.200 0.014 0.000 0.800 1026 S HN 0.492 nan 8.310 nan 0.000 0.484 1027 S N 2.005 117.725 115.700 0.033 0.000 2.368 1027 S HA 0.132 4.609 4.470 0.012 0.000 0.224 1027 S C 1.759 176.396 174.600 0.061 0.000 1.029 1027 S CA 1.311 59.537 58.200 0.043 0.000 0.988 1027 S CB -0.491 62.733 63.200 0.040 0.000 0.838 1027 S HN 0.534 nan 8.310 nan 0.000 0.462 1028 I N 1.230 121.839 120.570 0.065 0.000 2.252 1028 I HA -0.160 4.017 4.170 0.012 0.000 0.245 1028 I C 2.670 178.847 176.117 0.100 0.000 1.102 1028 I CA 1.098 62.455 61.300 0.095 0.000 1.385 1028 I CB -0.243 37.812 38.000 0.093 0.000 1.064 1028 I HN 0.154 nan 8.210 nan 0.000 0.414 1029 R N 0.868 121.408 120.500 0.066 0.000 2.081 1029 R HA -0.150 4.197 4.340 0.012 0.000 0.235 1029 R C 2.302 178.636 176.300 0.057 0.000 1.131 1029 R CA 1.266 57.398 56.100 0.053 0.000 0.960 1029 R CB -0.249 30.064 30.300 0.022 0.000 0.856 1029 R HN 0.361 nan 8.270 nan 0.000 0.436 1030 K N 0.367 120.800 120.400 0.054 0.000 2.032 1030 K HA -0.119 4.208 4.320 0.012 0.000 0.209 1030 K C 2.183 178.827 176.600 0.073 0.000 1.048 1030 K CA 1.502 57.822 56.287 0.054 0.000 0.927 1030 K CB -0.197 32.330 32.500 0.045 0.000 0.712 1030 K HN 0.142 nan 8.250 nan 0.000 0.441 1031 A N 1.099 123.977 122.820 0.096 0.000 1.933 1031 A HA -0.112 4.215 4.320 0.012 0.000 0.218 1031 A C 2.391 180.060 177.584 0.142 0.000 1.175 1031 A CA 1.345 53.463 52.037 0.134 0.000 0.628 1031 A CB -0.585 18.515 19.000 0.167 0.000 0.814 1031 A HN 0.078 nan 8.150 nan 0.000 0.444 1032 V N -0.006 119.984 119.914 0.128 0.000 2.358 1032 V HA -0.230 3.897 4.120 0.012 0.000 0.246 1032 V C 2.637 178.753 176.094 0.037 0.000 1.047 1032 V CA 2.204 64.520 62.300 0.026 0.000 1.035 1032 V CB -0.780 31.121 31.823 0.129 0.000 0.658 1032 V HN 0.698 nan 8.190 nan 0.000 0.452 1033 R N 0.093 120.641 120.500 0.080 0.000 2.081 1033 R HA -0.132 4.215 4.340 0.012 0.000 0.235 1033 R C 2.259 178.628 176.300 0.114 0.000 1.131 1033 R CA 1.768 57.933 56.100 0.108 0.000 0.960 1033 R CB -0.334 30.008 30.300 0.069 0.000 0.856 1033 R HN 0.458 nan 8.270 nan 0.000 0.436 1034 I N 0.891 121.502 120.570 0.068 0.000 2.163 1034 I HA -0.273 3.904 4.170 0.012 0.000 0.243 1034 I C 2.576 178.695 176.117 0.003 0.000 1.085 1034 I CA 1.444 62.771 61.300 0.045 0.000 1.347 1034 I CB -0.409 37.624 38.000 0.054 0.000 1.044 1034 I HN 0.328 nan 8.210 nan 0.000 0.408 1035 A N 0.504 123.309 122.820 -0.025 0.000 1.933 1035 A HA -0.255 4.072 4.320 0.012 0.000 0.218 1035 A C 2.235 179.671 177.584 -0.246 0.000 1.175 1035 A CA 1.416 53.388 52.037 -0.108 0.000 0.628 1035 A CB -0.963 17.860 19.000 -0.295 0.000 0.814 1035 A HN 0.489 nan 8.150 nan 0.000 0.444 1036 F N 1.373 121.126 119.950 -0.327 0.000 2.102 1036 F HA -0.207 4.327 4.527 0.011 0.000 0.298 1036 F C 1.735 177.345 175.800 -0.317 0.000 1.105 1036 F CA 2.166 59.945 58.000 -0.370 0.000 1.239 1036 F CB -0.233 38.674 39.000 -0.155 0.000 0.991 1036 F HN 0.224 nan 8.300 nan 0.000 0.474 1037 D N 0.343 120.622 120.400 -0.203 0.000 2.123 1037 D HA -0.169 4.479 4.640 0.012 0.000 0.196 1037 D C 2.386 178.470 176.300 -0.360 0.000 0.992 1037 D CA 1.351 55.187 54.000 -0.274 0.000 0.833 1037 D CB -0.353 40.410 40.800 -0.062 0.000 0.954 1037 D HN 0.381 nan 8.370 nan 0.000 0.455 1038 R N 0.644 120.946 120.500 -0.330 0.000 2.073 1038 R HA -0.045 4.302 4.340 0.012 0.000 0.234 1038 R C 2.336 178.184 176.300 -0.754 0.000 1.134 1038 R CA 1.318 57.200 56.100 -0.363 0.000 0.952 1038 R CB -0.329 29.867 30.300 -0.174 0.000 0.850 1038 R HN 0.104 nan 8.270 nan 0.000 0.433 1039 A N 1.108 123.180 122.820 -1.247 0.000 1.902 1039 A HA -0.147 4.181 4.320 0.012 0.000 0.217 1039 A C 2.156 179.265 177.584 -0.792 0.000 1.181 1039 A CA 1.272 52.370 52.037 -1.565 0.000 0.623 1039 A CB -0.288 17.846 19.000 -1.442 0.000 0.818 1039 A HN 0.109 nan 8.150 nan 0.000 0.443 1040 M N 0.180 119.308 119.600 -0.788 0.000 2.117 1040 M HA -0.116 4.371 4.480 0.012 0.000 0.262 1040 M C 1.687 177.775 176.300 -0.352 0.000 1.065 1040 M CA 1.211 56.163 55.300 -0.580 0.000 1.114 1040 M CB -1.725 30.453 32.600 -0.703 0.000 1.361 1040 M HN 0.392 nan 8.290 nan 0.000 0.408 1041 N N -0.004 118.507 118.700 -0.316 0.000 2.104 1041 N HA -0.211 4.536 4.740 0.012 0.000 0.190 1041 N C 1.651 177.076 175.510 -0.142 0.000 1.024 1041 N CA 1.594 54.528 53.050 -0.192 0.000 0.853 1041 N CB -0.787 37.612 38.487 -0.147 0.000 1.008 1041 N HN 0.544 nan 8.380 nan 0.000 0.424 1042 H N 0.704 119.635 119.070 -0.231 0.000 2.289 1042 H HA 0.004 4.567 4.556 0.012 0.000 0.296 1042 H C 2.142 177.404 175.328 -0.109 0.000 1.091 1042 H CA 1.644 57.623 56.048 -0.115 0.000 1.274 1042 H CB -0.394 29.349 29.762 -0.032 0.000 1.364 1042 H HN 0.109 nan 8.280 nan 0.000 0.490 1043 L N -0.449 120.702 121.223 -0.120 0.000 2.046 1043 L HA -0.198 4.150 4.340 0.012 0.000 0.208 1043 L C 2.684 179.443 176.870 -0.186 0.000 1.077 1043 L CA 1.435 56.189 54.840 -0.143 0.000 0.747 1043 L CB -0.427 41.557 42.059 -0.125 0.000 0.896 1043 L HN 0.311 nan 8.230 nan 0.000 0.432 1044 S N -0.415 115.178 115.700 -0.177 0.000 2.370 1044 S HA -0.183 4.294 4.470 0.012 0.000 0.226 1044 S C 1.970 176.478 174.600 -0.153 0.000 1.033 1044 S CA 1.238 59.347 58.200 -0.152 0.000 1.011 1044 S CB -0.251 62.870 63.200 -0.131 0.000 0.852 1044 S HN 0.390 nan 8.310 nan 0.000 0.457 1045 R N 0.740 121.134 120.500 -0.176 0.000 2.189 1045 R HA -0.003 4.344 4.340 0.012 0.000 0.218 1045 R C 1.940 178.149 176.300 -0.151 0.000 1.074 1045 R CA 1.229 57.239 56.100 -0.150 0.000 0.991 1045 R CB -0.298 29.916 30.300 -0.144 0.000 0.883 1045 R HN 0.494 nan 8.270 nan 0.000 0.457 1046 V N -3.680 116.107 119.914 -0.212 0.000 3.647 1046 V HA 0.215 4.342 4.120 0.012 0.000 0.279 1046 V C 0.938 176.906 176.094 -0.210 0.000 1.314 1046 V CA 0.295 62.513 62.300 -0.137 0.000 1.125 1046 V CB -1.209 30.517 31.823 -0.162 0.000 0.907 1046 V HN 0.274 nan 8.190 nan 0.000 0.434 1047 H N 0.000 118.924 119.070 -0.244 0.000 2.539 1047 H HA 0.000 4.563 4.556 0.012 0.000 0.296 1047 H CA 0.000 55.849 56.048 -0.332 0.000 1.023 1047 H CB 0.000 29.638 29.762 -0.207 0.000 1.292 1047 H HN 0.000 nan 8.280 nan 0.000 0.496