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 3osm_1_A DATA FIRST_RESID 918 DATA SEQUENCE KPPNSVLLKK FSKGKILELE IHAKIPEKRL YEGLHKLLEG WKQYGLKNLV DATA SEQUENCE FNITNMIITG KLVNDSILFL RSTLFEIMVL PNGDGRSLIK FNKKTGSTKT DATA SEQUENCE LTKLATEIQI ILQKEGVLD 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 918 K HA 0.000 nan 4.320 nan 0.000 0.191 918 K C 0.000 176.578 176.600 -0.037 0.000 0.988 918 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 918 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 919 P HA 0.511 nan 4.420 nan 0.000 0.272 919 P C -2.588 174.689 177.300 -0.038 0.000 1.240 919 P CA -1.183 61.895 63.100 -0.037 0.000 0.791 919 P CB -0.140 31.536 31.700 -0.040 0.000 0.978 920 P HA 0.045 nan 4.420 nan 0.000 0.269 920 P C 0.790 178.068 177.300 -0.036 0.000 1.217 920 P CA -0.000 63.083 63.100 -0.028 0.000 0.783 920 P CB 0.307 31.996 31.700 -0.019 0.000 0.898 921 N N 0.062 118.741 118.700 -0.035 0.000 2.223 921 N HA -0.142 4.600 4.740 0.004 0.000 0.185 921 N C 1.639 177.128 175.510 -0.036 0.000 1.016 921 N CA 1.697 54.721 53.050 -0.043 0.000 0.863 921 N CB -0.776 37.690 38.487 -0.035 0.000 0.983 921 N HN 0.471 nan 8.380 nan 0.000 0.429 922 S N -0.433 115.257 115.700 -0.018 0.000 2.399 922 S HA -0.064 4.408 4.470 0.004 0.000 0.231 922 S C 2.064 176.653 174.600 -0.017 0.000 1.022 922 S CA 0.953 59.149 58.200 -0.007 0.000 0.983 922 S CB -0.635 62.566 63.200 0.002 0.000 0.803 922 S HN 0.055 nan 8.310 nan 0.000 0.480 923 V N 2.094 121.991 119.914 -0.028 0.000 2.323 923 V HA -0.020 4.102 4.120 0.004 0.000 0.244 923 V C 2.537 178.596 176.094 -0.058 0.000 1.041 923 V CA 1.454 63.733 62.300 -0.035 0.000 1.025 923 V CB -0.869 30.934 31.823 -0.033 0.000 0.656 923 V HN 0.440 nan 8.190 nan 0.000 0.451 924 L N -0.478 120.698 121.223 -0.078 0.000 2.079 924 L HA -0.182 4.160 4.340 0.004 0.000 0.210 924 L C 2.340 179.105 176.870 -0.176 0.000 1.081 924 L CA 1.434 56.199 54.840 -0.124 0.000 0.752 924 L CB -0.548 41.430 42.059 -0.135 0.000 0.896 924 L HN 0.306 nan 8.230 nan 0.000 0.433 925 L N -0.428 120.710 121.223 -0.142 0.000 2.362 925 L HA -0.155 4.187 4.340 0.004 0.000 0.219 925 L C 2.433 179.262 176.870 -0.069 0.000 1.134 925 L CA 0.543 55.292 54.840 -0.153 0.000 0.807 925 L CB -0.459 41.596 42.059 -0.007 0.000 0.927 925 L HN 0.192 nan 8.230 nan 0.000 0.447 926 K N 0.253 120.624 120.400 -0.048 0.000 2.281 926 K HA -0.128 4.194 4.320 0.004 0.000 0.203 926 K C 1.803 178.395 176.600 -0.013 0.000 1.046 926 K CA 0.903 57.184 56.287 -0.009 0.000 0.938 926 K CB -0.105 32.385 32.500 -0.017 0.000 0.737 926 K HN 0.252 nan 8.250 nan 0.000 0.458 927 K N 0.005 120.355 120.400 -0.083 0.000 2.365 927 K HA 0.054 4.376 4.320 0.004 0.000 0.199 927 K C 0.876 177.476 176.600 0.000 0.000 1.045 927 K CA 0.117 56.356 56.287 -0.079 0.000 0.962 927 K CB -0.102 32.310 32.500 -0.147 0.000 0.759 927 K HN 0.123 nan 8.250 nan 0.000 0.469 928 F N 1.433 121.378 119.950 -0.008 0.000 2.496 928 F HA -0.046 4.493 4.527 0.020 0.000 0.344 928 F C 1.318 177.118 175.800 0.000 0.000 1.155 928 F CA -0.451 57.549 58.000 -0.000 0.000 1.302 928 F CB 0.672 39.679 39.000 0.012 0.000 1.159 928 F HN -0.154 nan 8.300 nan 0.000 0.595 929 S N 0.833 116.669 115.700 0.227 0.000 2.655 929 S HA 0.353 4.825 4.470 0.004 0.000 0.265 929 S C 0.204 174.843 174.600 0.065 0.000 1.240 929 S CA -0.984 57.276 58.200 0.099 0.000 0.986 929 S CB 0.896 64.128 63.200 0.053 0.000 0.985 929 S HN 0.605 nan 8.310 nan 0.000 0.562 930 K N 0.120 120.542 120.400 0.036 0.000 2.484 930 K HA 0.502 4.824 4.320 0.004 0.000 0.280 930 K C 0.559 177.155 176.600 -0.007 0.000 1.013 930 K CA 0.313 56.611 56.287 0.019 0.000 1.029 930 K CB -0.859 31.650 32.500 0.015 0.000 0.902 930 K HN 1.117 nan 8.250 nan 0.000 0.481 931 G N 0.083 108.870 108.800 -0.021 0.000 2.335 931 G HA2 0.412 4.374 3.960 0.004 0.000 0.291 931 G HA3 0.412 4.374 3.960 0.004 0.000 0.291 931 G C -1.452 173.420 174.900 -0.047 0.000 1.261 931 G CA -0.212 44.863 45.100 -0.043 0.000 0.871 931 G HN 0.769 nan 8.290 nan 0.000 0.491 932 K N 0.602 120.968 120.400 -0.057 0.000 2.425 932 K HA 0.611 4.933 4.320 0.004 0.000 0.259 932 K C -0.538 176.021 176.600 -0.068 0.000 0.978 932 K CA -0.698 55.565 56.287 -0.041 0.000 0.883 932 K CB 0.854 33.344 32.500 -0.018 0.000 1.110 932 K HN 0.381 nan 8.250 nan 0.000 0.436 933 I N 5.915 126.449 120.570 -0.059 0.000 2.452 933 I HA 0.058 4.230 4.170 0.004 0.000 0.287 933 I C 0.453 176.585 176.117 0.025 0.000 1.079 933 I CA -0.426 60.846 61.300 -0.047 0.000 1.387 933 I CB 0.535 38.544 38.000 0.015 0.000 1.404 933 I HN 0.455 nan 8.210 nan 0.000 0.522 934 L N 5.644 126.903 121.223 0.059 0.000 2.483 934 L HA 0.004 4.346 4.340 0.004 0.000 0.276 934 L C 1.598 178.520 176.870 0.086 0.000 1.213 934 L CA 0.099 54.979 54.840 0.066 0.000 0.843 934 L CB 0.469 42.569 42.059 0.068 0.000 1.107 934 L HN 0.599 nan 8.230 nan 0.000 0.487 935 E N 1.559 121.791 120.200 0.054 0.000 2.150 935 E HA -0.094 4.258 4.350 0.004 0.000 0.193 935 E C 0.392 177.036 176.600 0.073 0.000 0.985 935 E CA 0.181 56.617 56.400 0.059 0.000 0.814 935 E CB -0.087 29.633 29.700 0.033 0.000 0.752 935 E HN 0.396 nan 8.360 nan 0.000 0.466 936 L N 2.039 123.294 121.223 0.055 0.000 2.410 936 L HA 0.192 4.534 4.340 0.004 0.000 0.273 936 L C -0.072 176.904 176.870 0.175 0.000 1.144 936 L CA 0.457 55.331 54.840 0.057 0.000 0.863 936 L CB 0.284 42.326 42.059 -0.029 0.000 1.140 936 L HN 0.028 nan 8.230 nan 0.000 0.463 937 E N 5.090 125.405 120.200 0.192 0.000 2.299 937 E HA 0.535 4.887 4.350 0.004 0.000 0.265 937 E C -1.106 175.676 176.600 0.304 0.000 0.911 937 E CA -0.763 55.824 56.400 0.311 0.000 0.789 937 E CB 2.239 32.148 29.700 0.349 0.000 1.246 937 E HN 0.514 nan 8.360 nan 0.000 0.427 938 I N 1.929 122.726 120.570 0.378 0.000 2.389 938 I HA 0.255 4.428 4.170 0.004 0.000 0.288 938 I C -0.409 175.927 176.117 0.365 0.000 0.999 938 I CA -0.503 60.984 61.300 0.312 0.000 1.129 938 I CB 0.985 39.150 38.000 0.275 0.000 1.288 938 I HN 0.335 nan 8.210 nan 0.000 0.444 939 H N 5.111 124.226 119.070 0.074 0.000 2.476 939 H HA 0.685 5.242 4.556 0.001 0.000 0.328 939 H C -0.401 174.953 175.328 0.045 0.000 1.073 939 H CA -0.811 55.269 56.048 0.054 0.000 1.229 939 H CB 2.013 31.802 29.762 0.045 0.000 1.432 939 H HN 0.708 nan 8.280 nan 0.000 0.477 940 A N 1.975 124.860 122.820 0.109 0.000 2.354 940 A HA 0.559 4.881 4.320 0.004 0.000 0.321 940 A C 0.545 178.157 177.584 0.048 0.000 1.125 940 A CA -0.704 51.376 52.037 0.072 0.000 0.799 940 A CB 0.948 19.979 19.000 0.051 0.000 1.293 940 A HN 0.800 nan 8.150 nan 0.000 0.452 941 K N 1.139 121.564 120.400 0.042 0.000 2.684 941 K HA 0.546 4.868 4.320 0.004 0.000 0.215 941 K C 0.006 176.618 176.600 0.020 0.000 1.073 941 K CA 0.607 56.912 56.287 0.030 0.000 1.197 941 K CB -1.095 31.423 32.500 0.031 0.000 0.955 941 K HN 1.049 nan 8.250 nan 0.000 0.473 942 I N -4.300 116.281 120.570 0.017 0.000 2.934 942 I HA 0.694 4.866 4.170 0.004 0.000 0.306 942 I C -3.193 172.929 176.117 0.009 0.000 1.110 942 I CA -3.306 58.002 61.300 0.013 0.000 1.019 942 I CB 2.521 40.530 38.000 0.015 0.000 1.227 942 I HN -0.219 nan 8.210 nan 0.000 0.434 943 P HA 0.060 nan 4.420 nan 0.000 0.269 943 P C 0.427 177.733 177.300 0.010 0.000 1.215 943 P CA -0.111 62.991 63.100 0.003 0.000 0.780 943 P CB 0.503 32.205 31.700 0.003 0.000 0.898 944 E N 2.068 122.270 120.200 0.003 0.000 2.097 944 E HA -0.241 4.111 4.350 0.004 0.000 0.196 944 E C 1.249 177.877 176.600 0.048 0.000 1.000 944 E CA 1.751 58.159 56.400 0.014 0.000 0.804 944 E CB -1.046 28.645 29.700 -0.016 0.000 0.740 944 E HN 0.112 nan 8.360 nan 0.000 0.454 945 K N 0.363 120.781 120.400 0.030 0.000 2.063 945 K HA -0.047 4.275 4.320 0.004 0.000 0.208 945 K C 2.316 178.965 176.600 0.082 0.000 1.048 945 K CA 1.507 57.826 56.287 0.054 0.000 0.928 945 K CB -0.369 32.144 32.500 0.022 0.000 0.713 945 K HN 0.276 nan 8.250 nan 0.000 0.442 946 R N 0.089 120.619 120.500 0.049 0.000 2.090 946 R HA 0.094 4.436 4.340 0.004 0.000 0.228 946 R C 2.307 178.630 176.300 0.039 0.000 1.110 946 R CA 0.849 56.970 56.100 0.035 0.000 0.973 946 R CB -1.009 29.301 30.300 0.017 0.000 0.869 946 R HN 0.240 nan 8.270 nan 0.000 0.440 947 L N 0.072 121.325 121.223 0.051 0.000 2.027 947 L HA -0.152 4.191 4.340 0.004 0.000 0.206 947 L C 2.202 179.106 176.870 0.057 0.000 1.074 947 L CA 1.630 56.497 54.840 0.044 0.000 0.745 947 L CB -0.842 41.244 42.059 0.045 0.000 0.898 947 L HN 0.094 nan 8.230 nan 0.000 0.433 948 Y N 0.680 120.979 120.300 -0.002 0.000 2.181 948 Y HA -0.203 4.348 4.550 0.002 0.000 0.288 948 Y C 2.570 178.491 175.900 0.035 0.000 1.146 948 Y CA 2.763 60.874 58.100 0.017 0.000 1.164 948 Y CB -0.505 37.964 38.460 0.016 0.000 0.982 948 Y HN 0.353 nan 8.280 nan 0.000 0.515 949 E N 0.044 120.307 120.200 0.104 0.000 2.085 949 E HA -0.172 4.180 4.350 0.004 0.000 0.194 949 E C 2.290 178.822 176.600 -0.113 0.000 0.994 949 E CA 1.544 57.949 56.400 0.009 0.000 0.801 949 E CB -1.810 27.905 29.700 0.025 0.000 0.743 949 E HN 0.665 nan 8.360 nan 0.000 0.453 950 G N -0.143 108.603 108.800 -0.090 0.000 2.408 950 G HA2 0.000 3.962 3.960 0.004 0.000 0.217 950 G HA3 0.000 3.962 3.960 0.004 0.000 0.217 950 G C 1.733 176.536 174.900 -0.162 0.000 1.150 950 G CA 0.996 46.029 45.100 -0.111 0.000 0.776 950 G HN 0.426 nan 8.290 nan 0.000 0.542 951 L N 0.082 121.195 121.223 -0.183 0.000 2.046 951 L HA 0.000 4.343 4.340 0.004 0.000 0.208 951 L C 2.461 179.198 176.870 -0.221 0.000 1.077 951 L CA 2.353 57.066 54.840 -0.212 0.000 0.747 951 L CB -0.834 41.104 42.059 -0.201 0.000 0.896 951 L HN 0.524 nan 8.230 nan 0.000 0.432 952 H N -0.693 118.084 119.070 -0.488 0.000 2.290 952 H HA -0.183 4.376 4.556 0.005 0.000 0.298 952 H C 2.179 177.175 175.328 -0.553 0.000 1.087 952 H CA 1.754 57.416 56.048 -0.642 0.000 1.291 952 H CB 0.204 29.515 29.762 -0.752 0.000 1.369 952 H HN 0.263 nan 8.280 nan 0.000 0.492 953 K N 0.091 120.303 120.400 -0.313 0.000 2.032 953 K HA -0.163 4.159 4.320 0.004 0.000 0.209 953 K C 2.320 178.788 176.600 -0.219 0.000 1.048 953 K CA 1.291 57.405 56.287 -0.288 0.000 0.927 953 K CB -0.228 32.132 32.500 -0.234 0.000 0.712 953 K HN 0.206 nan 8.250 nan 0.000 0.441 954 L N 1.472 122.539 121.223 -0.260 0.000 1.994 954 L HA -0.170 4.172 4.340 0.004 0.000 0.208 954 L C 1.975 178.483 176.870 -0.603 0.000 1.071 954 L CA 1.623 56.212 54.840 -0.418 0.000 0.745 954 L CB -0.303 41.464 42.059 -0.486 0.000 0.892 954 L HN 0.127 nan 8.230 nan 0.000 0.431 955 L N -0.813 120.181 121.223 -0.381 0.000 2.217 955 L HA -0.109 4.234 4.340 0.004 0.000 0.211 955 L C 2.471 179.436 176.870 0.157 0.000 1.107 955 L CA 0.942 55.678 54.840 -0.173 0.000 0.783 955 L CB -0.589 41.511 42.059 0.068 0.000 0.919 955 L HN 0.360 nan 8.230 nan 0.000 0.442 956 E N 1.213 121.522 120.200 0.181 0.000 2.118 956 E HA -0.179 4.173 4.350 0.004 0.000 0.195 956 E C 2.071 178.777 176.600 0.177 0.000 0.992 956 E CA 1.543 58.084 56.400 0.235 0.000 0.804 956 E CB -0.353 29.376 29.700 0.049 0.000 0.741 956 E HN 0.303 nan 8.360 nan 0.000 0.458 957 G N -1.037 107.830 108.800 0.112 0.000 2.598 957 G HA2 -0.167 3.795 3.960 0.004 0.000 0.215 957 G HA3 -0.167 3.795 3.960 0.004 0.000 0.215 957 G C 0.455 175.666 174.900 0.518 0.000 1.131 957 G CA 0.477 45.712 45.100 0.223 0.000 0.785 957 G HN 0.251 nan 8.290 nan 0.000 0.539 958 W N 0.409 121.843 121.300 0.222 0.000 3.239 958 W HA 0.362 5.023 4.660 0.001 0.000 0.348 958 W C 2.017 178.673 176.519 0.227 0.000 1.183 958 W CA -0.704 56.840 57.345 0.331 0.000 1.819 958 W CB -0.291 29.337 29.460 0.281 0.000 1.091 958 W HN 0.287 nan 8.180 nan 0.000 0.629 959 K N 1.149 121.752 120.400 0.337 0.000 2.113 959 K HA -0.265 4.057 4.320 0.004 0.000 0.208 959 K C 1.625 178.270 176.600 0.075 0.000 1.047 959 K CA 2.173 58.579 56.287 0.197 0.000 0.928 959 K CB -1.182 31.407 32.500 0.149 0.000 0.716 959 K HN 0.592 nan 8.250 nan 0.000 0.446 960 Q N -1.744 118.005 119.800 -0.084 0.000 2.488 960 Q HA -0.067 4.276 4.340 0.004 0.000 0.211 960 Q C 0.771 176.563 176.000 -0.346 0.000 0.967 960 Q CA 1.140 56.779 55.803 -0.274 0.000 0.926 960 Q CB -0.209 28.271 28.738 -0.430 0.000 0.992 960 Q HN 0.732 nan 8.270 nan 0.000 0.506 961 Y N 0.060 120.402 120.300 0.071 0.000 2.493 961 Y HA 0.411 4.962 4.550 0.003 0.000 0.275 961 Y C 1.215 177.137 175.900 0.038 0.000 1.183 961 Y CA -0.048 58.060 58.100 0.013 0.000 1.258 961 Y CB 0.977 39.389 38.460 -0.080 0.000 1.108 961 Y HN 0.298 nan 8.280 nan 0.000 0.521 962 G N 0.037 108.930 108.800 0.155 0.000 2.154 962 G HA2 -0.212 3.750 3.960 0.004 0.000 0.186 962 G HA3 -0.212 3.750 3.960 0.004 0.000 0.186 962 G C -0.235 174.768 174.900 0.172 0.000 1.000 962 G CA -0.593 44.587 45.100 0.133 0.000 0.664 962 G HN 0.201 nan 8.290 nan 0.000 0.513 963 L N 1.555 122.911 121.223 0.222 0.000 2.295 963 L HA 0.384 4.726 4.340 0.004 0.000 0.288 963 L C 0.653 177.629 176.870 0.176 0.000 1.079 963 L CA -0.175 54.823 54.840 0.263 0.000 0.830 963 L CB 0.664 42.932 42.059 0.348 0.000 1.200 963 L HN 0.079 nan 8.230 nan 0.000 0.438 964 K N 3.286 123.764 120.400 0.130 0.000 2.118 964 K HA 0.329 4.651 4.320 0.004 0.000 0.254 964 K C 0.139 176.733 176.600 -0.010 0.000 0.961 964 K CA -0.903 55.418 56.287 0.056 0.000 0.876 964 K CB 1.029 33.554 32.500 0.043 0.000 1.077 964 K HN 0.445 nan 8.250 nan 0.000 0.440 965 N N 0.881 119.566 118.700 -0.026 0.000 2.735 965 N HA -0.203 4.540 4.740 0.004 0.000 0.248 965 N C -0.771 174.653 175.510 -0.143 0.000 1.083 965 N CA 0.628 53.634 53.050 -0.073 0.000 0.703 965 N CB -1.489 36.945 38.487 -0.088 0.000 1.005 965 N HN 0.521 nan 8.380 nan 0.000 0.550 966 L N 0.329 121.470 121.223 -0.136 0.000 2.455 966 L HA 0.209 4.552 4.340 0.004 0.000 0.272 966 L C 0.641 177.275 176.870 -0.395 0.000 1.174 966 L CA 0.098 54.746 54.840 -0.320 0.000 0.869 966 L CB 0.738 42.619 42.059 -0.297 0.000 1.130 966 L HN -0.128 nan 8.230 nan 0.000 0.474 967 V N 4.075 123.667 119.914 -0.537 0.000 2.577 967 V HA 0.342 4.464 4.120 0.004 0.000 0.303 967 V C -0.669 175.117 176.094 -0.513 0.000 1.042 967 V CA -0.466 61.608 62.300 -0.375 0.000 0.872 967 V CB 1.723 33.430 31.823 -0.193 0.000 0.998 967 V HN 0.351 nan 8.190 nan 0.000 0.423 968 F N 3.377 123.276 119.950 -0.085 0.000 2.293 968 F HA 0.403 4.933 4.527 0.006 0.000 0.370 968 F C 0.733 176.525 175.800 -0.014 0.000 1.090 968 F CA -0.598 57.332 58.000 -0.118 0.000 1.133 968 F CB 0.815 39.494 39.000 -0.534 0.000 1.360 968 F HN 0.456 nan 8.300 nan 0.000 0.489 969 N N 4.346 123.123 118.700 0.128 0.000 2.807 969 N HA 0.150 4.893 4.740 0.004 0.000 0.259 969 N C 1.078 176.565 175.510 -0.039 0.000 1.149 969 N CA 0.193 53.264 53.050 0.036 0.000 1.042 969 N CB 0.024 38.502 38.487 -0.016 0.000 1.367 969 N HN 0.651 nan 8.380 nan 0.000 0.516 970 I N 0.618 121.193 120.570 0.008 0.000 2.286 970 I HA -0.280 3.892 4.170 0.004 0.000 0.248 970 I C 1.784 177.758 176.117 -0.238 0.000 1.115 970 I CA 0.943 62.172 61.300 -0.118 0.000 1.392 970 I CB -0.325 37.736 38.000 0.102 0.000 1.065 970 I HN 0.380 nan 8.210 nan 0.000 0.418 971 T N 0.757 115.235 114.554 -0.126 0.000 2.653 971 T HA -0.237 4.116 4.350 0.004 0.000 0.268 971 T C 1.316 175.915 174.700 -0.169 0.000 1.035 971 T CA 2.075 64.104 62.100 -0.119 0.000 1.154 971 T CB -0.461 68.364 68.868 -0.072 0.000 0.862 971 T HN 0.445 nan 8.240 nan 0.000 0.441 972 N N -0.013 118.571 118.700 -0.193 0.000 2.230 972 N HA 0.364 5.106 4.740 0.004 0.000 0.202 972 N C -0.204 175.131 175.510 -0.292 0.000 1.119 972 N CA -0.178 52.751 53.050 -0.203 0.000 0.851 972 N CB -0.060 38.337 38.487 -0.151 0.000 0.990 972 N HN 0.193 nan 8.380 nan 0.000 0.497 973 M N 0.575 119.871 119.600 -0.508 0.000 2.206 973 M HA -0.232 4.250 4.480 0.004 0.000 0.197 973 M C -1.113 175.007 176.300 -0.300 0.000 0.375 973 M CA 0.866 55.634 55.300 -0.887 0.000 0.410 973 M CB -1.612 30.663 32.600 -0.541 0.000 1.204 973 M HN 0.197 nan 8.290 nan 0.000 0.932 974 I N 0.447 120.948 120.570 -0.114 0.000 2.530 974 I HA 0.594 4.766 4.170 0.004 0.000 0.297 974 I C -0.025 176.242 176.117 0.250 0.000 1.011 974 I CA -0.826 60.531 61.300 0.096 0.000 1.107 974 I CB 2.093 40.092 38.000 -0.002 0.000 1.285 974 I HN 0.160 nan 8.210 nan 0.000 0.436 975 I N 4.337 125.037 120.570 0.215 0.000 2.436 975 I HA 0.354 4.526 4.170 0.004 0.000 0.289 975 I C -0.012 176.100 176.117 -0.009 0.000 1.010 975 I CA -0.410 60.921 61.300 0.053 0.000 1.098 975 I CB 2.112 40.160 38.000 0.079 0.000 1.266 975 I HN 0.555 nan 8.210 nan 0.000 0.434 976 T N 1.836 116.264 114.554 -0.210 0.000 2.918 976 T HA 0.948 5.300 4.350 0.004 0.000 0.286 976 T C -0.161 174.179 174.700 -0.600 0.000 1.026 976 T CA -0.712 61.184 62.100 -0.341 0.000 1.031 976 T CB 2.277 71.005 68.868 -0.234 0.000 1.046 976 T HN 0.925 nan 8.240 nan 0.000 0.479 977 G N 0.517 108.675 108.800 -1.070 0.000 2.428 977 G HA2 0.534 4.496 3.960 0.004 0.000 0.304 977 G HA3 0.534 4.496 3.960 0.004 0.000 0.304 977 G C -2.064 172.254 174.900 -0.970 0.000 1.303 977 G CA -1.000 43.522 45.100 -0.964 0.000 0.825 977 G HN 0.855 nan 8.290 nan 0.000 0.484 978 K N -0.184 120.031 120.400 -0.307 0.000 2.468 978 K HA 0.718 5.040 4.320 0.004 0.000 0.252 978 K C -1.346 175.380 176.600 0.210 0.000 0.932 978 K CA -0.741 55.531 56.287 -0.026 0.000 0.794 978 K CB 1.776 34.251 32.500 -0.041 0.000 1.241 978 K HN 0.441 nan 8.250 nan 0.000 0.428 979 L N 3.567 124.947 121.223 0.262 0.000 2.333 979 L HA 0.662 5.004 4.340 0.004 0.000 0.269 979 L C -0.344 176.600 176.870 0.123 0.000 1.010 979 L CA -1.279 53.684 54.840 0.205 0.000 0.818 979 L CB 1.915 44.097 42.059 0.205 0.000 1.306 979 L HN 0.498 nan 8.230 nan 0.000 0.430 980 V N -1.692 118.277 119.914 0.093 0.000 2.864 980 V HA 0.620 4.742 4.120 0.004 0.000 0.314 980 V C -0.443 175.685 176.094 0.057 0.000 1.073 980 V CA -0.899 61.441 62.300 0.067 0.000 0.956 980 V CB 1.682 33.538 31.823 0.055 0.000 1.023 980 V HN 0.887 nan 8.190 nan 0.000 0.435 981 N N 1.048 119.779 118.700 0.051 0.000 2.328 981 N HA 0.198 4.940 4.740 0.004 0.000 0.277 981 N C 0.128 175.663 175.510 0.042 0.000 1.286 981 N CA -0.078 52.999 53.050 0.045 0.000 0.949 981 N CB 0.096 38.612 38.487 0.048 0.000 1.136 981 N HN 0.726 nan 8.380 nan 0.000 0.550 982 D N -1.467 118.956 120.400 0.039 0.000 2.349 982 D HA 0.019 4.662 4.640 0.004 0.000 0.214 982 D C -0.183 176.141 176.300 0.039 0.000 1.063 982 D CA 0.208 54.229 54.000 0.035 0.000 0.847 982 D CB -0.005 40.811 40.800 0.027 0.000 0.933 982 D HN 0.437 nan 8.370 nan 0.000 0.513 983 S N 0.632 116.364 115.700 0.054 0.000 2.537 983 S HA 0.232 4.704 4.470 0.004 0.000 0.275 983 S C 1.166 175.788 174.600 0.037 0.000 1.272 983 S CA -0.637 57.601 58.200 0.064 0.000 1.050 983 S CB 0.623 63.896 63.200 0.121 0.000 0.961 983 S HN 0.071 nan 8.310 nan 0.000 0.496 984 I N 3.411 123.990 120.570 0.015 0.000 3.783 984 I HA 0.304 4.476 4.170 0.004 0.000 0.310 984 I C 1.243 177.320 176.117 -0.067 0.000 1.274 984 I CA 0.502 61.792 61.300 -0.016 0.000 1.294 984 I CB -0.154 37.837 38.000 -0.016 0.000 1.051 984 I HN 0.525 nan 8.210 nan 0.000 0.435 985 L N -0.094 121.072 121.223 -0.095 0.000 2.286 985 L HA 0.451 4.793 4.340 0.004 0.000 0.203 985 L C -0.005 176.548 176.870 -0.528 0.000 1.068 985 L CA 1.152 55.807 54.840 -0.308 0.000 0.811 985 L CB 0.093 41.957 42.059 -0.326 0.000 0.989 985 L HN 0.072 nan 8.230 nan 0.000 0.467 986 F N 1.198 121.150 119.950 0.005 0.000 2.443 986 F HA 0.528 5.057 4.527 0.002 0.000 0.369 986 F C 0.311 176.115 175.800 0.006 0.000 1.090 986 F CA -0.795 57.208 58.000 0.005 0.000 1.129 986 F CB 0.365 39.367 39.000 0.004 0.000 1.367 986 F HN -0.135 nan 8.300 nan 0.000 0.465 987 L N 2.665 123.957 121.223 0.116 0.000 2.417 987 L HA 0.740 5.082 4.340 0.004 0.000 0.268 987 L C 0.117 177.039 176.870 0.087 0.000 1.158 987 L CA -0.607 54.280 54.840 0.078 0.000 0.819 987 L CB 0.784 42.865 42.059 0.037 0.000 1.112 987 L HN 0.758 nan 8.230 nan 0.000 0.458 988 R N 2.299 122.840 120.500 0.068 0.000 2.521 988 R HA 0.472 4.814 4.340 0.004 0.000 0.295 988 R C -0.673 175.658 176.300 0.052 0.000 1.183 988 R CA -0.238 55.897 56.100 0.058 0.000 0.957 988 R CB 1.131 31.463 30.300 0.054 0.000 1.171 988 R HN 0.915 nan 8.270 nan 0.000 0.494 989 S N 1.726 117.454 115.700 0.046 0.000 2.548 989 S HA 0.146 4.618 4.470 0.004 0.000 0.277 989 S C -0.158 174.477 174.600 0.058 0.000 1.315 989 S CA 0.157 58.386 58.200 0.048 0.000 1.050 989 S CB 1.438 64.656 63.200 0.031 0.000 0.918 989 S HN 0.436 nan 8.310 nan 0.000 0.497 990 T N 4.856 119.462 114.554 0.087 0.000 2.832 990 T HA 0.357 4.709 4.350 0.004 0.000 0.313 990 T C -0.142 174.656 174.700 0.163 0.000 1.035 990 T CA -0.349 61.822 62.100 0.118 0.000 0.950 990 T CB -0.203 68.744 68.868 0.132 0.000 0.984 990 T HN 0.359 nan 8.240 nan 0.000 0.486 991 L N 5.429 126.709 121.223 0.095 0.000 2.289 991 L HA 0.683 5.025 4.340 0.004 0.000 0.285 991 L C -0.271 176.648 176.870 0.081 0.000 1.049 991 L CA -0.938 53.910 54.840 0.014 0.000 0.804 991 L CB 0.537 42.573 42.059 -0.038 0.000 1.195 991 L HN 0.602 nan 8.230 nan 0.000 0.428 992 F N 0.452 120.410 119.950 0.014 0.000 2.620 992 F HA 0.779 5.303 4.527 -0.004 0.000 0.320 992 F C -0.735 175.077 175.800 0.020 0.000 1.069 992 F CA -1.066 56.946 58.000 0.020 0.000 0.953 992 F CB 1.464 40.508 39.000 0.073 0.000 1.322 992 F HN 0.312 nan 8.300 nan 0.000 0.479 993 E N 1.761 122.136 120.200 0.291 0.000 2.272 993 E HA 0.608 4.960 4.350 0.004 0.000 0.269 993 E C -1.412 175.424 176.600 0.394 0.000 0.877 993 E CA -0.762 55.810 56.400 0.287 0.000 0.755 993 E CB 3.178 33.032 29.700 0.257 0.000 1.192 993 E HN 0.585 nan 8.360 nan 0.000 0.422 994 I N 2.915 123.703 120.570 0.363 0.000 2.433 994 I HA 0.433 4.605 4.170 0.004 0.000 0.292 994 I C -0.472 175.748 176.117 0.173 0.000 1.001 994 I CA -0.644 60.733 61.300 0.127 0.000 1.119 994 I CB 1.567 39.555 38.000 -0.020 0.000 1.289 994 I HN 0.384 nan 8.210 nan 0.000 0.438 995 M N 6.355 126.016 119.600 0.102 0.000 2.465 995 M HA 0.601 5.084 4.480 0.004 0.000 0.316 995 M C -1.792 174.473 176.300 -0.058 0.000 1.121 995 M CA -0.688 54.579 55.300 -0.055 0.000 0.934 995 M CB 2.288 34.629 32.600 -0.430 0.000 1.692 995 M HN 0.294 nan 8.290 nan 0.000 0.444 996 V N 5.410 125.311 119.914 -0.022 0.000 2.435 996 V HA 0.555 4.677 4.120 0.004 0.000 0.290 996 V C -0.762 175.291 176.094 -0.068 0.000 1.030 996 V CA -0.573 61.724 62.300 -0.005 0.000 0.881 996 V CB 1.610 33.500 31.823 0.111 0.000 0.983 996 V HN 0.757 nan 8.190 nan 0.000 0.445 997 L N 6.691 127.870 121.223 -0.073 0.000 2.333 997 L HA 0.667 5.009 4.340 0.004 0.000 0.263 997 L C -2.570 174.255 176.870 -0.076 0.000 1.014 997 L CA -1.810 52.977 54.840 -0.087 0.000 0.820 997 L CB 2.210 44.212 42.059 -0.096 0.000 1.352 997 L HN 0.386 nan 8.230 nan 0.000 0.421 998 P HA 0.183 nan 4.420 nan 0.000 0.272 998 P C -0.764 176.492 177.300 -0.074 0.000 1.223 998 P CA -0.065 62.999 63.100 -0.060 0.000 0.784 998 P CB 0.513 32.182 31.700 -0.051 0.000 0.923 999 N N 0.675 119.331 118.700 -0.072 0.000 2.588 999 N HA 0.366 5.108 4.740 0.004 0.000 0.298 999 N C -0.432 175.050 175.510 -0.046 0.000 1.718 999 N CA 0.225 53.223 53.050 -0.087 0.000 0.888 999 N CB 0.045 38.431 38.487 -0.169 0.000 1.389 999 N HN 0.665 nan 8.380 nan 0.000 0.491 1000 G N -0.491 108.291 108.800 -0.031 0.000 2.661 1000 G HA2 -0.198 3.764 3.960 0.004 0.000 0.685 1000 G HA3 -0.198 3.764 3.960 0.004 0.000 0.685 1000 G C -1.192 173.700 174.900 -0.013 0.000 1.298 1000 G CA -0.550 44.540 45.100 -0.016 0.000 0.855 1000 G HN 0.163 nan 8.290 nan 0.000 0.560 1001 D N 0.045 120.441 120.400 -0.007 0.000 2.450 1001 D HA 0.462 5.104 4.640 0.004 0.000 0.247 1001 D C 1.659 177.957 176.300 -0.003 0.000 1.162 1001 D CA 1.687 55.684 54.000 -0.006 0.000 0.879 1001 D CB 0.919 41.717 40.800 -0.003 0.000 1.163 1001 D HN 2.325 nan 8.370 nan 0.000 0.472 1002 G N 1.815 110.613 108.800 -0.004 0.000 2.184 1002 G HA2 -0.327 3.635 3.960 0.004 0.000 0.264 1002 G HA3 -0.327 3.635 3.960 0.004 0.000 0.264 1002 G C 0.329 175.230 174.900 0.000 0.000 0.975 1002 G CA 0.428 45.528 45.100 -0.000 0.000 0.642 1002 G HN 0.674 nan 8.290 nan 0.000 0.536 1003 R N -0.407 120.090 120.500 -0.006 0.000 2.837 1003 R HA 0.773 5.115 4.340 0.004 0.000 0.271 1003 R C -0.191 176.091 176.300 -0.030 0.000 0.993 1003 R CA -0.022 56.072 56.100 -0.010 0.000 0.931 1003 R CB 2.154 32.449 30.300 -0.008 0.000 1.206 1003 R HN 0.563 nan 8.270 nan 0.000 0.474 1004 S N 0.586 116.262 115.700 -0.040 0.000 2.656 1004 S HA 0.774 5.246 4.470 0.004 0.000 0.273 1004 S C -1.383 173.156 174.600 -0.101 0.000 1.168 1004 S CA -1.006 57.157 58.200 -0.061 0.000 0.817 1004 S CB 1.400 64.585 63.200 -0.024 0.000 1.146 1004 S HN 0.467 nan 8.310 nan 0.000 0.475 1005 L N -1.822 119.333 121.223 -0.115 0.000 2.479 1005 L HA 0.840 5.182 4.340 0.004 0.000 0.255 1005 L C -1.488 175.360 176.870 -0.037 0.000 1.026 1005 L CA -1.072 53.696 54.840 -0.119 0.000 0.842 1005 L CB 1.096 42.945 42.059 -0.350 0.000 1.444 1005 L HN 0.797 nan 8.230 nan 0.000 0.409 1006 I N 1.101 121.685 120.570 0.023 0.000 2.406 1006 I HA 0.549 4.722 4.170 0.004 0.000 0.290 1006 I C -0.490 175.612 176.117 -0.026 0.000 0.999 1006 I CA -0.748 60.523 61.300 -0.048 0.000 1.124 1006 I CB 1.704 39.659 38.000 -0.075 0.000 1.289 1006 I HN 0.530 nan 8.210 nan 0.000 0.441 1007 K N 5.595 125.949 120.400 -0.077 0.000 2.203 1007 K HA 0.611 4.933 4.320 0.004 0.000 0.251 1007 K C -1.279 175.264 176.600 -0.094 0.000 0.944 1007 K CA -0.660 55.682 56.287 0.091 0.000 0.829 1007 K CB 2.468 35.137 32.500 0.282 0.000 1.125 1007 K HN 0.320 nan 8.250 nan 0.000 0.430 1008 F N 1.120 121.162 119.950 0.153 0.000 2.467 1008 F HA 0.262 4.787 4.527 -0.004 0.000 0.336 1008 F C 0.449 176.157 175.800 -0.153 0.000 1.123 1008 F CA -0.927 57.098 58.000 0.042 0.000 0.964 1008 F CB 1.514 40.519 39.000 0.007 0.000 1.136 1008 F HN 0.378 nan 8.300 nan 0.000 0.447 1009 N N 3.130 121.697 118.700 -0.222 0.000 2.417 1009 N HA 0.190 4.932 4.740 0.004 0.000 0.274 1009 N C -1.217 174.217 175.510 -0.126 0.000 0.987 1009 N CA -0.681 52.081 53.050 -0.479 0.000 0.912 1009 N CB 1.162 38.846 38.487 -1.338 0.000 1.177 1009 N HN 0.526 nan 8.380 nan 0.000 0.490 1010 K N 3.489 123.853 120.400 -0.060 0.000 2.264 1010 K HA 0.218 4.540 4.320 0.004 0.000 0.277 1010 K C 0.498 177.091 176.600 -0.011 0.000 1.067 1010 K CA -0.298 56.001 56.287 0.020 0.000 0.900 1010 K CB 0.575 33.091 32.500 0.026 0.000 1.124 1010 K HN 0.546 nan 8.250 nan 0.000 0.469 1011 K N 1.009 121.413 120.400 0.006 0.000 2.076 1011 K HA -0.032 4.290 4.320 0.004 0.000 0.204 1011 K C 0.739 177.342 176.600 0.005 0.000 1.051 1011 K CA 1.177 57.459 56.287 -0.008 0.000 0.949 1011 K CB 0.198 32.691 32.500 -0.012 0.000 0.726 1011 K HN 0.750 nan 8.250 nan 0.000 0.443 1012 T N -3.100 111.467 114.554 0.021 0.000 2.868 1012 T HA 0.592 4.945 4.350 0.004 0.000 0.306 1012 T C 0.310 175.032 174.700 0.037 0.000 1.224 1012 T CA -0.272 61.842 62.100 0.023 0.000 1.012 1012 T CB 2.347 71.227 68.868 0.019 0.000 1.221 1012 T HN 0.379 nan 8.240 nan 0.000 0.499 1013 G N 1.182 110.000 108.800 0.030 0.000 2.513 1013 G HA2 0.056 4.018 3.960 0.004 0.000 0.227 1013 G HA3 0.056 4.018 3.960 0.004 0.000 0.227 1013 G C -0.085 174.832 174.900 0.029 0.000 1.176 1013 G CA -0.005 45.116 45.100 0.036 0.000 0.967 1013 G HN 1.853 nan 8.290 nan 0.000 0.587 1014 S N -0.089 115.631 115.700 0.032 0.000 2.429 1014 S HA 0.594 5.066 4.470 0.004 0.000 0.302 1014 S C 1.503 176.108 174.600 0.008 0.000 1.115 1014 S CA 0.827 59.037 58.200 0.017 0.000 1.095 1014 S CB 1.116 64.325 63.200 0.015 0.000 0.987 1014 S HN 0.950 nan 8.310 nan 0.000 0.474 1015 T N 4.979 119.531 114.554 -0.003 0.000 2.788 1015 T HA -0.102 4.250 4.350 0.004 0.000 0.268 1015 T C 1.789 176.467 174.700 -0.037 0.000 1.044 1015 T CA 1.444 63.534 62.100 -0.018 0.000 1.139 1015 T CB -0.197 68.661 68.868 -0.017 0.000 0.867 1015 T HN 0.729 nan 8.240 nan 0.000 0.454 1016 K N 0.478 120.860 120.400 -0.030 0.000 2.057 1016 K HA -0.129 4.193 4.320 0.004 0.000 0.207 1016 K C 2.281 178.851 176.600 -0.050 0.000 1.049 1016 K CA 1.543 57.806 56.287 -0.041 0.000 0.931 1016 K CB -0.231 32.252 32.500 -0.029 0.000 0.714 1016 K HN 0.210 nan 8.250 nan 0.000 0.440 1017 T N 1.698 116.232 114.554 -0.032 0.000 2.746 1017 T HA -0.145 4.207 4.350 0.004 0.000 0.267 1017 T C 1.636 176.299 174.700 -0.061 0.000 1.039 1017 T CA 1.246 63.328 62.100 -0.029 0.000 1.142 1017 T CB -0.184 68.688 68.868 0.006 0.000 0.866 1017 T HN 0.148 nan 8.240 nan 0.000 0.444 1018 L N 1.103 122.286 121.223 -0.067 0.000 2.056 1018 L HA -0.028 4.314 4.340 0.004 0.000 0.207 1018 L C 2.495 179.224 176.870 -0.237 0.000 1.078 1018 L CA 1.812 56.572 54.840 -0.132 0.000 0.749 1018 L CB -1.254 40.767 42.059 -0.064 0.000 0.901 1018 L HN 0.181 nan 8.230 nan 0.000 0.433 1019 T N -0.667 113.769 114.554 -0.198 0.000 2.746 1019 T HA -0.219 4.134 4.350 0.004 0.000 0.267 1019 T C 1.879 176.446 174.700 -0.221 0.000 1.039 1019 T CA 1.588 63.541 62.100 -0.245 0.000 1.142 1019 T CB -0.199 68.577 68.868 -0.153 0.000 0.866 1019 T HN 0.138 nan 8.240 nan 0.000 0.444 1020 K N 1.270 121.581 120.400 -0.149 0.000 2.032 1020 K HA -0.061 4.262 4.320 0.004 0.000 0.209 1020 K C 2.027 178.556 176.600 -0.118 0.000 1.048 1020 K CA 1.117 57.334 56.287 -0.116 0.000 0.927 1020 K CB -0.923 31.527 32.500 -0.083 0.000 0.712 1020 K HN 0.243 nan 8.250 nan 0.000 0.441 1021 L N 0.282 121.424 121.223 -0.135 0.000 2.046 1021 L HA -0.020 4.322 4.340 0.004 0.000 0.208 1021 L C 2.076 178.892 176.870 -0.091 0.000 1.077 1021 L CA 2.175 56.970 54.840 -0.074 0.000 0.747 1021 L CB -1.060 40.920 42.059 -0.133 0.000 0.896 1021 L HN 0.236 nan 8.230 nan 0.000 0.432 1022 A N -0.972 121.628 122.820 -0.367 0.000 1.883 1022 A HA -0.261 4.061 4.320 0.004 0.000 0.217 1022 A C 2.398 179.873 177.584 -0.182 0.000 1.186 1022 A CA 2.634 54.330 52.037 -0.568 0.000 0.624 1022 A CB -1.469 16.794 19.000 -1.228 0.000 0.822 1022 A HN 0.634 nan 8.150 nan 0.000 0.444 1023 T N -1.859 112.603 114.554 -0.154 0.000 2.788 1023 T HA -0.166 4.186 4.350 0.004 0.000 0.268 1023 T C 1.567 176.270 174.700 0.005 0.000 1.044 1023 T CA 1.688 63.749 62.100 -0.064 0.000 1.139 1023 T CB -0.441 68.384 68.868 -0.073 0.000 0.867 1023 T HN 0.630 nan 8.240 nan 0.000 0.454 1024 E N 0.832 121.052 120.200 0.032 0.000 2.106 1024 E HA 0.050 4.402 4.350 0.004 0.000 0.192 1024 E C 2.166 178.939 176.600 0.288 0.000 0.984 1024 E CA 1.085 57.553 56.400 0.113 0.000 0.806 1024 E CB -0.331 29.398 29.700 0.050 0.000 0.750 1024 E HN 0.559 nan 8.360 nan 0.000 0.458 1025 I N 1.047 121.785 120.570 0.280 0.000 2.226 1025 I HA -0.303 3.869 4.170 0.004 0.000 0.245 1025 I C 2.727 178.939 176.117 0.158 0.000 1.100 1025 I CA 1.178 62.612 61.300 0.225 0.000 1.374 1025 I CB -0.178 37.946 38.000 0.207 0.000 1.057 1025 I HN 0.130 nan 8.210 nan 0.000 0.413 1026 Q N 1.163 121.040 119.800 0.128 0.000 2.124 1026 Q HA -0.200 4.142 4.340 0.004 0.000 0.202 1026 Q C 2.351 178.399 176.000 0.080 0.000 0.977 1026 Q CA 1.564 57.425 55.803 0.097 0.000 0.850 1026 Q CB -0.004 28.774 28.738 0.066 0.000 0.901 1026 Q HN 0.513 nan 8.270 nan 0.000 0.429 1027 I N 0.576 121.195 120.570 0.081 0.000 2.163 1027 I HA -0.318 3.854 4.170 0.004 0.000 0.243 1027 I C 2.039 178.205 176.117 0.081 0.000 1.085 1027 I CA 0.848 62.189 61.300 0.067 0.000 1.347 1027 I CB -0.292 37.742 38.000 0.056 0.000 1.044 1027 I HN 0.324 nan 8.210 nan 0.000 0.408 1028 I N 0.476 121.119 120.570 0.121 0.000 2.252 1028 I HA -0.248 3.924 4.170 0.004 0.000 0.245 1028 I C 2.552 178.711 176.117 0.070 0.000 1.102 1028 I CA 1.689 63.057 61.300 0.113 0.000 1.385 1028 I CB -1.094 36.999 38.000 0.155 0.000 1.064 1028 I HN 0.251 nan 8.210 nan 0.000 0.414 1029 L N 0.064 121.327 121.223 0.067 0.000 2.046 1029 L HA -0.260 4.083 4.340 0.004 0.000 0.208 1029 L C 2.696 179.594 176.870 0.047 0.000 1.077 1029 L CA 1.379 56.250 54.840 0.051 0.000 0.747 1029 L CB -0.590 41.505 42.059 0.061 0.000 0.896 1029 L HN 0.304 nan 8.230 nan 0.000 0.432 1030 Q N 0.410 120.240 119.800 0.049 0.000 2.050 1030 Q HA -0.244 4.098 4.340 0.004 0.000 0.202 1030 Q C 2.206 178.226 176.000 0.033 0.000 0.980 1030 Q CA 1.707 57.533 55.803 0.039 0.000 0.840 1030 Q CB 0.088 28.847 28.738 0.035 0.000 0.898 1030 Q HN 0.340 nan 8.270 nan 0.000 0.424 1031 K N -0.085 120.337 120.400 0.036 0.000 2.103 1031 K HA -0.146 4.176 4.320 0.004 0.000 0.207 1031 K C 1.751 178.367 176.600 0.028 0.000 1.048 1031 K CA 1.248 57.554 56.287 0.031 0.000 0.930 1031 K CB 0.085 32.608 32.500 0.037 0.000 0.716 1031 K HN 0.211 nan 8.250 nan 0.000 0.444 1032 E N -0.551 119.667 120.200 0.029 0.000 2.482 1032 E HA -0.023 4.329 4.350 0.004 0.000 0.196 1032 E C 1.053 177.665 176.600 0.020 0.000 1.047 1032 E CA 0.681 57.095 56.400 0.023 0.000 0.869 1032 E CB 0.358 30.070 29.700 0.020 0.000 0.836 1032 E HN 0.510 nan 8.360 nan 0.000 0.520 1033 G N 1.209 110.022 108.800 0.023 0.000 2.143 1033 G HA2 -0.319 3.643 3.960 0.004 0.000 0.248 1033 G HA3 -0.319 3.643 3.960 0.004 0.000 0.248 1033 G C 1.015 175.929 174.900 0.023 0.000 0.991 1033 G CA 0.589 45.701 45.100 0.021 0.000 0.689 1033 G HN 0.355 nan 8.290 nan 0.000 0.522 1034 V N -1.898 118.033 119.914 0.027 0.000 3.647 1034 V HA 0.571 4.694 4.120 0.004 0.000 0.279 1034 V C 1.338 177.456 176.094 0.039 0.000 1.314 1034 V CA 0.040 62.358 62.300 0.029 0.000 1.125 1034 V CB -0.128 31.710 31.823 0.026 0.000 0.907 1034 V HN 0.368 nan 8.190 nan 0.000 0.434 1035 L N 1.558 122.807 121.223 0.044 0.000 2.439 1035 L HA 0.376 4.718 4.340 0.004 0.000 0.269 1035 L C 0.637 177.541 176.870 0.056 0.000 1.179 1035 L CA 0.086 54.961 54.840 0.058 0.000 0.828 1035 L CB 0.386 42.478 42.059 0.055 0.000 1.106 1035 L HN 0.219 nan 8.230 nan 0.000 0.467 1036 D N 0.000 120.447 120.400 0.078 0.000 6.856 1036 D HA 0.000 4.642 4.640 0.004 0.000 0.175 1036 D CA 0.000 54.046 54.000 0.076 0.000 0.868 1036 D CB 0.000 40.871 40.800 0.119 0.000 0.688 1036 D HN 0.000 nan 8.370 nan 0.000 0.683