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 2vo8_1_A DATA FIRST_RESID 939 DATA SEQUENCE TTVGNSTIKV NDEVQVGSAF EAILGIEGLN GDTEVYSAEY LFEYNAEAFI DATA SEQUENCE LNEITSFNDS LFVKSKEVEP GKVRILVASL GNEIEKDSDL VKVNLTPKIS DATA SEQUENCE SELEVLGLTT ALVGAGDGNT HDLELSSKEV KINEEA 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 939 T HA 0.000 nan 4.350 nan 0.000 0.228 939 T C 0.000 174.720 174.700 0.033 0.000 1.109 939 T CA 0.000 62.114 62.100 0.023 0.000 1.349 939 T CB 0.000 68.880 68.868 0.019 0.000 0.612 940 T N -1.176 113.397 114.554 0.031 0.000 2.896 940 T HA 0.696 5.041 4.350 -0.008 0.000 0.297 940 T C 0.794 175.507 174.700 0.021 0.000 1.108 940 T CA -0.082 62.037 62.100 0.033 0.000 1.004 940 T CB 1.734 70.616 68.868 0.023 0.000 1.159 940 T HN 1.722 nan 8.240 nan 0.000 0.499 941 V N -1.932 117.990 119.914 0.014 0.000 3.605 941 V HA 0.744 4.859 4.120 -0.008 0.000 0.284 941 V C 0.723 176.800 176.094 -0.027 0.000 1.386 941 V CA 0.753 63.038 62.300 -0.025 0.000 1.053 941 V CB -0.330 31.444 31.823 -0.081 0.000 0.857 941 V HN 1.470 nan 8.190 nan 0.000 0.436 942 G N 0.012 108.807 108.800 -0.009 0.000 2.340 942 G HA2 0.355 4.310 3.960 -0.008 0.000 0.299 942 G HA3 0.355 4.310 3.960 -0.008 0.000 0.299 942 G C -2.058 172.846 174.900 0.006 0.000 1.291 942 G CA -0.877 44.218 45.100 -0.009 0.000 0.841 942 G HN 0.297 nan 8.290 nan 0.000 0.500 943 N N 0.037 118.742 118.700 0.009 0.000 2.405 943 N HA 0.563 5.298 4.740 -0.008 0.000 0.299 943 N C 0.200 175.735 175.510 0.042 0.000 1.075 943 N CA -0.491 52.572 53.050 0.022 0.000 0.884 943 N CB 1.960 40.455 38.487 0.012 0.000 1.194 943 N HN 0.715 nan 8.380 nan 0.000 0.491 944 S N 0.247 115.990 115.700 0.072 0.000 2.603 944 S HA 0.453 4.918 4.470 -0.008 0.000 0.268 944 S C 0.059 174.693 174.600 0.056 0.000 1.317 944 S CA -0.624 57.651 58.200 0.125 0.000 1.012 944 S CB 0.932 64.258 63.200 0.210 0.000 0.926 944 S HN 0.573 nan 8.310 nan 0.000 0.539 945 T N -0.634 113.935 114.554 0.025 0.000 2.893 945 T HA 0.690 5.035 4.350 -0.008 0.000 0.293 945 T C -0.676 173.984 174.700 -0.067 0.000 1.027 945 T CA -0.812 61.273 62.100 -0.025 0.000 0.988 945 T CB 1.040 69.880 68.868 -0.046 0.000 1.043 945 T HN 0.890 nan 8.240 nan 0.000 0.461 946 I N 1.375 121.917 120.570 -0.048 0.000 2.534 946 I HA 0.577 4.742 4.170 -0.008 0.000 0.288 946 I C -1.400 174.704 176.117 -0.022 0.000 1.077 946 I CA -0.837 60.436 61.300 -0.046 0.000 1.051 946 I CB 1.564 39.559 38.000 -0.008 0.000 1.234 946 I HN 0.661 nan 8.210 nan 0.000 0.425 947 K N 6.914 127.300 120.400 -0.023 0.000 2.413 947 K HA 0.722 5.037 4.320 -0.008 0.000 0.257 947 K C -1.618 175.001 176.600 0.032 0.000 0.946 947 K CA -0.690 55.595 56.287 -0.003 0.000 0.823 947 K CB 2.722 35.211 32.500 -0.018 0.000 1.109 947 K HN 0.401 nan 8.250 nan 0.000 0.427 948 V N 2.453 122.393 119.914 0.042 0.000 3.147 948 V HA 0.292 4.407 4.120 -0.008 0.000 0.299 948 V C -1.513 174.597 176.094 0.027 0.000 1.302 948 V CA -0.991 61.354 62.300 0.075 0.000 1.015 948 V CB 2.314 34.209 31.823 0.121 0.000 1.086 948 V HN 0.739 nan 8.190 nan 0.000 0.437 949 N N 3.225 121.933 118.700 0.014 0.000 2.441 949 N HA 0.130 4.866 4.740 -0.008 0.000 0.251 949 N C 0.404 175.873 175.510 -0.070 0.000 1.242 949 N CA 0.166 53.200 53.050 -0.027 0.000 0.898 949 N CB 0.992 39.456 38.487 -0.039 0.000 1.100 949 N HN 0.716 nan 8.380 nan 0.000 0.443 950 D N 0.930 121.301 120.400 -0.049 0.000 2.144 950 D HA -0.076 4.559 4.640 -0.008 0.000 0.199 950 D C -0.182 176.075 176.300 -0.072 0.000 0.984 950 D CA 1.487 55.459 54.000 -0.047 0.000 0.834 950 D CB 0.283 41.066 40.800 -0.029 0.000 0.955 950 D HN 0.580 nan 8.370 nan 0.000 0.465 951 E N -0.160 119.989 120.200 -0.086 0.000 2.210 951 E HA 0.428 4.773 4.350 -0.008 0.000 0.266 951 E C -0.577 175.932 176.600 -0.153 0.000 0.883 951 E CA -0.672 55.671 56.400 -0.096 0.000 0.761 951 E CB 2.993 32.659 29.700 -0.056 0.000 1.156 951 E HN -0.100 nan 8.360 nan 0.000 0.412 952 V N -0.054 119.741 119.914 -0.197 0.000 3.158 952 V HA 0.627 4.742 4.120 -0.008 0.000 0.315 952 V C -0.831 175.209 176.094 -0.090 0.000 1.148 952 V CA -0.801 61.353 62.300 -0.243 0.000 1.042 952 V CB 2.002 33.444 31.823 -0.635 0.000 1.101 952 V HN 0.739 nan 8.190 nan 0.000 0.448 953 Q N 0.387 120.178 119.800 -0.015 0.000 2.315 953 Q HA 0.579 4.914 4.340 -0.008 0.000 0.273 953 Q C -1.453 174.575 176.000 0.047 0.000 1.053 953 Q CA -0.740 55.070 55.803 0.012 0.000 0.817 953 Q CB 2.565 31.311 28.738 0.013 0.000 1.326 953 Q HN 0.855 nan 8.270 nan 0.000 0.423 954 V N 3.138 123.064 119.914 0.020 0.000 2.681 954 V HA 0.080 4.195 4.120 -0.008 0.000 0.306 954 V C 1.444 177.564 176.094 0.042 0.000 1.077 954 V CA 2.180 64.494 62.300 0.023 0.000 1.224 954 V CB 0.404 32.226 31.823 -0.002 0.000 0.879 954 V HN 1.134 nan 8.190 nan 0.000 0.494 955 G N 3.954 112.789 108.800 0.058 0.000 2.184 955 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.264 955 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.264 955 G C 0.268 175.209 174.900 0.068 0.000 0.975 955 G CA 0.224 45.357 45.100 0.055 0.000 0.642 955 G HN 0.825 nan 8.290 nan 0.000 0.536 956 S N 0.520 116.281 115.700 0.101 0.000 2.530 956 S HA 0.758 5.223 4.470 -0.008 0.000 0.322 956 S C 0.456 175.164 174.600 0.181 0.000 1.085 956 S CA 0.158 58.426 58.200 0.113 0.000 1.096 956 S CB 1.610 64.872 63.200 0.102 0.000 0.988 956 S HN 1.450 nan 8.310 nan 0.000 0.466 957 A N 3.313 126.205 122.820 0.120 0.000 2.462 957 A HA 0.688 5.003 4.320 -0.008 0.000 0.243 957 A C -0.218 177.464 177.584 0.163 0.000 1.076 957 A CA -0.077 52.009 52.037 0.082 0.000 0.773 957 A CB -0.284 18.713 19.000 -0.005 0.000 1.010 957 A HN 0.847 nan 8.150 nan 0.000 0.493 958 F N -0.841 119.119 119.950 0.018 0.000 2.664 958 F HA 0.817 5.341 4.527 -0.004 0.000 0.317 958 F C -0.610 175.178 175.800 -0.021 0.000 1.108 958 F CA -1.008 56.997 58.000 0.008 0.000 0.957 958 F CB 1.372 40.390 39.000 0.029 0.000 1.365 958 F HN 0.522 nan 8.300 nan 0.000 0.475 959 E N 0.918 121.144 120.200 0.043 0.000 2.238 959 E HA 0.686 5.031 4.350 -0.008 0.000 0.267 959 E C -1.292 175.348 176.600 0.066 0.000 0.887 959 E CA -1.449 54.891 56.400 -0.099 0.000 0.769 959 E CB 2.205 31.865 29.700 -0.067 0.000 1.187 959 E HN 0.900 nan 8.360 nan 0.000 0.416 960 A N 3.783 126.566 122.820 -0.062 0.000 2.290 960 A HA 0.515 4.830 4.320 -0.008 0.000 0.310 960 A C -0.471 177.066 177.584 -0.078 0.000 1.202 960 A CA -0.464 51.574 52.037 0.002 0.000 0.837 960 A CB 0.217 19.236 19.000 0.031 0.000 1.139 960 A HN 0.589 nan 8.150 nan 0.000 0.509 961 I N 3.840 124.386 120.570 -0.039 0.000 2.328 961 I HA 0.237 4.402 4.170 -0.008 0.000 0.287 961 I C -0.626 175.397 176.117 -0.157 0.000 1.012 961 I CA -0.132 61.126 61.300 -0.070 0.000 1.195 961 I CB 1.051 39.035 38.000 -0.027 0.000 1.350 961 I HN 0.491 nan 8.210 nan 0.000 0.464 962 L N 6.285 127.373 121.223 -0.226 0.000 2.289 962 L HA 0.813 5.148 4.340 -0.008 0.000 0.285 962 L C 0.597 177.321 176.870 -0.244 0.000 1.049 962 L CA -0.285 54.350 54.840 -0.341 0.000 0.804 962 L CB 1.281 42.952 42.059 -0.646 0.000 1.195 962 L HN 0.721 nan 8.230 nan 0.000 0.428 963 G N 2.850 111.556 108.800 -0.156 0.000 2.815 963 G HA2 0.740 4.695 3.960 -0.008 0.000 0.305 963 G HA3 0.740 4.695 3.960 -0.008 0.000 0.305 963 G C -1.308 173.633 174.900 0.068 0.000 1.277 963 G CA -0.618 44.454 45.100 -0.047 0.000 0.795 963 G HN 0.638 nan 8.290 nan 0.000 0.528 964 I N -3.168 117.412 120.570 0.017 0.000 3.042 964 I HA 0.930 5.095 4.170 -0.008 0.000 0.310 964 I C -1.256 174.851 176.117 -0.016 0.000 1.117 964 I CA -0.929 60.385 61.300 0.023 0.000 1.003 964 I CB 2.705 40.714 38.000 0.016 0.000 1.228 964 I HN 0.556 nan 8.210 nan 0.000 0.443 965 E N 2.332 122.525 120.200 -0.011 0.000 2.375 965 E HA 0.369 4.714 4.350 -0.008 0.000 0.280 965 E C 0.009 176.599 176.600 -0.017 0.000 0.972 965 E CA 0.046 56.434 56.400 -0.020 0.000 0.782 965 E CB 2.107 31.795 29.700 -0.021 0.000 1.229 965 E HN 1.227 nan 8.360 nan 0.000 0.439 966 G N 3.507 112.295 108.800 -0.021 0.000 2.249 966 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.273 966 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.273 966 G C 0.295 175.181 174.900 -0.024 0.000 1.036 966 G CA 0.491 45.580 45.100 -0.020 0.000 0.824 966 G HN 0.290 nan 8.290 nan 0.000 0.504 967 L N -0.005 121.199 121.223 -0.031 0.000 2.483 967 L HA 0.118 4.453 4.340 -0.008 0.000 0.276 967 L C 0.909 177.752 176.870 -0.044 0.000 1.213 967 L CA 0.007 54.822 54.840 -0.042 0.000 0.843 967 L CB 0.041 42.067 42.059 -0.054 0.000 1.107 967 L HN 0.209 nan 8.230 nan 0.000 0.487 968 N N 2.043 120.712 118.700 -0.052 0.000 2.407 968 N HA -0.021 4.714 4.740 -0.008 0.000 0.250 968 N C 1.164 176.642 175.510 -0.053 0.000 1.236 968 N CA 0.623 53.643 53.050 -0.051 0.000 0.879 968 N CB 0.823 39.273 38.487 -0.062 0.000 1.088 968 N HN 0.749 nan 8.380 nan 0.000 0.450 969 G N 1.018 109.794 108.800 -0.040 0.000 2.432 969 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.219 969 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.219 969 G C 0.757 175.633 174.900 -0.038 0.000 1.135 969 G CA 0.742 45.820 45.100 -0.036 0.000 0.767 969 G HN 0.738 nan 8.290 nan 0.000 0.550 970 D N -0.246 120.129 120.400 -0.042 0.000 2.328 970 D HA 0.024 4.659 4.640 -0.008 0.000 0.221 970 D C 0.229 176.492 176.300 -0.061 0.000 1.072 970 D CA 0.096 54.073 54.000 -0.039 0.000 0.850 970 D CB -0.322 40.459 40.800 -0.032 0.000 0.922 970 D HN -0.000 nan 8.370 nan 0.000 0.516 971 T N 1.352 115.853 114.554 -0.087 0.000 2.728 971 T HA 0.172 4.517 4.350 -0.008 0.000 0.296 971 T C -0.171 174.471 174.700 -0.096 0.000 0.940 971 T CA -0.380 61.643 62.100 -0.128 0.000 1.013 971 T CB 1.362 70.118 68.868 -0.186 0.000 0.912 971 T HN 0.022 nan 8.240 nan 0.000 0.484 972 E N 2.925 123.088 120.200 -0.061 0.000 2.046 972 E HA 0.311 4.656 4.350 -0.008 0.000 0.279 972 E C -0.624 175.904 176.600 -0.120 0.000 0.989 972 E CA -0.424 55.933 56.400 -0.072 0.000 0.798 972 E CB 1.139 30.879 29.700 0.066 0.000 1.086 972 E HN 0.309 nan 8.360 nan 0.000 0.399 973 V N 4.353 124.112 119.914 -0.259 0.000 2.432 973 V HA 0.081 4.196 4.120 -0.008 0.000 0.275 973 V C -0.199 175.649 176.094 -0.411 0.000 1.043 973 V CA -0.080 62.099 62.300 -0.201 0.000 0.925 973 V CB 0.543 32.281 31.823 -0.141 0.000 0.985 973 V HN 0.734 nan 8.190 nan 0.000 0.466 974 Y N 1.900 122.204 120.300 0.007 0.000 2.426 974 Y HA 0.287 4.832 4.550 -0.008 0.000 0.249 974 Y C 1.091 176.995 175.900 0.006 0.000 1.103 974 Y CA 0.111 58.220 58.100 0.015 0.000 1.256 974 Y CB 0.944 39.419 38.460 0.025 0.000 1.208 974 Y HN 0.731 nan 8.280 nan 0.000 0.519 975 S N -0.480 115.268 115.700 0.080 0.000 2.565 975 S HA 0.896 5.361 4.470 -0.008 0.000 0.269 975 S C -0.983 173.584 174.600 -0.055 0.000 1.153 975 S CA -0.585 57.621 58.200 0.011 0.000 0.835 975 S CB 1.826 65.038 63.200 0.020 0.000 1.122 975 S HN 0.155 nan 8.310 nan 0.000 0.462 976 A N 0.520 123.266 122.820 -0.123 0.000 2.479 976 A HA 0.925 5.240 4.320 -0.008 0.000 0.296 976 A C -1.019 176.381 177.584 -0.307 0.000 1.121 976 A CA -0.683 51.210 52.037 -0.240 0.000 0.743 976 A CB 1.816 20.629 19.000 -0.311 0.000 1.323 976 A HN 1.041 nan 8.150 nan 0.000 0.415 977 E N 0.392 120.332 120.200 -0.434 0.000 2.274 977 E HA 0.569 4.914 4.350 -0.008 0.000 0.269 977 E C -2.053 174.283 176.600 -0.440 0.000 0.891 977 E CA -0.363 55.835 56.400 -0.337 0.000 0.784 977 E CB 1.146 30.752 29.700 -0.157 0.000 1.225 977 E HN 0.568 nan 8.360 nan 0.000 0.412 978 Y N 2.144 122.453 120.300 0.015 0.000 2.496 978 Y HA 0.517 5.063 4.550 -0.007 0.000 0.331 978 Y C -0.344 175.594 175.900 0.062 0.000 1.140 978 Y CA -1.085 57.043 58.100 0.046 0.000 1.166 978 Y CB 1.366 39.869 38.460 0.072 0.000 1.249 978 Y HN 0.464 nan 8.280 nan 0.000 0.479 979 L N 3.061 124.429 121.223 0.241 0.000 2.316 979 L HA 0.466 4.801 4.340 -0.008 0.000 0.280 979 L C -1.532 175.470 176.870 0.219 0.000 1.006 979 L CA -0.509 54.444 54.840 0.189 0.000 0.836 979 L CB 0.268 42.390 42.059 0.105 0.000 1.221 979 L HN 0.540 nan 8.230 nan 0.000 0.418 980 F N 4.699 124.707 119.950 0.098 0.000 2.410 980 F HA 0.525 5.047 4.527 -0.008 0.000 0.349 980 F C -0.152 175.714 175.800 0.111 0.000 1.117 980 F CA -0.082 57.959 58.000 0.069 0.000 1.104 980 F CB 0.788 39.805 39.000 0.028 0.000 1.122 980 F HN 0.512 nan 8.300 nan 0.000 0.483 981 E N 6.257 126.110 120.200 -0.578 0.000 2.238 981 E HA 0.376 4.721 4.350 -0.008 0.000 0.267 981 E C -1.700 174.621 176.600 -0.466 0.000 0.887 981 E CA -0.850 55.338 56.400 -0.353 0.000 0.769 981 E CB 2.724 32.309 29.700 -0.192 0.000 1.187 981 E HN 0.683 nan 8.360 nan 0.000 0.416 982 Y N -0.421 119.679 120.300 -0.334 0.000 2.656 982 Y HA 0.401 4.945 4.550 -0.011 0.000 0.334 982 Y C -1.237 174.679 175.900 0.027 0.000 1.179 982 Y CA -1.444 56.536 58.100 -0.199 0.000 1.050 982 Y CB 0.938 39.273 38.460 -0.209 0.000 1.308 982 Y HN 0.308 nan 8.280 nan 0.000 0.456 983 N N 1.415 120.240 118.700 0.208 0.000 2.439 983 N HA 0.325 5.060 4.740 -0.008 0.000 0.243 983 N C 0.510 176.116 175.510 0.159 0.000 1.088 983 N CA 0.433 53.549 53.050 0.111 0.000 0.940 983 N CB 1.442 40.047 38.487 0.195 0.000 1.180 983 N HN 0.949 nan 8.380 nan 0.000 0.505 984 A N 3.669 126.377 122.820 -0.187 0.000 2.121 984 A HA -0.087 4.228 4.320 -0.008 0.000 0.218 984 A C 1.668 179.309 177.584 0.096 0.000 1.154 984 A CA 1.062 53.059 52.037 -0.066 0.000 0.679 984 A CB -0.243 18.642 19.000 -0.192 0.000 0.795 984 A HN 0.820 nan 8.150 nan 0.000 0.458 985 E N -0.510 119.720 120.200 0.050 0.000 2.216 985 E HA 0.017 4.362 4.350 -0.008 0.000 0.192 985 E C 2.003 178.611 176.600 0.014 0.000 0.988 985 E CA 0.785 57.204 56.400 0.031 0.000 0.834 985 E CB -0.103 29.599 29.700 0.003 0.000 0.772 985 E HN 0.623 nan 8.360 nan 0.000 0.479 986 A N 0.300 123.119 122.820 -0.002 0.000 2.115 986 A HA 0.182 4.497 4.320 -0.008 0.000 0.211 986 A C 0.377 177.705 177.584 -0.427 0.000 1.169 986 A CA 0.222 52.109 52.037 -0.250 0.000 0.787 986 A CB 0.276 19.032 19.000 -0.407 0.000 0.858 986 A HN 0.057 nan 8.150 nan 0.000 0.474 987 F N -1.001 119.089 119.950 0.234 0.000 2.563 987 F HA 0.602 5.127 4.527 -0.002 0.000 0.316 987 F C -0.305 175.624 175.800 0.216 0.000 1.076 987 F CA -1.016 57.121 58.000 0.229 0.000 0.921 987 F CB 1.578 40.718 39.000 0.235 0.000 1.209 987 F HN -0.170 nan 8.300 nan 0.000 0.462 988 I N 3.433 124.177 120.570 0.289 0.000 2.315 988 I HA 0.230 4.395 4.170 -0.008 0.000 0.291 988 I C -0.696 175.446 176.117 0.042 0.000 1.006 988 I CA -0.761 60.639 61.300 0.167 0.000 1.265 988 I CB 1.298 39.356 38.000 0.098 0.000 1.387 988 I HN 0.348 nan 8.210 nan 0.000 0.475 989 L N 7.487 128.715 121.223 0.008 0.000 2.369 989 L HA 0.237 4.572 4.340 -0.008 0.000 0.279 989 L C 0.538 177.360 176.870 -0.081 0.000 1.108 989 L CA 0.696 55.457 54.840 -0.131 0.000 0.852 989 L CB 0.019 42.026 42.059 -0.087 0.000 1.169 989 L HN 0.567 nan 8.230 nan 0.000 0.452 990 N N 2.986 121.608 118.700 -0.131 0.000 2.240 990 N HA 0.090 4.825 4.740 -0.008 0.000 0.187 990 N C -0.793 174.664 175.510 -0.088 0.000 1.042 990 N CA 0.775 53.769 53.050 -0.093 0.000 0.861 990 N CB 0.231 38.654 38.487 -0.107 0.000 1.026 990 N HN 0.778 nan 8.380 nan 0.000 0.441 991 E N -0.082 120.044 120.200 -0.124 0.000 2.390 991 E HA 0.457 4.802 4.350 -0.008 0.000 0.280 991 E C -1.641 174.874 176.600 -0.141 0.000 0.992 991 E CA -0.617 55.722 56.400 -0.102 0.000 0.790 991 E CB 1.712 31.365 29.700 -0.077 0.000 1.248 991 E HN -0.041 nan 8.360 nan 0.000 0.447 992 I N 2.003 122.504 120.570 -0.116 0.000 2.418 992 I HA 0.425 4.590 4.170 -0.008 0.000 0.287 992 I C -0.608 175.462 176.117 -0.079 0.000 1.008 992 I CA -0.428 60.791 61.300 -0.136 0.000 1.104 992 I CB 2.008 39.922 38.000 -0.145 0.000 1.264 992 I HN 0.782 nan 8.210 nan 0.000 0.438 993 T N 1.043 115.555 114.554 -0.070 0.000 2.901 993 T HA 0.523 4.868 4.350 -0.008 0.000 0.293 993 T C -0.052 174.648 174.700 0.000 0.000 1.084 993 T CA -0.867 61.216 62.100 -0.029 0.000 1.008 993 T CB 1.677 70.524 68.868 -0.035 0.000 1.170 993 T HN 0.493 nan 8.240 nan 0.000 0.509 994 S N 0.449 116.165 115.700 0.027 0.000 2.572 994 S HA 0.264 4.729 4.470 -0.008 0.000 0.279 994 S C 0.583 175.232 174.600 0.083 0.000 1.341 994 S CA -0.768 57.472 58.200 0.067 0.000 1.043 994 S CB 0.029 63.277 63.200 0.080 0.000 0.887 994 S HN 0.665 nan 8.310 nan 0.000 0.516 995 F N 2.532 122.473 119.950 -0.014 0.000 2.407 995 F HA 0.086 4.607 4.527 -0.009 0.000 0.299 995 F C 0.652 176.448 175.800 -0.006 0.000 1.097 995 F CA 1.096 59.086 58.000 -0.017 0.000 1.422 995 F CB -0.087 38.903 39.000 -0.017 0.000 1.067 995 F HN 0.920 nan 8.300 nan 0.000 0.539 996 N N -1.628 117.117 118.700 0.074 0.000 3.020 996 N HA 0.125 4.860 4.740 -0.008 0.000 0.248 996 N C -0.946 174.590 175.510 0.043 0.000 1.480 996 N CA -0.226 52.827 53.050 0.005 0.000 0.874 996 N CB 0.050 38.564 38.487 0.045 0.000 1.433 996 N HN -0.107 nan 8.380 nan 0.000 0.530 997 D N -1.650 118.766 120.400 0.026 0.000 2.325 997 D HA 0.038 4.673 4.640 -0.008 0.000 0.234 997 D C 0.301 176.635 176.300 0.057 0.000 1.122 997 D CA 0.132 54.155 54.000 0.039 0.000 0.850 997 D CB -0.610 40.199 40.800 0.015 0.000 0.921 997 D HN 0.489 nan 8.370 nan 0.000 0.513 998 S N -0.736 115.006 115.700 0.070 0.000 2.556 998 S HA 0.248 4.713 4.470 -0.008 0.000 0.216 998 S C 0.473 175.140 174.600 0.112 0.000 0.970 998 S CA -0.552 57.696 58.200 0.081 0.000 0.912 998 S CB -0.260 62.982 63.200 0.069 0.000 0.790 998 S HN 0.210 nan 8.310 nan 0.000 0.504 999 L N 0.993 122.295 121.223 0.131 0.000 2.350 999 L HA 0.743 5.078 4.340 -0.008 0.000 0.260 999 L C -0.780 176.235 176.870 0.242 0.000 1.015 999 L CA -1.465 53.473 54.840 0.163 0.000 0.821 999 L CB 1.909 44.033 42.059 0.108 0.000 1.370 999 L HN 0.358 nan 8.230 nan 0.000 0.416 1000 F N -0.272 119.702 119.950 0.039 0.000 2.551 1000 F HA 0.891 5.413 4.527 -0.008 0.000 0.316 1000 F C -1.297 174.524 175.800 0.035 0.000 1.089 1000 F CA -1.038 56.980 58.000 0.031 0.000 0.915 1000 F CB 1.561 40.575 39.000 0.023 0.000 1.186 1000 F HN 0.049 nan 8.300 nan 0.000 0.456 1001 V N 3.834 123.698 119.914 -0.083 0.000 2.513 1001 V HA 0.537 4.652 4.120 -0.008 0.000 0.299 1001 V C -0.514 175.522 176.094 -0.097 0.000 1.035 1001 V CA -0.827 61.376 62.300 -0.163 0.000 0.889 1001 V CB 1.632 33.428 31.823 -0.045 0.000 0.988 1001 V HN 0.705 nan 8.190 nan 0.000 0.440 1002 K N 2.695 123.007 120.400 -0.148 0.000 2.316 1002 K HA 0.806 5.121 4.320 -0.008 0.000 0.251 1002 K C -0.588 175.995 176.600 -0.028 0.000 0.934 1002 K CA -0.411 55.853 56.287 -0.037 0.000 0.802 1002 K CB 2.278 34.768 32.500 -0.016 0.000 1.171 1002 K HN 0.921 nan 8.250 nan 0.000 0.426 1003 S N 0.791 116.494 115.700 0.004 0.000 2.537 1003 S HA 0.608 5.073 4.470 -0.008 0.000 0.270 1003 S C -1.240 173.378 174.600 0.030 0.000 1.142 1003 S CA -0.908 57.301 58.200 0.014 0.000 0.870 1003 S CB 2.611 65.812 63.200 0.001 0.000 1.112 1003 S HN 0.482 nan 8.310 nan 0.000 0.466 1004 K N 0.985 121.412 120.400 0.044 0.000 2.535 1004 K HA 0.291 4.606 4.320 -0.008 0.000 0.250 1004 K C -1.353 175.290 176.600 0.073 0.000 0.948 1004 K CA -0.232 56.086 56.287 0.051 0.000 0.796 1004 K CB 2.014 34.539 32.500 0.043 0.000 1.216 1004 K HN 0.859 nan 8.250 nan 0.000 0.432 1005 E N 3.980 124.229 120.200 0.082 0.000 1.944 1005 E HA 0.023 4.369 4.350 -0.008 0.000 0.272 1005 E C 0.950 177.593 176.600 0.072 0.000 1.195 1005 E CA -0.294 56.169 56.400 0.105 0.000 0.926 1005 E CB 0.528 30.306 29.700 0.129 0.000 1.051 1005 E HN 0.507 nan 8.360 nan 0.000 0.404 1006 V N 1.067 121.019 119.914 0.064 0.000 2.951 1006 V HA 0.150 4.265 4.120 -0.008 0.000 0.255 1006 V C 0.412 176.524 176.094 0.030 0.000 1.088 1006 V CA 0.699 63.024 62.300 0.043 0.000 1.109 1006 V CB -0.224 31.622 31.823 0.039 0.000 0.724 1006 V HN 0.475 nan 8.190 nan 0.000 0.471 1007 E N -0.234 119.982 120.200 0.027 0.000 2.413 1007 E HA 0.454 4.799 4.350 -0.008 0.000 0.277 1007 E C -3.023 173.575 176.600 -0.003 0.000 0.958 1007 E CA -2.633 53.771 56.400 0.007 0.000 0.779 1007 E CB 2.247 31.941 29.700 -0.009 0.000 1.278 1007 E HN 0.048 nan 8.360 nan 0.000 0.456 1008 P HA 0.004 nan 4.420 nan 0.000 0.261 1008 P C 0.415 177.611 177.300 -0.175 0.000 1.183 1008 P CA 1.160 64.226 63.100 -0.056 0.000 0.761 1008 P CB 0.193 31.865 31.700 -0.047 0.000 0.785 1009 G N 2.269 110.868 108.800 -0.335 0.000 2.143 1009 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.249 1009 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.249 1009 G C -0.111 174.614 174.900 -0.293 0.000 0.981 1009 G CA -0.171 44.462 45.100 -0.778 0.000 0.665 1009 G HN 0.559 nan 8.290 nan 0.000 0.528 1010 K N 0.008 120.380 120.400 -0.047 0.000 2.613 1010 K HA 0.570 4.885 4.320 -0.008 0.000 0.248 1010 K C -0.810 175.872 176.600 0.136 0.000 0.959 1010 K CA -0.709 55.606 56.287 0.047 0.000 0.855 1010 K CB 2.936 35.439 32.500 0.006 0.000 1.143 1010 K HN 0.081 nan 8.250 nan 0.000 0.437 1011 V N 2.929 122.977 119.914 0.223 0.000 2.407 1011 V HA 0.367 4.482 4.120 -0.008 0.000 0.291 1011 V C -0.133 176.071 176.094 0.184 0.000 1.018 1011 V CA -0.947 61.487 62.300 0.224 0.000 0.842 1011 V CB 1.429 33.431 31.823 0.298 0.000 0.996 1011 V HN 0.652 nan 8.190 nan 0.000 0.426 1012 R N 5.065 125.637 120.500 0.121 0.000 2.267 1012 R HA 0.586 4.921 4.340 -0.008 0.000 0.319 1012 R C -1.034 175.316 176.300 0.082 0.000 1.067 1012 R CA -0.126 56.031 56.100 0.095 0.000 0.936 1012 R CB 0.434 30.770 30.300 0.059 0.000 1.006 1012 R HN 0.732 nan 8.270 nan 0.000 0.452 1013 I N 6.834 127.462 120.570 0.097 0.000 2.439 1013 I HA 0.248 4.413 4.170 -0.008 0.000 0.285 1013 I C -0.711 175.422 176.117 0.026 0.000 1.021 1013 I CA -0.745 60.602 61.300 0.078 0.000 1.091 1013 I CB 1.758 39.847 38.000 0.149 0.000 1.242 1013 I HN 0.463 nan 8.210 nan 0.000 0.439 1014 L N 7.017 128.210 121.223 -0.049 0.000 2.305 1014 L HA 0.587 4.923 4.340 -0.008 0.000 0.284 1014 L C -0.587 176.159 176.870 -0.206 0.000 1.013 1014 L CA -0.935 53.830 54.840 -0.126 0.000 0.819 1014 L CB 1.824 43.801 42.059 -0.137 0.000 1.227 1014 L HN 0.276 nan 8.230 nan 0.000 0.417 1015 V N 2.175 121.976 119.914 -0.188 0.000 2.459 1015 V HA 0.821 4.936 4.120 -0.008 0.000 0.295 1015 V C 0.127 176.092 176.094 -0.215 0.000 1.029 1015 V CA -0.505 61.680 62.300 -0.191 0.000 0.874 1015 V CB 1.427 33.213 31.823 -0.061 0.000 0.985 1015 V HN 0.851 nan 8.190 nan 0.000 0.438 1016 A N 2.907 125.557 122.820 -0.283 0.000 2.449 1016 A HA 0.770 5.085 4.320 -0.008 0.000 0.302 1016 A C -0.176 177.477 177.584 0.116 0.000 1.048 1016 A CA -0.514 51.474 52.037 -0.082 0.000 0.708 1016 A CB 1.879 20.836 19.000 -0.072 0.000 1.274 1016 A HN 0.757 nan 8.150 nan 0.000 0.410 1017 S N 0.583 116.383 115.700 0.165 0.000 2.572 1017 S HA 0.290 4.755 4.470 -0.008 0.000 0.279 1017 S C 0.842 175.590 174.600 0.247 0.000 1.341 1017 S CA -0.338 57.980 58.200 0.197 0.000 1.043 1017 S CB 0.001 63.346 63.200 0.241 0.000 0.887 1017 S HN 0.569 nan 8.310 nan 0.000 0.516 1018 L N 3.687 125.030 121.223 0.201 0.000 2.592 1018 L HA 0.306 4.641 4.340 -0.008 0.000 0.227 1018 L C 1.611 178.548 176.870 0.112 0.000 1.127 1018 L CA 0.539 55.468 54.840 0.149 0.000 0.884 1018 L CB -0.307 41.818 42.059 0.109 0.000 1.065 1018 L HN 0.963 nan 8.230 nan 0.000 0.457 1019 G N -1.427 107.461 108.800 0.146 0.000 4.371 1019 G HA2 -0.074 3.881 3.960 -0.008 0.000 0.160 1019 G HA3 -0.074 3.881 3.960 -0.008 0.000 0.160 1019 G C -0.009 175.021 174.900 0.217 0.000 1.271 1019 G CA -0.579 44.603 45.100 0.136 0.000 0.982 1019 G HN 0.080 nan 8.290 nan 0.000 0.318 1020 N N 1.841 120.642 118.700 0.169 0.000 2.444 1020 N HA 0.221 4.956 4.740 -0.008 0.000 0.255 1020 N C -0.083 175.481 175.510 0.090 0.000 1.255 1020 N CA -0.088 53.052 53.050 0.151 0.000 0.933 1020 N CB 1.251 39.778 38.487 0.067 0.000 1.143 1020 N HN 0.512 nan 8.380 nan 0.000 0.453 1021 E N 0.812 120.967 120.200 -0.075 0.000 2.452 1021 E HA -0.018 4.327 4.350 -0.008 0.000 0.261 1021 E C -0.184 176.257 176.600 -0.265 0.000 0.987 1021 E CA 0.010 56.108 56.400 -0.505 0.000 0.926 1021 E CB 0.496 29.982 29.700 -0.355 0.000 0.934 1021 E HN 0.356 nan 8.360 nan 0.000 0.452 1022 I N 4.543 124.932 120.570 -0.301 0.000 2.471 1022 I HA -0.002 4.163 4.170 -0.008 0.000 0.286 1022 I C 0.716 176.758 176.117 -0.126 0.000 1.079 1022 I CA 0.056 61.267 61.300 -0.150 0.000 1.398 1022 I CB 0.663 38.588 38.000 -0.126 0.000 1.403 1022 I HN 0.522 nan 8.210 nan 0.000 0.530 1023 E N 6.241 126.396 120.200 -0.074 0.000 2.408 1023 E HA 0.036 4.381 4.350 -0.008 0.000 0.259 1023 E C 0.554 177.118 176.600 -0.060 0.000 1.110 1023 E CA -0.528 55.835 56.400 -0.061 0.000 0.929 1023 E CB 0.850 30.529 29.700 -0.035 0.000 0.971 1023 E HN 0.417 nan 8.360 nan 0.000 0.438 1024 K N 1.282 121.649 120.400 -0.054 0.000 2.211 1024 K HA -0.098 4.217 4.320 -0.008 0.000 0.203 1024 K C 0.139 176.713 176.600 -0.044 0.000 1.050 1024 K CA 1.095 57.351 56.287 -0.051 0.000 0.945 1024 K CB 0.060 32.533 32.500 -0.045 0.000 0.732 1024 K HN 0.368 nan 8.250 nan 0.000 0.451 1025 D N 0.435 120.810 120.400 -0.042 0.000 2.623 1025 D HA 0.044 4.680 4.640 -0.008 0.000 0.252 1025 D C -0.564 175.697 176.300 -0.065 0.000 1.294 1025 D CA -0.059 53.913 54.000 -0.046 0.000 0.824 1025 D CB 0.503 41.281 40.800 -0.037 0.000 1.070 1025 D HN -0.029 nan 8.370 nan 0.000 0.487 1026 S N 0.011 115.671 115.700 -0.067 0.000 2.592 1026 S HA 0.312 4.777 4.470 -0.008 0.000 0.271 1026 S C 0.066 174.562 174.600 -0.174 0.000 1.326 1026 S CA -0.809 57.335 58.200 -0.093 0.000 1.024 1026 S CB 1.577 64.748 63.200 -0.047 0.000 0.921 1026 S HN -0.059 nan 8.310 nan 0.000 0.527 1027 D N 0.913 121.099 120.400 -0.356 0.000 2.256 1027 D HA 0.380 5.016 4.640 -0.008 0.000 0.250 1027 D C 0.660 176.714 176.300 -0.410 0.000 1.093 1027 D CA -0.335 53.276 54.000 -0.649 0.000 0.882 1027 D CB 1.179 41.060 40.800 -1.531 0.000 1.185 1027 D HN 0.452 nan 8.370 nan 0.000 0.437 1028 L N 0.692 121.801 121.223 -0.190 0.000 2.624 1028 L HA 0.231 4.566 4.340 -0.008 0.000 0.222 1028 L C -0.003 176.936 176.870 0.116 0.000 1.046 1028 L CA 0.216 55.078 54.840 0.037 0.000 0.872 1028 L CB 0.601 42.717 42.059 0.094 0.000 1.190 1028 L HN 0.120 nan 8.230 nan 0.000 0.487 1029 V N 0.278 120.224 119.914 0.054 0.000 2.888 1029 V HA 0.320 4.435 4.120 -0.008 0.000 0.309 1029 V C -0.871 175.234 176.094 0.018 0.000 1.114 1029 V CA -0.926 61.395 62.300 0.035 0.000 0.940 1029 V CB 2.332 34.131 31.823 -0.041 0.000 1.021 1029 V HN 0.068 nan 8.190 nan 0.000 0.426 1030 K N 2.707 123.118 120.400 0.018 0.000 2.265 1030 K HA 0.699 5.014 4.320 -0.008 0.000 0.267 1030 K C -1.246 175.250 176.600 -0.172 0.000 0.994 1030 K CA -0.605 55.663 56.287 -0.032 0.000 0.860 1030 K CB 2.200 34.697 32.500 -0.006 0.000 1.099 1030 K HN 0.444 nan 8.250 nan 0.000 0.448 1031 V N 3.570 123.312 119.914 -0.286 0.000 2.328 1031 V HA 0.164 4.280 4.120 -0.008 0.000 0.278 1031 V C -0.091 175.754 176.094 -0.415 0.000 1.021 1031 V CA -0.965 61.073 62.300 -0.436 0.000 0.838 1031 V CB 1.062 32.399 31.823 -0.810 0.000 0.999 1031 V HN 0.720 nan 8.190 nan 0.000 0.447 1032 N N 5.377 123.861 118.700 -0.360 0.000 2.425 1032 N HA 0.615 5.350 4.740 -0.008 0.000 0.268 1032 N C -1.314 173.935 175.510 -0.436 0.000 0.991 1032 N CA -0.254 52.576 53.050 -0.367 0.000 0.931 1032 N CB 1.548 39.899 38.487 -0.227 0.000 1.130 1032 N HN 0.547 nan 8.380 nan 0.000 0.493 1033 L N 1.540 122.370 121.223 -0.655 0.000 2.388 1033 L HA 0.479 4.814 4.340 -0.008 0.000 0.264 1033 L C -0.175 176.477 176.870 -0.363 0.000 0.998 1033 L CA -0.641 53.857 54.840 -0.570 0.000 0.817 1033 L CB 2.365 43.946 42.059 -0.797 0.000 1.338 1033 L HN 0.345 nan 8.230 nan 0.000 0.414 1034 T N 1.904 116.460 114.554 0.003 0.000 2.809 1034 T HA 0.457 4.803 4.350 -0.008 0.000 0.284 1034 T C -2.705 172.175 174.700 0.301 0.000 0.992 1034 T CA -1.343 60.860 62.100 0.172 0.000 0.957 1034 T CB 1.831 70.752 68.868 0.088 0.000 0.942 1034 T HN 0.180 nan 8.240 nan 0.000 0.439 1035 P HA 0.244 nan 4.420 nan 0.000 0.271 1035 P C 0.281 177.595 177.300 0.024 0.000 1.218 1035 P CA -0.461 62.703 63.100 0.107 0.000 0.780 1035 P CB 0.652 32.381 31.700 0.049 0.000 0.901 1036 K N 1.352 121.717 120.400 -0.059 0.000 2.477 1036 K HA 0.366 4.682 4.320 -0.008 0.000 0.208 1036 K C -0.063 176.507 176.600 -0.050 0.000 1.117 1036 K CA -0.021 56.251 56.287 -0.024 0.000 1.039 1036 K CB 0.391 32.896 32.500 0.009 0.000 0.937 1036 K HN 0.269 nan 8.250 nan 0.000 0.570 1037 I N 2.119 122.628 120.570 -0.102 0.000 2.656 1037 I HA 0.133 4.298 4.170 -0.008 0.000 0.292 1037 I C -0.391 175.663 176.117 -0.105 0.000 1.144 1037 I CA -1.220 60.027 61.300 -0.088 0.000 1.038 1037 I CB 2.404 40.353 38.000 -0.084 0.000 1.244 1037 I HN 0.160 nan 8.210 nan 0.000 0.420 1038 S N 3.504 119.164 115.700 -0.067 0.000 2.579 1038 S HA 0.566 5.031 4.470 -0.008 0.000 0.275 1038 S C -0.202 174.361 174.600 -0.061 0.000 1.345 1038 S CA -0.333 57.830 58.200 -0.060 0.000 1.031 1038 S CB 1.490 64.667 63.200 -0.038 0.000 0.892 1038 S HN 0.691 nan 8.310 nan 0.000 0.529 1039 S N 0.292 115.959 115.700 -0.054 0.000 2.542 1039 S HA 0.288 4.753 4.470 -0.008 0.000 0.276 1039 S C 0.177 174.763 174.600 -0.024 0.000 1.148 1039 S CA -0.688 57.489 58.200 -0.039 0.000 0.886 1039 S CB 1.335 64.506 63.200 -0.049 0.000 1.109 1039 S HN 0.736 nan 8.310 nan 0.000 0.458 1040 E N 1.700 121.892 120.200 -0.014 0.000 2.216 1040 E HA 0.143 4.488 4.350 -0.008 0.000 0.192 1040 E C 0.297 176.896 176.600 -0.001 0.000 0.988 1040 E CA 0.636 57.031 56.400 -0.009 0.000 0.834 1040 E CB 0.205 29.900 29.700 -0.007 0.000 0.772 1040 E HN 0.558 nan 8.360 nan 0.000 0.479 1041 L N 0.932 122.160 121.223 0.008 0.000 2.614 1041 L HA 0.219 4.554 4.340 -0.008 0.000 0.264 1041 L C -1.642 175.256 176.870 0.046 0.000 0.940 1041 L CA -0.323 54.531 54.840 0.022 0.000 0.903 1041 L CB 1.591 43.659 42.059 0.015 0.000 1.306 1041 L HN -0.269 nan 8.230 nan 0.000 0.410 1042 E N 3.799 124.051 120.200 0.087 0.000 2.288 1042 E HA 0.542 4.887 4.350 -0.008 0.000 0.268 1042 E C -1.277 175.399 176.600 0.126 0.000 0.885 1042 E CA -0.683 55.806 56.400 0.148 0.000 0.767 1042 E CB 3.174 33.063 29.700 0.315 0.000 1.220 1042 E HN 0.328 nan 8.360 nan 0.000 0.427 1043 V N 2.760 122.733 119.914 0.099 0.000 2.384 1043 V HA 0.343 4.458 4.120 -0.008 0.000 0.287 1043 V C -0.040 176.049 176.094 -0.008 0.000 1.020 1043 V CA -0.690 61.630 62.300 0.034 0.000 0.850 1043 V CB 1.002 32.828 31.823 0.006 0.000 0.987 1043 V HN 0.426 nan 8.190 nan 0.000 0.436 1044 L N 5.147 126.343 121.223 -0.046 0.000 2.255 1044 L HA 0.752 5.087 4.340 -0.008 0.000 0.289 1044 L C 0.732 177.501 176.870 -0.169 0.000 1.046 1044 L CA -0.045 54.697 54.840 -0.163 0.000 0.816 1044 L CB 1.089 43.127 42.059 -0.035 0.000 1.197 1044 L HN 0.755 nan 8.230 nan 0.000 0.427 1045 G N 3.818 112.441 108.800 -0.296 0.000 2.481 1045 G HA2 0.738 4.693 3.960 -0.008 0.000 0.315 1045 G HA3 0.738 4.693 3.960 -0.008 0.000 0.315 1045 G C -1.015 173.793 174.900 -0.154 0.000 1.231 1045 G CA -0.614 44.384 45.100 -0.170 0.000 0.968 1045 G HN 0.394 nan 8.290 nan 0.000 0.482 1046 L N 1.796 123.003 121.223 -0.026 0.000 2.318 1046 L HA 0.300 4.635 4.340 -0.008 0.000 0.277 1046 L C 1.328 178.232 176.870 0.057 0.000 1.008 1046 L CA -0.675 54.202 54.840 0.061 0.000 0.846 1046 L CB 1.899 44.029 42.059 0.118 0.000 1.220 1046 L HN 0.798 nan 8.230 nan 0.000 0.423 1047 T N -2.827 111.756 114.554 0.049 0.000 3.044 1047 T HA 0.115 4.460 4.350 -0.008 0.000 0.250 1047 T C 0.695 175.424 174.700 0.048 0.000 1.081 1047 T CA 0.078 62.198 62.100 0.033 0.000 1.040 1047 T CB 0.189 69.062 68.868 0.008 0.000 0.962 1047 T HN 0.413 nan 8.240 nan 0.000 0.506 1048 T N 1.698 116.300 114.554 0.080 0.000 2.916 1048 T HA 0.729 5.074 4.350 -0.008 0.000 0.298 1048 T C -1.410 173.353 174.700 0.106 0.000 1.031 1048 T CA -0.605 61.535 62.100 0.068 0.000 0.993 1048 T CB 1.783 70.681 68.868 0.050 0.000 1.045 1048 T HN 0.431 nan 8.240 nan 0.000 0.454 1049 A N 3.567 126.419 122.820 0.053 0.000 2.509 1049 A HA 0.766 5.081 4.320 -0.008 0.000 0.282 1049 A C -1.495 176.058 177.584 -0.053 0.000 1.054 1049 A CA -0.577 51.469 52.037 0.015 0.000 0.820 1049 A CB 0.603 19.692 19.000 0.148 0.000 1.333 1049 A HN 0.727 nan 8.150 nan 0.000 0.409 1050 L N 2.062 123.198 121.223 -0.145 0.000 2.393 1050 L HA 0.874 5.209 4.340 -0.008 0.000 0.260 1050 L C -0.415 176.386 176.870 -0.116 0.000 1.002 1050 L CA -1.346 53.443 54.840 -0.086 0.000 0.818 1050 L CB 2.402 44.418 42.059 -0.071 0.000 1.369 1050 L HN 0.664 nan 8.230 nan 0.000 0.412 1051 V N -1.894 118.002 119.914 -0.030 0.000 2.735 1051 V HA 0.939 5.054 4.120 -0.008 0.000 0.310 1051 V C -0.013 176.121 176.094 0.067 0.000 1.061 1051 V CA -0.478 61.814 62.300 -0.013 0.000 0.913 1051 V CB 1.540 33.354 31.823 -0.014 0.000 1.005 1051 V HN 0.774 nan 8.190 nan 0.000 0.428 1052 G N 1.808 110.642 108.800 0.057 0.000 2.348 1052 G HA2 0.794 4.749 3.960 -0.008 0.000 0.312 1052 G HA3 0.794 4.749 3.960 -0.008 0.000 0.312 1052 G C -0.295 174.703 174.900 0.163 0.000 1.126 1052 G CA -0.022 45.141 45.100 0.106 0.000 0.865 1052 G HN 1.579 nan 8.290 nan 0.000 0.474 1053 A N 1.119 124.070 122.820 0.219 0.000 2.437 1053 A HA 0.810 5.125 4.320 -0.008 0.000 0.292 1053 A C 1.270 179.003 177.584 0.248 0.000 1.173 1053 A CA -0.021 52.148 52.037 0.220 0.000 0.785 1053 A CB 1.150 20.237 19.000 0.145 0.000 1.351 1053 A HN 1.283 nan 8.150 nan 0.000 0.431 1054 G N -0.337 108.622 108.800 0.265 0.000 2.776 1054 G HA2 0.016 3.971 3.960 -0.008 0.000 0.209 1054 G HA3 0.016 3.971 3.960 -0.008 0.000 0.209 1054 G C 0.408 175.373 174.900 0.108 0.000 1.145 1054 G CA 1.202 46.424 45.100 0.202 0.000 0.791 1054 G HN 0.808 nan 8.290 nan 0.000 0.530 1055 D N -0.607 119.868 120.400 0.124 0.000 2.340 1055 D HA 0.151 4.786 4.640 -0.008 0.000 0.220 1055 D C 1.694 178.042 176.300 0.080 0.000 1.039 1055 D CA 0.423 54.484 54.000 0.102 0.000 0.866 1055 D CB -0.509 40.371 40.800 0.133 0.000 0.913 1055 D HN 0.355 nan 8.370 nan 0.000 0.523 1056 G N -0.039 108.808 108.800 0.077 0.000 2.159 1056 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.256 1056 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.256 1056 G C -0.195 174.721 174.900 0.027 0.000 0.977 1056 G CA 0.146 45.270 45.100 0.040 0.000 0.652 1056 G HN 0.546 nan 8.290 nan 0.000 0.531 1057 N N -0.469 118.258 118.700 0.045 0.000 2.362 1057 N HA 0.648 5.384 4.740 -0.008 0.000 0.299 1057 N C -0.303 175.126 175.510 -0.134 0.000 1.170 1057 N CA -0.498 52.502 53.050 -0.082 0.000 0.825 1057 N CB 1.326 39.702 38.487 -0.185 0.000 1.299 1057 N HN 0.061 nan 8.380 nan 0.000 0.502 1058 T N 0.522 114.943 114.554 -0.220 0.000 2.913 1058 T HA 0.330 4.675 4.350 -0.008 0.000 0.287 1058 T C -0.876 173.558 174.700 -0.443 0.000 1.008 1058 T CA -0.095 61.894 62.100 -0.186 0.000 1.067 1058 T CB 0.307 69.116 68.868 -0.099 0.000 0.996 1058 T HN 0.416 nan 8.240 nan 0.000 0.513 1059 H N 0.009 119.069 119.070 -0.016 0.000 2.894 1059 H HA 0.363 4.914 4.556 -0.008 0.000 0.367 1059 H C -0.926 174.389 175.328 -0.023 0.000 1.144 1059 H CA -0.897 55.142 56.048 -0.015 0.000 1.180 1059 H CB 1.111 30.866 29.762 -0.011 0.000 1.758 1059 H HN 0.456 nan 8.280 nan 0.000 0.541 1060 D N 1.803 122.263 120.400 0.101 0.000 2.341 1060 D HA 0.230 4.865 4.640 -0.008 0.000 0.245 1060 D C -0.046 176.282 176.300 0.045 0.000 1.106 1060 D CA -0.079 53.950 54.000 0.049 0.000 0.905 1060 D CB 1.205 42.025 40.800 0.033 0.000 1.202 1060 D HN 0.249 nan 8.370 nan 0.000 0.426 1061 L N 0.890 122.130 121.223 0.027 0.000 2.330 1061 L HA 0.298 4.634 4.340 -0.008 0.000 0.271 1061 L C 0.809 177.699 176.870 0.034 0.000 1.013 1061 L CA -0.943 53.914 54.840 0.028 0.000 0.816 1061 L CB 1.457 43.535 42.059 0.030 0.000 1.287 1061 L HN 0.161 nan 8.230 nan 0.000 0.435 1062 E N 1.703 121.922 120.200 0.032 0.000 2.413 1062 E HA 0.173 4.518 4.350 -0.008 0.000 0.263 1062 E C -0.653 175.974 176.600 0.045 0.000 1.015 1062 E CA -0.158 56.261 56.400 0.031 0.000 0.916 1062 E CB 0.843 30.556 29.700 0.023 0.000 0.947 1062 E HN 0.305 nan 8.360 nan 0.000 0.440 1063 L N 1.689 122.936 121.223 0.041 0.000 2.476 1063 L HA 0.219 4.554 4.340 -0.008 0.000 0.255 1063 L C 0.596 177.490 176.870 0.039 0.000 1.218 1063 L CA -0.044 54.825 54.840 0.049 0.000 0.819 1063 L CB 0.460 42.541 42.059 0.037 0.000 1.119 1063 L HN 0.613 nan 8.230 nan 0.000 0.485 1064 S N -0.683 115.039 115.700 0.037 0.000 2.565 1064 S HA 0.774 5.239 4.470 -0.008 0.000 0.269 1064 S C -0.890 173.714 174.600 0.007 0.000 1.153 1064 S CA -0.570 57.642 58.200 0.020 0.000 0.835 1064 S CB 1.948 65.160 63.200 0.020 0.000 1.122 1064 S HN 0.777 nan 8.310 nan 0.000 0.462 1065 S N 0.126 115.826 115.700 -0.001 0.000 2.625 1065 S HA 0.878 5.343 4.470 -0.008 0.000 0.271 1065 S C -1.521 173.077 174.600 -0.003 0.000 1.161 1065 S CA -0.879 57.315 58.200 -0.011 0.000 0.820 1065 S CB 1.838 65.025 63.200 -0.022 0.000 1.137 1065 S HN 1.128 nan 8.310 nan 0.000 0.470 1066 K N 0.426 120.825 120.400 -0.001 0.000 2.501 1066 K HA 0.495 4.811 4.320 -0.008 0.000 0.252 1066 K C -1.649 174.956 176.600 0.009 0.000 0.934 1066 K CA -0.227 56.064 56.287 0.007 0.000 0.797 1066 K CB 1.837 34.347 32.500 0.017 0.000 1.270 1066 K HN 0.766 nan 8.250 nan 0.000 0.431 1067 E N 2.166 122.371 120.200 0.008 0.000 2.231 1067 E HA 0.449 4.794 4.350 -0.008 0.000 0.277 1067 E C -0.607 175.998 176.600 0.008 0.000 0.999 1067 E CA -1.194 55.215 56.400 0.015 0.000 0.827 1067 E CB 1.750 31.457 29.700 0.011 0.000 1.101 1067 E HN 0.450 nan 8.360 nan 0.000 0.393 1068 V N -0.397 119.531 119.914 0.022 0.000 2.914 1068 V HA 0.530 4.645 4.120 -0.008 0.000 0.314 1068 V C -0.658 175.440 176.094 0.007 0.000 1.084 1068 V CA -1.069 61.226 62.300 -0.008 0.000 0.963 1068 V CB 1.869 33.664 31.823 -0.047 0.000 1.025 1068 V HN 0.622 nan 8.190 nan 0.000 0.432 1069 K N 3.465 123.851 120.400 -0.025 0.000 2.213 1069 K HA 0.634 4.949 4.320 -0.008 0.000 0.270 1069 K C -1.136 175.440 176.600 -0.041 0.000 1.002 1069 K CA -0.748 55.526 56.287 -0.022 0.000 0.868 1069 K CB 1.393 33.879 32.500 -0.024 0.000 1.093 1069 K HN 0.844 nan 8.250 nan 0.000 0.454 1070 I N 4.333 124.881 120.570 -0.036 0.000 2.306 1070 I HA 0.134 4.299 4.170 -0.008 0.000 0.288 1070 I C -0.179 175.911 176.117 -0.045 0.000 1.036 1070 I CA -0.709 60.559 61.300 -0.055 0.000 1.221 1070 I CB 1.040 38.985 38.000 -0.092 0.000 1.385 1070 I HN 0.643 nan 8.210 nan 0.000 0.472 1071 N N 5.314 123.991 118.700 -0.038 0.000 2.444 1071 N HA 0.088 4.823 4.740 -0.008 0.000 0.255 1071 N C -0.279 175.218 175.510 -0.021 0.000 1.255 1071 N CA -0.588 52.446 53.050 -0.026 0.000 0.933 1071 N CB 0.677 39.152 38.487 -0.021 0.000 1.143 1071 N HN 0.454 nan 8.380 nan 0.000 0.453 1072 E N 1.067 121.257 120.200 -0.017 0.000 2.392 1072 E HA -0.076 4.270 4.350 -0.008 0.000 0.264 1072 E C -0.248 176.348 176.600 -0.005 0.000 1.024 1072 E CA 0.128 56.521 56.400 -0.012 0.000 0.903 1072 E CB 0.377 30.071 29.700 -0.010 0.000 0.963 1072 E HN 0.498 nan 8.360 nan 0.000 0.432 1073 E N 0.598 120.797 120.200 -0.001 0.000 2.493 1073 E HA 0.197 4.542 4.350 -0.008 0.000 0.255 1073 E C -0.777 175.825 176.600 0.004 0.000 0.999 1073 E CA 0.054 56.457 56.400 0.005 0.000 0.934 1073 E CB 0.218 29.922 29.700 0.007 0.000 0.940 1073 E HN 0.534 nan 8.360 nan 0.000 0.473 1074 A N 0.000 122.823 122.820 0.005 0.000 2.254 1074 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 1074 A CA 0.000 nan 52.037 nan 0.000 0.836 1074 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 1074 A HN 0.000 nan 8.150 nan 0.000 0.486