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 3lxj_1_B DATA FIRST_RESID 951 DATA SEQUENCE SMEDQEENTL RELRLFLRDV TKRLATDKRF NIFSKPVDIE EVSDYLEVIK DATA SEQUENCE EPMDLSTVIT KIDKHNYLTA KDFLKDIDLI CSNALEYNPD KDPGDKIIRH DATA SEQUENCE RACTLKDTAH AIIAAELDPE FNKLCEEIKE ARIKR 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 951 S HA 0.000 nan 4.470 nan 0.000 0.327 951 S C 0.000 174.602 174.600 0.003 0.000 1.055 951 S CA 0.000 58.203 58.200 0.005 0.000 1.107 951 S CB 0.000 63.202 63.200 0.003 0.000 0.593 952 M N 2.247 121.848 119.600 0.001 0.000 2.088 952 M HA -0.064 4.416 4.480 -0.000 0.000 0.256 952 M C 1.450 177.749 176.300 -0.001 0.000 1.071 952 M CA 2.885 58.184 55.300 -0.002 0.000 1.097 952 M CB -0.683 31.915 32.600 -0.003 0.000 1.315 952 M HN 0.527 nan 8.290 nan 0.000 0.406 953 E N -0.263 119.939 120.200 0.002 0.000 2.216 953 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 953 E C 1.677 178.283 176.600 0.010 0.000 0.988 953 E CA 1.071 57.474 56.400 0.006 0.000 0.834 953 E CB -0.196 29.510 29.700 0.010 0.000 0.772 953 E HN 0.567 nan 8.360 nan 0.000 0.479 954 D N 0.884 121.291 120.400 0.011 0.000 2.092 954 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 954 D C 1.990 178.297 176.300 0.011 0.000 0.994 954 D CA 0.998 55.007 54.000 0.014 0.000 0.828 954 D CB -0.193 40.614 40.800 0.012 0.000 0.963 954 D HN 0.093 nan 8.370 nan 0.000 0.450 955 Q N 0.548 120.351 119.800 0.005 0.000 2.084 955 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 955 Q C 2.131 178.128 176.000 -0.005 0.000 0.978 955 Q CA 0.986 56.790 55.803 0.002 0.000 0.844 955 Q CB -0.236 28.501 28.738 -0.002 0.000 0.898 955 Q HN 0.543 nan 8.270 nan 0.000 0.426 956 E N 0.403 120.597 120.200 -0.010 0.000 2.051 956 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 956 E C 1.968 178.559 176.600 -0.015 0.000 0.991 956 E CA 0.676 57.064 56.400 -0.021 0.000 0.799 956 E CB 0.082 29.771 29.700 -0.019 0.000 0.748 956 E HN 0.244 nan 8.360 nan 0.000 0.449 957 E N 0.779 120.980 120.200 0.002 0.000 2.110 957 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 957 E C 1.753 178.357 176.600 0.008 0.000 0.988 957 E CA 0.615 57.020 56.400 0.007 0.000 0.804 957 E CB -0.248 29.471 29.700 0.033 0.000 0.745 957 E HN 0.213 nan 8.360 nan 0.000 0.458 958 N N 0.069 118.779 118.700 0.016 0.000 2.149 958 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 958 N C 1.798 177.336 175.510 0.046 0.000 1.019 958 N CA 1.489 54.556 53.050 0.028 0.000 0.857 958 N CB -0.576 37.928 38.487 0.028 0.000 0.997 958 N HN 0.142 nan 8.380 nan 0.000 0.426 959 T N 1.636 116.207 114.554 0.029 0.000 2.770 959 T HA 0.084 4.434 4.350 -0.000 0.000 0.263 959 T C 2.136 176.871 174.700 0.058 0.000 1.039 959 T CA 0.472 62.598 62.100 0.043 0.000 1.142 959 T CB -0.185 68.633 68.868 -0.084 0.000 0.868 959 T HN 0.114 nan 8.240 nan 0.000 0.435 960 L N 0.657 121.875 121.223 -0.007 0.000 2.079 960 L HA -0.088 4.251 4.340 -0.000 0.000 0.210 960 L C 2.815 179.681 176.870 -0.008 0.000 1.081 960 L CA 1.330 56.160 54.840 -0.016 0.000 0.752 960 L CB -0.542 41.476 42.059 -0.069 0.000 0.896 960 L HN 0.157 nan 8.230 nan 0.000 0.433 961 R N 0.579 121.071 120.500 -0.013 0.000 2.091 961 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 961 R C 2.129 178.460 176.300 0.052 0.000 1.136 961 R CA 1.764 57.862 56.100 -0.002 0.000 0.959 961 R CB -0.069 30.238 30.300 0.012 0.000 0.856 961 R HN 0.431 nan 8.270 nan 0.000 0.437 962 E N 0.085 120.352 120.200 0.112 0.000 2.150 962 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 962 E C 1.894 178.583 176.600 0.148 0.000 0.985 962 E CA 0.995 57.468 56.400 0.121 0.000 0.814 962 E CB -0.087 29.716 29.700 0.172 0.000 0.752 962 E HN 0.204 nan 8.360 nan 0.000 0.466 963 L N 1.415 122.804 121.223 0.276 0.000 1.994 963 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 963 L C 2.125 179.083 176.870 0.147 0.000 1.071 963 L CA 1.725 56.731 54.840 0.278 0.000 0.745 963 L CB -0.196 42.029 42.059 0.276 0.000 0.892 963 L HN -0.075 nan 8.230 nan 0.000 0.431 964 R N -0.652 119.891 120.500 0.073 0.000 2.133 964 R HA -0.227 4.113 4.340 -0.000 0.000 0.247 964 R C 2.328 178.634 176.300 0.009 0.000 1.151 964 R CA 1.970 58.084 56.100 0.022 0.000 0.971 964 R CB -0.844 29.450 30.300 -0.011 0.000 0.866 964 R HN 0.447 nan 8.270 nan 0.000 0.447 965 L N 0.077 121.319 121.223 0.032 0.000 2.027 965 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 965 L C 2.310 179.191 176.870 0.017 0.000 1.074 965 L CA 1.283 56.135 54.840 0.019 0.000 0.745 965 L CB -0.292 41.781 42.059 0.024 0.000 0.898 965 L HN 0.073 nan 8.230 nan 0.000 0.433 966 F N 0.370 120.245 119.950 -0.125 0.000 2.102 966 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 966 F C 2.022 177.695 175.800 -0.210 0.000 1.105 966 F CA 1.724 59.625 58.000 -0.166 0.000 1.239 966 F CB -0.370 38.509 39.000 -0.203 0.000 0.991 966 F HN -0.037 nan 8.300 nan 0.000 0.474 967 L N -0.138 120.847 121.223 -0.397 0.000 2.131 967 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 967 L C 2.609 179.189 176.870 -0.484 0.000 1.092 967 L CA 1.239 55.642 54.840 -0.728 0.000 0.759 967 L CB -0.625 41.045 42.059 -0.647 0.000 0.903 967 L HN 0.107 nan 8.230 nan 0.000 0.435 968 R N 0.051 120.407 120.500 -0.241 0.000 2.066 968 R HA -0.183 4.157 4.340 -0.000 0.000 0.232 968 R C 1.990 178.210 176.300 -0.133 0.000 1.131 968 R CA 1.788 57.814 56.100 -0.123 0.000 0.955 968 R CB -0.368 29.901 30.300 -0.051 0.000 0.851 968 R HN 0.268 nan 8.270 nan 0.000 0.432 969 D N -0.023 120.279 120.400 -0.163 0.000 2.123 969 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 969 D C 1.679 177.877 176.300 -0.171 0.000 0.992 969 D CA 1.093 55.011 54.000 -0.136 0.000 0.833 969 D CB 0.169 40.898 40.800 -0.118 0.000 0.954 969 D HN -0.048 nan 8.370 nan 0.000 0.455 970 V N -0.085 119.631 119.914 -0.329 0.000 2.261 970 V HA -0.251 3.868 4.120 -0.000 0.000 0.246 970 V C 2.532 178.568 176.094 -0.097 0.000 1.047 970 V CA 2.183 64.305 62.300 -0.296 0.000 1.015 970 V CB -0.861 30.617 31.823 -0.575 0.000 0.642 970 V HN 0.337 nan 8.190 nan 0.000 0.446 971 T N -0.702 113.811 114.554 -0.069 0.000 2.821 971 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 971 T C 1.951 176.682 174.700 0.051 0.000 1.046 971 T CA 1.308 63.449 62.100 0.068 0.000 1.139 971 T CB -0.172 68.766 68.868 0.116 0.000 0.871 971 T HN 0.420 nan 8.240 nan 0.000 0.454 972 K N 0.857 121.266 120.400 0.014 0.000 2.002 972 K HA -0.012 4.308 4.320 -0.000 0.000 0.209 972 K C 2.637 179.263 176.600 0.043 0.000 1.048 972 K CA 1.053 57.355 56.287 0.026 0.000 0.930 972 K CB -0.155 32.348 32.500 0.004 0.000 0.714 972 K HN 0.200 nan 8.250 nan 0.000 0.438 973 R N 0.726 121.243 120.500 0.028 0.000 2.127 973 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 973 R C 2.301 178.674 176.300 0.122 0.000 1.134 973 R CA 1.157 57.289 56.100 0.053 0.000 0.975 973 R CB -0.309 30.010 30.300 0.032 0.000 0.865 973 R HN 0.195 nan 8.270 nan 0.000 0.447 974 L N -0.632 120.682 121.223 0.151 0.000 2.156 974 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 974 L C 2.488 179.560 176.870 0.336 0.000 1.095 974 L CA 0.914 55.928 54.840 0.289 0.000 0.770 974 L CB -0.368 41.767 42.059 0.128 0.000 0.914 974 L HN 0.184 nan 8.230 nan 0.000 0.439 975 A N -0.103 122.829 122.820 0.186 0.000 2.067 975 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 975 A C 2.274 179.927 177.584 0.114 0.000 1.156 975 A CA 1.517 53.647 52.037 0.155 0.000 0.683 975 A CB -0.613 18.448 19.000 0.101 0.000 0.808 975 A HN 0.471 nan 8.150 nan 0.000 0.455 976 T N -2.874 111.735 114.554 0.091 0.000 3.081 976 T HA 0.049 4.399 4.350 -0.000 0.000 0.250 976 T C 0.439 175.150 174.700 0.018 0.000 1.100 976 T CA 0.255 62.382 62.100 0.045 0.000 1.038 976 T CB -0.206 68.682 68.868 0.032 0.000 0.962 976 T HN 0.289 nan 8.240 nan 0.000 0.516 977 D N 1.705 122.120 120.400 0.025 0.000 2.343 977 D HA 0.119 4.759 4.640 -0.000 0.000 0.255 977 D C 0.936 177.135 176.300 -0.167 0.000 1.187 977 D CA -0.231 53.702 54.000 -0.112 0.000 0.875 977 D CB 1.147 41.805 40.800 -0.237 0.000 1.136 977 D HN -0.020 nan 8.370 nan 0.000 0.469 978 K N 3.903 124.207 120.400 -0.159 0.000 2.034 978 K HA -0.220 4.100 4.320 -0.000 0.000 0.214 978 K C 1.888 178.379 176.600 -0.181 0.000 1.051 978 K CA 1.212 57.419 56.287 -0.133 0.000 0.931 978 K CB -0.234 32.201 32.500 -0.109 0.000 0.715 978 K HN 0.525 nan 8.250 nan 0.000 0.446 979 R N -0.150 120.156 120.500 -0.323 0.000 2.154 979 R HA -0.148 4.192 4.340 -0.000 0.000 0.248 979 R C 1.914 178.142 176.300 -0.120 0.000 1.155 979 R CA 1.520 57.429 56.100 -0.318 0.000 0.979 979 R CB -0.317 29.682 30.300 -0.503 0.000 0.869 979 R HN 0.171 nan 8.270 nan 0.000 0.452 980 F N 0.444 120.421 119.950 0.044 0.000 2.693 980 F HA 0.099 4.626 4.527 -0.000 0.000 0.303 980 F C 1.808 177.606 175.800 -0.003 0.000 1.097 980 F CA -0.939 57.122 58.000 0.103 0.000 1.330 980 F CB -0.904 38.214 39.000 0.195 0.000 1.067 980 F HN 0.034 nan 8.300 nan 0.000 0.565 981 N N 2.687 121.424 118.700 0.061 0.000 2.037 981 N HA -0.241 4.499 4.740 -0.000 0.000 0.196 981 N C 1.903 177.374 175.510 -0.065 0.000 1.034 981 N CA 2.224 55.275 53.050 0.001 0.000 0.861 981 N CB -0.279 38.184 38.487 -0.042 0.000 1.039 981 N HN 0.501 nan 8.380 nan 0.000 0.427 982 I N -3.076 117.357 120.570 -0.228 0.000 2.850 982 I HA -0.118 4.052 4.170 -0.000 0.000 0.266 982 I C 0.577 176.513 176.117 -0.301 0.000 1.257 982 I CA 1.061 62.163 61.300 -0.329 0.000 1.465 982 I CB -0.526 37.189 38.000 -0.476 0.000 1.091 982 I HN -0.124 nan 8.210 nan 0.000 0.467 983 F N 1.293 121.271 119.950 0.045 0.000 2.678 983 F HA 0.188 4.715 4.527 -0.000 0.000 0.305 983 F C 2.531 178.338 175.800 0.011 0.000 1.090 983 F CA 0.105 58.115 58.000 0.016 0.000 1.272 983 F CB -0.428 38.580 39.000 0.013 0.000 1.060 983 F HN 0.163 nan 8.300 nan 0.000 0.576 984 S N -1.020 114.777 115.700 0.162 0.000 2.522 984 S HA 0.094 4.564 4.470 -0.000 0.000 0.227 984 S C 0.645 175.287 174.600 0.069 0.000 0.986 984 S CA 0.281 58.551 58.200 0.116 0.000 0.929 984 S CB -0.051 63.203 63.200 0.090 0.000 0.769 984 S HN 0.228 nan 8.310 nan 0.000 0.529 985 K N 0.704 121.133 120.400 0.048 0.000 2.509 985 K HA 0.534 4.854 4.320 -0.000 0.000 0.266 985 K C -3.209 173.389 176.600 -0.003 0.000 0.987 985 K CA -2.560 53.737 56.287 0.017 0.000 0.868 985 K CB 1.589 34.087 32.500 -0.003 0.000 1.421 985 K HN -0.100 nan 8.250 nan 0.000 0.444 986 P HA -0.026 nan 4.420 nan 0.000 0.269 986 P C -0.704 176.524 177.300 -0.120 0.000 1.217 986 P CA -0.382 62.687 63.100 -0.051 0.000 0.783 986 P CB 0.386 32.065 31.700 -0.035 0.000 0.898 987 V N 0.257 120.029 119.914 -0.236 0.000 2.555 987 V HA 0.206 4.326 4.120 -0.000 0.000 0.286 987 V C 1.039 176.985 176.094 -0.247 0.000 1.044 987 V CA 0.408 62.481 62.300 -0.377 0.000 1.026 987 V CB -0.023 31.245 31.823 -0.925 0.000 0.981 987 V HN 0.705 nan 8.190 nan 0.000 0.480 988 D N 3.264 123.555 120.400 -0.182 0.000 2.357 988 D HA 0.432 5.072 4.640 -0.000 0.000 0.265 988 D C 1.003 177.245 176.300 -0.095 0.000 1.334 988 D CA 0.362 54.297 54.000 -0.108 0.000 0.984 988 D CB 0.686 41.439 40.800 -0.078 0.000 1.077 988 D HN 0.850 nan 8.370 nan 0.000 0.514 989 I N 0.165 120.700 120.570 -0.059 0.000 2.850 989 I HA 0.272 4.441 4.170 -0.000 0.000 0.266 989 I C 2.401 178.519 176.117 0.003 0.000 1.257 989 I CA 2.295 63.589 61.300 -0.010 0.000 1.465 989 I CB -1.643 36.372 38.000 0.025 0.000 1.091 989 I HN 0.813 nan 8.210 nan 0.000 0.467 990 E N 0.468 120.661 120.200 -0.010 0.000 2.042 990 E HA -0.006 4.344 4.350 -0.000 0.000 0.189 990 E C 2.219 178.816 176.600 -0.004 0.000 0.974 990 E CA 1.753 58.151 56.400 -0.002 0.000 0.806 990 E CB -1.110 28.587 29.700 -0.005 0.000 0.769 990 E HN 0.976 nan 8.360 nan 0.000 0.451 991 E N -0.198 119.989 120.200 -0.022 0.000 2.051 991 E HA 0.280 4.630 4.350 -0.000 0.000 0.192 991 E C 1.679 178.270 176.600 -0.015 0.000 0.991 991 E CA 1.396 57.783 56.400 -0.022 0.000 0.799 991 E CB -0.863 28.812 29.700 -0.041 0.000 0.748 991 E HN 1.251 nan 8.360 nan 0.000 0.449 992 V N 0.127 120.018 119.914 -0.038 0.000 2.192 992 V HA 0.737 4.857 4.120 -0.000 0.000 0.264 992 V C 1.844 177.962 176.094 0.040 0.000 1.155 992 V CA 0.842 63.132 62.300 -0.016 0.000 1.005 992 V CB -0.290 31.451 31.823 -0.136 0.000 1.201 992 V HN 0.516 nan 8.190 nan 0.000 0.468 993 S N 1.991 117.730 115.700 0.066 0.000 2.389 993 S HA -0.225 4.245 4.470 -0.000 0.000 0.231 993 S C 1.531 176.200 174.600 0.114 0.000 1.052 993 S CA 2.528 60.774 58.200 0.077 0.000 1.053 993 S CB -0.383 62.858 63.200 0.069 0.000 0.886 993 S HN 1.431 nan 8.310 nan 0.000 0.456 994 D N -1.295 119.212 120.400 0.178 0.000 2.395 994 D HA 0.441 5.081 4.640 -0.000 0.000 0.226 994 D C 1.111 177.579 176.300 0.280 0.000 1.146 994 D CA 0.022 54.153 54.000 0.219 0.000 0.830 994 D CB -0.712 40.238 40.800 0.251 0.000 0.958 994 D HN 0.703 nan 8.370 nan 0.000 0.501 995 Y N 0.331 120.656 120.300 0.040 0.000 2.153 995 Y HA 0.085 4.635 4.550 -0.000 0.000 0.289 995 Y C 2.962 178.880 175.900 0.030 0.000 1.127 995 Y CA 2.034 60.095 58.100 -0.064 0.000 1.131 995 Y CB 0.018 38.350 38.460 -0.214 0.000 0.995 995 Y HN 0.281 nan 8.280 nan 0.000 0.505 996 L N -0.880 120.393 121.223 0.083 0.000 2.376 996 L HA -0.032 4.308 4.340 -0.000 0.000 0.219 996 L C 1.899 178.764 176.870 -0.007 0.000 1.133 996 L CA 1.998 56.847 54.840 0.016 0.000 0.816 996 L CB -1.521 40.578 42.059 0.067 0.000 0.933 996 L HN 0.307 nan 8.230 nan 0.000 0.449 997 E N -0.774 119.440 120.200 0.023 0.000 2.153 997 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 997 E C 2.227 178.826 176.600 -0.003 0.000 0.988 997 E CA 1.412 57.825 56.400 0.021 0.000 0.811 997 E CB -0.061 29.668 29.700 0.048 0.000 0.746 997 E HN 0.772 nan 8.360 nan 0.000 0.466 998 V N -0.259 119.645 119.914 -0.017 0.000 2.627 998 V HA 0.148 4.268 4.120 -0.000 0.000 0.239 998 V C 0.937 176.970 176.094 -0.101 0.000 1.077 998 V CA 0.353 62.631 62.300 -0.035 0.000 1.103 998 V CB 0.171 32.014 31.823 0.034 0.000 0.802 998 V HN 0.330 nan 8.190 nan 0.000 0.482 999 I N 1.827 122.252 120.570 -0.241 0.000 2.304 999 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 999 I C 1.308 177.334 176.117 -0.151 0.000 1.018 999 I CA 0.027 61.172 61.300 -0.258 0.000 1.260 999 I CB 0.638 38.320 38.000 -0.530 0.000 1.390 999 I HN 0.256 nan 8.210 nan 0.000 0.475 1000 K N 5.835 126.190 120.400 -0.076 0.000 2.167 1000 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 1000 K C 0.714 177.305 176.600 -0.015 0.000 1.052 1000 K CA 0.983 57.248 56.287 -0.036 0.000 0.956 1000 K CB -0.175 32.310 32.500 -0.024 0.000 0.735 1000 K HN 0.727 nan 8.250 nan 0.000 0.451 1001 E N 1.282 121.476 120.200 -0.010 0.000 2.489 1001 E HA 0.237 4.587 4.350 -0.000 0.000 0.232 1001 E C -2.772 173.851 176.600 0.039 0.000 0.990 1001 E CA -2.197 54.211 56.400 0.014 0.000 0.768 1001 E CB 1.527 31.232 29.700 0.008 0.000 1.270 1001 E HN 0.228 nan 8.360 nan 0.000 0.423 1002 P HA 0.168 nan 4.420 nan 0.000 0.270 1002 P C -0.565 176.788 177.300 0.089 0.000 1.223 1002 P CA -0.345 62.849 63.100 0.156 0.000 0.785 1002 P CB 0.483 32.306 31.700 0.206 0.000 0.923 1003 M N 1.661 121.311 119.600 0.082 0.000 2.484 1003 M HA 0.335 4.815 4.480 -0.000 0.000 0.292 1003 M C -2.376 173.938 176.300 0.025 0.000 1.123 1003 M CA -0.316 55.006 55.300 0.036 0.000 0.910 1003 M CB 1.541 34.144 32.600 0.006 0.000 1.782 1003 M HN 0.531 nan 8.290 nan 0.000 0.512 1004 D N 3.029 123.440 120.400 0.019 0.000 2.643 1004 D HA 0.326 4.966 4.640 -0.000 0.000 0.283 1004 D C -0.068 176.247 176.300 0.026 0.000 1.242 1004 D CA -0.597 53.421 54.000 0.030 0.000 0.863 1004 D CB 0.686 41.517 40.800 0.052 0.000 1.382 1004 D HN 0.690 nan 8.370 nan 0.000 0.444 1005 L N 0.363 121.613 121.223 0.045 0.000 2.131 1005 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 1005 L C 2.613 179.524 176.870 0.068 0.000 1.092 1005 L CA 2.003 56.873 54.840 0.050 0.000 0.759 1005 L CB -0.588 41.516 42.059 0.075 0.000 0.903 1005 L HN 0.538 nan 8.230 nan 0.000 0.435 1006 S N -1.591 114.145 115.700 0.060 0.000 2.395 1006 S HA -0.132 4.337 4.470 -0.000 0.000 0.225 1006 S C 1.933 176.567 174.600 0.057 0.000 1.027 1006 S CA 1.273 59.506 58.200 0.056 0.000 0.965 1006 S CB -0.491 62.734 63.200 0.041 0.000 0.812 1006 S HN 0.306 nan 8.310 nan 0.000 0.482 1007 T N 2.300 116.885 114.554 0.052 0.000 2.788 1007 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 1007 T C 1.830 176.581 174.700 0.085 0.000 1.044 1007 T CA 1.398 63.530 62.100 0.053 0.000 1.139 1007 T CB -0.569 68.326 68.868 0.043 0.000 0.867 1007 T HN 0.278 nan 8.240 nan 0.000 0.454 1008 V N 1.628 121.609 119.914 0.112 0.000 2.343 1008 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 1008 V C 2.470 178.714 176.094 0.249 0.000 1.051 1008 V CA 1.115 63.542 62.300 0.211 0.000 1.036 1008 V CB -0.523 31.393 31.823 0.155 0.000 0.654 1008 V HN 0.432 nan 8.190 nan 0.000 0.451 1009 I N 0.090 120.758 120.570 0.163 0.000 2.127 1009 I HA -0.251 3.919 4.170 -0.000 0.000 0.241 1009 I C 2.591 178.772 176.117 0.106 0.000 1.075 1009 I CA 2.110 63.490 61.300 0.132 0.000 1.334 1009 I CB -1.590 36.463 38.000 0.088 0.000 1.040 1009 I HN 0.318 nan 8.210 nan 0.000 0.405 1010 T N 1.139 115.738 114.554 0.076 0.000 2.665 1010 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 1010 T C 1.928 176.647 174.700 0.032 0.000 1.035 1010 T CA 1.621 63.749 62.100 0.047 0.000 1.151 1010 T CB -0.157 68.728 68.868 0.029 0.000 0.862 1010 T HN 0.325 nan 8.240 nan 0.000 0.438 1011 K N 0.222 120.637 120.400 0.025 0.000 2.148 1011 K HA 0.040 4.360 4.320 -0.000 0.000 0.204 1011 K C 2.200 178.718 176.600 -0.137 0.000 1.050 1011 K CA 0.935 57.156 56.287 -0.111 0.000 0.942 1011 K CB -0.273 32.092 32.500 -0.225 0.000 0.724 1011 K HN 0.372 nan 8.250 nan 0.000 0.446 1012 I N 1.495 122.124 120.570 0.098 0.000 2.142 1012 I HA -0.323 3.847 4.170 -0.000 0.000 0.240 1012 I C 2.497 178.681 176.117 0.113 0.000 1.078 1012 I CA 1.373 62.773 61.300 0.167 0.000 1.343 1012 I CB -0.408 37.717 38.000 0.209 0.000 1.046 1012 I HN 0.273 nan 8.210 nan 0.000 0.405 1013 D N 1.660 122.124 120.400 0.107 0.000 2.116 1013 D HA -0.240 4.400 4.640 -0.000 0.000 0.193 1013 D C 1.684 178.089 176.300 0.174 0.000 0.998 1013 D CA 1.464 55.541 54.000 0.128 0.000 0.836 1013 D CB 0.007 40.851 40.800 0.074 0.000 0.951 1013 D HN 0.326 nan 8.370 nan 0.000 0.449 1014 K N -0.530 119.916 120.400 0.076 0.000 2.611 1014 K HA -0.067 4.253 4.320 -0.000 0.000 0.193 1014 K C -0.118 176.536 176.600 0.091 0.000 1.026 1014 K CA 0.089 56.386 56.287 0.016 0.000 1.063 1014 K CB -0.104 32.373 32.500 -0.039 0.000 0.839 1014 K HN 0.254 nan 8.250 nan 0.000 0.505 1015 H N -1.195 117.839 119.070 -0.059 0.000 2.899 1015 H HA -0.156 4.400 4.556 -0.000 0.000 0.282 1015 H C 0.698 175.971 175.328 -0.091 0.000 1.198 1015 H CA 0.628 56.650 56.048 -0.044 0.000 1.140 1015 H CB -2.143 27.608 29.762 -0.019 0.000 1.317 1015 H HN 0.337 nan 8.280 nan 0.000 0.375 1016 N N -0.292 118.338 118.700 -0.117 0.000 2.244 1016 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 1016 N C 0.043 175.416 175.510 -0.227 0.000 1.016 1016 N CA 1.022 53.915 53.050 -0.261 0.000 0.866 1016 N CB 0.085 38.291 38.487 -0.468 0.000 0.980 1016 N HN 0.404 nan 8.380 nan 0.000 0.430 1017 Y N -0.082 120.268 120.300 0.085 0.000 2.335 1017 Y HA 0.307 4.857 4.550 -0.000 0.000 0.339 1017 Y C 0.752 176.680 175.900 0.045 0.000 0.987 1017 Y CA -0.733 57.416 58.100 0.082 0.000 1.140 1017 Y CB 1.003 39.541 38.460 0.129 0.000 1.173 1017 Y HN -0.206 nan 8.280 nan 0.000 0.486 1018 L N 1.936 123.271 121.223 0.187 0.000 2.616 1018 L HA 0.217 4.557 4.340 -0.000 0.000 0.229 1018 L C 0.684 177.603 176.870 0.082 0.000 1.110 1018 L CA 0.235 55.131 54.840 0.094 0.000 0.884 1018 L CB -0.073 42.017 42.059 0.053 0.000 1.115 1018 L HN 0.770 nan 8.230 nan 0.000 0.481 1019 T N -6.144 108.486 114.554 0.126 0.000 2.883 1019 T HA 0.635 4.985 4.350 -0.000 0.000 0.301 1019 T C 0.931 175.704 174.700 0.120 0.000 1.158 1019 T CA -0.233 61.925 62.100 0.096 0.000 1.007 1019 T CB 1.661 70.570 68.868 0.068 0.000 1.186 1019 T HN -0.150 nan 8.240 nan 0.000 0.499 1020 A N 1.150 124.043 122.820 0.121 0.000 1.948 1020 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 1020 A C 2.206 179.862 177.584 0.121 0.000 1.177 1020 A CA 2.192 54.311 52.037 0.136 0.000 0.636 1020 A CB -0.927 18.175 19.000 0.169 0.000 0.815 1020 A HN 0.958 nan 8.150 nan 0.000 0.449 1021 K N -0.570 119.882 120.400 0.086 0.000 2.097 1021 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 1021 K C 1.230 177.854 176.600 0.041 0.000 1.049 1021 K CA 1.638 57.960 56.287 0.058 0.000 0.933 1021 K CB -0.189 32.346 32.500 0.059 0.000 0.717 1021 K HN 0.453 nan 8.250 nan 0.000 0.442 1022 D N -0.074 120.372 120.400 0.077 0.000 2.183 1022 D HA -0.147 4.493 4.640 -0.000 0.000 0.203 1022 D C 1.656 177.937 176.300 -0.032 0.000 0.969 1022 D CA 0.756 54.824 54.000 0.113 0.000 0.842 1022 D CB -0.116 40.835 40.800 0.252 0.000 0.957 1022 D HN 0.203 nan 8.370 nan 0.000 0.484 1023 F N 1.931 121.612 119.950 -0.449 0.000 2.051 1023 F HA -0.167 4.360 4.527 -0.000 0.000 0.296 1023 F C 2.200 177.718 175.800 -0.469 0.000 1.122 1023 F CA 1.243 58.693 58.000 -0.917 0.000 1.201 1023 F CB -0.513 38.045 39.000 -0.736 0.000 0.978 1023 F HN -0.170 nan 8.300 nan 0.000 0.472 1024 L N 0.401 121.413 121.223 -0.351 0.000 2.129 1024 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 1024 L C 2.440 179.131 176.870 -0.297 0.000 1.087 1024 L CA 1.598 56.178 54.840 -0.434 0.000 0.757 1024 L CB -0.815 41.031 42.059 -0.355 0.000 0.896 1024 L HN 0.150 nan 8.230 nan 0.000 0.434 1025 K N -0.308 119.990 120.400 -0.171 0.000 2.211 1025 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 1025 K C 1.512 178.036 176.600 -0.126 0.000 1.047 1025 K CA 1.268 57.501 56.287 -0.090 0.000 0.935 1025 K CB -0.085 32.404 32.500 -0.017 0.000 0.728 1025 K HN 0.295 nan 8.250 nan 0.000 0.452 1026 D N 0.364 120.632 120.400 -0.219 0.000 2.213 1026 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 1026 D C 1.790 177.913 176.300 -0.295 0.000 0.961 1026 D CA 0.584 54.463 54.000 -0.202 0.000 0.853 1026 D CB 0.157 40.881 40.800 -0.126 0.000 0.967 1026 D HN 0.030 nan 8.370 nan 0.000 0.496 1027 I N 1.426 121.720 120.570 -0.460 0.000 2.252 1027 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 1027 I C 1.602 177.552 176.117 -0.278 0.000 1.102 1027 I CA 1.130 62.173 61.300 -0.427 0.000 1.385 1027 I CB -1.006 36.681 38.000 -0.522 0.000 1.064 1027 I HN -0.065 nan 8.210 nan 0.000 0.414 1028 D N 0.782 121.070 120.400 -0.186 0.000 2.182 1028 D HA -0.188 4.451 4.640 -0.000 0.000 0.201 1028 D C 2.158 178.388 176.300 -0.117 0.000 0.986 1028 D CA 0.929 54.869 54.000 -0.100 0.000 0.847 1028 D CB -0.234 40.548 40.800 -0.029 0.000 0.942 1028 D HN 0.196 nan 8.370 nan 0.000 0.467 1029 L N 0.382 121.531 121.223 -0.123 0.000 2.109 1029 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 1029 L C 2.025 178.827 176.870 -0.114 0.000 1.086 1029 L CA 1.080 55.865 54.840 -0.092 0.000 0.760 1029 L CB -0.284 41.736 42.059 -0.065 0.000 0.910 1029 L HN -0.024 nan 8.230 nan 0.000 0.437 1030 I N -1.296 119.164 120.570 -0.184 0.000 2.286 1030 I HA -0.361 3.809 4.170 -0.000 0.000 0.248 1030 I C 2.759 178.673 176.117 -0.339 0.000 1.115 1030 I CA 1.410 62.559 61.300 -0.252 0.000 1.392 1030 I CB -0.522 37.250 38.000 -0.381 0.000 1.065 1030 I HN 0.514 nan 8.210 nan 0.000 0.418 1031 C N 0.429 119.530 119.300 -0.332 0.000 2.466 1031 C HA -0.075 4.385 4.460 -0.000 0.000 0.278 1031 C C 3.275 178.189 174.990 -0.126 0.000 1.288 1031 C CA 1.136 59.981 59.018 -0.288 0.000 1.722 1031 C CB -0.999 26.596 27.740 -0.242 0.000 2.017 1031 C HN 0.625 nan 8.230 nan 0.000 0.488 1032 S N 0.846 116.491 115.700 -0.092 0.000 2.496 1032 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 1032 S C 1.486 176.081 174.600 -0.008 0.000 0.996 1032 S CA 1.093 59.268 58.200 -0.041 0.000 0.927 1032 S CB -0.659 62.516 63.200 -0.042 0.000 0.774 1032 S HN 0.693 nan 8.310 nan 0.000 0.524 1033 N N 2.936 121.636 118.700 -0.000 0.000 2.092 1033 N HA 0.149 4.889 4.740 -0.000 0.000 0.189 1033 N C 2.156 177.746 175.510 0.134 0.000 1.040 1033 N CA 1.610 54.695 53.050 0.057 0.000 0.845 1033 N CB -1.276 37.267 38.487 0.094 0.000 1.017 1033 N HN 0.515 nan 8.380 nan 0.000 0.426 1034 A N 1.999 124.909 122.820 0.150 0.000 1.915 1034 A HA -0.186 4.133 4.320 -0.000 0.000 0.220 1034 A C 2.307 180.006 177.584 0.193 0.000 1.198 1034 A CA 1.424 53.606 52.037 0.241 0.000 0.647 1034 A CB -1.081 18.077 19.000 0.264 0.000 0.825 1034 A HN 0.281 nan 8.150 nan 0.000 0.456 1035 L N -1.151 120.136 121.223 0.107 0.000 2.079 1035 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 1035 L C 2.652 179.566 176.870 0.073 0.000 1.081 1035 L CA 1.819 56.707 54.840 0.080 0.000 0.752 1035 L CB -0.775 41.305 42.059 0.035 0.000 0.896 1035 L HN 0.556 nan 8.230 nan 0.000 0.433 1036 E N -0.777 119.467 120.200 0.073 0.000 2.046 1036 E HA -0.223 4.127 4.350 -0.000 0.000 0.190 1036 E C 2.044 178.679 176.600 0.059 0.000 0.982 1036 E CA 1.050 57.478 56.400 0.046 0.000 0.800 1036 E CB -0.073 29.644 29.700 0.028 0.000 0.756 1036 E HN 0.397 nan 8.360 nan 0.000 0.449 1037 Y N 1.476 121.794 120.300 0.030 0.000 2.373 1037 Y HA -0.079 4.471 4.550 -0.000 0.000 0.293 1037 Y C -0.042 175.903 175.900 0.075 0.000 1.129 1037 Y CA 1.041 59.173 58.100 0.053 0.000 1.226 1037 Y CB 0.327 38.874 38.460 0.145 0.000 1.000 1037 Y HN -0.077 nan 8.280 nan 0.000 0.549 1038 N N 0.753 119.551 118.700 0.163 0.000 2.841 1038 N HA 0.179 4.919 4.740 -0.000 0.000 0.257 1038 N C -2.468 173.081 175.510 0.065 0.000 1.396 1038 N CA -1.284 51.835 53.050 0.115 0.000 0.823 1038 N CB 1.279 39.885 38.487 0.199 0.000 1.162 1038 N HN 0.091 nan 8.380 nan 0.000 0.503 1039 P HA 0.015 nan 4.420 nan 0.000 0.224 1039 P C 0.439 177.748 177.300 0.015 0.000 1.159 1039 P CA 0.815 63.922 63.100 0.011 0.000 0.824 1039 P CB -0.024 31.666 31.700 -0.016 0.000 0.833 1040 D N 0.530 120.934 120.400 0.007 0.000 2.300 1040 D HA 0.229 4.869 4.640 -0.000 0.000 0.235 1040 D C 1.746 178.055 176.300 0.016 0.000 1.338 1040 D CA 1.150 55.153 54.000 0.005 0.000 0.903 1040 D CB -0.187 40.612 40.800 -0.000 0.000 1.180 1040 D HN 0.170 nan 8.370 nan 0.000 0.485 1041 K N -0.145 120.262 120.400 0.012 0.000 2.116 1041 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 1041 K C 1.254 177.865 176.600 0.018 0.000 1.052 1041 K CA 1.506 57.801 56.287 0.015 0.000 0.952 1041 K CB -0.841 31.665 32.500 0.009 0.000 0.729 1041 K HN 0.898 nan 8.250 nan 0.000 0.446 1042 D N 0.478 120.888 120.400 0.016 0.000 2.515 1042 D HA -0.053 4.587 4.640 -0.000 0.000 0.232 1042 D C -1.784 174.529 176.300 0.022 0.000 1.157 1042 D CA -0.571 53.439 54.000 0.017 0.000 0.871 1042 D CB 1.046 41.855 40.800 0.016 0.000 1.200 1042 D HN 0.163 nan 8.370 nan 0.000 0.466 1043 P HA -0.010 nan 4.420 nan 0.000 0.233 1043 P C 1.361 178.675 177.300 0.023 0.000 1.167 1043 P CA 0.785 63.896 63.100 0.018 0.000 0.770 1043 P CB -0.024 31.681 31.700 0.008 0.000 0.837 1044 G N 0.323 109.139 108.800 0.026 0.000 2.430 1044 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 1044 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 1044 G C 1.172 176.101 174.900 0.049 0.000 1.146 1044 G CA 0.429 45.548 45.100 0.031 0.000 0.793 1044 G HN 0.135 nan 8.290 nan 0.000 0.537 1045 D N 0.559 120.992 120.400 0.055 0.000 2.123 1045 D HA 0.001 4.640 4.640 -0.000 0.000 0.200 1045 D C 2.426 178.778 176.300 0.086 0.000 0.976 1045 D CA 0.681 54.726 54.000 0.075 0.000 0.831 1045 D CB -0.094 40.744 40.800 0.064 0.000 0.974 1045 D HN 0.209 nan 8.370 nan 0.000 0.469 1046 K N 0.174 120.617 120.400 0.072 0.000 2.103 1046 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 1046 K C 2.170 178.838 176.600 0.113 0.000 1.048 1046 K CA 0.703 57.043 56.287 0.087 0.000 0.930 1046 K CB -0.124 32.412 32.500 0.061 0.000 0.716 1046 K HN 0.180 nan 8.250 nan 0.000 0.444 1047 I N 0.840 121.459 120.570 0.081 0.000 2.179 1047 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 1047 I C 2.173 178.368 176.117 0.130 0.000 1.088 1047 I CA 1.307 62.656 61.300 0.082 0.000 1.357 1047 I CB -0.233 37.788 38.000 0.034 0.000 1.051 1047 I HN 0.134 nan 8.210 nan 0.000 0.409 1048 I N 0.149 120.789 120.570 0.116 0.000 2.252 1048 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 1048 I C 2.731 178.996 176.117 0.247 0.000 1.102 1048 I CA 1.327 62.715 61.300 0.147 0.000 1.385 1048 I CB -0.411 37.670 38.000 0.135 0.000 1.064 1048 I HN 0.160 nan 8.210 nan 0.000 0.414 1049 R N -0.507 120.115 120.500 0.203 0.000 2.075 1049 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 1049 R C 2.434 178.847 176.300 0.187 0.000 1.126 1049 R CA 1.132 57.342 56.100 0.184 0.000 0.963 1049 R CB -0.716 29.662 30.300 0.131 0.000 0.858 1049 R HN 0.472 nan 8.270 nan 0.000 0.435 1050 H N 1.506 120.646 119.070 0.117 0.000 2.353 1050 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 1050 H C 1.914 177.345 175.328 0.172 0.000 1.103 1050 H CA 1.793 57.909 56.048 0.114 0.000 1.293 1050 H CB 0.209 30.024 29.762 0.088 0.000 1.372 1050 H HN 0.096 nan 8.280 nan 0.000 0.501 1051 R N -0.012 120.694 120.500 0.343 0.000 2.075 1051 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 1051 R C 2.733 179.316 176.300 0.472 0.000 1.126 1051 R CA 1.059 57.422 56.100 0.438 0.000 0.963 1051 R CB -0.235 30.305 30.300 0.400 0.000 0.858 1051 R HN 0.305 nan 8.270 nan 0.000 0.435 1052 A N 0.663 123.725 122.820 0.403 0.000 1.865 1052 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 1052 A C 2.395 179.934 177.584 -0.075 0.000 1.191 1052 A CA 1.717 53.779 52.037 0.042 0.000 0.623 1052 A CB -1.073 17.941 19.000 0.024 0.000 0.826 1052 A HN 0.483 nan 8.150 nan 0.000 0.444 1053 C N -1.009 118.269 119.300 -0.038 0.000 2.413 1053 C HA -0.092 4.368 4.460 -0.000 0.000 0.276 1053 C C 3.047 177.978 174.990 -0.097 0.000 1.248 1053 C CA 1.611 60.574 59.018 -0.091 0.000 1.742 1053 C CB -1.567 26.107 27.740 -0.110 0.000 2.017 1053 C HN 0.672 nan 8.230 nan 0.000 0.481 1054 T N 1.197 115.706 114.554 -0.075 0.000 2.833 1054 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 1054 T C 1.646 176.373 174.700 0.045 0.000 1.054 1054 T CA 1.204 63.322 62.100 0.031 0.000 1.135 1054 T CB -0.325 68.638 68.868 0.159 0.000 0.869 1054 T HN 0.431 nan 8.240 nan 0.000 0.466 1055 L N 1.476 122.598 121.223 -0.169 0.000 2.056 1055 L HA 0.080 4.420 4.340 -0.000 0.000 0.207 1055 L C 2.287 178.955 176.870 -0.337 0.000 1.078 1055 L CA 1.832 56.276 54.840 -0.660 0.000 0.749 1055 L CB -0.553 40.983 42.059 -0.871 0.000 0.901 1055 L HN 0.061 nan 8.230 nan 0.000 0.433 1056 K N -0.791 119.483 120.400 -0.211 0.000 2.025 1056 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 1056 K C 1.655 178.295 176.600 0.065 0.000 1.049 1056 K CA 1.764 58.008 56.287 -0.071 0.000 0.933 1056 K CB -0.169 32.287 32.500 -0.074 0.000 0.714 1056 K HN 0.337 nan 8.250 nan 0.000 0.438 1057 D N 0.069 120.474 120.400 0.008 0.000 2.178 1057 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 1057 D C 1.728 178.072 176.300 0.074 0.000 0.974 1057 D CA 1.262 55.285 54.000 0.038 0.000 0.841 1057 D CB -0.291 40.509 40.800 -0.001 0.000 0.953 1057 D HN 0.298 nan 8.370 nan 0.000 0.478 1058 T N 0.431 115.021 114.554 0.059 0.000 2.770 1058 T HA -0.048 4.302 4.350 -0.000 0.000 0.263 1058 T C 2.075 176.813 174.700 0.063 0.000 1.039 1058 T CA 1.342 63.495 62.100 0.088 0.000 1.142 1058 T CB -0.241 68.720 68.868 0.156 0.000 0.868 1058 T HN 0.185 nan 8.240 nan 0.000 0.435 1059 A N 1.525 124.349 122.820 0.007 0.000 1.898 1059 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 1059 A C 2.097 179.668 177.584 -0.021 0.000 1.181 1059 A CA 1.226 53.249 52.037 -0.024 0.000 0.620 1059 A CB -0.862 18.063 19.000 -0.124 0.000 0.819 1059 A HN 0.580 nan 8.150 nan 0.000 0.442 1060 H N -0.622 118.451 119.070 0.006 0.000 2.421 1060 H HA -0.047 4.509 4.556 -0.000 0.000 0.298 1060 H C 2.400 177.755 175.328 0.044 0.000 1.087 1060 H CA 1.386 57.450 56.048 0.026 0.000 1.330 1060 H CB -0.086 29.675 29.762 -0.001 0.000 1.388 1060 H HN 0.558 nan 8.280 nan 0.000 0.526 1061 A N 0.716 123.624 122.820 0.147 0.000 2.016 1061 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 1061 A C 2.530 180.171 177.584 0.094 0.000 1.162 1061 A CA 0.294 52.394 52.037 0.105 0.000 0.662 1061 A CB -0.343 18.709 19.000 0.086 0.000 0.812 1061 A HN 0.208 nan 8.150 nan 0.000 0.450 1062 I N -0.347 120.278 120.570 0.091 0.000 2.163 1062 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 1062 I C 2.105 178.314 176.117 0.153 0.000 1.081 1062 I CA 0.784 62.141 61.300 0.096 0.000 1.353 1062 I CB -0.287 37.745 38.000 0.053 0.000 1.054 1062 I HN 0.184 nan 8.210 nan 0.000 0.407 1063 I N 1.441 122.107 120.570 0.159 0.000 2.127 1063 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 1063 I C 2.839 179.048 176.117 0.153 0.000 1.075 1063 I CA 1.678 63.117 61.300 0.233 0.000 1.334 1063 I CB -1.619 36.483 38.000 0.169 0.000 1.040 1063 I HN 0.167 nan 8.210 nan 0.000 0.405 1064 A N 0.387 123.277 122.820 0.118 0.000 1.948 1064 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 1064 A C 2.506 180.130 177.584 0.066 0.000 1.177 1064 A CA 2.449 54.538 52.037 0.087 0.000 0.636 1064 A CB -0.962 18.092 19.000 0.089 0.000 0.815 1064 A HN 0.453 nan 8.150 nan 0.000 0.449 1065 A N -0.788 122.076 122.820 0.074 0.000 1.872 1065 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 1065 A C 1.899 179.506 177.584 0.039 0.000 1.187 1065 A CA 1.521 53.591 52.037 0.054 0.000 0.614 1065 A CB -0.276 18.760 19.000 0.060 0.000 0.826 1065 A HN 0.599 nan 8.150 nan 0.000 0.442 1066 E N -1.523 118.716 120.200 0.065 0.000 2.431 1066 E HA 0.166 4.516 4.350 -0.000 0.000 0.200 1066 E C -0.535 175.972 176.600 -0.155 0.000 0.995 1066 E CA -0.414 55.999 56.400 0.022 0.000 0.915 1066 E CB 0.299 30.101 29.700 0.170 0.000 0.930 1066 E HN 0.351 nan 8.360 nan 0.000 0.496 1067 L N 2.738 123.869 121.223 -0.154 0.000 2.295 1067 L HA 0.138 4.478 4.340 -0.000 0.000 0.288 1067 L C -0.459 176.310 176.870 -0.169 0.000 1.079 1067 L CA -0.297 54.342 54.840 -0.337 0.000 0.830 1067 L CB 0.370 42.319 42.059 -0.183 0.000 1.200 1067 L HN -0.161 nan 8.230 nan 0.000 0.438 1068 D N 6.617 126.898 120.400 -0.199 0.000 2.531 1068 D HA 0.004 4.644 4.640 -0.000 0.000 0.239 1068 D C -1.677 174.632 176.300 0.016 0.000 1.144 1068 D CA -0.811 53.147 54.000 -0.071 0.000 0.869 1068 D CB 1.245 42.005 40.800 -0.066 0.000 1.160 1068 D HN 0.389 nan 8.370 nan 0.000 0.484 1069 P HA -0.129 nan 4.420 nan 0.000 0.215 1069 P C 0.884 178.203 177.300 0.032 0.000 1.157 1069 P CA 1.100 64.215 63.100 0.024 0.000 0.868 1069 P CB 0.174 31.882 31.700 0.013 0.000 0.788 1070 E N -1.767 118.454 120.200 0.035 0.000 2.110 1070 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 1070 E C 1.788 178.408 176.600 0.033 0.000 0.988 1070 E CA 0.692 57.107 56.400 0.025 0.000 0.804 1070 E CB -0.543 29.171 29.700 0.023 0.000 0.745 1070 E HN 0.193 nan 8.360 nan 0.000 0.458 1071 F N 2.057 121.965 119.950 -0.070 0.000 2.134 1071 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 1071 F C 2.018 177.774 175.800 -0.073 0.000 1.097 1071 F CA 1.627 59.578 58.000 -0.081 0.000 1.264 1071 F CB -0.259 38.666 39.000 -0.124 0.000 1.001 1071 F HN -0.029 nan 8.300 nan 0.000 0.479 1072 N N 0.590 119.333 118.700 0.071 0.000 2.043 1072 N HA -0.308 4.432 4.740 -0.000 0.000 0.193 1072 N C 2.142 177.595 175.510 -0.096 0.000 1.037 1072 N CA 2.435 55.480 53.050 -0.008 0.000 0.851 1072 N CB -0.275 38.242 38.487 0.050 0.000 1.027 1072 N HN 0.389 nan 8.380 nan 0.000 0.422 1073 K N 1.597 121.958 120.400 -0.064 0.000 2.044 1073 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 1073 K C 2.102 178.636 176.600 -0.110 0.000 1.049 1073 K CA 1.636 57.884 56.287 -0.066 0.000 0.927 1073 K CB -1.394 31.081 32.500 -0.041 0.000 0.713 1073 K HN 0.300 nan 8.250 nan 0.000 0.443 1074 L N 0.536 121.657 121.223 -0.170 0.000 2.012 1074 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 1074 L C 2.558 179.283 176.870 -0.243 0.000 1.073 1074 L CA 2.097 56.810 54.840 -0.211 0.000 0.748 1074 L CB -0.769 41.124 42.059 -0.276 0.000 0.891 1074 L HN 0.541 nan 8.230 nan 0.000 0.431 1075 C N -0.205 118.890 119.300 -0.341 0.000 2.413 1075 C HA -0.169 4.291 4.460 -0.000 0.000 0.276 1075 C C 2.602 177.518 174.990 -0.123 0.000 1.248 1075 C CA 1.138 60.003 59.018 -0.255 0.000 1.742 1075 C CB -1.029 26.564 27.740 -0.244 0.000 2.017 1075 C HN 0.610 nan 8.230 nan 0.000 0.481 1076 E N 0.342 120.484 120.200 -0.097 0.000 2.077 1076 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 1076 E C 2.281 178.854 176.600 -0.045 0.000 0.989 1076 E CA 0.931 57.302 56.400 -0.048 0.000 0.800 1076 E CB -0.131 29.549 29.700 -0.033 0.000 0.746 1076 E HN 0.607 nan 8.360 nan 0.000 0.452 1077 E N 0.613 120.777 120.200 -0.061 0.000 2.038 1077 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 1077 E C 2.250 178.823 176.600 -0.045 0.000 1.000 1077 E CA 0.948 57.318 56.400 -0.049 0.000 0.803 1077 E CB -0.264 29.402 29.700 -0.057 0.000 0.750 1077 E HN 0.356 nan 8.360 nan 0.000 0.448 1078 I N 1.231 121.763 120.570 -0.062 0.000 2.163 1078 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 1078 I C 2.744 178.843 176.117 -0.030 0.000 1.085 1078 I CA 1.252 62.522 61.300 -0.051 0.000 1.347 1078 I CB -0.295 37.663 38.000 -0.071 0.000 1.044 1078 I HN 0.069 nan 8.210 nan 0.000 0.408 1079 K N 0.842 121.226 120.400 -0.027 0.000 2.103 1079 K HA -0.272 4.048 4.320 -0.000 0.000 0.207 1079 K C 2.044 178.642 176.600 -0.003 0.000 1.048 1079 K CA 1.795 58.078 56.287 -0.006 0.000 0.930 1079 K CB 0.032 32.535 32.500 0.004 0.000 0.716 1079 K HN 0.102 nan 8.250 nan 0.000 0.444 1080 E N 0.374 120.569 120.200 -0.009 0.000 2.028 1080 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 1080 E C 1.743 178.339 176.600 -0.006 0.000 0.988 1080 E CA 1.508 57.904 56.400 -0.006 0.000 0.799 1080 E CB -0.315 29.379 29.700 -0.010 0.000 0.755 1080 E HN 0.391 nan 8.360 nan 0.000 0.447 1081 A N 0.766 123.580 122.820 -0.012 0.000 1.948 1081 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 1081 A C 2.165 179.746 177.584 -0.005 0.000 1.177 1081 A CA 1.972 54.003 52.037 -0.010 0.000 0.636 1081 A CB -0.513 18.478 19.000 -0.015 0.000 0.815 1081 A HN 0.175 nan 8.150 nan 0.000 0.449 1082 R N -1.188 119.310 120.500 -0.003 0.000 2.093 1082 R HA -0.023 4.317 4.340 -0.000 0.000 0.224 1082 R C 2.329 178.631 176.300 0.004 0.000 1.101 1082 R CA 1.280 57.381 56.100 0.002 0.000 0.979 1082 R CB -0.757 29.547 30.300 0.006 0.000 0.877 1082 R HN 0.536 nan 8.270 nan 0.000 0.441 1083 I N 1.070 121.642 120.570 0.004 0.000 2.423 1083 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 1083 I C 2.008 178.127 176.117 0.003 0.000 1.151 1083 I CA 1.800 63.104 61.300 0.005 0.000 1.421 1083 I CB -0.680 37.324 38.000 0.007 0.000 1.079 1083 I HN 0.137 nan 8.210 nan 0.000 0.431 1084 K N -0.161 120.240 120.400 0.001 0.000 2.379 1084 K HA 0.123 4.443 4.320 -0.000 0.000 0.194 1084 K C 1.183 177.783 176.600 -0.000 0.000 1.031 1084 K CA 0.272 56.559 56.287 -0.000 0.000 1.037 1084 K CB 0.149 32.648 32.500 -0.002 0.000 0.824 1084 K HN 0.854 nan 8.250 nan 0.000 0.516 1085 R N 0.000 120.500 120.500 0.000 0.000 2.786 1085 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1085 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1085 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 1085 R HN 0.000 nan 8.270 nan 0.000 0.535