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_A 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 0.000 174.600 174.600 0.000 0.000 1.055 951 S CA 0.000 58.201 58.200 0.002 0.000 1.107 951 S CB 0.000 63.201 63.200 0.002 0.000 0.593 952 M N 1.410 121.009 119.600 -0.002 0.000 2.106 952 M HA -0.175 4.305 4.480 -0.000 0.000 0.259 952 M C 1.668 177.965 176.300 -0.005 0.000 1.068 952 M CA 2.552 57.849 55.300 -0.005 0.000 1.100 952 M CB -0.110 32.486 32.600 -0.007 0.000 1.351 952 M HN 0.426 nan 8.290 nan 0.000 0.404 953 E N 0.948 121.148 120.200 -0.001 0.000 2.058 953 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 953 E C 1.684 178.288 176.600 0.006 0.000 0.997 953 E CA 1.875 58.277 56.400 0.003 0.000 0.801 953 E CB -0.360 29.345 29.700 0.008 0.000 0.746 953 E HN 0.560 nan 8.360 nan 0.000 0.450 954 D N 0.201 120.605 120.400 0.007 0.000 2.106 954 D HA -0.175 4.465 4.640 -0.000 0.000 0.191 954 D C 1.997 178.301 176.300 0.006 0.000 0.997 954 D CA 1.041 55.047 54.000 0.009 0.000 0.834 954 D CB -0.206 40.599 40.800 0.009 0.000 0.956 954 D HN 0.152 nan 8.370 nan 0.000 0.448 955 Q N 0.520 120.320 119.800 0.001 0.000 2.084 955 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 955 Q C 2.163 178.157 176.000 -0.009 0.000 0.978 955 Q CA 0.903 56.705 55.803 -0.002 0.000 0.844 955 Q CB -0.298 28.437 28.738 -0.005 0.000 0.898 955 Q HN 0.531 nan 8.270 nan 0.000 0.426 956 E N 0.529 120.720 120.200 -0.015 0.000 2.085 956 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 956 E C 1.950 178.537 176.600 -0.022 0.000 0.994 956 E CA 0.738 57.122 56.400 -0.027 0.000 0.801 956 E CB 0.103 29.788 29.700 -0.024 0.000 0.743 956 E HN 0.282 nan 8.360 nan 0.000 0.453 957 E N 0.638 120.833 120.200 -0.008 0.000 2.150 957 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 957 E C 1.755 178.350 176.600 -0.007 0.000 0.985 957 E CA 0.539 56.935 56.400 -0.007 0.000 0.814 957 E CB -0.169 29.540 29.700 0.014 0.000 0.752 957 E HN 0.245 nan 8.360 nan 0.000 0.466 958 N N 0.313 119.016 118.700 0.005 0.000 2.069 958 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 958 N C 1.883 177.415 175.510 0.037 0.000 1.031 958 N CA 1.557 54.619 53.050 0.019 0.000 0.852 958 N CB -0.740 37.760 38.487 0.022 0.000 1.018 958 N HN 0.122 nan 8.380 nan 0.000 0.423 959 T N 2.350 116.918 114.554 0.024 0.000 2.737 959 T HA 0.033 4.383 4.350 -0.000 0.000 0.265 959 T C 2.143 176.878 174.700 0.058 0.000 1.038 959 T CA 0.611 62.737 62.100 0.044 0.000 1.144 959 T CB -0.288 68.527 68.868 -0.089 0.000 0.866 959 T HN 0.122 nan 8.240 nan 0.000 0.434 960 L N 0.672 121.888 121.223 -0.013 0.000 2.013 960 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 960 L C 2.819 179.691 176.870 0.004 0.000 1.073 960 L CA 1.688 56.518 54.840 -0.017 0.000 0.753 960 L CB -0.681 41.336 42.059 -0.070 0.000 0.890 960 L HN 0.199 nan 8.230 nan 0.000 0.432 961 R N 0.644 121.131 120.500 -0.020 0.000 2.113 961 R HA -0.240 4.100 4.340 -0.000 0.000 0.244 961 R C 2.171 178.500 176.300 0.049 0.000 1.142 961 R CA 2.185 58.279 56.100 -0.010 0.000 0.953 961 R CB -0.192 30.106 30.300 -0.003 0.000 0.860 961 R HN 0.451 nan 8.270 nan 0.000 0.438 962 E N 0.097 120.363 120.200 0.110 0.000 2.110 962 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 962 E C 2.020 178.707 176.600 0.145 0.000 0.988 962 E CA 1.156 57.625 56.400 0.116 0.000 0.804 962 E CB -0.175 29.624 29.700 0.165 0.000 0.745 962 E HN 0.268 nan 8.360 nan 0.000 0.458 963 L N 1.536 122.942 121.223 0.304 0.000 1.994 963 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 963 L C 2.249 179.216 176.870 0.161 0.000 1.071 963 L CA 1.744 56.756 54.840 0.287 0.000 0.745 963 L CB -0.197 42.029 42.059 0.280 0.000 0.892 963 L HN -0.079 nan 8.230 nan 0.000 0.431 964 R N -0.607 119.944 120.500 0.085 0.000 2.096 964 R HA -0.223 4.117 4.340 -0.000 0.000 0.240 964 R C 2.359 178.669 176.300 0.017 0.000 1.139 964 R CA 1.997 58.117 56.100 0.035 0.000 0.952 964 R CB -0.975 29.325 30.300 -0.000 0.000 0.854 964 R HN 0.434 nan 8.270 nan 0.000 0.436 965 L N 0.338 121.579 121.223 0.030 0.000 2.043 965 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 965 L C 2.306 179.182 176.870 0.009 0.000 1.075 965 L CA 1.571 56.419 54.840 0.015 0.000 0.752 965 L CB -0.302 41.768 42.059 0.018 0.000 0.891 965 L HN 0.124 nan 8.230 nan 0.000 0.432 966 F N -0.195 119.679 119.950 -0.126 0.000 2.186 966 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 966 F C 1.917 177.587 175.800 -0.217 0.000 1.090 966 F CA 1.525 59.424 58.000 -0.167 0.000 1.307 966 F CB -0.123 38.755 39.000 -0.203 0.000 1.019 966 F HN -0.031 nan 8.300 nan 0.000 0.489 967 L N -0.037 120.994 121.223 -0.320 0.000 2.217 967 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 967 L C 2.486 179.077 176.870 -0.466 0.000 1.107 967 L CA 0.896 55.343 54.840 -0.655 0.000 0.783 967 L CB -0.613 41.075 42.059 -0.618 0.000 0.919 967 L HN 0.059 nan 8.230 nan 0.000 0.442 968 R N -0.092 120.267 120.500 -0.234 0.000 2.148 968 R HA -0.155 4.185 4.340 -0.000 0.000 0.223 968 R C 1.830 178.043 176.300 -0.144 0.000 1.088 968 R CA 1.337 57.360 56.100 -0.128 0.000 0.985 968 R CB -0.246 30.021 30.300 -0.056 0.000 0.880 968 R HN 0.293 nan 8.270 nan 0.000 0.451 969 D N 0.305 120.577 120.400 -0.214 0.000 2.162 969 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 969 D C 1.737 177.907 176.300 -0.216 0.000 0.967 969 D CA 0.780 54.670 54.000 -0.184 0.000 0.840 969 D CB 0.225 40.915 40.800 -0.184 0.000 0.972 969 D HN -0.075 nan 8.370 nan 0.000 0.482 970 V N 0.255 119.945 119.914 -0.372 0.000 2.270 970 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 970 V C 2.605 178.635 176.094 -0.107 0.000 1.043 970 V CA 2.079 64.194 62.300 -0.308 0.000 1.014 970 V CB -1.022 30.489 31.823 -0.519 0.000 0.645 970 V HN 0.254 nan 8.190 nan 0.000 0.447 971 T N -0.340 114.169 114.554 -0.076 0.000 2.699 971 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 971 T C 1.949 176.675 174.700 0.043 0.000 1.036 971 T CA 1.766 63.904 62.100 0.065 0.000 1.147 971 T CB -0.270 68.664 68.868 0.110 0.000 0.862 971 T HN 0.414 nan 8.240 nan 0.000 0.446 972 K N 0.471 120.872 120.400 0.001 0.000 2.097 972 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 972 K C 2.630 179.249 176.600 0.031 0.000 1.049 972 K CA 1.028 57.324 56.287 0.015 0.000 0.933 972 K CB -0.095 32.400 32.500 -0.009 0.000 0.717 972 K HN 0.236 nan 8.250 nan 0.000 0.442 973 R N 0.481 120.991 120.500 0.017 0.000 2.115 973 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 973 R C 2.243 178.614 176.300 0.118 0.000 1.111 973 R CA 0.910 57.036 56.100 0.045 0.000 0.976 973 R CB -0.178 30.133 30.300 0.019 0.000 0.870 973 R HN 0.176 nan 8.270 nan 0.000 0.445 974 L N -0.319 120.989 121.223 0.142 0.000 2.109 974 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 974 L C 2.570 179.625 176.870 0.308 0.000 1.086 974 L CA 0.996 55.998 54.840 0.271 0.000 0.760 974 L CB -0.488 41.637 42.059 0.110 0.000 0.910 974 L HN 0.183 nan 8.230 nan 0.000 0.437 975 A N 0.053 122.977 122.820 0.174 0.000 2.014 975 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 975 A C 2.298 179.956 177.584 0.122 0.000 1.163 975 A CA 1.905 54.032 52.037 0.149 0.000 0.652 975 A CB -0.672 18.385 19.000 0.096 0.000 0.808 975 A HN 0.504 nan 8.150 nan 0.000 0.449 976 T N -3.363 111.249 114.554 0.096 0.000 3.060 976 T HA 0.076 4.426 4.350 -0.000 0.000 0.249 976 T C 0.392 175.108 174.700 0.025 0.000 1.079 976 T CA 0.263 62.394 62.100 0.051 0.000 1.013 976 T CB -0.171 68.717 68.868 0.033 0.000 0.975 976 T HN 0.249 nan 8.240 nan 0.000 0.518 977 D N 1.922 122.344 120.400 0.036 0.000 2.342 977 D HA 0.119 4.759 4.640 -0.000 0.000 0.260 977 D C 0.948 177.155 176.300 -0.155 0.000 1.278 977 D CA -0.069 53.875 54.000 -0.094 0.000 0.910 977 D CB 1.405 42.098 40.800 -0.178 0.000 1.079 977 D HN 0.056 nan 8.370 nan 0.000 0.496 978 K N 3.149 123.472 120.400 -0.129 0.000 2.360 978 K HA -0.123 4.197 4.320 -0.000 0.000 0.201 978 K C 2.022 178.535 176.600 -0.146 0.000 1.046 978 K CA 0.843 57.069 56.287 -0.102 0.000 0.940 978 K CB -0.215 32.241 32.500 -0.073 0.000 0.748 978 K HN 0.551 nan 8.250 nan 0.000 0.465 979 R N -0.585 119.737 120.500 -0.297 0.000 2.152 979 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 979 R C 0.819 177.050 176.300 -0.116 0.000 1.117 979 R CA 1.187 57.106 56.100 -0.301 0.000 0.981 979 R CB -0.154 29.851 30.300 -0.491 0.000 0.870 979 R HN 0.344 nan 8.270 nan 0.000 0.451 980 F N 0.080 120.090 119.950 0.100 0.000 2.819 980 F HA 0.196 4.723 4.527 -0.000 0.000 0.294 980 F C 1.229 177.074 175.800 0.076 0.000 1.166 980 F CA -1.158 56.955 58.000 0.188 0.000 1.374 980 F CB -0.709 38.433 39.000 0.236 0.000 0.956 980 F HN -0.045 nan 8.300 nan 0.000 0.509 981 N N 1.839 120.593 118.700 0.090 0.000 2.216 981 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 981 N C 1.845 177.320 175.510 -0.058 0.000 1.017 981 N CA 1.419 54.481 53.050 0.019 0.000 0.861 981 N CB -0.106 38.366 38.487 -0.025 0.000 0.986 981 N HN 0.445 nan 8.380 nan 0.000 0.428 982 I N -2.877 117.558 120.570 -0.225 0.000 2.676 982 I HA -0.010 4.160 4.170 -0.000 0.000 0.259 982 I C 0.559 176.452 176.117 -0.373 0.000 1.194 982 I CA 0.899 61.979 61.300 -0.367 0.000 1.473 982 I CB -0.400 37.283 38.000 -0.528 0.000 1.096 982 I HN -0.066 nan 8.210 nan 0.000 0.443 983 F N 1.501 121.484 119.950 0.055 0.000 2.727 983 F HA 0.141 4.668 4.527 -0.000 0.000 0.302 983 F C 2.571 178.385 175.800 0.022 0.000 1.097 983 F CA 0.255 58.270 58.000 0.026 0.000 1.330 983 F CB -0.585 38.426 39.000 0.019 0.000 1.084 983 F HN 0.130 nan 8.300 nan 0.000 0.578 984 S N -1.410 114.383 115.700 0.155 0.000 2.481 984 S HA 0.031 4.501 4.470 -0.000 0.000 0.231 984 S C 0.687 175.332 174.600 0.073 0.000 0.996 984 S CA 0.253 58.525 58.200 0.119 0.000 0.942 984 S CB -0.154 63.101 63.200 0.093 0.000 0.768 984 S HN 0.064 nan 8.310 nan 0.000 0.520 985 K N 1.158 121.586 120.400 0.047 0.000 2.480 985 K HA 0.639 4.959 4.320 -0.000 0.000 0.258 985 K C -3.391 173.209 176.600 0.000 0.000 0.990 985 K CA -1.971 54.328 56.287 0.019 0.000 0.857 985 K CB 1.295 33.794 32.500 -0.002 0.000 1.384 985 K HN 0.059 nan 8.250 nan 0.000 0.446 986 P HA 0.091 nan 4.420 nan 0.000 0.265 986 P C -0.384 176.851 177.300 -0.107 0.000 1.193 986 P CA -0.342 62.736 63.100 -0.036 0.000 0.765 986 P CB 0.220 31.910 31.700 -0.016 0.000 0.823 987 V N 3.642 123.422 119.914 -0.223 0.000 2.599 987 V HA -0.054 4.066 4.120 -0.000 0.000 0.300 987 V C 0.972 176.911 176.094 -0.259 0.000 1.034 987 V CA 0.436 62.505 62.300 -0.384 0.000 1.115 987 V CB -0.144 31.090 31.823 -0.981 0.000 0.934 987 V HN 0.555 nan 8.190 nan 0.000 0.485 988 D N 4.019 124.310 120.400 -0.182 0.000 2.371 988 D HA 0.092 4.732 4.640 -0.000 0.000 0.256 988 D C 0.836 177.088 176.300 -0.080 0.000 1.193 988 D CA -0.378 53.563 54.000 -0.099 0.000 0.881 988 D CB 1.134 41.894 40.800 -0.066 0.000 1.143 988 D HN 0.539 nan 8.370 nan 0.000 0.473 989 I N 1.176 121.724 120.570 -0.036 0.000 3.646 989 I HA 0.158 4.328 4.170 -0.000 0.000 0.301 989 I C 1.428 177.551 176.117 0.010 0.000 1.276 989 I CA 0.442 61.745 61.300 0.005 0.000 1.254 989 I CB -0.546 37.471 38.000 0.028 0.000 1.020 989 I HN 0.272 nan 8.210 nan 0.000 0.473 990 E N 1.686 121.885 120.200 -0.002 0.000 2.035 990 E HA 0.074 4.424 4.350 -0.000 0.000 0.191 990 E C 2.147 178.752 176.600 0.008 0.000 0.966 990 E CA 1.073 57.476 56.400 0.004 0.000 0.823 990 E CB -1.181 28.518 29.700 -0.002 0.000 0.791 990 E HN 0.609 nan 8.360 nan 0.000 0.459 991 E N -0.207 119.991 120.200 -0.003 0.000 2.204 991 E HA 0.199 4.549 4.350 -0.000 0.000 0.194 991 E C 1.135 177.748 176.600 0.021 0.000 0.989 991 E CA 1.168 57.570 56.400 0.004 0.000 0.824 991 E CB -0.059 29.636 29.700 -0.009 0.000 0.756 991 E HN 0.415 nan 8.360 nan 0.000 0.477 992 V N 0.627 120.550 119.914 0.016 0.000 2.276 992 V HA 0.578 4.698 4.120 -0.000 0.000 0.268 992 V C 1.389 177.532 176.094 0.082 0.000 1.032 992 V CA 0.260 62.597 62.300 0.062 0.000 0.810 992 V CB 0.421 32.253 31.823 0.014 0.000 1.060 992 V HN 0.487 nan 8.190 nan 0.000 0.446 993 S N 1.642 117.399 115.700 0.095 0.000 2.522 993 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 993 S C 1.421 176.089 174.600 0.113 0.000 0.986 993 S CA 1.230 59.481 58.200 0.085 0.000 0.929 993 S CB -0.117 63.122 63.200 0.064 0.000 0.769 993 S HN 0.824 nan 8.310 nan 0.000 0.529 994 D N -0.955 119.551 120.400 0.175 0.000 2.368 994 D HA 0.356 4.996 4.640 -0.000 0.000 0.218 994 D C 1.166 177.598 176.300 0.221 0.000 1.112 994 D CA -0.197 53.921 54.000 0.197 0.000 0.834 994 D CB -0.604 40.336 40.800 0.232 0.000 0.953 994 D HN 0.665 nan 8.370 nan 0.000 0.505 995 Y N 0.520 120.814 120.300 -0.011 0.000 2.153 995 Y HA 0.101 4.651 4.550 -0.000 0.000 0.289 995 Y C 2.974 178.813 175.900 -0.102 0.000 1.119 995 Y CA 1.971 59.945 58.100 -0.210 0.000 1.116 995 Y CB -0.102 38.166 38.460 -0.320 0.000 1.004 995 Y HN 0.252 nan 8.280 nan 0.000 0.501 996 L N -0.078 121.146 121.223 0.002 0.000 2.549 996 L HA -0.099 4.241 4.340 -0.000 0.000 0.229 996 L C 1.858 178.693 176.870 -0.058 0.000 1.158 996 L CA 2.168 56.975 54.840 -0.054 0.000 0.842 996 L CB -1.331 40.746 42.059 0.030 0.000 0.952 996 L HN 0.501 nan 8.230 nan 0.000 0.452 997 E N -0.835 119.350 120.200 -0.025 0.000 2.107 997 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 997 E C 2.055 178.641 176.600 -0.023 0.000 0.982 997 E CA 1.332 57.730 56.400 -0.004 0.000 0.809 997 E CB 0.253 29.976 29.700 0.038 0.000 0.756 997 E HN 0.593 nan 8.360 nan 0.000 0.459 998 V N 0.624 120.508 119.914 -0.049 0.000 3.048 998 V HA 0.040 4.160 4.120 -0.000 0.000 0.241 998 V C 0.685 176.696 176.094 -0.137 0.000 1.129 998 V CA 0.226 62.505 62.300 -0.035 0.000 1.128 998 V CB 0.640 32.527 31.823 0.106 0.000 0.849 998 V HN 0.132 nan 8.190 nan 0.000 0.475 999 I N 2.199 122.553 120.570 -0.359 0.000 2.304 999 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 999 I C 1.180 177.141 176.117 -0.260 0.000 1.018 999 I CA 0.080 61.130 61.300 -0.418 0.000 1.260 999 I CB 1.211 38.651 38.000 -0.934 0.000 1.390 999 I HN 0.399 nan 8.210 nan 0.000 0.475 1000 K N 4.764 125.081 120.400 -0.139 0.000 2.323 1000 K HA 0.174 4.494 4.320 -0.000 0.000 0.197 1000 K C -0.076 176.494 176.600 -0.050 0.000 1.043 1000 K CA 0.513 56.753 56.287 -0.077 0.000 0.997 1000 K CB 0.342 32.812 32.500 -0.049 0.000 0.807 1000 K HN 0.511 nan 8.250 nan 0.000 0.497 1001 E N 2.147 122.320 120.200 -0.046 0.000 2.914 1001 E HA 0.246 4.596 4.350 -0.000 0.000 0.246 1001 E C -2.705 173.902 176.600 0.013 0.000 1.146 1001 E CA -2.227 54.167 56.400 -0.011 0.000 0.803 1001 E CB 1.313 31.010 29.700 -0.006 0.000 1.409 1001 E HN 0.082 nan 8.360 nan 0.000 0.392 1002 P HA 0.197 nan 4.420 nan 0.000 0.272 1002 P C -0.659 176.695 177.300 0.090 0.000 1.223 1002 P CA -0.437 62.742 63.100 0.132 0.000 0.784 1002 P CB 0.562 32.381 31.700 0.199 0.000 0.923 1003 M N 1.835 121.493 119.600 0.096 0.000 2.562 1003 M HA 0.431 4.911 4.480 -0.000 0.000 0.281 1003 M C -2.330 174.004 176.300 0.056 0.000 1.195 1003 M CA -0.307 55.025 55.300 0.054 0.000 0.888 1003 M CB 2.009 34.621 32.600 0.020 0.000 1.731 1003 M HN 0.586 nan 8.290 nan 0.000 0.493 1004 D N 2.779 123.206 120.400 0.044 0.000 2.694 1004 D HA 0.228 4.868 4.640 -0.000 0.000 0.260 1004 D C -0.441 175.890 176.300 0.053 0.000 1.250 1004 D CA -0.571 53.467 54.000 0.062 0.000 0.763 1004 D CB 0.626 41.470 40.800 0.072 0.000 1.311 1004 D HN 0.696 nan 8.370 nan 0.000 0.420 1005 L N 0.596 121.861 121.223 0.069 0.000 2.141 1005 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 1005 L C 2.600 179.519 176.870 0.082 0.000 1.094 1005 L CA 1.938 56.819 54.840 0.068 0.000 0.763 1005 L CB -0.497 41.614 42.059 0.087 0.000 0.908 1005 L HN 0.564 nan 8.230 nan 0.000 0.437 1006 S N -2.125 113.618 115.700 0.072 0.000 2.453 1006 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 1006 S C 1.829 176.468 174.600 0.066 0.000 1.005 1006 S CA 1.218 59.457 58.200 0.065 0.000 0.949 1006 S CB -0.352 62.877 63.200 0.049 0.000 0.774 1006 S HN 0.308 nan 8.310 nan 0.000 0.510 1007 T N 1.978 116.572 114.554 0.067 0.000 2.978 1007 T HA 0.119 4.469 4.350 -0.000 0.000 0.262 1007 T C 1.825 176.584 174.700 0.099 0.000 1.063 1007 T CA 0.953 63.092 62.100 0.066 0.000 1.140 1007 T CB -0.335 68.566 68.868 0.054 0.000 0.886 1007 T HN 0.271 nan 8.240 nan 0.000 0.470 1008 V N 2.013 122.005 119.914 0.131 0.000 2.392 1008 V HA -0.137 3.983 4.120 -0.000 0.000 0.249 1008 V C 2.436 178.689 176.094 0.265 0.000 1.059 1008 V CA 1.169 63.610 62.300 0.235 0.000 1.051 1008 V CB -0.536 31.401 31.823 0.191 0.000 0.658 1008 V HN 0.447 nan 8.190 nan 0.000 0.455 1009 I N 0.124 120.797 120.570 0.171 0.000 2.226 1009 I HA -0.194 3.975 4.170 -0.000 0.000 0.245 1009 I C 2.501 178.685 176.117 0.111 0.000 1.100 1009 I CA 1.887 63.269 61.300 0.137 0.000 1.374 1009 I CB -1.324 36.731 38.000 0.091 0.000 1.057 1009 I HN 0.344 nan 8.210 nan 0.000 0.413 1010 T N 0.831 115.436 114.554 0.086 0.000 2.777 1010 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 1010 T C 1.935 176.655 174.700 0.034 0.000 1.040 1010 T CA 1.123 63.254 62.100 0.052 0.000 1.141 1010 T CB -0.046 68.843 68.868 0.035 0.000 0.868 1010 T HN 0.309 nan 8.240 nan 0.000 0.444 1011 K N 0.537 120.956 120.400 0.031 0.000 2.097 1011 K HA 0.028 4.348 4.320 -0.000 0.000 0.206 1011 K C 2.177 178.694 176.600 -0.138 0.000 1.049 1011 K CA 0.997 57.221 56.287 -0.105 0.000 0.933 1011 K CB -0.318 32.077 32.500 -0.175 0.000 0.717 1011 K HN 0.351 nan 8.250 nan 0.000 0.442 1012 I N 1.185 121.818 120.570 0.105 0.000 2.179 1012 I HA -0.297 3.872 4.170 -0.000 0.000 0.242 1012 I C 2.189 178.382 176.117 0.127 0.000 1.088 1012 I CA 1.609 63.020 61.300 0.184 0.000 1.357 1012 I CB -0.304 37.826 38.000 0.217 0.000 1.051 1012 I HN 0.187 nan 8.210 nan 0.000 0.409 1013 D N 0.834 121.303 120.400 0.114 0.000 2.264 1013 D HA -0.163 4.477 4.640 -0.000 0.000 0.208 1013 D C 1.702 178.089 176.300 0.146 0.000 0.966 1013 D CA 1.014 55.096 54.000 0.137 0.000 0.864 1013 D CB 0.095 40.943 40.800 0.079 0.000 0.933 1013 D HN 0.192 nan 8.370 nan 0.000 0.499 1014 K N -0.586 119.852 120.400 0.062 0.000 2.476 1014 K HA 0.035 4.355 4.320 -0.000 0.000 0.196 1014 K C -0.338 176.280 176.600 0.030 0.000 1.025 1014 K CA -0.037 56.233 56.287 -0.029 0.000 1.138 1014 K CB 0.142 32.604 32.500 -0.063 0.000 0.860 1014 K HN 0.210 nan 8.250 nan 0.000 0.515 1015 H N -0.707 118.327 119.070 -0.060 0.000 2.791 1015 H HA -0.174 4.382 4.556 -0.000 0.000 0.302 1015 H C 0.252 175.519 175.328 -0.103 0.000 1.198 1015 H CA 0.668 56.688 56.048 -0.048 0.000 1.145 1015 H CB -2.746 27.003 29.762 -0.020 0.000 1.385 1015 H HN 0.474 nan 8.280 nan 0.000 0.409 1016 N N -0.714 117.902 118.700 -0.140 0.000 2.457 1016 N HA -0.043 4.697 4.740 -0.000 0.000 0.180 1016 N C -0.463 174.879 175.510 -0.279 0.000 1.050 1016 N CA 0.407 53.283 53.050 -0.290 0.000 0.906 1016 N CB 0.283 38.488 38.487 -0.470 0.000 0.968 1016 N HN 0.225 nan 8.380 nan 0.000 0.445 1017 Y N 0.235 120.594 120.300 0.099 0.000 2.334 1017 Y HA 0.280 4.830 4.550 0.000 0.000 0.336 1017 Y C 0.293 176.229 175.900 0.059 0.000 0.960 1017 Y CA -0.724 57.433 58.100 0.094 0.000 1.164 1017 Y CB 1.130 39.675 38.460 0.141 0.000 1.155 1017 Y HN -0.140 nan 8.280 nan 0.000 0.478 1018 L N 1.754 123.091 121.223 0.190 0.000 2.554 1018 L HA 0.167 4.507 4.340 -0.000 0.000 0.225 1018 L C 0.981 177.900 176.870 0.082 0.000 1.104 1018 L CA 0.450 55.349 54.840 0.098 0.000 0.866 1018 L CB -0.012 42.079 42.059 0.053 0.000 1.047 1018 L HN 0.737 nan 8.230 nan 0.000 0.468 1019 T N -5.834 108.793 114.554 0.121 0.000 2.901 1019 T HA 0.647 4.997 4.350 -0.000 0.000 0.293 1019 T C 1.016 175.788 174.700 0.121 0.000 1.084 1019 T CA -0.222 61.932 62.100 0.090 0.000 1.008 1019 T CB 1.785 70.688 68.868 0.059 0.000 1.170 1019 T HN -0.119 nan 8.240 nan 0.000 0.509 1020 A N 0.688 123.577 122.820 0.114 0.000 1.972 1020 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 1020 A C 2.248 179.909 177.584 0.128 0.000 1.169 1020 A CA 1.839 53.961 52.037 0.142 0.000 0.635 1020 A CB -0.888 18.208 19.000 0.160 0.000 0.810 1020 A HN 0.934 nan 8.150 nan 0.000 0.446 1021 K N -0.364 120.084 120.400 0.080 0.000 2.057 1021 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 1021 K C 1.171 177.790 176.600 0.032 0.000 1.049 1021 K CA 1.671 57.986 56.287 0.045 0.000 0.931 1021 K CB -0.218 32.309 32.500 0.046 0.000 0.714 1021 K HN 0.369 nan 8.250 nan 0.000 0.440 1022 D N 0.043 120.491 120.400 0.079 0.000 2.178 1022 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 1022 D C 1.547 177.828 176.300 -0.031 0.000 0.980 1022 D CA 0.826 54.902 54.000 0.125 0.000 0.842 1022 D CB -0.210 40.768 40.800 0.296 0.000 0.948 1022 D HN 0.245 nan 8.370 nan 0.000 0.472 1023 F N 1.169 120.859 119.950 -0.434 0.000 2.128 1023 F HA -0.047 4.480 4.527 -0.000 0.000 0.295 1023 F C 2.040 177.570 175.800 -0.449 0.000 1.100 1023 F CA 0.981 58.453 58.000 -0.879 0.000 1.260 1023 F CB -0.350 38.226 39.000 -0.707 0.000 1.009 1023 F HN -0.149 nan 8.300 nan 0.000 0.476 1024 L N 0.384 121.357 121.223 -0.417 0.000 2.131 1024 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 1024 L C 2.455 179.133 176.870 -0.321 0.000 1.092 1024 L CA 1.319 55.874 54.840 -0.474 0.000 0.759 1024 L CB -0.707 41.128 42.059 -0.374 0.000 0.903 1024 L HN 0.141 nan 8.230 nan 0.000 0.435 1025 K N -0.157 120.125 120.400 -0.196 0.000 2.074 1025 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 1025 K C 1.624 178.139 176.600 -0.142 0.000 1.048 1025 K CA 1.648 57.872 56.287 -0.105 0.000 0.926 1025 K CB -0.075 32.407 32.500 -0.030 0.000 0.713 1025 K HN 0.275 nan 8.250 nan 0.000 0.444 1026 D N 0.214 120.480 120.400 -0.223 0.000 2.194 1026 D HA -0.052 4.588 4.640 -0.000 0.000 0.204 1026 D C 1.856 177.993 176.300 -0.272 0.000 0.964 1026 D CA 0.559 54.451 54.000 -0.181 0.000 0.846 1026 D CB 0.119 40.859 40.800 -0.100 0.000 0.962 1026 D HN 0.050 nan 8.370 nan 0.000 0.490 1027 I N 1.510 121.813 120.570 -0.445 0.000 2.142 1027 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 1027 I C 1.749 177.705 176.117 -0.269 0.000 1.078 1027 I CA 1.223 62.275 61.300 -0.412 0.000 1.343 1027 I CB -1.132 36.560 38.000 -0.513 0.000 1.046 1027 I HN -0.061 nan 8.210 nan 0.000 0.405 1028 D N 0.862 121.152 120.400 -0.183 0.000 2.172 1028 D HA -0.221 4.419 4.640 -0.000 0.000 0.196 1028 D C 2.132 178.365 176.300 -0.112 0.000 0.999 1028 D CA 1.089 55.029 54.000 -0.101 0.000 0.856 1028 D CB -0.372 40.407 40.800 -0.036 0.000 0.934 1028 D HN 0.192 nan 8.370 nan 0.000 0.453 1029 L N 0.371 121.526 121.223 -0.113 0.000 2.141 1029 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 1029 L C 2.024 178.841 176.870 -0.088 0.000 1.094 1029 L CA 1.089 55.883 54.840 -0.078 0.000 0.763 1029 L CB -0.318 41.709 42.059 -0.054 0.000 0.908 1029 L HN 0.032 nan 8.230 nan 0.000 0.437 1030 I N -1.616 118.863 120.570 -0.152 0.000 2.286 1030 I HA -0.372 3.798 4.170 -0.000 0.000 0.248 1030 I C 2.692 178.666 176.117 -0.238 0.000 1.115 1030 I CA 1.416 62.600 61.300 -0.193 0.000 1.392 1030 I CB -0.413 37.391 38.000 -0.326 0.000 1.065 1030 I HN 0.479 nan 8.210 nan 0.000 0.418 1031 C N 0.470 119.617 119.300 -0.255 0.000 2.500 1031 C HA -0.098 4.362 4.460 -0.000 0.000 0.279 1031 C C 3.388 178.328 174.990 -0.083 0.000 1.288 1031 C CA 1.159 60.043 59.018 -0.223 0.000 1.710 1031 C CB -0.973 26.638 27.740 -0.214 0.000 2.052 1031 C HN 0.643 nan 8.230 nan 0.000 0.488 1032 S N 1.566 117.229 115.700 -0.061 0.000 2.399 1032 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 1032 S C 1.497 176.108 174.600 0.019 0.000 1.022 1032 S CA 1.882 60.070 58.200 -0.019 0.000 0.983 1032 S CB -0.724 62.461 63.200 -0.025 0.000 0.803 1032 S HN 0.711 nan 8.310 nan 0.000 0.480 1033 N N 2.717 121.436 118.700 0.032 0.000 2.171 1033 N HA 0.181 4.921 4.740 -0.000 0.000 0.184 1033 N C 2.078 177.701 175.510 0.189 0.000 1.021 1033 N CA 1.395 54.499 53.050 0.090 0.000 0.854 1033 N CB -1.187 37.370 38.487 0.116 0.000 0.994 1033 N HN 0.557 nan 8.380 nan 0.000 0.426 1034 A N 1.829 124.772 122.820 0.206 0.000 1.869 1034 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 1034 A C 2.272 179.990 177.584 0.222 0.000 1.203 1034 A CA 1.373 53.584 52.037 0.290 0.000 0.638 1034 A CB -1.042 18.149 19.000 0.318 0.000 0.831 1034 A HN 0.252 nan 8.150 nan 0.000 0.450 1035 L N -1.323 119.981 121.223 0.134 0.000 2.083 1035 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 1035 L C 2.606 179.531 176.870 0.092 0.000 1.083 1035 L CA 1.715 56.614 54.840 0.098 0.000 0.752 1035 L CB -0.705 41.385 42.059 0.052 0.000 0.899 1035 L HN 0.514 nan 8.230 nan 0.000 0.433 1036 E N -0.565 119.694 120.200 0.099 0.000 2.072 1036 E HA -0.243 4.106 4.350 -0.000 0.000 0.191 1036 E C 1.919 178.595 176.600 0.127 0.000 0.985 1036 E CA 1.214 57.666 56.400 0.086 0.000 0.801 1036 E CB -0.006 29.733 29.700 0.065 0.000 0.750 1036 E HN 0.391 nan 8.360 nan 0.000 0.452 1037 Y N 0.479 120.814 120.300 0.058 0.000 2.523 1037 Y HA 0.111 4.661 4.550 -0.000 0.000 0.279 1037 Y C -0.000 175.955 175.900 0.091 0.000 1.139 1037 Y CA 0.579 58.729 58.100 0.083 0.000 1.296 1037 Y CB 0.654 39.222 38.460 0.180 0.000 1.045 1037 Y HN -0.123 nan 8.280 nan 0.000 0.538 1038 N N 1.076 119.834 118.700 0.096 0.000 2.791 1038 N HA 0.206 4.945 4.740 -0.000 0.000 0.265 1038 N C -2.728 172.803 175.510 0.035 0.000 1.580 1038 N CA -0.910 52.165 53.050 0.043 0.000 0.809 1038 N CB 1.292 39.860 38.487 0.135 0.000 1.178 1038 N HN 0.152 nan 8.380 nan 0.000 0.499 1039 P HA 0.181 nan 4.420 nan 0.000 0.280 1039 P C 0.351 177.652 177.300 0.002 0.000 1.431 1039 P CA 0.272 63.377 63.100 0.008 0.000 1.058 1039 P CB 0.148 31.848 31.700 -0.001 0.000 1.521 1040 D N 0.222 120.618 120.400 -0.006 0.000 2.440 1040 D HA 0.434 5.074 4.640 -0.000 0.000 0.269 1040 D C 1.529 177.831 176.300 0.002 0.000 1.249 1040 D CA 0.338 54.332 54.000 -0.009 0.000 1.055 1040 D CB 0.082 40.870 40.800 -0.021 0.000 1.104 1040 D HN 0.010 nan 8.370 nan 0.000 0.561 1041 K N -1.273 119.127 120.400 -0.001 0.000 2.361 1041 K HA 0.428 4.748 4.320 -0.000 0.000 0.196 1041 K C 1.115 177.717 176.600 0.004 0.000 1.039 1041 K CA 1.263 57.551 56.287 0.003 0.000 1.001 1041 K CB -1.190 31.310 32.500 0.000 0.000 0.795 1041 K HN 1.028 nan 8.250 nan 0.000 0.495 1042 D N 2.071 122.472 120.400 0.001 0.000 2.425 1042 D HA 0.229 4.869 4.640 -0.000 0.000 0.247 1042 D C -1.274 175.031 176.300 0.008 0.000 1.147 1042 D CA -0.948 53.053 54.000 0.002 0.000 0.879 1042 D CB 0.399 41.198 40.800 -0.002 0.000 1.179 1042 D HN 0.240 nan 8.370 nan 0.000 0.456 1043 P HA -0.041 nan 4.420 nan 0.000 0.231 1043 P C 1.608 178.916 177.300 0.013 0.000 1.158 1043 P CA 1.068 64.174 63.100 0.008 0.000 0.763 1043 P CB 0.148 31.849 31.700 0.001 0.000 0.805 1044 G N 0.618 109.426 108.800 0.012 0.000 2.394 1044 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 1044 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 1044 G C 1.149 176.068 174.900 0.031 0.000 1.165 1044 G CA 0.556 45.666 45.100 0.016 0.000 0.784 1044 G HN 0.144 nan 8.290 nan 0.000 0.535 1045 D N 0.656 121.074 120.400 0.031 0.000 2.092 1045 D HA -0.058 4.582 4.640 -0.000 0.000 0.193 1045 D C 2.500 178.841 176.300 0.068 0.000 0.994 1045 D CA 0.917 54.945 54.000 0.047 0.000 0.828 1045 D CB -0.052 40.765 40.800 0.028 0.000 0.963 1045 D HN 0.231 nan 8.370 nan 0.000 0.450 1046 K N 0.048 120.482 120.400 0.057 0.000 2.097 1046 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 1046 K C 2.272 178.936 176.600 0.107 0.000 1.049 1046 K CA 0.591 56.923 56.287 0.075 0.000 0.933 1046 K CB -0.191 32.338 32.500 0.049 0.000 0.717 1046 K HN 0.221 nan 8.250 nan 0.000 0.442 1047 I N 1.133 121.750 120.570 0.079 0.000 2.151 1047 I HA -0.326 3.843 4.170 -0.000 0.000 0.243 1047 I C 2.269 178.474 176.117 0.146 0.000 1.080 1047 I CA 1.442 62.796 61.300 0.091 0.000 1.339 1047 I CB -0.236 37.790 38.000 0.044 0.000 1.039 1047 I HN 0.128 nan 8.210 nan 0.000 0.409 1048 I N -0.025 120.620 120.570 0.126 0.000 2.233 1048 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 1048 I C 2.698 178.969 176.117 0.257 0.000 1.093 1048 I CA 1.157 62.551 61.300 0.157 0.000 1.380 1048 I CB -0.402 37.671 38.000 0.121 0.000 1.067 1048 I HN 0.140 nan 8.210 nan 0.000 0.413 1049 R N -0.343 120.280 120.500 0.204 0.000 2.081 1049 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 1049 R C 2.404 178.815 176.300 0.185 0.000 1.131 1049 R CA 1.324 57.535 56.100 0.184 0.000 0.960 1049 R CB -0.775 29.603 30.300 0.130 0.000 0.856 1049 R HN 0.500 nan 8.270 nan 0.000 0.436 1050 H N 1.367 120.509 119.070 0.121 0.000 2.387 1050 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 1050 H C 1.945 177.376 175.328 0.172 0.000 1.090 1050 H CA 1.633 57.749 56.048 0.114 0.000 1.332 1050 H CB 0.234 30.049 29.762 0.088 0.000 1.386 1050 H HN 0.104 nan 8.280 nan 0.000 0.516 1051 R N 0.128 120.814 120.500 0.310 0.000 2.066 1051 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 1051 R C 2.751 179.288 176.300 0.396 0.000 1.131 1051 R CA 1.161 57.516 56.100 0.424 0.000 0.955 1051 R CB -0.322 30.266 30.300 0.480 0.000 0.851 1051 R HN 0.293 nan 8.270 nan 0.000 0.432 1052 A N 0.807 123.835 122.820 0.346 0.000 1.869 1052 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 1052 A C 2.427 179.923 177.584 -0.145 0.000 1.203 1052 A CA 1.946 53.940 52.037 -0.072 0.000 0.638 1052 A CB -1.192 17.806 19.000 -0.004 0.000 0.831 1052 A HN 0.530 nan 8.150 nan 0.000 0.450 1053 C N -1.007 118.248 119.300 -0.075 0.000 2.413 1053 C HA -0.073 4.386 4.460 -0.000 0.000 0.277 1053 C C 3.004 177.919 174.990 -0.125 0.000 1.265 1053 C CA 1.510 60.459 59.018 -0.114 0.000 1.752 1053 C CB -1.635 26.039 27.740 -0.109 0.000 1.998 1053 C HN 0.690 nan 8.230 nan 0.000 0.489 1054 T N 1.236 115.724 114.554 -0.110 0.000 2.904 1054 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 1054 T C 1.690 176.394 174.700 0.006 0.000 1.059 1054 T CA 1.019 63.111 62.100 -0.013 0.000 1.137 1054 T CB -0.329 68.582 68.868 0.072 0.000 0.879 1054 T HN 0.421 nan 8.240 nan 0.000 0.467 1055 L N 1.657 122.754 121.223 -0.209 0.000 1.989 1055 L HA -0.023 4.317 4.340 -0.000 0.000 0.211 1055 L C 2.341 178.983 176.870 -0.380 0.000 1.071 1055 L CA 1.930 56.317 54.840 -0.755 0.000 0.749 1055 L CB -0.588 40.836 42.059 -1.059 0.000 0.890 1055 L HN 0.079 nan 8.230 nan 0.000 0.431 1056 K N -0.615 119.627 120.400 -0.264 0.000 1.978 1056 K HA -0.238 4.082 4.320 -0.000 0.000 0.214 1056 K C 1.845 178.468 176.600 0.037 0.000 1.049 1056 K CA 2.164 58.389 56.287 -0.104 0.000 0.939 1056 K CB -0.371 32.065 32.500 -0.107 0.000 0.721 1056 K HN 0.368 nan 8.250 nan 0.000 0.441 1057 D N -0.053 120.335 120.400 -0.020 0.000 2.158 1057 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 1057 D C 1.850 178.188 176.300 0.064 0.000 0.995 1057 D CA 1.678 55.686 54.000 0.013 0.000 0.846 1057 D CB -0.534 40.253 40.800 -0.022 0.000 0.941 1057 D HN 0.372 nan 8.370 nan 0.000 0.456 1058 T N 0.415 114.996 114.554 0.044 0.000 2.737 1058 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 1058 T C 2.064 176.798 174.700 0.056 0.000 1.038 1058 T CA 1.500 63.644 62.100 0.074 0.000 1.144 1058 T CB -0.380 68.570 68.868 0.137 0.000 0.866 1058 T HN 0.215 nan 8.240 nan 0.000 0.434 1059 A N 1.603 124.426 122.820 0.004 0.000 1.908 1059 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 1059 A C 2.126 179.709 177.584 -0.001 0.000 1.181 1059 A CA 1.543 53.570 52.037 -0.017 0.000 0.627 1059 A CB -0.932 17.997 19.000 -0.118 0.000 0.818 1059 A HN 0.601 nan 8.150 nan 0.000 0.445 1060 H N -0.884 118.183 119.070 -0.004 0.000 2.389 1060 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 1060 H C 2.505 177.856 175.328 0.039 0.000 1.081 1060 H CA 1.379 57.438 56.048 0.018 0.000 1.345 1060 H CB -0.110 29.646 29.762 -0.010 0.000 1.393 1060 H HN 0.561 nan 8.280 nan 0.000 0.520 1061 A N 1.285 124.193 122.820 0.147 0.000 1.968 1061 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 1061 A C 2.516 180.155 177.584 0.091 0.000 1.169 1061 A CA 0.470 52.569 52.037 0.102 0.000 0.638 1061 A CB -0.350 18.698 19.000 0.080 0.000 0.812 1061 A HN 0.173 nan 8.150 nan 0.000 0.446 1062 I N 0.385 121.007 120.570 0.086 0.000 2.076 1062 I HA -0.252 3.918 4.170 -0.000 0.000 0.237 1062 I C 2.377 178.581 176.117 0.145 0.000 1.059 1062 I CA 1.380 62.731 61.300 0.086 0.000 1.317 1062 I CB -0.931 37.093 38.000 0.040 0.000 1.037 1062 I HN 0.213 nan 8.210 nan 0.000 0.398 1063 I N 1.502 122.169 120.570 0.162 0.000 2.118 1063 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 1063 I C 2.948 179.153 176.117 0.147 0.000 1.070 1063 I CA 1.905 63.349 61.300 0.240 0.000 1.327 1063 I CB -1.685 36.418 38.000 0.173 0.000 1.034 1063 I HN 0.201 nan 8.210 nan 0.000 0.405 1064 A N 0.663 123.549 122.820 0.109 0.000 1.917 1064 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 1064 A C 2.500 180.121 177.584 0.062 0.000 1.182 1064 A CA 2.377 54.462 52.037 0.080 0.000 0.633 1064 A CB -0.753 18.297 19.000 0.083 0.000 0.819 1064 A HN 0.471 nan 8.150 nan 0.000 0.448 1065 A N -1.115 121.748 122.820 0.071 0.000 1.975 1065 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 1065 A C 1.849 179.460 177.584 0.046 0.000 1.170 1065 A CA 1.318 53.387 52.037 0.053 0.000 0.656 1065 A CB -0.160 18.873 19.000 0.055 0.000 0.821 1065 A HN 0.594 nan 8.150 nan 0.000 0.449 1066 E N -1.490 118.756 120.200 0.077 0.000 2.447 1066 E HA 0.150 4.500 4.350 -0.000 0.000 0.204 1066 E C -0.584 175.968 176.600 -0.081 0.000 0.977 1066 E CA -0.397 56.046 56.400 0.071 0.000 0.950 1066 E CB 0.317 30.151 29.700 0.225 0.000 0.975 1066 E HN 0.357 nan 8.360 nan 0.000 0.496 1067 L N 2.823 123.972 121.223 -0.122 0.000 2.283 1067 L HA 0.141 4.481 4.340 -0.000 0.000 0.287 1067 L C -0.413 176.363 176.870 -0.156 0.000 1.073 1067 L CA -0.275 54.376 54.840 -0.315 0.000 0.822 1067 L CB 0.515 42.444 42.059 -0.217 0.000 1.186 1067 L HN -0.132 nan 8.230 nan 0.000 0.436 1068 D N 6.623 126.917 120.400 -0.177 0.000 2.472 1068 D HA 0.057 4.697 4.640 -0.000 0.000 0.248 1068 D C -1.709 174.599 176.300 0.015 0.000 1.174 1068 D CA -0.782 53.180 54.000 -0.062 0.000 0.883 1068 D CB 1.220 41.986 40.800 -0.056 0.000 1.149 1068 D HN 0.418 nan 8.370 nan 0.000 0.488 1069 P HA -0.131 nan 4.420 nan 0.000 0.217 1069 P C 0.705 178.021 177.300 0.026 0.000 1.150 1069 P CA 1.103 64.215 63.100 0.020 0.000 0.832 1069 P CB 0.170 31.877 31.700 0.010 0.000 0.787 1070 E N -1.710 118.509 120.200 0.031 0.000 2.150 1070 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 1070 E C 1.722 178.336 176.600 0.024 0.000 0.985 1070 E CA 0.631 57.043 56.400 0.019 0.000 0.814 1070 E CB -0.612 29.100 29.700 0.019 0.000 0.752 1070 E HN 0.216 nan 8.360 nan 0.000 0.466 1071 F N 2.002 121.907 119.950 -0.075 0.000 2.134 1071 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 1071 F C 1.998 177.746 175.800 -0.086 0.000 1.097 1071 F CA 1.485 59.431 58.000 -0.090 0.000 1.264 1071 F CB -0.121 38.800 39.000 -0.131 0.000 1.001 1071 F HN -0.024 nan 8.300 nan 0.000 0.479 1072 N N 0.669 119.390 118.700 0.034 0.000 2.106 1072 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 1072 N C 1.833 177.279 175.510 -0.108 0.000 1.029 1072 N CA 1.306 54.331 53.050 -0.040 0.000 0.848 1072 N CB -0.179 38.326 38.487 0.030 0.000 1.007 1072 N HN 0.352 nan 8.380 nan 0.000 0.423 1073 K N 0.493 120.848 120.400 -0.074 0.000 2.113 1073 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 1073 K C 2.058 178.587 176.600 -0.118 0.000 1.047 1073 K CA 0.896 57.140 56.287 -0.073 0.000 0.928 1073 K CB -0.245 32.228 32.500 -0.046 0.000 0.716 1073 K HN 0.175 nan 8.250 nan 0.000 0.446 1074 L N 1.092 122.203 121.223 -0.185 0.000 2.093 1074 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 1074 L C 2.100 178.817 176.870 -0.256 0.000 1.085 1074 L CA 1.639 56.345 54.840 -0.223 0.000 0.755 1074 L CB -0.539 41.348 42.059 -0.286 0.000 0.904 1074 L HN 0.168 nan 8.230 nan 0.000 0.435 1075 C N -0.366 118.728 119.300 -0.343 0.000 2.446 1075 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 1075 C C 2.532 177.443 174.990 -0.131 0.000 1.275 1075 C CA 0.727 59.586 59.018 -0.265 0.000 1.727 1075 C CB -0.884 26.695 27.740 -0.268 0.000 2.010 1075 C HN 0.575 nan 8.230 nan 0.000 0.486 1076 E N 0.817 120.955 120.200 -0.103 0.000 2.058 1076 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 1076 E C 2.114 178.685 176.600 -0.049 0.000 0.997 1076 E CA 1.292 57.660 56.400 -0.053 0.000 0.801 1076 E CB -0.205 29.472 29.700 -0.039 0.000 0.746 1076 E HN 0.679 nan 8.360 nan 0.000 0.450 1077 E N 0.369 120.531 120.200 -0.062 0.000 2.106 1077 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 1077 E C 2.176 178.747 176.600 -0.047 0.000 0.984 1077 E CA 0.654 57.024 56.400 -0.049 0.000 0.806 1077 E CB -0.066 29.604 29.700 -0.051 0.000 0.750 1077 E HN 0.305 nan 8.360 nan 0.000 0.458 1078 I N 1.405 121.935 120.570 -0.065 0.000 2.226 1078 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 1078 I C 2.622 178.719 176.117 -0.033 0.000 1.100 1078 I CA 1.107 62.374 61.300 -0.054 0.000 1.374 1078 I CB -0.209 37.746 38.000 -0.075 0.000 1.057 1078 I HN 0.031 nan 8.210 nan 0.000 0.413 1079 K N 1.083 121.465 120.400 -0.030 0.000 2.009 1079 K HA -0.275 4.045 4.320 -0.000 0.000 0.210 1079 K C 2.183 178.780 176.600 -0.005 0.000 1.049 1079 K CA 1.928 58.210 56.287 -0.008 0.000 0.929 1079 K CB -0.147 32.354 32.500 0.001 0.000 0.714 1079 K HN 0.288 nan 8.250 nan 0.000 0.440 1080 E N -0.060 120.134 120.200 -0.011 0.000 2.047 1080 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 1080 E C 1.799 178.394 176.600 -0.009 0.000 0.987 1080 E CA 1.039 57.435 56.400 -0.008 0.000 0.799 1080 E CB -0.163 29.530 29.700 -0.011 0.000 0.752 1080 E HN 0.422 nan 8.360 nan 0.000 0.449 1081 A N 1.206 124.017 122.820 -0.014 0.000 2.024 1081 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 1081 A C 2.134 179.713 177.584 -0.008 0.000 1.164 1081 A CA 1.277 53.306 52.037 -0.013 0.000 0.643 1081 A CB -0.401 18.588 19.000 -0.019 0.000 0.806 1081 A HN 0.190 nan 8.150 nan 0.000 0.451 1082 R N -1.134 119.362 120.500 -0.006 0.000 2.093 1082 R HA -0.002 4.338 4.340 -0.000 0.000 0.224 1082 R C 2.435 178.736 176.300 0.001 0.000 1.101 1082 R CA 1.211 57.310 56.100 -0.001 0.000 0.979 1082 R CB -0.776 29.526 30.300 0.003 0.000 0.877 1082 R HN 0.507 nan 8.270 nan 0.000 0.441 1083 I N 1.765 122.336 120.570 0.002 0.000 2.113 1083 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 1083 I C 1.905 178.023 176.117 0.001 0.000 1.064 1083 I CA 1.929 63.231 61.300 0.003 0.000 1.320 1083 I CB -0.942 37.060 38.000 0.003 0.000 1.028 1083 I HN 0.165 nan 8.210 nan 0.000 0.406 1084 K N 0.414 120.814 120.400 -0.001 0.000 2.611 1084 K HA 0.120 4.440 4.320 -0.000 0.000 0.193 1084 K C 0.450 177.048 176.600 -0.002 0.000 1.026 1084 K CA 0.260 56.546 56.287 -0.002 0.000 1.063 1084 K CB -0.130 32.368 32.500 -0.004 0.000 0.839 1084 K HN 0.707 nan 8.250 nan 0.000 0.505 1085 R N 0.000 120.500 120.500 -0.001 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 -0.001 0.000 0.687 1085 R HN 0.000 nan 8.270 nan 0.000 0.535