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 3b71_1_A DATA FIRST_RESID 916 DATA SEQUENCE NLDRSNDKVY ENVTGLVKAV IEMSSKIQPA PPEEYVPMVK EVGLALRTLL DATA SEQUENCE ATVDETIPLL PASTHREIEM AQKLLNSDLG ELINKMKLAQ QYVMTSLQQE DATA SEQUENCE YKKQMLTAAH ALAVDAKNLL DVIDQARLKM LGQT 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 916 N HA 0.000 nan 4.740 nan 0.000 0.220 916 N C 0.000 175.486 175.510 -0.039 0.000 1.280 916 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 916 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 917 L N 2.298 123.492 121.223 -0.047 0.000 2.490 917 L HA 0.113 4.452 4.340 -0.000 0.000 0.274 917 L C -0.070 176.744 176.870 -0.093 0.000 1.201 917 L CA 0.051 54.855 54.840 -0.060 0.000 0.869 917 L CB 0.121 42.145 42.059 -0.059 0.000 1.123 917 L HN 0.507 nan 8.230 nan 0.000 0.484 918 D N 3.668 124.022 120.400 -0.078 0.000 2.401 918 D HA -0.009 4.631 4.640 -0.000 0.000 0.254 918 D C 0.610 176.834 176.300 -0.127 0.000 1.192 918 D CA 0.044 53.990 54.000 -0.091 0.000 0.885 918 D CB 0.794 41.559 40.800 -0.059 0.000 1.147 918 D HN 0.299 nan 8.370 nan 0.000 0.478 919 R N 2.712 123.098 120.500 -0.190 0.000 2.427 919 R HA 0.112 4.452 4.340 -0.000 0.000 0.262 919 R C 1.640 177.860 176.300 -0.134 0.000 0.943 919 R CA -0.165 55.784 56.100 -0.252 0.000 1.081 919 R CB -0.188 29.756 30.300 -0.594 0.000 1.166 919 R HN 0.315 nan 8.270 nan 0.000 0.534 920 S N 2.058 117.707 115.700 -0.085 0.000 2.372 920 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 920 S C 0.914 175.502 174.600 -0.020 0.000 1.044 920 S CA 1.383 59.557 58.200 -0.044 0.000 1.050 920 S CB -0.061 63.120 63.200 -0.033 0.000 0.901 920 S HN 0.462 nan 8.310 nan 0.000 0.447 921 N N 1.279 119.969 118.700 -0.017 0.000 2.644 921 N HA 0.129 4.869 4.740 -0.000 0.000 0.313 921 N C -1.591 173.924 175.510 0.008 0.000 1.863 921 N CA -0.069 52.982 53.050 0.001 0.000 0.918 921 N CB 0.657 39.145 38.487 0.001 0.000 1.320 921 N HN 0.213 nan 8.380 nan 0.000 0.490 922 D N 1.251 121.659 120.400 0.014 0.000 2.411 922 D HA 0.143 4.783 4.640 -0.000 0.000 0.225 922 D C 0.856 177.208 176.300 0.087 0.000 1.156 922 D CA -0.118 53.906 54.000 0.041 0.000 0.874 922 D CB 1.093 41.910 40.800 0.029 0.000 1.034 922 D HN 0.065 nan 8.370 nan 0.000 0.502 923 K N 1.642 122.076 120.400 0.058 0.000 2.148 923 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 923 K C 1.908 178.545 176.600 0.061 0.000 1.050 923 K CA 0.629 56.948 56.287 0.053 0.000 0.942 923 K CB 0.394 32.911 32.500 0.029 0.000 0.724 923 K HN 0.248 nan 8.250 nan 0.000 0.446 924 V N 0.370 120.324 119.914 0.067 0.000 2.261 924 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 924 V C 1.953 178.088 176.094 0.068 0.000 1.047 924 V CA 1.775 64.106 62.300 0.051 0.000 1.015 924 V CB -0.560 31.291 31.823 0.048 0.000 0.642 924 V HN 0.294 nan 8.190 nan 0.000 0.446 925 Y N 1.373 121.667 120.300 -0.010 0.000 2.193 925 Y HA -0.270 4.280 4.550 -0.000 0.000 0.285 925 Y C 2.522 178.417 175.900 -0.009 0.000 1.166 925 Y CA 2.181 60.275 58.100 -0.009 0.000 1.181 925 Y CB -0.185 38.270 38.460 -0.008 0.000 0.976 925 Y HN 0.416 nan 8.280 nan 0.000 0.520 926 E N -0.284 120.009 120.200 0.154 0.000 2.072 926 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 926 E C 1.889 178.464 176.600 -0.041 0.000 0.985 926 E CA 1.373 57.806 56.400 0.056 0.000 0.801 926 E CB -0.371 29.378 29.700 0.083 0.000 0.750 926 E HN 0.678 nan 8.360 nan 0.000 0.452 927 N N 0.408 119.092 118.700 -0.026 0.000 2.188 927 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 927 N C 1.919 177.385 175.510 -0.073 0.000 1.018 927 N CA 0.576 53.604 53.050 -0.037 0.000 0.858 927 N CB 0.198 38.674 38.487 -0.017 0.000 0.989 927 N HN -0.069 nan 8.380 nan 0.000 0.426 928 V N 0.905 120.752 119.914 -0.111 0.000 2.358 928 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 928 V C 2.189 178.165 176.094 -0.197 0.000 1.047 928 V CA 1.642 63.855 62.300 -0.145 0.000 1.035 928 V CB -0.665 31.061 31.823 -0.161 0.000 0.658 928 V HN 0.358 nan 8.190 nan 0.000 0.452 929 T N 0.510 114.886 114.554 -0.296 0.000 2.652 929 T HA -0.174 4.175 4.350 -0.000 0.000 0.267 929 T C 1.865 176.485 174.700 -0.133 0.000 1.039 929 T CA 1.810 63.754 62.100 -0.260 0.000 1.153 929 T CB -0.740 67.948 68.868 -0.300 0.000 0.863 929 T HN 0.616 nan 8.240 nan 0.000 0.428 930 G N 0.825 109.568 108.800 -0.095 0.000 2.470 930 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.220 930 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.220 930 G C 1.501 176.371 174.900 -0.050 0.000 1.121 930 G CA 0.637 45.704 45.100 -0.055 0.000 0.766 930 G HN 0.436 nan 8.290 nan 0.000 0.553 931 L N 0.477 121.663 121.223 -0.061 0.000 2.209 931 L HA 0.197 4.537 4.340 -0.000 0.000 0.207 931 L C 2.712 179.551 176.870 -0.052 0.000 1.094 931 L CA 1.132 55.943 54.840 -0.048 0.000 0.790 931 L CB -0.291 41.739 42.059 -0.048 0.000 0.932 931 L HN 0.027 nan 8.230 nan 0.000 0.447 932 V N 0.039 119.908 119.914 -0.074 0.000 2.270 932 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 932 V C 2.594 178.654 176.094 -0.057 0.000 1.043 932 V CA 1.894 64.149 62.300 -0.075 0.000 1.014 932 V CB -0.670 31.093 31.823 -0.100 0.000 0.645 932 V HN 0.423 nan 8.190 nan 0.000 0.447 933 K N 0.244 120.612 120.400 -0.054 0.000 2.127 933 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 933 K C 2.265 178.851 176.600 -0.023 0.000 1.047 933 K CA 1.669 57.935 56.287 -0.035 0.000 0.927 933 K CB -0.461 32.020 32.500 -0.031 0.000 0.716 933 K HN 0.499 nan 8.250 nan 0.000 0.450 934 A N 1.005 123.811 122.820 -0.023 0.000 1.902 934 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 934 A C 2.399 179.980 177.584 -0.005 0.000 1.181 934 A CA 1.410 53.441 52.037 -0.011 0.000 0.623 934 A CB -0.626 18.369 19.000 -0.010 0.000 0.818 934 A HN 0.080 nan 8.150 nan 0.000 0.443 935 V N 0.361 120.267 119.914 -0.012 0.000 2.332 935 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 935 V C 2.435 178.528 176.094 -0.003 0.000 1.055 935 V CA 2.108 64.405 62.300 -0.006 0.000 1.038 935 V CB -0.682 31.130 31.823 -0.018 0.000 0.651 935 V HN 0.576 nan 8.190 nan 0.000 0.450 936 I N 0.013 120.576 120.570 -0.012 0.000 2.142 936 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 936 I C 2.620 178.738 176.117 0.003 0.000 1.078 936 I CA 1.985 63.281 61.300 -0.007 0.000 1.343 936 I CB -0.493 37.498 38.000 -0.015 0.000 1.046 936 I HN 0.375 nan 8.210 nan 0.000 0.405 937 E N 1.378 121.579 120.200 0.002 0.000 2.086 937 E HA -0.320 4.030 4.350 -0.000 0.000 0.205 937 E C 2.249 178.860 176.600 0.017 0.000 1.027 937 E CA 2.122 58.528 56.400 0.009 0.000 0.830 937 E CB -0.341 29.363 29.700 0.008 0.000 0.751 937 E HN 0.353 nan 8.360 nan 0.000 0.456 938 M N -0.050 119.562 119.600 0.020 0.000 2.067 938 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 938 M C 2.190 178.505 176.300 0.025 0.000 1.069 938 M CA 2.199 57.518 55.300 0.031 0.000 1.117 938 M CB -0.230 32.390 32.600 0.033 0.000 1.334 938 M HN 0.176 nan 8.290 nan 0.000 0.407 939 S N 1.118 116.829 115.700 0.018 0.000 2.365 939 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 939 S C 1.827 176.434 174.600 0.012 0.000 1.039 939 S CA 1.955 60.164 58.200 0.015 0.000 1.033 939 S CB -0.739 62.473 63.200 0.020 0.000 0.887 939 S HN 0.707 nan 8.310 nan 0.000 0.447 940 S N 1.687 117.395 115.700 0.014 0.000 2.423 940 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 940 S C 1.532 176.142 174.600 0.015 0.000 1.014 940 S CA 0.789 58.997 58.200 0.013 0.000 0.965 940 S CB -0.212 62.995 63.200 0.012 0.000 0.785 940 S HN 0.440 nan 8.310 nan 0.000 0.495 941 K N 0.279 120.691 120.400 0.021 0.000 2.379 941 K HA 0.371 4.691 4.320 -0.000 0.000 0.194 941 K C 1.749 178.370 176.600 0.036 0.000 1.031 941 K CA 0.065 56.370 56.287 0.031 0.000 1.037 941 K CB -0.085 32.438 32.500 0.039 0.000 0.824 941 K HN 0.304 nan 8.250 nan 0.000 0.516 942 I N 1.075 121.656 120.570 0.019 0.000 2.252 942 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 942 I C 2.132 178.240 176.117 -0.015 0.000 1.102 942 I CA 1.290 62.588 61.300 -0.003 0.000 1.385 942 I CB 0.212 38.183 38.000 -0.049 0.000 1.064 942 I HN 0.161 nan 8.210 nan 0.000 0.414 943 Q N 0.774 120.567 119.800 -0.011 0.000 2.002 943 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 943 Q C -0.357 175.651 176.000 0.014 0.000 0.988 943 Q CA 1.962 57.758 55.803 -0.012 0.000 0.843 943 Q CB -2.072 26.660 28.738 -0.010 0.000 0.908 943 Q HN 0.404 nan 8.270 nan 0.000 0.420 944 P HA -0.047 nan 4.420 nan 0.000 0.234 944 P C -0.909 176.430 177.300 0.065 0.000 1.162 944 P CA 0.872 63.995 63.100 0.039 0.000 0.759 944 P CB -0.011 31.709 31.700 0.033 0.000 0.813 945 A N 0.309 123.187 122.820 0.097 0.000 2.331 945 A HA 0.608 4.928 4.320 -0.000 0.000 0.320 945 A C -2.532 175.229 177.584 0.295 0.000 1.138 945 A CA -1.966 50.172 52.037 0.169 0.000 0.790 945 A CB 1.013 20.130 19.000 0.195 0.000 1.206 945 A HN -0.103 nan 8.150 nan 0.000 0.470 946 P HA 0.289 nan 4.420 nan 0.000 0.276 946 P C -2.295 174.952 177.300 -0.088 0.000 1.261 946 P CA -1.459 61.738 63.100 0.162 0.000 0.800 946 P CB 0.592 32.320 31.700 0.046 0.000 1.066 947 P HA -0.164 nan 4.420 nan 0.000 0.218 947 P C 1.020 177.980 177.300 -0.565 0.000 1.148 947 P CA 1.636 64.117 63.100 -1.033 0.000 0.822 947 P CB -0.156 31.246 31.700 -0.496 0.000 0.784 948 E N -0.488 119.547 120.200 -0.276 0.000 2.338 948 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 948 E C 1.682 178.206 176.600 -0.127 0.000 1.007 948 E CA 1.003 57.306 56.400 -0.162 0.000 0.849 948 E CB -0.524 29.122 29.700 -0.091 0.000 0.774 948 E HN 0.465 nan 8.360 nan 0.000 0.506 949 E N -0.717 119.409 120.200 -0.123 0.000 2.175 949 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 949 E C 1.386 177.990 176.600 0.007 0.000 0.934 949 E CA 0.387 56.769 56.400 -0.030 0.000 0.870 949 E CB -0.050 29.669 29.700 0.032 0.000 0.838 949 E HN 0.483 nan 8.360 nan 0.000 0.474 950 Y N -0.933 119.372 120.300 0.008 0.000 2.546 950 Y HA 0.164 4.714 4.550 0.000 0.000 0.287 950 Y C 1.637 177.541 175.900 0.007 0.000 1.158 950 Y CA -0.009 58.096 58.100 0.010 0.000 1.307 950 Y CB -0.337 38.132 38.460 0.016 0.000 1.036 950 Y HN -0.215 nan 8.280 nan 0.000 0.532 951 V N 1.704 121.529 119.914 -0.148 0.000 2.346 951 V HA -0.060 4.060 4.120 -0.000 0.000 0.244 951 V C -0.165 175.924 176.094 -0.008 0.000 1.037 951 V CA 1.461 63.727 62.300 -0.056 0.000 1.029 951 V CB -1.218 30.522 31.823 -0.139 0.000 0.663 951 V HN 0.251 nan 8.190 nan 0.000 0.454 952 P HA -0.234 nan 4.420 nan 0.000 0.216 952 P C 1.986 179.296 177.300 0.017 0.000 1.157 952 P CA 2.158 65.254 63.100 -0.007 0.000 0.880 952 P CB -0.252 31.440 31.700 -0.013 0.000 0.791 953 M N -2.306 117.317 119.600 0.039 0.000 2.159 953 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 953 M C 1.748 178.076 176.300 0.047 0.000 1.063 953 M CA 1.925 57.253 55.300 0.046 0.000 1.110 953 M CB -1.664 30.972 32.600 0.059 0.000 1.374 953 M HN -0.246 nan 8.290 nan 0.000 0.411 954 V N 1.627 121.581 119.914 0.066 0.000 2.343 954 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 954 V C 2.513 178.626 176.094 0.031 0.000 1.051 954 V CA 1.943 64.275 62.300 0.054 0.000 1.036 954 V CB -1.035 30.831 31.823 0.073 0.000 0.654 954 V HN 0.511 nan 8.190 nan 0.000 0.451 955 K N 0.067 120.481 120.400 0.022 0.000 2.089 955 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 955 K C 2.186 178.792 176.600 0.009 0.000 1.048 955 K CA 1.948 58.241 56.287 0.010 0.000 0.926 955 K CB -0.242 32.259 32.500 0.003 0.000 0.714 955 K HN 0.375 nan 8.250 nan 0.000 0.448 956 E N 1.029 121.236 120.200 0.011 0.000 2.106 956 E HA -0.101 4.248 4.350 -0.000 0.000 0.192 956 E C 1.873 178.477 176.600 0.005 0.000 0.984 956 E CA 0.683 57.088 56.400 0.007 0.000 0.806 956 E CB -0.044 29.662 29.700 0.010 0.000 0.750 956 E HN 0.027 nan 8.360 nan 0.000 0.458 957 V N -0.122 119.797 119.914 0.010 0.000 2.270 957 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 957 V C 2.272 178.367 176.094 0.002 0.000 1.043 957 V CA 1.944 64.247 62.300 0.005 0.000 1.014 957 V CB -1.104 30.726 31.823 0.011 0.000 0.645 957 V HN 0.472 nan 8.190 nan 0.000 0.447 958 G N 0.223 109.027 108.800 0.006 0.000 2.476 958 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 958 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 958 G C 1.600 176.500 174.900 -0.000 0.000 1.164 958 G CA 1.381 46.483 45.100 0.003 0.000 0.768 958 G HN 0.452 nan 8.290 nan 0.000 0.560 959 L N 1.582 122.805 121.223 -0.000 0.000 2.012 959 L HA 0.063 4.403 4.340 -0.000 0.000 0.210 959 L C 2.975 179.842 176.870 -0.005 0.000 1.073 959 L CA 2.379 57.217 54.840 -0.002 0.000 0.748 959 L CB -1.020 41.038 42.059 -0.002 0.000 0.891 959 L HN 0.248 nan 8.230 nan 0.000 0.431 960 A N -0.439 122.378 122.820 -0.007 0.000 1.908 960 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 960 A C 2.268 179.844 177.584 -0.014 0.000 1.181 960 A CA 1.977 54.008 52.037 -0.012 0.000 0.627 960 A CB -1.126 17.865 19.000 -0.015 0.000 0.818 960 A HN 0.534 nan 8.150 nan 0.000 0.445 961 L N 0.045 121.261 121.223 -0.011 0.000 2.012 961 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 961 L C 2.441 179.305 176.870 -0.010 0.000 1.073 961 L CA 2.094 56.927 54.840 -0.012 0.000 0.748 961 L CB -0.729 41.325 42.059 -0.007 0.000 0.891 961 L HN 0.386 nan 8.230 nan 0.000 0.431 962 R N -1.419 119.077 120.500 -0.007 0.000 2.075 962 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 962 R C 2.021 178.317 176.300 -0.007 0.000 1.126 962 R CA 1.727 57.823 56.100 -0.006 0.000 0.963 962 R CB -0.867 29.430 30.300 -0.004 0.000 0.858 962 R HN 0.400 nan 8.270 nan 0.000 0.435 963 T N 1.945 116.494 114.554 -0.007 0.000 2.737 963 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 963 T C 1.714 176.409 174.700 -0.009 0.000 1.040 963 T CA 1.204 63.300 62.100 -0.007 0.000 1.142 963 T CB -0.181 68.683 68.868 -0.007 0.000 0.861 963 T HN 0.093 nan 8.240 nan 0.000 0.456 964 L N 0.564 121.779 121.223 -0.013 0.000 2.072 964 L HA 0.152 4.492 4.340 -0.000 0.000 0.205 964 L C 2.075 178.937 176.870 -0.014 0.000 1.079 964 L CA 1.473 56.304 54.840 -0.016 0.000 0.752 964 L CB -0.494 41.551 42.059 -0.022 0.000 0.906 964 L HN 0.236 nan 8.230 nan 0.000 0.436 965 L N -0.793 120.422 121.223 -0.013 0.000 2.109 965 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 965 L C 2.704 179.566 176.870 -0.013 0.000 1.086 965 L CA 0.913 55.745 54.840 -0.014 0.000 0.760 965 L CB -1.109 40.944 42.059 -0.011 0.000 0.910 965 L HN 0.336 nan 8.230 nan 0.000 0.437 966 A N 0.212 123.026 122.820 -0.010 0.000 1.892 966 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 966 A C 2.389 179.967 177.584 -0.010 0.000 1.188 966 A CA 2.592 54.624 52.037 -0.009 0.000 0.631 966 A CB -1.008 17.988 19.000 -0.006 0.000 0.822 966 A HN 0.377 nan 8.150 nan 0.000 0.447 967 T N -0.351 114.198 114.554 -0.009 0.000 2.708 967 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 967 T C 1.889 176.580 174.700 -0.014 0.000 1.037 967 T CA 1.635 63.731 62.100 -0.007 0.000 1.146 967 T CB -0.503 68.363 68.868 -0.002 0.000 0.865 967 T HN 0.167 nan 8.240 nan 0.000 0.435 968 V N 2.235 122.138 119.914 -0.018 0.000 2.332 968 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 968 V C 2.366 178.435 176.094 -0.042 0.000 1.055 968 V CA 1.751 64.033 62.300 -0.030 0.000 1.038 968 V CB -0.627 31.177 31.823 -0.032 0.000 0.651 968 V HN 0.461 nan 8.190 nan 0.000 0.450 969 D N -0.039 120.342 120.400 -0.032 0.000 2.123 969 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 969 D C 2.135 178.415 176.300 -0.032 0.000 0.992 969 D CA 1.405 55.385 54.000 -0.034 0.000 0.833 969 D CB -0.175 40.613 40.800 -0.019 0.000 0.954 969 D HN 0.557 nan 8.370 nan 0.000 0.455 970 E N -0.600 119.587 120.200 -0.022 0.000 2.418 970 E HA -0.056 4.294 4.350 -0.000 0.000 0.197 970 E C 1.501 178.090 176.600 -0.020 0.000 1.026 970 E CA 0.734 57.125 56.400 -0.015 0.000 0.862 970 E CB 0.260 29.956 29.700 -0.008 0.000 0.799 970 E HN 0.196 nan 8.360 nan 0.000 0.518 971 T N -0.023 114.510 114.554 -0.034 0.000 3.046 971 T HA 0.089 4.439 4.350 -0.000 0.000 0.242 971 T C 1.829 176.489 174.700 -0.065 0.000 1.018 971 T CA -0.122 61.957 62.100 -0.035 0.000 1.131 971 T CB 0.035 68.884 68.868 -0.031 0.000 0.904 971 T HN 0.047 nan 8.240 nan 0.000 0.459 972 I N 1.952 122.448 120.570 -0.124 0.000 2.203 972 I HA -0.271 3.899 4.170 -0.000 0.000 0.237 972 I C -0.919 175.086 176.117 -0.187 0.000 0.993 972 I CA 1.947 63.080 61.300 -0.278 0.000 1.277 972 I CB -1.410 36.401 38.000 -0.316 0.000 0.984 972 I HN 0.208 nan 8.210 nan 0.000 0.402 973 P HA -0.112 nan 4.420 nan 0.000 0.228 973 P C 1.509 178.861 177.300 0.087 0.000 1.151 973 P CA 1.254 64.405 63.100 0.086 0.000 0.770 973 P CB -0.028 31.706 31.700 0.058 0.000 0.786 974 L N -2.583 118.665 121.223 0.043 0.000 2.446 974 L HA 0.062 4.402 4.340 -0.000 0.000 0.219 974 L C 0.941 177.846 176.870 0.060 0.000 1.116 974 L CA 0.218 55.083 54.840 0.042 0.000 0.844 974 L CB -0.382 41.689 42.059 0.019 0.000 0.970 974 L HN -0.058 nan 8.230 nan 0.000 0.457 975 L N 0.445 121.717 121.223 0.081 0.000 2.343 975 L HA 0.393 4.733 4.340 -0.000 0.000 0.275 975 L C -1.978 175.017 176.870 0.208 0.000 1.056 975 L CA -2.161 52.738 54.840 0.098 0.000 0.804 975 L CB 0.468 42.551 42.059 0.040 0.000 1.203 975 L HN -0.240 nan 8.230 nan 0.000 0.440 976 P HA -0.122 nan 4.420 nan 0.000 0.269 976 P C 0.115 177.458 177.300 0.073 0.000 1.205 976 P CA 0.082 63.232 63.100 0.084 0.000 0.780 976 P CB 0.635 32.365 31.700 0.051 0.000 0.858 977 A N 2.117 124.876 122.820 -0.100 0.000 1.930 977 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 977 A C 2.072 179.546 177.584 -0.183 0.000 1.175 977 A CA 1.937 53.764 52.037 -0.350 0.000 0.627 977 A CB -1.590 17.267 19.000 -0.239 0.000 0.815 977 A HN 0.625 nan 8.150 nan 0.000 0.443 978 S N -0.288 115.385 115.700 -0.045 0.000 2.547 978 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 978 S C 1.418 176.048 174.600 0.050 0.000 0.980 978 S CA 1.444 59.643 58.200 -0.001 0.000 0.941 978 S CB -0.758 62.443 63.200 0.001 0.000 0.763 978 S HN 0.821 nan 8.310 nan 0.000 0.532 979 T N -2.278 112.347 114.554 0.118 0.000 3.044 979 T HA 0.251 4.601 4.350 -0.000 0.000 0.260 979 T C 1.215 176.016 174.700 0.168 0.000 1.019 979 T CA -0.327 61.847 62.100 0.123 0.000 0.921 979 T CB -0.518 68.414 68.868 0.108 0.000 1.053 979 T HN 0.515 nan 8.240 nan 0.000 0.533 980 H N 1.596 120.669 119.070 0.005 0.000 2.321 980 H HA 0.040 4.596 4.556 -0.000 0.000 0.300 980 H C 2.528 177.859 175.328 0.005 0.000 1.087 980 H CA 1.204 57.255 56.048 0.005 0.000 1.319 980 H CB 0.192 29.956 29.762 0.005 0.000 1.379 980 H HN 0.298 nan 8.280 nan 0.000 0.501 981 R N 0.941 121.524 120.500 0.139 0.000 2.113 981 R HA -0.198 4.142 4.340 -0.000 0.000 0.231 981 R C 2.297 178.626 176.300 0.048 0.000 1.129 981 R CA 1.560 57.704 56.100 0.074 0.000 0.915 981 R CB -0.738 29.592 30.300 0.050 0.000 0.837 981 R HN 0.472 nan 8.270 nan 0.000 0.430 982 E N 0.858 121.084 120.200 0.043 0.000 2.108 982 E HA -0.248 4.102 4.350 -0.000 0.000 0.203 982 E C 2.052 178.664 176.600 0.019 0.000 1.022 982 E CA 1.725 58.142 56.400 0.028 0.000 0.823 982 E CB -0.125 29.592 29.700 0.029 0.000 0.744 982 E HN 0.339 nan 8.360 nan 0.000 0.456 983 I N 0.430 121.009 120.570 0.015 0.000 2.113 983 I HA -0.262 3.908 4.170 -0.000 0.000 0.238 983 I C 2.420 178.533 176.117 -0.007 0.000 1.070 983 I CA 1.542 62.838 61.300 -0.006 0.000 1.332 983 I CB -0.401 37.577 38.000 -0.037 0.000 1.044 983 I HN 0.172 nan 8.210 nan 0.000 0.402 984 E N 0.397 120.595 120.200 -0.002 0.000 2.097 984 E HA -0.256 4.093 4.350 -0.000 0.000 0.196 984 E C 2.285 178.888 176.600 0.005 0.000 1.000 984 E CA 1.458 57.858 56.400 -0.000 0.000 0.804 984 E CB -0.095 29.613 29.700 0.014 0.000 0.740 984 E HN 0.373 nan 8.360 nan 0.000 0.454 985 M N 0.059 119.665 119.600 0.010 0.000 2.117 985 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 985 M C 2.529 178.833 176.300 0.006 0.000 1.065 985 M CA 1.375 56.681 55.300 0.010 0.000 1.114 985 M CB -0.981 31.627 32.600 0.013 0.000 1.361 985 M HN 0.152 nan 8.290 nan 0.000 0.408 986 A N -0.214 122.608 122.820 0.004 0.000 1.978 986 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 986 A C 2.119 179.702 177.584 -0.002 0.000 1.170 986 A CA 1.683 53.720 52.037 0.001 0.000 0.636 986 A CB -0.704 18.296 19.000 -0.001 0.000 0.810 986 A HN 0.606 nan 8.150 nan 0.000 0.448 987 Q N -0.876 118.922 119.800 -0.005 0.000 2.016 987 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 987 Q C 2.154 178.153 176.000 -0.002 0.000 0.978 987 Q CA 1.679 57.478 55.803 -0.006 0.000 0.833 987 Q CB -0.152 28.581 28.738 -0.010 0.000 0.895 987 Q HN 0.534 nan 8.270 nan 0.000 0.427 988 K N 0.640 121.041 120.400 0.001 0.000 2.015 988 K HA -0.239 4.080 4.320 -0.000 0.000 0.220 988 K C 1.858 178.461 176.600 0.004 0.000 1.055 988 K CA 1.430 57.719 56.287 0.004 0.000 0.951 988 K CB -0.760 31.743 32.500 0.006 0.000 0.725 988 K HN 0.074 nan 8.250 nan 0.000 0.449 989 L N 0.873 122.099 121.223 0.005 0.000 1.997 989 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 989 L C 1.970 178.843 176.870 0.006 0.000 1.074 989 L CA 1.747 56.591 54.840 0.007 0.000 0.763 989 L CB -0.608 41.455 42.059 0.007 0.000 0.890 989 L HN 0.291 nan 8.230 nan 0.000 0.434 990 L N -0.684 120.540 121.223 0.002 0.000 2.012 990 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 990 L C 2.450 179.321 176.870 0.003 0.000 1.073 990 L CA 1.557 56.397 54.840 0.001 0.000 0.748 990 L CB -0.794 41.262 42.059 -0.005 0.000 0.891 990 L HN 0.436 nan 8.230 nan 0.000 0.431 991 N N -0.551 118.150 118.700 0.002 0.000 2.043 991 N HA -0.218 4.522 4.740 -0.000 0.000 0.193 991 N C 2.057 177.571 175.510 0.007 0.000 1.037 991 N CA 1.782 54.834 53.050 0.004 0.000 0.851 991 N CB -0.406 38.082 38.487 0.003 0.000 1.027 991 N HN 0.236 nan 8.380 nan 0.000 0.422 992 S N 1.228 116.933 115.700 0.007 0.000 2.372 992 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 992 S C 1.353 175.961 174.600 0.013 0.000 1.044 992 S CA 1.678 59.884 58.200 0.010 0.000 1.050 992 S CB -0.284 62.922 63.200 0.010 0.000 0.901 992 S HN 0.191 nan 8.310 nan 0.000 0.447 993 D N 0.784 121.192 120.400 0.013 0.000 2.123 993 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 993 D C 1.906 178.217 176.300 0.017 0.000 0.992 993 D CA 1.043 55.053 54.000 0.017 0.000 0.833 993 D CB -0.621 40.190 40.800 0.018 0.000 0.954 993 D HN 0.383 nan 8.370 nan 0.000 0.455 994 L N 0.928 122.159 121.223 0.013 0.000 2.046 994 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 994 L C 2.159 179.038 176.870 0.015 0.000 1.077 994 L CA 2.037 56.885 54.840 0.013 0.000 0.747 994 L CB -1.086 40.979 42.059 0.009 0.000 0.896 994 L HN 0.054 nan 8.230 nan 0.000 0.432 995 G N -0.993 107.815 108.800 0.013 0.000 2.514 995 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.217 995 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.217 995 G C 1.481 176.390 174.900 0.015 0.000 1.198 995 G CA 0.938 46.045 45.100 0.012 0.000 0.780 995 G HN 0.457 nan 8.290 nan 0.000 0.565 996 E N -0.030 120.180 120.200 0.017 0.000 2.160 996 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 996 E C 2.300 178.915 176.600 0.025 0.000 0.991 996 E CA 0.873 57.286 56.400 0.021 0.000 0.810 996 E CB -0.366 29.348 29.700 0.022 0.000 0.742 996 E HN 0.356 nan 8.360 nan 0.000 0.466 997 L N -0.056 121.182 121.223 0.026 0.000 2.072 997 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 997 L C 2.018 178.907 176.870 0.031 0.000 1.079 997 L CA 1.492 56.350 54.840 0.030 0.000 0.752 997 L CB -0.385 41.692 42.059 0.030 0.000 0.906 997 L HN 0.219 nan 8.230 nan 0.000 0.436 998 I N 0.225 120.810 120.570 0.026 0.000 2.208 998 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 998 I C 2.046 178.174 176.117 0.018 0.000 1.097 998 I CA 1.522 62.837 61.300 0.025 0.000 1.363 998 I CB -0.699 37.311 38.000 0.017 0.000 1.051 998 I HN 0.358 nan 8.210 nan 0.000 0.413 999 N N 0.984 119.692 118.700 0.012 0.000 2.061 999 N HA -0.192 4.547 4.740 -0.000 0.000 0.193 999 N C 1.727 177.233 175.510 -0.008 0.000 1.030 999 N CA 1.232 54.283 53.050 0.002 0.000 0.856 999 N CB -0.231 38.261 38.487 0.009 0.000 1.023 999 N HN 0.254 nan 8.380 nan 0.000 0.424 1000 K N 0.551 120.958 120.400 0.011 0.000 2.103 1000 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 1000 K C 1.984 178.586 176.600 0.004 0.000 1.052 1000 K CA 0.525 56.820 56.287 0.013 0.000 0.945 1000 K CB -0.471 32.061 32.500 0.054 0.000 0.722 1000 K HN 0.343 nan 8.250 nan 0.000 0.443 1001 M N 1.235 120.855 119.600 0.033 0.000 2.144 1001 M HA -0.246 4.233 4.480 -0.000 0.000 0.260 1001 M C 1.716 178.063 176.300 0.080 0.000 1.067 1001 M CA 1.794 57.143 55.300 0.082 0.000 1.095 1001 M CB 0.031 32.693 32.600 0.104 0.000 1.365 1001 M HN -0.006 nan 8.290 nan 0.000 0.406 1002 K N 0.006 120.415 120.400 0.015 0.000 2.076 1002 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 1002 K C 1.888 178.446 176.600 -0.069 0.000 1.051 1002 K CA 1.026 57.304 56.287 -0.015 0.000 0.949 1002 K CB -0.151 32.331 32.500 -0.031 0.000 0.726 1002 K HN 0.346 nan 8.250 nan 0.000 0.443 1003 L N 0.815 121.962 121.223 -0.126 0.000 1.990 1003 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 1003 L C 2.491 179.266 176.870 -0.159 0.000 1.072 1003 L CA 1.481 56.163 54.840 -0.263 0.000 0.755 1003 L CB -0.544 41.158 42.059 -0.595 0.000 0.889 1003 L HN 0.216 nan 8.230 nan 0.000 0.432 1004 A N -1.212 121.569 122.820 -0.066 0.000 2.125 1004 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 1004 A C 2.177 179.872 177.584 0.185 0.000 1.156 1004 A CA 1.439 53.540 52.037 0.107 0.000 0.671 1004 A CB -0.344 18.683 19.000 0.045 0.000 0.794 1004 A HN 0.543 nan 8.150 nan 0.000 0.459 1005 Q N -1.497 118.383 119.800 0.132 0.000 2.250 1005 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 1005 Q C 2.215 178.203 176.000 -0.021 0.000 0.941 1005 Q CA 1.005 56.875 55.803 0.111 0.000 0.872 1005 Q CB -0.056 28.712 28.738 0.050 0.000 0.965 1005 Q HN 0.830 nan 8.270 nan 0.000 0.480 1006 Q N -0.046 119.656 119.800 -0.163 0.000 2.096 1006 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 1006 Q C 0.134 175.892 176.000 -0.402 0.000 0.982 1006 Q CA 1.390 56.947 55.803 -0.410 0.000 0.850 1006 Q CB 0.183 28.455 28.738 -0.778 0.000 0.901 1006 Q HN 0.422 nan 8.270 nan 0.000 0.422 1007 Y N -0.511 119.807 120.300 0.030 0.000 2.801 1007 Y HA 0.284 4.834 4.550 0.000 0.000 0.318 1007 Y C -0.403 175.552 175.900 0.093 0.000 1.073 1007 Y CA -0.951 57.196 58.100 0.078 0.000 1.360 1007 Y CB 0.651 39.200 38.460 0.149 0.000 1.220 1007 Y HN -0.173 nan 8.280 nan 0.000 0.536 1008 V N 1.937 121.951 119.914 0.166 0.000 2.673 1008 V HA -0.167 3.953 4.120 -0.000 0.000 0.303 1008 V C 1.065 177.230 176.094 0.119 0.000 1.046 1008 V CA -0.015 62.373 62.300 0.146 0.000 1.126 1008 V CB 0.680 32.565 31.823 0.105 0.000 0.934 1008 V HN 0.725 nan 8.190 nan 0.000 0.487 1009 M N 2.810 122.475 119.600 0.108 0.000 2.212 1009 M HA -0.176 4.304 4.480 -0.000 0.000 0.193 1009 M C 0.096 176.446 176.300 0.084 0.000 0.493 1009 M CA 1.127 56.475 55.300 0.081 0.000 0.427 1009 M CB -1.071 31.566 32.600 0.061 0.000 1.120 1009 M HN 1.043 nan 8.290 nan 0.000 0.929 1010 T N -4.814 109.801 114.554 0.103 0.000 2.864 1010 T HA 0.584 4.934 4.350 -0.000 0.000 0.299 1010 T C 0.921 175.665 174.700 0.074 0.000 1.166 1010 T CA -0.331 61.829 62.100 0.101 0.000 1.007 1010 T CB 1.637 70.603 68.868 0.163 0.000 1.219 1010 T HN 0.266 nan 8.240 nan 0.000 0.506 1011 S N 1.092 116.819 115.700 0.046 0.000 2.422 1011 S HA -0.207 4.262 4.470 -0.000 0.000 0.241 1011 S C 1.723 176.318 174.600 -0.009 0.000 1.076 1011 S CA 1.880 60.087 58.200 0.011 0.000 1.066 1011 S CB -0.983 62.213 63.200 -0.005 0.000 0.890 1011 S HN 0.678 nan 8.310 nan 0.000 0.465 1012 L N 0.550 121.775 121.223 0.004 0.000 2.477 1012 L HA 0.095 4.435 4.340 -0.000 0.000 0.220 1012 L C 2.652 179.549 176.870 0.045 0.000 1.106 1012 L CA 0.096 54.903 54.840 -0.054 0.000 0.851 1012 L CB -0.512 41.439 42.059 -0.181 0.000 0.994 1012 L HN 0.182 nan 8.230 nan 0.000 0.462 1013 Q N 0.753 120.630 119.800 0.127 0.000 1.954 1013 Q HA -0.365 3.975 4.340 -0.000 0.000 0.222 1013 Q C 2.181 178.231 176.000 0.083 0.000 1.053 1013 Q CA 2.428 58.318 55.803 0.145 0.000 0.900 1013 Q CB -0.337 28.462 28.738 0.101 0.000 1.021 1013 Q HN 0.423 nan 8.270 nan 0.000 0.423 1014 Q N 0.138 119.951 119.800 0.021 0.000 2.112 1014 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 1014 Q C 1.789 177.763 176.000 -0.044 0.000 0.987 1014 Q CA 1.554 57.347 55.803 -0.017 0.000 0.858 1014 Q CB -0.238 28.486 28.738 -0.023 0.000 0.905 1014 Q HN 0.355 nan 8.270 nan 0.000 0.420 1015 E N -1.224 118.919 120.200 -0.095 0.000 2.418 1015 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 1015 E C 1.346 177.830 176.600 -0.193 0.000 1.026 1015 E CA 0.583 56.881 56.400 -0.169 0.000 0.862 1015 E CB -0.097 29.454 29.700 -0.248 0.000 0.799 1015 E HN 0.486 nan 8.360 nan 0.000 0.518 1016 Y N 0.932 121.198 120.300 -0.057 0.000 2.397 1016 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 1016 Y C 2.100 177.964 175.900 -0.060 0.000 1.115 1016 Y CA 0.532 58.607 58.100 -0.042 0.000 1.208 1016 Y CB 0.131 38.592 38.460 0.002 0.000 1.046 1016 Y HN -0.068 nan 8.280 nan 0.000 0.552 1017 K N 0.245 120.676 120.400 0.052 0.000 2.147 1017 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 1017 K C 1.966 178.549 176.600 -0.027 0.000 1.049 1017 K CA 1.193 57.452 56.287 -0.048 0.000 0.936 1017 K CB -0.053 32.379 32.500 -0.113 0.000 0.722 1017 K HN 0.196 nan 8.250 nan 0.000 0.446 1018 K N 0.950 121.336 120.400 -0.023 0.000 2.063 1018 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 1018 K C 2.077 178.670 176.600 -0.012 0.000 1.048 1018 K CA 1.661 57.930 56.287 -0.030 0.000 0.928 1018 K CB 0.020 32.488 32.500 -0.053 0.000 0.713 1018 K HN 0.304 nan 8.250 nan 0.000 0.442 1019 Q N -0.239 119.572 119.800 0.019 0.000 2.311 1019 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 1019 Q C 1.995 178.020 176.000 0.042 0.000 0.954 1019 Q CA 0.666 56.492 55.803 0.039 0.000 0.885 1019 Q CB -0.042 28.752 28.738 0.093 0.000 0.963 1019 Q HN 0.333 nan 8.270 nan 0.000 0.471 1020 M N 0.277 119.899 119.600 0.037 0.000 2.086 1020 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 1020 M C 1.742 178.053 176.300 0.018 0.000 1.067 1020 M CA 1.269 56.581 55.300 0.020 0.000 1.116 1020 M CB -0.160 32.432 32.600 -0.013 0.000 1.348 1020 M HN 0.199 nan 8.290 nan 0.000 0.407 1021 L N -0.030 121.197 121.223 0.007 0.000 2.042 1021 L HA -0.179 4.160 4.340 -0.000 0.000 0.210 1021 L C 2.534 179.424 176.870 0.032 0.000 1.076 1021 L CA 1.924 56.775 54.840 0.018 0.000 0.749 1021 L CB -1.504 40.557 42.059 0.003 0.000 0.893 1021 L HN 0.316 nan 8.230 nan 0.000 0.432 1022 T N -0.552 114.004 114.554 0.003 0.000 2.720 1022 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 1022 T C 1.954 176.674 174.700 0.032 0.000 1.037 1022 T CA 1.375 63.465 62.100 -0.017 0.000 1.144 1022 T CB -0.398 68.448 68.868 -0.037 0.000 0.864 1022 T HN 0.426 nan 8.240 nan 0.000 0.444 1023 A N 1.267 124.109 122.820 0.038 0.000 1.930 1023 A HA 0.256 4.576 4.320 -0.000 0.000 0.217 1023 A C 2.620 180.240 177.584 0.060 0.000 1.175 1023 A CA 1.674 53.738 52.037 0.046 0.000 0.627 1023 A CB -0.989 18.033 19.000 0.037 0.000 0.815 1023 A HN 0.507 nan 8.150 nan 0.000 0.443 1024 A N -1.217 121.641 122.820 0.063 0.000 1.872 1024 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 1024 A C 2.120 179.753 177.584 0.083 0.000 1.187 1024 A CA 1.640 53.711 52.037 0.057 0.000 0.614 1024 A CB -0.946 18.081 19.000 0.044 0.000 0.826 1024 A HN 0.703 nan 8.150 nan 0.000 0.442 1025 H N 0.744 119.811 119.070 -0.004 0.000 2.390 1025 H HA -0.130 4.426 4.556 -0.000 0.000 0.298 1025 H C 2.136 177.461 175.328 -0.005 0.000 1.106 1025 H CA 1.865 57.910 56.048 -0.006 0.000 1.297 1025 H CB -0.402 29.356 29.762 -0.006 0.000 1.375 1025 H HN 0.380 nan 8.280 nan 0.000 0.509 1026 A N 1.192 124.161 122.820 0.248 0.000 1.877 1026 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 1026 A C 2.672 180.291 177.584 0.058 0.000 1.186 1026 A CA 1.481 53.611 52.037 0.155 0.000 0.620 1026 A CB -1.027 18.031 19.000 0.096 0.000 0.822 1026 A HN 0.413 nan 8.150 nan 0.000 0.443 1027 L N -0.196 121.049 121.223 0.038 0.000 1.989 1027 L HA -0.155 4.184 4.340 -0.000 0.000 0.211 1027 L C 2.816 179.672 176.870 -0.023 0.000 1.071 1027 L CA 2.356 57.200 54.840 0.008 0.000 0.749 1027 L CB -0.854 41.210 42.059 0.009 0.000 0.890 1027 L HN 0.389 nan 8.230 nan 0.000 0.431 1028 A N -1.310 121.481 122.820 -0.049 0.000 1.883 1028 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 1028 A C 2.303 179.825 177.584 -0.104 0.000 1.186 1028 A CA 2.215 54.197 52.037 -0.091 0.000 0.624 1028 A CB -1.255 17.666 19.000 -0.132 0.000 0.822 1028 A HN 0.306 nan 8.150 nan 0.000 0.444 1029 V N 0.815 120.652 119.914 -0.128 0.000 2.282 1029 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 1029 V C 2.176 178.246 176.094 -0.041 0.000 1.057 1029 V CA 2.484 64.728 62.300 -0.093 0.000 1.032 1029 V CB -0.772 31.023 31.823 -0.048 0.000 0.645 1029 V HN 0.558 nan 8.190 nan 0.000 0.447 1030 D N -0.163 120.224 120.400 -0.021 0.000 2.183 1030 D HA -0.065 4.575 4.640 -0.000 0.000 0.203 1030 D C 2.188 178.476 176.300 -0.020 0.000 0.969 1030 D CA 1.433 55.426 54.000 -0.011 0.000 0.842 1030 D CB -0.108 40.692 40.800 0.001 0.000 0.957 1030 D HN 0.474 nan 8.370 nan 0.000 0.484 1031 A N 1.368 124.169 122.820 -0.032 0.000 1.898 1031 A HA -0.163 4.156 4.320 -0.000 0.000 0.216 1031 A C 2.123 179.680 177.584 -0.045 0.000 1.181 1031 A CA 1.115 53.129 52.037 -0.039 0.000 0.620 1031 A CB -0.313 18.657 19.000 -0.050 0.000 0.819 1031 A HN -0.035 nan 8.150 nan 0.000 0.442 1032 K N 0.340 120.708 120.400 -0.053 0.000 2.103 1032 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 1032 K C 1.826 178.411 176.600 -0.026 0.000 1.048 1032 K CA 1.683 57.941 56.287 -0.049 0.000 0.930 1032 K CB -0.473 31.992 32.500 -0.058 0.000 0.716 1032 K HN 0.640 nan 8.250 nan 0.000 0.444 1033 N N 0.668 119.356 118.700 -0.020 0.000 2.270 1033 N HA -0.158 4.582 4.740 -0.000 0.000 0.181 1033 N C 1.976 177.483 175.510 -0.004 0.000 1.016 1033 N CA 0.522 53.568 53.050 -0.007 0.000 0.870 1033 N CB 0.055 38.541 38.487 -0.002 0.000 0.979 1033 N HN 0.065 nan 8.380 nan 0.000 0.431 1034 L N 1.696 122.914 121.223 -0.010 0.000 1.989 1034 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 1034 L C 2.367 179.236 176.870 -0.003 0.000 1.071 1034 L CA 1.317 56.152 54.840 -0.008 0.000 0.749 1034 L CB -1.207 40.844 42.059 -0.014 0.000 0.890 1034 L HN 0.192 nan 8.230 nan 0.000 0.431 1035 L N -0.105 121.114 121.223 -0.006 0.000 2.034 1035 L HA -0.310 4.030 4.340 -0.000 0.000 0.217 1035 L C 2.124 179.009 176.870 0.026 0.000 1.077 1035 L CA 2.320 57.167 54.840 0.012 0.000 0.769 1035 L CB -1.115 40.947 42.059 0.004 0.000 0.890 1035 L HN 0.379 nan 8.230 nan 0.000 0.435 1036 D N -0.698 119.713 120.400 0.018 0.000 2.116 1036 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 1036 D C 2.270 178.581 176.300 0.019 0.000 0.998 1036 D CA 1.970 55.983 54.000 0.021 0.000 0.836 1036 D CB -0.428 40.382 40.800 0.015 0.000 0.951 1036 D HN 0.350 nan 8.370 nan 0.000 0.449 1037 V N 1.726 121.648 119.914 0.013 0.000 2.233 1037 V HA -0.249 3.870 4.120 -0.000 0.000 0.247 1037 V C 2.587 178.689 176.094 0.014 0.000 1.050 1037 V CA 1.104 63.412 62.300 0.013 0.000 1.010 1037 V CB -0.473 31.355 31.823 0.008 0.000 0.637 1037 V HN 0.166 nan 8.190 nan 0.000 0.444 1038 I N 0.545 121.121 120.570 0.011 0.000 2.113 1038 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 1038 I C 2.420 178.548 176.117 0.018 0.000 1.057 1038 I CA 2.209 63.515 61.300 0.010 0.000 1.314 1038 I CB -1.402 36.605 38.000 0.013 0.000 1.022 1038 I HN 0.373 nan 8.210 nan 0.000 0.408 1039 D N 0.611 121.027 120.400 0.026 0.000 2.103 1039 D HA -0.208 4.432 4.640 -0.000 0.000 0.190 1039 D C 2.210 178.522 176.300 0.019 0.000 0.997 1039 D CA 1.244 55.260 54.000 0.026 0.000 0.833 1039 D CB -0.368 40.452 40.800 0.033 0.000 0.961 1039 D HN 0.337 nan 8.370 nan 0.000 0.447 1040 Q N 0.200 120.011 119.800 0.019 0.000 2.197 1040 Q HA -0.132 4.208 4.340 -0.000 0.000 0.207 1040 Q C 2.075 178.087 176.000 0.020 0.000 0.984 1040 Q CA 1.303 57.117 55.803 0.018 0.000 0.869 1040 Q CB -0.484 28.265 28.738 0.018 0.000 0.906 1040 Q HN 0.323 nan 8.270 nan 0.000 0.426 1041 A N 1.015 123.848 122.820 0.022 0.000 1.854 1041 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 1041 A C 2.162 179.760 177.584 0.024 0.000 1.192 1041 A CA 1.109 53.163 52.037 0.027 0.000 0.611 1041 A CB -0.409 18.607 19.000 0.027 0.000 0.832 1041 A HN 0.274 nan 8.150 nan 0.000 0.442 1042 R N -0.279 120.232 120.500 0.018 0.000 2.094 1042 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 1042 R C 2.092 178.400 176.300 0.013 0.000 1.137 1042 R CA 1.595 57.704 56.100 0.015 0.000 0.943 1042 R CB -0.769 29.538 30.300 0.011 0.000 0.850 1042 R HN 0.467 nan 8.270 nan 0.000 0.433 1043 L N 0.927 122.157 121.223 0.012 0.000 2.042 1043 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 1043 L C 2.530 179.406 176.870 0.011 0.000 1.076 1043 L CA 1.664 56.509 54.840 0.009 0.000 0.749 1043 L CB -0.485 41.579 42.059 0.009 0.000 0.893 1043 L HN 0.265 nan 8.230 nan 0.000 0.432 1044 K N -0.681 119.728 120.400 0.015 0.000 2.002 1044 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 1044 K C 2.053 178.662 176.600 0.015 0.000 1.048 1044 K CA 1.607 57.903 56.287 0.015 0.000 0.930 1044 K CB -0.124 32.388 32.500 0.020 0.000 0.714 1044 K HN 0.049 nan 8.250 nan 0.000 0.438 1045 M N 0.636 120.247 119.600 0.019 0.000 2.319 1045 M HA -0.028 4.452 4.480 -0.000 0.000 0.265 1045 M C 1.410 177.717 176.300 0.013 0.000 1.068 1045 M CA 1.357 56.668 55.300 0.019 0.000 1.118 1045 M CB 0.105 32.720 32.600 0.025 0.000 1.395 1045 M HN 0.073 nan 8.290 nan 0.000 0.435 1046 L N -1.071 120.158 121.223 0.010 0.000 2.492 1046 L HA 0.222 4.561 4.340 -0.000 0.000 0.223 1046 L C 1.199 178.071 176.870 0.004 0.000 1.132 1046 L CA 0.533 55.376 54.840 0.006 0.000 0.850 1046 L CB -0.352 41.709 42.059 0.003 0.000 0.966 1046 L HN 0.568 nan 8.230 nan 0.000 0.454 1047 G N 0.231 109.034 108.800 0.006 0.000 2.142 1047 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.225 1047 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.225 1047 G C 0.137 175.039 174.900 0.003 0.000 1.015 1047 G CA 0.134 45.236 45.100 0.004 0.000 0.716 1047 G HN 0.337 nan 8.290 nan 0.000 0.508 1048 Q N 1.339 121.141 119.800 0.003 0.000 2.395 1048 Q HA 0.536 4.876 4.340 -0.000 0.000 0.271 1048 Q C 1.027 177.028 176.000 0.003 0.000 1.026 1048 Q CA 1.068 56.872 55.803 0.002 0.000 0.900 1048 Q CB 0.411 29.151 28.738 0.003 0.000 1.266 1048 Q HN 0.583 nan 8.270 nan 0.000 0.430 1049 T N 0.000 114.555 114.554 0.002 0.000 3.816 1049 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1049 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1049 T CB 0.000 68.869 68.868 0.001 0.000 0.612 1049 T HN 0.000 nan 8.240 nan 0.000 0.658