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 1k05_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 LGQTR 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 0.000 175.481 175.510 -0.048 0.000 1.280 916 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 916 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 917 L N 2.175 123.357 121.223 -0.069 0.000 2.295 917 L HA 0.325 4.665 4.340 -0.000 0.000 0.285 917 L C 0.062 176.867 176.870 -0.108 0.000 1.035 917 L CA -0.622 54.172 54.840 -0.077 0.000 0.806 917 L CB 1.614 43.627 42.059 -0.078 0.000 1.214 917 L HN -0.033 nan 8.230 nan 0.000 0.426 918 D N 3.317 123.667 120.400 -0.083 0.000 2.417 918 D HA -0.002 4.638 4.640 -0.000 0.000 0.250 918 D C 0.652 176.878 176.300 -0.123 0.000 1.166 918 D CA 0.089 54.035 54.000 -0.090 0.000 0.881 918 D CB 1.027 41.794 40.800 -0.055 0.000 1.164 918 D HN 0.352 nan 8.370 nan 0.000 0.467 919 R N 2.061 122.458 120.500 -0.171 0.000 2.308 919 R HA -0.004 4.336 4.340 -0.000 0.000 0.202 919 R C 2.007 178.261 176.300 -0.078 0.000 0.898 919 R CA 0.305 56.276 56.100 -0.216 0.000 1.046 919 R CB -0.584 29.414 30.300 -0.504 0.000 1.026 919 R HN 0.541 nan 8.270 nan 0.000 0.512 920 S N 1.600 117.270 115.700 -0.050 0.000 2.428 920 S HA -0.135 4.335 4.470 -0.000 0.000 0.240 920 S C 0.877 175.482 174.600 0.007 0.000 1.036 920 S CA 1.236 59.429 58.200 -0.011 0.000 1.009 920 S CB -0.176 63.016 63.200 -0.013 0.000 0.803 920 S HN 0.247 nan 8.310 nan 0.000 0.486 921 N N 1.243 119.944 118.700 0.001 0.000 2.622 921 N HA 0.196 4.936 4.740 -0.000 0.000 0.304 921 N C -1.749 173.771 175.510 0.018 0.000 1.844 921 N CA -0.099 52.959 53.050 0.013 0.000 0.886 921 N CB 0.922 39.413 38.487 0.006 0.000 1.366 921 N HN 0.332 nan 8.380 nan 0.000 0.491 922 D N 1.248 121.670 120.400 0.036 0.000 2.464 922 D HA 0.209 4.849 4.640 -0.000 0.000 0.243 922 D C 0.907 177.268 176.300 0.102 0.000 1.104 922 D CA -0.286 53.747 54.000 0.055 0.000 0.883 922 D CB 0.983 41.806 40.800 0.039 0.000 1.050 922 D HN -0.222 nan 8.370 nan 0.000 0.524 923 K N 1.949 122.388 120.400 0.066 0.000 2.025 923 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 923 K C 1.933 178.571 176.600 0.063 0.000 1.049 923 K CA 0.638 56.960 56.287 0.058 0.000 0.933 923 K CB -0.560 31.957 32.500 0.030 0.000 0.714 923 K HN 0.288 nan 8.250 nan 0.000 0.438 924 V N 1.186 121.135 119.914 0.060 0.000 2.236 924 V HA -0.341 3.779 4.120 -0.000 0.000 0.255 924 V C 2.248 178.386 176.094 0.073 0.000 1.068 924 V CA 2.339 64.670 62.300 0.052 0.000 1.044 924 V CB -0.722 31.133 31.823 0.054 0.000 0.653 924 V HN 0.258 nan 8.190 nan 0.000 0.448 925 Y N 0.850 121.146 120.300 -0.008 0.000 2.053 925 Y HA -0.340 4.210 4.550 -0.000 0.000 0.277 925 Y C 2.792 178.688 175.900 -0.007 0.000 1.159 925 Y CA 2.556 60.652 58.100 -0.007 0.000 1.125 925 Y CB -0.389 38.068 38.460 -0.005 0.000 0.969 925 Y HN 0.388 nan 8.280 nan 0.000 0.492 926 E N -0.056 120.202 120.200 0.098 0.000 2.114 926 E HA -0.318 4.032 4.350 -0.000 0.000 0.199 926 E C 1.622 178.168 176.600 -0.089 0.000 1.008 926 E CA 2.034 58.428 56.400 -0.010 0.000 0.810 926 E CB -0.232 29.510 29.700 0.071 0.000 0.739 926 E HN 0.587 nan 8.360 nan 0.000 0.456 927 N N -0.417 118.249 118.700 -0.056 0.000 2.250 927 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 927 N C 1.689 177.145 175.510 -0.091 0.000 1.017 927 N CA 1.078 54.093 53.050 -0.058 0.000 0.866 927 N CB -0.050 38.420 38.487 -0.029 0.000 0.985 927 N HN 0.023 nan 8.380 nan 0.000 0.429 928 V N 0.492 120.335 119.914 -0.118 0.000 2.515 928 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 928 V C 1.955 177.940 176.094 -0.181 0.000 1.058 928 V CA 1.658 63.881 62.300 -0.129 0.000 1.064 928 V CB -0.853 30.900 31.823 -0.117 0.000 0.675 928 V HN 0.366 nan 8.190 nan 0.000 0.461 929 T N 0.316 114.700 114.554 -0.283 0.000 2.777 929 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 929 T C 1.931 176.540 174.700 -0.151 0.000 1.040 929 T CA 1.516 63.449 62.100 -0.278 0.000 1.141 929 T CB -0.551 68.083 68.868 -0.390 0.000 0.868 929 T HN 0.615 nan 8.240 nan 0.000 0.444 930 G N 1.676 110.405 108.800 -0.118 0.000 2.433 930 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 930 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 930 G C 1.512 176.376 174.900 -0.061 0.000 1.186 930 G CA 0.774 45.831 45.100 -0.071 0.000 0.779 930 G HN 0.390 nan 8.290 nan 0.000 0.543 931 L N 0.912 122.097 121.223 -0.064 0.000 2.013 931 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 931 L C 2.955 179.793 176.870 -0.053 0.000 1.073 931 L CA 1.581 56.390 54.840 -0.051 0.000 0.753 931 L CB -0.736 41.292 42.059 -0.052 0.000 0.890 931 L HN 0.101 nan 8.230 nan 0.000 0.432 932 V N -0.454 119.417 119.914 -0.071 0.000 2.343 932 V HA -0.308 3.811 4.120 -0.000 0.000 0.247 932 V C 2.621 178.685 176.094 -0.050 0.000 1.051 932 V CA 2.044 64.303 62.300 -0.068 0.000 1.036 932 V CB -0.605 31.166 31.823 -0.085 0.000 0.654 932 V HN 0.470 nan 8.190 nan 0.000 0.451 933 K N -0.007 120.363 120.400 -0.051 0.000 2.026 933 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 933 K C 2.365 178.953 176.600 -0.020 0.000 1.048 933 K CA 1.429 57.696 56.287 -0.033 0.000 0.929 933 K CB -0.494 31.985 32.500 -0.034 0.000 0.713 933 K HN 0.453 nan 8.250 nan 0.000 0.439 934 A N 1.220 124.027 122.820 -0.022 0.000 1.884 934 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 934 A C 2.394 179.976 177.584 -0.004 0.000 1.197 934 A CA 2.008 54.039 52.037 -0.010 0.000 0.637 934 A CB -1.010 17.983 19.000 -0.012 0.000 0.827 934 A HN 0.096 nan 8.150 nan 0.000 0.450 935 V N 0.113 120.021 119.914 -0.010 0.000 2.220 935 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 935 V C 2.449 178.547 176.094 0.006 0.000 1.049 935 V CA 2.288 64.587 62.300 -0.003 0.000 1.003 935 V CB -0.764 31.049 31.823 -0.017 0.000 0.634 935 V HN 0.606 nan 8.190 nan 0.000 0.444 936 I N -0.307 120.264 120.570 0.001 0.000 2.145 936 I HA -0.321 3.849 4.170 -0.000 0.000 0.244 936 I C 2.688 178.813 176.117 0.013 0.000 1.075 936 I CA 2.124 63.430 61.300 0.010 0.000 1.332 936 I CB -0.426 37.575 38.000 0.002 0.000 1.033 936 I HN 0.438 nan 8.210 nan 0.000 0.410 937 E N 0.543 120.749 120.200 0.010 0.000 2.150 937 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 937 E C 2.195 178.808 176.600 0.022 0.000 0.985 937 E CA 0.969 57.378 56.400 0.014 0.000 0.814 937 E CB 0.022 29.728 29.700 0.010 0.000 0.752 937 E HN 0.410 nan 8.360 nan 0.000 0.466 938 M N 0.811 120.425 119.600 0.023 0.000 2.098 938 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 938 M C 2.322 178.640 176.300 0.030 0.000 1.072 938 M CA 1.991 57.312 55.300 0.034 0.000 1.133 938 M CB -0.392 32.228 32.600 0.034 0.000 1.344 938 M HN 0.046 nan 8.290 nan 0.000 0.414 939 S N 0.029 115.744 115.700 0.025 0.000 2.500 939 S HA -0.089 4.381 4.470 -0.000 0.000 0.239 939 S C 1.744 176.356 174.600 0.021 0.000 0.989 939 S CA 1.396 59.609 58.200 0.022 0.000 0.951 939 S CB -0.906 62.314 63.200 0.033 0.000 0.759 939 S HN 0.694 nan 8.310 nan 0.000 0.523 940 S N 0.968 116.681 115.700 0.022 0.000 2.503 940 S HA 0.258 4.727 4.470 -0.000 0.000 0.215 940 S C 1.382 175.996 174.600 0.023 0.000 1.003 940 S CA -0.377 57.835 58.200 0.020 0.000 0.910 940 S CB -0.178 63.033 63.200 0.019 0.000 0.790 940 S HN 0.516 nan 8.310 nan 0.000 0.514 941 K N 0.355 120.773 120.400 0.030 0.000 2.358 941 K HA 0.419 4.739 4.320 -0.000 0.000 0.200 941 K C 1.326 177.958 176.600 0.054 0.000 1.030 941 K CA -0.098 56.212 56.287 0.039 0.000 1.097 941 K CB 0.043 32.568 32.500 0.043 0.000 0.862 941 K HN 0.307 nan 8.250 nan 0.000 0.534 942 I N 1.459 122.055 120.570 0.042 0.000 2.142 942 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 942 I C 2.224 178.362 176.117 0.034 0.000 1.078 942 I CA 1.406 62.728 61.300 0.037 0.000 1.343 942 I CB 0.206 38.198 38.000 -0.012 0.000 1.046 942 I HN 0.214 nan 8.210 nan 0.000 0.405 943 Q N 0.492 120.304 119.800 0.020 0.000 2.030 943 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 943 Q C -0.493 175.534 176.000 0.045 0.000 0.986 943 Q CA 1.852 57.668 55.803 0.021 0.000 0.843 943 Q CB -1.981 26.764 28.738 0.012 0.000 0.904 943 Q HN 0.446 nan 8.270 nan 0.000 0.420 944 P HA 0.067 nan 4.420 nan 0.000 0.242 944 P C -0.845 176.498 177.300 0.071 0.000 1.197 944 P CA 0.510 63.640 63.100 0.050 0.000 0.765 944 P CB 0.118 31.840 31.700 0.036 0.000 0.936 945 A N 0.249 123.134 122.820 0.108 0.000 2.306 945 A HA 0.677 4.997 4.320 -0.000 0.000 0.330 945 A C -2.684 175.038 177.584 0.230 0.000 1.146 945 A CA -1.925 50.202 52.037 0.150 0.000 0.827 945 A CB 0.498 19.603 19.000 0.175 0.000 1.178 945 A HN -0.085 nan 8.150 nan 0.000 0.490 946 P HA 0.387 nan 4.420 nan 0.000 0.281 946 P C -2.181 174.868 177.300 -0.418 0.000 1.264 946 P CA -1.577 61.525 63.100 0.003 0.000 0.824 946 P CB 0.628 32.303 31.700 -0.042 0.000 1.092 947 P HA -0.195 nan 4.420 nan 0.000 0.215 947 P C 1.044 177.881 177.300 -0.771 0.000 1.153 947 P CA 1.461 63.719 63.100 -1.403 0.000 0.853 947 P CB -0.366 31.003 31.700 -0.552 0.000 0.788 948 E N -0.176 119.794 120.200 -0.384 0.000 2.515 948 E HA -0.157 4.192 4.350 -0.000 0.000 0.201 948 E C 1.172 177.665 176.600 -0.178 0.000 1.071 948 E CA 0.888 57.157 56.400 -0.218 0.000 0.880 948 E CB -0.489 29.131 29.700 -0.133 0.000 0.828 948 E HN 0.390 nan 8.360 nan 0.000 0.540 949 E N -0.378 119.683 120.200 -0.232 0.000 2.441 949 E HA -0.000 4.349 4.350 -0.000 0.000 0.207 949 E C 1.213 177.793 176.600 -0.032 0.000 0.803 949 E CA 0.186 56.527 56.400 -0.098 0.000 1.240 949 E CB 0.113 29.793 29.700 -0.032 0.000 1.233 949 E HN 0.438 nan 8.360 nan 0.000 0.590 950 Y N -0.943 119.360 120.300 0.005 0.000 2.490 950 Y HA 0.163 4.713 4.550 0.000 0.000 0.285 950 Y C 1.894 177.795 175.900 0.002 0.000 1.117 950 Y CA -0.009 58.095 58.100 0.006 0.000 1.262 950 Y CB -0.687 37.781 38.460 0.012 0.000 1.043 950 Y HN -0.240 nan 8.280 nan 0.000 0.553 951 V N 2.998 122.923 119.914 0.018 0.000 2.270 951 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 951 V C -0.051 176.064 176.094 0.035 0.000 1.043 951 V CA 2.260 64.595 62.300 0.057 0.000 1.014 951 V CB -1.557 30.242 31.823 -0.039 0.000 0.645 951 V HN 0.282 nan 8.190 nan 0.000 0.447 952 P HA -0.208 nan 4.420 nan 0.000 0.219 952 P C 1.823 179.137 177.300 0.023 0.000 1.146 952 P CA 1.755 64.856 63.100 0.002 0.000 0.808 952 P CB -0.067 31.624 31.700 -0.014 0.000 0.779 953 M N -0.735 118.893 119.600 0.046 0.000 2.099 953 M HA -0.116 4.363 4.480 -0.000 0.000 0.262 953 M C 2.162 178.492 176.300 0.050 0.000 1.067 953 M CA 1.630 56.961 55.300 0.052 0.000 1.124 953 M CB -0.639 32.010 32.600 0.081 0.000 1.353 953 M HN -0.228 nan 8.290 nan 0.000 0.410 954 V N 0.357 120.312 119.914 0.069 0.000 2.343 954 V HA -0.294 3.825 4.120 -0.000 0.000 0.247 954 V C 2.079 178.192 176.094 0.031 0.000 1.051 954 V CA 1.779 64.111 62.300 0.053 0.000 1.036 954 V CB -0.840 31.024 31.823 0.070 0.000 0.654 954 V HN 0.448 nan 8.190 nan 0.000 0.451 955 K N -0.325 120.092 120.400 0.028 0.000 2.074 955 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 955 K C 2.262 178.867 176.600 0.009 0.000 1.048 955 K CA 1.577 57.872 56.287 0.014 0.000 0.926 955 K CB -0.228 32.277 32.500 0.008 0.000 0.713 955 K HN 0.429 nan 8.250 nan 0.000 0.444 956 E N 0.573 120.780 120.200 0.011 0.000 2.023 956 E HA -0.184 4.165 4.350 -0.000 0.000 0.196 956 E C 2.205 178.806 176.600 0.002 0.000 1.003 956 E CA 1.108 57.511 56.400 0.006 0.000 0.809 956 E CB -0.548 29.157 29.700 0.008 0.000 0.755 956 E HN 0.051 nan 8.360 nan 0.000 0.449 957 V N 1.166 121.084 119.914 0.006 0.000 2.231 957 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 957 V C 2.424 178.517 176.094 -0.003 0.000 1.058 957 V CA 2.306 64.606 62.300 0.000 0.000 1.022 957 V CB -1.393 30.433 31.823 0.005 0.000 0.640 957 V HN 0.401 nan 8.190 nan 0.000 0.445 958 G N 0.044 108.845 108.800 0.001 0.000 2.586 958 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 958 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 958 G C 1.562 176.459 174.900 -0.005 0.000 1.216 958 G CA 1.512 46.611 45.100 -0.001 0.000 0.786 958 G HN 0.462 nan 8.290 nan 0.000 0.583 959 L N 1.619 122.840 121.223 -0.004 0.000 2.021 959 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 959 L C 3.033 179.898 176.870 -0.009 0.000 1.074 959 L CA 2.566 57.403 54.840 -0.006 0.000 0.760 959 L CB -0.997 41.059 42.059 -0.005 0.000 0.889 959 L HN 0.299 nan 8.230 nan 0.000 0.433 960 A N -0.697 122.117 122.820 -0.011 0.000 1.877 960 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 960 A C 2.263 179.835 177.584 -0.019 0.000 1.186 960 A CA 1.900 53.927 52.037 -0.017 0.000 0.620 960 A CB -1.110 17.878 19.000 -0.020 0.000 0.822 960 A HN 0.531 nan 8.150 nan 0.000 0.443 961 L N 0.030 121.243 121.223 -0.017 0.000 2.012 961 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 961 L C 2.442 179.303 176.870 -0.015 0.000 1.073 961 L CA 2.058 56.888 54.840 -0.017 0.000 0.748 961 L CB -0.684 41.366 42.059 -0.014 0.000 0.891 961 L HN 0.355 nan 8.230 nan 0.000 0.431 962 R N -0.989 119.504 120.500 -0.012 0.000 2.097 962 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 962 R C 2.085 178.378 176.300 -0.011 0.000 1.135 962 R CA 2.233 58.327 56.100 -0.010 0.000 0.934 962 R CB -1.227 29.068 30.300 -0.008 0.000 0.846 962 R HN 0.442 nan 8.270 nan 0.000 0.431 963 T N 2.102 116.649 114.554 -0.012 0.000 2.699 963 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 963 T C 1.777 176.469 174.700 -0.013 0.000 1.036 963 T CA 1.509 63.602 62.100 -0.012 0.000 1.147 963 T CB -0.322 68.539 68.868 -0.012 0.000 0.862 963 T HN 0.131 nan 8.240 nan 0.000 0.446 964 L N 1.032 122.245 121.223 -0.017 0.000 1.989 964 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 964 L C 2.230 179.090 176.870 -0.016 0.000 1.071 964 L CA 1.649 56.478 54.840 -0.019 0.000 0.749 964 L CB -0.904 41.140 42.059 -0.025 0.000 0.890 964 L HN 0.244 nan 8.230 nan 0.000 0.431 965 L N -0.319 120.894 121.223 -0.016 0.000 2.013 965 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 965 L C 2.735 179.595 176.870 -0.016 0.000 1.073 965 L CA 1.531 56.361 54.840 -0.016 0.000 0.753 965 L CB -1.121 40.929 42.059 -0.014 0.000 0.890 965 L HN 0.479 nan 8.230 nan 0.000 0.432 966 A N -0.263 122.548 122.820 -0.014 0.000 1.873 966 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 966 A C 2.352 179.928 177.584 -0.014 0.000 1.193 966 A CA 2.652 54.681 52.037 -0.013 0.000 0.629 966 A CB -1.176 17.818 19.000 -0.010 0.000 0.826 966 A HN 0.438 nan 8.150 nan 0.000 0.447 967 T N -0.036 114.511 114.554 -0.011 0.000 2.624 967 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 967 T C 1.871 176.562 174.700 -0.014 0.000 1.041 967 T CA 1.916 64.010 62.100 -0.009 0.000 1.159 967 T CB -0.751 68.115 68.868 -0.004 0.000 0.863 967 T HN 0.190 nan 8.240 nan 0.000 0.434 968 V N 2.212 122.116 119.914 -0.017 0.000 2.287 968 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 968 V C 2.449 178.518 176.094 -0.040 0.000 1.053 968 V CA 1.898 64.183 62.300 -0.025 0.000 1.027 968 V CB -0.719 31.088 31.823 -0.025 0.000 0.646 968 V HN 0.453 nan 8.190 nan 0.000 0.447 969 D N 0.321 120.698 120.400 -0.037 0.000 2.126 969 D HA -0.232 4.407 4.640 -0.000 0.000 0.190 969 D C 2.133 178.405 176.300 -0.048 0.000 1.001 969 D CA 1.989 55.962 54.000 -0.044 0.000 0.841 969 D CB -0.276 40.506 40.800 -0.030 0.000 0.949 969 D HN 0.663 nan 8.370 nan 0.000 0.446 970 E N -0.201 119.979 120.200 -0.032 0.000 2.268 970 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 970 E C 1.883 178.464 176.600 -0.030 0.000 0.995 970 E CA 0.822 57.206 56.400 -0.026 0.000 0.836 970 E CB -0.086 29.606 29.700 -0.015 0.000 0.763 970 E HN 0.199 nan 8.360 nan 0.000 0.491 971 T N 1.300 115.833 114.554 -0.036 0.000 2.937 971 T HA 0.007 4.356 4.350 -0.000 0.000 0.260 971 T C 1.969 176.632 174.700 -0.062 0.000 1.051 971 T CA 0.378 62.458 62.100 -0.033 0.000 1.141 971 T CB -0.087 68.768 68.868 -0.022 0.000 0.879 971 T HN 0.103 nan 8.240 nan 0.000 0.459 972 I N 1.648 122.148 120.570 -0.117 0.000 2.113 972 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 972 I C -0.839 175.143 176.117 -0.225 0.000 1.064 972 I CA 1.477 62.623 61.300 -0.257 0.000 1.320 972 I CB -1.524 36.268 38.000 -0.347 0.000 1.028 972 I HN 0.154 nan 8.210 nan 0.000 0.406 973 P HA -0.134 nan 4.420 nan 0.000 0.227 973 P C 0.960 178.283 177.300 0.037 0.000 1.145 973 P CA 1.317 64.412 63.100 -0.009 0.000 0.769 973 P CB -0.042 31.653 31.700 -0.007 0.000 0.769 974 L N -2.571 118.666 121.223 0.024 0.000 3.014 974 L HA 0.276 4.616 4.340 -0.000 0.000 0.263 974 L C 0.302 177.209 176.870 0.061 0.000 1.207 974 L CA -0.103 54.761 54.840 0.040 0.000 1.017 974 L CB 0.153 42.224 42.059 0.019 0.000 1.360 974 L HN -0.072 nan 8.230 nan 0.000 0.560 975 L N -0.107 121.182 121.223 0.111 0.000 2.370 975 L HA 0.548 4.888 4.340 -0.000 0.000 0.266 975 L C -2.352 174.664 176.870 0.243 0.000 1.002 975 L CA -2.078 52.845 54.840 0.138 0.000 0.818 975 L CB 1.964 44.081 42.059 0.097 0.000 1.325 975 L HN -0.241 nan 8.230 nan 0.000 0.418 976 P HA -0.123 nan 4.420 nan 0.000 0.259 976 P C 0.252 177.484 177.300 -0.113 0.000 1.155 976 P CA 0.350 63.465 63.100 0.025 0.000 0.759 976 P CB 0.669 32.380 31.700 0.018 0.000 0.753 977 A N 3.778 126.384 122.820 -0.357 0.000 1.986 977 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 977 A C 2.159 179.464 177.584 -0.465 0.000 1.171 977 A CA 2.279 53.820 52.037 -0.826 0.000 0.640 977 A CB -1.496 17.244 19.000 -0.434 0.000 0.811 977 A HN 0.628 nan 8.150 nan 0.000 0.451 978 S N 0.517 116.104 115.700 -0.187 0.000 2.426 978 S HA -0.301 4.169 4.470 -0.000 0.000 0.220 978 S C 2.175 176.770 174.600 -0.009 0.000 1.040 978 S CA 2.648 60.803 58.200 -0.074 0.000 1.094 978 S CB -1.964 61.215 63.200 -0.035 0.000 1.072 978 S HN 1.048 nan 8.310 nan 0.000 0.415 979 T N 0.983 115.563 114.554 0.043 0.000 2.624 979 T HA -0.408 3.942 4.350 -0.000 0.000 0.266 979 T C 1.536 176.330 174.700 0.156 0.000 1.050 979 T CA 2.229 64.385 62.100 0.094 0.000 1.163 979 T CB -1.866 67.067 68.868 0.109 0.000 0.861 979 T HN 0.677 nan 8.240 nan 0.000 0.443 980 H N 1.308 120.380 119.070 0.004 0.000 2.266 980 H HA -0.274 4.282 4.556 -0.000 0.000 0.274 980 H C 2.801 178.131 175.328 0.003 0.000 1.140 980 H CA 2.099 58.149 56.048 0.003 0.000 1.186 980 H CB -0.274 29.490 29.762 0.003 0.000 1.412 980 H HN 0.261 nan 8.280 nan 0.000 0.513 981 R N 0.579 121.169 120.500 0.151 0.000 2.112 981 R HA -0.178 4.161 4.340 -0.000 0.000 0.242 981 R C 2.396 178.726 176.300 0.051 0.000 1.137 981 R CA 1.927 58.073 56.100 0.077 0.000 0.944 981 R CB -0.715 29.615 30.300 0.050 0.000 0.857 981 R HN 0.601 nan 8.270 nan 0.000 0.435 982 E N 0.070 120.298 120.200 0.047 0.000 2.038 982 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 982 E C 1.954 178.569 176.600 0.025 0.000 1.000 982 E CA 1.709 58.128 56.400 0.031 0.000 0.803 982 E CB -0.238 29.480 29.700 0.029 0.000 0.750 982 E HN 0.332 nan 8.360 nan 0.000 0.448 983 I N 1.109 121.696 120.570 0.029 0.000 2.185 983 I HA -0.334 3.835 4.170 -0.000 0.000 0.246 983 I C 2.445 178.563 176.117 0.001 0.000 1.088 983 I CA 1.769 63.075 61.300 0.010 0.000 1.347 983 I CB -0.453 37.545 38.000 -0.002 0.000 1.041 983 I HN 0.275 nan 8.210 nan 0.000 0.415 984 E N 0.101 120.305 120.200 0.006 0.000 2.051 984 E HA -0.278 4.072 4.350 -0.000 0.000 0.192 984 E C 2.135 178.738 176.600 0.005 0.000 0.991 984 E CA 1.425 57.826 56.400 0.001 0.000 0.799 984 E CB -0.174 29.533 29.700 0.012 0.000 0.748 984 E HN 0.307 nan 8.360 nan 0.000 0.449 985 M N 0.905 120.512 119.600 0.011 0.000 2.065 985 M HA -0.171 4.309 4.480 -0.000 0.000 0.259 985 M C 2.220 178.523 176.300 0.005 0.000 1.069 985 M CA 1.824 57.129 55.300 0.009 0.000 1.110 985 M CB -0.498 32.109 32.600 0.012 0.000 1.328 985 M HN 0.130 nan 8.290 nan 0.000 0.405 986 A N -0.826 121.997 122.820 0.005 0.000 1.927 986 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 986 A C 2.087 179.669 177.584 -0.003 0.000 1.185 986 A CA 2.187 54.224 52.037 0.001 0.000 0.639 986 A CB -0.917 18.084 19.000 0.002 0.000 0.820 986 A HN 0.696 nan 8.150 nan 0.000 0.451 987 Q N -0.947 118.850 119.800 -0.005 0.000 2.050 987 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 987 Q C 2.257 178.253 176.000 -0.006 0.000 0.980 987 Q CA 1.902 57.700 55.803 -0.008 0.000 0.840 987 Q CB -0.192 28.539 28.738 -0.012 0.000 0.898 987 Q HN 0.738 nan 8.270 nan 0.000 0.424 988 K N 0.505 120.903 120.400 -0.003 0.000 2.020 988 K HA -0.239 4.080 4.320 -0.000 0.000 0.212 988 K C 2.061 178.661 176.600 -0.001 0.000 1.050 988 K CA 1.349 57.636 56.287 -0.001 0.000 0.929 988 K CB -0.288 32.214 32.500 0.002 0.000 0.714 988 K HN 0.086 nan 8.250 nan 0.000 0.443 989 L N 1.546 122.769 121.223 -0.000 0.000 1.971 989 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 989 L C 2.010 178.879 176.870 -0.003 0.000 1.072 989 L CA 1.729 56.569 54.840 0.000 0.000 0.758 989 L CB -0.656 41.403 42.059 -0.000 0.000 0.889 989 L HN 0.311 nan 8.230 nan 0.000 0.433 990 L N -0.292 120.927 121.223 -0.006 0.000 2.034 990 L HA -0.338 4.002 4.340 -0.000 0.000 0.217 990 L C 2.529 179.394 176.870 -0.007 0.000 1.077 990 L CA 1.794 56.628 54.840 -0.010 0.000 0.769 990 L CB -0.849 41.202 42.059 -0.013 0.000 0.890 990 L HN 0.482 nan 8.230 nan 0.000 0.435 991 N N -0.769 117.928 118.700 -0.005 0.000 2.025 991 N HA -0.205 4.535 4.740 -0.000 0.000 0.194 991 N C 2.052 177.561 175.510 -0.001 0.000 1.044 991 N CA 1.750 54.798 53.050 -0.004 0.000 0.851 991 N CB -0.374 38.111 38.487 -0.003 0.000 1.036 991 N HN 0.206 nan 8.380 nan 0.000 0.422 992 S N 1.110 116.810 115.700 0.001 0.000 2.368 992 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 992 S C 1.271 175.874 174.600 0.005 0.000 1.044 992 S CA 1.811 60.013 58.200 0.004 0.000 1.062 992 S CB -0.414 62.789 63.200 0.005 0.000 0.931 992 S HN 0.235 nan 8.310 nan 0.000 0.440 993 D N 0.908 121.311 120.400 0.004 0.000 2.126 993 D HA -0.126 4.514 4.640 -0.000 0.000 0.190 993 D C 1.892 178.196 176.300 0.006 0.000 1.001 993 D CA 1.282 55.286 54.000 0.006 0.000 0.841 993 D CB -0.777 40.024 40.800 0.001 0.000 0.949 993 D HN 0.379 nan 8.370 nan 0.000 0.446 994 L N 0.838 122.062 121.223 0.002 0.000 2.081 994 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 994 L C 2.126 178.999 176.870 0.006 0.000 1.080 994 L CA 2.275 57.117 54.840 0.003 0.000 0.754 994 L CB -1.046 41.013 42.059 -0.000 0.000 0.893 994 L HN 0.083 nan 8.230 nan 0.000 0.433 995 G N -1.296 107.507 108.800 0.005 0.000 2.433 995 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 995 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 995 G C 1.486 176.391 174.900 0.008 0.000 1.186 995 G CA 0.585 45.688 45.100 0.005 0.000 0.779 995 G HN 0.441 nan 8.290 nan 0.000 0.543 996 E N -0.099 120.108 120.200 0.011 0.000 2.097 996 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 996 E C 2.492 179.102 176.600 0.017 0.000 1.000 996 E CA 1.129 57.539 56.400 0.016 0.000 0.804 996 E CB -0.225 29.487 29.700 0.020 0.000 0.740 996 E HN 0.345 nan 8.360 nan 0.000 0.454 997 L N 1.039 122.271 121.223 0.015 0.000 1.994 997 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 997 L C 2.308 179.185 176.870 0.012 0.000 1.071 997 L CA 1.539 56.388 54.840 0.015 0.000 0.745 997 L CB -0.631 41.436 42.059 0.014 0.000 0.892 997 L HN 0.106 nan 8.230 nan 0.000 0.431 998 I N -0.076 120.501 120.570 0.011 0.000 2.194 998 I HA -0.354 3.815 4.170 -0.000 0.000 0.246 998 I C 2.295 178.413 176.117 0.001 0.000 1.093 998 I CA 1.426 62.731 61.300 0.010 0.000 1.355 998 I CB -0.594 37.411 38.000 0.007 0.000 1.046 998 I HN 0.458 nan 8.210 nan 0.000 0.413 999 N N 0.899 119.598 118.700 -0.003 0.000 2.043 999 N HA -0.185 4.555 4.740 -0.000 0.000 0.193 999 N C 1.820 177.313 175.510 -0.029 0.000 1.037 999 N CA 1.306 54.347 53.050 -0.015 0.000 0.851 999 N CB -0.154 38.331 38.487 -0.003 0.000 1.027 999 N HN 0.308 nan 8.380 nan 0.000 0.422 1000 K N 1.427 121.824 120.400 -0.005 0.000 2.032 1000 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 1000 K C 2.050 178.629 176.600 -0.036 0.000 1.048 1000 K CA 0.682 56.969 56.287 0.001 0.000 0.927 1000 K CB -0.708 31.818 32.500 0.042 0.000 0.712 1000 K HN 0.336 nan 8.250 nan 0.000 0.441 1001 M N 1.364 120.952 119.600 -0.020 0.000 2.106 1001 M HA -0.253 4.227 4.480 -0.000 0.000 0.259 1001 M C 1.842 178.155 176.300 0.022 0.000 1.068 1001 M CA 1.822 57.121 55.300 -0.001 0.000 1.100 1001 M CB -0.061 32.573 32.600 0.056 0.000 1.351 1001 M HN 0.007 nan 8.290 nan 0.000 0.404 1002 K N 0.384 120.772 120.400 -0.020 0.000 2.026 1002 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 1002 K C 2.020 178.536 176.600 -0.139 0.000 1.048 1002 K CA 1.563 57.818 56.287 -0.053 0.000 0.929 1002 K CB -0.406 32.054 32.500 -0.067 0.000 0.713 1002 K HN 0.418 nan 8.250 nan 0.000 0.439 1003 L N 0.729 121.823 121.223 -0.215 0.000 1.944 1003 L HA -0.267 4.073 4.340 -0.000 0.000 0.218 1003 L C 2.571 179.231 176.870 -0.350 0.000 1.075 1003 L CA 1.558 56.133 54.840 -0.441 0.000 0.767 1003 L CB -0.652 41.003 42.059 -0.672 0.000 0.890 1003 L HN 0.238 nan 8.230 nan 0.000 0.434 1004 A N -1.260 121.466 122.820 -0.158 0.000 2.042 1004 A HA -0.309 4.011 4.320 -0.000 0.000 0.222 1004 A C 2.177 179.821 177.584 0.100 0.000 1.167 1004 A CA 1.967 54.027 52.037 0.037 0.000 0.649 1004 A CB -0.591 18.379 19.000 -0.050 0.000 0.809 1004 A HN 0.592 nan 8.150 nan 0.000 0.457 1005 Q N -1.252 118.595 119.800 0.077 0.000 2.079 1005 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 1005 Q C 2.358 178.346 176.000 -0.021 0.000 0.974 1005 Q CA 1.665 57.541 55.803 0.122 0.000 0.840 1005 Q CB -0.106 28.683 28.738 0.084 0.000 0.898 1005 Q HN 0.892 nan 8.270 nan 0.000 0.430 1006 Q N -0.278 119.409 119.800 -0.188 0.000 1.993 1006 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 1006 Q C 0.341 176.183 176.000 -0.263 0.000 0.984 1006 Q CA 1.320 56.923 55.803 -0.333 0.000 0.837 1006 Q CB -0.100 28.243 28.738 -0.657 0.000 0.902 1006 Q HN 0.454 nan 8.270 nan 0.000 0.423 1007 Y N 1.012 121.316 120.300 0.007 0.000 2.885 1007 Y HA 0.013 4.563 4.550 -0.000 0.000 0.380 1007 Y C 1.277 177.226 175.900 0.081 0.000 1.064 1007 Y CA -0.918 57.219 58.100 0.062 0.000 1.676 1007 Y CB -0.313 38.227 38.460 0.132 0.000 1.633 1007 Y HN 0.006 nan 8.280 nan 0.000 0.473 1008 V N 0.020 120.026 119.914 0.153 0.000 2.305 1008 V HA -0.346 3.774 4.120 -0.000 0.000 0.207 1008 V C 1.196 177.373 176.094 0.138 0.000 0.919 1008 V CA 1.254 63.637 62.300 0.139 0.000 1.017 1008 V CB -0.274 31.598 31.823 0.081 0.000 0.667 1008 V HN 0.460 nan 8.190 nan 0.000 0.500 1009 M N 1.941 121.601 119.600 0.100 0.000 2.685 1009 M HA 0.342 4.822 4.480 -0.000 0.000 0.316 1009 M C -0.064 176.289 176.300 0.089 0.000 1.523 1009 M CA 0.708 56.058 55.300 0.083 0.000 1.472 1009 M CB -0.338 32.296 32.600 0.058 0.000 1.525 1009 M HN 0.864 nan 8.290 nan 0.000 0.471 1010 T N -2.358 112.255 114.554 0.097 0.000 2.612 1010 T HA 0.464 4.814 4.350 -0.000 0.000 0.296 1010 T C 0.752 175.485 174.700 0.055 0.000 1.148 1010 T CA -0.163 61.989 62.100 0.086 0.000 1.077 1010 T CB 0.729 69.675 68.868 0.130 0.000 1.591 1010 T HN 0.381 nan 8.240 nan 0.000 0.479 1011 S N -0.492 115.225 115.700 0.027 0.000 2.524 1011 S HA 0.284 4.754 4.470 -0.000 0.000 0.216 1011 S C 1.340 175.926 174.600 -0.022 0.000 0.987 1011 S CA -0.262 57.937 58.200 -0.003 0.000 0.909 1011 S CB -0.524 62.664 63.200 -0.020 0.000 0.781 1011 S HN 0.573 nan 8.310 nan 0.000 0.521 1012 L N 1.292 122.507 121.223 -0.014 0.000 2.808 1012 L HA 0.237 4.577 4.340 -0.000 0.000 0.246 1012 L C 2.402 179.329 176.870 0.094 0.000 1.153 1012 L CA 0.047 54.861 54.840 -0.043 0.000 0.956 1012 L CB -0.111 41.838 42.059 -0.183 0.000 1.270 1012 L HN 0.433 nan 8.230 nan 0.000 0.528 1013 Q N 0.018 119.904 119.800 0.143 0.000 1.967 1013 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 1013 Q C 1.516 177.582 176.000 0.110 0.000 0.985 1013 Q CA 1.097 57.013 55.803 0.188 0.000 0.839 1013 Q CB -0.338 28.495 28.738 0.159 0.000 0.906 1013 Q HN 0.285 nan 8.270 nan 0.000 0.423 1014 Q N 0.205 120.037 119.800 0.054 0.000 2.522 1014 Q HA -0.191 4.149 4.340 -0.000 0.000 0.216 1014 Q C 1.483 177.475 176.000 -0.015 0.000 0.986 1014 Q CA 1.649 57.462 55.803 0.016 0.000 0.901 1014 Q CB -0.023 28.720 28.738 0.008 0.000 0.954 1014 Q HN 0.566 nan 8.270 nan 0.000 0.502 1015 E N -0.662 119.516 120.200 -0.036 0.000 2.201 1015 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 1015 E C 1.205 177.724 176.600 -0.134 0.000 0.957 1015 E CA 0.610 56.938 56.400 -0.120 0.000 0.858 1015 E CB -0.165 29.407 29.700 -0.213 0.000 0.816 1015 E HN 0.251 nan 8.360 nan 0.000 0.475 1016 Y N 1.178 121.475 120.300 -0.004 0.000 2.314 1016 Y HA 0.080 4.630 4.550 0.000 0.000 0.293 1016 Y C 2.009 177.884 175.900 -0.042 0.000 1.129 1016 Y CA 1.212 59.315 58.100 0.005 0.000 1.201 1016 Y CB 0.031 38.533 38.460 0.070 0.000 0.999 1016 Y HN 0.005 nan 8.280 nan 0.000 0.541 1017 K N 0.230 120.669 120.400 0.066 0.000 2.103 1017 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 1017 K C 1.898 178.479 176.600 -0.031 0.000 1.048 1017 K CA 1.567 57.826 56.287 -0.046 0.000 0.930 1017 K CB -0.113 32.340 32.500 -0.080 0.000 0.716 1017 K HN 0.282 nan 8.250 nan 0.000 0.444 1018 K N 0.626 121.013 120.400 -0.022 0.000 2.147 1018 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 1018 K C 2.100 178.692 176.600 -0.014 0.000 1.049 1018 K CA 1.323 57.593 56.287 -0.028 0.000 0.936 1018 K CB 0.007 32.481 32.500 -0.044 0.000 0.722 1018 K HN 0.240 nan 8.250 nan 0.000 0.446 1019 Q N 0.107 119.913 119.800 0.010 0.000 2.172 1019 Q HA -0.019 4.321 4.340 -0.000 0.000 0.200 1019 Q C 2.046 178.066 176.000 0.035 0.000 0.964 1019 Q CA 0.973 56.798 55.803 0.036 0.000 0.855 1019 Q CB 0.008 28.805 28.738 0.098 0.000 0.918 1019 Q HN 0.297 nan 8.270 nan 0.000 0.444 1020 M N 0.307 119.918 119.600 0.019 0.000 2.067 1020 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 1020 M C 2.016 178.318 176.300 0.004 0.000 1.069 1020 M CA 1.511 56.808 55.300 -0.005 0.000 1.117 1020 M CB -0.185 32.377 32.600 -0.063 0.000 1.334 1020 M HN 0.229 nan 8.290 nan 0.000 0.407 1021 L N -0.658 120.563 121.223 -0.004 0.000 2.021 1021 L HA -0.306 4.034 4.340 -0.000 0.000 0.215 1021 L C 2.407 179.299 176.870 0.037 0.000 1.074 1021 L CA 1.863 56.710 54.840 0.011 0.000 0.760 1021 L CB -1.334 40.721 42.059 -0.007 0.000 0.889 1021 L HN 0.405 nan 8.230 nan 0.000 0.433 1022 T N -0.352 114.214 114.554 0.021 0.000 2.708 1022 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 1022 T C 2.020 176.762 174.700 0.070 0.000 1.037 1022 T CA 1.207 63.327 62.100 0.034 0.000 1.146 1022 T CB -0.395 68.479 68.868 0.011 0.000 0.865 1022 T HN 0.460 nan 8.240 nan 0.000 0.435 1023 A N 2.014 124.863 122.820 0.049 0.000 1.859 1023 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 1023 A C 2.726 180.340 177.584 0.050 0.000 1.198 1023 A CA 2.370 54.434 52.037 0.045 0.000 0.629 1023 A CB -1.470 17.549 19.000 0.032 0.000 0.830 1023 A HN 0.539 nan 8.150 nan 0.000 0.446 1024 A N -1.253 121.596 122.820 0.048 0.000 1.873 1024 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 1024 A C 2.179 179.795 177.584 0.052 0.000 1.193 1024 A CA 2.130 54.191 52.037 0.040 0.000 0.629 1024 A CB -1.214 17.808 19.000 0.037 0.000 0.826 1024 A HN 0.801 nan 8.150 nan 0.000 0.447 1025 H N 0.151 119.217 119.070 -0.005 0.000 2.390 1025 H HA -0.140 4.415 4.556 -0.000 0.000 0.298 1025 H C 2.253 177.579 175.328 -0.004 0.000 1.106 1025 H CA 1.950 57.995 56.048 -0.005 0.000 1.297 1025 H CB -0.294 29.465 29.762 -0.005 0.000 1.375 1025 H HN 0.420 nan 8.280 nan 0.000 0.509 1026 A N 1.346 124.219 122.820 0.087 0.000 1.877 1026 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 1026 A C 2.603 180.160 177.584 -0.046 0.000 1.186 1026 A CA 1.415 53.470 52.037 0.031 0.000 0.620 1026 A CB -0.984 18.051 19.000 0.058 0.000 0.822 1026 A HN 0.417 nan 8.150 nan 0.000 0.443 1027 L N -0.054 121.151 121.223 -0.030 0.000 1.997 1027 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 1027 L C 2.767 179.593 176.870 -0.073 0.000 1.074 1027 L CA 2.495 57.313 54.840 -0.038 0.000 0.763 1027 L CB -0.964 41.082 42.059 -0.022 0.000 0.890 1027 L HN 0.393 nan 8.230 nan 0.000 0.434 1028 A N -1.348 121.405 122.820 -0.110 0.000 1.883 1028 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 1028 A C 2.270 179.756 177.584 -0.163 0.000 1.186 1028 A CA 2.318 54.271 52.037 -0.141 0.000 0.624 1028 A CB -1.212 17.680 19.000 -0.180 0.000 0.822 1028 A HN 0.343 nan 8.150 nan 0.000 0.444 1029 V N 0.639 120.415 119.914 -0.229 0.000 2.295 1029 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 1029 V C 2.188 178.231 176.094 -0.085 0.000 1.049 1029 V CA 2.317 64.514 62.300 -0.171 0.000 1.024 1029 V CB -0.832 30.890 31.823 -0.168 0.000 0.648 1029 V HN 0.515 nan 8.190 nan 0.000 0.447 1030 D N 0.339 120.700 120.400 -0.066 0.000 2.117 1030 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 1030 D C 2.270 178.548 176.300 -0.037 0.000 0.982 1030 D CA 1.563 55.540 54.000 -0.038 0.000 0.828 1030 D CB -0.354 40.430 40.800 -0.025 0.000 0.967 1030 D HN 0.422 nan 8.370 nan 0.000 0.464 1031 A N 1.560 124.351 122.820 -0.048 0.000 1.892 1031 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 1031 A C 2.076 179.635 177.584 -0.042 0.000 1.188 1031 A CA 1.777 53.787 52.037 -0.045 0.000 0.631 1031 A CB -0.495 18.470 19.000 -0.057 0.000 0.822 1031 A HN 0.179 nan 8.150 nan 0.000 0.447 1032 K N -0.553 119.817 120.400 -0.050 0.000 2.097 1032 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 1032 K C 2.062 178.652 176.600 -0.016 0.000 1.049 1032 K CA 1.262 57.527 56.287 -0.036 0.000 0.933 1032 K CB -0.278 32.196 32.500 -0.044 0.000 0.717 1032 K HN 0.576 nan 8.250 nan 0.000 0.442 1033 N N 1.418 120.107 118.700 -0.018 0.000 2.188 1033 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 1033 N C 1.923 177.433 175.510 0.000 0.000 1.018 1033 N CA 0.714 53.761 53.050 -0.005 0.000 0.858 1033 N CB 0.032 38.516 38.487 -0.006 0.000 0.989 1033 N HN 0.057 nan 8.380 nan 0.000 0.426 1034 L N 1.729 122.949 121.223 -0.005 0.000 2.043 1034 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 1034 L C 2.354 179.228 176.870 0.007 0.000 1.075 1034 L CA 1.237 56.076 54.840 -0.002 0.000 0.752 1034 L CB -0.782 41.272 42.059 -0.009 0.000 0.891 1034 L HN 0.223 nan 8.230 nan 0.000 0.432 1035 L N -0.877 120.352 121.223 0.010 0.000 2.012 1035 L HA -0.262 4.077 4.340 -0.000 0.000 0.210 1035 L C 2.183 179.075 176.870 0.038 0.000 1.073 1035 L CA 2.012 56.871 54.840 0.032 0.000 0.748 1035 L CB -0.607 41.477 42.059 0.042 0.000 0.891 1035 L HN 0.394 nan 8.230 nan 0.000 0.431 1036 D N -0.666 119.752 120.400 0.029 0.000 2.117 1036 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 1036 D C 2.241 178.555 176.300 0.023 0.000 0.987 1036 D CA 1.325 55.341 54.000 0.027 0.000 0.829 1036 D CB -0.303 40.509 40.800 0.020 0.000 0.961 1036 D HN 0.236 nan 8.370 nan 0.000 0.460 1037 V N 1.652 121.577 119.914 0.019 0.000 2.261 1037 V HA -0.229 3.890 4.120 -0.000 0.000 0.246 1037 V C 2.615 178.722 176.094 0.022 0.000 1.047 1037 V CA 1.245 63.556 62.300 0.019 0.000 1.015 1037 V CB -0.436 31.397 31.823 0.016 0.000 0.642 1037 V HN 0.181 nan 8.190 nan 0.000 0.446 1038 I N -0.021 120.562 120.570 0.021 0.000 2.286 1038 I HA -0.229 3.940 4.170 -0.000 0.000 0.248 1038 I C 2.331 178.463 176.117 0.026 0.000 1.115 1038 I CA 1.541 62.854 61.300 0.022 0.000 1.392 1038 I CB -0.585 37.426 38.000 0.019 0.000 1.065 1038 I HN 0.323 nan 8.210 nan 0.000 0.418 1039 D N 0.482 120.900 120.400 0.030 0.000 2.149 1039 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 1039 D C 2.300 178.611 176.300 0.019 0.000 0.990 1039 D CA 1.099 55.115 54.000 0.026 0.000 0.839 1039 D CB -0.103 40.715 40.800 0.031 0.000 0.948 1039 D HN 0.326 nan 8.370 nan 0.000 0.460 1040 Q N 0.455 120.267 119.800 0.020 0.000 1.967 1040 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 1040 Q C 2.345 178.357 176.000 0.020 0.000 0.985 1040 Q CA 1.254 57.067 55.803 0.018 0.000 0.839 1040 Q CB -0.860 27.890 28.738 0.019 0.000 0.906 1040 Q HN 0.224 nan 8.270 nan 0.000 0.423 1041 A N 1.761 124.597 122.820 0.027 0.000 1.909 1041 A HA -0.303 4.017 4.320 -0.000 0.000 0.221 1041 A C 2.184 179.785 177.584 0.027 0.000 1.223 1041 A CA 2.144 54.202 52.037 0.035 0.000 0.658 1041 A CB -0.741 18.287 19.000 0.046 0.000 0.831 1041 A HN 0.294 nan 8.150 nan 0.000 0.462 1042 R N -0.937 119.576 120.500 0.022 0.000 2.103 1042 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 1042 R C 2.144 178.450 176.300 0.010 0.000 1.142 1042 R CA 1.714 57.823 56.100 0.015 0.000 0.960 1042 R CB -0.511 29.796 30.300 0.011 0.000 0.858 1042 R HN 0.624 nan 8.270 nan 0.000 0.439 1043 L N 0.198 121.427 121.223 0.009 0.000 2.109 1043 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 1043 L C 2.597 179.471 176.870 0.007 0.000 1.086 1043 L CA 1.115 55.958 54.840 0.005 0.000 0.760 1043 L CB -0.417 41.644 42.059 0.004 0.000 0.910 1043 L HN 0.166 nan 8.230 nan 0.000 0.437 1044 K N -0.250 120.157 120.400 0.011 0.000 2.211 1044 K HA -0.165 4.155 4.320 -0.000 0.000 0.203 1044 K C 2.223 178.829 176.600 0.011 0.000 1.050 1044 K CA 0.964 57.257 56.287 0.010 0.000 0.945 1044 K CB 0.145 32.653 32.500 0.013 0.000 0.732 1044 K HN 0.127 nan 8.250 nan 0.000 0.451 1045 M N 0.748 120.356 119.600 0.014 0.000 2.236 1045 M HA 0.000 4.480 4.480 -0.000 0.000 0.266 1045 M C 1.707 178.013 176.300 0.009 0.000 1.070 1045 M CA 1.227 56.536 55.300 0.015 0.000 1.137 1045 M CB -0.248 32.365 32.600 0.022 0.000 1.378 1045 M HN 0.170 nan 8.290 nan 0.000 0.426 1046 L N -0.457 120.770 121.223 0.007 0.000 2.552 1046 L HA 0.097 4.437 4.340 -0.000 0.000 0.227 1046 L C 0.750 177.621 176.870 0.002 0.000 1.146 1046 L CA 0.329 55.171 54.840 0.003 0.000 0.858 1046 L CB -0.949 41.110 42.059 -0.000 0.000 0.969 1046 L HN 0.546 nan 8.230 nan 0.000 0.451 1047 G N 1.413 110.215 108.800 0.003 0.000 2.473 1047 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.289 1047 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.289 1047 G C -0.174 174.726 174.900 0.000 0.000 1.084 1047 G CA -0.122 44.979 45.100 0.002 0.000 1.215 1047 G HN 0.390 nan 8.290 nan 0.000 0.527 1048 Q N 0.009 119.809 119.800 0.000 0.000 2.222 1048 Q HA 0.569 4.909 4.340 -0.000 0.000 0.252 1048 Q C 1.120 177.120 176.000 -0.000 0.000 0.926 1048 Q CA -0.183 55.620 55.803 -0.001 0.000 0.899 1048 Q CB 0.955 29.692 28.738 -0.001 0.000 1.250 1048 Q HN 0.473 nan 8.270 nan 0.000 0.441 1049 T N 2.026 116.579 114.554 -0.001 0.000 2.715 1049 T HA 0.224 4.574 4.350 -0.000 0.000 0.320 1049 T C 0.355 175.055 174.700 -0.000 0.000 1.046 1049 T CA -0.338 61.762 62.100 -0.001 0.000 0.983 1049 T CB 0.293 69.160 68.868 -0.001 0.000 1.183 1049 T HN 0.668 nan 8.240 nan 0.000 0.522 1050 R N 0.000 120.500 120.500 0.000 0.000 2.786 1050 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1050 R CA 0.000 56.100 56.100 0.001 0.000 0.921 1050 R CB 0.000 30.300 30.300 0.001 0.000 0.687 1050 R HN 0.000 nan 8.270 nan 0.000 0.535