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 2o8j_1_D DATA FIRST_RESID 922 DATA SEQUENCE ICRDVARGYE NVPIPCVNGV DGEPCPEDYK YISENCETST MNIDRNITHL DATA SEQUENCE QHCTCVDDCS SSNCLCGQLS IRCWYDKDGR LLQEFNKIEP PLIFECNQAC DATA SEQUENCE SCWRNCKNRV VQSGIKVRLQ LYRTAKMGWG VRALQTIPQG TFICEYVGEL DATA SEQUENCE ISDAEADVRE DDSYLFDLXX XXXXVYCIDA RYYGNISRFI NHLCDPNIIP DATA SEQUENCE VRVFMLHQDL RFPRIAFFSS RDIRTGEELG FDYGDRFWXX XXXXFTCQCG DATA SEQUENCE SEKCKHSAEA 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 922 I HA 0.000 nan 4.170 nan 0.000 0.288 922 I C 0.000 176.117 176.117 -0.001 0.000 1.063 922 I CA 0.000 61.315 61.300 0.026 0.000 1.566 922 I CB 0.000 38.014 38.000 0.023 0.000 1.214 923 C N 5.070 124.358 119.300 -0.020 0.000 2.441 923 C HA 0.487 4.947 4.460 -0.000 0.000 0.318 923 C C 1.577 176.544 174.990 -0.039 0.000 1.222 923 C CA -0.469 58.526 59.018 -0.039 0.000 1.474 923 C CB 1.769 29.468 27.740 -0.067 0.000 2.125 923 C HN 0.966 nan 8.230 nan 0.000 0.479 924 R N 1.612 122.089 120.500 -0.037 0.000 2.096 924 R HA 0.047 4.387 4.340 -0.000 0.000 0.235 924 R C -0.291 175.979 176.300 -0.051 0.000 1.127 924 R CA 1.277 57.355 56.100 -0.036 0.000 0.968 924 R CB 0.056 30.336 30.300 -0.033 0.000 0.861 924 R HN 0.771 nan 8.270 nan 0.000 0.440 925 D N -1.020 119.338 120.400 -0.070 0.000 2.333 925 D HA -0.010 4.630 4.640 -0.000 0.000 0.225 925 D C 0.622 176.834 176.300 -0.146 0.000 1.345 925 D CA -0.287 53.654 54.000 -0.099 0.000 0.971 925 D CB 1.512 42.259 40.800 -0.089 0.000 1.451 925 D HN -0.107 nan 8.370 nan 0.000 0.561 926 V N 2.108 121.916 119.914 -0.177 0.000 2.913 926 V HA 0.088 4.208 4.120 -0.000 0.000 0.260 926 V C 1.694 177.478 176.094 -0.515 0.000 1.098 926 V CA 1.793 63.965 62.300 -0.214 0.000 1.121 926 V CB -0.603 31.169 31.823 -0.086 0.000 0.714 926 V HN 0.483 nan 8.190 nan 0.000 0.487 927 A N -0.220 122.194 122.820 -0.678 0.000 2.218 927 A HA 0.235 4.555 4.320 -0.000 0.000 0.209 927 A C 1.412 178.843 177.584 -0.256 0.000 1.168 927 A CA 0.300 51.781 52.037 -0.927 0.000 0.804 927 A CB -0.461 18.163 19.000 -0.626 0.000 0.834 927 A HN 0.643 nan 8.150 nan 0.000 0.482 928 R N -1.921 118.492 120.500 -0.145 0.000 3.416 928 R HA -0.225 4.114 4.340 -0.000 0.000 0.263 928 R C 0.998 177.309 176.300 0.018 0.000 1.053 928 R CA 0.413 56.506 56.100 -0.012 0.000 0.705 928 R CB -2.586 27.757 30.300 0.073 0.000 1.124 928 R HN 1.519 nan 8.270 nan 0.000 0.444 929 G N -1.338 107.442 108.800 -0.034 0.000 2.168 929 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.263 929 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.263 929 G C 0.417 175.274 174.900 -0.072 0.000 0.977 929 G CA 0.703 45.766 45.100 -0.062 0.000 0.659 929 G HN 0.535 nan 8.290 nan 0.000 0.533 930 Y N 0.852 121.126 120.300 -0.043 0.000 2.457 930 Y HA 0.163 4.713 4.550 -0.000 0.000 0.292 930 Y C 1.879 177.797 175.900 0.030 0.000 1.125 930 Y CA 1.291 59.397 58.100 0.011 0.000 1.254 930 Y CB 0.331 38.830 38.460 0.064 0.000 1.012 930 Y HN 0.330 nan 8.280 nan 0.000 0.555 931 E N -0.322 119.962 120.200 0.141 0.000 2.254 931 E HA 0.092 4.441 4.350 -0.000 0.000 0.261 931 E C 0.385 177.015 176.600 0.051 0.000 1.051 931 E CA -0.340 56.125 56.400 0.108 0.000 0.902 931 E CB 0.422 30.184 29.700 0.102 0.000 1.168 931 E HN 0.173 nan 8.360 nan 0.000 0.423 932 N N -0.279 118.451 118.700 0.050 0.000 2.381 932 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 932 N C 0.669 176.187 175.510 0.013 0.000 1.025 932 N CA 0.753 53.820 53.050 0.028 0.000 0.888 932 N CB 0.097 38.606 38.487 0.036 0.000 0.965 932 N HN 0.330 nan 8.380 nan 0.000 0.438 933 V N -2.370 117.552 119.914 0.014 0.000 3.040 933 V HA 0.624 4.744 4.120 -0.000 0.000 0.312 933 V C -2.681 173.407 176.094 -0.010 0.000 1.115 933 V CA -2.272 60.029 62.300 0.000 0.000 0.998 933 V CB 2.191 34.015 31.823 0.002 0.000 1.042 933 V HN -0.186 nan 8.190 nan 0.000 0.433 934 P HA 0.475 nan 4.420 nan 0.000 0.274 934 P C -0.786 176.493 177.300 -0.035 0.000 1.237 934 P CA -0.103 62.974 63.100 -0.038 0.000 0.793 934 P CB 1.061 32.739 31.700 -0.036 0.000 0.977 935 I N 2.861 123.397 120.570 -0.056 0.000 2.537 935 I HA 0.245 4.415 4.170 -0.000 0.000 0.276 935 I C -2.175 173.911 176.117 -0.051 0.000 1.063 935 I CA -2.570 58.708 61.300 -0.037 0.000 1.144 935 I CB 1.805 39.797 38.000 -0.013 0.000 1.252 935 I HN 0.121 nan 8.210 nan 0.000 0.480 936 P HA 0.070 nan 4.420 nan 0.000 0.274 936 P C -0.728 176.555 177.300 -0.029 0.000 1.237 936 P CA -0.334 62.747 63.100 -0.033 0.000 0.793 936 P CB 1.709 33.399 31.700 -0.017 0.000 0.977 937 C N 2.722 122.000 119.300 -0.037 0.000 2.455 937 C HA 0.730 5.190 4.460 -0.000 0.000 0.320 937 C C -0.337 174.679 174.990 0.043 0.000 1.226 937 C CA -0.280 58.719 59.018 -0.032 0.000 1.569 937 C CB 0.300 27.946 27.740 -0.156 0.000 2.200 937 C HN 0.517 nan 8.230 nan 0.000 0.491 938 V N 3.978 123.973 119.914 0.134 0.000 2.962 938 V HA 0.735 4.854 4.120 -0.000 0.000 0.313 938 V C -1.054 175.199 176.094 0.264 0.000 1.099 938 V CA -0.442 61.955 62.300 0.162 0.000 0.971 938 V CB 2.031 33.928 31.823 0.123 0.000 1.028 938 V HN 0.900 nan 8.190 nan 0.000 0.430 939 N N 2.200 121.015 118.700 0.193 0.000 2.549 939 N HA 0.540 5.280 4.740 -0.000 0.000 0.281 939 N C 0.130 175.677 175.510 0.062 0.000 1.084 939 N CA 0.270 53.399 53.050 0.131 0.000 0.862 939 N CB 1.892 40.462 38.487 0.139 0.000 1.333 939 N HN 1.175 nan 8.380 nan 0.000 0.523 940 G N 1.185 110.014 108.800 0.048 0.000 3.690 940 G HA2 0.277 4.237 3.960 -0.000 0.000 0.283 940 G HA3 0.277 4.237 3.960 -0.000 0.000 0.283 940 G C 0.507 175.408 174.900 0.001 0.000 1.057 940 G CA -0.046 45.072 45.100 0.029 0.000 0.821 940 G HN 0.407 nan 8.290 nan 0.000 0.526 941 V N -0.010 119.883 119.914 -0.035 0.000 3.058 941 V HA 0.219 4.339 4.120 -0.000 0.000 0.233 941 V C 0.648 176.697 176.094 -0.074 0.000 1.255 941 V CA 1.219 63.482 62.300 -0.061 0.000 1.267 941 V CB 0.973 32.734 31.823 -0.103 0.000 1.049 941 V HN 0.490 nan 8.190 nan 0.000 0.486 942 D N -1.310 119.031 120.400 -0.099 0.000 2.867 942 D HA 0.356 4.996 4.640 -0.000 0.000 0.308 942 D C 0.886 177.154 176.300 -0.054 0.000 1.202 942 D CA 0.315 54.265 54.000 -0.084 0.000 1.035 942 D CB 0.825 41.556 40.800 -0.116 0.000 1.427 942 D HN 0.019 nan 8.370 nan 0.000 0.570 943 G N -1.372 107.406 108.800 -0.037 0.000 3.141 943 G HA2 0.116 4.076 3.960 -0.000 0.000 0.218 943 G HA3 0.116 4.076 3.960 -0.000 0.000 0.218 943 G C 0.143 175.058 174.900 0.025 0.000 1.170 943 G CA -0.100 45.000 45.100 -0.001 0.000 0.769 943 G HN 0.366 nan 8.290 nan 0.000 0.546 944 E N 2.358 122.564 120.200 0.009 0.000 2.299 944 E HA 0.249 4.599 4.350 -0.000 0.000 0.272 944 E C -1.845 174.900 176.600 0.242 0.000 1.043 944 E CA -2.174 54.285 56.400 0.098 0.000 0.895 944 E CB 0.875 30.593 29.700 0.030 0.000 1.011 944 E HN 0.101 nan 8.360 nan 0.000 0.432 945 P HA -0.011 nan 4.420 nan 0.000 0.269 945 P C -0.273 177.191 177.300 0.274 0.000 1.215 945 P CA -0.422 62.803 63.100 0.207 0.000 0.780 945 P CB 0.517 32.289 31.700 0.120 0.000 0.898 946 C N 3.704 123.065 119.300 0.101 0.000 2.465 946 C HA 0.021 4.481 4.460 -0.000 0.000 0.402 946 C C -1.480 173.381 174.990 -0.215 0.000 1.448 946 C CA -0.426 58.464 59.018 -0.214 0.000 1.589 946 C CB -1.504 26.128 27.740 -0.180 0.000 2.535 946 C HN 0.509 nan 8.230 nan 0.000 0.600 947 P HA 0.148 nan 4.420 nan 0.000 0.267 947 P C -0.173 177.173 177.300 0.077 0.000 1.205 947 P CA 0.527 63.556 63.100 -0.119 0.000 0.765 947 P CB 0.525 32.099 31.700 -0.210 0.000 0.828 948 E N 0.564 120.817 120.200 0.087 0.000 2.714 948 E HA -0.004 4.346 4.350 -0.000 0.000 0.219 948 E C -0.031 176.578 176.600 0.015 0.000 0.979 948 E CA 0.005 56.409 56.400 0.007 0.000 1.092 948 E CB 0.312 29.997 29.700 -0.025 0.000 1.049 948 E HN 0.499 nan 8.360 nan 0.000 0.487 949 D N 0.631 121.109 120.400 0.131 0.000 2.538 949 D HA -0.029 4.611 4.640 -0.000 0.000 0.234 949 D C 0.043 176.404 176.300 0.102 0.000 1.191 949 D CA -0.129 53.925 54.000 0.091 0.000 0.828 949 D CB -0.567 40.287 40.800 0.091 0.000 0.981 949 D HN 0.258 nan 8.370 nan 0.000 0.490 950 Y N -2.390 117.831 120.300 -0.132 0.000 2.750 950 Y HA 0.610 5.160 4.550 -0.000 0.000 0.335 950 Y C -1.639 174.168 175.900 -0.156 0.000 1.252 950 Y CA -1.747 56.222 58.100 -0.218 0.000 1.064 950 Y CB 0.901 39.172 38.460 -0.314 0.000 1.321 950 Y HN -0.211 nan 8.280 nan 0.000 0.451 951 K N 1.412 121.542 120.400 -0.451 0.000 2.358 951 K HA 0.354 4.674 4.320 -0.000 0.000 0.260 951 K C -2.094 174.381 176.600 -0.209 0.000 0.956 951 K CA -0.698 55.363 56.287 -0.377 0.000 0.834 951 K CB 0.726 33.144 32.500 -0.136 0.000 1.102 951 K HN 0.730 nan 8.250 nan 0.000 0.431 952 Y N 6.210 126.296 120.300 -0.357 0.000 2.496 952 Y HA 0.272 4.822 4.550 -0.000 0.000 0.334 952 Y C -0.109 175.747 175.900 -0.074 0.000 1.080 952 Y CA -0.054 58.027 58.100 -0.032 0.000 1.355 952 Y CB 0.308 38.765 38.460 -0.004 0.000 1.193 952 Y HN 0.563 nan 8.280 nan 0.000 0.523 953 I N 2.051 122.515 120.570 -0.176 0.000 2.545 953 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 953 I C 0.338 176.332 176.117 -0.205 0.000 1.040 953 I CA -0.622 60.587 61.300 -0.153 0.000 1.068 953 I CB 2.377 40.309 38.000 -0.113 0.000 1.251 953 I HN 0.540 nan 8.210 nan 0.000 0.424 954 S N 2.169 117.830 115.700 -0.065 0.000 2.503 954 S HA 0.284 4.753 4.470 -0.000 0.000 0.217 954 S C 0.362 174.966 174.600 0.007 0.000 0.999 954 S CA -0.003 58.239 58.200 0.071 0.000 0.914 954 S CB -0.275 63.057 63.200 0.220 0.000 0.782 954 S HN 0.810 nan 8.310 nan 0.000 0.520 955 E N 1.077 121.252 120.200 -0.041 0.000 2.343 955 E HA 0.397 4.747 4.350 -0.000 0.000 0.270 955 E C -1.173 175.388 176.600 -0.066 0.000 0.895 955 E CA -1.095 55.284 56.400 -0.035 0.000 0.767 955 E CB 0.930 30.625 29.700 -0.009 0.000 1.248 955 E HN 0.088 nan 8.360 nan 0.000 0.440 956 N N 0.850 119.517 118.700 -0.055 0.000 2.345 956 N HA 0.008 4.748 4.740 -0.000 0.000 0.243 956 N C -0.166 175.295 175.510 -0.083 0.000 1.246 956 N CA 0.260 53.276 53.050 -0.056 0.000 0.863 956 N CB 0.243 38.710 38.487 -0.033 0.000 1.096 956 N HN 0.529 nan 8.380 nan 0.000 0.446 957 C N -0.192 119.049 119.300 -0.097 0.000 3.028 957 C HA 0.865 5.324 4.460 -0.000 0.000 0.338 957 C C -0.356 174.557 174.990 -0.129 0.000 1.366 957 C CA -0.844 58.084 59.018 -0.151 0.000 1.610 957 C CB 1.287 28.868 27.740 -0.265 0.000 2.063 957 C HN 0.842 nan 8.230 nan 0.000 0.463 958 E N -0.065 120.041 120.200 -0.156 0.000 2.408 958 E HA 0.608 4.958 4.350 -0.000 0.000 0.275 958 E C -0.268 176.254 176.600 -0.131 0.000 0.935 958 E CA -0.156 56.177 56.400 -0.112 0.000 0.775 958 E CB 2.007 31.642 29.700 -0.108 0.000 1.277 958 E HN 0.830 nan 8.360 nan 0.000 0.455 959 T N -0.512 113.998 114.554 -0.073 0.000 3.587 959 T HA 0.167 4.517 4.350 -0.000 0.000 0.221 959 T C 0.822 175.501 174.700 -0.036 0.000 0.921 959 T CA 0.059 62.122 62.100 -0.062 0.000 1.426 959 T CB -0.608 68.245 68.868 -0.025 0.000 1.340 959 T HN 0.315 nan 8.240 nan 0.000 0.423 960 S N 2.410 118.107 115.700 -0.004 0.000 2.568 960 S HA 0.297 4.767 4.470 -0.000 0.000 0.282 960 S C 0.103 174.702 174.600 -0.001 0.000 1.338 960 S CA -0.380 57.825 58.200 0.007 0.000 1.045 960 S CB 0.306 63.527 63.200 0.035 0.000 0.873 960 S HN 0.588 nan 8.310 nan 0.000 0.516 961 T N 5.151 119.700 114.554 -0.007 0.000 2.831 961 T HA 0.068 4.417 4.350 -0.000 0.000 0.291 961 T C 0.140 174.829 174.700 -0.019 0.000 0.981 961 T CA 0.157 62.240 62.100 -0.028 0.000 1.174 961 T CB -0.130 68.724 68.868 -0.024 0.000 0.929 961 T HN 0.319 nan 8.240 nan 0.000 0.532 962 M N 3.795 123.342 119.600 -0.089 0.000 2.113 962 M HA 0.245 4.725 4.480 -0.000 0.000 0.352 962 M C 0.359 176.532 176.300 -0.212 0.000 1.170 962 M CA -0.465 54.742 55.300 -0.155 0.000 1.053 962 M CB 0.424 32.809 32.600 -0.357 0.000 1.601 962 M HN 0.486 nan 8.290 nan 0.000 0.459 963 N N 3.669 122.308 118.700 -0.100 0.000 3.331 963 N HA 0.297 5.037 4.740 -0.000 0.000 0.303 963 N C -0.438 175.010 175.510 -0.103 0.000 1.326 963 N CA -0.145 52.864 53.050 -0.067 0.000 1.207 963 N CB 0.016 38.522 38.487 0.031 0.000 1.477 963 N HN 0.550 nan 8.380 nan 0.000 0.541 964 I N 0.091 120.457 120.570 -0.339 0.000 2.648 964 I HA -0.050 4.120 4.170 -0.000 0.000 0.284 964 I C 0.631 176.637 176.117 -0.184 0.000 1.153 964 I CA -0.068 60.984 61.300 -0.413 0.000 1.426 964 I CB 0.450 37.988 38.000 -0.770 0.000 1.381 964 I HN 0.250 nan 8.210 nan 0.000 0.571 965 D N 6.287 126.648 120.400 -0.065 0.000 2.402 965 D HA 0.101 4.740 4.640 -0.000 0.000 0.235 965 D C 0.654 176.946 176.300 -0.014 0.000 1.226 965 D CA 0.011 54.013 54.000 0.004 0.000 0.918 965 D CB 0.420 41.294 40.800 0.124 0.000 1.043 965 D HN 0.349 nan 8.370 nan 0.000 0.506 966 R N 2.441 122.908 120.500 -0.055 0.000 2.388 966 R HA 0.090 4.430 4.340 -0.000 0.000 0.247 966 R C 0.481 176.767 176.300 -0.024 0.000 0.931 966 R CA -0.490 55.602 56.100 -0.014 0.000 1.082 966 R CB 0.030 30.302 30.300 -0.047 0.000 1.135 966 R HN 0.283 nan 8.270 nan 0.000 0.525 967 N N 2.292 120.933 118.700 -0.100 0.000 2.417 967 N HA -0.111 4.629 4.740 -0.000 0.000 0.272 967 N C 0.990 176.434 175.510 -0.109 0.000 1.304 967 N CA 0.293 53.213 53.050 -0.215 0.000 0.906 967 N CB 0.550 38.659 38.487 -0.630 0.000 1.135 967 N HN 0.233 nan 8.380 nan 0.000 0.483 968 I N 3.249 123.782 120.570 -0.062 0.000 2.335 968 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 968 I C 1.963 178.088 176.117 0.014 0.000 1.129 968 I CA 1.485 62.777 61.300 -0.013 0.000 1.402 968 I CB -0.044 37.938 38.000 -0.030 0.000 1.069 968 I HN 0.714 nan 8.210 nan 0.000 0.424 969 T N -3.444 111.112 114.554 0.003 0.000 3.072 969 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 969 T C 1.445 176.296 174.700 0.252 0.000 1.127 969 T CA 1.099 63.254 62.100 0.092 0.000 1.107 969 T CB -0.767 68.149 68.868 0.081 0.000 0.910 969 T HN 0.562 nan 8.240 nan 0.000 0.513 970 H N -0.050 119.054 119.070 0.057 0.000 2.539 970 H HA 0.373 4.929 4.556 -0.000 0.000 0.269 970 H C 0.081 175.461 175.328 0.087 0.000 0.980 970 H CA -0.600 55.486 56.048 0.065 0.000 1.152 970 H CB 0.179 29.977 29.762 0.060 0.000 1.407 970 H HN 0.304 nan 8.280 nan 0.000 0.564 971 L N 2.403 123.761 121.223 0.224 0.000 2.319 971 L HA 0.091 4.431 4.340 -0.000 0.000 0.280 971 L C 0.213 177.238 176.870 0.259 0.000 1.099 971 L CA -0.157 54.808 54.840 0.207 0.000 0.828 971 L CB 1.161 43.322 42.059 0.170 0.000 1.150 971 L HN 0.184 nan 8.230 nan 0.000 0.442 972 Q N 4.161 124.052 119.800 0.152 0.000 2.327 972 Q HA 0.271 4.611 4.340 -0.000 0.000 0.254 972 Q C -0.742 175.338 176.000 0.133 0.000 0.952 972 Q CA -0.167 55.669 55.803 0.055 0.000 0.884 972 Q CB 1.013 29.698 28.738 -0.089 0.000 1.224 972 Q HN 0.553 nan 8.270 nan 0.000 0.422 973 H N -1.343 117.734 119.070 0.010 0.000 3.037 973 H HA 0.435 4.991 4.556 -0.000 0.000 0.355 973 H C -0.778 174.562 175.328 0.020 0.000 1.263 973 H CA -1.170 54.897 56.048 0.030 0.000 1.129 973 H CB 0.368 30.155 29.762 0.041 0.000 1.861 973 H HN 0.854 nan 8.280 nan 0.000 0.546 974 C N 0.457 119.825 119.300 0.113 0.000 2.325 974 C HA 0.682 5.142 4.460 -0.000 0.000 0.370 974 C C 1.547 176.598 174.990 0.102 0.000 1.217 974 C CA 0.181 59.228 59.018 0.047 0.000 2.254 974 C CB 0.855 28.627 27.740 0.053 0.000 2.282 974 C HN 0.947 nan 8.230 nan 0.000 0.564 975 T N -2.548 112.040 114.554 0.056 0.000 3.132 975 T HA 0.215 4.565 4.350 -0.000 0.000 0.274 975 T C 0.337 175.073 174.700 0.061 0.000 1.011 975 T CA -0.217 61.924 62.100 0.069 0.000 0.899 975 T CB -1.158 67.732 68.868 0.037 0.000 1.089 975 T HN 0.845 nan 8.240 nan 0.000 0.543 976 C N 2.613 121.949 119.300 0.059 0.000 2.611 976 C HA 0.343 4.803 4.460 -0.000 0.000 0.416 976 C C 1.993 177.022 174.990 0.065 0.000 1.366 976 C CA -0.452 58.596 59.018 0.050 0.000 1.761 976 C CB -0.142 27.626 27.740 0.047 0.000 2.619 976 C HN 0.607 nan 8.230 nan 0.000 0.606 977 V N -0.442 119.494 119.914 0.038 0.000 3.380 977 V HA 0.194 4.314 4.120 -0.000 0.000 0.307 977 V C 0.585 176.655 176.094 -0.039 0.000 1.434 977 V CA 0.257 62.573 62.300 0.026 0.000 1.075 977 V CB -0.682 31.158 31.823 0.028 0.000 0.954 977 V HN 0.891 nan 8.190 nan 0.000 0.444 978 D N 1.416 121.798 120.400 -0.028 0.000 2.511 978 D HA 0.097 4.737 4.640 -0.000 0.000 0.283 978 D C 0.505 176.779 176.300 -0.042 0.000 1.198 978 D CA 0.369 54.336 54.000 -0.055 0.000 1.097 978 D CB 0.061 40.840 40.800 -0.034 0.000 1.160 978 D HN 0.268 nan 8.370 nan 0.000 0.589 979 D N -1.601 118.781 120.400 -0.032 0.000 2.370 979 D HA 0.048 4.688 4.640 -0.000 0.000 0.230 979 D C 0.158 176.476 176.300 0.029 0.000 1.143 979 D CA -0.708 53.290 54.000 -0.003 0.000 0.834 979 D CB -1.327 39.466 40.800 -0.012 0.000 0.944 979 D HN 0.428 nan 8.370 nan 0.000 0.504 980 C N 0.753 120.072 119.300 0.030 0.000 4.268 980 C HA -0.158 4.302 4.460 -0.000 0.000 0.299 980 C C 1.833 176.844 174.990 0.035 0.000 1.429 980 C CA 0.830 59.872 59.018 0.040 0.000 2.018 980 C CB -3.280 24.500 27.740 0.067 0.000 1.277 980 C HN 0.611 nan 8.230 nan 0.000 0.767 981 S N -1.042 114.670 115.700 0.020 0.000 2.575 981 S HA 0.252 4.721 4.470 -0.000 0.000 0.215 981 S C 0.598 175.198 174.600 -0.001 0.000 0.966 981 S CA 0.556 58.766 58.200 0.017 0.000 0.911 981 S CB 0.146 63.356 63.200 0.017 0.000 0.780 981 S HN 1.206 nan 8.310 nan 0.000 0.514 982 S N 1.585 117.281 115.700 -0.007 0.000 2.646 982 S HA 0.427 4.897 4.470 -0.000 0.000 0.276 982 S C 1.149 175.730 174.600 -0.033 0.000 1.222 982 S CA -0.000 58.188 58.200 -0.019 0.000 1.014 982 S CB 1.445 64.635 63.200 -0.016 0.000 0.991 982 S HN 0.420 nan 8.310 nan 0.000 0.533 983 S N 0.737 116.411 115.700 -0.042 0.000 2.507 983 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 983 S C 1.348 175.915 174.600 -0.054 0.000 0.988 983 S CA 0.907 59.071 58.200 -0.061 0.000 0.944 983 S CB -0.889 62.274 63.200 -0.062 0.000 0.762 983 S HN 0.844 nan 8.310 nan 0.000 0.526 984 N N 0.443 119.119 118.700 -0.039 0.000 2.515 984 N HA -0.034 4.706 4.740 -0.000 0.000 0.185 984 N C 0.188 175.678 175.510 -0.032 0.000 1.109 984 N CA 0.097 53.126 53.050 -0.035 0.000 0.903 984 N CB -0.084 38.388 38.487 -0.026 0.000 0.969 984 N HN 0.490 nan 8.380 nan 0.000 0.450 985 C N 1.766 121.049 119.300 -0.027 0.000 2.638 985 C HA 0.005 4.465 4.460 -0.000 0.000 0.410 985 C C 2.047 177.019 174.990 -0.030 0.000 1.404 985 C CA -0.667 58.343 59.018 -0.015 0.000 1.651 985 C CB -0.975 26.765 27.740 0.001 0.000 2.495 985 C HN 0.433 nan 8.230 nan 0.000 0.606 986 L N 6.151 127.355 121.223 -0.032 0.000 2.083 986 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 986 L C 2.409 179.246 176.870 -0.054 0.000 1.083 986 L CA 2.072 56.877 54.840 -0.060 0.000 0.752 986 L CB -0.652 41.355 42.059 -0.086 0.000 0.899 986 L HN 0.929 nan 8.230 nan 0.000 0.433 987 C N -0.716 118.581 119.300 -0.005 0.000 2.429 987 C HA -0.059 4.400 4.460 -0.000 0.000 0.277 987 C C 2.787 177.805 174.990 0.046 0.000 1.262 987 C CA 0.519 59.564 59.018 0.045 0.000 1.733 987 C CB -1.980 25.825 27.740 0.107 0.000 2.010 987 C HN 0.722 nan 8.230 nan 0.000 0.483 988 G N -0.166 108.637 108.800 0.004 0.000 2.446 988 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 988 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 988 G C 1.574 176.418 174.900 -0.093 0.000 1.168 988 G CA 0.739 45.803 45.100 -0.061 0.000 0.771 988 G HN 0.691 nan 8.290 nan 0.000 0.551 989 Q N -0.279 119.470 119.800 -0.084 0.000 2.124 989 Q HA 0.060 4.400 4.340 -0.000 0.000 0.202 989 Q C 2.673 178.620 176.000 -0.087 0.000 0.977 989 Q CA 0.744 56.491 55.803 -0.093 0.000 0.850 989 Q CB -0.253 28.432 28.738 -0.088 0.000 0.901 989 Q HN 0.446 nan 8.270 nan 0.000 0.429 990 L N 0.168 121.321 121.223 -0.117 0.000 2.127 990 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 990 L C 1.881 178.743 176.870 -0.014 0.000 1.089 990 L CA 0.796 55.499 54.840 -0.227 0.000 0.757 990 L CB -0.212 41.542 42.059 -0.508 0.000 0.899 990 L HN 0.098 nan 8.230 nan 0.000 0.434 991 S N -0.817 114.973 115.700 0.151 0.000 2.593 991 S HA 0.172 4.642 4.470 -0.000 0.000 0.217 991 S C 1.333 176.098 174.600 0.274 0.000 0.966 991 S CA 0.213 58.612 58.200 0.332 0.000 0.914 991 S CB 0.192 63.556 63.200 0.273 0.000 0.776 991 S HN 0.383 nan 8.310 nan 0.000 0.523 992 I N -1.129 119.499 120.570 0.097 0.000 4.556 992 I HA -0.382 3.788 4.170 -0.000 0.000 0.051 992 I C 0.360 176.360 176.117 -0.196 0.000 0.616 992 I CA 1.670 62.984 61.300 0.025 0.000 0.936 992 I CB -0.776 37.347 38.000 0.206 0.000 0.846 992 I HN 0.434 nan 8.210 nan 0.000 0.161 993 R N 0.279 120.468 120.500 -0.517 0.000 2.795 993 R HA 0.712 5.052 4.340 -0.000 0.000 0.268 993 R C -0.808 175.034 176.300 -0.763 0.000 1.041 993 R CA -0.462 55.265 56.100 -0.623 0.000 0.927 993 R CB 1.481 31.362 30.300 -0.698 0.000 1.235 993 R HN 0.195 nan 8.270 nan 0.000 0.463 994 C N 1.360 120.378 119.300 -0.470 0.000 2.648 994 C HA 0.251 4.711 4.460 -0.000 0.000 0.415 994 C C 0.247 174.963 174.990 -0.456 0.000 1.366 994 C CA -0.418 58.389 59.018 -0.350 0.000 1.756 994 C CB -1.038 26.631 27.740 -0.118 0.000 2.549 994 C HN 0.876 nan 8.230 nan 0.000 0.597 995 W N 3.303 124.461 121.300 -0.236 0.000 3.290 995 W HA 0.253 4.913 4.660 -0.000 0.000 0.287 995 W C 0.058 176.482 176.519 -0.159 0.000 1.288 995 W CA -0.608 56.638 57.345 -0.165 0.000 1.725 995 W CB -0.173 29.238 29.460 -0.082 0.000 1.103 995 W HN 0.616 nan 8.180 nan 0.000 0.670 996 Y N 2.167 122.559 120.300 0.155 0.000 2.313 996 Y HA 0.181 4.731 4.550 -0.000 0.000 0.332 996 Y C 0.814 176.761 175.900 0.078 0.000 1.071 996 Y CA -2.065 56.096 58.100 0.102 0.000 1.169 996 Y CB 0.067 38.582 38.460 0.090 0.000 1.192 996 Y HN -0.072 nan 8.280 nan 0.000 0.487 997 D N 1.122 121.669 120.400 0.243 0.000 2.433 997 D HA 0.088 4.728 4.640 -0.000 0.000 0.255 997 D C 0.848 177.224 176.300 0.127 0.000 1.226 997 D CA -0.649 53.442 54.000 0.152 0.000 1.015 997 D CB 0.634 41.508 40.800 0.124 0.000 1.091 997 D HN 0.574 nan 8.370 nan 0.000 0.527 998 K N -1.024 119.427 120.400 0.086 0.000 2.360 998 K HA -0.132 4.187 4.320 -0.000 0.000 0.201 998 K C 0.092 176.725 176.600 0.055 0.000 1.046 998 K CA 1.268 57.593 56.287 0.063 0.000 0.945 998 K CB -0.173 32.355 32.500 0.046 0.000 0.750 998 K HN 0.288 nan 8.250 nan 0.000 0.464 999 D N 0.106 120.545 120.400 0.064 0.000 2.369 999 D HA 0.080 4.720 4.640 -0.000 0.000 0.211 999 D C 0.733 177.063 176.300 0.050 0.000 1.077 999 D CA 0.695 54.726 54.000 0.053 0.000 0.842 999 D CB 0.973 41.807 40.800 0.057 0.000 0.947 999 D HN 0.511 nan 8.370 nan 0.000 0.509 1000 G N 1.912 110.744 108.800 0.053 0.000 2.141 1000 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 1000 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 1000 G C 0.293 175.250 174.900 0.095 0.000 0.982 1000 G CA -0.353 44.741 45.100 -0.011 0.000 0.662 1000 G HN 0.246 nan 8.290 nan 0.000 0.527 1001 R N -0.248 120.355 120.500 0.171 0.000 2.428 1001 R HA 0.597 4.937 4.340 -0.000 0.000 0.294 1001 R C 0.791 177.228 176.300 0.228 0.000 1.000 1001 R CA -0.876 55.352 56.100 0.213 0.000 0.960 1001 R CB 1.136 31.526 30.300 0.151 0.000 1.076 1001 R HN 0.216 nan 8.270 nan 0.000 0.475 1002 L N 3.787 125.087 121.223 0.128 0.000 2.525 1002 L HA 0.023 4.363 4.340 -0.000 0.000 0.278 1002 L C 0.541 177.455 176.870 0.073 0.000 1.218 1002 L CA 0.120 54.923 54.840 -0.062 0.000 0.878 1002 L CB -0.023 41.695 42.059 -0.567 0.000 1.127 1002 L HN 0.365 nan 8.230 nan 0.000 0.492 1003 L N 3.503 124.840 121.223 0.190 0.000 2.483 1003 L HA -0.025 4.314 4.340 -0.000 0.000 0.275 1003 L C 1.614 178.603 176.870 0.199 0.000 1.220 1003 L CA -0.022 54.951 54.840 0.222 0.000 0.833 1003 L CB 0.203 42.445 42.059 0.306 0.000 1.102 1003 L HN 0.708 nan 8.230 nan 0.000 0.490 1004 Q N 1.119 121.012 119.800 0.155 0.000 2.197 1004 Q HA -0.245 4.095 4.340 -0.000 0.000 0.207 1004 Q C 1.482 177.567 176.000 0.142 0.000 0.984 1004 Q CA 1.854 57.734 55.803 0.128 0.000 0.869 1004 Q CB -0.001 28.797 28.738 0.100 0.000 0.906 1004 Q HN 0.621 nan 8.270 nan 0.000 0.426 1005 E N 0.105 120.414 120.200 0.182 0.000 2.347 1005 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 1005 E C 0.025 176.680 176.600 0.092 0.000 1.008 1005 E CA 0.037 56.538 56.400 0.168 0.000 0.852 1005 E CB -0.156 29.694 29.700 0.250 0.000 0.783 1005 E HN 0.194 nan 8.360 nan 0.000 0.505 1006 F N 2.304 122.199 119.950 -0.092 0.000 2.608 1006 F HA -0.043 4.484 4.527 -0.000 0.000 0.380 1006 F C 0.652 176.261 175.800 -0.318 0.000 1.083 1006 F CA -0.313 57.439 58.000 -0.412 0.000 1.266 1006 F CB 0.353 39.138 39.000 -0.358 0.000 1.076 1006 F HN -0.148 nan 8.300 nan 0.000 0.574 1007 N N 5.263 123.414 118.700 -0.915 0.000 2.400 1007 N HA 0.047 4.787 4.740 -0.000 0.000 0.267 1007 N C 0.669 175.942 175.510 -0.396 0.000 1.208 1007 N CA 0.610 53.332 53.050 -0.546 0.000 0.951 1007 N CB 0.938 39.108 38.487 -0.528 0.000 1.227 1007 N HN 0.797 nan 8.380 nan 0.000 0.488 1008 K N 2.694 123.057 120.400 -0.061 0.000 2.459 1008 K HA 0.102 4.422 4.320 -0.000 0.000 0.193 1008 K C 1.842 178.479 176.600 0.062 0.000 1.030 1008 K CA 1.189 57.538 56.287 0.103 0.000 1.026 1008 K CB -0.948 31.639 32.500 0.145 0.000 0.809 1008 K HN 0.563 nan 8.250 nan 0.000 0.504 1009 I N -0.386 120.181 120.570 -0.004 0.000 2.628 1009 I HA 0.122 4.292 4.170 -0.000 0.000 0.255 1009 I C 1.100 177.218 176.117 0.002 0.000 1.119 1009 I CA 1.026 62.337 61.300 0.019 0.000 1.448 1009 I CB 0.311 nan 38.000 nan 0.000 1.133 1009 I HN 0.297 nan 8.210 nan 0.000 0.438 1010 E N 2.352 122.513 120.200 -0.065 0.000 3.037 1010 E HA 0.365 4.715 4.350 -0.000 0.000 0.220 1010 E C -2.936 173.555 176.600 -0.181 0.000 1.142 1010 E CA -1.703 54.652 56.400 -0.074 0.000 0.888 1010 E CB 0.202 29.866 29.700 -0.060 0.000 1.329 1010 E HN 0.775 nan 8.360 nan 0.000 0.409 1011 P HA 0.136 nan 4.420 nan 0.000 0.266 1011 P C -2.144 174.993 177.300 -0.271 0.000 1.195 1011 P CA -1.002 61.888 63.100 -0.349 0.000 0.768 1011 P CB -0.103 31.609 31.700 0.020 0.000 0.838 1012 P HA 0.143 nan 4.420 nan 0.000 0.272 1012 P C -0.360 176.966 177.300 0.044 0.000 1.230 1012 P CA -0.344 62.678 63.100 -0.129 0.000 0.788 1012 P CB 0.452 32.084 31.700 -0.115 0.000 0.949 1013 L N 1.767 123.083 121.223 0.155 0.000 2.455 1013 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 1013 L C 0.810 177.825 176.870 0.240 0.000 1.174 1013 L CA 0.574 55.529 54.840 0.191 0.000 0.869 1013 L CB -0.655 41.586 42.059 0.303 0.000 1.130 1013 L HN 0.254 nan 8.230 nan 0.000 0.474 1014 I N 3.807 124.450 120.570 0.123 0.000 2.331 1014 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 1014 I C -0.622 175.520 176.117 0.042 0.000 0.998 1014 I CA -0.228 61.175 61.300 0.172 0.000 1.267 1014 I CB 0.701 38.779 38.000 0.128 0.000 1.386 1014 I HN 0.346 nan 8.210 nan 0.000 0.476 1015 F N 5.166 125.249 119.950 0.222 0.000 2.332 1015 F HA 0.326 4.853 4.527 -0.000 0.000 0.368 1015 F C 0.750 176.649 175.800 0.165 0.000 1.110 1015 F CA -0.595 57.532 58.000 0.212 0.000 1.087 1015 F CB 0.717 39.804 39.000 0.145 0.000 1.235 1015 F HN 0.431 nan 8.300 nan 0.000 0.470 1016 E N 1.567 121.925 120.200 0.263 0.000 2.371 1016 E HA 0.196 4.546 4.350 -0.000 0.000 0.257 1016 E C -0.251 176.473 176.600 0.205 0.000 1.134 1016 E CA -0.640 55.898 56.400 0.230 0.000 0.919 1016 E CB 0.933 30.733 29.700 0.166 0.000 1.025 1016 E HN 0.508 nan 8.360 nan 0.000 0.438 1017 C N 2.013 121.415 119.300 0.171 0.000 2.727 1017 C HA 0.092 4.552 4.460 -0.000 0.000 0.401 1017 C C 0.655 175.715 174.990 0.117 0.000 1.294 1017 C CA -0.213 58.891 59.018 0.144 0.000 2.134 1017 C CB -0.991 26.825 27.740 0.127 0.000 2.724 1017 C HN 0.835 nan 8.230 nan 0.000 0.677 1018 N N -0.030 118.735 118.700 0.109 0.000 3.204 1018 N HA 0.257 4.997 4.740 -0.000 0.000 0.285 1018 N C 0.166 175.707 175.510 0.051 0.000 1.536 1018 N CA -0.770 52.329 53.050 0.082 0.000 0.832 1018 N CB 0.374 38.924 38.487 0.106 0.000 1.645 1018 N HN 0.602 nan 8.380 nan 0.000 0.586 1019 Q N -1.145 118.670 119.800 0.025 0.000 2.437 1019 Q HA 0.061 4.401 4.340 -0.000 0.000 0.210 1019 Q C 0.725 176.699 176.000 -0.043 0.000 0.972 1019 Q CA 1.567 57.364 55.803 -0.009 0.000 0.903 1019 Q CB -0.340 28.390 28.738 -0.013 0.000 0.967 1019 Q HN 0.683 nan 8.270 nan 0.000 0.486 1020 A N 0.411 123.197 122.820 -0.058 0.000 2.147 1020 A HA 0.142 4.462 4.320 -0.000 0.000 0.211 1020 A C 0.981 178.455 177.584 -0.184 0.000 1.160 1020 A CA -0.092 51.816 52.037 -0.216 0.000 0.781 1020 A CB -0.075 18.711 19.000 -0.358 0.000 0.842 1020 A HN 0.452 nan 8.150 nan 0.000 0.475 1021 C N 0.954 120.271 119.300 0.027 0.000 2.689 1021 C HA 0.287 4.747 4.460 -0.000 0.000 0.409 1021 C C 2.275 177.322 174.990 0.094 0.000 1.293 1021 C CA 0.485 59.580 59.018 0.129 0.000 2.136 1021 C CB 0.658 28.481 27.740 0.139 0.000 2.719 1021 C HN 0.672 nan 8.230 nan 0.000 0.644 1022 S N 0.059 115.838 115.700 0.132 0.000 2.562 1022 S HA -0.009 4.461 4.470 -0.000 0.000 0.221 1022 S C 0.724 175.429 174.600 0.175 0.000 0.975 1022 S CA 0.108 58.382 58.200 0.123 0.000 0.918 1022 S CB -0.816 62.457 63.200 0.123 0.000 0.772 1022 S HN 0.920 nan 8.310 nan 0.000 0.531 1023 C N -0.308 119.101 119.300 0.180 0.000 2.553 1023 C HA 0.671 5.131 4.460 -0.000 0.000 0.345 1023 C C 0.499 175.694 174.990 0.342 0.000 1.369 1023 C CA -1.591 57.578 59.018 0.252 0.000 2.447 1023 C CB -1.054 26.790 27.740 0.173 0.000 2.358 1023 C HN 0.536 nan 8.230 nan 0.000 0.676 1024 W N 0.006 121.319 121.300 0.021 0.000 2.283 1024 W HA 0.559 5.219 4.660 -0.000 0.000 0.341 1024 W C 1.666 178.195 176.519 0.016 0.000 1.206 1024 W CA -0.586 56.768 57.345 0.016 0.000 1.294 1024 W CB 0.260 29.727 29.460 0.012 0.000 1.154 1024 W HN 0.757 nan 8.180 nan 0.000 0.613 1025 R N 1.967 122.569 120.500 0.170 0.000 2.193 1025 R HA -0.174 4.166 4.340 -0.000 0.000 0.229 1025 R C 1.020 177.389 176.300 0.115 0.000 1.110 1025 R CA 1.772 57.928 56.100 0.093 0.000 0.988 1025 R CB -0.745 29.569 30.300 0.023 0.000 0.871 1025 R HN 0.491 nan 8.270 nan 0.000 0.458 1026 N N -0.330 118.475 118.700 0.176 0.000 2.327 1026 N HA 0.005 4.744 4.740 -0.000 0.000 0.231 1026 N C 0.101 175.671 175.510 0.100 0.000 1.130 1026 N CA 0.121 53.245 53.050 0.123 0.000 0.845 1026 N CB -1.202 37.364 38.487 0.131 0.000 1.073 1026 N HN 0.334 nan 8.380 nan 0.000 0.496 1027 C N -0.033 119.335 119.300 0.113 0.000 2.633 1027 C HA 0.377 4.837 4.460 -0.000 0.000 0.345 1027 C C 1.532 176.563 174.990 0.068 0.000 1.384 1027 C CA -0.762 58.310 59.018 0.089 0.000 2.418 1027 C CB 0.845 28.649 27.740 0.107 0.000 2.425 1027 C HN 0.243 nan 8.230 nan 0.000 0.705 1028 K N 0.907 121.349 120.400 0.070 0.000 2.525 1028 K HA -0.014 4.306 4.320 -0.000 0.000 0.192 1028 K C 0.465 177.144 176.600 0.131 0.000 1.029 1028 K CA 0.725 57.057 56.287 0.077 0.000 1.029 1028 K CB -0.636 31.913 32.500 0.082 0.000 0.814 1028 K HN 0.734 nan 8.250 nan 0.000 0.503 1029 N N 1.130 119.922 118.700 0.152 0.000 2.635 1029 N HA 0.088 4.828 4.740 -0.000 0.000 0.307 1029 N C -0.538 175.086 175.510 0.189 0.000 1.433 1029 N CA -0.070 53.137 53.050 0.261 0.000 0.973 1029 N CB 0.173 38.790 38.487 0.216 0.000 1.304 1029 N HN -0.048 nan 8.380 nan 0.000 0.507 1030 R N -0.517 120.011 120.500 0.047 0.000 2.599 1030 R HA 0.217 4.557 4.340 -0.000 0.000 0.451 1030 R C 0.579 176.786 176.300 -0.155 0.000 0.988 1030 R CA -0.024 56.066 56.100 -0.016 0.000 1.085 1030 R CB 0.440 30.745 30.300 0.009 0.000 1.452 1030 R HN 0.009 nan 8.270 nan 0.000 0.596 1031 V N -0.082 119.627 119.914 -0.342 0.000 2.270 1031 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 1031 V C 2.077 177.854 176.094 -0.529 0.000 1.043 1031 V CA 1.799 63.814 62.300 -0.476 0.000 1.014 1031 V CB -0.005 31.308 31.823 -0.851 0.000 0.645 1031 V HN 0.157 nan 8.190 nan 0.000 0.447 1032 V N -0.690 118.869 119.914 -0.592 0.000 2.358 1032 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 1032 V C 2.405 178.193 176.094 -0.511 0.000 1.047 1032 V CA 1.967 63.704 62.300 -0.938 0.000 1.035 1032 V CB -0.758 30.697 31.823 -0.613 0.000 0.658 1032 V HN 0.541 nan 8.190 nan 0.000 0.452 1033 Q N -0.081 119.562 119.800 -0.261 0.000 2.197 1033 Q HA -0.207 4.133 4.340 -0.000 0.000 0.207 1033 Q C 2.264 178.205 176.000 -0.098 0.000 0.984 1033 Q CA 1.945 57.667 55.803 -0.135 0.000 0.869 1033 Q CB -0.156 28.537 28.738 -0.074 0.000 0.906 1033 Q HN 0.603 nan 8.270 nan 0.000 0.426 1034 S N -0.782 114.845 115.700 -0.121 0.000 2.558 1034 S HA 0.207 4.676 4.470 -0.000 0.000 0.217 1034 S C 0.538 175.141 174.600 0.005 0.000 0.975 1034 S CA 0.306 58.475 58.200 -0.051 0.000 0.912 1034 S CB 0.480 63.648 63.200 -0.054 0.000 0.776 1034 S HN 0.659 nan 8.310 nan 0.000 0.526 1035 G N 1.453 110.268 108.800 0.025 0.000 2.660 1035 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.247 1035 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.247 1035 G C -0.537 174.556 174.900 0.321 0.000 1.328 1035 G CA -0.834 44.373 45.100 0.178 0.000 0.884 1035 G HN 0.297 nan 8.290 nan 0.000 0.531 1036 I N 1.307 122.011 120.570 0.223 0.000 2.556 1036 I HA 0.180 4.350 4.170 -0.000 0.000 0.284 1036 I C 1.238 177.398 176.117 0.072 0.000 1.114 1036 I CA -0.063 61.299 61.300 0.104 0.000 1.418 1036 I CB 1.047 39.067 38.000 0.033 0.000 1.394 1036 I HN 0.454 nan 8.210 nan 0.000 0.552 1037 K N 4.845 125.271 120.400 0.045 0.000 2.435 1037 K HA 0.166 4.485 4.320 -0.000 0.000 0.199 1037 K C 0.138 176.740 176.600 0.005 0.000 1.153 1037 K CA 0.352 56.659 56.287 0.033 0.000 0.974 1037 K CB 0.431 32.962 32.500 0.051 0.000 0.997 1037 K HN 0.562 nan 8.250 nan 0.000 0.547 1038 V N 0.943 120.843 119.914 -0.023 0.000 2.785 1038 V HA 0.444 4.564 4.120 -0.000 0.000 0.300 1038 V C -0.013 176.066 176.094 -0.024 0.000 1.062 1038 V CA -1.048 61.236 62.300 -0.027 0.000 1.029 1038 V CB 1.037 32.833 31.823 -0.045 0.000 1.024 1038 V HN -0.023 nan 8.190 nan 0.000 0.477 1039 R N 3.794 124.283 120.500 -0.018 0.000 2.216 1039 R HA 0.626 4.966 4.340 -0.000 0.000 0.332 1039 R C -0.595 175.694 176.300 -0.018 0.000 1.056 1039 R CA -0.145 55.946 56.100 -0.015 0.000 0.901 1039 R CB 0.334 30.625 30.300 -0.014 0.000 1.039 1039 R HN 0.798 nan 8.270 nan 0.000 0.456 1040 L N 1.214 122.431 121.223 -0.010 0.000 2.286 1040 L HA 0.542 4.881 4.340 -0.000 0.000 0.265 1040 L C 0.043 176.919 176.870 0.011 0.000 1.012 1040 L CA -0.943 53.898 54.840 0.001 0.000 0.818 1040 L CB 1.676 43.744 42.059 0.015 0.000 1.337 1040 L HN 0.364 nan 8.230 nan 0.000 0.438 1041 Q N 1.340 121.159 119.800 0.031 0.000 2.289 1041 Q HA 0.388 4.728 4.340 -0.000 0.000 0.270 1041 Q C -1.795 174.285 176.000 0.133 0.000 1.038 1041 Q CA -0.857 54.976 55.803 0.051 0.000 0.812 1041 Q CB 2.799 31.549 28.738 0.019 0.000 1.300 1041 Q HN 0.479 nan 8.270 nan 0.000 0.427 1042 L N 5.809 127.085 121.223 0.087 0.000 2.313 1042 L HA 0.408 4.748 4.340 -0.000 0.000 0.282 1042 L C -1.458 175.550 176.870 0.231 0.000 1.092 1042 L CA 0.235 55.111 54.840 0.059 0.000 0.831 1042 L CB 0.032 41.954 42.059 -0.230 0.000 1.159 1042 L HN 0.592 nan 8.230 nan 0.000 0.442 1043 Y N 2.757 123.147 120.300 0.150 0.000 2.588 1043 Y HA 0.722 5.272 4.550 -0.000 0.000 0.343 1043 Y C -0.724 175.335 175.900 0.264 0.000 1.065 1043 Y CA -1.597 56.632 58.100 0.215 0.000 1.038 1043 Y CB 0.909 39.424 38.460 0.092 0.000 1.297 1043 Y HN 0.574 nan 8.280 nan 0.000 0.467 1044 R N 2.354 122.803 120.500 -0.086 0.000 2.234 1044 R HA 0.353 4.693 4.340 -0.000 0.000 0.324 1044 R C -0.230 175.789 176.300 -0.470 0.000 1.054 1044 R CA 0.145 55.929 56.100 -0.527 0.000 0.912 1044 R CB 0.515 30.466 30.300 -0.582 0.000 1.030 1044 R HN 0.936 nan 8.270 nan 0.000 0.455 1045 T N 1.010 115.220 114.554 -0.574 0.000 2.816 1045 T HA 0.383 4.733 4.350 -0.000 0.000 0.282 1045 T C 1.351 175.942 174.700 -0.180 0.000 0.993 1045 T CA -0.219 61.682 62.100 -0.333 0.000 0.994 1045 T CB 1.480 70.178 68.868 -0.282 0.000 1.025 1045 T HN 0.544 nan 8.240 nan 0.000 0.529 1046 A N 1.101 123.878 122.820 -0.072 0.000 1.873 1046 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 1046 A C 2.123 179.660 177.584 -0.077 0.000 1.186 1046 A CA 0.929 52.931 52.037 -0.059 0.000 0.616 1046 A CB -0.376 18.615 19.000 -0.015 0.000 0.823 1046 A HN 0.724 nan 8.150 nan 0.000 0.442 1047 K N -1.782 118.576 120.400 -0.070 0.000 2.491 1047 K HA 0.268 4.588 4.320 -0.000 0.000 0.211 1047 K C 0.511 177.072 176.600 -0.066 0.000 1.210 1047 K CA 0.607 56.861 56.287 -0.056 0.000 1.003 1047 K CB 0.534 33.022 32.500 -0.020 0.000 1.009 1047 K HN 0.733 nan 8.250 nan 0.000 0.577 1048 M N -1.139 118.406 119.600 -0.091 0.000 2.911 1048 M HA 0.438 4.918 4.480 -0.000 0.000 0.381 1048 M C 0.488 176.712 176.300 -0.128 0.000 1.287 1048 M CA -0.450 54.796 55.300 -0.090 0.000 0.858 1048 M CB 0.980 33.555 32.600 -0.041 0.000 1.385 1048 M HN 0.076 nan 8.290 nan 0.000 0.504 1049 G N 1.291 109.972 108.800 -0.198 0.000 2.528 1049 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.262 1049 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.262 1049 G C -1.017 173.668 174.900 -0.359 0.000 1.200 1049 G CA -0.249 44.683 45.100 -0.280 0.000 0.951 1049 G HN 0.645 nan 8.290 nan 0.000 0.566 1050 W N 0.987 122.246 121.300 -0.068 0.000 2.170 1050 W HA 0.534 5.193 4.660 -0.000 0.000 0.336 1050 W C 0.892 177.331 176.519 -0.134 0.000 1.283 1050 W CA 0.723 57.982 57.345 -0.142 0.000 1.224 1050 W CB 1.072 30.470 29.460 -0.102 0.000 1.132 1050 W HN 0.983 nan 8.180 nan 0.000 0.571 1051 G N -0.110 108.659 108.800 -0.051 0.000 2.766 1051 G HA2 0.679 4.639 3.960 -0.000 0.000 0.288 1051 G HA3 0.679 4.639 3.960 -0.000 0.000 0.288 1051 G C -2.075 172.932 174.900 0.178 0.000 1.408 1051 G CA -0.871 44.218 45.100 -0.018 0.000 0.852 1051 G HN 0.302 nan 8.290 nan 0.000 0.487 1052 V N 0.436 120.546 119.914 0.327 0.000 2.588 1052 V HA 0.735 4.855 4.120 -0.000 0.000 0.304 1052 V C -0.065 176.220 176.094 0.318 0.000 1.042 1052 V CA -0.819 61.681 62.300 0.332 0.000 0.877 1052 V CB 1.566 33.514 31.823 0.209 0.000 0.996 1052 V HN 1.056 nan 8.190 nan 0.000 0.425 1053 R N 3.355 123.966 120.500 0.184 0.000 2.837 1053 R HA 0.922 5.262 4.340 -0.000 0.000 0.271 1053 R C -0.580 175.697 176.300 -0.039 0.000 0.993 1053 R CA -0.719 55.369 56.100 -0.020 0.000 0.931 1053 R CB 2.118 32.205 30.300 -0.355 0.000 1.206 1053 R HN 0.700 nan 8.270 nan 0.000 0.474 1054 A N 2.273 125.062 122.820 -0.051 0.000 2.401 1054 A HA 0.318 4.638 4.320 -0.000 0.000 0.259 1054 A C 0.523 178.072 177.584 -0.058 0.000 1.103 1054 A CA -0.723 51.289 52.037 -0.042 0.000 0.789 1054 A CB 0.169 19.151 19.000 -0.031 0.000 1.035 1054 A HN 0.777 nan 8.150 nan 0.000 0.491 1055 L N 1.221 122.419 121.223 -0.043 0.000 2.653 1055 L HA 0.162 4.502 4.340 -0.000 0.000 0.231 1055 L C 0.720 177.572 176.870 -0.030 0.000 1.153 1055 L CA 0.165 54.980 54.840 -0.041 0.000 0.933 1055 L CB -0.678 41.362 42.059 -0.032 0.000 1.175 1055 L HN 0.965 nan 8.230 nan 0.000 0.473 1056 Q N -1.777 118.007 119.800 -0.026 0.000 2.633 1056 Q HA 0.334 4.673 4.340 -0.000 0.000 0.289 1056 Q C -0.640 175.352 176.000 -0.013 0.000 0.940 1056 Q CA -0.955 54.838 55.803 -0.016 0.000 0.785 1056 Q CB 1.028 29.760 28.738 -0.011 0.000 1.467 1056 Q HN 0.033 nan 8.270 nan 0.000 0.401 1057 T N -0.347 114.203 114.554 -0.006 0.000 2.919 1057 T HA 0.539 4.889 4.350 -0.000 0.000 0.302 1057 T C 0.188 174.892 174.700 0.006 0.000 1.031 1057 T CA -0.310 61.791 62.100 0.001 0.000 1.127 1057 T CB 0.030 68.902 68.868 0.006 0.000 0.952 1057 T HN 0.473 nan 8.240 nan 0.000 0.540 1058 I N 3.776 124.353 120.570 0.011 0.000 2.466 1058 I HA 0.317 4.487 4.170 -0.000 0.000 0.279 1058 I C -2.500 173.638 176.117 0.035 0.000 1.033 1058 I CA -2.797 58.515 61.300 0.019 0.000 1.123 1058 I CB 1.838 39.844 38.000 0.010 0.000 1.237 1058 I HN 0.402 nan 8.210 nan 0.000 0.460 1059 P HA -0.025 nan 4.420 nan 0.000 0.268 1059 P C -0.433 176.909 177.300 0.071 0.000 1.208 1059 P CA -0.235 62.897 63.100 0.053 0.000 0.777 1059 P CB 0.504 32.238 31.700 0.055 0.000 0.875 1060 Q N 1.301 121.144 119.800 0.072 0.000 2.310 1060 Q HA 0.156 4.495 4.340 -0.000 0.000 0.315 1060 Q C 1.080 177.143 176.000 0.105 0.000 1.081 1060 Q CA 1.387 57.242 55.803 0.086 0.000 0.981 1060 Q CB -0.612 28.172 28.738 0.076 0.000 1.184 1060 Q HN 0.836 nan 8.270 nan 0.000 0.389 1061 G N 2.577 111.454 108.800 0.128 0.000 2.157 1061 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 1061 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 1061 G C -0.013 175.067 174.900 0.300 0.000 0.979 1061 G CA 0.198 45.384 45.100 0.142 0.000 0.650 1061 G HN 0.655 nan 8.290 nan 0.000 0.529 1062 T N 1.369 116.080 114.554 0.261 0.000 2.832 1062 T HA 0.451 4.800 4.350 -0.000 0.000 0.296 1062 T C 0.084 174.926 174.700 0.238 0.000 0.968 1062 T CA -0.221 62.024 62.100 0.241 0.000 1.107 1062 T CB 1.153 70.088 68.868 0.113 0.000 0.916 1062 T HN 0.520 nan 8.240 nan 0.000 0.517 1063 F N 4.981 124.916 119.950 -0.025 0.000 2.538 1063 F HA 0.170 4.697 4.527 -0.000 0.000 0.371 1063 F C 0.583 176.232 175.800 -0.251 0.000 1.087 1063 F CA -0.718 56.969 58.000 -0.522 0.000 1.250 1063 F CB 0.081 38.760 39.000 -0.535 0.000 1.110 1063 F HN 0.392 nan 8.300 nan 0.000 0.570 1064 I N 4.668 124.623 120.570 -1.026 0.000 3.098 1064 I HA 0.095 4.265 4.170 -0.000 0.000 0.241 1064 I C 0.709 176.209 176.117 -1.029 0.000 1.081 1064 I CA 0.852 61.710 61.300 -0.737 0.000 1.487 1064 I CB -0.998 36.807 38.000 -0.325 0.000 1.366 1064 I HN 0.704 nan 8.210 nan 0.000 0.463 1065 C N -0.632 118.071 119.300 -0.995 0.000 3.306 1065 C HA 0.611 5.071 4.460 -0.000 0.000 0.335 1065 C C -0.286 174.607 174.990 -0.163 0.000 1.382 1065 C CA -0.962 57.719 59.018 -0.562 0.000 1.254 1065 C CB 1.906 29.553 27.740 -0.155 0.000 1.555 1065 C HN 0.484 nan 8.230 nan 0.000 0.463 1066 E N -0.220 120.025 120.200 0.075 0.000 2.242 1066 E HA 0.374 4.724 4.350 -0.000 0.000 0.275 1066 E C -1.539 175.033 176.600 -0.047 0.000 1.002 1066 E CA -0.467 55.952 56.400 0.031 0.000 0.841 1066 E CB 1.006 30.744 29.700 0.064 0.000 1.109 1066 E HN 0.699 nan 8.360 nan 0.000 0.394 1067 Y N 4.293 124.401 120.300 -0.321 0.000 2.624 1067 Y HA 0.225 4.775 4.550 -0.000 0.000 0.354 1067 Y C -0.996 174.789 175.900 -0.191 0.000 1.051 1067 Y CA -0.143 57.805 58.100 -0.253 0.000 1.377 1067 Y CB 0.306 38.421 38.460 -0.575 0.000 1.168 1067 Y HN 0.193 nan 8.280 nan 0.000 0.525 1068 V N 5.968 125.690 119.914 -0.320 0.000 2.483 1068 V HA 0.873 4.993 4.120 -0.000 0.000 0.295 1068 V C 0.355 176.320 176.094 -0.214 0.000 1.035 1068 V CA 0.215 62.399 62.300 -0.193 0.000 0.896 1068 V CB 1.156 32.869 31.823 -0.183 0.000 0.986 1068 V HN 0.951 nan 8.190 nan 0.000 0.447 1069 G N 3.154 111.921 108.800 -0.055 0.000 2.450 1069 G HA2 0.339 4.299 3.960 -0.000 0.000 0.273 1069 G HA3 0.339 4.299 3.960 -0.000 0.000 0.273 1069 G C -1.333 173.604 174.900 0.062 0.000 1.221 1069 G CA -0.480 44.627 45.100 0.011 0.000 0.900 1069 G HN 0.591 nan 8.290 nan 0.000 0.483 1070 E N 0.216 120.494 120.200 0.129 0.000 2.167 1070 E HA 0.452 4.801 4.350 -0.000 0.000 0.284 1070 E C -0.791 175.889 176.600 0.133 0.000 1.016 1070 E CA -0.614 55.854 56.400 0.113 0.000 0.817 1070 E CB 0.933 30.756 29.700 0.205 0.000 1.080 1070 E HN 0.186 nan 8.360 nan 0.000 0.397 1071 L N 6.596 127.873 121.223 0.090 0.000 2.360 1071 L HA 0.292 4.632 4.340 -0.000 0.000 0.276 1071 L C 0.048 177.023 176.870 0.175 0.000 1.121 1071 L CA 0.387 55.309 54.840 0.137 0.000 0.845 1071 L CB 0.485 42.572 42.059 0.046 0.000 1.143 1071 L HN 0.463 nan 8.230 nan 0.000 0.452 1072 I N -0.318 120.407 120.570 0.259 0.000 2.969 1072 I HA 0.699 4.869 4.170 -0.000 0.000 0.307 1072 I C -0.031 176.297 176.117 0.352 0.000 1.149 1072 I CA -0.828 60.627 61.300 0.258 0.000 1.008 1072 I CB 2.312 40.425 38.000 0.188 0.000 1.232 1072 I HN 0.525 nan 8.210 nan 0.000 0.435 1073 S N 1.169 117.031 115.700 0.271 0.000 2.603 1073 S HA 0.107 4.577 4.470 -0.000 0.000 0.268 1073 S C 0.643 175.238 174.600 -0.008 0.000 1.317 1073 S CA 0.132 58.384 58.200 0.086 0.000 1.012 1073 S CB 1.357 64.578 63.200 0.034 0.000 0.926 1073 S HN 0.848 nan 8.310 nan 0.000 0.539 1074 D N 1.651 121.965 120.400 -0.142 0.000 2.133 1074 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 1074 D C 2.029 178.303 176.300 -0.043 0.000 0.997 1074 D CA 1.955 55.902 54.000 -0.089 0.000 0.840 1074 D CB -0.610 40.105 40.800 -0.141 0.000 0.947 1074 D HN 0.712 nan 8.370 nan 0.000 0.452 1075 A N 0.044 122.835 122.820 -0.048 0.000 1.930 1075 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 1075 A C 2.152 179.743 177.584 0.012 0.000 1.175 1075 A CA 1.866 53.892 52.037 -0.018 0.000 0.627 1075 A CB -0.644 18.345 19.000 -0.018 0.000 0.815 1075 A HN 0.261 nan 8.150 nan 0.000 0.443 1076 E N 0.459 120.678 120.200 0.031 0.000 2.072 1076 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 1076 E C 1.986 178.625 176.600 0.066 0.000 0.985 1076 E CA 1.581 58.015 56.400 0.057 0.000 0.801 1076 E CB -0.489 29.260 29.700 0.083 0.000 0.750 1076 E HN 0.442 nan 8.360 nan 0.000 0.452 1077 A N 0.905 123.762 122.820 0.063 0.000 1.908 1077 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 1077 A C 1.951 179.561 177.584 0.044 0.000 1.181 1077 A CA 1.923 53.999 52.037 0.065 0.000 0.627 1077 A CB -0.886 18.148 19.000 0.057 0.000 0.818 1077 A HN 0.304 nan 8.150 nan 0.000 0.445 1078 D N -0.296 120.118 120.400 0.023 0.000 2.126 1078 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 1078 D C 2.039 178.352 176.300 0.022 0.000 1.001 1078 D CA 2.295 56.302 54.000 0.013 0.000 0.841 1078 D CB -0.521 40.280 40.800 0.002 0.000 0.949 1078 D HN 0.523 nan 8.370 nan 0.000 0.446 1079 V N -1.717 118.216 119.914 0.031 0.000 3.573 1079 V HA 0.127 4.247 4.120 -0.000 0.000 0.270 1079 V C 0.818 176.943 176.094 0.052 0.000 1.221 1079 V CA 0.123 62.444 62.300 0.035 0.000 1.163 1079 V CB -0.401 31.441 31.823 0.032 0.000 0.847 1079 V HN -0.061 nan 8.190 nan 0.000 0.468 1080 R N 1.779 122.320 120.500 0.069 0.000 2.390 1080 R HA 0.218 4.558 4.340 -0.000 0.000 0.291 1080 R C 1.640 177.992 176.300 0.086 0.000 1.070 1080 R CA 0.456 56.615 56.100 0.099 0.000 1.014 1080 R CB 1.035 31.418 30.300 0.137 0.000 1.007 1080 R HN 0.694 nan 8.270 nan 0.000 0.466 1081 E N 1.229 121.488 120.200 0.098 0.000 2.031 1081 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 1081 E C -0.042 176.600 176.600 0.069 0.000 0.994 1081 E CA 1.001 57.448 56.400 0.078 0.000 0.800 1081 E CB 0.031 29.781 29.700 0.084 0.000 0.752 1081 E HN 0.351 nan 8.360 nan 0.000 0.447 1082 D N 1.474 121.925 120.400 0.085 0.000 2.359 1082 D HA 0.014 4.654 4.640 -0.000 0.000 0.230 1082 D C -0.517 175.828 176.300 0.076 0.000 1.118 1082 D CA -0.453 53.589 54.000 0.070 0.000 0.844 1082 D CB 1.145 41.983 40.800 0.062 0.000 1.059 1082 D HN 0.220 nan 8.370 nan 0.000 0.493 1083 D N 1.362 121.795 120.400 0.055 0.000 2.424 1083 D HA -0.076 4.564 4.640 -0.000 0.000 0.220 1083 D C 0.678 177.004 176.300 0.044 0.000 1.150 1083 D CA -0.092 53.941 54.000 0.056 0.000 0.831 1083 D CB 0.008 40.827 40.800 0.030 0.000 0.981 1083 D HN 0.213 nan 8.370 nan 0.000 0.500 1084 S N -0.632 115.064 115.700 -0.007 0.000 2.561 1084 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 1084 S C 0.603 174.957 174.600 -0.410 0.000 0.977 1084 S CA 0.047 58.144 58.200 -0.173 0.000 0.926 1084 S CB -0.665 62.354 63.200 -0.301 0.000 0.769 1084 S HN 0.290 nan 8.310 nan 0.000 0.533 1085 Y N 0.942 121.251 120.300 0.015 0.000 2.716 1085 Y HA 0.529 5.079 4.550 -0.000 0.000 0.260 1085 Y C -0.040 175.946 175.900 0.143 0.000 1.141 1085 Y CA -0.799 57.333 58.100 0.052 0.000 1.168 1085 Y CB 0.225 38.657 38.460 -0.046 0.000 1.189 1085 Y HN 0.139 nan 8.280 nan 0.000 0.549 1086 L N 0.854 122.170 121.223 0.155 0.000 2.276 1086 L HA 0.315 4.655 4.340 -0.000 0.000 0.286 1086 L C -0.963 175.905 176.870 -0.003 0.000 1.061 1086 L CA -0.417 54.494 54.840 0.119 0.000 0.807 1086 L CB 0.999 43.100 42.059 0.070 0.000 1.177 1086 L HN 0.159 nan 8.230 nan 0.000 0.429 1087 F N 2.640 122.498 119.950 -0.154 0.000 2.403 1087 F HA 0.302 4.829 4.527 -0.000 0.000 0.355 1087 F C 0.002 175.721 175.800 -0.135 0.000 1.119 1087 F CA -0.897 56.909 58.000 -0.323 0.000 1.007 1087 F CB 0.996 39.490 39.000 -0.843 0.000 1.194 1087 F HN 0.407 nan 8.300 nan 0.000 0.443 1088 D N 5.475 125.759 120.400 -0.193 0.000 2.383 1088 D HA 0.224 4.864 4.640 -0.000 0.000 0.252 1088 D C -0.178 176.182 176.300 0.101 0.000 1.166 1088 D CA 0.246 54.222 54.000 -0.041 0.000 0.879 1088 D CB 1.072 41.799 40.800 -0.121 0.000 1.164 1088 D HN 0.227 nan 8.370 nan 0.000 0.462 1097 Y N 1.929 122.202 120.300 -0.045 0.000 2.598 1097 Y HA 0.846 5.396 4.550 -0.000 0.000 0.340 1097 Y C 0.260 176.202 175.900 0.070 0.000 1.038 1097 Y CA -0.656 57.459 58.100 0.025 0.000 1.100 1097 Y CB 2.093 40.566 38.460 0.021 0.000 1.281 1097 Y HN 0.715 nan 8.280 nan 0.000 0.488 1098 C N 1.477 120.945 119.300 0.281 0.000 2.994 1098 C HA 0.644 5.104 4.460 -0.000 0.000 0.304 1098 C C -0.550 174.591 174.990 0.251 0.000 1.273 1098 C CA -1.166 57.983 59.018 0.217 0.000 1.537 1098 C CB 1.350 29.180 27.740 0.151 0.000 2.001 1098 C HN 0.586 nan 8.230 nan 0.000 0.471 1099 I N 2.064 122.784 120.570 0.251 0.000 2.339 1099 I HA 0.267 4.436 4.170 -0.000 0.000 0.290 1099 I C -0.624 175.679 176.117 0.311 0.000 0.994 1099 I CA 0.373 61.837 61.300 0.273 0.000 1.191 1099 I CB 0.860 39.045 38.000 0.308 0.000 1.343 1099 I HN 0.581 nan 8.210 nan 0.000 0.458 1100 D N 5.720 126.279 120.400 0.265 0.000 2.392 1100 D HA 0.408 5.048 4.640 -0.000 0.000 0.228 1100 D C 0.406 176.835 176.300 0.216 0.000 1.074 1100 D CA -0.374 53.777 54.000 0.252 0.000 0.838 1100 D CB 1.873 42.808 40.800 0.225 0.000 1.067 1100 D HN 0.612 nan 8.370 nan 0.000 0.511 1101 A N 4.237 127.181 122.820 0.208 0.000 2.337 1101 A HA 0.066 4.386 4.320 -0.000 0.000 0.227 1101 A C 1.878 179.297 177.584 -0.275 0.000 1.259 1101 A CA -0.055 51.969 52.037 -0.021 0.000 0.870 1101 A CB -0.104 18.806 19.000 -0.150 0.000 0.927 1101 A HN 0.459 nan 8.150 nan 0.000 0.497 1102 R N -0.276 120.087 120.500 -0.229 0.000 2.070 1102 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 1102 R C 1.124 176.997 176.300 -0.710 0.000 1.137 1102 R CA 2.398 58.132 56.100 -0.610 0.000 0.945 1102 R CB -0.710 29.282 30.300 -0.514 0.000 0.845 1102 R HN 0.545 nan 8.270 nan 0.000 0.430 1103 Y N -2.397 117.800 120.300 -0.171 0.000 2.436 1103 Y HA 0.239 4.788 4.550 -0.000 0.000 0.288 1103 Y C -0.072 175.488 175.900 -0.567 0.000 1.112 1103 Y CA 0.120 58.012 58.100 -0.345 0.000 1.220 1103 Y CB 0.299 38.553 38.460 -0.342 0.000 1.073 1103 Y HN -0.079 nan 8.280 nan 0.000 0.552 1104 Y N -0.360 119.983 120.300 0.072 0.000 2.386 1104 Y HA 0.664 5.214 4.550 -0.000 0.000 0.334 1104 Y C 0.342 176.190 175.900 -0.088 0.000 1.002 1104 Y CA -1.339 56.767 58.100 0.010 0.000 1.068 1104 Y CB 2.067 40.528 38.460 0.001 0.000 1.203 1104 Y HN -0.039 nan 8.280 nan 0.000 0.443 1105 G N 2.039 110.829 108.800 -0.017 0.000 2.559 1105 G HA2 0.386 4.346 3.960 -0.000 0.000 0.291 1105 G HA3 0.386 4.346 3.960 -0.000 0.000 0.291 1105 G C -1.623 172.988 174.900 -0.481 0.000 1.424 1105 G CA -1.047 43.893 45.100 -0.267 0.000 0.786 1105 G HN 0.565 nan 8.290 nan 0.000 0.485 1106 N N -1.254 117.085 118.700 -0.602 0.000 2.823 1106 N HA 0.374 5.114 4.740 -0.000 0.000 0.324 1106 N C 1.303 176.557 175.510 -0.427 0.000 1.336 1106 N CA -0.700 51.821 53.050 -0.881 0.000 0.861 1106 N CB 0.486 38.658 38.487 -0.525 0.000 1.157 1106 N HN 0.484 nan 8.380 nan 0.000 0.585 1107 I N 0.440 120.999 120.570 -0.018 0.000 2.423 1107 I HA -0.168 4.002 4.170 -0.000 0.000 0.254 1107 I C 1.648 177.835 176.117 0.115 0.000 1.151 1107 I CA 1.372 62.826 61.300 0.256 0.000 1.421 1107 I CB -0.748 37.425 38.000 0.289 0.000 1.079 1107 I HN 0.523 nan 8.210 nan 0.000 0.431 1108 S N 0.942 116.604 115.700 -0.064 0.000 2.442 1108 S HA -0.186 4.284 4.470 -0.000 0.000 0.236 1108 S C 1.919 176.466 174.600 -0.089 0.000 1.007 1108 S CA 1.185 59.362 58.200 -0.039 0.000 0.965 1108 S CB -0.500 62.679 63.200 -0.036 0.000 0.773 1108 S HN 0.648 nan 8.310 nan 0.000 0.504 1109 R N 0.261 120.543 120.500 -0.364 0.000 2.241 1109 R HA -0.040 4.299 4.340 -0.000 0.000 0.224 1109 R C 0.840 176.995 176.300 -0.241 0.000 1.101 1109 R CA 1.361 57.238 56.100 -0.372 0.000 0.995 1109 R CB -0.588 29.242 30.300 -0.783 0.000 0.870 1109 R HN 0.363 nan 8.270 nan 0.000 0.463 1110 F N 1.187 121.173 119.950 0.061 0.000 2.727 1110 F HA 0.360 4.887 4.527 -0.000 0.000 0.302 1110 F C 0.677 176.567 175.800 0.149 0.000 1.097 1110 F CA -0.633 57.434 58.000 0.111 0.000 1.330 1110 F CB 0.253 39.282 39.000 0.048 0.000 1.084 1110 F HN -0.145 nan 8.300 nan 0.000 0.578 1111 I N 1.308 122.066 120.570 0.314 0.000 2.436 1111 I HA 0.008 4.178 4.170 -0.000 0.000 0.289 1111 I C 0.126 176.414 176.117 0.285 0.000 1.083 1111 I CA 0.112 61.580 61.300 0.280 0.000 1.372 1111 I CB 0.040 38.186 38.000 0.244 0.000 1.408 1111 I HN 0.090 nan 8.210 nan 0.000 0.516 1112 N N 4.321 123.109 118.700 0.148 0.000 2.381 1112 N HA 0.070 4.810 4.740 -0.000 0.000 0.254 1112 N C 0.049 175.389 175.510 -0.282 0.000 1.264 1112 N CA -0.565 52.486 53.050 0.003 0.000 0.942 1112 N CB 0.411 38.891 38.487 -0.011 0.000 1.190 1112 N HN 0.545 nan 8.380 nan 0.000 0.495 1113 H N 1.423 119.961 119.070 -0.887 0.000 2.803 1113 H HA 0.207 4.763 4.556 -0.000 0.000 0.330 1113 H C -1.084 174.040 175.328 -0.341 0.000 1.057 1113 H CA 0.191 55.627 56.048 -1.020 0.000 1.458 1113 H CB 0.375 29.431 29.762 -1.178 0.000 1.470 1113 H HN 0.317 nan 8.280 nan 0.000 0.560 1114 L N 5.340 126.070 121.223 -0.823 0.000 2.385 1114 L HA 0.161 4.501 4.340 -0.000 0.000 0.273 1114 L C 1.114 177.584 176.870 -0.667 0.000 0.990 1114 L CA -0.914 53.615 54.840 -0.518 0.000 0.821 1114 L CB 1.944 43.870 42.059 -0.221 0.000 1.279 1114 L HN 0.685 nan 8.230 nan 0.000 0.412 1115 C N -0.060 119.059 119.300 -0.301 0.000 2.432 1115 C HA -0.068 4.392 4.460 -0.000 0.000 0.282 1115 C C 1.058 176.007 174.990 -0.067 0.000 1.388 1115 C CA 0.488 59.460 59.018 -0.077 0.000 1.777 1115 C CB -0.753 26.994 27.740 0.011 0.000 1.882 1115 C HN 0.758 nan 8.230 nan 0.000 0.520 1116 D N 0.820 121.174 120.400 -0.078 0.000 2.590 1116 D HA 0.250 4.890 4.640 -0.000 0.000 0.280 1116 D C -2.155 174.124 176.300 -0.035 0.000 1.197 1116 D CA -1.627 52.350 54.000 -0.038 0.000 0.967 1116 D CB 0.450 41.235 40.800 -0.025 0.000 0.987 1116 D HN 0.293 nan 8.370 nan 0.000 0.508 1117 P HA 0.215 nan 4.420 nan 0.000 0.276 1117 P C -0.083 177.246 177.300 0.050 0.000 1.244 1117 P CA -0.319 62.782 63.100 0.002 0.000 0.801 1117 P CB 1.073 32.799 31.700 0.043 0.000 1.006 1118 N N 0.509 119.247 118.700 0.063 0.000 2.159 1118 N HA 0.146 4.886 4.740 -0.000 0.000 0.217 1118 N C 0.338 175.910 175.510 0.103 0.000 1.223 1118 N CA -0.251 52.842 53.050 0.072 0.000 0.896 1118 N CB -0.102 38.413 38.487 0.047 0.000 1.064 1118 N HN 0.466 nan 8.380 nan 0.000 0.518 1119 I N -2.126 118.527 120.570 0.138 0.000 2.828 1119 I HA 0.693 4.863 4.170 -0.000 0.000 0.302 1119 I C -1.164 175.130 176.117 0.295 0.000 1.101 1119 I CA -1.671 59.743 61.300 0.190 0.000 1.031 1119 I CB 2.422 40.481 38.000 0.100 0.000 1.231 1119 I HN -0.101 nan 8.210 nan 0.000 0.427 1120 I N 1.244 122.031 120.570 0.362 0.000 2.545 1120 I HA 0.692 4.862 4.170 -0.000 0.000 0.292 1120 I C -2.819 173.556 176.117 0.430 0.000 1.040 1120 I CA -2.244 59.285 61.300 0.383 0.000 1.068 1120 I CB 2.086 40.265 38.000 0.298 0.000 1.251 1120 I HN 0.327 nan 8.210 nan 0.000 0.424 1121 P HA 0.294 nan 4.420 nan 0.000 0.279 1121 P C -0.846 176.504 177.300 0.084 0.000 1.239 1121 P CA -0.295 62.799 63.100 -0.010 0.000 0.789 1121 P CB 1.982 33.629 31.700 -0.087 0.000 0.933 1122 V N 4.480 124.417 119.914 0.039 0.000 2.709 1122 V HA 0.374 4.494 4.120 -0.000 0.000 0.308 1122 V C 0.554 176.635 176.094 -0.021 0.000 1.062 1122 V CA -0.870 61.494 62.300 0.107 0.000 0.901 1122 V CB 2.087 34.052 31.823 0.236 0.000 1.003 1122 V HN 0.449 nan 8.190 nan 0.000 0.425 1123 R N 2.544 123.019 120.500 -0.041 0.000 2.298 1123 R HA 0.683 5.023 4.340 -0.000 0.000 0.310 1123 R C -1.085 175.051 176.300 -0.272 0.000 1.068 1123 R CA -0.247 55.743 56.100 -0.182 0.000 0.957 1123 R CB 1.384 31.613 30.300 -0.119 0.000 1.003 1123 R HN 0.512 nan 8.270 nan 0.000 0.454 1124 V N 4.281 123.899 119.914 -0.492 0.000 2.789 1124 V HA 0.485 4.605 4.120 -0.000 0.000 0.311 1124 V C -0.937 174.651 176.094 -0.844 0.000 1.073 1124 V CA -0.859 61.173 62.300 -0.447 0.000 0.921 1124 V CB 1.913 33.628 31.823 -0.180 0.000 1.009 1124 V HN 0.517 nan 8.190 nan 0.000 0.426 1125 F N 3.189 122.940 119.950 -0.332 0.000 2.507 1125 F HA 0.711 5.238 4.527 -0.000 0.000 0.325 1125 F C 0.536 176.228 175.800 -0.179 0.000 1.116 1125 F CA -0.396 57.404 58.000 -0.332 0.000 0.930 1125 F CB 2.030 40.739 39.000 -0.485 0.000 1.146 1125 F HN 0.397 nan 8.300 nan 0.000 0.447 1126 M N 0.954 120.526 119.600 -0.046 0.000 3.130 1126 M HA 0.182 4.662 4.480 -0.000 0.000 0.164 1126 M C 0.727 177.032 176.300 0.009 0.000 1.938 1126 M CA -0.057 55.235 55.300 -0.014 0.000 1.581 1126 M CB -0.110 32.451 32.600 -0.066 0.000 1.028 1126 M HN 0.401 nan 8.290 nan 0.000 0.599 1127 L N 0.409 121.612 121.223 -0.033 0.000 2.492 1127 L HA 0.059 4.399 4.340 -0.000 0.000 0.223 1127 L C 0.366 177.303 176.870 0.112 0.000 1.132 1127 L CA 1.173 56.035 54.840 0.037 0.000 0.850 1127 L CB -1.546 40.539 42.059 0.044 0.000 0.966 1127 L HN 0.473 nan 8.230 nan 0.000 0.454 1128 H N -3.891 115.260 119.070 0.136 0.000 2.985 1128 H HA 0.588 5.144 4.556 -0.000 0.000 0.360 1128 H C -0.534 174.948 175.328 0.257 0.000 1.221 1128 H CA -0.894 55.250 56.048 0.160 0.000 1.121 1128 H CB 0.650 30.484 29.762 0.120 0.000 1.854 1128 H HN -0.038 nan 8.280 nan 0.000 0.551 1129 Q N 0.372 120.403 119.800 0.384 0.000 2.158 1129 Q HA 0.139 4.479 4.340 -0.000 0.000 0.306 1129 Q C -0.867 175.259 176.000 0.211 0.000 0.878 1129 Q CA -0.426 55.509 55.803 0.220 0.000 1.136 1129 Q CB 0.764 29.612 28.738 0.183 0.000 1.253 1129 Q HN 0.540 nan 8.270 nan 0.000 0.441 1130 D N 1.168 121.907 120.400 0.566 0.000 2.344 1130 D HA 0.037 4.677 4.640 -0.000 0.000 0.253 1130 D C 0.844 177.393 176.300 0.415 0.000 1.255 1130 D CA 0.060 54.292 54.000 0.388 0.000 0.894 1130 D CB 0.823 41.814 40.800 0.318 0.000 1.067 1130 D HN 0.351 nan 8.370 nan 0.000 0.492 1131 L N 3.550 124.870 121.223 0.162 0.000 2.353 1131 L HA -0.106 4.234 4.340 -0.000 0.000 0.220 1131 L C 2.297 179.299 176.870 0.220 0.000 1.133 1131 L CA 0.616 55.560 54.840 0.173 0.000 0.798 1131 L CB -0.180 41.905 42.059 0.043 0.000 0.922 1131 L HN 0.284 nan 8.230 nan 0.000 0.445 1132 R N -0.267 120.262 120.500 0.050 0.000 2.189 1132 R HA -0.070 4.270 4.340 -0.000 0.000 0.223 1132 R C 0.064 176.096 176.300 -0.447 0.000 1.092 1132 R CA 0.943 56.879 56.100 -0.273 0.000 0.989 1132 R CB 0.006 29.922 30.300 -0.641 0.000 0.876 1132 R HN 0.178 nan 8.270 nan 0.000 0.457 1133 F N 1.111 121.193 119.950 0.220 0.000 2.542 1133 F HA 0.309 4.836 4.527 -0.000 0.000 0.323 1133 F C -2.141 173.780 175.800 0.203 0.000 1.411 1133 F CA -3.098 55.001 58.000 0.166 0.000 1.124 1133 F CB 0.768 39.797 39.000 0.048 0.000 1.331 1133 F HN -0.195 nan 8.300 nan 0.000 0.560 1134 P HA 0.133 nan 4.420 nan 0.000 0.269 1134 P C -0.209 176.930 177.300 -0.268 0.000 1.215 1134 P CA -0.127 62.706 63.100 -0.445 0.000 0.780 1134 P CB 1.098 32.597 31.700 -0.335 0.000 0.898 1135 R N 1.508 121.754 120.500 -0.423 0.000 2.536 1135 R HA 0.528 4.868 4.340 -0.000 0.000 0.279 1135 R C -0.082 176.029 176.300 -0.315 0.000 1.001 1135 R CA -0.915 55.025 56.100 -0.267 0.000 1.027 1135 R CB 0.820 30.984 30.300 -0.226 0.000 1.096 1135 R HN 0.421 nan 8.270 nan 0.000 0.502 1136 I N 2.300 122.670 120.570 -0.333 0.000 2.328 1136 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 1136 I C -0.002 175.825 176.117 -0.484 0.000 1.012 1136 I CA -0.507 60.491 61.300 -0.503 0.000 1.195 1136 I CB 0.990 38.445 38.000 -0.908 0.000 1.350 1136 I HN 0.638 nan 8.210 nan 0.000 0.464 1137 A N 7.069 129.695 122.820 -0.324 0.000 2.304 1137 A HA 0.753 5.073 4.320 -0.000 0.000 0.323 1137 A C -0.939 176.514 177.584 -0.218 0.000 1.195 1137 A CA -0.382 51.575 52.037 -0.134 0.000 0.826 1137 A CB 0.430 19.482 19.000 0.086 0.000 1.184 1137 A HN 0.408 nan 8.150 nan 0.000 0.496 1138 F N 1.760 121.660 119.950 -0.084 0.000 2.405 1138 F HA 0.567 5.094 4.527 -0.000 0.000 0.355 1138 F C -0.304 175.357 175.800 -0.232 0.000 1.121 1138 F CA -0.216 57.722 58.000 -0.104 0.000 1.112 1138 F CB 0.867 39.767 39.000 -0.166 0.000 1.126 1138 F HN 0.434 nan 8.300 nan 0.000 0.481 1139 F N 0.676 120.755 119.950 0.215 0.000 2.522 1139 F HA 0.426 4.953 4.527 -0.000 0.000 0.324 1139 F C 0.315 176.176 175.800 0.103 0.000 1.077 1139 F CA -1.171 56.906 58.000 0.129 0.000 0.944 1139 F CB 1.705 40.741 39.000 0.059 0.000 1.175 1139 F HN 0.383 nan 8.300 nan 0.000 0.468 1140 S N -0.049 115.796 115.700 0.242 0.000 2.549 1140 S HA 0.084 4.554 4.470 -0.000 0.000 0.286 1140 S C 0.794 175.495 174.600 0.169 0.000 1.314 1140 S CA -0.115 58.182 58.200 0.162 0.000 1.062 1140 S CB 1.018 64.282 63.200 0.108 0.000 0.865 1140 S HN 0.767 nan 8.310 nan 0.000 0.498 1141 S N 2.115 117.902 115.700 0.144 0.000 2.524 1141 S HA 0.193 4.663 4.470 -0.000 0.000 0.216 1141 S C 0.513 175.171 174.600 0.098 0.000 0.987 1141 S CA -0.467 57.811 58.200 0.129 0.000 0.909 1141 S CB -0.434 62.849 63.200 0.137 0.000 0.781 1141 S HN 1.012 nan 8.310 nan 0.000 0.521 1142 R N -0.541 120.010 120.500 0.085 0.000 2.766 1142 R HA 0.511 4.851 4.340 -0.000 0.000 0.270 1142 R C -2.200 174.136 176.300 0.060 0.000 1.035 1142 R CA -0.982 55.158 56.100 0.067 0.000 0.911 1142 R CB -0.165 30.168 30.300 0.055 0.000 1.243 1142 R HN -0.140 nan 8.270 nan 0.000 0.460 1143 D N 0.909 121.338 120.400 0.049 0.000 2.458 1143 D HA 0.215 4.855 4.640 -0.000 0.000 0.243 1143 D C -0.189 176.130 176.300 0.032 0.000 1.146 1143 D CA 0.491 54.515 54.000 0.041 0.000 0.877 1143 D CB 0.619 41.439 40.800 0.034 0.000 1.176 1143 D HN 0.309 nan 8.370 nan 0.000 0.461 1144 I N 2.535 123.121 120.570 0.027 0.000 2.406 1144 I HA 0.258 4.427 4.170 -0.000 0.000 0.290 1144 I C 0.743 176.865 176.117 0.007 0.000 0.999 1144 I CA -0.815 60.496 61.300 0.017 0.000 1.124 1144 I CB 1.456 39.466 38.000 0.016 0.000 1.289 1144 I HN -0.016 nan 8.210 nan 0.000 0.441 1145 R N 3.206 123.706 120.500 0.001 0.000 2.500 1145 R HA 0.356 4.696 4.340 -0.000 0.000 0.275 1145 R C -0.270 176.019 176.300 -0.019 0.000 1.051 1145 R CA -0.646 55.450 56.100 -0.007 0.000 1.088 1145 R CB 0.783 31.078 30.300 -0.007 0.000 1.063 1145 R HN 0.502 nan 8.270 nan 0.000 0.511 1146 T N 1.273 115.814 114.554 -0.021 0.000 2.905 1146 T HA 0.098 4.448 4.350 -0.000 0.000 0.299 1146 T C 1.339 176.008 174.700 -0.051 0.000 1.024 1146 T CA 1.235 63.315 62.100 -0.034 0.000 1.151 1146 T CB 0.540 69.390 68.868 -0.029 0.000 0.987 1146 T HN 0.904 nan 8.240 nan 0.000 0.535 1147 G N 2.641 111.394 108.800 -0.078 0.000 2.253 1147 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 1147 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 1147 G C 0.025 174.845 174.900 -0.132 0.000 0.998 1147 G CA 0.220 45.246 45.100 -0.122 0.000 0.621 1147 G HN 0.827 nan 8.290 nan 0.000 0.524 1148 E N 1.252 121.406 120.200 -0.077 0.000 2.344 1148 E HA 0.380 4.730 4.350 -0.000 0.000 0.270 1148 E C 0.445 177.023 176.600 -0.036 0.000 1.021 1148 E CA -0.306 56.066 56.400 -0.046 0.000 0.887 1148 E CB 0.305 29.994 29.700 -0.019 0.000 0.997 1148 E HN 0.442 nan 8.360 nan 0.000 0.429 1149 E N 3.677 123.881 120.200 0.007 0.000 2.384 1149 E HA 0.036 4.386 4.350 -0.000 0.000 0.266 1149 E C -0.856 175.784 176.600 0.067 0.000 1.012 1149 E CA -0.642 55.813 56.400 0.091 0.000 0.901 1149 E CB 0.524 30.334 29.700 0.184 0.000 0.967 1149 E HN 0.302 nan 8.360 nan 0.000 0.435 1150 L N 3.494 124.766 121.223 0.081 0.000 2.349 1150 L HA 0.514 4.854 4.340 -0.000 0.000 0.275 1150 L C 0.585 177.488 176.870 0.055 0.000 1.115 1150 L CA 0.569 55.438 54.840 0.049 0.000 0.820 1150 L CB 1.506 43.582 42.059 0.027 0.000 1.135 1150 L HN 0.637 nan 8.230 nan 0.000 0.445 1151 G N 2.202 111.026 108.800 0.040 0.000 2.742 1151 G HA2 0.590 4.550 3.960 -0.000 0.000 0.296 1151 G HA3 0.590 4.550 3.960 -0.000 0.000 0.296 1151 G C -1.583 173.379 174.900 0.104 0.000 1.436 1151 G CA -0.592 44.526 45.100 0.029 0.000 0.928 1151 G HN 0.420 nan 8.290 nan 0.000 0.520 1152 F N -0.221 119.717 119.950 -0.020 0.000 2.575 1152 F HA 0.779 5.306 4.527 -0.000 0.000 0.330 1152 F C -0.505 175.352 175.800 0.095 0.000 1.056 1152 F CA -1.487 56.561 58.000 0.080 0.000 0.964 1152 F CB 1.938 41.056 39.000 0.197 0.000 1.258 1152 F HN 0.353 nan 8.300 nan 0.000 0.484 1153 D N 1.366 121.916 120.400 0.250 0.000 2.344 1153 D HA 0.086 4.725 4.640 -0.000 0.000 0.253 1153 D C 0.499 177.068 176.300 0.447 0.000 1.255 1153 D CA -0.002 54.139 54.000 0.235 0.000 0.894 1153 D CB 0.089 41.049 40.800 0.267 0.000 1.067 1153 D HN 0.494 nan 8.370 nan 0.000 0.492 1154 Y N 3.040 123.469 120.300 0.216 0.000 2.483 1154 Y HA 0.123 4.672 4.550 -0.000 0.000 0.291 1154 Y C 1.772 177.684 175.900 0.021 0.000 1.143 1154 Y CA 0.748 58.768 58.100 -0.133 0.000 1.289 1154 Y CB -0.682 37.334 38.460 -0.739 0.000 0.983 1154 Y HN 0.627 nan 8.280 nan 0.000 0.556 1155 G N -0.086 108.939 108.800 0.375 0.000 2.675 1155 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 1155 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 1155 G C 0.023 175.116 174.900 0.321 0.000 1.215 1155 G CA -0.319 44.959 45.100 0.297 0.000 0.777 1155 G HN 0.098 nan 8.290 nan 0.000 0.638 1156 D N 0.179 120.747 120.400 0.280 0.000 2.178 1156 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 1156 D C 2.541 178.960 176.300 0.199 0.000 0.980 1156 D CA 0.876 55.044 54.000 0.280 0.000 0.842 1156 D CB 0.119 41.056 40.800 0.228 0.000 0.948 1156 D HN 0.340 nan 8.370 nan 0.000 0.472 1157 R N -0.069 120.515 120.500 0.140 0.000 2.090 1157 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 1157 R C 2.191 178.505 176.300 0.023 0.000 1.110 1157 R CA 0.177 56.318 56.100 0.067 0.000 0.973 1157 R CB -1.066 29.259 30.300 0.042 0.000 0.869 1157 R HN 0.298 nan 8.270 nan 0.000 0.440 1158 F N -0.084 119.799 119.950 -0.113 0.000 2.069 1158 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 1158 F C 0.682 176.258 175.800 -0.373 0.000 1.113 1158 F CA 0.955 58.799 58.000 -0.260 0.000 1.214 1158 F CB -0.211 38.598 39.000 -0.318 0.000 0.978 1158 F HN -0.073 nan 8.300 nan 0.000 0.474 1167 T N -1.052 113.739 114.554 0.395 0.000 2.926 1167 T HA 0.550 4.900 4.350 -0.000 0.000 0.289 1167 T C -0.722 174.230 174.700 0.421 0.000 1.054 1167 T CA -0.957 61.349 62.100 0.344 0.000 1.015 1167 T CB 1.463 70.409 68.868 0.130 0.000 1.167 1167 T HN 1.169 nan 8.240 nan 0.000 0.526 1168 C N 1.938 121.298 119.300 0.100 0.000 2.648 1168 C HA 0.281 4.741 4.460 -0.000 0.000 0.419 1168 C C 1.100 176.139 174.990 0.081 0.000 1.352 1168 C CA -0.083 58.964 59.018 0.047 0.000 1.816 1168 C CB -0.731 26.795 27.740 -0.356 0.000 2.598 1168 C HN 0.840 nan 8.230 nan 0.000 0.598 1169 Q N 3.730 123.604 119.800 0.122 0.000 2.155 1169 Q HA 0.074 4.414 4.340 -0.000 0.000 0.220 1169 Q C 1.684 177.708 176.000 0.040 0.000 0.819 1169 Q CA 0.164 56.006 55.803 0.064 0.000 1.032 1169 Q CB -0.189 28.584 28.738 0.059 0.000 1.151 1169 Q HN 1.051 nan 8.270 nan 0.000 0.487 1170 C N -0.898 118.428 119.300 0.043 0.000 2.419 1170 C HA 0.126 4.586 4.460 -0.000 0.000 0.281 1170 C C 1.799 176.792 174.990 0.004 0.000 1.336 1170 C CA 0.848 59.879 59.018 0.022 0.000 1.770 1170 C CB -1.072 26.677 27.740 0.015 0.000 1.929 1170 C HN 0.679 nan 8.230 nan 0.000 0.509 1171 G N 0.452 109.249 108.800 -0.004 0.000 2.162 1171 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 1171 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 1171 G C 0.293 175.183 174.900 -0.016 0.000 0.976 1171 G CA 0.737 45.832 45.100 -0.009 0.000 0.655 1171 G HN 1.123 nan 8.290 nan 0.000 0.533 1172 S N -0.760 114.926 115.700 -0.023 0.000 2.593 1172 S HA 0.410 4.879 4.470 -0.000 0.000 0.269 1172 S C 1.485 176.065 174.600 -0.033 0.000 1.334 1172 S CA 0.705 58.889 58.200 -0.027 0.000 1.015 1172 S CB 1.202 64.383 63.200 -0.032 0.000 0.912 1172 S HN 0.355 nan 8.310 nan 0.000 0.541 1173 E N 1.856 122.039 120.200 -0.029 0.000 2.153 1173 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 1173 E C 1.285 177.860 176.600 -0.043 0.000 0.988 1173 E CA 1.475 57.856 56.400 -0.032 0.000 0.811 1173 E CB 0.074 29.760 29.700 -0.024 0.000 0.746 1173 E HN 0.592 nan 8.360 nan 0.000 0.466 1174 K N -0.605 119.768 120.400 -0.044 0.000 2.444 1174 K HA 0.097 4.416 4.320 -0.000 0.000 0.193 1174 K C 0.133 176.683 176.600 -0.084 0.000 1.024 1174 K CA -0.182 56.072 56.287 -0.055 0.000 1.077 1174 K CB -0.054 32.422 32.500 -0.040 0.000 0.833 1174 K HN 0.127 nan 8.250 nan 0.000 0.517 1175 C N 2.276 121.524 119.300 -0.086 0.000 2.523 1175 C HA -0.011 4.449 4.460 -0.000 0.000 0.406 1175 C C 1.034 175.902 174.990 -0.203 0.000 1.449 1175 C CA 0.459 59.404 59.018 -0.122 0.000 1.588 1175 C CB -0.484 27.197 27.740 -0.099 0.000 2.514 1175 C HN 0.445 nan 8.230 nan 0.000 0.606 1176 K N 2.700 122.891 120.400 -0.348 0.000 2.402 1176 K HA 0.200 4.520 4.320 -0.000 0.000 0.204 1176 K C 0.722 176.834 176.600 -0.813 0.000 1.056 1176 K CA 0.133 56.092 56.287 -0.546 0.000 1.069 1176 K CB 0.185 32.314 32.500 -0.620 0.000 0.888 1176 K HN 0.771 nan 8.250 nan 0.000 0.546 1177 H N -0.951 117.864 119.070 -0.424 0.000 3.052 1177 H HA 0.136 4.692 4.556 -0.000 0.000 0.257 1177 H C 0.110 175.144 175.328 -0.490 0.000 1.193 1177 H CA -0.173 55.481 56.048 -0.657 0.000 1.072 1177 H CB 0.629 29.428 29.762 -1.605 0.000 1.685 1177 H HN 0.061 nan 8.280 nan 0.000 0.630 1178 S N 0.184 115.753 115.700 -0.218 0.000 2.600 1178 S HA 0.346 4.816 4.470 -0.000 0.000 0.265 1178 S C 1.775 176.335 174.600 -0.067 0.000 1.325 1178 S CA -0.001 58.132 58.200 -0.112 0.000 1.002 1178 S CB 1.804 64.956 63.200 -0.081 0.000 0.921 1178 S HN 0.266 nan 8.310 nan 0.000 0.554 1179 A N 0.664 123.471 122.820 -0.021 0.000 1.917 1179 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 1179 A C 2.153 179.722 177.584 -0.025 0.000 1.182 1179 A CA 1.888 53.920 52.037 -0.009 0.000 0.633 1179 A CB -1.263 17.743 19.000 0.010 0.000 0.819 1179 A HN 1.026 nan 8.150 nan 0.000 0.448 1180 E N 0.259 120.440 120.200 -0.031 0.000 2.012 1180 E HA -0.043 4.307 4.350 -0.000 0.000 0.197 1180 E C 1.359 177.928 176.600 -0.050 0.000 1.007 1180 E CA 0.747 57.125 56.400 -0.036 0.000 0.816 1180 E CB -0.312 29.366 29.700 -0.036 0.000 0.762 1180 E HN 0.596 nan 8.360 nan 0.000 0.451 1181 A N 0.000 122.776 122.820 -0.073 0.000 2.254 1181 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1181 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 1181 A CB 0.000 18.910 19.000 -0.150 0.000 0.831 1181 A HN 0.000 nan 8.150 nan 0.000 0.486