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 3k5k_1_A DATA FIRST_RESID 917 DATA SEQUENCE RTEKIICRDV ARGYENVPIP CVNGVDGEPC PEDYKYISEN CETSTMNIDR DATA SEQUENCE NITHLQHCTC VDDCSSSNCL CGQLSIRCWY DKDGRLLQEF NKIEPPLIFE DATA SEQUENCE CNQACSCWRN CKNRVVQSGI KVRLQLYRTA KMGWGVRALQ TIPQGTFICE DATA SEQUENCE YVGELISDAE ADVREDDSYL FDLDNKXXEV YCIDARYYGN ISRFINHLCD DATA SEQUENCE PNIIPVRVFM LHQDLRFPRI AFFSSRDIRT GEELGFDYGD RFWDIKSKYF DATA SEQUENCE TCQCGSEKCK HSAEAIALEQ SRLA 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 917 R HA 0.000 nan 4.340 nan 0.000 0.208 917 R C 0.000 176.304 176.300 0.006 0.000 0.893 917 R CA 0.000 56.102 56.100 0.003 0.000 0.921 917 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 918 T N 0.062 114.622 114.554 0.010 0.000 2.899 918 T HA 0.352 4.701 4.350 -0.003 0.000 0.284 918 T C -0.082 174.630 174.700 0.020 0.000 1.004 918 T CA -0.777 61.331 62.100 0.013 0.000 1.043 918 T CB 1.367 70.242 68.868 0.013 0.000 1.013 918 T HN 0.599 nan 8.240 nan 0.000 0.518 919 E N 0.623 120.837 120.200 0.023 0.000 2.223 919 E HA 0.454 4.802 4.350 -0.003 0.000 0.282 919 E C -0.199 176.423 176.600 0.036 0.000 1.046 919 E CA -0.617 55.804 56.400 0.036 0.000 0.857 919 E CB 0.213 29.934 29.700 0.036 0.000 1.055 919 E HN 0.798 nan 8.360 nan 0.000 0.409 920 K N 4.647 125.076 120.400 0.048 0.000 2.164 920 K HA 0.393 4.711 4.320 -0.003 0.000 0.258 920 K C -0.316 176.316 176.600 0.053 0.000 0.951 920 K CA -0.576 55.737 56.287 0.044 0.000 0.844 920 K CB 0.849 33.376 32.500 0.045 0.000 1.099 920 K HN 0.567 nan 8.250 nan 0.000 0.435 921 I N 3.494 124.086 120.570 0.036 0.000 2.322 921 I HA 0.210 4.379 4.170 -0.003 0.000 0.292 921 I C 0.700 176.831 176.117 0.024 0.000 1.060 921 I CA -0.101 61.217 61.300 0.030 0.000 1.309 921 I CB 0.735 38.744 38.000 0.014 0.000 1.415 921 I HN 0.679 nan 8.210 nan 0.000 0.492 922 I N 4.691 125.276 120.570 0.026 0.000 3.462 922 I HA 0.068 4.236 4.170 -0.003 0.000 0.290 922 I C 0.647 176.751 176.117 -0.021 0.000 1.236 922 I CA 0.603 61.911 61.300 0.014 0.000 1.418 922 I CB 0.469 38.492 38.000 0.037 0.000 1.102 922 I HN 0.517 nan 8.210 nan 0.000 0.441 923 C N 1.766 121.043 119.300 -0.038 0.000 2.551 923 C HA 0.294 4.752 4.460 -0.003 0.000 0.332 923 C C 1.750 176.711 174.990 -0.049 0.000 1.139 923 C CA -0.832 58.152 59.018 -0.056 0.000 1.328 923 C CB 1.240 28.925 27.740 -0.092 0.000 1.903 923 C HN 0.537 nan 8.230 nan 0.000 0.459 924 R N 2.121 122.595 120.500 -0.043 0.000 2.148 924 R HA 0.072 4.410 4.340 -0.003 0.000 0.227 924 R C -0.414 175.855 176.300 -0.052 0.000 1.103 924 R CA 1.367 57.444 56.100 -0.039 0.000 0.983 924 R CB 0.077 30.357 30.300 -0.033 0.000 0.874 924 R HN 0.641 nan 8.270 nan 0.000 0.451 925 D N 0.215 120.573 120.400 -0.071 0.000 2.333 925 D HA -0.007 4.631 4.640 -0.003 0.000 0.225 925 D C 0.707 176.924 176.300 -0.138 0.000 1.345 925 D CA -0.394 53.549 54.000 -0.095 0.000 0.971 925 D CB 2.015 42.764 40.800 -0.086 0.000 1.451 925 D HN -0.073 nan 8.370 nan 0.000 0.561 926 V N 2.117 121.935 119.914 -0.160 0.000 2.720 926 V HA 0.079 4.197 4.120 -0.003 0.000 0.256 926 V C 1.664 177.473 176.094 -0.476 0.000 1.082 926 V CA 1.809 63.995 62.300 -0.189 0.000 1.101 926 V CB -0.628 31.160 31.823 -0.058 0.000 0.693 926 V HN 0.490 nan 8.190 nan 0.000 0.479 927 A N -0.302 122.141 122.820 -0.628 0.000 2.251 927 A HA 0.268 4.586 4.320 -0.003 0.000 0.209 927 A C 1.408 178.815 177.584 -0.295 0.000 1.187 927 A CA 0.242 51.683 52.037 -0.993 0.000 0.823 927 A CB -0.465 18.144 19.000 -0.652 0.000 0.846 927 A HN 0.634 nan 8.150 nan 0.000 0.486 928 R N -1.913 118.488 120.500 -0.165 0.000 3.516 928 R HA -0.236 4.102 4.340 -0.003 0.000 0.271 928 R C 1.011 177.317 176.300 0.010 0.000 1.098 928 R CA 0.470 56.557 56.100 -0.022 0.000 0.732 928 R CB -2.530 27.808 30.300 0.063 0.000 1.152 928 R HN 1.534 nan 8.270 nan 0.000 0.455 929 G N -1.680 107.096 108.800 -0.041 0.000 2.159 929 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.256 929 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.256 929 G C 0.357 175.202 174.900 -0.091 0.000 0.977 929 G CA 0.482 45.534 45.100 -0.080 0.000 0.652 929 G HN 0.481 nan 8.290 nan 0.000 0.531 930 Y N 1.054 121.322 120.300 -0.053 0.000 2.519 930 Y HA 0.225 4.774 4.550 -0.003 0.000 0.287 930 Y C 1.763 177.682 175.900 0.032 0.000 1.128 930 Y CA 1.085 59.189 58.100 0.006 0.000 1.282 930 Y CB 0.366 38.862 38.460 0.061 0.000 1.027 930 Y HN 0.299 nan 8.280 nan 0.000 0.551 931 E N -0.403 119.882 120.200 0.141 0.000 2.267 931 E HA 0.111 4.459 4.350 -0.003 0.000 0.258 931 E C 0.379 177.011 176.600 0.055 0.000 1.074 931 E CA -0.348 56.119 56.400 0.111 0.000 0.915 931 E CB 0.446 30.210 29.700 0.107 0.000 1.186 931 E HN 0.136 nan 8.360 nan 0.000 0.439 932 N N -0.305 118.428 118.700 0.054 0.000 2.309 932 N HA -0.056 4.682 4.740 -0.003 0.000 0.182 932 N C 0.664 176.183 175.510 0.016 0.000 1.018 932 N CA 0.787 53.856 53.050 0.031 0.000 0.876 932 N CB 0.110 38.621 38.487 0.040 0.000 0.972 932 N HN 0.322 nan 8.380 nan 0.000 0.434 933 V N -1.846 118.078 119.914 0.017 0.000 2.914 933 V HA 0.629 4.748 4.120 -0.003 0.000 0.314 933 V C -2.660 173.430 176.094 -0.007 0.000 1.084 933 V CA -2.372 59.930 62.300 0.003 0.000 0.963 933 V CB 1.934 33.760 31.823 0.005 0.000 1.025 933 V HN -0.174 nan 8.190 nan 0.000 0.432 934 P HA 0.490 nan 4.420 nan 0.000 0.274 934 P C -0.733 176.550 177.300 -0.027 0.000 1.231 934 P CA -0.109 62.971 63.100 -0.033 0.000 0.790 934 P CB 0.822 32.502 31.700 -0.034 0.000 0.951 935 I N 2.927 123.471 120.570 -0.043 0.000 2.502 935 I HA 0.242 4.410 4.170 -0.003 0.000 0.276 935 I C -2.186 173.907 176.117 -0.040 0.000 1.057 935 I CA -2.523 58.763 61.300 -0.024 0.000 1.163 935 I CB 1.684 39.686 38.000 0.003 0.000 1.288 935 I HN 0.125 nan 8.210 nan 0.000 0.479 936 P HA 0.028 nan 4.420 nan 0.000 0.272 936 P C -0.658 176.623 177.300 -0.031 0.000 1.230 936 P CA -0.301 62.779 63.100 -0.032 0.000 0.788 936 P CB 1.534 33.224 31.700 -0.015 0.000 0.949 937 C N 3.286 122.559 119.300 -0.046 0.000 2.369 937 C HA 0.688 5.146 4.460 -0.003 0.000 0.322 937 C C -0.156 174.855 174.990 0.035 0.000 1.258 937 C CA -0.273 58.715 59.018 -0.051 0.000 1.487 937 C CB -0.181 27.437 27.740 -0.203 0.000 2.165 937 C HN 0.506 nan 8.230 nan 0.000 0.483 938 V N 4.329 124.325 119.914 0.138 0.000 3.001 938 V HA 0.751 4.870 4.120 -0.003 0.000 0.314 938 V C -0.985 175.277 176.094 0.280 0.000 1.099 938 V CA -0.479 61.922 62.300 0.168 0.000 0.989 938 V CB 2.074 33.970 31.823 0.123 0.000 1.040 938 V HN 0.888 nan 8.190 nan 0.000 0.434 939 N N 1.523 120.343 118.700 0.200 0.000 2.500 939 N HA 0.571 5.310 4.740 -0.003 0.000 0.291 939 N C 0.098 175.652 175.510 0.074 0.000 1.092 939 N CA 0.263 53.399 53.050 0.144 0.000 0.890 939 N CB 2.104 40.689 38.487 0.162 0.000 1.466 939 N HN 1.159 nan 8.380 nan 0.000 0.507 940 G N 1.122 109.953 108.800 0.052 0.000 3.519 940 G HA2 0.226 4.184 3.960 -0.003 0.000 0.269 940 G HA3 0.226 4.184 3.960 -0.003 0.000 0.269 940 G C 0.612 175.512 174.900 0.001 0.000 1.028 940 G CA 0.019 45.138 45.100 0.032 0.000 0.809 940 G HN 0.405 nan 8.290 nan 0.000 0.521 941 V N 0.356 120.249 119.914 -0.036 0.000 2.911 941 V HA 0.222 4.341 4.120 -0.003 0.000 0.237 941 V C 0.744 176.795 176.094 -0.072 0.000 1.156 941 V CA 1.386 63.647 62.300 -0.066 0.000 1.180 941 V CB 0.782 32.532 31.823 -0.121 0.000 0.932 941 V HN 0.509 nan 8.190 nan 0.000 0.483 942 D N -1.667 118.680 120.400 -0.089 0.000 2.895 942 D HA 0.380 5.018 4.640 -0.003 0.000 0.320 942 D C 0.803 177.079 176.300 -0.040 0.000 1.249 942 D CA 0.288 54.245 54.000 -0.072 0.000 0.997 942 D CB 0.805 41.541 40.800 -0.107 0.000 1.430 942 D HN 0.010 nan 8.370 nan 0.000 0.558 943 G N -1.203 107.584 108.800 -0.021 0.000 3.189 943 G HA2 0.060 4.018 3.960 -0.003 0.000 0.225 943 G HA3 0.060 4.018 3.960 -0.003 0.000 0.225 943 G C -0.006 174.923 174.900 0.048 0.000 1.159 943 G CA -0.243 44.866 45.100 0.015 0.000 0.763 943 G HN 0.264 nan 8.290 nan 0.000 0.549 944 E N 2.150 122.377 120.200 0.046 0.000 2.480 944 E HA 0.093 4.441 4.350 -0.003 0.000 0.258 944 E C -1.866 174.903 176.600 0.282 0.000 0.984 944 E CA -1.006 55.486 56.400 0.153 0.000 0.930 944 E CB 1.304 31.081 29.700 0.128 0.000 0.936 944 E HN 0.250 nan 8.360 nan 0.000 0.466 945 P HA 0.027 nan 4.420 nan 0.000 0.277 945 P C 0.164 177.570 177.300 0.177 0.000 1.271 945 P CA -0.625 62.583 63.100 0.181 0.000 0.795 945 P CB 0.644 32.401 31.700 0.096 0.000 1.101 946 C N 1.774 121.062 119.300 -0.020 0.000 2.596 946 C HA 0.126 4.584 4.460 -0.003 0.000 0.414 946 C C -1.926 172.925 174.990 -0.231 0.000 1.396 946 C CA -0.824 58.017 59.018 -0.295 0.000 1.698 946 C CB -1.589 26.021 27.740 -0.216 0.000 2.572 946 C HN 0.390 nan 8.230 nan 0.000 0.604 947 P HA 0.125 nan 4.420 nan 0.000 0.262 947 P C -0.207 177.157 177.300 0.107 0.000 1.182 947 P CA 0.770 63.812 63.100 -0.098 0.000 0.761 947 P CB 0.234 31.830 31.700 -0.174 0.000 0.795 948 E N 0.833 121.105 120.200 0.120 0.000 2.759 948 E HA -0.002 4.346 4.350 -0.003 0.000 0.220 948 E C -0.330 176.304 176.600 0.057 0.000 0.974 948 E CA 0.027 56.459 56.400 0.054 0.000 1.148 948 E CB 0.356 30.051 29.700 -0.008 0.000 1.059 948 E HN 0.529 nan 8.360 nan 0.000 0.493 949 D N 0.943 121.440 120.400 0.161 0.000 3.060 949 D HA 0.009 4.647 4.640 -0.003 0.000 0.245 949 D C -0.057 176.325 176.300 0.136 0.000 1.274 949 D CA -0.241 53.820 54.000 0.102 0.000 0.864 949 D CB -0.718 40.130 40.800 0.080 0.000 1.073 949 D HN 0.244 nan 8.370 nan 0.000 0.473 950 Y N -2.725 117.500 120.300 -0.125 0.000 2.779 950 Y HA 0.565 5.113 4.550 -0.003 0.000 0.340 950 Y C -1.759 174.049 175.900 -0.153 0.000 1.252 950 Y CA -1.699 56.280 58.100 -0.201 0.000 1.072 950 Y CB 0.821 39.103 38.460 -0.296 0.000 1.343 950 Y HN -0.192 nan 8.280 nan 0.000 0.450 951 K N 1.657 121.805 120.400 -0.419 0.000 2.339 951 K HA 0.344 4.663 4.320 -0.003 0.000 0.264 951 K C -1.998 174.445 176.600 -0.262 0.000 0.986 951 K CA -0.723 55.324 56.287 -0.400 0.000 0.866 951 K CB 0.488 32.836 32.500 -0.254 0.000 1.103 951 K HN 0.710 nan 8.250 nan 0.000 0.441 952 Y N 6.145 126.185 120.300 -0.432 0.000 2.465 952 Y HA 0.263 4.811 4.550 -0.003 0.000 0.331 952 Y C -0.064 175.759 175.900 -0.129 0.000 1.102 952 Y CA 0.013 58.042 58.100 -0.119 0.000 1.358 952 Y CB 0.287 38.702 38.460 -0.074 0.000 1.213 952 Y HN 0.548 nan 8.280 nan 0.000 0.525 953 I N 1.965 122.397 120.570 -0.230 0.000 2.582 953 I HA 0.402 4.570 4.170 -0.003 0.000 0.292 953 I C 0.386 176.377 176.117 -0.210 0.000 1.066 953 I CA -0.671 60.526 61.300 -0.173 0.000 1.053 953 I CB 2.342 40.269 38.000 -0.121 0.000 1.241 953 I HN 0.528 nan 8.210 nan 0.000 0.421 954 S N 1.901 117.568 115.700 -0.055 0.000 2.528 954 S HA 0.258 4.726 4.470 -0.003 0.000 0.219 954 S C 0.366 174.969 174.600 0.005 0.000 0.985 954 S CA 0.130 58.376 58.200 0.076 0.000 0.914 954 S CB -0.294 63.041 63.200 0.224 0.000 0.776 954 S HN 0.811 nan 8.310 nan 0.000 0.526 955 E N 0.817 120.990 120.200 -0.044 0.000 2.367 955 E HA 0.398 4.746 4.350 -0.003 0.000 0.273 955 E C -1.248 175.306 176.600 -0.077 0.000 0.903 955 E CA -1.045 55.329 56.400 -0.044 0.000 0.764 955 E CB 0.988 30.677 29.700 -0.018 0.000 1.252 955 E HN 0.077 nan 8.360 nan 0.000 0.446 956 N N 0.886 119.544 118.700 -0.070 0.000 2.353 956 N HA -0.002 4.736 4.740 -0.003 0.000 0.248 956 N C -0.301 175.143 175.510 -0.109 0.000 1.240 956 N CA 0.272 53.275 53.050 -0.077 0.000 0.862 956 N CB 0.085 38.540 38.487 -0.053 0.000 1.086 956 N HN 0.486 nan 8.380 nan 0.000 0.453 957 C N 0.118 119.332 119.300 -0.143 0.000 2.595 957 C HA 0.713 5.171 4.460 -0.003 0.000 0.338 957 C C -0.127 174.741 174.990 -0.202 0.000 1.219 957 C CA -0.911 57.981 59.018 -0.210 0.000 1.811 957 C CB 1.022 28.552 27.740 -0.351 0.000 2.313 957 C HN 0.654 nan 8.230 nan 0.000 0.499 958 E N 0.041 120.114 120.200 -0.212 0.000 2.238 958 E HA 0.521 4.869 4.350 -0.003 0.000 0.267 958 E C 0.040 176.535 176.600 -0.175 0.000 0.887 958 E CA -0.222 56.074 56.400 -0.173 0.000 0.769 958 E CB 2.131 31.729 29.700 -0.170 0.000 1.187 958 E HN 0.870 nan 8.360 nan 0.000 0.416 959 T N -2.218 112.264 114.554 -0.119 0.000 3.091 959 T HA 0.206 4.554 4.350 -0.003 0.000 0.277 959 T C 0.208 174.883 174.700 -0.042 0.000 0.996 959 T CA -0.301 61.745 62.100 -0.090 0.000 0.897 959 T CB 0.089 68.921 68.868 -0.059 0.000 1.109 959 T HN 0.343 nan 8.240 nan 0.000 0.534 960 S N -0.039 115.639 115.700 -0.037 0.000 2.625 960 S HA 0.543 5.011 4.470 -0.003 0.000 0.271 960 S C -0.829 173.754 174.600 -0.028 0.000 1.161 960 S CA -0.783 57.410 58.200 -0.013 0.000 0.820 960 S CB 1.160 64.375 63.200 0.024 0.000 1.137 960 S HN 0.052 nan 8.310 nan 0.000 0.470 961 T N 2.966 117.512 114.554 -0.014 0.000 2.769 961 T HA 0.237 4.585 4.350 -0.003 0.000 0.293 961 T C 0.778 175.468 174.700 -0.016 0.000 0.931 961 T CA -0.228 61.855 62.100 -0.027 0.000 1.139 961 T CB 0.106 68.968 68.868 -0.010 0.000 0.881 961 T HN 0.517 nan 8.240 nan 0.000 0.532 962 M N 2.248 121.796 119.600 -0.087 0.000 2.461 962 M HA 0.174 4.652 4.480 -0.003 0.000 0.255 962 M C 1.141 177.382 176.300 -0.098 0.000 1.137 962 M CA 0.142 55.367 55.300 -0.125 0.000 1.086 962 M CB -1.268 31.083 32.600 -0.415 0.000 1.356 962 M HN 0.677 nan 8.290 nan 0.000 0.487 963 N N 2.098 120.740 118.700 -0.096 0.000 2.714 963 N HA -0.174 4.564 4.740 -0.003 0.000 0.252 963 N C -0.760 174.709 175.510 -0.068 0.000 1.014 963 N CA 0.201 53.219 53.050 -0.052 0.000 0.735 963 N CB -1.304 37.195 38.487 0.021 0.000 0.924 963 N HN 0.405 nan 8.380 nan 0.000 0.540 964 I N -0.089 120.345 120.570 -0.227 0.000 2.683 964 I HA -0.069 4.099 4.170 -0.003 0.000 0.286 964 I C 0.913 176.953 176.117 -0.128 0.000 1.175 964 I CA 0.031 61.167 61.300 -0.274 0.000 1.429 964 I CB 0.201 37.854 38.000 -0.579 0.000 1.371 964 I HN 0.263 nan 8.210 nan 0.000 0.569 965 D N 6.788 127.166 120.400 -0.037 0.000 2.348 965 D HA 0.054 4.692 4.640 -0.003 0.000 0.259 965 D C 0.610 176.925 176.300 0.026 0.000 1.296 965 D CA 0.231 54.255 54.000 0.041 0.000 0.931 965 D CB 0.427 41.316 40.800 0.149 0.000 1.067 965 D HN 0.378 nan 8.370 nan 0.000 0.503 966 R N 2.656 123.150 120.500 -0.010 0.000 2.468 966 R HA 0.096 4.434 4.340 -0.003 0.000 0.280 966 R C 0.364 176.645 176.300 -0.031 0.000 0.963 966 R CA -0.535 55.570 56.100 0.008 0.000 1.083 966 R CB 0.153 30.443 30.300 -0.017 0.000 1.200 966 R HN 0.285 nan 8.270 nan 0.000 0.541 967 N N 2.271 120.904 118.700 -0.111 0.000 2.429 967 N HA -0.079 4.659 4.740 -0.003 0.000 0.271 967 N C 1.002 176.407 175.510 -0.175 0.000 1.272 967 N CA 0.263 53.154 53.050 -0.265 0.000 0.921 967 N CB 0.607 38.668 38.487 -0.710 0.000 1.128 967 N HN 0.238 nan 8.380 nan 0.000 0.481 968 I N 3.204 123.714 120.570 -0.101 0.000 2.335 968 I HA -0.290 3.878 4.170 -0.003 0.000 0.251 968 I C 1.903 178.011 176.117 -0.015 0.000 1.129 968 I CA 1.460 62.736 61.300 -0.039 0.000 1.402 968 I CB -0.023 37.950 38.000 -0.045 0.000 1.069 968 I HN 0.696 nan 8.210 nan 0.000 0.424 969 T N -3.445 111.082 114.554 -0.044 0.000 3.072 969 T HA -0.152 4.196 4.350 -0.003 0.000 0.266 969 T C 1.447 176.268 174.700 0.202 0.000 1.127 969 T CA 1.131 63.262 62.100 0.052 0.000 1.107 969 T CB -0.787 68.108 68.868 0.045 0.000 0.910 969 T HN 0.569 nan 8.240 nan 0.000 0.513 970 H N -0.049 119.056 119.070 0.059 0.000 2.548 970 H HA 0.373 4.928 4.556 -0.002 0.000 0.265 970 H C 0.288 175.667 175.328 0.084 0.000 0.969 970 H CA -0.626 55.459 56.048 0.063 0.000 1.155 970 H CB 0.149 29.944 29.762 0.055 0.000 1.394 970 H HN 0.291 nan 8.280 nan 0.000 0.570 971 L N 2.508 123.863 121.223 0.220 0.000 2.410 971 L HA 0.037 4.375 4.340 -0.003 0.000 0.273 971 L C 0.241 177.256 176.870 0.242 0.000 1.152 971 L CA 0.029 54.995 54.840 0.209 0.000 0.855 971 L CB 0.876 43.043 42.059 0.180 0.000 1.129 971 L HN 0.231 nan 8.230 nan 0.000 0.463 972 Q N 4.276 124.162 119.800 0.143 0.000 2.327 972 Q HA 0.276 4.614 4.340 -0.003 0.000 0.254 972 Q C -0.703 175.366 176.000 0.114 0.000 0.952 972 Q CA -0.160 55.666 55.803 0.039 0.000 0.884 972 Q CB 1.068 29.751 28.738 -0.091 0.000 1.224 972 Q HN 0.566 nan 8.270 nan 0.000 0.422 973 H N -1.321 117.760 119.070 0.019 0.000 3.014 973 H HA 0.388 4.943 4.556 -0.002 0.000 0.337 973 H C -0.899 174.444 175.328 0.025 0.000 1.320 973 H CA -1.162 54.908 56.048 0.037 0.000 1.128 973 H CB 0.356 30.145 29.762 0.045 0.000 1.862 973 H HN 0.841 nan 8.280 nan 0.000 0.536 974 C N 0.683 120.057 119.300 0.123 0.000 2.382 974 C HA 0.598 5.057 4.460 -0.003 0.000 0.363 974 C C 1.642 176.710 174.990 0.130 0.000 1.213 974 C CA 0.140 59.194 59.018 0.060 0.000 2.363 974 C CB 0.659 28.439 27.740 0.065 0.000 2.397 974 C HN 0.888 nan 8.230 nan 0.000 0.573 975 T N -1.908 112.687 114.554 0.067 0.000 3.186 975 T HA 0.173 4.521 4.350 -0.003 0.000 0.257 975 T C 0.362 175.105 174.700 0.071 0.000 1.029 975 T CA -0.266 61.883 62.100 0.081 0.000 0.916 975 T CB -1.166 67.728 68.868 0.043 0.000 1.041 975 T HN 0.813 nan 8.240 nan 0.000 0.562 976 C N 1.662 121.006 119.300 0.073 0.000 2.633 976 C HA 0.498 4.956 4.460 -0.003 0.000 0.415 976 C C 1.766 176.802 174.990 0.078 0.000 1.393 976 C CA -0.353 58.703 59.018 0.063 0.000 1.700 976 C CB -0.840 26.936 27.740 0.062 0.000 2.541 976 C HN 0.679 nan 8.230 nan 0.000 0.603 977 V N 3.358 123.305 119.914 0.056 0.000 3.249 977 V HA 0.202 4.320 4.120 -0.003 0.000 0.338 977 V C 0.632 176.737 176.094 0.018 0.000 1.363 977 V CA 0.557 62.891 62.300 0.056 0.000 1.205 977 V CB -0.675 31.175 31.823 0.046 0.000 1.164 977 V HN 0.949 nan 8.190 nan 0.000 0.458 978 D N -1.764 118.643 120.400 0.011 0.000 3.035 978 D HA 0.190 4.829 4.640 -0.003 0.000 0.248 978 D C 0.249 176.535 176.300 -0.023 0.000 1.260 978 D CA 0.524 54.508 54.000 -0.026 0.000 1.058 978 D CB 0.179 40.967 40.800 -0.020 0.000 1.262 978 D HN 0.099 nan 8.370 nan 0.000 0.633 979 D N -1.051 119.334 120.400 -0.024 0.000 2.342 979 D HA 0.078 4.716 4.640 -0.003 0.000 0.221 979 D C 0.117 176.436 176.300 0.033 0.000 1.101 979 D CA -0.500 53.497 54.000 -0.004 0.000 0.837 979 D CB -1.010 39.776 40.800 -0.022 0.000 0.938 979 D HN 0.449 nan 8.370 nan 0.000 0.508 980 C N 0.665 119.986 119.300 0.036 0.000 4.529 980 C HA -0.132 4.326 4.460 -0.003 0.000 0.296 980 C C 1.571 176.582 174.990 0.035 0.000 1.353 980 C CA 0.760 59.805 59.018 0.045 0.000 2.011 980 C CB -3.143 24.641 27.740 0.074 0.000 1.235 980 C HN 0.602 nan 8.230 nan 0.000 0.784 981 S N -1.310 114.402 115.700 0.019 0.000 2.539 981 S HA 0.341 4.809 4.470 -0.003 0.000 0.221 981 S C 0.454 175.049 174.600 -0.008 0.000 0.987 981 S CA 0.542 58.748 58.200 0.010 0.000 0.929 981 S CB 0.261 63.468 63.200 0.012 0.000 0.832 981 S HN 1.226 nan 8.310 nan 0.000 0.492 982 S N 0.369 116.063 115.700 -0.010 0.000 2.687 982 S HA 0.727 5.195 4.470 -0.003 0.000 0.283 982 S C 1.030 175.611 174.600 -0.032 0.000 1.170 982 S CA -0.058 58.130 58.200 -0.020 0.000 1.008 982 S CB 1.119 64.310 63.200 -0.015 0.000 1.026 982 S HN 0.390 nan 8.310 nan 0.000 0.541 983 S N 0.269 115.944 115.700 -0.041 0.000 2.603 983 S HA 0.123 4.591 4.470 -0.003 0.000 0.229 983 S C 1.593 176.166 174.600 -0.045 0.000 0.972 983 S CA 0.710 58.877 58.200 -0.055 0.000 0.935 983 S CB -1.536 61.629 63.200 -0.059 0.000 0.769 983 S HN 1.082 nan 8.310 nan 0.000 0.536 984 N N -0.269 118.411 118.700 -0.032 0.000 2.412 984 N HA 0.147 4.885 4.740 -0.003 0.000 0.184 984 N C 0.736 176.231 175.510 -0.024 0.000 1.101 984 N CA 0.505 53.538 53.050 -0.027 0.000 0.881 984 N CB -0.728 37.748 38.487 -0.018 0.000 0.969 984 N HN 0.584 nan 8.380 nan 0.000 0.459 985 C N 1.351 120.639 119.300 -0.020 0.000 2.619 985 C HA 0.347 4.805 4.460 -0.003 0.000 0.389 985 C C 2.195 177.172 174.990 -0.023 0.000 1.314 985 C CA -0.231 58.782 59.018 -0.007 0.000 1.678 985 C CB -1.663 26.082 27.740 0.008 0.000 2.398 985 C HN 0.608 nan 8.230 nan 0.000 0.582 986 L N 6.483 127.687 121.223 -0.031 0.000 2.042 986 L HA -0.120 4.219 4.340 -0.003 0.000 0.210 986 L C 2.532 179.372 176.870 -0.051 0.000 1.076 986 L CA 2.742 57.545 54.840 -0.061 0.000 0.749 986 L CB -1.446 40.555 42.059 -0.096 0.000 0.893 986 L HN 1.078 nan 8.230 nan 0.000 0.432 987 C N -0.031 119.269 119.300 0.000 0.000 2.413 987 C HA -0.088 4.371 4.460 -0.003 0.000 0.276 987 C C 2.932 177.961 174.990 0.065 0.000 1.236 987 C CA 0.666 59.718 59.018 0.057 0.000 1.735 987 C CB -2.121 25.692 27.740 0.121 0.000 2.031 987 C HN 0.759 nan 8.230 nan 0.000 0.474 988 G N -0.257 108.560 108.800 0.029 0.000 2.440 988 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.218 988 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.218 988 G C 1.560 176.435 174.900 -0.042 0.000 1.154 988 G CA 0.754 45.845 45.100 -0.015 0.000 0.767 988 G HN 0.710 nan 8.290 nan 0.000 0.552 989 Q N -0.271 119.496 119.800 -0.054 0.000 2.170 989 Q HA 0.083 4.421 4.340 -0.003 0.000 0.203 989 Q C 2.569 178.532 176.000 -0.063 0.000 0.976 989 Q CA 0.615 56.377 55.803 -0.067 0.000 0.858 989 Q CB -0.229 28.464 28.738 -0.074 0.000 0.907 989 Q HN 0.448 nan 8.270 nan 0.000 0.433 990 L N 0.140 121.304 121.223 -0.097 0.000 2.265 990 L HA -0.125 4.213 4.340 -0.003 0.000 0.215 990 L C 1.341 178.234 176.870 0.038 0.000 1.117 990 L CA 0.688 55.410 54.840 -0.197 0.000 0.782 990 L CB -0.022 41.694 42.059 -0.572 0.000 0.914 990 L HN 0.063 nan 8.230 nan 0.000 0.441 991 S N -0.918 114.877 115.700 0.159 0.000 2.583 991 S HA 0.371 4.839 4.470 -0.003 0.000 0.239 991 S C 1.546 176.310 174.600 0.273 0.000 0.966 991 S CA 0.464 58.855 58.200 0.317 0.000 0.973 991 S CB 0.209 63.629 63.200 0.367 0.000 0.794 991 S HN 0.376 nan 8.310 nan 0.000 0.463 992 I N 0.509 121.148 120.570 0.116 0.000 4.497 992 I HA -0.382 3.787 4.170 -0.003 0.000 0.059 992 I C 0.619 176.653 176.117 -0.138 0.000 0.607 992 I CA 2.283 63.598 61.300 0.027 0.000 0.958 992 I CB -1.665 36.414 38.000 0.130 0.000 0.864 992 I HN 0.697 nan 8.210 nan 0.000 0.166 993 R N -0.590 119.706 120.500 -0.340 0.000 2.764 993 R HA 0.736 5.074 4.340 -0.003 0.000 0.270 993 R C -0.206 175.736 176.300 -0.597 0.000 1.014 993 R CA 0.088 55.890 56.100 -0.497 0.000 0.904 993 R CB 1.342 31.238 30.300 -0.673 0.000 1.236 993 R HN 1.668 nan 8.270 nan 0.000 0.466 994 C N 1.350 120.422 119.300 -0.381 0.000 2.632 994 C HA 0.289 4.747 4.460 -0.003 0.000 0.415 994 C C 0.235 174.987 174.990 -0.398 0.000 1.332 994 C CA -0.405 58.446 59.018 -0.278 0.000 1.874 994 C CB -0.842 26.843 27.740 -0.092 0.000 2.596 994 C HN 0.903 nan 8.230 nan 0.000 0.590 995 W N 2.838 124.008 121.300 -0.217 0.000 3.278 995 W HA 0.280 4.938 4.660 -0.003 0.000 0.308 995 W C 0.059 176.502 176.519 -0.127 0.000 1.253 995 W CA -0.527 56.739 57.345 -0.130 0.000 1.759 995 W CB -0.169 29.280 29.460 -0.019 0.000 1.093 995 W HN 0.615 nan 8.180 nan 0.000 0.648 996 Y N 2.387 122.786 120.300 0.165 0.000 2.316 996 Y HA 0.163 4.711 4.550 -0.003 0.000 0.331 996 Y C 0.952 176.899 175.900 0.078 0.000 1.083 996 Y CA -1.820 56.341 58.100 0.102 0.000 1.206 996 Y CB -0.113 38.402 38.460 0.091 0.000 1.195 996 Y HN -0.057 nan 8.280 nan 0.000 0.497 997 D N 1.337 121.882 120.400 0.241 0.000 2.414 997 D HA 0.184 4.822 4.640 -0.003 0.000 0.259 997 D C 1.261 177.635 176.300 0.124 0.000 1.269 997 D CA 0.002 54.091 54.000 0.148 0.000 1.028 997 D CB 0.431 41.305 40.800 0.122 0.000 1.093 997 D HN 0.446 nan 8.370 nan 0.000 0.545 998 K N -0.605 119.845 120.400 0.083 0.000 2.360 998 K HA -0.087 4.231 4.320 -0.003 0.000 0.201 998 K C 1.165 177.797 176.600 0.054 0.000 1.046 998 K CA 1.728 58.051 56.287 0.061 0.000 0.945 998 K CB -0.743 31.783 32.500 0.043 0.000 0.750 998 K HN 0.571 nan 8.250 nan 0.000 0.464 999 D N -1.282 119.155 120.400 0.062 0.000 2.402 999 D HA 0.197 4.835 4.640 -0.003 0.000 0.216 999 D C 0.815 177.145 176.300 0.049 0.000 1.128 999 D CA 0.633 54.663 54.000 0.051 0.000 0.833 999 D CB 0.590 41.422 40.800 0.053 0.000 0.971 999 D HN 0.521 nan 8.370 nan 0.000 0.503 1000 G N 1.946 110.777 108.800 0.053 0.000 2.143 1000 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.249 1000 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.249 1000 G C 0.316 175.265 174.900 0.081 0.000 0.981 1000 G CA -0.272 44.821 45.100 -0.013 0.000 0.665 1000 G HN 0.257 nan 8.290 nan 0.000 0.528 1001 R N -0.454 120.144 120.500 0.165 0.000 2.540 1001 R HA 0.626 4.964 4.340 -0.003 0.000 0.287 1001 R C 0.857 177.290 176.300 0.221 0.000 0.980 1001 R CA -0.892 55.331 56.100 0.205 0.000 0.966 1001 R CB 1.096 31.486 30.300 0.149 0.000 1.106 1001 R HN 0.215 nan 8.270 nan 0.000 0.480 1002 L N 3.265 124.559 121.223 0.119 0.000 2.485 1002 L HA 0.048 4.386 4.340 -0.003 0.000 0.275 1002 L C 0.524 177.458 176.870 0.107 0.000 1.207 1002 L CA 0.047 54.867 54.840 -0.034 0.000 0.855 1002 L CB 0.049 41.793 42.059 -0.526 0.000 1.114 1002 L HN 0.354 nan 8.230 nan 0.000 0.485 1003 L N 2.526 123.890 121.223 0.235 0.000 2.461 1003 L HA -0.019 4.319 4.340 -0.003 0.000 0.272 1003 L C 1.764 178.779 176.870 0.242 0.000 1.197 1003 L CA 0.148 55.146 54.840 0.263 0.000 0.836 1003 L CB 0.457 42.734 42.059 0.364 0.000 1.105 1003 L HN 0.867 nan 8.230 nan 0.000 0.477 1004 Q N 2.462 122.370 119.800 0.180 0.000 2.234 1004 Q HA -0.195 4.143 4.340 -0.003 0.000 0.206 1004 Q C 1.654 177.755 176.000 0.168 0.000 0.980 1004 Q CA 1.833 57.726 55.803 0.149 0.000 0.869 1004 Q CB -0.863 27.941 28.738 0.111 0.000 0.912 1004 Q HN 0.849 nan 8.270 nan 0.000 0.436 1005 E N -1.701 118.627 120.200 0.214 0.000 2.511 1005 E HA 0.044 4.392 4.350 -0.003 0.000 0.196 1005 E C 0.197 176.907 176.600 0.183 0.000 1.066 1005 E CA -0.676 55.850 56.400 0.209 0.000 0.871 1005 E CB -0.406 29.440 29.700 0.243 0.000 0.863 1005 E HN 0.571 nan 8.360 nan 0.000 0.520 1006 F N 3.186 123.141 119.950 0.008 0.000 2.629 1006 F HA -0.030 4.495 4.527 -0.003 0.000 0.377 1006 F C 0.604 176.220 175.800 -0.306 0.000 1.101 1006 F CA -0.183 57.604 58.000 -0.354 0.000 1.301 1006 F CB 0.437 39.252 39.000 -0.309 0.000 1.062 1006 F HN -0.087 nan 8.300 nan 0.000 0.583 1007 N N 5.983 124.078 118.700 -1.008 0.000 2.434 1007 N HA -0.014 4.724 4.740 -0.003 0.000 0.273 1007 N C 0.425 175.713 175.510 -0.370 0.000 1.210 1007 N CA 0.310 53.012 53.050 -0.580 0.000 0.992 1007 N CB 0.286 38.431 38.487 -0.569 0.000 1.355 1007 N HN 0.677 nan 8.380 nan 0.000 0.495 1008 K N 2.645 123.024 120.400 -0.035 0.000 2.525 1008 K HA 0.091 4.409 4.320 -0.003 0.000 0.192 1008 K C 1.138 177.780 176.600 0.071 0.000 1.029 1008 K CA 0.586 56.944 56.287 0.117 0.000 1.029 1008 K CB 0.562 33.151 32.500 0.149 0.000 0.814 1008 K HN 0.544 nan 8.250 nan 0.000 0.503 1009 I N 0.640 121.212 120.570 0.003 0.000 2.685 1009 I HA -0.048 4.120 4.170 -0.003 0.000 0.251 1009 I C 1.125 177.244 176.117 0.003 0.000 1.102 1009 I CA 0.571 61.882 61.300 0.019 0.000 1.442 1009 I CB 0.335 38.340 38.000 0.008 0.000 1.194 1009 I HN 0.030 nan 8.210 nan 0.000 0.448 1010 E N 3.341 123.505 120.200 -0.059 0.000 2.916 1010 E HA 0.341 4.689 4.350 -0.003 0.000 0.217 1010 E C -2.604 173.898 176.600 -0.164 0.000 1.100 1010 E CA -2.049 54.310 56.400 -0.068 0.000 0.891 1010 E CB -0.525 29.142 29.700 -0.055 0.000 1.311 1010 E HN 0.114 nan 8.360 nan 0.000 0.421 1011 P HA 0.229 nan 4.420 nan 0.000 0.268 1011 P C -2.271 174.894 177.300 -0.225 0.000 1.205 1011 P CA -0.800 62.127 63.100 -0.290 0.000 0.771 1011 P CB 0.828 32.556 31.700 0.046 0.000 0.858 1012 P HA 0.217 nan 4.420 nan 0.000 0.274 1012 P C -0.171 177.150 177.300 0.036 0.000 1.256 1012 P CA -0.349 62.683 63.100 -0.114 0.000 0.795 1012 P CB 0.761 32.396 31.700 -0.108 0.000 1.038 1013 L N 1.024 122.337 121.223 0.150 0.000 2.410 1013 L HA 0.271 4.610 4.340 -0.003 0.000 0.273 1013 L C 0.747 177.755 176.870 0.230 0.000 1.152 1013 L CA -0.247 54.703 54.840 0.184 0.000 0.855 1013 L CB -0.163 42.075 42.059 0.298 0.000 1.129 1013 L HN 0.217 nan 8.230 nan 0.000 0.463 1014 I N 3.345 123.983 120.570 0.113 0.000 2.315 1014 I HA 0.222 4.390 4.170 -0.003 0.000 0.291 1014 I C -0.606 175.548 176.117 0.062 0.000 1.006 1014 I CA -0.170 61.227 61.300 0.161 0.000 1.265 1014 I CB 0.931 38.992 38.000 0.102 0.000 1.387 1014 I HN 0.379 nan 8.210 nan 0.000 0.475 1015 F N 5.260 125.339 119.950 0.214 0.000 2.313 1015 F HA 0.315 4.840 4.527 -0.003 0.000 0.369 1015 F C 0.857 176.755 175.800 0.163 0.000 1.109 1015 F CA -0.593 57.530 58.000 0.206 0.000 1.132 1015 F CB 0.635 39.719 39.000 0.141 0.000 1.291 1015 F HN 0.440 nan 8.300 nan 0.000 0.496 1016 E N 1.584 121.941 120.200 0.262 0.000 2.371 1016 E HA 0.205 4.553 4.350 -0.003 0.000 0.257 1016 E C -0.320 176.405 176.600 0.208 0.000 1.134 1016 E CA -0.636 55.902 56.400 0.231 0.000 0.919 1016 E CB 1.017 30.821 29.700 0.174 0.000 1.025 1016 E HN 0.514 nan 8.360 nan 0.000 0.438 1017 C N 1.873 121.278 119.300 0.175 0.000 2.700 1017 C HA 0.143 4.601 4.460 -0.003 0.000 0.397 1017 C C 0.612 175.675 174.990 0.122 0.000 1.301 1017 C CA -0.261 58.848 59.018 0.150 0.000 2.219 1017 C CB -0.814 27.007 27.740 0.135 0.000 2.699 1017 C HN 0.826 nan 8.230 nan 0.000 0.669 1018 N N -0.002 118.766 118.700 0.113 0.000 3.157 1018 N HA 0.248 4.987 4.740 -0.003 0.000 0.291 1018 N C 0.245 175.786 175.510 0.051 0.000 1.515 1018 N CA -0.767 52.333 53.050 0.084 0.000 0.807 1018 N CB 0.323 38.874 38.487 0.107 0.000 1.672 1018 N HN 0.602 nan 8.380 nan 0.000 0.592 1019 Q N -1.212 118.603 119.800 0.024 0.000 2.364 1019 Q HA -0.001 4.338 4.340 -0.003 0.000 0.207 1019 Q C 0.861 176.832 176.000 -0.048 0.000 0.970 1019 Q CA 1.770 57.566 55.803 -0.012 0.000 0.888 1019 Q CB -0.399 28.329 28.738 -0.017 0.000 0.951 1019 Q HN 0.680 nan 8.270 nan 0.000 0.469 1020 A N 0.542 123.325 122.820 -0.062 0.000 2.132 1020 A HA 0.126 4.445 4.320 -0.003 0.000 0.213 1020 A C 1.016 178.462 177.584 -0.230 0.000 1.154 1020 A CA -0.069 51.834 52.037 -0.225 0.000 0.753 1020 A CB -0.123 18.682 19.000 -0.325 0.000 0.826 1020 A HN 0.460 nan 8.150 nan 0.000 0.469 1021 C N 1.279 120.586 119.300 0.010 0.000 2.679 1021 C HA 0.239 4.697 4.460 -0.003 0.000 0.417 1021 C C 2.294 177.330 174.990 0.076 0.000 1.302 1021 C CA 0.486 59.576 59.018 0.119 0.000 1.973 1021 C CB 0.431 28.255 27.740 0.141 0.000 2.715 1021 C HN 0.683 nan 8.230 nan 0.000 0.628 1022 S N 0.437 116.210 115.700 0.121 0.000 2.489 1022 S HA -0.047 4.421 4.470 -0.003 0.000 0.228 1022 S C 0.838 175.528 174.600 0.151 0.000 0.995 1022 S CA 0.378 58.642 58.200 0.106 0.000 0.934 1022 S CB -0.836 62.434 63.200 0.116 0.000 0.771 1022 S HN 0.937 nan 8.310 nan 0.000 0.522 1023 C N 0.058 119.461 119.300 0.172 0.000 2.633 1023 C HA 0.606 5.064 4.460 -0.003 0.000 0.345 1023 C C 0.523 175.706 174.990 0.322 0.000 1.384 1023 C CA -1.673 57.498 59.018 0.254 0.000 2.418 1023 C CB -1.028 26.821 27.740 0.181 0.000 2.425 1023 C HN 0.532 nan 8.230 nan 0.000 0.705 1024 W N -0.052 121.262 121.300 0.024 0.000 2.253 1024 W HA 0.564 5.223 4.660 -0.002 0.000 0.348 1024 W C 1.674 178.204 176.519 0.019 0.000 1.229 1024 W CA -0.633 56.722 57.345 0.018 0.000 1.335 1024 W CB 0.235 29.703 29.460 0.014 0.000 1.165 1024 W HN 0.751 nan 8.180 nan 0.000 0.631 1025 R N 1.846 122.466 120.500 0.201 0.000 2.241 1025 R HA -0.172 4.166 4.340 -0.003 0.000 0.224 1025 R C 0.939 177.315 176.300 0.126 0.000 1.101 1025 R CA 1.718 57.886 56.100 0.114 0.000 0.995 1025 R CB -0.736 29.594 30.300 0.050 0.000 0.870 1025 R HN 0.498 nan 8.270 nan 0.000 0.463 1026 N N -0.638 118.171 118.700 0.182 0.000 2.279 1026 N HA 0.018 4.756 4.740 -0.003 0.000 0.226 1026 N C 0.112 175.681 175.510 0.098 0.000 1.126 1026 N CA 0.033 53.156 53.050 0.123 0.000 0.846 1026 N CB -1.065 37.496 38.487 0.124 0.000 1.050 1026 N HN 0.323 nan 8.380 nan 0.000 0.502 1027 C N -0.126 119.243 119.300 0.116 0.000 2.633 1027 C HA 0.392 4.850 4.460 -0.003 0.000 0.345 1027 C C 1.495 176.532 174.990 0.079 0.000 1.384 1027 C CA -0.743 58.331 59.018 0.094 0.000 2.418 1027 C CB 0.846 28.655 27.740 0.116 0.000 2.425 1027 C HN 0.245 nan 8.230 nan 0.000 0.705 1028 K N 0.869 121.319 120.400 0.084 0.000 2.525 1028 K HA 0.008 4.326 4.320 -0.003 0.000 0.192 1028 K C 0.398 177.101 176.600 0.171 0.000 1.029 1028 K CA 0.699 57.045 56.287 0.098 0.000 1.029 1028 K CB -0.611 31.946 32.500 0.094 0.000 0.814 1028 K HN 0.731 nan 8.250 nan 0.000 0.503 1029 N N 1.020 119.828 118.700 0.180 0.000 2.610 1029 N HA 0.100 4.839 4.740 -0.003 0.000 0.309 1029 N C -0.516 175.122 175.510 0.213 0.000 1.536 1029 N CA -0.073 53.148 53.050 0.285 0.000 0.954 1029 N CB 0.214 38.835 38.487 0.223 0.000 1.310 1029 N HN -0.062 nan 8.380 nan 0.000 0.502 1030 R N -0.377 120.175 120.500 0.087 0.000 2.599 1030 R HA 0.209 4.548 4.340 -0.003 0.000 0.451 1030 R C 0.599 176.820 176.300 -0.131 0.000 0.988 1030 R CA -0.012 56.094 56.100 0.009 0.000 1.085 1030 R CB 0.455 30.770 30.300 0.025 0.000 1.452 1030 R HN 0.017 nan 8.270 nan 0.000 0.596 1031 V N 0.051 119.776 119.914 -0.316 0.000 2.237 1031 V HA -0.226 3.892 4.120 -0.003 0.000 0.245 1031 V C 2.122 177.916 176.094 -0.499 0.000 1.046 1031 V CA 1.867 63.887 62.300 -0.466 0.000 1.007 1031 V CB -0.073 31.212 31.823 -0.897 0.000 0.638 1031 V HN 0.140 nan 8.190 nan 0.000 0.445 1032 V N 1.109 120.693 119.914 -0.549 0.000 2.358 1032 V HA -0.292 3.826 4.120 -0.003 0.000 0.246 1032 V C 2.576 178.365 176.094 -0.508 0.000 1.047 1032 V CA 2.263 64.026 62.300 -0.895 0.000 1.035 1032 V CB -0.944 30.521 31.823 -0.596 0.000 0.658 1032 V HN 0.827 nan 8.190 nan 0.000 0.452 1033 Q N -0.275 119.368 119.800 -0.261 0.000 2.364 1033 Q HA -0.121 4.218 4.340 -0.003 0.000 0.207 1033 Q C 1.877 177.816 176.000 -0.101 0.000 0.970 1033 Q CA 1.753 57.472 55.803 -0.140 0.000 0.888 1033 Q CB -0.338 28.356 28.738 -0.074 0.000 0.951 1033 Q HN 0.526 nan 8.270 nan 0.000 0.469 1034 S N 0.179 115.803 115.700 -0.127 0.000 2.527 1034 S HA 0.266 4.734 4.470 -0.003 0.000 0.222 1034 S C 0.828 175.423 174.600 -0.007 0.000 0.985 1034 S CA 0.432 58.597 58.200 -0.058 0.000 0.921 1034 S CB 0.070 63.236 63.200 -0.056 0.000 0.772 1034 S HN 0.819 nan 8.310 nan 0.000 0.529 1035 G N 1.524 110.322 108.800 -0.002 0.000 2.681 1035 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.220 1035 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.220 1035 G C -0.443 174.639 174.900 0.303 0.000 1.353 1035 G CA -0.702 44.492 45.100 0.157 0.000 0.872 1035 G HN 0.328 nan 8.290 nan 0.000 0.557 1036 I N 1.368 122.074 120.570 0.228 0.000 2.556 1036 I HA 0.168 4.336 4.170 -0.003 0.000 0.284 1036 I C 1.218 177.384 176.117 0.081 0.000 1.114 1036 I CA -0.039 61.334 61.300 0.122 0.000 1.418 1036 I CB 0.979 39.005 38.000 0.043 0.000 1.394 1036 I HN 0.470 nan 8.210 nan 0.000 0.552 1037 K N 4.766 125.200 120.400 0.057 0.000 2.424 1037 K HA 0.153 4.471 4.320 -0.003 0.000 0.198 1037 K C 0.288 176.893 176.600 0.008 0.000 1.190 1037 K CA 0.356 56.666 56.287 0.038 0.000 0.935 1037 K CB 0.158 32.690 32.500 0.054 0.000 1.087 1037 K HN 0.570 nan 8.250 nan 0.000 0.524 1038 V N 1.513 121.416 119.914 -0.019 0.000 2.881 1038 V HA 0.360 4.478 4.120 -0.003 0.000 0.303 1038 V C -0.055 176.024 176.094 -0.024 0.000 1.070 1038 V CA -0.835 61.448 62.300 -0.027 0.000 1.074 1038 V CB 0.666 32.459 31.823 -0.050 0.000 1.012 1038 V HN 0.006 nan 8.190 nan 0.000 0.482 1039 R N 4.391 124.880 120.500 -0.018 0.000 2.196 1039 R HA 0.620 4.958 4.340 -0.003 0.000 0.340 1039 R C -0.567 175.723 176.300 -0.018 0.000 1.043 1039 R CA -0.230 55.861 56.100 -0.015 0.000 0.883 1039 R CB 0.259 30.551 30.300 -0.013 0.000 1.078 1039 R HN 0.826 nan 8.270 nan 0.000 0.462 1040 L N 1.374 122.591 121.223 -0.010 0.000 2.303 1040 L HA 0.531 4.870 4.340 -0.003 0.000 0.266 1040 L C 0.086 176.963 176.870 0.012 0.000 1.011 1040 L CA -0.871 53.970 54.840 0.001 0.000 0.818 1040 L CB 1.921 43.989 42.059 0.015 0.000 1.326 1040 L HN 0.354 nan 8.230 nan 0.000 0.435 1041 Q N 1.608 121.425 119.800 0.029 0.000 2.289 1041 Q HA 0.393 4.732 4.340 -0.003 0.000 0.270 1041 Q C -1.712 174.368 176.000 0.133 0.000 1.038 1041 Q CA -0.879 54.953 55.803 0.049 0.000 0.812 1041 Q CB 2.838 31.583 28.738 0.012 0.000 1.300 1041 Q HN 0.494 nan 8.270 nan 0.000 0.427 1042 L N 5.722 127.005 121.223 0.100 0.000 2.319 1042 L HA 0.412 4.750 4.340 -0.003 0.000 0.280 1042 L C -1.467 175.563 176.870 0.266 0.000 1.099 1042 L CA 0.226 55.124 54.840 0.097 0.000 0.828 1042 L CB 0.101 42.048 42.059 -0.186 0.000 1.150 1042 L HN 0.600 nan 8.230 nan 0.000 0.442 1043 Y N 2.569 122.967 120.300 0.163 0.000 2.615 1043 Y HA 0.703 5.251 4.550 -0.003 0.000 0.341 1043 Y C -0.732 175.319 175.900 0.251 0.000 1.089 1043 Y CA -1.624 56.610 58.100 0.224 0.000 1.049 1043 Y CB 0.868 39.385 38.460 0.095 0.000 1.296 1043 Y HN 0.572 nan 8.280 nan 0.000 0.470 1044 R N 2.463 122.912 120.500 -0.085 0.000 2.248 1044 R HA 0.327 4.665 4.340 -0.003 0.000 0.328 1044 R C -0.231 175.759 176.300 -0.517 0.000 1.067 1044 R CA 0.174 55.934 56.100 -0.566 0.000 0.924 1044 R CB 0.343 30.269 30.300 -0.623 0.000 1.013 1044 R HN 0.923 nan 8.270 nan 0.000 0.454 1045 T N 1.037 115.217 114.554 -0.623 0.000 2.816 1045 T HA 0.366 4.714 4.350 -0.003 0.000 0.282 1045 T C 1.399 175.966 174.700 -0.223 0.000 0.993 1045 T CA -0.228 61.630 62.100 -0.404 0.000 0.994 1045 T CB 1.440 70.102 68.868 -0.344 0.000 1.025 1045 T HN 0.540 nan 8.240 nan 0.000 0.529 1046 A N 1.263 124.020 122.820 -0.106 0.000 1.877 1046 A HA 0.011 4.329 4.320 -0.003 0.000 0.216 1046 A C 2.011 179.537 177.584 -0.096 0.000 1.186 1046 A CA 1.303 53.292 52.037 -0.080 0.000 0.620 1046 A CB -0.507 18.475 19.000 -0.030 0.000 0.822 1046 A HN 0.902 nan 8.150 nan 0.000 0.443 1047 K N -2.475 117.872 120.400 -0.089 0.000 2.517 1047 K HA 0.431 4.749 4.320 -0.003 0.000 0.210 1047 K C 0.230 176.781 176.600 -0.083 0.000 1.166 1047 K CA 0.023 56.267 56.287 -0.070 0.000 1.030 1047 K CB 0.805 33.288 32.500 -0.029 0.000 0.974 1047 K HN 0.328 nan 8.250 nan 0.000 0.585 1048 M N 0.760 120.289 119.600 -0.118 0.000 2.705 1048 M HA 0.186 4.664 4.480 -0.003 0.000 0.387 1048 M C 0.351 176.562 176.300 -0.148 0.000 1.204 1048 M CA -0.210 55.024 55.300 -0.111 0.000 0.905 1048 M CB 1.411 33.971 32.600 -0.067 0.000 1.394 1048 M HN 0.358 nan 8.290 nan 0.000 0.515 1049 G N 1.197 109.866 108.800 -0.218 0.000 2.574 1049 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.286 1049 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.286 1049 G C -0.784 173.871 174.900 -0.408 0.000 1.212 1049 G CA -0.264 44.650 45.100 -0.311 0.000 0.979 1049 G HN 0.545 nan 8.290 nan 0.000 0.557 1050 W N 1.126 122.375 121.300 -0.086 0.000 2.190 1050 W HA 0.530 5.188 4.660 -0.003 0.000 0.330 1050 W C 0.868 177.308 176.519 -0.131 0.000 1.299 1050 W CA 0.557 57.809 57.345 -0.154 0.000 1.215 1050 W CB 1.045 30.425 29.460 -0.134 0.000 1.147 1050 W HN 0.921 nan 8.180 nan 0.000 0.563 1051 G N 0.113 108.886 108.800 -0.046 0.000 2.766 1051 G HA2 0.691 4.649 3.960 -0.003 0.000 0.288 1051 G HA3 0.691 4.649 3.960 -0.003 0.000 0.288 1051 G C -2.027 172.997 174.900 0.207 0.000 1.408 1051 G CA -0.908 44.198 45.100 0.011 0.000 0.852 1051 G HN 0.285 nan 8.290 nan 0.000 0.487 1052 V N 0.535 120.646 119.914 0.329 0.000 2.531 1052 V HA 0.675 4.793 4.120 -0.003 0.000 0.301 1052 V C -0.046 176.224 176.094 0.293 0.000 1.034 1052 V CA -0.826 61.666 62.300 0.319 0.000 0.865 1052 V CB 1.305 33.251 31.823 0.206 0.000 0.995 1052 V HN 1.032 nan 8.190 nan 0.000 0.424 1053 R N 3.536 124.141 120.500 0.176 0.000 2.854 1053 R HA 0.929 5.267 4.340 -0.003 0.000 0.271 1053 R C -0.430 175.843 176.300 -0.045 0.000 0.994 1053 R CA -0.706 55.381 56.100 -0.022 0.000 0.945 1053 R CB 2.078 32.160 30.300 -0.363 0.000 1.194 1053 R HN 0.680 nan 8.270 nan 0.000 0.476 1054 A N 2.350 125.137 122.820 -0.054 0.000 2.401 1054 A HA 0.296 4.615 4.320 -0.003 0.000 0.259 1054 A C 0.544 178.091 177.584 -0.063 0.000 1.103 1054 A CA -0.714 51.296 52.037 -0.046 0.000 0.789 1054 A CB 0.104 19.084 19.000 -0.033 0.000 1.035 1054 A HN 0.784 nan 8.150 nan 0.000 0.491 1055 L N 1.496 122.691 121.223 -0.047 0.000 2.653 1055 L HA 0.168 4.506 4.340 -0.003 0.000 0.231 1055 L C 0.753 177.604 176.870 -0.033 0.000 1.153 1055 L CA 0.141 54.953 54.840 -0.045 0.000 0.933 1055 L CB -0.754 41.284 42.059 -0.035 0.000 1.175 1055 L HN 0.952 nan 8.230 nan 0.000 0.473 1056 Q N -1.559 118.224 119.800 -0.028 0.000 2.633 1056 Q HA 0.284 4.622 4.340 -0.003 0.000 0.289 1056 Q C -0.677 175.315 176.000 -0.014 0.000 0.940 1056 Q CA -0.905 54.887 55.803 -0.018 0.000 0.785 1056 Q CB 1.048 29.778 28.738 -0.012 0.000 1.467 1056 Q HN 0.038 nan 8.270 nan 0.000 0.401 1057 T N -0.296 114.255 114.554 -0.006 0.000 2.930 1057 T HA 0.525 4.873 4.350 -0.003 0.000 0.306 1057 T C 0.136 174.839 174.700 0.006 0.000 1.045 1057 T CA -0.191 61.909 62.100 0.001 0.000 1.134 1057 T CB -0.044 68.827 68.868 0.005 0.000 0.961 1057 T HN 0.455 nan 8.240 nan 0.000 0.545 1058 I N 4.298 124.875 120.570 0.011 0.000 2.439 1058 I HA 0.333 4.501 4.170 -0.003 0.000 0.283 1058 I C -2.487 173.651 176.117 0.034 0.000 1.023 1058 I CA -2.842 58.470 61.300 0.019 0.000 1.100 1058 I CB 2.147 40.153 38.000 0.010 0.000 1.238 1058 I HN 0.409 nan 8.210 nan 0.000 0.445 1059 P HA -0.022 nan 4.420 nan 0.000 0.268 1059 P C -0.520 176.823 177.300 0.071 0.000 1.208 1059 P CA -0.235 62.898 63.100 0.054 0.000 0.777 1059 P CB 0.487 32.221 31.700 0.058 0.000 0.875 1060 Q N 1.337 121.180 119.800 0.073 0.000 2.333 1060 Q HA 0.156 4.494 4.340 -0.003 0.000 0.299 1060 Q C 1.089 177.153 176.000 0.106 0.000 1.067 1060 Q CA 1.347 57.202 55.803 0.087 0.000 0.943 1060 Q CB -0.557 28.228 28.738 0.079 0.000 1.233 1060 Q HN 0.820 nan 8.270 nan 0.000 0.401 1061 G N 2.500 111.376 108.800 0.127 0.000 2.179 1061 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.260 1061 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.260 1061 G C -0.028 175.050 174.900 0.296 0.000 0.977 1061 G CA 0.249 45.432 45.100 0.137 0.000 0.641 1061 G HN 0.655 nan 8.290 nan 0.000 0.533 1062 T N 1.316 116.029 114.554 0.265 0.000 2.832 1062 T HA 0.465 4.813 4.350 -0.003 0.000 0.296 1062 T C 0.079 174.930 174.700 0.252 0.000 0.968 1062 T CA -0.271 61.978 62.100 0.249 0.000 1.107 1062 T CB 1.288 70.226 68.868 0.117 0.000 0.916 1062 T HN 0.514 nan 8.240 nan 0.000 0.517 1063 F N 4.722 124.669 119.950 -0.004 0.000 2.578 1063 F HA 0.164 4.690 4.527 -0.003 0.000 0.376 1063 F C 0.549 176.194 175.800 -0.258 0.000 1.085 1063 F CA -0.605 57.084 58.000 -0.517 0.000 1.260 1063 F CB 0.133 38.798 39.000 -0.558 0.000 1.095 1063 F HN 0.388 nan 8.300 nan 0.000 0.573 1064 I N 4.567 124.466 120.570 -1.119 0.000 3.341 1064 I HA 0.118 4.286 4.170 -0.003 0.000 0.243 1064 I C 0.662 176.148 176.117 -1.053 0.000 1.094 1064 I CA 0.883 61.729 61.300 -0.757 0.000 1.507 1064 I CB -0.914 36.883 38.000 -0.339 0.000 1.441 1064 I HN 0.729 nan 8.210 nan 0.000 0.465 1065 C N -0.668 117.980 119.300 -1.087 0.000 3.275 1065 C HA 0.595 5.053 4.460 -0.003 0.000 0.340 1065 C C -0.388 174.498 174.990 -0.174 0.000 1.366 1065 C CA -0.965 57.706 59.018 -0.579 0.000 1.227 1065 C CB 1.842 29.487 27.740 -0.158 0.000 1.512 1065 C HN 0.488 nan 8.230 nan 0.000 0.461 1066 E N -0.238 120.000 120.200 0.064 0.000 2.242 1066 E HA 0.410 4.758 4.350 -0.003 0.000 0.275 1066 E C -1.622 174.947 176.600 -0.052 0.000 1.002 1066 E CA -0.500 55.915 56.400 0.025 0.000 0.841 1066 E CB 1.149 30.885 29.700 0.059 0.000 1.109 1066 E HN 0.710 nan 8.360 nan 0.000 0.394 1067 Y N 4.086 124.186 120.300 -0.333 0.000 2.585 1067 Y HA 0.260 4.808 4.550 -0.003 0.000 0.354 1067 Y C -1.039 174.739 175.900 -0.204 0.000 1.024 1067 Y CA -0.210 57.731 58.100 -0.264 0.000 1.321 1067 Y CB 0.331 38.441 38.460 -0.583 0.000 1.151 1067 Y HN 0.182 nan 8.280 nan 0.000 0.525 1068 V N 5.735 125.445 119.914 -0.340 0.000 2.581 1068 V HA 0.887 5.005 4.120 -0.003 0.000 0.303 1068 V C 0.333 176.289 176.094 -0.230 0.000 1.041 1068 V CA 0.204 62.379 62.300 -0.209 0.000 0.907 1068 V CB 1.237 32.946 31.823 -0.191 0.000 0.994 1068 V HN 0.941 nan 8.190 nan 0.000 0.442 1069 G N 3.021 111.775 108.800 -0.077 0.000 2.474 1069 G HA2 0.325 4.283 3.960 -0.003 0.000 0.234 1069 G HA3 0.325 4.283 3.960 -0.003 0.000 0.234 1069 G C -1.278 173.639 174.900 0.028 0.000 1.204 1069 G CA -0.458 44.634 45.100 -0.013 0.000 0.939 1069 G HN 0.617 nan 8.290 nan 0.000 0.491 1070 E N 0.538 120.795 120.200 0.096 0.000 2.146 1070 E HA 0.473 4.821 4.350 -0.003 0.000 0.282 1070 E C -0.344 176.315 176.600 0.099 0.000 0.989 1070 E CA -0.465 55.973 56.400 0.063 0.000 0.799 1070 E CB 0.670 30.473 29.700 0.171 0.000 1.088 1070 E HN 0.331 nan 8.360 nan 0.000 0.397 1071 L N 7.069 128.323 121.223 0.052 0.000 2.360 1071 L HA 0.310 4.648 4.340 -0.003 0.000 0.276 1071 L C 0.315 177.278 176.870 0.155 0.000 1.121 1071 L CA -0.169 54.740 54.840 0.115 0.000 0.845 1071 L CB 0.022 42.095 42.059 0.024 0.000 1.143 1071 L HN 0.538 nan 8.230 nan 0.000 0.452 1072 I N -0.192 120.527 120.570 0.248 0.000 2.934 1072 I HA 0.597 4.766 4.170 -0.003 0.000 0.306 1072 I C 0.158 176.488 176.117 0.354 0.000 1.110 1072 I CA -0.780 60.669 61.300 0.248 0.000 1.019 1072 I CB 2.253 40.363 38.000 0.184 0.000 1.227 1072 I HN 0.543 nan 8.210 nan 0.000 0.434 1073 S N 1.088 116.953 115.700 0.275 0.000 2.603 1073 S HA 0.089 4.557 4.470 -0.003 0.000 0.268 1073 S C 0.622 175.229 174.600 0.011 0.000 1.317 1073 S CA 0.005 58.276 58.200 0.119 0.000 1.012 1073 S CB 1.428 64.665 63.200 0.061 0.000 0.926 1073 S HN 0.837 nan 8.310 nan 0.000 0.539 1074 D N 1.761 122.084 120.400 -0.128 0.000 2.133 1074 D HA -0.173 4.465 4.640 -0.003 0.000 0.192 1074 D C 2.097 178.377 176.300 -0.034 0.000 1.001 1074 D CA 2.127 56.079 54.000 -0.080 0.000 0.844 1074 D CB -0.697 40.022 40.800 -0.135 0.000 0.944 1074 D HN 0.727 nan 8.370 nan 0.000 0.447 1075 A N 0.030 122.827 122.820 -0.039 0.000 1.940 1075 A HA -0.196 4.123 4.320 -0.003 0.000 0.219 1075 A C 2.154 179.747 177.584 0.016 0.000 1.176 1075 A CA 2.081 54.112 52.037 -0.011 0.000 0.631 1075 A CB -0.699 18.294 19.000 -0.012 0.000 0.814 1075 A HN 0.305 nan 8.150 nan 0.000 0.446 1076 E N 0.306 120.527 120.200 0.035 0.000 2.072 1076 E HA -0.005 4.344 4.350 -0.003 0.000 0.191 1076 E C 1.980 178.619 176.600 0.065 0.000 0.985 1076 E CA 1.506 57.941 56.400 0.057 0.000 0.801 1076 E CB -0.508 29.241 29.700 0.082 0.000 0.750 1076 E HN 0.439 nan 8.360 nan 0.000 0.452 1077 A N 0.777 123.636 122.820 0.065 0.000 1.933 1077 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 1077 A C 1.942 179.551 177.584 0.043 0.000 1.175 1077 A CA 1.809 53.885 52.037 0.066 0.000 0.628 1077 A CB -0.699 18.337 19.000 0.060 0.000 0.814 1077 A HN 0.262 nan 8.150 nan 0.000 0.444 1078 D N -0.475 119.940 120.400 0.025 0.000 2.350 1078 D HA -0.072 4.566 4.640 -0.003 0.000 0.216 1078 D C 1.741 178.053 176.300 0.020 0.000 0.968 1078 D CA 1.565 55.574 54.000 0.014 0.000 0.894 1078 D CB 0.134 40.936 40.800 0.003 0.000 0.909 1078 D HN 0.457 nan 8.370 nan 0.000 0.520 1079 V N -2.336 117.597 119.914 0.032 0.000 3.578 1079 V HA 0.264 4.382 4.120 -0.003 0.000 0.290 1079 V C 0.742 176.865 176.094 0.049 0.000 1.376 1079 V CA -0.368 61.953 62.300 0.034 0.000 1.083 1079 V CB 0.034 31.876 31.823 0.032 0.000 0.911 1079 V HN -0.120 nan 8.190 nan 0.000 0.433 1080 R N 1.103 121.641 120.500 0.064 0.000 2.347 1080 R HA 0.460 4.798 4.340 -0.003 0.000 0.304 1080 R C 1.595 177.936 176.300 0.068 0.000 1.072 1080 R CA 0.653 56.809 56.100 0.093 0.000 0.980 1080 R CB 1.125 31.501 30.300 0.127 0.000 0.986 1080 R HN 0.581 nan 8.270 nan 0.000 0.448 1081 E N 2.647 122.893 120.200 0.077 0.000 2.007 1081 E HA -0.177 4.171 4.350 -0.003 0.000 0.194 1081 E C 0.482 177.095 176.600 0.021 0.000 0.999 1081 E CA 1.482 57.908 56.400 0.044 0.000 0.811 1081 E CB -0.176 29.557 29.700 0.056 0.000 0.762 1081 E HN 0.624 nan 8.360 nan 0.000 0.450 1082 D N 1.074 121.500 120.400 0.043 0.000 2.365 1082 D HA 0.114 4.752 4.640 -0.003 0.000 0.237 1082 D C -0.725 175.596 176.300 0.035 0.000 1.190 1082 D CA -0.025 53.986 54.000 0.019 0.000 0.867 1082 D CB 0.885 41.694 40.800 0.016 0.000 1.050 1082 D HN 0.368 nan 8.370 nan 0.000 0.491 1083 D N 1.189 121.586 120.400 -0.004 0.000 2.463 1083 D HA 0.027 4.666 4.640 -0.003 0.000 0.224 1083 D C 0.565 176.858 176.300 -0.012 0.000 1.174 1083 D CA -0.259 53.743 54.000 0.004 0.000 0.829 1083 D CB 0.161 40.943 40.800 -0.029 0.000 0.993 1083 D HN 0.048 nan 8.370 nan 0.000 0.497 1084 S N -0.597 115.077 115.700 -0.044 0.000 2.527 1084 S HA 0.011 4.479 4.470 -0.003 0.000 0.222 1084 S C 0.134 174.493 174.600 -0.402 0.000 0.985 1084 S CA 0.104 58.198 58.200 -0.176 0.000 0.921 1084 S CB -0.205 62.798 63.200 -0.327 0.000 0.772 1084 S HN 0.382 nan 8.310 nan 0.000 0.529 1085 Y N 0.699 121.008 120.300 0.015 0.000 2.706 1085 Y HA 0.449 4.997 4.550 -0.003 0.000 0.255 1085 Y C -0.039 175.947 175.900 0.144 0.000 1.163 1085 Y CA -0.540 57.586 58.100 0.044 0.000 1.174 1085 Y CB 0.089 38.521 38.460 -0.046 0.000 1.200 1085 Y HN 0.043 nan 8.280 nan 0.000 0.544 1086 L N 0.811 122.129 121.223 0.158 0.000 2.305 1086 L HA 0.267 4.605 4.340 -0.003 0.000 0.281 1086 L C -0.871 176.026 176.870 0.046 0.000 1.085 1086 L CA -0.276 54.647 54.840 0.138 0.000 0.813 1086 L CB 0.912 43.012 42.059 0.068 0.000 1.157 1086 L HN 0.144 nan 8.230 nan 0.000 0.436 1087 F N 2.493 122.392 119.950 -0.086 0.000 2.449 1087 F HA 0.317 4.842 4.527 -0.003 0.000 0.342 1087 F C -0.080 175.658 175.800 -0.104 0.000 1.127 1087 F CA -0.856 56.981 58.000 -0.273 0.000 0.975 1087 F CB 1.137 39.668 39.000 -0.781 0.000 1.146 1087 F HN 0.407 nan 8.300 nan 0.000 0.444 1088 D N 6.570 126.856 120.400 -0.189 0.000 2.308 1088 D HA 0.253 4.891 4.640 -0.003 0.000 0.251 1088 D C -0.278 176.094 176.300 0.120 0.000 1.127 1088 D CA 0.232 54.218 54.000 -0.023 0.000 0.876 1088 D CB 1.635 42.369 40.800 -0.111 0.000 1.176 1088 D HN 0.481 nan 8.370 nan 0.000 0.446 1089 L N 1.642 122.961 121.223 0.161 0.000 2.407 1089 L HA 0.273 4.612 4.340 -0.003 0.000 0.261 1089 L C 0.812 177.738 176.870 0.092 0.000 1.108 1089 L CA -0.665 54.269 54.840 0.158 0.000 0.995 1089 L CB 0.037 42.198 42.059 0.170 0.000 1.349 1089 L HN 0.326 nan 8.230 nan 0.000 0.423 1090 D N 1.978 122.416 120.400 0.064 0.000 2.345 1090 D HA 0.469 5.107 4.640 -0.003 0.000 0.247 1090 D C -0.129 176.196 176.300 0.041 0.000 1.108 1090 D CA 0.038 54.058 54.000 0.033 0.000 0.894 1090 D CB 1.222 42.034 40.800 0.019 0.000 1.203 1090 D HN 0.526 nan 8.370 nan 0.000 0.430 1091 N N -0.736 117.978 118.700 0.024 0.000 3.449 1091 N HA 0.813 5.551 4.740 -0.003 0.000 0.312 1091 N C -0.455 175.061 175.510 0.011 0.000 1.582 1091 N CA 0.171 53.237 53.050 0.027 0.000 0.850 1091 N CB 1.551 40.057 38.487 0.031 0.000 1.822 1091 N HN 0.887 nan 8.380 nan 0.000 0.577 1096 V N -1.178 118.508 119.914 -0.380 0.000 2.994 1096 V HA 1.035 5.153 4.120 -0.003 0.000 0.318 1096 V C -0.544 175.212 176.094 -0.563 0.000 1.085 1096 V CA -0.783 61.326 62.300 -0.319 0.000 0.998 1096 V CB 1.292 33.046 31.823 -0.115 0.000 1.063 1096 V HN 1.060 nan 8.190 nan 0.000 0.447 1097 Y N -0.232 120.052 120.300 -0.027 0.000 2.605 1097 Y HA 0.819 5.367 4.550 -0.003 0.000 0.343 1097 Y C 0.021 175.968 175.900 0.080 0.000 1.036 1097 Y CA -0.637 57.487 58.100 0.041 0.000 1.065 1097 Y CB 2.162 40.653 38.460 0.052 0.000 1.288 1097 Y HN 0.924 nan 8.280 nan 0.000 0.481 1098 C N 1.694 121.170 119.300 0.294 0.000 2.802 1098 C HA 0.623 5.082 4.460 -0.003 0.000 0.307 1098 C C -0.439 174.708 174.990 0.262 0.000 1.222 1098 C CA -1.044 58.112 59.018 0.230 0.000 1.580 1098 C CB 1.269 29.108 27.740 0.165 0.000 2.119 1098 C HN 0.576 nan 8.230 nan 0.000 0.479 1099 I N 2.423 123.155 120.570 0.270 0.000 2.304 1099 I HA 0.218 4.386 4.170 -0.003 0.000 0.291 1099 I C -0.454 175.857 176.117 0.322 0.000 1.018 1099 I CA 0.402 61.873 61.300 0.286 0.000 1.260 1099 I CB 0.615 38.806 38.000 0.319 0.000 1.390 1099 I HN 0.573 nan 8.210 nan 0.000 0.475 1100 D N 5.714 126.271 120.400 0.262 0.000 2.329 1100 D HA 0.406 5.044 4.640 -0.003 0.000 0.232 1100 D C 0.389 176.816 176.300 0.213 0.000 1.088 1100 D CA -0.342 53.811 54.000 0.255 0.000 0.835 1100 D CB 1.905 42.844 40.800 0.232 0.000 1.078 1100 D HN 0.610 nan 8.370 nan 0.000 0.495 1101 A N 4.220 127.159 122.820 0.198 0.000 2.379 1101 A HA 0.074 4.392 4.320 -0.003 0.000 0.236 1101 A C 1.832 179.254 177.584 -0.269 0.000 1.272 1101 A CA -0.114 51.908 52.037 -0.024 0.000 0.886 1101 A CB -0.045 18.853 19.000 -0.169 0.000 0.962 1101 A HN 0.432 nan 8.150 nan 0.000 0.504 1102 R N -0.357 120.007 120.500 -0.226 0.000 2.062 1102 R HA -0.105 4.233 4.340 -0.003 0.000 0.231 1102 R C 1.102 177.006 176.300 -0.661 0.000 1.136 1102 R CA 2.239 57.965 56.100 -0.623 0.000 0.948 1102 R CB -0.754 29.238 30.300 -0.513 0.000 0.845 1102 R HN 0.518 nan 8.270 nan 0.000 0.430 1103 Y N -2.118 118.101 120.300 -0.135 0.000 2.389 1103 Y HA 0.224 4.772 4.550 -0.003 0.000 0.292 1103 Y C 0.017 175.681 175.900 -0.393 0.000 1.117 1103 Y CA 0.370 58.319 58.100 -0.251 0.000 1.195 1103 Y CB 0.228 38.546 38.460 -0.238 0.000 1.076 1103 Y HN -0.086 nan 8.280 nan 0.000 0.548 1104 Y N -0.338 120.003 120.300 0.069 0.000 2.373 1104 Y HA 0.654 5.202 4.550 -0.003 0.000 0.336 1104 Y C 0.392 176.238 175.900 -0.089 0.000 0.979 1104 Y CA -1.178 56.922 58.100 0.001 0.000 1.080 1104 Y CB 2.029 40.483 38.460 -0.010 0.000 1.190 1104 Y HN -0.047 nan 8.280 nan 0.000 0.446 1105 G N 2.045 110.845 108.800 -0.000 0.000 2.608 1105 G HA2 0.374 4.332 3.960 -0.003 0.000 0.291 1105 G HA3 0.374 4.332 3.960 -0.003 0.000 0.291 1105 G C -1.577 173.039 174.900 -0.473 0.000 1.425 1105 G CA -1.037 43.915 45.100 -0.246 0.000 0.787 1105 G HN 0.555 nan 8.290 nan 0.000 0.484 1106 N N -1.246 117.098 118.700 -0.594 0.000 2.823 1106 N HA 0.364 5.102 4.740 -0.003 0.000 0.324 1106 N C 1.269 176.563 175.510 -0.360 0.000 1.336 1106 N CA -0.689 51.834 53.050 -0.877 0.000 0.861 1106 N CB 0.461 38.644 38.487 -0.508 0.000 1.157 1106 N HN 0.454 nan 8.380 nan 0.000 0.585 1107 I N 0.659 121.254 120.570 0.042 0.000 2.454 1107 I HA -0.195 3.974 4.170 -0.003 0.000 0.254 1107 I C 2.038 178.244 176.117 0.149 0.000 1.156 1107 I CA 1.573 63.041 61.300 0.281 0.000 1.433 1107 I CB -0.898 37.279 38.000 0.294 0.000 1.082 1107 I HN 0.655 nan 8.210 nan 0.000 0.432 1108 S N 1.591 117.287 115.700 -0.005 0.000 2.419 1108 S HA -0.258 4.210 4.470 -0.003 0.000 0.233 1108 S C 2.200 176.782 174.600 -0.030 0.000 1.016 1108 S CA 0.985 59.201 58.200 0.026 0.000 0.974 1108 S CB -0.915 62.325 63.200 0.066 0.000 0.786 1108 S HN 0.725 nan 8.310 nan 0.000 0.492 1109 R N 0.003 120.325 120.500 -0.296 0.000 2.249 1109 R HA -0.011 4.327 4.340 -0.003 0.000 0.230 1109 R C 0.817 176.971 176.300 -0.243 0.000 1.121 1109 R CA 1.326 57.224 56.100 -0.337 0.000 0.997 1109 R CB -0.676 29.188 30.300 -0.726 0.000 0.867 1109 R HN 0.504 nan 8.270 nan 0.000 0.465 1110 F N 1.087 121.078 119.950 0.070 0.000 2.727 1110 F HA 0.374 4.899 4.527 -0.003 0.000 0.302 1110 F C 0.599 176.490 175.800 0.152 0.000 1.097 1110 F CA -0.674 57.394 58.000 0.113 0.000 1.330 1110 F CB 0.317 39.352 39.000 0.058 0.000 1.084 1110 F HN -0.137 nan 8.300 nan 0.000 0.578 1111 I N 1.424 122.183 120.570 0.316 0.000 2.452 1111 I HA 0.036 4.204 4.170 -0.003 0.000 0.287 1111 I C 0.219 176.502 176.117 0.276 0.000 1.079 1111 I CA -0.229 61.239 61.300 0.279 0.000 1.387 1111 I CB 0.082 38.239 38.000 0.260 0.000 1.404 1111 I HN 0.006 nan 8.210 nan 0.000 0.522 1112 N N 4.068 122.849 118.700 0.135 0.000 2.408 1112 N HA 0.101 4.839 4.740 -0.003 0.000 0.260 1112 N C -0.346 174.973 175.510 -0.319 0.000 1.242 1112 N CA -0.396 52.642 53.050 -0.020 0.000 0.959 1112 N CB 0.481 38.952 38.487 -0.028 0.000 1.201 1112 N HN 0.526 nan 8.380 nan 0.000 0.511 1113 H N 0.008 118.505 119.070 -0.955 0.000 2.683 1113 H HA 0.420 4.974 4.556 -0.003 0.000 0.339 1113 H C -0.794 174.312 175.328 -0.369 0.000 1.081 1113 H CA -0.039 55.358 56.048 -1.086 0.000 1.432 1113 H CB 0.352 29.267 29.762 -1.412 0.000 1.462 1113 H HN 0.281 nan 8.280 nan 0.000 0.557 1114 L N 5.148 125.837 121.223 -0.890 0.000 2.386 1114 L HA 0.214 4.552 4.340 -0.003 0.000 0.271 1114 L C 0.418 176.866 176.870 -0.703 0.000 0.993 1114 L CA -1.006 53.506 54.840 -0.547 0.000 0.819 1114 L CB 2.018 43.932 42.059 -0.241 0.000 1.294 1114 L HN 0.805 nan 8.230 nan 0.000 0.414 1115 C N -0.285 118.832 119.300 -0.305 0.000 2.448 1115 C HA -0.045 4.414 4.460 -0.003 0.000 0.280 1115 C C 0.956 175.909 174.990 -0.062 0.000 1.398 1115 C CA 0.390 59.362 59.018 -0.076 0.000 1.774 1115 C CB -0.776 26.982 27.740 0.031 0.000 1.888 1115 C HN 0.754 nan 8.230 nan 0.000 0.519 1116 D N 1.017 121.373 120.400 -0.074 0.000 2.485 1116 D HA 0.266 4.904 4.640 -0.003 0.000 0.256 1116 D C -2.209 174.069 176.300 -0.036 0.000 1.141 1116 D CA -1.705 52.275 54.000 -0.034 0.000 0.942 1116 D CB 0.609 41.397 40.800 -0.020 0.000 1.003 1116 D HN 0.249 nan 8.370 nan 0.000 0.507 1117 P HA 0.176 nan 4.420 nan 0.000 0.274 1117 P C -0.039 177.286 177.300 0.043 0.000 1.237 1117 P CA -0.282 62.820 63.100 0.003 0.000 0.793 1117 P CB 0.919 32.658 31.700 0.066 0.000 0.977 1118 N N 0.568 119.298 118.700 0.050 0.000 2.171 1118 N HA 0.138 4.876 4.740 -0.003 0.000 0.212 1118 N C 0.337 175.899 175.510 0.087 0.000 1.184 1118 N CA -0.246 52.840 53.050 0.060 0.000 0.888 1118 N CB -0.191 38.319 38.487 0.037 0.000 1.038 1118 N HN 0.479 nan 8.380 nan 0.000 0.517 1119 I N -2.316 118.324 120.570 0.117 0.000 2.828 1119 I HA 0.681 4.849 4.170 -0.003 0.000 0.302 1119 I C -1.091 175.187 176.117 0.270 0.000 1.101 1119 I CA -1.674 59.724 61.300 0.163 0.000 1.031 1119 I CB 2.405 40.441 38.000 0.060 0.000 1.231 1119 I HN -0.095 nan 8.210 nan 0.000 0.427 1120 I N 1.276 122.053 120.570 0.344 0.000 2.608 1120 I HA 0.731 4.900 4.170 -0.003 0.000 0.295 1120 I C -2.820 173.559 176.117 0.437 0.000 1.049 1120 I CA -2.248 59.278 61.300 0.376 0.000 1.063 1120 I CB 2.175 40.347 38.000 0.287 0.000 1.248 1120 I HN 0.337 nan 8.210 nan 0.000 0.424 1121 P HA 0.327 nan 4.420 nan 0.000 0.284 1121 P C -0.932 176.425 177.300 0.095 0.000 1.253 1121 P CA -0.351 62.773 63.100 0.039 0.000 0.800 1121 P CB 2.036 33.750 31.700 0.024 0.000 0.961 1122 V N 4.184 124.120 119.914 0.037 0.000 2.638 1122 V HA 0.379 4.497 4.120 -0.003 0.000 0.306 1122 V C 0.447 176.527 176.094 -0.025 0.000 1.052 1122 V CA -0.873 61.487 62.300 0.100 0.000 0.885 1122 V CB 2.034 33.988 31.823 0.217 0.000 0.999 1122 V HN 0.443 nan 8.190 nan 0.000 0.424 1123 R N 2.488 122.959 120.500 -0.049 0.000 2.298 1123 R HA 0.679 5.018 4.340 -0.003 0.000 0.310 1123 R C -0.927 175.216 176.300 -0.261 0.000 1.068 1123 R CA -0.169 55.819 56.100 -0.187 0.000 0.957 1123 R CB 1.257 31.481 30.300 -0.128 0.000 1.003 1123 R HN 0.540 nan 8.270 nan 0.000 0.454 1124 V N 4.021 123.659 119.914 -0.459 0.000 2.876 1124 V HA 0.510 4.628 4.120 -0.003 0.000 0.312 1124 V C -0.885 174.733 176.094 -0.794 0.000 1.085 1124 V CA -0.886 61.169 62.300 -0.407 0.000 0.945 1124 V CB 1.864 33.590 31.823 -0.161 0.000 1.017 1124 V HN 0.503 nan 8.190 nan 0.000 0.428 1125 F N 2.698 122.455 119.950 -0.323 0.000 2.520 1125 F HA 0.735 5.260 4.527 -0.003 0.000 0.322 1125 F C 0.524 176.212 175.800 -0.187 0.000 1.103 1125 F CA -0.400 57.400 58.000 -0.333 0.000 0.926 1125 F CB 2.088 40.800 39.000 -0.480 0.000 1.154 1125 F HN 0.404 nan 8.300 nan 0.000 0.453 1126 M N 1.041 120.615 119.600 -0.043 0.000 2.953 1126 M HA 0.266 4.744 4.480 -0.003 0.000 0.166 1126 M C 1.152 177.453 176.300 0.002 0.000 2.045 1126 M CA 0.049 55.339 55.300 -0.016 0.000 1.492 1126 M CB 0.083 32.641 32.600 -0.069 0.000 1.172 1126 M HN 0.440 nan 8.290 nan 0.000 0.615 1127 L N 0.435 121.631 121.223 -0.045 0.000 2.478 1127 L HA 0.024 4.362 4.340 -0.003 0.000 0.223 1127 L C 0.250 177.178 176.870 0.097 0.000 1.140 1127 L CA 0.408 55.262 54.840 0.023 0.000 0.842 1127 L CB -1.001 41.075 42.059 0.028 0.000 0.953 1127 L HN 0.537 nan 8.230 nan 0.000 0.452 1128 H N -3.027 116.125 119.070 0.138 0.000 2.977 1128 H HA 0.446 5.000 4.556 -0.003 0.000 0.350 1128 H C -0.667 174.808 175.328 0.246 0.000 1.238 1128 H CA -1.045 55.099 56.048 0.159 0.000 1.124 1128 H CB 1.027 30.865 29.762 0.128 0.000 1.866 1128 H HN -0.127 nan 8.280 nan 0.000 0.550 1129 Q N 0.138 120.193 119.800 0.425 0.000 2.144 1129 Q HA 0.139 4.477 4.340 -0.003 0.000 0.305 1129 Q C -0.894 175.227 176.000 0.202 0.000 0.876 1129 Q CA -0.405 55.526 55.803 0.213 0.000 1.130 1129 Q CB 0.830 29.662 28.738 0.157 0.000 1.267 1129 Q HN 0.554 nan 8.270 nan 0.000 0.433 1130 D N 1.187 121.914 120.400 0.545 0.000 2.342 1130 D HA 0.027 4.665 4.640 -0.003 0.000 0.260 1130 D C 0.784 177.309 176.300 0.375 0.000 1.278 1130 D CA 0.121 54.312 54.000 0.318 0.000 0.910 1130 D CB 0.879 41.803 40.800 0.207 0.000 1.079 1130 D HN 0.373 nan 8.370 nan 0.000 0.496 1131 L N 3.697 125.003 121.223 0.138 0.000 2.456 1131 L HA -0.074 4.265 4.340 -0.003 0.000 0.224 1131 L C 2.306 179.293 176.870 0.194 0.000 1.148 1131 L CA 0.521 55.454 54.840 0.155 0.000 0.825 1131 L CB -0.106 41.971 42.059 0.030 0.000 0.937 1131 L HN 0.263 nan 8.230 nan 0.000 0.450 1132 R N -0.384 120.117 120.500 0.002 0.000 2.189 1132 R HA -0.029 4.309 4.340 -0.003 0.000 0.218 1132 R C 0.040 175.994 176.300 -0.576 0.000 1.074 1132 R CA 0.813 56.705 56.100 -0.348 0.000 0.991 1132 R CB 0.072 29.940 30.300 -0.720 0.000 0.883 1132 R HN 0.169 nan 8.270 nan 0.000 0.457 1133 F N 1.473 121.543 119.950 0.199 0.000 2.542 1133 F HA 0.315 4.840 4.527 -0.003 0.000 0.323 1133 F C -2.127 173.776 175.800 0.173 0.000 1.411 1133 F CA -3.112 54.971 58.000 0.139 0.000 1.124 1133 F CB 0.689 39.697 39.000 0.013 0.000 1.331 1133 F HN -0.192 nan 8.300 nan 0.000 0.560 1134 P HA 0.132 nan 4.420 nan 0.000 0.269 1134 P C -0.250 176.867 177.300 -0.306 0.000 1.215 1134 P CA -0.182 62.615 63.100 -0.504 0.000 0.780 1134 P CB 1.116 32.579 31.700 -0.394 0.000 0.898 1135 R N 1.605 121.835 120.500 -0.450 0.000 2.428 1135 R HA 0.498 4.836 4.340 -0.003 0.000 0.294 1135 R C -0.062 176.040 176.300 -0.330 0.000 1.000 1135 R CA -0.901 55.026 56.100 -0.289 0.000 0.960 1135 R CB 0.813 30.965 30.300 -0.248 0.000 1.076 1135 R HN 0.432 nan 8.270 nan 0.000 0.475 1136 I N 2.578 122.938 120.570 -0.350 0.000 2.307 1136 I HA 0.290 4.458 4.170 -0.003 0.000 0.289 1136 I C 0.082 175.905 176.117 -0.491 0.000 1.021 1136 I CA -0.426 60.561 61.300 -0.521 0.000 1.224 1136 I CB 1.010 38.447 38.000 -0.937 0.000 1.376 1136 I HN 0.631 nan 8.210 nan 0.000 0.470 1137 A N 7.228 129.853 122.820 -0.326 0.000 2.288 1137 A HA 0.744 5.062 4.320 -0.003 0.000 0.320 1137 A C -0.913 176.553 177.584 -0.196 0.000 1.217 1137 A CA -0.397 51.568 52.037 -0.121 0.000 0.840 1137 A CB 0.425 19.485 19.000 0.100 0.000 1.179 1137 A HN 0.414 nan 8.150 nan 0.000 0.504 1138 F N 1.685 121.583 119.950 -0.087 0.000 2.411 1138 F HA 0.595 5.120 4.527 -0.003 0.000 0.350 1138 F C -0.272 175.377 175.800 -0.252 0.000 1.114 1138 F CA -0.201 57.730 58.000 -0.115 0.000 1.135 1138 F CB 0.918 39.815 39.000 -0.172 0.000 1.120 1138 F HN 0.440 nan 8.300 nan 0.000 0.495 1139 F N 0.583 120.661 119.950 0.214 0.000 2.546 1139 F HA 0.423 4.948 4.527 -0.003 0.000 0.320 1139 F C 0.209 176.066 175.800 0.096 0.000 1.076 1139 F CA -1.142 56.932 58.000 0.124 0.000 0.928 1139 F CB 1.820 40.854 39.000 0.057 0.000 1.189 1139 F HN 0.393 nan 8.300 nan 0.000 0.465 1140 S N -0.004 115.832 115.700 0.228 0.000 2.549 1140 S HA 0.105 4.574 4.470 -0.003 0.000 0.286 1140 S C 0.741 175.437 174.600 0.160 0.000 1.314 1140 S CA -0.088 58.204 58.200 0.153 0.000 1.062 1140 S CB 1.007 64.268 63.200 0.101 0.000 0.865 1140 S HN 0.748 nan 8.310 nan 0.000 0.498 1141 S N 1.942 117.723 115.700 0.135 0.000 2.535 1141 S HA 0.236 4.705 4.470 -0.003 0.000 0.214 1141 S C 0.440 175.098 174.600 0.096 0.000 0.980 1141 S CA -0.550 57.725 58.200 0.124 0.000 0.907 1141 S CB -0.488 62.790 63.200 0.131 0.000 0.790 1141 S HN 1.021 nan 8.310 nan 0.000 0.510 1142 R N -0.703 119.847 120.500 0.083 0.000 2.741 1142 R HA 0.474 4.813 4.340 -0.003 0.000 0.274 1142 R C -2.294 174.041 176.300 0.059 0.000 1.029 1142 R CA -1.003 55.137 56.100 0.066 0.000 0.880 1142 R CB -0.219 30.114 30.300 0.055 0.000 1.264 1142 R HN -0.146 nan 8.270 nan 0.000 0.465 1143 D N 0.961 121.390 120.400 0.049 0.000 2.458 1143 D HA 0.213 4.851 4.640 -0.003 0.000 0.243 1143 D C -0.123 176.196 176.300 0.032 0.000 1.146 1143 D CA 0.481 54.506 54.000 0.041 0.000 0.877 1143 D CB 0.627 41.448 40.800 0.035 0.000 1.176 1143 D HN 0.304 nan 8.370 nan 0.000 0.461 1144 I N 2.445 123.031 120.570 0.027 0.000 2.412 1144 I HA 0.273 4.441 4.170 -0.003 0.000 0.296 1144 I C 0.805 176.927 176.117 0.008 0.000 0.987 1144 I CA -0.819 60.491 61.300 0.017 0.000 1.180 1144 I CB 1.386 39.395 38.000 0.015 0.000 1.340 1144 I HN -0.002 nan 8.210 nan 0.000 0.455 1145 R N 3.028 123.529 120.500 0.001 0.000 2.500 1145 R HA 0.402 4.740 4.340 -0.003 0.000 0.277 1145 R C -0.366 175.924 176.300 -0.017 0.000 1.026 1145 R CA -0.747 55.349 56.100 -0.005 0.000 1.058 1145 R CB 0.775 31.072 30.300 -0.006 0.000 1.078 1145 R HN 0.489 nan 8.270 nan 0.000 0.509 1146 T N 1.261 115.803 114.554 -0.020 0.000 2.905 1146 T HA 0.103 4.451 4.350 -0.003 0.000 0.299 1146 T C 1.343 176.013 174.700 -0.050 0.000 1.024 1146 T CA 1.432 63.512 62.100 -0.033 0.000 1.151 1146 T CB 0.538 69.389 68.868 -0.028 0.000 0.987 1146 T HN 0.901 nan 8.240 nan 0.000 0.535 1147 G N 2.768 111.522 108.800 -0.077 0.000 2.225 1147 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.254 1147 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.254 1147 G C 0.052 174.878 174.900 -0.124 0.000 0.988 1147 G CA 0.331 45.359 45.100 -0.120 0.000 0.625 1147 G HN 0.868 nan 8.290 nan 0.000 0.527 1148 E N 1.290 121.449 120.200 -0.069 0.000 2.376 1148 E HA 0.371 4.719 4.350 -0.003 0.000 0.266 1148 E C 0.499 177.084 176.600 -0.025 0.000 1.009 1148 E CA -0.236 56.142 56.400 -0.037 0.000 0.902 1148 E CB 0.250 29.941 29.700 -0.015 0.000 0.972 1148 E HN 0.443 nan 8.360 nan 0.000 0.439 1149 E N 4.331 124.544 120.200 0.022 0.000 2.376 1149 E HA 0.032 4.380 4.350 -0.003 0.000 0.266 1149 E C -0.573 176.066 176.600 0.066 0.000 1.009 1149 E CA -0.301 56.159 56.400 0.101 0.000 0.902 1149 E CB 0.557 30.376 29.700 0.198 0.000 0.972 1149 E HN 0.490 nan 8.360 nan 0.000 0.439 1150 L N 3.604 124.872 121.223 0.075 0.000 2.397 1150 L HA 0.513 4.852 4.340 -0.003 0.000 0.271 1150 L C 0.683 177.577 176.870 0.041 0.000 1.148 1150 L CA -0.116 54.748 54.840 0.040 0.000 0.825 1150 L CB 1.126 43.197 42.059 0.021 0.000 1.117 1150 L HN 0.665 nan 8.230 nan 0.000 0.456 1151 G N 2.222 111.034 108.800 0.020 0.000 2.703 1151 G HA2 0.585 4.543 3.960 -0.003 0.000 0.294 1151 G HA3 0.585 4.543 3.960 -0.003 0.000 0.294 1151 G C -1.543 173.396 174.900 0.067 0.000 1.451 1151 G CA -0.554 44.546 45.100 -0.000 0.000 0.869 1151 G HN 0.491 nan 8.290 nan 0.000 0.516 1152 F N -0.387 119.521 119.950 -0.069 0.000 2.618 1152 F HA 0.783 5.308 4.527 -0.003 0.000 0.332 1152 F C -0.594 175.241 175.800 0.058 0.000 1.061 1152 F CA -1.483 56.534 58.000 0.029 0.000 0.974 1152 F CB 1.899 40.973 39.000 0.124 0.000 1.310 1152 F HN 0.348 nan 8.300 nan 0.000 0.491 1153 D N 1.253 121.786 120.400 0.222 0.000 2.338 1153 D HA 0.074 4.712 4.640 -0.003 0.000 0.255 1153 D C 0.527 177.069 176.300 0.403 0.000 1.237 1153 D CA 0.069 54.205 54.000 0.227 0.000 0.883 1153 D CB 0.149 41.114 40.800 0.275 0.000 1.087 1153 D HN 0.506 nan 8.370 nan 0.000 0.485 1154 Y N 3.002 123.396 120.300 0.156 0.000 2.403 1154 Y HA 0.098 4.646 4.550 -0.003 0.000 0.291 1154 Y C 1.825 177.722 175.900 -0.007 0.000 1.143 1154 Y CA 0.799 58.786 58.100 -0.188 0.000 1.257 1154 Y CB -0.676 37.331 38.460 -0.755 0.000 0.984 1154 Y HN 0.645 nan 8.280 nan 0.000 0.550 1155 G N -0.017 108.984 108.800 0.334 0.000 2.690 1155 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.686 1155 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.686 1155 G C -0.011 175.060 174.900 0.285 0.000 1.277 1155 G CA -0.271 44.989 45.100 0.266 0.000 0.799 1155 G HN 0.128 nan 8.290 nan 0.000 0.613 1156 D N -0.208 120.344 120.400 0.254 0.000 2.218 1156 D HA -0.075 4.564 4.640 -0.003 0.000 0.204 1156 D C 2.387 178.797 176.300 0.183 0.000 0.976 1156 D CA 1.093 55.251 54.000 0.262 0.000 0.853 1156 D CB 0.000 40.931 40.800 0.218 0.000 0.939 1156 D HN 0.500 nan 8.370 nan 0.000 0.481 1157 R N 0.402 120.975 120.500 0.121 0.000 2.070 1157 R HA -0.176 4.162 4.340 -0.003 0.000 0.232 1157 R C 2.180 178.492 176.300 0.020 0.000 1.138 1157 R CA 1.036 57.170 56.100 0.057 0.000 0.936 1157 R CB -1.160 29.156 30.300 0.026 0.000 0.839 1157 R HN 0.248 nan 8.270 nan 0.000 0.429 1158 F N 0.287 120.149 119.950 -0.147 0.000 2.085 1158 F HA -0.279 4.246 4.527 -0.003 0.000 0.299 1158 F C 1.876 177.457 175.800 -0.365 0.000 1.096 1158 F CA 2.394 60.213 58.000 -0.300 0.000 1.227 1158 F CB -0.613 38.140 39.000 -0.412 0.000 0.983 1158 F HN 0.120 nan 8.300 nan 0.000 0.482 1159 W N 0.694 121.943 121.300 -0.087 0.000 2.436 1159 W HA -0.109 4.550 4.660 -0.003 0.000 0.284 1159 W C 2.282 178.659 176.519 -0.236 0.000 1.225 1159 W CA 0.710 57.889 57.345 -0.277 0.000 1.271 1159 W CB -0.403 28.738 29.460 -0.532 0.000 1.114 1159 W HN -0.031 nan 8.180 nan 0.000 0.559 1160 D N 0.475 120.909 120.400 0.056 0.000 2.104 1160 D HA -0.197 4.442 4.640 -0.003 0.000 0.194 1160 D C 1.974 178.231 176.300 -0.072 0.000 0.994 1160 D CA 1.581 55.586 54.000 0.009 0.000 0.830 1160 D CB -0.614 40.195 40.800 0.016 0.000 0.959 1160 D HN 0.172 nan 8.370 nan 0.000 0.452 1161 I N 0.387 120.862 120.570 -0.157 0.000 2.286 1161 I HA -0.173 3.995 4.170 -0.003 0.000 0.245 1161 I C 2.185 178.181 176.117 -0.202 0.000 1.104 1161 I CA 0.999 62.193 61.300 -0.177 0.000 1.397 1161 I CB 0.083 37.940 38.000 -0.238 0.000 1.072 1161 I HN -0.140 nan 8.210 nan 0.000 0.417 1162 K N 0.205 120.335 120.400 -0.451 0.000 2.323 1162 K HA 0.096 4.415 4.320 -0.003 0.000 0.197 1162 K C 2.175 178.472 176.600 -0.505 0.000 1.043 1162 K CA 1.100 57.003 56.287 -0.640 0.000 0.997 1162 K CB -0.059 31.601 32.500 -1.399 0.000 0.807 1162 K HN 0.340 nan 8.250 nan 0.000 0.497 1163 S N 1.169 116.742 115.700 -0.211 0.000 2.442 1163 S HA -0.136 4.332 4.470 -0.003 0.000 0.236 1163 S C 2.160 176.683 174.600 -0.128 0.000 1.007 1163 S CA 1.501 59.665 58.200 -0.059 0.000 0.965 1163 S CB -0.335 62.911 63.200 0.077 0.000 0.773 1163 S HN 0.292 nan 8.310 nan 0.000 0.504 1164 K N 0.239 120.519 120.400 -0.201 0.000 2.362 1164 K HA 0.105 4.423 4.320 -0.003 0.000 0.200 1164 K C 1.530 177.864 176.600 -0.444 0.000 1.046 1164 K CA 1.249 57.338 56.287 -0.330 0.000 0.952 1164 K CB -1.081 31.147 32.500 -0.454 0.000 0.753 1164 K HN 0.790 nan 8.250 nan 0.000 0.466 1165 Y N -1.030 119.159 120.300 -0.186 0.000 2.558 1165 Y HA 0.332 4.880 4.550 -0.003 0.000 0.273 1165 Y C 0.585 176.540 175.900 0.092 0.000 1.100 1165 Y CA -0.366 57.692 58.100 -0.071 0.000 1.276 1165 Y CB 0.608 39.023 38.460 -0.075 0.000 1.196 1165 Y HN 0.345 nan 8.280 nan 0.000 0.527 1166 F N -2.344 117.724 119.950 0.197 0.000 2.741 1166 F HA 0.661 5.186 4.527 -0.003 0.000 0.311 1166 F C -0.795 175.158 175.800 0.255 0.000 1.149 1166 F CA -1.576 56.530 58.000 0.178 0.000 0.930 1166 F CB 0.771 39.871 39.000 0.166 0.000 1.312 1166 F HN -0.218 nan 8.300 nan 0.000 0.450 1167 T N -1.696 113.137 114.554 0.464 0.000 2.926 1167 T HA 0.512 4.860 4.350 -0.003 0.000 0.289 1167 T C -0.804 174.116 174.700 0.366 0.000 1.054 1167 T CA -0.967 61.318 62.100 0.308 0.000 1.015 1167 T CB 1.447 70.379 68.868 0.106 0.000 1.167 1167 T HN 1.110 nan 8.240 nan 0.000 0.526 1168 C N 1.921 121.237 119.300 0.027 0.000 2.632 1168 C HA 0.295 4.754 4.460 -0.003 0.000 0.415 1168 C C 1.073 176.109 174.990 0.076 0.000 1.332 1168 C CA -0.153 58.879 59.018 0.023 0.000 1.874 1168 C CB -0.771 26.758 27.740 -0.351 0.000 2.596 1168 C HN 0.829 nan 8.230 nan 0.000 0.590 1169 Q N 3.865 123.741 119.800 0.128 0.000 2.175 1169 Q HA 0.074 4.413 4.340 -0.003 0.000 0.225 1169 Q C 1.669 177.696 176.000 0.046 0.000 0.837 1169 Q CA 0.112 55.956 55.803 0.069 0.000 1.032 1169 Q CB -0.079 28.697 28.738 0.063 0.000 1.137 1169 Q HN 1.058 nan 8.270 nan 0.000 0.483 1170 C N -1.566 117.763 119.300 0.049 0.000 2.419 1170 C HA 0.171 4.629 4.460 -0.003 0.000 0.281 1170 C C 1.806 176.800 174.990 0.006 0.000 1.336 1170 C CA 0.783 59.816 59.018 0.025 0.000 1.770 1170 C CB -0.939 26.809 27.740 0.014 0.000 1.929 1170 C HN 0.665 nan 8.230 nan 0.000 0.509 1171 G N 0.312 109.113 108.800 0.001 0.000 2.199 1171 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.254 1171 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.254 1171 G C 0.342 175.235 174.900 -0.011 0.000 0.982 1171 G CA 0.656 45.754 45.100 -0.004 0.000 0.632 1171 G HN 1.220 nan 8.290 nan 0.000 0.529 1172 S N 0.400 116.090 115.700 -0.017 0.000 2.576 1172 S HA 0.529 4.997 4.470 -0.003 0.000 0.276 1172 S C 1.659 176.243 174.600 -0.027 0.000 1.339 1172 S CA 1.284 59.471 58.200 -0.021 0.000 1.039 1172 S CB 1.118 64.302 63.200 -0.025 0.000 0.902 1172 S HN 1.471 nan 8.310 nan 0.000 0.516 1173 E N 3.008 123.194 120.200 -0.024 0.000 2.204 1173 E HA -0.061 4.287 4.350 -0.003 0.000 0.195 1173 E C 1.854 178.433 176.600 -0.035 0.000 0.990 1173 E CA 1.754 58.138 56.400 -0.027 0.000 0.821 1173 E CB -1.217 28.471 29.700 -0.020 0.000 0.750 1173 E HN 0.927 nan 8.360 nan 0.000 0.477 1174 K N -0.379 120.000 120.400 -0.035 0.000 2.458 1174 K HA 0.361 4.680 4.320 -0.003 0.000 0.194 1174 K C 0.977 177.539 176.600 -0.064 0.000 1.024 1174 K CA 0.296 56.558 56.287 -0.043 0.000 1.108 1174 K CB -1.585 30.898 32.500 -0.029 0.000 0.846 1174 K HN 0.569 nan 8.250 nan 0.000 0.518 1175 C N 1.535 120.793 119.300 -0.070 0.000 2.596 1175 C HA 0.451 4.909 4.460 -0.003 0.000 0.414 1175 C C 1.824 176.708 174.990 -0.177 0.000 1.396 1175 C CA 1.018 59.976 59.018 -0.100 0.000 1.698 1175 C CB -0.255 27.435 27.740 -0.084 0.000 2.572 1175 C HN 0.703 nan 8.230 nan 0.000 0.604 1176 K N 3.308 123.530 120.400 -0.298 0.000 2.355 1176 K HA 0.171 4.490 4.320 -0.003 0.000 0.198 1176 K C 1.129 177.258 176.600 -0.785 0.000 1.039 1176 K CA 0.576 56.550 56.287 -0.521 0.000 1.075 1176 K CB -0.146 31.984 32.500 -0.616 0.000 0.870 1176 K HN 0.949 nan 8.250 nan 0.000 0.540 1177 H N -0.110 118.725 119.070 -0.391 0.000 2.916 1177 H HA 0.165 4.720 4.556 -0.003 0.000 0.262 1177 H C 0.197 175.250 175.328 -0.458 0.000 1.178 1177 H CA 0.249 55.929 56.048 -0.615 0.000 1.090 1177 H CB 0.408 29.289 29.762 -1.468 0.000 1.657 1177 H HN 0.438 nan 8.280 nan 0.000 0.601 1178 S N 0.113 115.693 115.700 -0.201 0.000 2.614 1178 S HA 0.390 4.859 4.470 -0.003 0.000 0.265 1178 S C 1.764 176.319 174.600 -0.076 0.000 1.303 1178 S CA -0.044 58.090 58.200 -0.109 0.000 1.000 1178 S CB 1.955 65.109 63.200 -0.077 0.000 0.935 1178 S HN 0.253 nan 8.310 nan 0.000 0.551 1179 A N 1.458 124.258 122.820 -0.033 0.000 1.927 1179 A HA -0.060 4.259 4.320 -0.003 0.000 0.220 1179 A C 2.410 179.973 177.584 -0.035 0.000 1.185 1179 A CA 2.436 54.459 52.037 -0.022 0.000 0.639 1179 A CB -2.084 16.915 19.000 -0.002 0.000 0.820 1179 A HN 1.233 nan 8.150 nan 0.000 0.451 1180 E N -0.549 119.628 120.200 -0.038 0.000 2.031 1180 E HA 0.013 4.361 4.350 -0.003 0.000 0.193 1180 E C 2.361 178.927 176.600 -0.055 0.000 0.994 1180 E CA 2.152 58.527 56.400 -0.041 0.000 0.800 1180 E CB -1.231 28.447 29.700 -0.038 0.000 0.752 1180 E HN 1.116 nan 8.360 nan 0.000 0.447 1181 A N 0.311 123.085 122.820 -0.077 0.000 1.933 1181 A HA 0.045 4.363 4.320 -0.003 0.000 0.218 1181 A C 2.491 180.017 177.584 -0.096 0.000 1.175 1181 A CA 1.492 53.469 52.037 -0.100 0.000 0.628 1181 A CB -0.390 18.521 19.000 -0.148 0.000 0.814 1181 A HN 0.515 nan 8.150 nan 0.000 0.444 1182 I N -0.393 120.125 120.570 -0.087 0.000 2.252 1182 I HA -0.235 3.934 4.170 -0.003 0.000 0.245 1182 I C 2.926 179.014 176.117 -0.050 0.000 1.102 1182 I CA 0.964 62.225 61.300 -0.066 0.000 1.385 1182 I CB -0.305 37.664 38.000 -0.052 0.000 1.064 1182 I HN 0.345 nan 8.210 nan 0.000 0.414 1183 A N 0.937 123.730 122.820 -0.045 0.000 1.930 1183 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 1183 A C 2.285 179.848 177.584 -0.036 0.000 1.175 1183 A CA 1.274 53.289 52.037 -0.036 0.000 0.627 1183 A CB -0.775 18.207 19.000 -0.031 0.000 0.815 1183 A HN 0.360 nan 8.150 nan 0.000 0.443 1184 L N -0.706 120.492 121.223 -0.041 0.000 2.083 1184 L HA -0.170 4.169 4.340 -0.003 0.000 0.209 1184 L C 3.155 180.002 176.870 -0.039 0.000 1.083 1184 L CA 1.684 56.500 54.840 -0.039 0.000 0.752 1184 L CB -0.672 41.360 42.059 -0.045 0.000 0.899 1184 L HN 0.606 nan 8.230 nan 0.000 0.433 1185 E N -0.187 119.986 120.200 -0.045 0.000 2.107 1185 E HA -0.192 4.156 4.350 -0.003 0.000 0.191 1185 E C 2.220 178.801 176.600 -0.032 0.000 0.982 1185 E CA 1.432 57.807 56.400 -0.041 0.000 0.809 1185 E CB -1.010 28.661 29.700 -0.050 0.000 0.756 1185 E HN 0.603 nan 8.360 nan 0.000 0.459 1186 Q N 0.130 119.912 119.800 -0.031 0.000 2.084 1186 Q HA -0.074 4.264 4.340 -0.003 0.000 0.202 1186 Q C 2.561 178.547 176.000 -0.024 0.000 0.978 1186 Q CA 2.273 58.060 55.803 -0.026 0.000 0.844 1186 Q CB -0.990 27.731 28.738 -0.028 0.000 0.898 1186 Q HN 0.684 nan 8.270 nan 0.000 0.426 1187 S N -0.159 115.527 115.700 -0.024 0.000 2.355 1187 S HA -0.111 4.357 4.470 -0.003 0.000 0.222 1187 S C 2.398 176.986 174.600 -0.020 0.000 1.031 1187 S CA 2.044 60.231 58.200 -0.021 0.000 0.993 1187 S CB -0.470 62.717 63.200 -0.022 0.000 0.859 1187 S HN 0.871 nan 8.310 nan 0.000 0.453 1188 R N 0.557 121.044 120.500 -0.022 0.000 2.293 1188 R HA 0.243 4.582 4.340 -0.003 0.000 0.219 1188 R C 2.470 178.759 176.300 -0.018 0.000 1.091 1188 R CA 1.543 57.631 56.100 -0.021 0.000 1.004 1188 R CB -2.199 28.087 30.300 -0.024 0.000 0.865 1188 R HN 0.741 nan 8.270 nan 0.000 0.469 1189 L N -0.832 120.380 121.223 -0.018 0.000 2.217 1189 L HA 0.661 4.999 4.340 -0.003 0.000 0.211 1189 L C 2.102 178.964 176.870 -0.014 0.000 1.107 1189 L CA 1.346 56.176 54.840 -0.016 0.000 0.783 1189 L CB -1.540 40.509 42.059 -0.016 0.000 0.919 1189 L HN 0.835 nan 8.230 nan 0.000 0.442 1190 A N 0.000 122.812 122.820 -0.014 0.000 2.254 1190 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 1190 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1190 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 1190 A HN 0.000 nan 8.150 nan 0.000 0.486