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 1atz_1_A DATA FIRST_RESID 925 DATA SEQUENCE QPLDVILLLD GSSSFPASYF DEMKSFAKAF ISKANIGPRL TQVSVLQYGS DATA SEQUENCE ITTIDVPWNV VPEKAHLLSL VDVMQREGGP SQIGDALGFA VRYLTSEMHG DATA SEQUENCE ARPGASKAVV ILVTDVSVDS VDAAADAARS NRVTVFPIGI GDRYDAAQLR DATA SEQUENCE ILAGPAGDSN VVKLQRIEDL PTMVTLGNSF LHKL 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 925 Q HA 0.000 nan 4.340 nan 0.000 0.214 925 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 925 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 925 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 926 P HA 0.398 nan 4.420 nan 0.000 0.268 926 P C -0.938 176.351 177.300 -0.018 0.000 1.204 926 P CA -0.224 62.862 63.100 -0.023 0.000 0.768 926 P CB 0.281 31.957 31.700 -0.039 0.000 0.842 927 L N 3.037 124.256 121.223 -0.007 0.000 2.439 927 L HA 0.463 4.800 4.340 -0.005 0.000 0.270 927 L C -1.398 175.484 176.870 0.020 0.000 0.972 927 L CA -0.331 54.519 54.840 0.016 0.000 0.836 927 L CB 1.850 43.937 42.059 0.047 0.000 1.255 927 L HN 0.124 nan 8.230 nan 0.000 0.404 928 D N 3.988 124.381 120.400 -0.012 0.000 2.329 928 D HA 0.446 5.083 4.640 -0.005 0.000 0.232 928 D C -0.954 175.467 176.300 0.202 0.000 1.088 928 D CA 0.264 54.237 54.000 -0.044 0.000 0.835 928 D CB 2.265 42.828 40.800 -0.394 0.000 1.078 928 D HN 0.337 nan 8.370 nan 0.000 0.495 929 V N 4.236 124.369 119.914 0.364 0.000 2.588 929 V HA 0.509 4.626 4.120 -0.005 0.000 0.304 929 V C -0.779 175.491 176.094 0.293 0.000 1.042 929 V CA -0.661 61.823 62.300 0.307 0.000 0.877 929 V CB 1.640 33.586 31.823 0.206 0.000 0.996 929 V HN 0.411 nan 8.190 nan 0.000 0.425 930 I N 6.978 127.681 120.570 0.223 0.000 2.359 930 I HA 0.405 4.572 4.170 -0.005 0.000 0.294 930 I C -0.519 175.615 176.117 0.029 0.000 0.987 930 I CA -0.573 60.783 61.300 0.093 0.000 1.225 930 I CB 1.698 39.794 38.000 0.159 0.000 1.366 930 I HN 0.427 nan 8.210 nan 0.000 0.466 931 L N 7.309 128.503 121.223 -0.049 0.000 2.264 931 L HA 0.327 4.664 4.340 -0.005 0.000 0.287 931 L C -0.582 176.313 176.870 0.042 0.000 1.039 931 L CA -0.657 54.165 54.840 -0.029 0.000 0.829 931 L CB 1.095 43.078 42.059 -0.127 0.000 1.211 931 L HN 0.403 nan 8.230 nan 0.000 0.427 932 L N 5.894 127.178 121.223 0.103 0.000 2.288 932 L HA 0.384 4.721 4.340 -0.005 0.000 0.283 932 L C -0.135 176.826 176.870 0.152 0.000 1.072 932 L CA 0.041 54.968 54.840 0.145 0.000 0.862 932 L CB 0.362 42.536 42.059 0.193 0.000 1.245 932 L HN 0.394 nan 8.230 nan 0.000 0.432 933 L N 2.981 124.255 121.223 0.085 0.000 2.417 933 L HA 0.277 4.614 4.340 -0.005 0.000 0.268 933 L C 0.252 177.052 176.870 -0.117 0.000 1.158 933 L CA -0.520 54.329 54.840 0.015 0.000 0.819 933 L CB 0.547 42.597 42.059 -0.014 0.000 1.112 933 L HN 0.495 nan 8.230 nan 0.000 0.458 934 D N 1.660 121.939 120.400 -0.201 0.000 2.393 934 D HA 0.170 4.807 4.640 -0.005 0.000 0.232 934 D C 0.653 176.815 176.300 -0.230 0.000 1.192 934 D CA -0.173 53.479 54.000 -0.580 0.000 0.882 934 D CB 1.443 42.100 40.800 -0.239 0.000 1.038 934 D HN 0.656 nan 8.370 nan 0.000 0.499 935 G N 2.540 111.106 108.800 -0.390 0.000 3.523 935 G HA2 0.098 4.055 3.960 -0.005 0.000 0.270 935 G HA3 0.098 4.055 3.960 -0.005 0.000 0.270 935 G C 0.681 175.397 174.900 -0.307 0.000 1.134 935 G CA -0.085 44.825 45.100 -0.317 0.000 0.825 935 G HN 0.483 nan 8.290 nan 0.000 0.534 936 S N -0.666 114.885 115.700 -0.249 0.000 2.617 936 S HA 0.284 4.751 4.470 -0.005 0.000 0.259 936 S C 1.107 175.633 174.600 -0.124 0.000 1.301 936 S CA 0.013 58.129 58.200 -0.140 0.000 0.984 936 S CB 1.457 64.623 63.200 -0.057 0.000 0.954 936 S HN -0.034 nan 8.310 nan 0.000 0.572 937 S N 0.787 116.421 115.700 -0.111 0.000 2.660 937 S HA 0.086 4.553 4.470 -0.005 0.000 0.227 937 S C 1.828 176.335 174.600 -0.155 0.000 0.948 937 S CA 0.090 58.216 58.200 -0.122 0.000 0.948 937 S CB -0.562 62.570 63.200 -0.112 0.000 0.779 937 S HN 0.811 nan 8.310 nan 0.000 0.487 938 S N 1.211 116.813 115.700 -0.163 0.000 2.359 938 S HA 0.002 4.469 4.470 -0.005 0.000 0.224 938 S C 0.346 174.574 174.600 -0.619 0.000 1.035 938 S CA 0.750 58.748 58.200 -0.337 0.000 1.018 938 S CB -0.383 62.665 63.200 -0.253 0.000 0.876 938 S HN 0.381 nan 8.310 nan 0.000 0.448 939 F N 1.608 121.389 119.950 -0.282 0.000 2.639 939 F HA 0.665 5.187 4.527 -0.010 0.000 0.339 939 F C -2.444 173.148 175.800 -0.346 0.000 1.071 939 F CA -2.642 55.059 58.000 -0.498 0.000 0.994 939 F CB 0.320 38.581 39.000 -1.231 0.000 1.341 939 F HN -0.136 nan 8.300 nan 0.000 0.498 940 P HA 0.076 nan 4.420 nan 0.000 0.269 940 P C -0.058 177.301 177.300 0.099 0.000 1.217 940 P CA 0.240 63.353 63.100 0.022 0.000 0.783 940 P CB 0.545 32.296 31.700 0.085 0.000 0.898 941 A N 1.643 124.515 122.820 0.087 0.000 2.024 941 A HA -0.192 4.125 4.320 -0.005 0.000 0.220 941 A C 2.100 179.807 177.584 0.204 0.000 1.164 941 A CA 2.100 54.211 52.037 0.123 0.000 0.643 941 A CB -1.677 17.365 19.000 0.069 0.000 0.806 941 A HN 0.628 nan 8.150 nan 0.000 0.451 942 S N -1.555 114.263 115.700 0.197 0.000 2.419 942 S HA -0.213 4.254 4.470 -0.005 0.000 0.235 942 S C 1.771 176.505 174.600 0.223 0.000 1.019 942 S CA 1.371 59.682 58.200 0.184 0.000 0.982 942 S CB -0.749 62.541 63.200 0.151 0.000 0.789 942 S HN 0.535 nan 8.310 nan 0.000 0.490 943 Y N 0.826 121.167 120.300 0.069 0.000 2.145 943 Y HA 0.044 4.590 4.550 -0.007 0.000 0.286 943 Y C 2.145 178.079 175.900 0.056 0.000 1.145 943 Y CA 0.642 58.760 58.100 0.030 0.000 1.148 943 Y CB -0.998 37.489 38.460 0.046 0.000 0.981 943 Y HN 0.360 nan 8.280 nan 0.000 0.507 944 F N 1.075 121.107 119.950 0.137 0.000 2.216 944 F HA -0.223 4.300 4.527 -0.006 0.000 0.300 944 F C 1.925 177.739 175.800 0.023 0.000 1.085 944 F CA 1.621 59.648 58.000 0.044 0.000 1.326 944 F CB -0.326 38.685 39.000 0.018 0.000 1.027 944 F HN 0.029 nan 8.300 nan 0.000 0.497 945 D N 0.145 120.598 120.400 0.089 0.000 2.117 945 D HA -0.163 4.474 4.640 -0.005 0.000 0.197 945 D C 2.144 178.398 176.300 -0.077 0.000 0.987 945 D CA 1.257 55.253 54.000 -0.006 0.000 0.829 945 D CB -0.316 40.511 40.800 0.044 0.000 0.961 945 D HN 0.373 nan 8.370 nan 0.000 0.460 946 E N 0.177 120.333 120.200 -0.073 0.000 2.150 946 E HA -0.078 4.269 4.350 -0.005 0.000 0.193 946 E C 2.245 178.783 176.600 -0.103 0.000 0.985 946 E CA 0.465 56.806 56.400 -0.098 0.000 0.814 946 E CB -0.201 29.405 29.700 -0.157 0.000 0.752 946 E HN 0.434 nan 8.360 nan 0.000 0.466 947 M N 0.396 119.892 119.600 -0.173 0.000 2.175 947 M HA -0.124 4.353 4.480 -0.005 0.000 0.264 947 M C 2.157 178.357 176.300 -0.168 0.000 1.063 947 M CA 1.302 56.485 55.300 -0.195 0.000 1.119 947 M CB -0.220 32.191 32.600 -0.316 0.000 1.377 947 M HN -0.068 nan 8.290 nan 0.000 0.415 948 K N -0.069 120.148 120.400 -0.304 0.000 2.057 948 K HA -0.059 4.258 4.320 -0.005 0.000 0.206 948 K C 2.158 178.707 176.600 -0.085 0.000 1.050 948 K CA 1.462 57.610 56.287 -0.232 0.000 0.935 948 K CB -0.129 32.225 32.500 -0.244 0.000 0.715 948 K HN 0.168 nan 8.250 nan 0.000 0.439 949 S N 0.801 116.471 115.700 -0.049 0.000 2.382 949 S HA -0.138 4.329 4.470 -0.005 0.000 0.228 949 S C 1.587 176.211 174.600 0.039 0.000 1.027 949 S CA 1.057 59.252 58.200 -0.008 0.000 0.991 949 S CB -0.298 62.897 63.200 -0.008 0.000 0.823 949 S HN 0.314 nan 8.310 nan 0.000 0.469 950 F N 2.717 122.615 119.950 -0.086 0.000 2.095 950 F HA -0.134 4.392 4.527 -0.003 0.000 0.298 950 F C 2.291 178.096 175.800 0.007 0.000 1.104 950 F CA 1.198 59.169 58.000 -0.048 0.000 1.232 950 F CB -0.775 38.169 39.000 -0.093 0.000 0.987 950 F HN 0.171 nan 8.300 nan 0.000 0.475 951 A N 0.353 123.165 122.820 -0.014 0.000 1.902 951 A HA -0.203 4.114 4.320 -0.005 0.000 0.217 951 A C 2.242 179.776 177.584 -0.083 0.000 1.181 951 A CA 1.952 53.918 52.037 -0.119 0.000 0.623 951 A CB -0.723 18.244 19.000 -0.055 0.000 0.818 951 A HN 0.495 nan 8.150 nan 0.000 0.443 952 K N -0.346 120.022 120.400 -0.053 0.000 2.057 952 K HA -0.021 4.296 4.320 -0.005 0.000 0.207 952 K C 2.303 178.884 176.600 -0.032 0.000 1.049 952 K CA 1.111 57.379 56.287 -0.032 0.000 0.931 952 K CB -0.310 32.173 32.500 -0.028 0.000 0.714 952 K HN 0.436 nan 8.250 nan 0.000 0.440 953 A N 0.910 123.698 122.820 -0.054 0.000 1.898 953 A HA -0.166 4.151 4.320 -0.005 0.000 0.216 953 A C 1.996 179.531 177.584 -0.082 0.000 1.181 953 A CA 1.097 53.095 52.037 -0.065 0.000 0.620 953 A CB -0.670 18.292 19.000 -0.062 0.000 0.819 953 A HN 0.326 nan 8.150 nan 0.000 0.442 954 F N 0.690 120.461 119.950 -0.297 0.000 2.095 954 F HA -0.179 4.345 4.527 -0.006 0.000 0.298 954 F C 2.001 177.702 175.800 -0.164 0.000 1.104 954 F CA 1.811 59.635 58.000 -0.292 0.000 1.232 954 F CB -0.270 38.448 39.000 -0.470 0.000 0.987 954 F HN 0.182 nan 8.300 nan 0.000 0.475 955 I N -0.771 119.905 120.570 0.178 0.000 2.226 955 I HA -0.338 3.829 4.170 -0.005 0.000 0.245 955 I C 2.460 178.585 176.117 0.013 0.000 1.100 955 I CA 1.558 62.929 61.300 0.118 0.000 1.374 955 I CB -0.699 37.349 38.000 0.079 0.000 1.057 955 I HN 0.054 nan 8.210 nan 0.000 0.413 956 S N 0.268 115.956 115.700 -0.019 0.000 2.399 956 S HA -0.116 4.351 4.470 -0.005 0.000 0.231 956 S C 1.888 176.446 174.600 -0.070 0.000 1.022 956 S CA 1.105 59.284 58.200 -0.036 0.000 0.983 956 S CB -0.035 63.144 63.200 -0.034 0.000 0.803 956 S HN 0.302 nan 8.310 nan 0.000 0.480 957 K N 1.275 121.599 120.400 -0.128 0.000 2.314 957 K HA 0.314 4.631 4.320 -0.005 0.000 0.198 957 K C 0.818 177.295 176.600 -0.206 0.000 1.045 957 K CA 0.130 56.313 56.287 -0.173 0.000 0.988 957 K CB -0.472 31.890 32.500 -0.231 0.000 0.783 957 K HN 0.303 nan 8.250 nan 0.000 0.484 958 A N 2.154 124.832 122.820 -0.236 0.000 2.498 958 A HA 0.001 4.318 4.320 -0.005 0.000 0.239 958 A C 0.190 177.722 177.584 -0.087 0.000 1.068 958 A CA -0.106 51.807 52.037 -0.206 0.000 0.766 958 A CB -0.320 18.608 19.000 -0.120 0.000 1.003 958 A HN 0.385 nan 8.150 nan 0.000 0.497 959 N N 2.619 121.279 118.700 -0.066 0.000 2.807 959 N HA 0.244 4.981 4.740 -0.005 0.000 0.259 959 N C -0.549 174.960 175.510 -0.002 0.000 1.149 959 N CA -0.323 52.709 53.050 -0.030 0.000 1.042 959 N CB -0.167 38.304 38.487 -0.027 0.000 1.367 959 N HN 0.586 nan 8.380 nan 0.000 0.516 960 I N 1.914 122.492 120.570 0.013 0.000 2.575 960 I HA 0.381 4.548 4.170 -0.005 0.000 0.285 960 I C 1.062 177.198 176.117 0.032 0.000 1.085 960 I CA -0.025 61.298 61.300 0.039 0.000 1.403 960 I CB 1.251 39.285 38.000 0.057 0.000 1.409 960 I HN 0.507 nan 8.210 nan 0.000 0.557 961 G N 5.801 114.623 108.800 0.037 0.000 2.340 961 G HA2 0.136 4.093 3.960 -0.005 0.000 0.300 961 G HA3 0.136 4.093 3.960 -0.005 0.000 0.300 961 G C -2.534 172.378 174.900 0.019 0.000 1.488 961 G CA -0.643 44.472 45.100 0.026 0.000 0.878 961 G HN 0.323 nan 8.290 nan 0.000 0.618 962 P HA -0.180 nan 4.420 nan 0.000 0.218 962 P C 1.002 178.295 177.300 -0.012 0.000 1.154 962 P CA 1.352 64.452 63.100 0.001 0.000 0.872 962 P CB 0.165 31.866 31.700 0.001 0.000 0.790 963 R N -1.894 118.600 120.500 -0.010 0.000 2.546 963 R HA 0.406 4.743 4.340 -0.005 0.000 0.320 963 R C 1.239 177.530 176.300 -0.014 0.000 1.021 963 R CA -0.043 56.047 56.100 -0.017 0.000 1.088 963 R CB -0.241 30.050 30.300 -0.015 0.000 1.278 963 R HN 0.252 nan 8.270 nan 0.000 0.557 964 L N -1.507 119.712 121.223 -0.006 0.000 2.777 964 L HA 0.475 4.811 4.340 -0.005 0.000 0.218 964 L C 0.096 176.972 176.870 0.009 0.000 1.960 964 L CA -0.898 53.942 54.840 -0.001 0.000 2.783 964 L CB 0.186 42.247 42.059 0.002 0.000 2.715 964 L HN -0.176 nan 8.230 nan 0.000 0.652 965 T N 0.648 115.217 114.554 0.026 0.000 2.882 965 T HA 0.301 4.648 4.350 -0.005 0.000 0.287 965 T C -0.615 174.140 174.700 0.091 0.000 0.992 965 T CA -0.230 61.904 62.100 0.058 0.000 1.076 965 T CB 1.303 70.209 68.868 0.064 0.000 0.961 965 T HN 0.269 nan 8.240 nan 0.000 0.490 966 Q N 2.327 122.205 119.800 0.130 0.000 2.321 966 Q HA 0.588 4.925 4.340 -0.005 0.000 0.270 966 Q C -1.803 174.407 176.000 0.350 0.000 1.032 966 Q CA -0.650 55.275 55.803 0.203 0.000 0.784 966 Q CB 1.351 30.174 28.738 0.141 0.000 1.264 966 Q HN 0.468 nan 8.270 nan 0.000 0.448 967 V N 3.002 123.108 119.914 0.321 0.000 2.495 967 V HA 0.567 4.684 4.120 -0.005 0.000 0.298 967 V C -0.296 175.890 176.094 0.154 0.000 1.031 967 V CA -0.561 61.898 62.300 0.266 0.000 0.871 967 V CB 1.533 33.480 31.823 0.206 0.000 0.988 967 V HN 0.879 nan 8.190 nan 0.000 0.432 968 S N 3.644 119.327 115.700 -0.028 0.000 2.607 968 S HA 0.886 5.353 4.470 -0.005 0.000 0.303 968 S C -0.947 173.558 174.600 -0.159 0.000 1.086 968 S CA -0.779 57.280 58.200 -0.235 0.000 0.995 968 S CB 2.130 64.856 63.200 -0.789 0.000 1.084 968 S HN 0.446 nan 8.310 nan 0.000 0.507 969 V N 2.244 122.083 119.914 -0.125 0.000 2.483 969 V HA 0.567 4.684 4.120 -0.005 0.000 0.297 969 V C -1.086 174.964 176.094 -0.073 0.000 1.027 969 V CA -0.541 61.709 62.300 -0.083 0.000 0.855 969 V CB 1.048 32.831 31.823 -0.066 0.000 0.995 969 V HN 0.816 nan 8.190 nan 0.000 0.424 970 L N 4.111 125.309 121.223 -0.042 0.000 2.279 970 L HA 0.791 5.128 4.340 -0.005 0.000 0.262 970 L C -0.184 176.698 176.870 0.019 0.000 1.019 970 L CA -0.311 54.505 54.840 -0.040 0.000 0.823 970 L CB 2.109 44.150 42.059 -0.031 0.000 1.358 970 L HN 0.878 nan 8.230 nan 0.000 0.432 971 Q N 0.357 120.160 119.800 0.006 0.000 2.379 971 Q HA 0.660 4.997 4.340 -0.005 0.000 0.278 971 Q C -1.787 174.216 176.000 0.005 0.000 1.068 971 Q CA -0.940 54.888 55.803 0.042 0.000 0.816 971 Q CB 2.287 31.104 28.738 0.131 0.000 1.387 971 Q HN 0.483 nan 8.270 nan 0.000 0.413 972 Y N -0.644 119.633 120.300 -0.038 0.000 2.562 972 Y HA 0.972 5.518 4.550 -0.007 0.000 0.343 972 Y C 0.025 175.883 175.900 -0.070 0.000 1.025 972 Y CA -0.186 57.862 58.100 -0.087 0.000 1.082 972 Y CB 1.976 40.394 38.460 -0.070 0.000 1.264 972 Y HN 0.959 nan 8.280 nan 0.000 0.478 973 G N 0.225 109.104 108.800 0.132 0.000 2.825 973 G HA2 0.074 4.031 3.960 -0.005 0.000 0.100 973 G HA3 0.074 4.031 3.960 -0.005 0.000 0.100 973 G C 0.129 175.055 174.900 0.042 0.000 1.195 973 G CA -0.077 45.049 45.100 0.044 0.000 1.317 973 G HN 0.567 nan 8.290 nan 0.000 0.632 974 S N -0.318 115.371 115.700 -0.019 0.000 2.400 974 S HA 0.130 4.597 4.470 -0.005 0.000 0.232 974 S C 0.585 175.167 174.600 -0.029 0.000 1.025 974 S CA 1.556 59.742 58.200 -0.023 0.000 0.993 974 S CB -0.092 63.083 63.200 -0.041 0.000 0.808 974 S HN 0.409 nan 8.310 nan 0.000 0.478 975 I N -0.454 120.084 120.570 -0.052 0.000 3.102 975 I HA 0.284 4.451 4.170 -0.005 0.000 0.310 975 I C -1.044 174.980 176.117 -0.154 0.000 1.246 975 I CA -0.271 60.972 61.300 -0.094 0.000 0.979 975 I CB 2.194 40.139 38.000 -0.092 0.000 1.267 975 I HN -0.223 nan 8.210 nan 0.000 0.451 976 T N 2.916 117.279 114.554 -0.318 0.000 2.767 976 T HA 0.635 4.982 4.350 -0.005 0.000 0.284 976 T C -0.503 173.800 174.700 -0.662 0.000 0.973 976 T CA -0.500 61.288 62.100 -0.519 0.000 0.996 976 T CB 0.627 68.983 68.868 -0.854 0.000 0.927 976 T HN 0.691 nan 8.240 nan 0.000 0.456 977 T N 0.503 114.814 114.554 -0.404 0.000 2.893 977 T HA 0.719 5.066 4.350 -0.005 0.000 0.291 977 T C -0.328 174.237 174.700 -0.225 0.000 1.028 977 T CA -0.921 61.005 62.100 -0.290 0.000 0.995 977 T CB 0.917 69.688 68.868 -0.161 0.000 1.051 977 T HN 0.437 nan 8.240 nan 0.000 0.470 978 I N 2.648 123.112 120.570 -0.177 0.000 2.297 978 I HA 0.266 4.433 4.170 -0.005 0.000 0.291 978 I C 0.330 176.386 176.117 -0.102 0.000 1.033 978 I CA -0.546 60.647 61.300 -0.178 0.000 1.253 978 I CB 0.999 38.834 38.000 -0.275 0.000 1.396 978 I HN 0.746 nan 8.210 nan 0.000 0.476 979 D N 4.490 124.844 120.400 -0.077 0.000 2.323 979 D HA 0.084 4.721 4.640 -0.005 0.000 0.218 979 D C 0.325 176.599 176.300 -0.043 0.000 0.973 979 D CA 1.199 55.174 54.000 -0.041 0.000 0.890 979 D CB 0.979 41.774 40.800 -0.009 0.000 1.011 979 D HN 0.191 nan 8.370 nan 0.000 0.499 980 V N 4.388 124.267 119.914 -0.060 0.000 2.340 980 V HA 0.248 4.365 4.120 -0.005 0.000 0.277 980 V C -2.272 173.785 176.094 -0.061 0.000 1.017 980 V CA -1.345 60.923 62.300 -0.054 0.000 0.820 980 V CB 2.065 33.855 31.823 -0.056 0.000 1.028 980 V HN -0.033 nan 8.190 nan 0.000 0.436 981 P HA 0.238 nan 4.420 nan 0.000 0.279 981 P C -0.220 177.149 177.300 0.114 0.000 1.276 981 P CA -0.631 62.496 63.100 0.045 0.000 0.801 981 P CB 1.260 33.038 31.700 0.130 0.000 1.127 982 W N -0.907 120.534 121.300 0.236 0.000 1.992 982 W HA 0.116 4.773 4.660 -0.005 0.000 0.360 982 W C 1.328 177.910 176.519 0.104 0.000 1.369 982 W CA -0.034 57.366 57.345 0.092 0.000 1.403 982 W CB -0.517 28.919 29.460 -0.040 0.000 1.215 982 W HN 0.443 nan 8.180 nan 0.000 0.643 983 N N -1.076 117.840 118.700 0.360 0.000 2.878 983 N HA -0.206 4.531 4.740 -0.005 0.000 0.247 983 N C -0.871 174.752 175.510 0.188 0.000 1.021 983 N CA 1.129 54.315 53.050 0.226 0.000 0.873 983 N CB -1.539 37.081 38.487 0.221 0.000 1.128 983 N HN 0.242 nan 8.380 nan 0.000 0.571 984 V N -2.493 117.542 119.914 0.203 0.000 2.644 984 V HA 0.643 4.760 4.120 -0.005 0.000 0.295 984 V C 1.290 177.509 176.094 0.208 0.000 1.053 984 V CA -1.051 61.374 62.300 0.209 0.000 0.987 984 V CB 1.757 33.691 31.823 0.185 0.000 1.006 984 V HN -0.000 nan 8.190 nan 0.000 0.472 985 V N 5.754 125.798 119.914 0.216 0.000 2.539 985 V HA 0.086 4.203 4.120 -0.005 0.000 0.300 985 V C -1.162 175.045 176.094 0.188 0.000 1.019 985 V CA -0.250 62.127 62.300 0.128 0.000 1.160 985 V CB 0.488 32.292 31.823 -0.033 0.000 0.901 985 V HN 0.967 nan 8.190 nan 0.000 0.481 986 P HA 0.099 nan 4.420 nan 0.000 0.238 986 P C -0.239 177.117 177.300 0.093 0.000 1.714 986 P CA 0.108 63.274 63.100 0.110 0.000 0.908 986 P CB 0.134 31.881 31.700 0.079 0.000 1.893 987 E N 0.962 121.237 120.200 0.125 0.000 2.113 987 E HA 0.177 4.524 4.350 -0.005 0.000 0.273 987 E C 0.970 177.644 176.600 0.122 0.000 0.924 987 E CA -0.662 55.797 56.400 0.098 0.000 0.764 987 E CB 0.910 30.654 29.700 0.073 0.000 1.104 987 E HN -0.112 nan 8.360 nan 0.000 0.406 988 K N 2.912 123.358 120.400 0.077 0.000 2.074 988 K HA -0.231 4.086 4.320 -0.005 0.000 0.209 988 K C 1.676 178.314 176.600 0.063 0.000 1.048 988 K CA 1.619 57.943 56.287 0.061 0.000 0.926 988 K CB -0.158 32.363 32.500 0.035 0.000 0.713 988 K HN 0.594 nan 8.250 nan 0.000 0.444 989 A N 0.867 123.729 122.820 0.070 0.000 1.933 989 A HA -0.236 4.081 4.320 -0.005 0.000 0.218 989 A C 1.949 179.594 177.584 0.101 0.000 1.175 989 A CA 1.908 53.985 52.037 0.067 0.000 0.628 989 A CB -0.690 18.346 19.000 0.059 0.000 0.814 989 A HN 0.406 nan 8.150 nan 0.000 0.444 990 H N -0.105 118.976 119.070 0.020 0.000 2.299 990 H HA 0.034 4.588 4.556 -0.005 0.000 0.302 990 H C 1.742 177.086 175.328 0.027 0.000 1.078 990 H CA 1.928 57.990 56.048 0.024 0.000 1.323 990 H CB -0.349 29.429 29.762 0.027 0.000 1.381 990 H HN 0.341 nan 8.280 nan 0.000 0.498 991 L N -0.194 121.013 121.223 -0.026 0.000 2.012 991 L HA -0.191 4.146 4.340 -0.005 0.000 0.210 991 L C 2.618 179.450 176.870 -0.064 0.000 1.073 991 L CA 1.251 56.043 54.840 -0.080 0.000 0.748 991 L CB -0.499 41.569 42.059 0.015 0.000 0.891 991 L HN 0.299 nan 8.230 nan 0.000 0.431 992 L N -0.456 120.755 121.223 -0.020 0.000 2.079 992 L HA -0.206 4.131 4.340 -0.005 0.000 0.210 992 L C 2.864 179.718 176.870 -0.026 0.000 1.081 992 L CA 1.521 56.351 54.840 -0.017 0.000 0.752 992 L CB -0.747 41.312 42.059 -0.000 0.000 0.896 992 L HN 0.433 nan 8.230 nan 0.000 0.433 993 S N 0.005 115.688 115.700 -0.028 0.000 2.423 993 S HA -0.115 4.352 4.470 -0.005 0.000 0.231 993 S C 1.902 176.474 174.600 -0.048 0.000 1.014 993 S CA 0.770 58.956 58.200 -0.023 0.000 0.965 993 S CB -0.488 62.716 63.200 0.007 0.000 0.785 993 S HN 0.402 nan 8.310 nan 0.000 0.495 994 L N 0.822 121.987 121.223 -0.098 0.000 2.156 994 L HA 0.044 4.381 4.340 -0.005 0.000 0.208 994 L C 2.587 179.427 176.870 -0.050 0.000 1.095 994 L CA 0.553 55.338 54.840 -0.092 0.000 0.770 994 L CB -0.463 41.507 42.059 -0.149 0.000 0.914 994 L HN 0.248 nan 8.230 nan 0.000 0.439 995 V N -0.640 119.246 119.914 -0.048 0.000 2.379 995 V HA -0.226 3.891 4.120 -0.005 0.000 0.245 995 V C 2.040 178.121 176.094 -0.022 0.000 1.044 995 V CA 1.575 63.852 62.300 -0.039 0.000 1.036 995 V CB -0.413 31.382 31.823 -0.048 0.000 0.664 995 V HN 0.361 nan 8.190 nan 0.000 0.453 996 D N 0.637 121.027 120.400 -0.018 0.000 2.190 996 D HA -0.145 4.491 4.640 -0.005 0.000 0.200 996 D C 2.044 178.353 176.300 0.015 0.000 0.992 996 D CA 1.829 55.827 54.000 -0.003 0.000 0.854 996 D CB -0.186 40.614 40.800 -0.001 0.000 0.936 996 D HN 0.520 nan 8.370 nan 0.000 0.462 997 V N -1.953 117.969 119.914 0.013 0.000 3.306 997 V HA 0.070 4.187 4.120 -0.005 0.000 0.264 997 V C 1.133 177.254 176.094 0.045 0.000 1.149 997 V CA 0.041 62.355 62.300 0.024 0.000 1.143 997 V CB -0.794 31.037 31.823 0.013 0.000 0.767 997 V HN -0.022 nan 8.190 nan 0.000 0.476 998 M N 1.912 121.551 119.600 0.065 0.000 2.249 998 M HA 0.286 4.763 4.480 -0.005 0.000 0.340 998 M C -0.116 176.313 176.300 0.215 0.000 1.166 998 M CA 0.993 56.373 55.300 0.134 0.000 1.115 998 M CB 0.348 33.050 32.600 0.169 0.000 1.606 998 M HN 0.285 nan 8.290 nan 0.000 0.448 999 Q N 1.881 121.781 119.800 0.166 0.000 2.372 999 Q HA 0.382 4.718 4.340 -0.005 0.000 0.273 999 Q C -0.915 174.950 176.000 -0.225 0.000 1.078 999 Q CA -0.726 55.120 55.803 0.072 0.000 0.806 999 Q CB 2.195 30.933 28.738 -0.001 0.000 1.332 999 Q HN 0.612 nan 8.270 nan 0.000 0.435 1000 R N 1.753 121.865 120.500 -0.646 0.000 2.458 1000 R HA -0.026 4.311 4.340 -0.005 0.000 0.303 1000 R C 0.651 176.638 176.300 -0.521 0.000 1.013 1000 R CA 0.534 55.945 56.100 -1.149 0.000 1.026 1000 R CB 0.455 30.113 30.300 -1.070 0.000 0.948 1000 R HN 0.632 nan 8.270 nan 0.000 0.417 1001 E N 2.939 122.873 120.200 -0.442 0.000 2.152 1001 E HA -0.019 4.328 4.350 -0.005 0.000 0.192 1001 E C 0.844 177.316 176.600 -0.213 0.000 0.983 1001 E CA 0.909 57.159 56.400 -0.251 0.000 0.818 1001 E CB 0.037 29.620 29.700 -0.195 0.000 0.758 1001 E HN 0.984 nan 8.360 nan 0.000 0.467 1002 G N 0.042 108.692 108.800 -0.249 0.000 2.760 1002 G HA2 0.070 4.027 3.960 -0.005 0.000 0.246 1002 G HA3 0.070 4.027 3.960 -0.005 0.000 0.246 1002 G C 0.234 175.058 174.900 -0.126 0.000 1.359 1002 G CA -0.514 44.477 45.100 -0.181 0.000 0.861 1002 G HN 0.762 nan 8.290 nan 0.000 0.541 1003 G N -1.301 107.441 108.800 -0.096 0.000 2.498 1003 G HA2 0.435 4.391 3.960 -0.005 0.000 0.651 1003 G HA3 0.435 4.391 3.960 -0.005 0.000 0.651 1003 G C -2.407 172.468 174.900 -0.042 0.000 1.284 1003 G CA 0.518 45.581 45.100 -0.062 0.000 0.950 1003 G HN 1.460 nan 8.290 nan 0.000 0.511 1004 P HA 0.386 nan 4.420 nan 0.000 0.274 1004 P C -0.107 177.232 177.300 0.065 0.000 1.256 1004 P CA -0.117 62.987 63.100 0.007 0.000 0.795 1004 P CB 0.886 32.587 31.700 0.002 0.000 1.038 1005 S N 1.490 117.247 115.700 0.095 0.000 3.036 1005 S HA 0.099 4.566 4.470 -0.005 0.000 0.301 1005 S C 0.447 175.116 174.600 0.115 0.000 1.205 1005 S CA -0.290 58.036 58.200 0.210 0.000 0.999 1005 S CB -0.609 62.720 63.200 0.215 0.000 1.337 1005 S HN 0.262 nan 8.310 nan 0.000 0.515 1006 Q N 2.942 122.795 119.800 0.088 0.000 3.027 1006 Q HA 0.252 4.589 4.340 -0.005 0.000 0.260 1006 Q C 1.003 176.898 176.000 -0.175 0.000 1.379 1006 Q CA -0.079 55.712 55.803 -0.021 0.000 1.038 1006 Q CB -0.105 28.628 28.738 -0.008 0.000 1.578 1006 Q HN 0.700 nan 8.270 nan 0.000 0.571 1007 I N -0.780 119.655 120.570 -0.226 0.000 2.315 1007 I HA -0.198 3.969 4.170 -0.005 0.000 0.248 1007 I C 2.070 178.037 176.117 -0.250 0.000 1.117 1007 I CA 1.210 62.266 61.300 -0.407 0.000 1.404 1007 I CB -0.281 37.560 38.000 -0.264 0.000 1.071 1007 I HN 0.466 nan 8.210 nan 0.000 0.419 1008 G N 0.919 109.643 108.800 -0.126 0.000 2.433 1008 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.216 1008 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.216 1008 G C 1.248 176.117 174.900 -0.052 0.000 1.186 1008 G CA 0.987 46.045 45.100 -0.069 0.000 0.779 1008 G HN 0.266 nan 8.290 nan 0.000 0.543 1009 D N 0.917 121.289 120.400 -0.047 0.000 2.144 1009 D HA -0.012 4.625 4.640 -0.005 0.000 0.199 1009 D C 2.789 179.092 176.300 0.006 0.000 0.984 1009 D CA 1.152 55.149 54.000 -0.005 0.000 0.834 1009 D CB -0.423 40.377 40.800 -0.000 0.000 0.955 1009 D HN 0.301 nan 8.370 nan 0.000 0.465 1010 A N 0.693 123.455 122.820 -0.097 0.000 1.877 1010 A HA -0.143 4.174 4.320 -0.005 0.000 0.216 1010 A C 2.136 179.718 177.584 -0.003 0.000 1.186 1010 A CA 1.091 53.060 52.037 -0.113 0.000 0.620 1010 A CB -0.776 17.980 19.000 -0.406 0.000 0.822 1010 A HN 0.258 nan 8.150 nan 0.000 0.443 1011 L N 0.246 121.436 121.223 -0.054 0.000 2.046 1011 L HA -0.014 4.323 4.340 -0.005 0.000 0.208 1011 L C 2.380 179.300 176.870 0.084 0.000 1.077 1011 L CA 2.367 57.220 54.840 0.021 0.000 0.747 1011 L CB -1.174 40.877 42.059 -0.013 0.000 0.896 1011 L HN 0.304 nan 8.230 nan 0.000 0.432 1012 G N -1.163 107.681 108.800 0.073 0.000 2.440 1012 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.218 1012 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.218 1012 G C 1.580 176.564 174.900 0.139 0.000 1.154 1012 G CA 0.939 46.091 45.100 0.087 0.000 0.767 1012 G HN 0.475 nan 8.290 nan 0.000 0.552 1013 F N 2.380 122.341 119.950 0.019 0.000 2.102 1013 F HA 0.068 4.592 4.527 -0.005 0.000 0.298 1013 F C 2.799 178.647 175.800 0.081 0.000 1.105 1013 F CA 1.393 59.413 58.000 0.033 0.000 1.239 1013 F CB -0.332 38.668 39.000 0.000 0.000 0.991 1013 F HN 0.225 nan 8.300 nan 0.000 0.474 1014 A N -0.166 122.890 122.820 0.393 0.000 1.902 1014 A HA -0.138 4.179 4.320 -0.005 0.000 0.217 1014 A C 2.319 180.044 177.584 0.236 0.000 1.181 1014 A CA 1.962 54.197 52.037 0.329 0.000 0.623 1014 A CB -1.417 17.736 19.000 0.255 0.000 0.818 1014 A HN 0.281 nan 8.150 nan 0.000 0.443 1015 V N 0.141 120.150 119.914 0.158 0.000 2.287 1015 V HA -0.307 3.810 4.120 -0.005 0.000 0.248 1015 V C 2.668 178.816 176.094 0.089 0.000 1.053 1015 V CA 2.364 64.732 62.300 0.114 0.000 1.027 1015 V CB -0.828 31.040 31.823 0.074 0.000 0.646 1015 V HN 0.542 nan 8.190 nan 0.000 0.447 1016 R N -1.403 119.123 120.500 0.044 0.000 2.081 1016 R HA -0.188 4.149 4.340 -0.005 0.000 0.235 1016 R C 2.337 178.669 176.300 0.052 0.000 1.131 1016 R CA 1.840 57.937 56.100 -0.005 0.000 0.960 1016 R CB -0.523 29.717 30.300 -0.100 0.000 0.856 1016 R HN 0.547 nan 8.270 nan 0.000 0.436 1017 Y N 1.323 121.572 120.300 -0.085 0.000 2.274 1017 Y HA -0.128 4.419 4.550 -0.005 0.000 0.290 1017 Y C 1.865 177.968 175.900 0.338 0.000 1.145 1017 Y CA 1.177 59.308 58.100 0.052 0.000 1.203 1017 Y CB -0.121 38.339 38.460 -0.000 0.000 0.984 1017 Y HN -0.031 nan 8.280 nan 0.000 0.533 1018 L N -1.131 120.256 121.223 0.274 0.000 2.209 1018 L HA -0.079 4.258 4.340 -0.005 0.000 0.207 1018 L C 1.926 178.802 176.870 0.009 0.000 1.094 1018 L CA 1.735 56.696 54.840 0.202 0.000 0.790 1018 L CB -0.248 41.942 42.059 0.217 0.000 0.932 1018 L HN 0.319 nan 8.230 nan 0.000 0.447 1019 T N -6.996 107.567 114.554 0.016 0.000 3.043 1019 T HA 0.138 4.485 4.350 -0.005 0.000 0.272 1019 T C 0.887 175.563 174.700 -0.040 0.000 0.990 1019 T CA -0.188 61.896 62.100 -0.027 0.000 0.897 1019 T CB 0.316 69.180 68.868 -0.007 0.000 1.111 1019 T HN -0.053 nan 8.240 nan 0.000 0.529 1020 S N 2.483 118.161 115.700 -0.036 0.000 2.704 1020 S HA 0.268 4.735 4.470 -0.005 0.000 0.241 1020 S C 0.019 174.574 174.600 -0.075 0.000 1.264 1020 S CA -0.484 57.688 58.200 -0.047 0.000 1.236 1020 S CB -0.675 62.502 63.200 -0.038 0.000 0.928 1020 S HN 0.620 nan 8.310 nan 0.000 0.492 1021 E N 1.167 121.311 120.200 -0.093 0.000 2.297 1021 E HA -0.181 4.166 4.350 -0.005 0.000 0.228 1021 E C -0.353 176.144 176.600 -0.171 0.000 1.213 1021 E CA 0.334 56.664 56.400 -0.116 0.000 0.712 1021 E CB -0.924 28.723 29.700 -0.089 0.000 1.202 1021 E HN 0.459 nan 8.360 nan 0.000 0.376 1022 M N 1.011 120.511 119.600 -0.166 0.000 2.233 1022 M HA 0.117 4.594 4.480 -0.005 0.000 0.350 1022 M C 0.667 176.883 176.300 -0.140 0.000 1.176 1022 M CA 0.023 55.226 55.300 -0.160 0.000 1.150 1022 M CB 0.219 32.790 32.600 -0.048 0.000 1.530 1022 M HN 0.048 nan 8.290 nan 0.000 0.459 1023 H N 1.534 120.645 119.070 0.067 0.000 3.034 1023 H HA 0.159 4.712 4.556 -0.005 0.000 0.324 1023 H C 1.405 176.779 175.328 0.076 0.000 1.015 1023 H CA 1.450 57.534 56.048 0.061 0.000 1.429 1023 H CB 0.050 29.870 29.762 0.097 0.000 1.429 1023 H HN 0.970 nan 8.280 nan 0.000 0.585 1024 G N 1.614 110.487 108.800 0.121 0.000 2.268 1024 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.240 1024 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.240 1024 G C 0.571 175.327 174.900 -0.241 0.000 1.010 1024 G CA 0.200 45.333 45.100 0.055 0.000 0.618 1024 G HN 0.939 nan 8.290 nan 0.000 0.516 1025 A N 0.114 122.625 122.820 -0.515 0.000 2.304 1025 A HA 0.799 5.116 4.320 -0.005 0.000 0.271 1025 A C 0.522 177.825 177.584 -0.468 0.000 1.091 1025 A CA 0.074 51.562 52.037 -0.915 0.000 0.812 1025 A CB 0.418 18.824 19.000 -0.991 0.000 1.056 1025 A HN 0.526 nan 8.150 nan 0.000 0.489 1026 R N 1.802 122.038 120.500 -0.441 0.000 2.360 1026 R HA 0.322 4.659 4.340 -0.005 0.000 0.318 1026 R C -2.048 174.126 176.300 -0.209 0.000 0.950 1026 R CA -1.698 54.251 56.100 -0.252 0.000 0.837 1026 R CB 1.719 31.897 30.300 -0.203 0.000 1.165 1026 R HN 0.566 nan 8.270 nan 0.000 0.458 1027 P HA -0.128 nan 4.420 nan 0.000 0.222 1027 P C 0.799 178.046 177.300 -0.088 0.000 1.147 1027 P CA 1.129 64.161 63.100 -0.114 0.000 0.790 1027 P CB 0.399 32.047 31.700 -0.087 0.000 0.780 1028 G N -0.778 107.972 108.800 -0.083 0.000 3.042 1028 G HA2 0.336 4.293 3.960 -0.005 0.000 0.212 1028 G HA3 0.336 4.293 3.960 -0.005 0.000 0.212 1028 G C 0.641 175.505 174.900 -0.061 0.000 1.166 1028 G CA 0.249 45.312 45.100 -0.061 0.000 0.767 1028 G HN 0.468 nan 8.290 nan 0.000 0.546 1029 A N 0.293 123.062 122.820 -0.085 0.000 2.302 1029 A HA 0.689 5.006 4.320 -0.005 0.000 0.285 1029 A C 0.665 178.217 177.584 -0.053 0.000 1.105 1029 A CA -0.273 51.719 52.037 -0.076 0.000 0.816 1029 A CB 0.644 19.574 19.000 -0.116 0.000 1.067 1029 A HN 0.204 nan 8.150 nan 0.000 0.489 1030 S N 1.157 116.843 115.700 -0.023 0.000 2.579 1030 S HA 0.298 4.765 4.470 -0.005 0.000 0.275 1030 S C -0.114 174.496 174.600 0.016 0.000 1.345 1030 S CA -0.237 57.967 58.200 0.007 0.000 1.031 1030 S CB 0.291 63.509 63.200 0.031 0.000 0.892 1030 S HN 0.538 nan 8.310 nan 0.000 0.529 1031 K N 1.223 121.649 120.400 0.044 0.000 2.345 1031 K HA 0.763 5.080 4.320 -0.005 0.000 0.255 1031 K C -0.761 175.921 176.600 0.136 0.000 0.934 1031 K CA -0.526 55.804 56.287 0.073 0.000 0.801 1031 K CB 1.934 34.463 32.500 0.048 0.000 1.137 1031 K HN 0.667 nan 8.250 nan 0.000 0.424 1032 A N 1.693 124.628 122.820 0.190 0.000 2.549 1032 A HA 0.708 5.025 4.320 -0.005 0.000 0.297 1032 A C -1.349 176.394 177.584 0.264 0.000 1.061 1032 A CA -0.679 51.514 52.037 0.261 0.000 0.690 1032 A CB 1.572 20.765 19.000 0.322 0.000 1.287 1032 A HN 0.282 nan 8.150 nan 0.000 0.402 1033 V N 1.561 121.648 119.914 0.288 0.000 2.531 1033 V HA 0.494 4.611 4.120 -0.005 0.000 0.301 1033 V C -0.571 175.708 176.094 0.308 0.000 1.034 1033 V CA -0.613 61.835 62.300 0.247 0.000 0.865 1033 V CB 1.749 33.691 31.823 0.197 0.000 0.995 1033 V HN 0.709 nan 8.190 nan 0.000 0.424 1034 V N 6.196 126.264 119.914 0.257 0.000 2.350 1034 V HA 0.489 4.606 4.120 -0.005 0.000 0.276 1034 V C -0.177 176.043 176.094 0.211 0.000 1.028 1034 V CA -0.350 62.138 62.300 0.315 0.000 0.860 1034 V CB 1.565 33.594 31.823 0.343 0.000 0.990 1034 V HN 0.755 nan 8.190 nan 0.000 0.453 1035 I N 6.340 127.020 120.570 0.184 0.000 2.389 1035 I HA 0.466 4.633 4.170 -0.005 0.000 0.288 1035 I C -0.613 175.558 176.117 0.089 0.000 0.999 1035 I CA -0.593 60.793 61.300 0.143 0.000 1.129 1035 I CB 1.048 39.117 38.000 0.115 0.000 1.288 1035 I HN 0.482 nan 8.210 nan 0.000 0.444 1036 L N 7.810 129.085 121.223 0.086 0.000 2.305 1036 L HA 0.481 4.818 4.340 -0.005 0.000 0.281 1036 L C -0.698 176.232 176.870 0.100 0.000 1.085 1036 L CA -0.681 54.152 54.840 -0.011 0.000 0.813 1036 L CB 1.341 43.341 42.059 -0.099 0.000 1.157 1036 L HN 0.335 nan 8.230 nan 0.000 0.436 1037 V N 1.744 121.660 119.914 0.005 0.000 2.525 1037 V HA 0.250 4.367 4.120 -0.005 0.000 0.299 1037 V C 0.581 176.712 176.094 0.060 0.000 1.034 1037 V CA -0.296 62.047 62.300 0.072 0.000 0.863 1037 V CB 1.716 33.530 31.823 -0.014 0.000 0.999 1037 V HN 0.930 nan 8.190 nan 0.000 0.423 1038 T N -1.259 113.420 114.554 0.207 0.000 3.040 1038 T HA 0.305 4.652 4.350 -0.005 0.000 0.266 1038 T C 0.045 175.005 174.700 0.434 0.000 1.005 1038 T CA 0.079 62.383 62.100 0.340 0.000 0.906 1038 T CB 0.385 69.493 68.868 0.400 0.000 1.082 1038 T HN 0.531 nan 8.240 nan 0.000 0.531 1039 D N -0.085 120.507 120.400 0.320 0.000 2.643 1039 D HA 0.430 5.067 4.640 -0.005 0.000 0.283 1039 D C -1.015 175.406 176.300 0.202 0.000 1.242 1039 D CA -0.585 53.556 54.000 0.234 0.000 0.863 1039 D CB 2.335 43.215 40.800 0.133 0.000 1.382 1039 D HN -0.034 nan 8.370 nan 0.000 0.444 1040 V N 1.150 121.142 119.914 0.131 0.000 2.637 1040 V HA 0.229 4.346 4.120 -0.005 0.000 0.296 1040 V C 0.864 177.006 176.094 0.080 0.000 1.046 1040 V CA -0.096 62.264 62.300 0.100 0.000 1.066 1040 V CB 1.224 33.080 31.823 0.055 0.000 0.968 1040 V HN 0.521 nan 8.190 nan 0.000 0.483 1041 S N 2.894 118.634 115.700 0.067 0.000 2.564 1041 S HA 0.136 4.603 4.470 -0.005 0.000 0.278 1041 S C 1.076 175.691 174.600 0.024 0.000 1.333 1041 S CA -0.233 57.990 58.200 0.039 0.000 1.048 1041 S CB 1.311 64.516 63.200 0.009 0.000 0.900 1041 S HN 0.814 nan 8.310 nan 0.000 0.505 1042 V N 1.111 121.036 119.914 0.018 0.000 2.951 1042 V HA 0.184 4.301 4.120 -0.005 0.000 0.255 1042 V C 0.532 176.627 176.094 0.002 0.000 1.088 1042 V CA 0.846 63.151 62.300 0.009 0.000 1.109 1042 V CB -0.908 30.919 31.823 0.008 0.000 0.724 1042 V HN 0.857 nan 8.190 nan 0.000 0.471 1043 D N -0.086 120.312 120.400 -0.004 0.000 2.414 1043 D HA 0.381 5.018 4.640 -0.005 0.000 0.241 1043 D C -0.167 176.128 176.300 -0.008 0.000 1.008 1043 D CA -0.569 53.427 54.000 -0.007 0.000 1.001 1043 D CB 1.660 42.453 40.800 -0.012 0.000 1.277 1043 D HN 0.082 nan 8.370 nan 0.000 0.538 1044 S N -0.664 115.033 115.700 -0.005 0.000 2.531 1044 S HA 0.195 4.661 4.470 -0.005 0.000 0.279 1044 S C 1.113 175.708 174.600 -0.009 0.000 1.305 1044 S CA -0.320 57.878 58.200 -0.004 0.000 1.058 1044 S CB 0.166 63.365 63.200 -0.001 0.000 0.899 1044 S HN 0.548 nan 8.310 nan 0.000 0.493 1045 V N 1.974 121.883 119.914 -0.009 0.000 3.647 1045 V HA 0.237 4.354 4.120 -0.005 0.000 0.279 1045 V C 1.099 177.189 176.094 -0.007 0.000 1.314 1045 V CA 0.680 62.971 62.300 -0.015 0.000 1.125 1045 V CB -0.593 31.218 31.823 -0.019 0.000 0.907 1045 V HN 0.706 nan 8.190 nan 0.000 0.434 1046 D N 2.636 123.035 120.400 -0.002 0.000 2.097 1046 D HA -0.080 4.557 4.640 -0.005 0.000 0.195 1046 D C 2.312 178.613 176.300 0.000 0.000 0.989 1046 D CA 2.026 56.026 54.000 0.000 0.000 0.827 1046 D CB -0.233 40.568 40.800 0.002 0.000 0.966 1046 D HN 0.570 nan 8.370 nan 0.000 0.456 1047 A N 0.893 123.714 122.820 0.001 0.000 1.858 1047 A HA -0.027 4.290 4.320 -0.005 0.000 0.216 1047 A C 2.281 179.868 177.584 0.006 0.000 1.190 1047 A CA 2.126 54.166 52.037 0.004 0.000 0.617 1047 A CB -1.041 17.962 19.000 0.005 0.000 0.827 1047 A HN 0.243 nan 8.150 nan 0.000 0.443 1048 A N -0.309 122.514 122.820 0.005 0.000 1.930 1048 A HA 0.197 4.514 4.320 -0.005 0.000 0.217 1048 A C 2.469 180.059 177.584 0.009 0.000 1.175 1048 A CA 1.964 54.008 52.037 0.010 0.000 0.627 1048 A CB -0.936 18.068 19.000 0.007 0.000 0.815 1048 A HN 1.064 nan 8.150 nan 0.000 0.443 1049 A N -0.164 122.658 122.820 0.002 0.000 1.933 1049 A HA -0.196 4.121 4.320 -0.005 0.000 0.218 1049 A C 1.826 179.411 177.584 0.000 0.000 1.175 1049 A CA 2.124 54.161 52.037 -0.000 0.000 0.628 1049 A CB -0.622 18.376 19.000 -0.004 0.000 0.814 1049 A HN 0.558 nan 8.150 nan 0.000 0.444 1050 D N -0.700 119.701 120.400 0.002 0.000 2.183 1050 D HA 0.085 4.722 4.640 -0.005 0.000 0.203 1050 D C 2.011 178.313 176.300 0.004 0.000 0.969 1050 D CA 1.178 55.179 54.000 0.001 0.000 0.842 1050 D CB -0.129 40.672 40.800 0.001 0.000 0.957 1050 D HN 0.331 nan 8.370 nan 0.000 0.484 1051 A N 0.458 123.284 122.820 0.009 0.000 1.933 1051 A HA 0.040 4.357 4.320 -0.005 0.000 0.218 1051 A C 2.318 179.912 177.584 0.016 0.000 1.175 1051 A CA 1.871 53.915 52.037 0.012 0.000 0.628 1051 A CB -0.952 18.058 19.000 0.017 0.000 0.814 1051 A HN 0.307 nan 8.150 nan 0.000 0.444 1052 A N -0.066 122.765 122.820 0.019 0.000 1.858 1052 A HA -0.183 4.134 4.320 -0.005 0.000 0.216 1052 A C 2.271 179.863 177.584 0.012 0.000 1.190 1052 A CA 1.800 53.851 52.037 0.023 0.000 0.617 1052 A CB -0.583 18.431 19.000 0.023 0.000 0.827 1052 A HN 0.564 nan 8.150 nan 0.000 0.443 1053 R N 0.398 120.899 120.500 0.002 0.000 2.080 1053 R HA -0.171 4.166 4.340 -0.005 0.000 0.236 1053 R C 2.375 178.675 176.300 -0.000 0.000 1.137 1053 R CA 2.398 58.495 56.100 -0.004 0.000 0.943 1053 R CB -0.447 29.848 30.300 -0.008 0.000 0.846 1053 R HN 0.625 nan 8.270 nan 0.000 0.431 1054 S N -0.023 115.678 115.700 0.001 0.000 2.474 1054 S HA -0.019 4.448 4.470 -0.005 0.000 0.235 1054 S C 1.231 175.832 174.600 0.002 0.000 0.997 1054 S CA 0.889 59.089 58.200 0.001 0.000 0.949 1054 S CB -0.114 63.087 63.200 0.001 0.000 0.766 1054 S HN 0.391 nan 8.310 nan 0.000 0.517 1055 N N 1.282 119.985 118.700 0.006 0.000 2.270 1055 N HA 0.185 4.922 4.740 -0.005 0.000 0.198 1055 N C 0.197 175.712 175.510 0.008 0.000 1.117 1055 N CA 0.004 53.058 53.050 0.006 0.000 0.845 1055 N CB 0.027 38.521 38.487 0.013 0.000 0.980 1055 N HN 0.446 nan 8.380 nan 0.000 0.486 1056 R N 0.023 120.527 120.500 0.007 0.000 3.776 1056 R HA -0.134 4.203 4.340 -0.005 0.000 0.312 1056 R C -1.188 175.124 176.300 0.021 0.000 1.181 1056 R CA 0.153 56.258 56.100 0.008 0.000 0.836 1056 R CB -1.736 28.566 30.300 0.003 0.000 1.324 1056 R HN -0.109 nan 8.270 nan 0.000 0.501 1057 V N 1.554 121.485 119.914 0.028 0.000 2.370 1057 V HA 0.239 4.356 4.120 -0.005 0.000 0.279 1057 V C 0.735 176.851 176.094 0.037 0.000 1.029 1057 V CA -0.177 62.154 62.300 0.052 0.000 0.870 1057 V CB 1.756 33.620 31.823 0.068 0.000 0.984 1057 V HN 0.125 nan 8.190 nan 0.000 0.451 1058 T N 5.149 119.736 114.554 0.055 0.000 2.832 1058 T HA 0.438 4.785 4.350 -0.005 0.000 0.296 1058 T C -0.074 174.608 174.700 -0.030 0.000 0.968 1058 T CA -0.168 61.916 62.100 -0.026 0.000 1.107 1058 T CB 1.183 70.063 68.868 0.020 0.000 0.916 1058 T HN 0.374 nan 8.240 nan 0.000 0.517 1059 V N 4.304 124.110 119.914 -0.180 0.000 2.459 1059 V HA 0.488 4.605 4.120 -0.005 0.000 0.295 1059 V C -0.773 175.157 176.094 -0.274 0.000 1.029 1059 V CA -0.820 61.431 62.300 -0.081 0.000 0.874 1059 V CB 1.098 32.907 31.823 -0.024 0.000 0.985 1059 V HN 0.798 nan 8.190 nan 0.000 0.438 1060 F N 5.700 125.722 119.950 0.120 0.000 2.359 1060 F HA 0.485 5.009 4.527 -0.006 0.000 0.370 1060 F C -2.429 173.450 175.800 0.132 0.000 1.077 1060 F CA -2.478 55.622 58.000 0.166 0.000 1.136 1060 F CB 1.499 40.670 39.000 0.285 0.000 1.387 1060 F HN 0.318 nan 8.300 nan 0.000 0.468 1061 P HA 0.335 nan 4.420 nan 0.000 0.285 1061 P C -0.420 176.893 177.300 0.021 0.000 1.259 1061 P CA -0.173 62.969 63.100 0.071 0.000 0.794 1061 P CB 1.339 33.045 31.700 0.011 0.000 0.940 1062 I N 2.400 122.928 120.570 -0.071 0.000 2.420 1062 I HA 0.382 4.549 4.170 -0.005 0.000 0.282 1062 I C 0.688 176.632 176.117 -0.289 0.000 1.019 1062 I CA -0.530 60.662 61.300 -0.180 0.000 1.130 1062 I CB 1.713 39.549 38.000 -0.273 0.000 1.262 1062 I HN 0.344 nan 8.210 nan 0.000 0.454 1063 G N 7.108 115.648 108.800 -0.433 0.000 2.356 1063 G HA2 0.712 4.669 3.960 -0.005 0.000 0.298 1063 G HA3 0.712 4.669 3.960 -0.005 0.000 0.298 1063 G C -0.659 173.974 174.900 -0.446 0.000 1.145 1063 G CA -0.310 44.250 45.100 -0.900 0.000 0.850 1063 G HN 0.507 nan 8.290 nan 0.000 0.487 1064 I N 1.902 122.348 120.570 -0.207 0.000 2.436 1064 I HA 0.650 4.817 4.170 -0.005 0.000 0.289 1064 I C 0.795 177.032 176.117 0.201 0.000 1.010 1064 I CA 0.128 61.423 61.300 -0.008 0.000 1.098 1064 I CB 1.713 39.650 38.000 -0.106 0.000 1.266 1064 I HN 1.002 nan 8.210 nan 0.000 0.434 1065 G N 5.350 114.248 108.800 0.164 0.000 2.527 1065 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.227 1065 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.227 1065 G C -0.346 174.640 174.900 0.143 0.000 1.291 1065 G CA 0.276 45.455 45.100 0.132 0.000 0.904 1065 G HN 0.875 nan 8.290 nan 0.000 0.577 1066 D N -1.558 118.883 120.400 0.070 0.000 2.582 1066 D HA 0.272 4.909 4.640 -0.005 0.000 0.246 1066 D C 1.389 177.625 176.300 -0.107 0.000 1.334 1066 D CA 0.147 54.090 54.000 -0.095 0.000 0.805 1066 D CB 0.345 41.123 40.800 -0.035 0.000 1.087 1066 D HN 0.551 nan 8.370 nan 0.000 0.499 1067 R N 0.007 120.527 120.500 0.033 0.000 2.237 1067 R HA 0.110 4.447 4.340 -0.005 0.000 0.195 1067 R C 0.045 176.366 176.300 0.035 0.000 0.956 1067 R CA -0.099 56.041 56.100 0.067 0.000 1.029 1067 R CB 0.139 30.563 30.300 0.207 0.000 0.972 1067 R HN 0.289 nan 8.270 nan 0.000 0.493 1068 Y N -0.436 119.930 120.300 0.111 0.000 2.296 1068 Y HA 0.272 4.827 4.550 0.008 0.000 0.343 1068 Y C -0.280 175.654 175.900 0.057 0.000 1.292 1068 Y CA -1.460 56.691 58.100 0.085 0.000 1.490 1068 Y CB 0.207 38.721 38.460 0.089 0.000 1.359 1068 Y HN -0.207 nan 8.280 nan 0.000 0.599 1069 D N 0.571 121.116 120.400 0.241 0.000 2.329 1069 D HA 0.329 4.966 4.640 -0.005 0.000 0.232 1069 D C 0.591 177.048 176.300 0.262 0.000 1.088 1069 D CA 0.007 54.087 54.000 0.134 0.000 0.835 1069 D CB 1.586 42.445 40.800 0.098 0.000 1.078 1069 D HN 0.826 nan 8.370 nan 0.000 0.495 1070 A N 3.936 126.864 122.820 0.179 0.000 1.933 1070 A HA -0.057 4.260 4.320 -0.005 0.000 0.218 1070 A C 2.045 179.716 177.584 0.145 0.000 1.175 1070 A CA 1.817 53.998 52.037 0.241 0.000 0.628 1070 A CB -0.445 18.643 19.000 0.147 0.000 0.814 1070 A HN 0.636 nan 8.150 nan 0.000 0.444 1071 A N -0.832 122.044 122.820 0.093 0.000 1.930 1071 A HA -0.196 4.121 4.320 -0.005 0.000 0.217 1071 A C 2.123 179.744 177.584 0.063 0.000 1.175 1071 A CA 1.583 53.658 52.037 0.063 0.000 0.627 1071 A CB -0.504 18.521 19.000 0.042 0.000 0.815 1071 A HN 0.645 nan 8.150 nan 0.000 0.443 1072 Q N -0.556 119.291 119.800 0.078 0.000 2.079 1072 Q HA -0.071 4.266 4.340 -0.005 0.000 0.200 1072 Q C 2.106 178.140 176.000 0.057 0.000 0.974 1072 Q CA 1.169 57.010 55.803 0.064 0.000 0.840 1072 Q CB -0.273 28.510 28.738 0.075 0.000 0.898 1072 Q HN 0.653 nan 8.270 nan 0.000 0.430 1073 L N 0.254 121.526 121.223 0.082 0.000 2.012 1073 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 1073 L C 2.687 179.575 176.870 0.029 0.000 1.073 1073 L CA 1.409 56.272 54.840 0.039 0.000 0.748 1073 L CB -0.447 41.630 42.059 0.030 0.000 0.891 1073 L HN 0.257 nan 8.230 nan 0.000 0.431 1074 R N 0.403 120.929 120.500 0.044 0.000 2.081 1074 R HA -0.180 4.157 4.340 -0.005 0.000 0.235 1074 R C 2.276 178.584 176.300 0.013 0.000 1.131 1074 R CA 1.467 57.584 56.100 0.028 0.000 0.960 1074 R CB -0.213 30.108 30.300 0.035 0.000 0.856 1074 R HN 0.303 nan 8.270 nan 0.000 0.436 1075 I N 0.860 121.440 120.570 0.017 0.000 2.226 1075 I HA -0.315 3.852 4.170 -0.005 0.000 0.245 1075 I C 2.148 178.264 176.117 -0.001 0.000 1.100 1075 I CA 1.140 62.445 61.300 0.008 0.000 1.374 1075 I CB -0.182 37.825 38.000 0.011 0.000 1.057 1075 I HN 0.237 nan 8.210 nan 0.000 0.413 1076 L N 0.510 121.733 121.223 -0.000 0.000 2.079 1076 L HA -0.229 4.108 4.340 -0.005 0.000 0.210 1076 L C 2.658 179.516 176.870 -0.021 0.000 1.081 1076 L CA 1.352 56.188 54.840 -0.007 0.000 0.752 1076 L CB -0.724 41.333 42.059 -0.004 0.000 0.896 1076 L HN 0.258 nan 8.230 nan 0.000 0.433 1077 A N -0.227 122.575 122.820 -0.030 0.000 2.216 1077 A HA 0.180 4.497 4.320 -0.005 0.000 0.214 1077 A C 1.714 179.255 177.584 -0.072 0.000 1.160 1077 A CA 0.888 52.883 52.037 -0.070 0.000 0.725 1077 A CB -0.876 18.084 19.000 -0.068 0.000 0.784 1077 A HN 0.523 nan 8.150 nan 0.000 0.472 1078 G N 0.326 109.102 108.800 -0.040 0.000 2.627 1078 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.312 1078 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.312 1078 G C -0.450 174.429 174.900 -0.036 0.000 1.299 1078 G CA 0.578 45.658 45.100 -0.033 0.000 0.989 1078 G HN 0.400 nan 8.290 nan 0.000 0.547 1079 P HA -0.072 nan 4.420 nan 0.000 0.218 1079 P C 1.837 179.114 177.300 -0.038 0.000 1.146 1079 P CA 2.928 66.010 63.100 -0.030 0.000 0.813 1079 P CB -0.410 31.274 31.700 -0.026 0.000 0.778 1080 A N -0.301 122.480 122.820 -0.066 0.000 2.014 1080 A HA 0.264 4.581 4.320 -0.005 0.000 0.218 1080 A C 1.548 179.100 177.584 -0.052 0.000 1.163 1080 A CA 1.410 53.401 52.037 -0.077 0.000 0.652 1080 A CB -1.450 17.454 19.000 -0.159 0.000 0.808 1080 A HN 0.407 nan 8.150 nan 0.000 0.449 1081 G N -0.217 108.555 108.800 -0.047 0.000 2.564 1081 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.273 1081 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.273 1081 G C 0.438 175.332 174.900 -0.010 0.000 1.242 1081 G CA 0.331 45.418 45.100 -0.022 0.000 0.951 1081 G HN 0.321 nan 8.290 nan 0.000 0.564 1082 D N 0.364 120.770 120.400 0.010 0.000 2.172 1082 D HA -0.175 4.462 4.640 -0.005 0.000 0.196 1082 D C 2.740 179.064 176.300 0.039 0.000 0.999 1082 D CA 2.020 56.037 54.000 0.027 0.000 0.856 1082 D CB -0.435 40.383 40.800 0.030 0.000 0.934 1082 D HN 0.438 nan 8.370 nan 0.000 0.453 1083 S N 1.127 116.847 115.700 0.034 0.000 2.402 1083 S HA -0.158 4.309 4.470 -0.005 0.000 0.233 1083 S C 1.548 176.201 174.600 0.088 0.000 1.030 1083 S CA 0.984 59.218 58.200 0.056 0.000 1.003 1083 S CB -0.175 63.050 63.200 0.042 0.000 0.813 1083 S HN 0.230 nan 8.310 nan 0.000 0.477 1084 N N 0.505 119.227 118.700 0.038 0.000 2.353 1084 N HA 0.164 4.901 4.740 -0.005 0.000 0.185 1084 N C -0.324 175.272 175.510 0.145 0.000 1.098 1084 N CA 0.085 53.164 53.050 0.048 0.000 0.872 1084 N CB 0.139 38.461 38.487 -0.275 0.000 0.970 1084 N HN 0.193 nan 8.380 nan 0.000 0.467 1085 V N 1.133 121.106 119.914 0.099 0.000 2.546 1085 V HA 0.317 4.434 4.120 -0.005 0.000 0.284 1085 V C 0.144 176.299 176.094 0.102 0.000 1.050 1085 V CA -0.575 61.779 62.300 0.090 0.000 0.981 1085 V CB 1.790 33.643 31.823 0.051 0.000 0.990 1085 V HN -0.228 nan 8.190 nan 0.000 0.474 1086 V N 5.117 125.073 119.914 0.071 0.000 2.604 1086 V HA 0.510 4.627 4.120 -0.005 0.000 0.305 1086 V C -0.284 175.789 176.094 -0.035 0.000 1.043 1086 V CA -0.975 61.344 62.300 0.031 0.000 0.888 1086 V CB 2.042 33.867 31.823 0.004 0.000 0.995 1086 V HN 0.854 nan 8.190 nan 0.000 0.429 1087 K N 5.039 125.436 120.400 -0.005 0.000 2.376 1087 K HA 0.717 5.034 4.320 -0.005 0.000 0.257 1087 K C -1.424 175.178 176.600 0.003 0.000 0.939 1087 K CA -0.486 55.809 56.287 0.014 0.000 0.809 1087 K CB 2.126 34.700 32.500 0.122 0.000 1.121 1087 K HN 0.486 nan 8.250 nan 0.000 0.425 1088 L N 2.753 123.963 121.223 -0.023 0.000 2.329 1088 L HA 0.293 4.630 4.340 -0.005 0.000 0.279 1088 L C 1.507 178.375 176.870 -0.003 0.000 1.014 1088 L CA -0.525 54.289 54.840 -0.044 0.000 0.814 1088 L CB 1.831 43.819 42.059 -0.119 0.000 1.257 1088 L HN 0.751 nan 8.230 nan 0.000 0.424 1089 Q N 2.430 122.221 119.800 -0.015 0.000 2.049 1089 Q HA 0.035 4.372 4.340 -0.005 0.000 0.198 1089 Q C 0.119 176.095 176.000 -0.041 0.000 0.971 1089 Q CA 1.176 56.974 55.803 -0.007 0.000 0.833 1089 Q CB 0.471 29.202 28.738 -0.012 0.000 0.896 1089 Q HN 0.569 nan 8.270 nan 0.000 0.434 1090 R N -0.444 120.004 120.500 -0.087 0.000 2.854 1090 R HA 0.236 4.573 4.340 -0.005 0.000 0.271 1090 R C 0.684 176.843 176.300 -0.235 0.000 0.994 1090 R CA -0.475 55.535 56.100 -0.151 0.000 0.945 1090 R CB 0.873 31.095 30.300 -0.131 0.000 1.194 1090 R HN 0.084 nan 8.270 nan 0.000 0.476 1091 I N 1.786 122.115 120.570 -0.402 0.000 2.361 1091 I HA -0.180 3.987 4.170 -0.005 0.000 0.251 1091 I C 1.251 177.163 176.117 -0.341 0.000 1.133 1091 I CA 1.781 62.777 61.300 -0.507 0.000 1.413 1091 I CB -0.029 37.332 38.000 -1.065 0.000 1.073 1091 I HN 0.630 nan 8.210 nan 0.000 0.424 1092 E N 0.559 120.595 120.200 -0.273 0.000 2.265 1092 E HA -0.192 4.155 4.350 -0.005 0.000 0.196 1092 E C 1.555 178.076 176.600 -0.133 0.000 0.996 1092 E CA 1.185 57.480 56.400 -0.175 0.000 0.832 1092 E CB -0.282 29.339 29.700 -0.131 0.000 0.756 1092 E HN 0.532 nan 8.360 nan 0.000 0.491 1093 D N -0.334 119.981 120.400 -0.141 0.000 2.347 1093 D HA -0.066 4.571 4.640 -0.005 0.000 0.215 1093 D C 1.672 177.898 176.300 -0.124 0.000 0.976 1093 D CA 0.165 54.099 54.000 -0.110 0.000 0.884 1093 D CB 0.057 40.797 40.800 -0.100 0.000 0.915 1093 D HN 0.134 nan 8.370 nan 0.000 0.526 1094 L N 1.881 123.000 121.223 -0.172 0.000 1.988 1094 L HA -0.040 4.297 4.340 -0.005 0.000 0.207 1094 L C -0.922 175.933 176.870 -0.024 0.000 1.071 1094 L CA 1.930 56.638 54.840 -0.219 0.000 0.744 1094 L CB -1.415 40.440 42.059 -0.340 0.000 0.893 1094 L HN -0.061 nan 8.230 nan 0.000 0.433 1095 P HA -0.157 nan 4.420 nan 0.000 0.218 1095 P C 1.477 178.826 177.300 0.081 0.000 1.149 1095 P CA 2.234 65.411 63.100 0.128 0.000 0.817 1095 P CB -0.538 31.191 31.700 0.048 0.000 0.785 1096 T N -3.495 111.071 114.554 0.019 0.000 2.929 1096 T HA -0.096 4.251 4.350 -0.005 0.000 0.271 1096 T C 1.988 176.701 174.700 0.021 0.000 1.085 1096 T CA 0.856 62.960 62.100 0.007 0.000 1.125 1096 T CB -1.124 67.734 68.868 -0.016 0.000 0.874 1096 T HN -0.008 nan 8.240 nan 0.000 0.494 1097 M N 1.225 120.844 119.600 0.030 0.000 2.195 1097 M HA -0.075 4.402 4.480 -0.005 0.000 0.260 1097 M C 2.329 178.686 176.300 0.095 0.000 1.066 1097 M CA 1.741 57.061 55.300 0.033 0.000 1.089 1097 M CB -0.370 32.203 32.600 -0.045 0.000 1.377 1097 M HN 0.457 nan 8.290 nan 0.000 0.411 1098 V N -4.776 115.203 119.914 0.110 0.000 3.523 1098 V HA 0.057 4.174 4.120 -0.005 0.000 0.255 1098 V C 2.017 178.103 176.094 -0.014 0.000 1.226 1098 V CA 0.897 63.228 62.300 0.052 0.000 1.092 1098 V CB -0.940 30.885 31.823 0.003 0.000 0.817 1098 V HN 0.452 nan 8.190 nan 0.000 0.458 1099 T N -1.065 113.488 114.554 -0.001 0.000 2.978 1099 T HA 0.121 4.468 4.350 -0.005 0.000 0.262 1099 T C 1.872 176.558 174.700 -0.023 0.000 1.063 1099 T CA 1.302 63.391 62.100 -0.019 0.000 1.140 1099 T CB -0.403 68.458 68.868 -0.011 0.000 0.886 1099 T HN 0.417 nan 8.240 nan 0.000 0.470 1100 L N 0.564 121.779 121.223 -0.014 0.000 2.270 1100 L HA 0.400 4.736 4.340 -0.005 0.000 0.210 1100 L C 1.537 178.394 176.870 -0.021 0.000 1.104 1100 L CA 0.586 55.418 54.840 -0.015 0.000 0.804 1100 L CB -0.417 41.638 42.059 -0.007 0.000 0.937 1100 L HN 0.599 nan 8.230 nan 0.000 0.450 1101 G N -1.635 107.147 108.800 -0.030 0.000 2.554 1101 G HA2 0.154 4.111 3.960 -0.005 0.000 0.306 1101 G HA3 0.154 4.111 3.960 -0.005 0.000 0.306 1101 G C -0.682 174.160 174.900 -0.097 0.000 1.320 1101 G CA -0.482 44.588 45.100 -0.049 0.000 0.800 1101 G HN -0.137 nan 8.290 nan 0.000 0.481 1102 N N 0.147 118.749 118.700 -0.164 0.000 2.187 1102 N HA 0.068 4.805 4.740 -0.005 0.000 0.212 1102 N C 1.817 177.117 175.510 -0.350 0.000 1.152 1102 N CA 0.589 53.413 53.050 -0.375 0.000 0.872 1102 N CB 1.331 39.386 38.487 -0.720 0.000 1.025 1102 N HN 0.385 nan 8.380 nan 0.000 0.514 1103 S N 0.898 116.547 115.700 -0.085 0.000 2.368 1103 S HA -0.189 4.278 4.470 -0.005 0.000 0.226 1103 S C 1.691 176.331 174.600 0.066 0.000 1.044 1103 S CA 1.163 59.385 58.200 0.036 0.000 1.062 1103 S CB -0.304 62.947 63.200 0.084 0.000 0.931 1103 S HN 0.337 nan 8.310 nan 0.000 0.440 1104 F N 2.101 122.025 119.950 -0.044 0.000 2.113 1104 F HA 0.083 4.607 4.527 -0.004 0.000 0.297 1104 F C 1.932 177.683 175.800 -0.083 0.000 1.103 1104 F CA 1.476 59.464 58.000 -0.021 0.000 1.248 1104 F CB -0.579 38.447 39.000 0.043 0.000 0.999 1104 F HN 0.210 nan 8.300 nan 0.000 0.475 1105 L N -0.505 120.576 121.223 -0.236 0.000 2.043 1105 L HA -0.301 4.036 4.340 -0.005 0.000 0.212 1105 L C 2.445 179.119 176.870 -0.326 0.000 1.075 1105 L CA 1.986 56.571 54.840 -0.425 0.000 0.752 1105 L CB -1.267 40.519 42.059 -0.456 0.000 0.891 1105 L HN 0.275 nan 8.230 nan 0.000 0.432 1106 H N -0.581 118.359 119.070 -0.216 0.000 2.457 1106 H HA -0.143 4.410 4.556 -0.005 0.000 0.294 1106 H C 2.269 177.495 175.328 -0.169 0.000 1.064 1106 H CA 0.701 56.654 56.048 -0.158 0.000 1.330 1106 H CB 0.203 29.914 29.762 -0.086 0.000 1.395 1106 H HN 0.224 nan 8.280 nan 0.000 0.541 1107 K N 0.667 120.997 120.400 -0.117 0.000 2.209 1107 K HA -0.068 4.249 4.320 -0.005 0.000 0.204 1107 K C 0.466 176.921 176.600 -0.241 0.000 1.048 1107 K CA 0.321 56.526 56.287 -0.136 0.000 0.940 1107 K CB 0.151 32.551 32.500 -0.167 0.000 0.729 1107 K HN 0.172 nan 8.250 nan 0.000 0.451 1108 L N 0.000 120.948 121.223 -0.458 0.000 2.949 1108 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 1108 L CA 0.000 54.608 54.840 -0.386 0.000 0.813 1108 L CB 0.000 41.818 42.059 -0.402 0.000 0.961 1108 L HN 0.000 nan 8.230 nan 0.000 0.502