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_B DATA FIRST_RESID 922 DATA SEQUENCE DcSQPLDVIL LLDGSSSFPA SYFDEMKSFA KAFISKANIG PRLTQVSVLQ DATA SEQUENCE YGSITTIDVP WNVVPEKAHL LSLVDVMQRE GGPSQIGDAL GFAVRYLTSE DATA SEQUENCE MHGARPGASK AVVILVTDVS VDSVDAAADA ARSNRVTVFP IGIGDRYDAA DATA SEQUENCE QLRILAGPAG DSNVVKLQRI EDLPTMVTLG NSFLHKLcS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 922 D HA 0.000 nan 4.640 nan 0.000 0.175 922 D C 0.000 176.265 176.300 -0.058 0.000 2.045 922 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 922 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 923 c N 2.361 120.932 118.600 -0.048 0.000 2.657 923 c HA 0.505 5.075 4.570 -0.000 0.000 0.404 923 c C 2.027 176.093 174.090 -0.040 0.000 1.369 923 c CA 0.815 57.111 56.329 -0.055 0.000 1.665 923 c CB -0.802 41.684 42.510 -0.039 0.000 2.453 923 c HN 0.457 nan 8.230 nan 0.000 0.599 924 S N 2.960 118.634 115.700 -0.042 0.000 2.511 924 S HA 0.049 4.519 4.470 -0.000 0.000 0.214 924 S C 0.414 174.997 174.600 -0.027 0.000 0.997 924 S CA -0.063 58.118 58.200 -0.032 0.000 0.908 924 S CB -0.159 63.021 63.200 -0.033 0.000 0.803 924 S HN 0.875 nan 8.310 nan 0.000 0.504 925 Q N 3.399 123.182 119.800 -0.028 0.000 2.304 925 Q HA 0.399 4.738 4.340 -0.000 0.000 0.260 925 Q C -2.991 172.998 176.000 -0.019 0.000 0.965 925 Q CA -2.083 53.707 55.803 -0.022 0.000 0.898 925 Q CB 0.312 29.038 28.738 -0.019 0.000 1.196 925 Q HN 0.099 nan 8.270 nan 0.000 0.402 926 P HA 0.067 nan 4.420 nan 0.000 0.263 926 P C -1.456 175.829 177.300 -0.024 0.000 1.195 926 P CA -0.045 63.039 63.100 -0.027 0.000 0.762 926 P CB 0.478 32.154 31.700 -0.040 0.000 0.799 927 L N 3.678 124.893 121.223 -0.013 0.000 2.470 927 L HA 0.510 4.850 4.340 -0.000 0.000 0.268 927 L C -1.404 175.475 176.870 0.015 0.000 0.964 927 L CA -0.346 54.498 54.840 0.007 0.000 0.839 927 L CB 2.010 44.092 42.059 0.038 0.000 1.276 927 L HN 0.078 nan 8.230 nan 0.000 0.403 928 D N 3.870 124.255 120.400 -0.024 0.000 2.392 928 D HA 0.465 5.105 4.640 -0.000 0.000 0.228 928 D C -0.977 175.448 176.300 0.208 0.000 1.074 928 D CA 0.292 54.253 54.000 -0.065 0.000 0.838 928 D CB 2.111 42.625 40.800 -0.477 0.000 1.067 928 D HN 0.349 nan 8.370 nan 0.000 0.511 929 V N 4.154 124.305 119.914 0.395 0.000 2.604 929 V HA 0.526 4.645 4.120 -0.000 0.000 0.305 929 V C -0.771 175.520 176.094 0.328 0.000 1.043 929 V CA -0.660 61.841 62.300 0.334 0.000 0.888 929 V CB 1.665 33.620 31.823 0.221 0.000 0.995 929 V HN 0.403 nan 8.190 nan 0.000 0.429 930 I N 6.902 127.620 120.570 0.246 0.000 2.377 930 I HA 0.410 4.580 4.170 -0.000 0.000 0.293 930 I C -0.547 175.596 176.117 0.044 0.000 0.987 930 I CA -0.570 60.795 61.300 0.109 0.000 1.185 930 I CB 1.717 39.818 38.000 0.168 0.000 1.341 930 I HN 0.412 nan 8.210 nan 0.000 0.455 931 L N 7.164 128.367 121.223 -0.033 0.000 2.264 931 L HA 0.338 4.678 4.340 -0.000 0.000 0.287 931 L C -0.622 176.274 176.870 0.044 0.000 1.039 931 L CA -0.660 54.163 54.840 -0.030 0.000 0.829 931 L CB 1.174 43.152 42.059 -0.136 0.000 1.211 931 L HN 0.398 nan 8.230 nan 0.000 0.427 932 L N 5.944 127.233 121.223 0.109 0.000 2.288 932 L HA 0.402 4.742 4.340 -0.000 0.000 0.283 932 L C -0.194 176.771 176.870 0.158 0.000 1.072 932 L CA 0.020 54.955 54.840 0.159 0.000 0.862 932 L CB 0.426 42.615 42.059 0.217 0.000 1.245 932 L HN 0.397 nan 8.230 nan 0.000 0.432 933 L N 2.994 124.267 121.223 0.084 0.000 2.418 933 L HA 0.290 4.630 4.340 -0.000 0.000 0.265 933 L C 0.209 176.994 176.870 -0.142 0.000 1.143 933 L CA -0.537 54.308 54.840 0.009 0.000 0.809 933 L CB 0.625 42.672 42.059 -0.021 0.000 1.124 933 L HN 0.502 nan 8.230 nan 0.000 0.456 934 D N 1.573 121.843 120.400 -0.216 0.000 2.393 934 D HA 0.173 4.812 4.640 -0.000 0.000 0.232 934 D C 0.669 176.834 176.300 -0.224 0.000 1.192 934 D CA -0.206 53.435 54.000 -0.598 0.000 0.882 934 D CB 1.447 42.110 40.800 -0.229 0.000 1.038 934 D HN 0.648 nan 8.370 nan 0.000 0.499 935 G N 2.526 111.108 108.800 -0.363 0.000 3.523 935 G HA2 0.093 4.053 3.960 -0.000 0.000 0.270 935 G HA3 0.093 4.053 3.960 -0.000 0.000 0.270 935 G C 0.673 175.411 174.900 -0.270 0.000 1.134 935 G CA -0.075 44.870 45.100 -0.258 0.000 0.825 935 G HN 0.484 nan 8.290 nan 0.000 0.534 936 S N -0.707 114.868 115.700 -0.209 0.000 2.617 936 S HA 0.291 4.760 4.470 -0.000 0.000 0.259 936 S C 1.111 175.657 174.600 -0.091 0.000 1.301 936 S CA -0.045 58.092 58.200 -0.106 0.000 0.984 936 S CB 1.505 64.696 63.200 -0.016 0.000 0.954 936 S HN -0.040 nan 8.310 nan 0.000 0.572 937 S N 0.769 116.419 115.700 -0.082 0.000 2.710 937 S HA 0.114 4.583 4.470 -0.000 0.000 0.224 937 S C 1.645 176.176 174.600 -0.116 0.000 0.948 937 S CA 0.101 58.245 58.200 -0.093 0.000 0.949 937 S CB -0.483 62.663 63.200 -0.090 0.000 0.778 937 S HN 0.712 nan 8.310 nan 0.000 0.498 938 S N 1.080 116.715 115.700 -0.108 0.000 2.353 938 S HA 0.028 4.498 4.470 -0.000 0.000 0.222 938 S C 0.280 174.592 174.600 -0.481 0.000 1.035 938 S CA 1.270 59.326 58.200 -0.239 0.000 1.025 938 S CB -0.069 63.064 63.200 -0.112 0.000 0.902 938 S HN 0.435 nan 8.310 nan 0.000 0.440 939 F N 0.695 120.491 119.950 -0.257 0.000 2.594 939 F HA 0.570 5.097 4.527 -0.000 0.000 0.335 939 F C -2.112 173.512 175.800 -0.293 0.000 1.058 939 F CA -2.366 55.365 58.000 -0.449 0.000 0.981 939 F CB 0.217 38.545 39.000 -1.121 0.000 1.289 939 F HN -0.025 nan 8.300 nan 0.000 0.490 940 P HA 0.033 nan 4.420 nan 0.000 0.269 940 P C -0.095 177.287 177.300 0.137 0.000 1.211 940 P CA 0.316 63.454 63.100 0.063 0.000 0.781 940 P CB 0.532 32.305 31.700 0.122 0.000 0.877 941 A N 1.715 124.600 122.820 0.109 0.000 2.076 941 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 941 A C 2.089 179.801 177.584 0.213 0.000 1.160 941 A CA 1.994 54.112 52.037 0.135 0.000 0.653 941 A CB -1.580 17.465 19.000 0.075 0.000 0.801 941 A HN 0.624 nan 8.150 nan 0.000 0.455 942 S N -1.422 114.407 115.700 0.214 0.000 2.419 942 S HA -0.218 4.252 4.470 -0.000 0.000 0.233 942 S C 1.780 176.510 174.600 0.215 0.000 1.016 942 S CA 1.390 59.705 58.200 0.191 0.000 0.974 942 S CB -0.758 62.543 63.200 0.169 0.000 0.786 942 S HN 0.539 nan 8.310 nan 0.000 0.492 943 Y N 0.859 121.201 120.300 0.071 0.000 2.145 943 Y HA 0.045 4.595 4.550 -0.000 0.000 0.286 943 Y C 2.181 178.120 175.900 0.066 0.000 1.145 943 Y CA 0.676 58.796 58.100 0.033 0.000 1.148 943 Y CB -1.051 37.431 38.460 0.035 0.000 0.981 943 Y HN 0.361 nan 8.280 nan 0.000 0.507 944 F N 1.073 121.103 119.950 0.134 0.000 2.216 944 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 944 F C 1.890 177.704 175.800 0.025 0.000 1.085 944 F CA 1.643 59.670 58.000 0.045 0.000 1.326 944 F CB -0.314 38.698 39.000 0.021 0.000 1.027 944 F HN 0.011 nan 8.300 nan 0.000 0.497 945 D N 0.178 120.645 120.400 0.112 0.000 2.117 945 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 945 D C 2.185 178.443 176.300 -0.069 0.000 0.987 945 D CA 1.246 55.250 54.000 0.006 0.000 0.829 945 D CB -0.311 40.523 40.800 0.056 0.000 0.961 945 D HN 0.372 nan 8.370 nan 0.000 0.460 946 E N 0.045 120.205 120.200 -0.067 0.000 2.150 946 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 946 E C 2.222 178.769 176.600 -0.087 0.000 0.985 946 E CA 0.462 56.806 56.400 -0.094 0.000 0.814 946 E CB -0.161 29.441 29.700 -0.164 0.000 0.752 946 E HN 0.421 nan 8.360 nan 0.000 0.466 947 M N 0.373 119.887 119.600 -0.144 0.000 2.175 947 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 947 M C 2.162 178.383 176.300 -0.132 0.000 1.063 947 M CA 1.392 56.601 55.300 -0.152 0.000 1.119 947 M CB -0.184 32.258 32.600 -0.263 0.000 1.377 947 M HN -0.073 nan 8.290 nan 0.000 0.415 948 K N -0.230 119.999 120.400 -0.285 0.000 2.097 948 K HA -0.050 4.269 4.320 -0.000 0.000 0.205 948 K C 2.122 178.668 176.600 -0.091 0.000 1.050 948 K CA 1.431 57.577 56.287 -0.235 0.000 0.938 948 K CB -0.118 32.220 32.500 -0.270 0.000 0.718 948 K HN 0.167 nan 8.250 nan 0.000 0.442 949 S N 0.882 116.551 115.700 -0.051 0.000 2.368 949 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 949 S C 1.597 176.215 174.600 0.030 0.000 1.030 949 S CA 1.139 59.332 58.200 -0.013 0.000 0.999 949 S CB -0.319 62.876 63.200 -0.010 0.000 0.844 949 S HN 0.323 nan 8.310 nan 0.000 0.459 950 F N 2.790 122.692 119.950 -0.081 0.000 2.095 950 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 950 F C 2.300 178.107 175.800 0.012 0.000 1.104 950 F CA 1.196 59.170 58.000 -0.043 0.000 1.232 950 F CB -0.853 38.096 39.000 -0.085 0.000 0.987 950 F HN 0.168 nan 8.300 nan 0.000 0.475 951 A N 0.453 123.195 122.820 -0.130 0.000 1.902 951 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 951 A C 2.245 179.754 177.584 -0.125 0.000 1.181 951 A CA 2.006 53.915 52.037 -0.213 0.000 0.623 951 A CB -0.738 18.202 19.000 -0.100 0.000 0.818 951 A HN 0.515 nan 8.150 nan 0.000 0.443 952 K N -0.305 120.048 120.400 -0.080 0.000 2.057 952 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 952 K C 2.316 178.891 176.600 -0.042 0.000 1.050 952 K CA 1.096 57.355 56.287 -0.046 0.000 0.935 952 K CB -0.323 32.154 32.500 -0.038 0.000 0.715 952 K HN 0.434 nan 8.250 nan 0.000 0.439 953 A N 1.106 123.889 122.820 -0.061 0.000 1.902 953 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 953 A C 2.015 179.554 177.584 -0.075 0.000 1.181 953 A CA 1.150 53.150 52.037 -0.062 0.000 0.623 953 A CB -0.714 18.256 19.000 -0.051 0.000 0.818 953 A HN 0.329 nan 8.150 nan 0.000 0.443 954 F N 0.666 120.434 119.950 -0.303 0.000 2.069 954 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 954 F C 1.993 177.692 175.800 -0.169 0.000 1.113 954 F CA 1.957 59.782 58.000 -0.293 0.000 1.214 954 F CB -0.253 38.452 39.000 -0.491 0.000 0.978 954 F HN 0.182 nan 8.300 nan 0.000 0.474 955 I N -0.718 119.950 120.570 0.163 0.000 2.286 955 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 955 I C 2.424 178.538 176.117 -0.005 0.000 1.115 955 I CA 1.366 62.729 61.300 0.104 0.000 1.392 955 I CB -0.673 37.376 38.000 0.082 0.000 1.065 955 I HN 0.057 nan 8.210 nan 0.000 0.418 956 S N 0.470 116.153 115.700 -0.029 0.000 2.383 956 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 956 S C 1.856 176.413 174.600 -0.072 0.000 1.030 956 S CA 1.239 59.414 58.200 -0.042 0.000 1.002 956 S CB -0.070 63.106 63.200 -0.040 0.000 0.829 956 S HN 0.319 nan 8.310 nan 0.000 0.467 957 K N 0.974 121.296 120.400 -0.129 0.000 2.352 957 K HA 0.361 4.681 4.320 -0.000 0.000 0.194 957 K C 0.707 177.187 176.600 -0.200 0.000 1.038 957 K CA 0.066 56.256 56.287 -0.163 0.000 1.023 957 K CB -0.289 32.088 32.500 -0.205 0.000 0.840 957 K HN 0.308 nan 8.250 nan 0.000 0.519 958 A N 1.866 124.546 122.820 -0.235 0.000 2.425 958 A HA 0.044 4.364 4.320 -0.000 0.000 0.242 958 A C 0.220 177.748 177.584 -0.093 0.000 1.077 958 A CA -0.169 51.738 52.037 -0.217 0.000 0.781 958 A CB -0.190 18.711 19.000 -0.166 0.000 1.020 958 A HN 0.361 nan 8.150 nan 0.000 0.494 959 N N 2.085 120.744 118.700 -0.069 0.000 3.124 959 N HA 0.139 4.879 4.740 -0.000 0.000 0.284 959 N C -0.409 175.099 175.510 -0.004 0.000 1.209 959 N CA -0.552 52.480 53.050 -0.031 0.000 1.149 959 N CB -0.187 38.283 38.487 -0.028 0.000 1.434 959 N HN 0.480 nan 8.380 nan 0.000 0.529 960 I N 2.047 122.621 120.570 0.008 0.000 2.668 960 I HA 0.166 4.336 4.170 -0.000 0.000 0.285 960 I C 1.124 177.262 176.117 0.034 0.000 1.168 960 I CA 0.618 61.940 61.300 0.037 0.000 1.424 960 I CB 0.177 38.206 38.000 0.048 0.000 1.377 960 I HN 0.470 nan 8.210 nan 0.000 0.560 961 G N 8.101 116.927 108.800 0.043 0.000 2.473 961 G HA2 0.344 4.303 3.960 -0.000 0.000 0.298 961 G HA3 0.344 4.303 3.960 -0.000 0.000 0.298 961 G C -2.443 172.476 174.900 0.033 0.000 1.575 961 G CA -0.498 44.622 45.100 0.032 0.000 0.846 961 G HN 0.303 nan 8.290 nan 0.000 0.585 962 P HA -0.074 nan 4.420 nan 0.000 0.225 962 P C 0.909 178.208 177.300 -0.001 0.000 1.148 962 P CA 0.794 63.906 63.100 0.020 0.000 0.779 962 P CB 0.383 32.094 31.700 0.020 0.000 0.780 963 R N -1.737 118.762 120.500 -0.002 0.000 2.565 963 R HA 0.368 4.708 4.340 -0.000 0.000 0.347 963 R C 1.246 177.538 176.300 -0.012 0.000 1.010 963 R CA -0.164 55.928 56.100 -0.013 0.000 1.126 963 R CB 0.467 30.759 30.300 -0.012 0.000 1.331 963 R HN 0.214 nan 8.270 nan 0.000 0.552 964 L N -1.218 120.003 121.223 -0.003 0.000 2.741 964 L HA 0.389 4.728 4.340 -0.000 0.000 0.217 964 L C 0.174 177.050 176.870 0.010 0.000 1.579 964 L CA -0.449 54.391 54.840 -0.001 0.000 2.792 964 L CB 0.385 42.445 42.059 0.001 0.000 2.589 964 L HN -0.204 nan 8.230 nan 0.000 0.856 965 T N 1.304 115.875 114.554 0.028 0.000 2.795 965 T HA 0.397 4.747 4.350 -0.000 0.000 0.282 965 T C -0.694 174.068 174.700 0.103 0.000 0.980 965 T CA -0.385 61.751 62.100 0.061 0.000 1.012 965 T CB 1.231 70.135 68.868 0.059 0.000 0.936 965 T HN 0.184 nan 8.240 nan 0.000 0.457 966 Q N 2.019 121.908 119.800 0.148 0.000 2.331 966 Q HA 0.576 4.916 4.340 -0.000 0.000 0.267 966 Q C -1.178 175.053 176.000 0.386 0.000 1.006 966 Q CA -0.801 55.147 55.803 0.242 0.000 0.818 966 Q CB 2.415 31.290 28.738 0.228 0.000 1.276 966 Q HN 0.388 nan 8.270 nan 0.000 0.450 967 V N 1.731 121.839 119.914 0.324 0.000 2.384 967 V HA 0.372 4.491 4.120 -0.000 0.000 0.287 967 V C -0.213 175.952 176.094 0.119 0.000 1.020 967 V CA -0.500 61.952 62.300 0.254 0.000 0.850 967 V CB 1.615 33.553 31.823 0.191 0.000 0.987 967 V HN 0.702 nan 8.190 nan 0.000 0.436 968 S N 3.994 119.642 115.700 -0.086 0.000 2.549 968 S HA 0.789 5.259 4.470 -0.000 0.000 0.297 968 S C -0.778 173.700 174.600 -0.203 0.000 1.115 968 S CA -0.463 57.512 58.200 -0.376 0.000 1.059 968 S CB 1.602 64.085 63.200 -1.196 0.000 1.046 968 S HN 0.492 nan 8.310 nan 0.000 0.506 969 V N 5.372 125.192 119.914 -0.157 0.000 2.483 969 V HA 0.593 4.712 4.120 -0.000 0.000 0.297 969 V C -0.919 175.126 176.094 -0.083 0.000 1.027 969 V CA -0.622 61.620 62.300 -0.096 0.000 0.855 969 V CB 1.178 32.956 31.823 -0.075 0.000 0.995 969 V HN 0.751 nan 8.190 nan 0.000 0.424 970 L N 4.104 125.304 121.223 -0.039 0.000 2.279 970 L HA 0.807 5.146 4.340 -0.000 0.000 0.262 970 L C -0.256 176.634 176.870 0.034 0.000 1.019 970 L CA -0.299 54.529 54.840 -0.020 0.000 0.823 970 L CB 2.206 44.277 42.059 0.020 0.000 1.358 970 L HN 0.877 nan 8.230 nan 0.000 0.432 971 Q N 0.164 119.981 119.800 0.029 0.000 2.377 971 Q HA 0.634 4.974 4.340 -0.000 0.000 0.279 971 Q C -1.862 174.156 176.000 0.029 0.000 1.049 971 Q CA -0.961 54.874 55.803 0.054 0.000 0.825 971 Q CB 2.182 31.002 28.738 0.136 0.000 1.401 971 Q HN 0.464 nan 8.270 nan 0.000 0.404 972 Y N -0.702 119.594 120.300 -0.007 0.000 2.485 972 Y HA 0.965 5.515 4.550 -0.000 0.000 0.345 972 Y C -0.074 175.797 175.900 -0.048 0.000 0.998 972 Y CA -0.196 57.870 58.100 -0.057 0.000 1.059 972 Y CB 2.067 40.503 38.460 -0.041 0.000 1.234 972 Y HN 0.937 nan 8.280 nan 0.000 0.461 973 G N 0.473 109.336 108.800 0.105 0.000 3.206 973 G HA2 0.134 4.093 3.960 -0.000 0.000 0.146 973 G HA3 0.134 4.093 3.960 -0.000 0.000 0.146 973 G C 0.157 175.081 174.900 0.039 0.000 1.214 973 G CA -0.102 45.017 45.100 0.031 0.000 1.297 973 G HN 0.537 nan 8.290 nan 0.000 0.659 974 S N 0.309 115.998 115.700 -0.018 0.000 2.370 974 S HA 0.032 4.502 4.470 -0.000 0.000 0.226 974 S C 1.209 175.791 174.600 -0.029 0.000 1.033 974 S CA 1.765 59.951 58.200 -0.023 0.000 1.011 974 S CB -0.681 62.495 63.200 -0.040 0.000 0.852 974 S HN 0.666 nan 8.310 nan 0.000 0.457 975 I N -2.830 117.707 120.570 -0.054 0.000 3.264 975 I HA 0.549 4.719 4.170 -0.000 0.000 0.315 975 I C -1.156 174.873 176.117 -0.147 0.000 1.154 975 I CA -1.061 60.179 61.300 -0.101 0.000 0.962 975 I CB 2.127 40.056 38.000 -0.118 0.000 1.265 975 I HN -0.334 nan 8.210 nan 0.000 0.463 976 T N 1.696 116.060 114.554 -0.316 0.000 2.794 976 T HA 0.583 4.932 4.350 -0.000 0.000 0.280 976 T C -0.189 174.128 174.700 -0.637 0.000 0.987 976 T CA -0.399 61.434 62.100 -0.445 0.000 0.993 976 T CB 1.247 69.756 68.868 -0.598 0.000 0.939 976 T HN 0.855 nan 8.240 nan 0.000 0.449 977 T N 0.416 114.745 114.554 -0.374 0.000 2.887 977 T HA 0.719 5.069 4.350 -0.000 0.000 0.288 977 T C -0.336 174.246 174.700 -0.196 0.000 1.021 977 T CA -0.893 61.039 62.100 -0.279 0.000 1.000 977 T CB 0.788 69.563 68.868 -0.156 0.000 1.034 977 T HN 0.424 nan 8.240 nan 0.000 0.467 978 I N 2.847 123.323 120.570 -0.157 0.000 2.291 978 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 978 I C 0.444 176.491 176.117 -0.116 0.000 1.050 978 I CA -0.495 60.698 61.300 -0.178 0.000 1.245 978 I CB 0.898 38.703 38.000 -0.325 0.000 1.405 978 I HN 0.742 nan 8.210 nan 0.000 0.478 979 D N 4.675 125.022 120.400 -0.088 0.000 2.327 979 D HA 0.083 4.723 4.640 -0.000 0.000 0.205 979 D C 0.218 176.484 176.300 -0.056 0.000 0.989 979 D CA 1.070 55.039 54.000 -0.052 0.000 0.873 979 D CB 1.014 41.805 40.800 -0.016 0.000 0.955 979 D HN 0.191 nan 8.370 nan 0.000 0.515 980 V N 3.869 123.736 119.914 -0.079 0.000 2.443 980 V HA 0.208 4.328 4.120 -0.000 0.000 0.272 980 V C -2.329 173.714 176.094 -0.085 0.000 1.002 980 V CA -1.350 60.910 62.300 -0.066 0.000 0.840 980 V CB 2.322 34.105 31.823 -0.067 0.000 1.042 980 V HN -0.080 nan 8.190 nan 0.000 0.446 981 P HA 0.118 nan 4.420 nan 0.000 0.274 981 P C 0.459 177.825 177.300 0.110 0.000 1.256 981 P CA -0.237 62.884 63.100 0.035 0.000 0.795 981 P CB 1.218 33.004 31.700 0.143 0.000 1.038 982 W N 0.471 121.937 121.300 0.277 0.000 2.342 982 W HA -0.179 4.480 4.660 -0.001 0.000 0.297 982 W C 1.849 178.434 176.519 0.110 0.000 1.213 982 W CA 0.974 58.399 57.345 0.134 0.000 1.251 982 W CB -1.015 28.456 29.460 0.019 0.000 1.136 982 W HN 0.389 nan 8.180 nan 0.000 0.526 983 N N 0.760 119.676 118.700 0.359 0.000 2.370 983 N HA -0.014 4.725 4.740 -0.000 0.000 0.198 983 N C 0.179 175.797 175.510 0.181 0.000 1.156 983 N CA 0.512 53.703 53.050 0.235 0.000 0.839 983 N CB -1.514 37.091 38.487 0.196 0.000 0.989 983 N HN 0.044 nan 8.380 nan 0.000 0.468 984 V N -2.438 117.589 119.914 0.189 0.000 3.185 984 V HA 0.271 4.391 4.120 -0.000 0.000 0.305 984 V C 0.725 176.934 176.094 0.190 0.000 1.090 984 V CA -1.204 61.209 62.300 0.189 0.000 1.107 984 V CB 0.629 32.555 31.823 0.171 0.000 1.061 984 V HN -0.075 nan 8.190 nan 0.000 0.480 985 V N 4.458 124.498 119.914 0.210 0.000 2.540 985 V HA 0.163 4.283 4.120 -0.000 0.000 0.297 985 V C -1.464 174.734 176.094 0.174 0.000 1.024 985 V CA -0.561 61.814 62.300 0.125 0.000 1.105 985 V CB 0.602 32.407 31.823 -0.031 0.000 0.938 985 V HN 0.974 nan 8.190 nan 0.000 0.482 986 P HA 0.171 nan 4.420 nan 0.000 0.230 986 P C -0.271 177.086 177.300 0.094 0.000 1.791 986 P CA 0.189 63.358 63.100 0.115 0.000 1.020 986 P CB 0.361 32.118 31.700 0.095 0.000 1.977 987 E N 2.016 122.289 120.200 0.121 0.000 2.224 987 E HA 0.162 4.512 4.350 -0.000 0.000 0.265 987 E C 0.533 177.200 176.600 0.113 0.000 0.878 987 E CA -0.606 55.852 56.400 0.096 0.000 0.759 987 E CB 1.757 31.501 29.700 0.074 0.000 1.164 987 E HN 0.021 nan 8.360 nan 0.000 0.414 988 K N 1.995 122.438 120.400 0.072 0.000 2.020 988 K HA -0.195 4.124 4.320 -0.000 0.000 0.212 988 K C 1.819 178.454 176.600 0.059 0.000 1.050 988 K CA 1.834 58.154 56.287 0.055 0.000 0.929 988 K CB -0.058 32.460 32.500 0.030 0.000 0.714 988 K HN 0.514 nan 8.250 nan 0.000 0.443 989 A N 0.957 123.815 122.820 0.064 0.000 1.940 989 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 989 A C 1.993 179.638 177.584 0.101 0.000 1.176 989 A CA 1.986 54.062 52.037 0.064 0.000 0.631 989 A CB -0.753 18.281 19.000 0.057 0.000 0.814 989 A HN 0.399 nan 8.150 nan 0.000 0.446 990 H N -0.132 118.947 119.070 0.015 0.000 2.299 990 H HA 0.034 4.590 4.556 -0.000 0.000 0.302 990 H C 1.771 177.112 175.328 0.020 0.000 1.078 990 H CA 1.907 57.966 56.048 0.019 0.000 1.323 990 H CB -0.338 29.438 29.762 0.023 0.000 1.381 990 H HN 0.347 nan 8.280 nan 0.000 0.498 991 L N -0.595 120.634 121.223 0.009 0.000 2.042 991 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 991 L C 2.330 179.163 176.870 -0.061 0.000 1.076 991 L CA 0.811 55.617 54.840 -0.055 0.000 0.749 991 L CB -0.442 41.631 42.059 0.023 0.000 0.893 991 L HN 0.255 nan 8.230 nan 0.000 0.432 992 L N -0.246 120.963 121.223 -0.024 0.000 2.046 992 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 992 L C 2.898 179.745 176.870 -0.038 0.000 1.077 992 L CA 2.077 56.902 54.840 -0.025 0.000 0.747 992 L CB -0.870 41.185 42.059 -0.008 0.000 0.896 992 L HN 0.395 nan 8.230 nan 0.000 0.432 993 S N -1.251 114.424 115.700 -0.041 0.000 2.402 993 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 993 S C 1.992 176.549 174.600 -0.071 0.000 1.021 993 S CA 0.933 59.110 58.200 -0.039 0.000 0.974 993 S CB -0.698 62.496 63.200 -0.010 0.000 0.800 993 S HN 0.414 nan 8.310 nan 0.000 0.484 994 L N 0.909 122.052 121.223 -0.133 0.000 2.156 994 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 994 L C 2.633 179.460 176.870 -0.072 0.000 1.095 994 L CA 0.615 55.378 54.840 -0.129 0.000 0.770 994 L CB -0.570 41.367 42.059 -0.203 0.000 0.914 994 L HN 0.242 nan 8.230 nan 0.000 0.439 995 V N -0.430 119.445 119.914 -0.066 0.000 2.358 995 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 995 V C 2.095 178.169 176.094 -0.034 0.000 1.047 995 V CA 1.666 63.934 62.300 -0.054 0.000 1.035 995 V CB -0.457 31.327 31.823 -0.065 0.000 0.658 995 V HN 0.393 nan 8.190 nan 0.000 0.452 996 D N 0.592 120.974 120.400 -0.029 0.000 2.158 996 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 996 D C 2.089 178.398 176.300 0.014 0.000 0.995 996 D CA 1.900 55.895 54.000 -0.009 0.000 0.846 996 D CB -0.281 40.514 40.800 -0.007 0.000 0.941 996 D HN 0.528 nan 8.370 nan 0.000 0.456 997 V N -1.656 118.263 119.914 0.008 0.000 3.380 997 V HA 0.028 4.148 4.120 -0.000 0.000 0.268 997 V C 1.100 177.222 176.094 0.048 0.000 1.168 997 V CA 0.132 62.445 62.300 0.021 0.000 1.156 997 V CB -0.808 31.018 31.823 0.006 0.000 0.785 997 V HN -0.009 nan 8.190 nan 0.000 0.487 998 M N 1.943 121.587 119.600 0.074 0.000 2.239 998 M HA 0.292 4.772 4.480 -0.000 0.000 0.348 998 M C -0.091 176.364 176.300 0.259 0.000 1.239 998 M CA 0.896 56.289 55.300 0.156 0.000 1.114 998 M CB 0.468 33.185 32.600 0.195 0.000 1.641 998 M HN 0.302 nan 8.290 nan 0.000 0.453 999 Q N 1.981 121.872 119.800 0.153 0.000 2.394 999 Q HA 0.377 4.717 4.340 -0.000 0.000 0.273 999 Q C -0.850 174.941 176.000 -0.349 0.000 1.089 999 Q CA -0.797 55.014 55.803 0.013 0.000 0.812 999 Q CB 2.116 30.833 28.738 -0.034 0.000 1.353 999 Q HN 0.624 nan 8.270 nan 0.000 0.438 1000 R N 1.355 121.354 120.500 -0.836 0.000 2.504 1000 R HA -0.135 4.205 4.340 -0.000 0.000 0.291 1000 R C 0.958 176.949 176.300 -0.514 0.000 0.974 1000 R CA 0.448 55.862 56.100 -1.143 0.000 1.077 1000 R CB 0.483 30.219 30.300 -0.941 0.000 0.926 1000 R HN 0.638 nan 8.270 nan 0.000 0.407 1001 E N 3.955 123.903 120.200 -0.420 0.000 2.077 1001 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 1001 E C 0.587 177.070 176.600 -0.195 0.000 0.989 1001 E CA 1.633 57.893 56.400 -0.234 0.000 0.800 1001 E CB -0.086 29.507 29.700 -0.178 0.000 0.746 1001 E HN 0.945 nan 8.360 nan 0.000 0.452 1002 G N -1.712 106.958 108.800 -0.217 0.000 2.795 1002 G HA2 0.301 4.261 3.960 -0.000 0.000 0.664 1002 G HA3 0.301 4.261 3.960 -0.000 0.000 0.664 1002 G C 0.462 175.300 174.900 -0.102 0.000 1.381 1002 G CA -0.192 44.816 45.100 -0.154 0.000 0.853 1002 G HN 1.255 nan 8.290 nan 0.000 0.545 1003 G N -0.650 108.104 108.800 -0.077 0.000 2.566 1003 G HA2 0.424 4.384 3.960 -0.000 0.000 0.599 1003 G HA3 0.424 4.384 3.960 -0.000 0.000 0.599 1003 G C -2.331 172.553 174.900 -0.026 0.000 1.292 1003 G CA 0.546 45.617 45.100 -0.048 0.000 0.922 1003 G HN 1.517 nan 8.290 nan 0.000 0.514 1004 P HA 0.431 nan 4.420 nan 0.000 0.274 1004 P C -0.217 177.127 177.300 0.073 0.000 1.256 1004 P CA -0.173 62.937 63.100 0.016 0.000 0.795 1004 P CB 1.046 32.750 31.700 0.006 0.000 1.038 1005 S N 1.370 117.129 115.700 0.098 0.000 2.955 1005 S HA 0.113 4.583 4.470 -0.000 0.000 0.294 1005 S C 0.384 175.033 174.600 0.081 0.000 1.198 1005 S CA -0.370 57.946 58.200 0.192 0.000 1.008 1005 S CB -0.512 62.820 63.200 0.220 0.000 1.279 1005 S HN 0.261 nan 8.310 nan 0.000 0.508 1006 Q N 3.081 122.911 119.800 0.049 0.000 2.844 1006 Q HA 0.248 4.588 4.340 -0.000 0.000 0.235 1006 Q C 0.937 176.823 176.000 -0.190 0.000 1.336 1006 Q CA -0.074 55.705 55.803 -0.041 0.000 1.026 1006 Q CB -0.085 28.641 28.738 -0.020 0.000 1.513 1006 Q HN 0.696 nan 8.270 nan 0.000 0.577 1007 I N -0.498 119.931 120.570 -0.235 0.000 2.315 1007 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 1007 I C 2.076 178.055 176.117 -0.231 0.000 1.117 1007 I CA 1.179 62.246 61.300 -0.389 0.000 1.404 1007 I CB -0.272 37.574 38.000 -0.257 0.000 1.071 1007 I HN 0.489 nan 8.210 nan 0.000 0.419 1008 G N 0.967 109.696 108.800 -0.118 0.000 2.433 1008 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.216 1008 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.216 1008 G C 1.267 176.141 174.900 -0.043 0.000 1.186 1008 G CA 1.355 46.417 45.100 -0.062 0.000 0.779 1008 G HN 0.421 nan 8.290 nan 0.000 0.543 1009 D N 0.673 121.049 120.400 -0.040 0.000 2.123 1009 D HA -0.020 4.620 4.640 -0.000 0.000 0.196 1009 D C 2.644 178.956 176.300 0.021 0.000 0.992 1009 D CA 1.716 55.717 54.000 0.002 0.000 0.833 1009 D CB -0.322 40.475 40.800 -0.006 0.000 0.954 1009 D HN 0.260 nan 8.370 nan 0.000 0.455 1010 A N -0.015 122.761 122.820 -0.074 0.000 1.858 1010 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 1010 A C 2.184 179.794 177.584 0.044 0.000 1.190 1010 A CA 1.498 53.496 52.037 -0.065 0.000 0.617 1010 A CB -1.053 17.744 19.000 -0.338 0.000 0.827 1010 A HN 0.398 nan 8.150 nan 0.000 0.443 1011 L N 0.188 121.399 121.223 -0.019 0.000 2.046 1011 L HA -0.012 4.327 4.340 -0.000 0.000 0.208 1011 L C 2.387 179.312 176.870 0.091 0.000 1.077 1011 L CA 2.302 57.167 54.840 0.042 0.000 0.747 1011 L CB -1.099 40.961 42.059 0.003 0.000 0.896 1011 L HN 0.311 nan 8.230 nan 0.000 0.432 1012 G N -1.238 107.610 108.800 0.081 0.000 2.418 1012 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.217 1012 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.217 1012 G C 1.586 176.567 174.900 0.136 0.000 1.158 1012 G CA 0.892 46.045 45.100 0.089 0.000 0.771 1012 G HN 0.473 nan 8.290 nan 0.000 0.545 1013 F N 2.326 122.296 119.950 0.034 0.000 2.134 1013 F HA 0.088 4.615 4.527 -0.000 0.000 0.299 1013 F C 2.791 178.653 175.800 0.104 0.000 1.097 1013 F CA 1.388 59.420 58.000 0.053 0.000 1.264 1013 F CB -0.223 38.792 39.000 0.024 0.000 1.001 1013 F HN 0.224 nan 8.300 nan 0.000 0.479 1014 A N -0.124 122.898 122.820 0.336 0.000 1.877 1014 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 1014 A C 2.305 180.007 177.584 0.198 0.000 1.186 1014 A CA 1.992 54.199 52.037 0.284 0.000 0.620 1014 A CB -1.412 17.738 19.000 0.249 0.000 0.822 1014 A HN 0.272 nan 8.150 nan 0.000 0.443 1015 V N 0.112 120.106 119.914 0.134 0.000 2.287 1015 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 1015 V C 2.671 178.802 176.094 0.061 0.000 1.053 1015 V CA 2.361 64.717 62.300 0.093 0.000 1.027 1015 V CB -0.832 31.028 31.823 0.063 0.000 0.646 1015 V HN 0.533 nan 8.190 nan 0.000 0.447 1016 R N -1.403 119.106 120.500 0.015 0.000 2.081 1016 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 1016 R C 2.336 178.637 176.300 0.002 0.000 1.131 1016 R CA 1.853 57.934 56.100 -0.031 0.000 0.960 1016 R CB -0.502 29.735 30.300 -0.105 0.000 0.856 1016 R HN 0.552 nan 8.270 nan 0.000 0.436 1017 Y N 1.169 121.384 120.300 -0.141 0.000 2.333 1017 Y HA -0.110 4.440 4.550 -0.000 0.000 0.290 1017 Y C 1.809 177.885 175.900 0.294 0.000 1.144 1017 Y CA 1.140 59.237 58.100 -0.006 0.000 1.228 1017 Y CB -0.046 38.361 38.460 -0.087 0.000 0.985 1017 Y HN -0.021 nan 8.280 nan 0.000 0.542 1018 L N -1.036 120.302 121.223 0.192 0.000 2.341 1018 L HA -0.026 4.314 4.340 -0.000 0.000 0.214 1018 L C 1.364 178.208 176.870 -0.043 0.000 1.115 1018 L CA 1.548 56.472 54.840 0.140 0.000 0.820 1018 L CB -0.098 42.072 42.059 0.184 0.000 0.944 1018 L HN 0.299 nan 8.230 nan 0.000 0.452 1019 T N -6.153 108.383 114.554 -0.029 0.000 3.393 1019 T HA 0.224 4.573 4.350 -0.000 0.000 0.298 1019 T C 0.404 175.068 174.700 -0.061 0.000 1.004 1019 T CA -0.302 61.764 62.100 -0.058 0.000 0.956 1019 T CB 0.329 69.180 68.868 -0.028 0.000 1.182 1019 T HN -0.054 nan 8.240 nan 0.000 0.497 1020 S N 1.934 117.590 115.700 -0.072 0.000 2.422 1020 S HA 0.331 4.801 4.470 -0.000 0.000 0.226 1020 S C 0.025 174.573 174.600 -0.086 0.000 1.242 1020 S CA -0.677 57.483 58.200 -0.066 0.000 1.231 1020 S CB -0.159 63.011 63.200 -0.050 0.000 1.067 1020 S HN 0.628 nan 8.310 nan 0.000 0.462 1021 E N 1.422 121.559 120.200 -0.105 0.000 2.440 1021 E HA -0.180 4.170 4.350 -0.000 0.000 0.246 1021 E C -0.230 176.278 176.600 -0.153 0.000 1.165 1021 E CA 0.419 56.751 56.400 -0.114 0.000 0.726 1021 E CB -0.875 28.774 29.700 -0.085 0.000 1.271 1021 E HN 0.464 nan 8.360 nan 0.000 0.397 1022 M N 0.851 120.353 119.600 -0.163 0.000 2.242 1022 M HA 0.110 4.590 4.480 -0.000 0.000 0.344 1022 M C 0.705 176.956 176.300 -0.082 0.000 1.140 1022 M CA 0.096 55.307 55.300 -0.147 0.000 1.160 1022 M CB 0.145 32.661 32.600 -0.139 0.000 1.491 1022 M HN 0.033 nan 8.290 nan 0.000 0.459 1023 H N 1.398 120.528 119.070 0.100 0.000 3.070 1023 H HA 0.167 4.723 4.556 -0.000 0.000 0.313 1023 H C 1.405 176.818 175.328 0.142 0.000 0.997 1023 H CA 1.417 57.526 56.048 0.102 0.000 1.438 1023 H CB 0.007 29.847 29.762 0.130 0.000 1.455 1023 H HN 0.958 nan 8.280 nan 0.000 0.575 1024 G N 1.842 110.752 108.800 0.184 0.000 2.299 1024 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.237 1024 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.237 1024 G C 0.629 175.453 174.900 -0.127 0.000 1.027 1024 G CA 0.208 45.387 45.100 0.131 0.000 0.619 1024 G HN 0.942 nan 8.290 nan 0.000 0.513 1025 A N 0.293 122.872 122.820 -0.402 0.000 2.425 1025 A HA 0.701 5.021 4.320 -0.000 0.000 0.242 1025 A C 0.624 177.934 177.584 -0.457 0.000 1.077 1025 A CA 0.469 51.987 52.037 -0.865 0.000 0.781 1025 A CB 0.250 18.693 19.000 -0.929 0.000 1.020 1025 A HN 0.573 nan 8.150 nan 0.000 0.494 1026 R N 2.177 122.401 120.500 -0.460 0.000 2.337 1026 R HA 0.310 4.649 4.340 -0.000 0.000 0.319 1026 R C -2.023 174.142 176.300 -0.225 0.000 0.954 1026 R CA -1.692 54.249 56.100 -0.266 0.000 0.840 1026 R CB 1.681 31.852 30.300 -0.215 0.000 1.164 1026 R HN 0.583 nan 8.270 nan 0.000 0.472 1027 P HA -0.129 nan 4.420 nan 0.000 0.222 1027 P C 0.829 178.070 177.300 -0.100 0.000 1.147 1027 P CA 1.126 64.150 63.100 -0.127 0.000 0.790 1027 P CB 0.396 32.039 31.700 -0.096 0.000 0.780 1028 G N -0.761 107.983 108.800 -0.094 0.000 3.042 1028 G HA2 0.328 4.288 3.960 -0.000 0.000 0.212 1028 G HA3 0.328 4.288 3.960 -0.000 0.000 0.212 1028 G C 0.640 175.497 174.900 -0.072 0.000 1.166 1028 G CA 0.260 45.318 45.100 -0.071 0.000 0.767 1028 G HN 0.478 nan 8.290 nan 0.000 0.546 1029 A N 0.224 122.984 122.820 -0.099 0.000 2.302 1029 A HA 0.693 5.013 4.320 -0.000 0.000 0.285 1029 A C 0.620 178.162 177.584 -0.070 0.000 1.105 1029 A CA -0.278 51.705 52.037 -0.091 0.000 0.816 1029 A CB 0.692 19.613 19.000 -0.132 0.000 1.067 1029 A HN 0.179 nan 8.150 nan 0.000 0.489 1030 S N 1.245 116.922 115.700 -0.037 0.000 2.572 1030 S HA 0.277 4.747 4.470 -0.000 0.000 0.279 1030 S C -0.069 174.531 174.600 -0.001 0.000 1.341 1030 S CA -0.192 58.004 58.200 -0.007 0.000 1.043 1030 S CB 0.265 63.476 63.200 0.018 0.000 0.887 1030 S HN 0.534 nan 8.310 nan 0.000 0.516 1031 K N 1.371 121.786 120.400 0.025 0.000 2.292 1031 K HA 0.783 5.102 4.320 -0.000 0.000 0.257 1031 K C -0.657 176.014 176.600 0.119 0.000 0.940 1031 K CA -0.559 55.759 56.287 0.052 0.000 0.811 1031 K CB 1.931 34.446 32.500 0.026 0.000 1.120 1031 K HN 0.658 nan 8.250 nan 0.000 0.428 1032 A N 1.514 124.439 122.820 0.175 0.000 2.594 1032 A HA 0.712 5.032 4.320 -0.000 0.000 0.295 1032 A C -1.419 176.317 177.584 0.252 0.000 1.071 1032 A CA -0.679 51.502 52.037 0.240 0.000 0.685 1032 A CB 1.581 20.757 19.000 0.293 0.000 1.285 1032 A HN 0.277 nan 8.150 nan 0.000 0.405 1033 V N 1.119 121.197 119.914 0.274 0.000 2.638 1033 V HA 0.512 4.632 4.120 -0.000 0.000 0.306 1033 V C -0.651 175.622 176.094 0.299 0.000 1.052 1033 V CA -0.632 61.813 62.300 0.241 0.000 0.885 1033 V CB 1.765 33.705 31.823 0.196 0.000 0.999 1033 V HN 0.727 nan 8.190 nan 0.000 0.424 1034 V N 6.032 126.094 119.914 0.247 0.000 2.347 1034 V HA 0.488 4.608 4.120 -0.000 0.000 0.280 1034 V C -0.183 176.038 176.094 0.213 0.000 1.021 1034 V CA -0.332 62.150 62.300 0.303 0.000 0.847 1034 V CB 1.536 33.539 31.823 0.299 0.000 0.990 1034 V HN 0.757 nan 8.190 nan 0.000 0.444 1035 I N 6.329 127.012 120.570 0.189 0.000 2.362 1035 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 1035 I C -0.659 175.517 176.117 0.098 0.000 0.994 1035 I CA -0.574 60.817 61.300 0.152 0.000 1.158 1035 I CB 1.088 39.163 38.000 0.125 0.000 1.315 1035 I HN 0.475 nan 8.210 nan 0.000 0.451 1036 L N 7.795 129.083 121.223 0.108 0.000 2.312 1036 L HA 0.544 4.883 4.340 -0.000 0.000 0.281 1036 L C -0.806 176.140 176.870 0.127 0.000 1.070 1036 L CA -0.761 54.087 54.840 0.014 0.000 0.805 1036 L CB 1.475 43.493 42.059 -0.068 0.000 1.174 1036 L HN 0.331 nan 8.230 nan 0.000 0.434 1037 V N 1.455 121.390 119.914 0.036 0.000 2.569 1037 V HA 0.260 4.379 4.120 -0.000 0.000 0.301 1037 V C 0.494 176.651 176.094 0.104 0.000 1.044 1037 V CA -0.336 62.028 62.300 0.107 0.000 0.874 1037 V CB 1.743 33.574 31.823 0.013 0.000 1.002 1037 V HN 0.923 nan 8.190 nan 0.000 0.424 1038 T N -1.387 113.307 114.554 0.234 0.000 3.040 1038 T HA 0.330 4.680 4.350 -0.000 0.000 0.266 1038 T C -0.028 174.934 174.700 0.437 0.000 1.005 1038 T CA 0.071 62.381 62.100 0.350 0.000 0.906 1038 T CB 0.355 69.444 68.868 0.368 0.000 1.082 1038 T HN 0.542 nan 8.240 nan 0.000 0.531 1039 D N 0.697 121.292 120.400 0.326 0.000 2.643 1039 D HA 0.439 5.079 4.640 -0.000 0.000 0.283 1039 D C -0.843 175.579 176.300 0.202 0.000 1.242 1039 D CA -0.540 53.602 54.000 0.238 0.000 0.863 1039 D CB 2.226 43.115 40.800 0.148 0.000 1.382 1039 D HN 0.146 nan 8.370 nan 0.000 0.444 1040 V N -0.272 119.720 119.914 0.130 0.000 2.649 1040 V HA 0.545 4.665 4.120 -0.000 0.000 0.292 1040 V C 0.560 176.700 176.094 0.075 0.000 1.055 1040 V CA -0.584 61.776 62.300 0.100 0.000 1.023 1040 V CB 1.123 32.981 31.823 0.059 0.000 0.992 1040 V HN 0.449 nan 8.190 nan 0.000 0.480 1041 S N 2.332 118.067 115.700 0.058 0.000 2.549 1041 S HA 0.216 4.686 4.470 -0.000 0.000 0.279 1041 S C 1.060 175.671 174.600 0.018 0.000 1.321 1041 S CA -0.176 58.041 58.200 0.028 0.000 1.054 1041 S CB 1.231 64.430 63.200 -0.002 0.000 0.899 1041 S HN 1.609 nan 8.310 nan 0.000 0.497 1042 V N 1.316 121.238 119.914 0.013 0.000 2.871 1042 V HA 0.170 4.290 4.120 -0.000 0.000 0.256 1042 V C 0.531 176.625 176.094 -0.000 0.000 1.082 1042 V CA 0.930 63.233 62.300 0.006 0.000 1.105 1042 V CB -0.888 30.938 31.823 0.006 0.000 0.713 1042 V HN 0.858 nan 8.190 nan 0.000 0.473 1043 D N -0.092 120.304 120.400 -0.007 0.000 2.414 1043 D HA 0.379 5.018 4.640 -0.000 0.000 0.241 1043 D C -0.206 176.089 176.300 -0.009 0.000 1.008 1043 D CA -0.511 53.483 54.000 -0.009 0.000 1.001 1043 D CB 1.690 42.482 40.800 -0.013 0.000 1.277 1043 D HN 0.096 nan 8.370 nan 0.000 0.538 1044 S N -0.559 115.137 115.700 -0.006 0.000 2.531 1044 S HA 0.197 4.667 4.470 -0.000 0.000 0.279 1044 S C 1.194 175.788 174.600 -0.009 0.000 1.305 1044 S CA -0.308 57.889 58.200 -0.004 0.000 1.058 1044 S CB 0.213 63.413 63.200 -0.001 0.000 0.899 1044 S HN 0.538 nan 8.310 nan 0.000 0.493 1045 V N 2.076 121.985 119.914 -0.010 0.000 3.608 1045 V HA 0.175 4.295 4.120 -0.000 0.000 0.269 1045 V C 1.304 177.394 176.094 -0.007 0.000 1.245 1045 V CA 0.889 63.180 62.300 -0.015 0.000 1.138 1045 V CB -0.791 31.021 31.823 -0.019 0.000 0.841 1045 V HN 0.713 nan 8.190 nan 0.000 0.451 1046 D N 2.653 123.051 120.400 -0.002 0.000 2.106 1046 D HA -0.147 4.492 4.640 -0.000 0.000 0.191 1046 D C 2.312 178.612 176.300 0.000 0.000 0.997 1046 D CA 2.293 56.292 54.000 -0.000 0.000 0.834 1046 D CB -0.332 40.469 40.800 0.002 0.000 0.956 1046 D HN 0.573 nan 8.370 nan 0.000 0.448 1047 A N 0.713 123.534 122.820 0.002 0.000 1.877 1047 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 1047 A C 2.271 179.859 177.584 0.006 0.000 1.186 1047 A CA 2.219 54.259 52.037 0.004 0.000 0.620 1047 A CB -1.017 17.986 19.000 0.006 0.000 0.822 1047 A HN 0.246 nan 8.150 nan 0.000 0.443 1048 A N -0.248 122.576 122.820 0.006 0.000 1.933 1048 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 1048 A C 2.493 180.083 177.584 0.010 0.000 1.175 1048 A CA 2.030 54.074 52.037 0.012 0.000 0.628 1048 A CB -0.985 18.020 19.000 0.009 0.000 0.814 1048 A HN 1.065 nan 8.150 nan 0.000 0.444 1049 A N -0.180 122.642 122.820 0.002 0.000 1.902 1049 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 1049 A C 1.842 179.426 177.584 -0.001 0.000 1.181 1049 A CA 2.169 54.206 52.037 -0.001 0.000 0.623 1049 A CB -0.687 18.310 19.000 -0.005 0.000 0.818 1049 A HN 0.539 nan 8.150 nan 0.000 0.443 1050 D N -0.697 119.703 120.400 0.000 0.000 2.183 1050 D HA 0.062 4.701 4.640 -0.000 0.000 0.203 1050 D C 2.038 178.339 176.300 0.003 0.000 0.969 1050 D CA 1.211 55.211 54.000 -0.000 0.000 0.842 1050 D CB -0.128 40.672 40.800 0.000 0.000 0.957 1050 D HN 0.350 nan 8.370 nan 0.000 0.484 1051 A N 0.467 123.291 122.820 0.007 0.000 1.933 1051 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 1051 A C 2.321 179.912 177.584 0.012 0.000 1.175 1051 A CA 1.943 53.986 52.037 0.010 0.000 0.628 1051 A CB -0.982 18.027 19.000 0.015 0.000 0.814 1051 A HN 0.298 nan 8.150 nan 0.000 0.444 1052 A N -0.083 122.746 122.820 0.015 0.000 1.865 1052 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 1052 A C 2.275 179.864 177.584 0.007 0.000 1.191 1052 A CA 1.865 53.913 52.037 0.018 0.000 0.623 1052 A CB -0.600 18.412 19.000 0.020 0.000 0.826 1052 A HN 0.569 nan 8.150 nan 0.000 0.444 1053 R N -0.032 120.467 120.500 -0.002 0.000 2.094 1053 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 1053 R C 2.152 178.450 176.300 -0.004 0.000 1.137 1053 R CA 2.094 58.189 56.100 -0.007 0.000 0.943 1053 R CB -0.459 29.835 30.300 -0.010 0.000 0.850 1053 R HN 0.473 nan 8.270 nan 0.000 0.433 1054 S N 0.686 116.385 115.700 -0.002 0.000 2.442 1054 S HA -0.016 4.453 4.470 -0.000 0.000 0.236 1054 S C 0.957 175.555 174.600 -0.003 0.000 1.007 1054 S CA 0.894 59.093 58.200 -0.002 0.000 0.965 1054 S CB -0.077 63.122 63.200 -0.001 0.000 0.773 1054 S HN 0.442 nan 8.310 nan 0.000 0.504 1055 N N 0.688 119.388 118.700 0.000 0.000 2.275 1055 N HA 0.215 4.955 4.740 -0.000 0.000 0.236 1055 N C -0.545 174.965 175.510 -0.001 0.000 1.154 1055 N CA -0.044 53.005 53.050 -0.002 0.000 0.866 1055 N CB 0.426 38.914 38.487 0.002 0.000 1.093 1055 N HN 0.266 nan 8.380 nan 0.000 0.515 1056 R N -0.706 119.794 120.500 -0.000 0.000 3.770 1056 R HA -0.112 4.228 4.340 -0.000 0.000 0.305 1056 R C -0.700 175.607 176.300 0.013 0.000 1.184 1056 R CA 0.280 56.380 56.100 0.001 0.000 0.823 1056 R CB -2.242 28.055 30.300 -0.005 0.000 1.285 1056 R HN -0.055 nan 8.270 nan 0.000 0.499 1057 V N 1.343 121.269 119.914 0.019 0.000 2.383 1057 V HA 0.201 4.321 4.120 -0.000 0.000 0.275 1057 V C 0.861 176.971 176.094 0.027 0.000 1.036 1057 V CA -0.173 62.152 62.300 0.041 0.000 0.889 1057 V CB 1.871 33.727 31.823 0.057 0.000 0.985 1057 V HN 0.105 nan 8.190 nan 0.000 0.459 1058 T N 5.156 119.738 114.554 0.046 0.000 2.817 1058 T HA 0.456 4.806 4.350 -0.000 0.000 0.293 1058 T C -0.107 174.576 174.700 -0.029 0.000 0.964 1058 T CA -0.179 61.904 62.100 -0.030 0.000 1.085 1058 T CB 1.229 70.113 68.868 0.026 0.000 0.921 1058 T HN 0.368 nan 8.240 nan 0.000 0.502 1059 V N 4.343 124.151 119.914 -0.177 0.000 2.459 1059 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 1059 V C -0.792 175.143 176.094 -0.266 0.000 1.029 1059 V CA -0.805 61.448 62.300 -0.078 0.000 0.874 1059 V CB 1.135 32.942 31.823 -0.027 0.000 0.985 1059 V HN 0.805 nan 8.190 nan 0.000 0.438 1060 F N 5.643 125.662 119.950 0.115 0.000 2.359 1060 F HA 0.478 5.005 4.527 -0.000 0.000 0.370 1060 F C -2.423 173.454 175.800 0.128 0.000 1.077 1060 F CA -2.412 55.684 58.000 0.161 0.000 1.136 1060 F CB 1.462 40.629 39.000 0.278 0.000 1.387 1060 F HN 0.317 nan 8.300 nan 0.000 0.468 1061 P HA 0.315 nan 4.420 nan 0.000 0.280 1061 P C -0.436 176.872 177.300 0.014 0.000 1.244 1061 P CA -0.119 63.019 63.100 0.064 0.000 0.784 1061 P CB 1.229 32.928 31.700 -0.002 0.000 0.913 1062 I N 2.440 122.966 120.570 -0.073 0.000 2.411 1062 I HA 0.393 4.563 4.170 -0.000 0.000 0.284 1062 I C 0.677 176.625 176.117 -0.281 0.000 1.012 1062 I CA -0.511 60.680 61.300 -0.182 0.000 1.119 1062 I CB 1.776 39.612 38.000 -0.273 0.000 1.261 1062 I HN 0.338 nan 8.210 nan 0.000 0.448 1063 G N 7.037 115.581 108.800 -0.426 0.000 2.338 1063 G HA2 0.715 4.674 3.960 -0.000 0.000 0.298 1063 G HA3 0.715 4.674 3.960 -0.000 0.000 0.298 1063 G C -0.729 173.935 174.900 -0.394 0.000 1.140 1063 G CA -0.295 44.282 45.100 -0.871 0.000 0.860 1063 G HN 0.484 nan 8.290 nan 0.000 0.470 1064 I N 1.884 122.385 120.570 -0.114 0.000 2.436 1064 I HA 0.673 4.843 4.170 -0.000 0.000 0.289 1064 I C 0.774 177.052 176.117 0.268 0.000 1.010 1064 I CA 0.259 61.602 61.300 0.071 0.000 1.098 1064 I CB 1.734 39.701 38.000 -0.055 0.000 1.266 1064 I HN 1.020 nan 8.210 nan 0.000 0.434 1065 G N 5.123 114.040 108.800 0.194 0.000 2.568 1065 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.222 1065 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.222 1065 G C -0.252 174.689 174.900 0.067 0.000 1.321 1065 G CA 0.216 45.389 45.100 0.121 0.000 0.893 1065 G HN 0.855 nan 8.290 nan 0.000 0.569 1066 D N -1.334 119.083 120.400 0.029 0.000 2.479 1066 D HA 0.244 4.884 4.640 -0.000 0.000 0.218 1066 D C 1.675 177.900 176.300 -0.125 0.000 1.177 1066 D CA 0.055 53.985 54.000 -0.117 0.000 0.830 1066 D CB 0.211 40.987 40.800 -0.040 0.000 1.014 1066 D HN 0.527 nan 8.370 nan 0.000 0.503 1067 R N -0.325 120.179 120.500 0.007 0.000 2.237 1067 R HA 0.131 4.470 4.340 -0.000 0.000 0.195 1067 R C 0.132 176.441 176.300 0.015 0.000 0.956 1067 R CA -0.012 56.111 56.100 0.038 0.000 1.029 1067 R CB -0.063 30.324 30.300 0.144 0.000 0.972 1067 R HN 0.329 nan 8.270 nan 0.000 0.493 1068 Y N 0.568 120.933 120.300 0.108 0.000 2.385 1068 Y HA 0.220 4.770 4.550 -0.000 0.000 0.346 1068 Y C -0.234 175.699 175.900 0.054 0.000 1.270 1068 Y CA -1.731 56.418 58.100 0.082 0.000 1.472 1068 Y CB 0.224 38.735 38.460 0.084 0.000 1.354 1068 Y HN -0.222 nan 8.280 nan 0.000 0.611 1069 D N 1.381 121.938 120.400 0.261 0.000 2.359 1069 D HA 0.423 5.063 4.640 -0.000 0.000 0.230 1069 D C 0.705 177.165 176.300 0.267 0.000 1.118 1069 D CA 0.183 54.278 54.000 0.158 0.000 0.844 1069 D CB 1.275 42.137 40.800 0.102 0.000 1.059 1069 D HN 0.811 nan 8.370 nan 0.000 0.493 1070 A N 3.903 126.862 122.820 0.232 0.000 1.978 1070 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 1070 A C 2.131 179.801 177.584 0.143 0.000 1.170 1070 A CA 1.880 54.072 52.037 0.258 0.000 0.636 1070 A CB -0.678 18.429 19.000 0.179 0.000 0.810 1070 A HN 0.655 nan 8.150 nan 0.000 0.448 1071 A N -0.893 121.985 122.820 0.097 0.000 1.902 1071 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 1071 A C 2.128 179.747 177.584 0.057 0.000 1.181 1071 A CA 1.671 53.745 52.037 0.062 0.000 0.623 1071 A CB -0.545 18.482 19.000 0.045 0.000 0.818 1071 A HN 0.647 nan 8.150 nan 0.000 0.443 1072 Q N -0.550 119.292 119.800 0.071 0.000 2.084 1072 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 1072 Q C 2.118 178.142 176.000 0.041 0.000 0.978 1072 Q CA 1.274 57.108 55.803 0.053 0.000 0.844 1072 Q CB -0.294 28.482 28.738 0.062 0.000 0.898 1072 Q HN 0.662 nan 8.270 nan 0.000 0.426 1073 L N 0.279 121.536 121.223 0.057 0.000 2.012 1073 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 1073 L C 2.719 179.595 176.870 0.009 0.000 1.073 1073 L CA 1.435 56.282 54.840 0.010 0.000 0.748 1073 L CB -0.451 41.599 42.059 -0.015 0.000 0.891 1073 L HN 0.269 nan 8.230 nan 0.000 0.431 1074 R N 0.478 120.994 120.500 0.027 0.000 2.073 1074 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 1074 R C 2.286 178.589 176.300 0.005 0.000 1.134 1074 R CA 1.504 57.614 56.100 0.017 0.000 0.952 1074 R CB -0.252 30.064 30.300 0.027 0.000 0.850 1074 R HN 0.318 nan 8.270 nan 0.000 0.433 1075 I N 1.113 121.689 120.570 0.009 0.000 2.208 1075 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 1075 I C 2.229 178.342 176.117 -0.006 0.000 1.097 1075 I CA 1.217 62.518 61.300 0.002 0.000 1.363 1075 I CB -0.249 37.755 38.000 0.007 0.000 1.051 1075 I HN 0.237 nan 8.210 nan 0.000 0.413 1076 L N 0.568 121.788 121.223 -0.006 0.000 2.079 1076 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 1076 L C 2.689 179.545 176.870 -0.024 0.000 1.081 1076 L CA 1.286 56.119 54.840 -0.011 0.000 0.752 1076 L CB -0.700 41.353 42.059 -0.009 0.000 0.896 1076 L HN 0.256 nan 8.230 nan 0.000 0.433 1077 A N -0.305 122.494 122.820 -0.035 0.000 2.168 1077 A HA 0.222 4.542 4.320 -0.000 0.000 0.215 1077 A C 1.630 179.169 177.584 -0.075 0.000 1.152 1077 A CA 0.911 52.904 52.037 -0.073 0.000 0.716 1077 A CB -0.759 18.198 19.000 -0.071 0.000 0.794 1077 A HN 0.522 nan 8.150 nan 0.000 0.465 1078 G N -0.121 108.653 108.800 -0.044 0.000 2.566 1078 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.280 1078 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.280 1078 G C -0.676 174.202 174.900 -0.037 0.000 1.225 1078 G CA 0.268 45.346 45.100 -0.036 0.000 0.966 1078 G HN 0.338 nan 8.290 nan 0.000 0.560 1079 P HA -0.060 nan 4.420 nan 0.000 0.220 1079 P C 1.725 179.004 177.300 -0.036 0.000 1.144 1079 P CA 2.795 65.878 63.100 -0.029 0.000 0.800 1079 P CB -0.383 31.302 31.700 -0.026 0.000 0.772 1080 A N -0.471 122.313 122.820 -0.060 0.000 2.067 1080 A HA 0.310 4.630 4.320 -0.000 0.000 0.217 1080 A C 1.551 179.108 177.584 -0.045 0.000 1.156 1080 A CA 1.098 53.094 52.037 -0.068 0.000 0.683 1080 A CB -1.353 17.564 19.000 -0.139 0.000 0.808 1080 A HN 0.362 nan 8.150 nan 0.000 0.455 1081 G N -0.021 108.756 108.800 -0.038 0.000 2.581 1081 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.291 1081 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.291 1081 G C 0.362 175.256 174.900 -0.009 0.000 1.277 1081 G CA 0.366 45.456 45.100 -0.017 0.000 0.959 1081 G HN 0.316 nan 8.290 nan 0.000 0.554 1082 D N 0.650 121.056 120.400 0.010 0.000 2.392 1082 D HA 0.005 4.644 4.640 -0.000 0.000 0.228 1082 D C 2.597 178.919 176.300 0.036 0.000 1.003 1082 D CA 1.198 55.213 54.000 0.025 0.000 0.917 1082 D CB -0.188 40.632 40.800 0.033 0.000 0.890 1082 D HN 0.315 nan 8.370 nan 0.000 0.532 1083 S N 0.881 116.597 115.700 0.027 0.000 2.402 1083 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 1083 S C 1.497 176.142 174.600 0.074 0.000 1.021 1083 S CA 0.667 58.895 58.200 0.045 0.000 0.974 1083 S CB 0.056 63.273 63.200 0.029 0.000 0.800 1083 S HN 0.220 nan 8.310 nan 0.000 0.484 1084 N N 0.665 119.381 118.700 0.028 0.000 2.236 1084 N HA 0.204 4.944 4.740 -0.000 0.000 0.196 1084 N C -0.611 174.972 175.510 0.122 0.000 1.114 1084 N CA 0.065 53.140 53.050 0.041 0.000 0.859 1084 N CB 0.476 38.784 38.487 -0.298 0.000 0.982 1084 N HN 0.145 nan 8.380 nan 0.000 0.493 1085 V N 1.146 121.109 119.914 0.082 0.000 2.439 1085 V HA 0.370 4.490 4.120 -0.000 0.000 0.282 1085 V C 0.094 176.230 176.094 0.070 0.000 1.039 1085 V CA -0.612 61.726 62.300 0.064 0.000 0.913 1085 V CB 1.957 33.796 31.823 0.028 0.000 0.983 1085 V HN -0.239 nan 8.190 nan 0.000 0.460 1086 V N 5.383 125.318 119.914 0.034 0.000 2.540 1086 V HA 0.497 4.617 4.120 -0.000 0.000 0.302 1086 V C -0.288 175.770 176.094 -0.060 0.000 1.035 1086 V CA -0.964 61.334 62.300 -0.003 0.000 0.873 1086 V CB 2.047 33.846 31.823 -0.041 0.000 0.992 1086 V HN 0.845 nan 8.190 nan 0.000 0.428 1087 K N 5.564 125.952 120.400 -0.020 0.000 2.358 1087 K HA 0.689 5.009 4.320 -0.000 0.000 0.260 1087 K C -1.332 175.277 176.600 0.014 0.000 0.956 1087 K CA -0.480 55.816 56.287 0.016 0.000 0.834 1087 K CB 1.997 34.577 32.500 0.132 0.000 1.102 1087 K HN 0.485 nan 8.250 nan 0.000 0.431 1088 L N 2.824 124.043 121.223 -0.007 0.000 2.325 1088 L HA 0.298 4.638 4.340 -0.000 0.000 0.278 1088 L C 1.192 178.072 176.870 0.016 0.000 1.023 1088 L CA -0.582 54.240 54.840 -0.029 0.000 0.811 1088 L CB 1.611 43.609 42.059 -0.102 0.000 1.249 1088 L HN 0.631 nan 8.230 nan 0.000 0.431 1089 Q N 1.221 121.018 119.800 -0.005 0.000 2.212 1089 Q HA 0.114 4.453 4.340 -0.000 0.000 0.199 1089 Q C -0.127 175.857 176.000 -0.026 0.000 0.950 1089 Q CA 0.950 56.754 55.803 0.002 0.000 0.863 1089 Q CB 0.417 29.152 28.738 -0.004 0.000 0.944 1089 Q HN 0.502 nan 8.270 nan 0.000 0.465 1090 R N -0.449 120.009 120.500 -0.069 0.000 2.744 1090 R HA 0.232 4.572 4.340 -0.000 0.000 0.279 1090 R C 0.297 176.475 176.300 -0.204 0.000 0.977 1090 R CA -0.471 55.555 56.100 -0.124 0.000 0.906 1090 R CB 1.088 31.323 30.300 -0.108 0.000 1.197 1090 R HN -0.041 nan 8.270 nan 0.000 0.463 1091 I N 1.916 122.275 120.570 -0.352 0.000 2.454 1091 I HA -0.185 3.984 4.170 -0.000 0.000 0.254 1091 I C 1.287 177.208 176.117 -0.327 0.000 1.156 1091 I CA 1.789 62.806 61.300 -0.472 0.000 1.433 1091 I CB 0.023 37.398 38.000 -1.041 0.000 1.082 1091 I HN 0.635 nan 8.210 nan 0.000 0.432 1092 E N 0.542 120.586 120.200 -0.259 0.000 2.204 1092 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 1092 E C 1.611 178.135 176.600 -0.127 0.000 0.990 1092 E CA 1.244 57.543 56.400 -0.168 0.000 0.821 1092 E CB -0.299 29.326 29.700 -0.125 0.000 0.750 1092 E HN 0.520 nan 8.360 nan 0.000 0.477 1093 D N -0.266 120.055 120.400 -0.133 0.000 2.347 1093 D HA -0.074 4.566 4.640 -0.000 0.000 0.215 1093 D C 1.696 177.923 176.300 -0.122 0.000 0.976 1093 D CA 0.177 54.114 54.000 -0.105 0.000 0.884 1093 D CB 0.031 40.774 40.800 -0.096 0.000 0.915 1093 D HN 0.128 nan 8.370 nan 0.000 0.526 1094 L N 1.412 122.534 121.223 -0.167 0.000 1.988 1094 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 1094 L C -0.941 175.910 176.870 -0.031 0.000 1.071 1094 L CA 1.965 56.672 54.840 -0.221 0.000 0.744 1094 L CB -1.380 40.476 42.059 -0.338 0.000 0.893 1094 L HN -0.092 nan 8.230 nan 0.000 0.433 1095 P HA -0.116 nan 4.420 nan 0.000 0.216 1095 P C 1.485 178.843 177.300 0.096 0.000 1.150 1095 P CA 1.814 65.001 63.100 0.145 0.000 0.837 1095 P CB -0.227 31.504 31.700 0.052 0.000 0.786 1096 T N -1.051 113.517 114.554 0.024 0.000 2.897 1096 T HA -0.133 4.217 4.350 -0.000 0.000 0.271 1096 T C 1.647 176.355 174.700 0.015 0.000 1.084 1096 T CA 1.124 63.227 62.100 0.005 0.000 1.123 1096 T CB -0.725 68.129 68.868 -0.022 0.000 0.865 1096 T HN 0.151 nan 8.240 nan 0.000 0.496 1097 M N 0.823 120.437 119.600 0.022 0.000 2.279 1097 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 1097 M C 2.206 178.556 176.300 0.084 0.000 1.062 1097 M CA 1.268 56.573 55.300 0.008 0.000 1.099 1097 M CB -0.235 32.302 32.600 -0.105 0.000 1.394 1097 M HN 0.306 nan 8.290 nan 0.000 0.426 1098 V N -4.951 115.033 119.914 0.116 0.000 3.635 1098 V HA 0.090 4.210 4.120 -0.000 0.000 0.266 1098 V C 1.938 178.035 176.094 0.004 0.000 1.316 1098 V CA 0.774 63.118 62.300 0.074 0.000 1.060 1098 V CB -0.863 30.998 31.823 0.065 0.000 0.820 1098 V HN 0.430 nan 8.190 nan 0.000 0.447 1099 T N -1.514 113.047 114.554 0.011 0.000 3.043 1099 T HA 0.190 4.540 4.350 -0.000 0.000 0.263 1099 T C 1.709 176.399 174.700 -0.017 0.000 1.094 1099 T CA 1.046 63.140 62.100 -0.010 0.000 1.127 1099 T CB -0.238 68.627 68.868 -0.004 0.000 0.905 1099 T HN 0.431 nan 8.240 nan 0.000 0.490 1100 L N 0.282 121.498 121.223 -0.012 0.000 2.416 1100 L HA 0.477 4.817 4.340 -0.000 0.000 0.216 1100 L C 1.421 178.278 176.870 -0.022 0.000 1.098 1100 L CA 0.251 55.082 54.840 -0.014 0.000 0.840 1100 L CB -0.114 41.940 42.059 -0.009 0.000 0.981 1100 L HN 0.576 nan 8.230 nan 0.000 0.462 1101 G N -1.354 107.426 108.800 -0.032 0.000 2.489 1101 G HA2 0.130 4.090 3.960 -0.000 0.000 0.305 1101 G HA3 0.130 4.090 3.960 -0.000 0.000 0.305 1101 G C -0.886 173.953 174.900 -0.102 0.000 1.311 1101 G CA -0.494 44.573 45.100 -0.055 0.000 0.813 1101 G HN -0.174 nan 8.290 nan 0.000 0.480 1102 N N 0.156 118.745 118.700 -0.184 0.000 2.234 1102 N HA 0.091 4.831 4.740 -0.000 0.000 0.227 1102 N C 2.054 177.291 175.510 -0.455 0.000 1.151 1102 N CA 0.651 53.462 53.050 -0.398 0.000 0.865 1102 N CB 0.975 39.066 38.487 -0.661 0.000 1.066 1102 N HN 0.493 nan 8.380 nan 0.000 0.515 1103 S N -0.057 115.551 115.700 -0.154 0.000 2.368 1103 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 1103 S C 1.812 176.434 174.600 0.038 0.000 1.030 1103 S CA 0.554 58.739 58.200 -0.026 0.000 0.999 1103 S CB -0.561 62.671 63.200 0.054 0.000 0.844 1103 S HN 0.279 nan 8.310 nan 0.000 0.459 1104 F N 2.434 122.337 119.950 -0.078 0.000 2.084 1104 F HA 0.103 4.630 4.527 -0.000 0.000 0.296 1104 F C 2.163 177.908 175.800 -0.092 0.000 1.111 1104 F CA 0.780 58.756 58.000 -0.040 0.000 1.224 1104 F CB -0.574 38.448 39.000 0.037 0.000 0.991 1104 F HN 0.102 nan 8.300 nan 0.000 0.471 1105 L N 0.225 121.300 121.223 -0.247 0.000 2.043 1105 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 1105 L C 2.495 179.223 176.870 -0.237 0.000 1.075 1105 L CA 2.239 56.834 54.840 -0.408 0.000 0.752 1105 L CB -1.688 40.109 42.059 -0.437 0.000 0.891 1105 L HN 0.374 nan 8.230 nan 0.000 0.432 1106 H N -1.052 117.903 119.070 -0.191 0.000 2.457 1106 H HA -0.106 4.449 4.556 -0.000 0.000 0.294 1106 H C 2.145 177.396 175.328 -0.130 0.000 1.064 1106 H CA 0.546 56.515 56.048 -0.132 0.000 1.330 1106 H CB 0.374 30.095 29.762 -0.069 0.000 1.395 1106 H HN 0.313 nan 8.280 nan 0.000 0.541 1107 K N 0.468 120.832 120.400 -0.060 0.000 2.057 1107 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 1107 K C 2.057 178.558 176.600 -0.166 0.000 1.050 1107 K CA 0.556 56.806 56.287 -0.063 0.000 0.935 1107 K CB 0.057 32.516 32.500 -0.069 0.000 0.715 1107 K HN 0.169 nan 8.250 nan 0.000 0.439 1108 L N 1.091 122.032 121.223 -0.471 0.000 1.989 1108 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 1108 L C 2.745 179.553 176.870 -0.104 0.000 1.071 1108 L CA 1.468 56.047 54.840 -0.435 0.000 0.749 1108 L CB -1.161 40.634 42.059 -0.440 0.000 0.890 1108 L HN 0.406 nan 8.230 nan 0.000 0.431 1109 c N -1.264 117.287 118.600 -0.081 0.000 2.413 1109 c HA -0.043 4.527 4.570 -0.000 0.000 0.276 1109 c C 1.732 175.823 174.090 0.001 0.000 1.248 1109 c CA 1.104 57.416 56.329 -0.027 0.000 1.742 1109 c CB -0.246 42.244 42.510 -0.034 0.000 2.017 1109 c HN 0.709 nan 8.230 nan 0.000 0.481 1110 S N 0.000 115.708 115.700 0.013 0.000 2.498 1110 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1110 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1110 S CB 0.000 63.212 63.200 0.020 0.000 0.593 1110 S HN 0.000 nan 8.310 nan 0.000 0.517