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 3d9w_1_A DATA FIRST_RESID 4 DATA SEQUENCE PDDPAYHWNG AELDLDAYLA RIGFAGERAP TLATLRELVY RHTTAIPFEN DATA SEQUENCE LEAVLGRPVR LDLATLQDKL VHSRRGGYCY ENAGLFAAAL ERLGFGVTGH DATA SEQUENCE TGRVTMGAGG LRPATHALLR VTTADDDRVW MCDVGFGRGP LRPYELRPQP DATA SEQUENCE DEFTLGDWRF RLERRTGELG TDLWVLHQFG RDGWVDRYTF TTAPQYRIDF DATA SEQUENCE EVGNHFVSTS PRSPFTTRPF LQRFHSDRHH VLDGLTLITE RPDGSADIRA DATA SEQUENCE LTPGELPEVI NELFDIELPG PDLDALTTGS WLER 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.261 177.300 -0.065 0.000 1.155 4 P CA 0.000 62.898 63.100 -0.337 0.000 0.800 4 P CB 0.000 31.140 31.700 -0.933 0.000 0.726 5 D N -1.344 119.043 120.400 -0.022 0.000 2.489 5 D HA 0.023 4.663 4.640 0.001 0.000 0.231 5 D C -0.287 176.099 176.300 0.144 0.000 1.114 5 D CA 0.146 54.207 54.000 0.102 0.000 0.842 5 D CB 0.396 41.195 40.800 -0.003 0.000 1.133 5 D HN 0.416 nan 8.370 nan 0.000 0.506 6 D N 1.575 122.060 120.400 0.142 0.000 2.533 6 D HA -0.060 4.580 4.640 0.001 0.000 0.236 6 D C -1.343 175.122 176.300 0.276 0.000 1.137 6 D CA -0.895 53.214 54.000 0.181 0.000 0.867 6 D CB 1.710 42.655 40.800 0.240 0.000 1.170 6 D HN 0.089 nan 8.370 nan 0.000 0.474 7 P HA -0.170 nan 4.420 nan 0.000 0.222 7 P C 0.942 178.252 177.300 0.017 0.000 1.142 7 P CA 0.858 64.023 63.100 0.109 0.000 0.788 7 P CB 0.111 31.812 31.700 0.002 0.000 0.767 8 A N -0.758 122.013 122.820 -0.082 0.000 2.019 8 A HA -0.161 4.159 4.320 0.001 0.000 0.219 8 A C 1.583 178.793 177.584 -0.623 0.000 1.164 8 A CA 1.059 52.881 52.037 -0.359 0.000 0.644 8 A CB -1.584 17.138 19.000 -0.463 0.000 0.805 8 A HN 0.183 nan 8.150 nan 0.000 0.449 9 Y N -0.265 119.758 120.300 -0.462 0.000 2.471 9 Y HA 0.160 4.710 4.550 0.000 0.000 0.286 9 Y C 1.232 176.585 175.900 -0.911 0.000 1.188 9 Y CA -0.074 57.557 58.100 -0.783 0.000 1.286 9 Y CB -0.167 37.824 38.460 -0.782 0.000 1.072 9 Y HN 0.396 nan 8.280 nan 0.000 0.517 10 H N -3.151 115.698 119.070 -0.368 0.000 3.379 10 H HA 0.175 4.732 4.556 0.001 0.000 0.298 10 H C -0.736 174.049 175.328 -0.905 0.000 1.672 10 H CA -1.063 54.718 56.048 -0.445 0.000 1.446 10 H CB 0.432 30.140 29.762 -0.089 0.000 1.710 10 H HN 0.145 nan 8.280 nan 0.000 0.791 11 W N 0.474 121.861 121.300 0.144 0.000 2.357 11 W HA 0.248 4.909 4.660 0.001 0.000 0.386 11 W C -0.196 176.343 176.519 0.034 0.000 0.889 11 W CA -0.507 56.870 57.345 0.054 0.000 2.425 11 W CB -0.148 29.327 29.460 0.025 0.000 1.244 11 W HN 0.389 nan 8.180 nan 0.000 0.646 12 N N 0.461 119.228 118.700 0.111 0.000 2.699 12 N HA -0.197 4.543 4.740 0.001 0.000 0.256 12 N C 1.278 176.836 175.510 0.081 0.000 0.993 12 N CA 1.299 54.392 53.050 0.072 0.000 0.759 12 N CB -1.232 37.285 38.487 0.050 0.000 0.906 12 N HN 0.535 nan 8.380 nan 0.000 0.541 13 G N -0.156 108.698 108.800 0.089 0.000 2.432 13 G HA2 -0.075 3.885 3.960 0.001 0.000 0.219 13 G HA3 -0.075 3.885 3.960 0.001 0.000 0.219 13 G C 1.556 176.471 174.900 0.025 0.000 1.135 13 G CA 1.236 46.367 45.100 0.053 0.000 0.767 13 G HN 0.621 nan 8.290 nan 0.000 0.550 14 A N 1.554 124.386 122.820 0.021 0.000 1.859 14 A HA -0.132 4.188 4.320 0.001 0.000 0.217 14 A C 2.044 179.640 177.584 0.019 0.000 1.198 14 A CA 1.891 53.936 52.037 0.012 0.000 0.629 14 A CB -0.584 18.419 19.000 0.004 0.000 0.830 14 A HN 0.466 nan 8.150 nan 0.000 0.446 15 E N -0.958 119.256 120.200 0.023 0.000 2.501 15 E HA -0.038 4.312 4.350 0.001 0.000 0.203 15 E C 0.047 176.669 176.600 0.036 0.000 1.072 15 E CA -0.089 56.328 56.400 0.029 0.000 0.885 15 E CB -0.414 29.305 29.700 0.031 0.000 0.813 15 E HN 0.512 nan 8.360 nan 0.000 0.556 16 L N 1.428 122.667 121.223 0.028 0.000 2.312 16 L HA 0.148 4.489 4.340 0.001 0.000 0.281 16 L C -0.276 176.622 176.870 0.046 0.000 1.070 16 L CA -0.312 54.543 54.840 0.024 0.000 0.805 16 L CB 1.245 43.291 42.059 -0.023 0.000 1.174 16 L HN -0.251 nan 8.230 nan 0.000 0.434 17 D N 4.324 124.772 120.400 0.079 0.000 2.483 17 D HA 0.007 4.648 4.640 0.001 0.000 0.220 17 D C 1.102 177.474 176.300 0.120 0.000 1.173 17 D CA -0.179 53.884 54.000 0.104 0.000 0.964 17 D CB 0.576 41.466 40.800 0.151 0.000 1.046 17 D HN 0.658 nan 8.370 nan 0.000 0.517 18 L N 3.900 125.179 121.223 0.093 0.000 2.051 18 L HA -0.203 4.137 4.340 0.001 0.000 0.214 18 L C 1.529 178.493 176.870 0.157 0.000 1.076 18 L CA 1.905 56.814 54.840 0.115 0.000 0.758 18 L CB -0.102 41.998 42.059 0.068 0.000 0.890 18 L HN 0.352 nan 8.230 nan 0.000 0.433 19 D N -0.682 119.791 120.400 0.122 0.000 2.149 19 D HA -0.127 4.513 4.640 0.001 0.000 0.201 19 D C 2.104 178.474 176.300 0.117 0.000 0.972 19 D CA 1.304 55.373 54.000 0.115 0.000 0.835 19 D CB -0.002 40.852 40.800 0.091 0.000 0.966 19 D HN 0.521 nan 8.370 nan 0.000 0.476 20 A N 0.948 123.850 122.820 0.136 0.000 1.858 20 A HA -0.227 4.093 4.320 0.001 0.000 0.216 20 A C 2.176 179.808 177.584 0.081 0.000 1.190 20 A CA 1.250 53.365 52.037 0.130 0.000 0.617 20 A CB -1.114 18.007 19.000 0.201 0.000 0.827 20 A HN 0.279 nan 8.150 nan 0.000 0.443 21 Y N 0.716 121.018 120.300 0.003 0.000 2.070 21 Y HA -0.221 4.329 4.550 0.001 0.000 0.280 21 Y C 2.034 177.954 175.900 0.033 0.000 1.148 21 Y CA 2.079 60.176 58.100 -0.006 0.000 1.125 21 Y CB -0.525 37.938 38.460 0.006 0.000 0.975 21 Y HN 0.207 nan 8.280 nan 0.000 0.492 22 L N -0.197 121.014 121.223 -0.021 0.000 2.127 22 L HA -0.261 4.079 4.340 0.001 0.000 0.211 22 L C 2.721 179.586 176.870 -0.009 0.000 1.089 22 L CA 1.177 55.996 54.840 -0.035 0.000 0.757 22 L CB -1.044 41.106 42.059 0.151 0.000 0.899 22 L HN 0.404 nan 8.230 nan 0.000 0.434 23 A N -0.319 122.504 122.820 0.004 0.000 1.897 23 A HA -0.180 4.140 4.320 0.001 0.000 0.215 23 A C 2.484 180.047 177.584 -0.035 0.000 1.181 23 A CA 1.093 53.138 52.037 0.013 0.000 0.620 23 A CB -0.461 18.561 19.000 0.036 0.000 0.821 23 A HN 0.226 nan 8.150 nan 0.000 0.443 24 R N 0.718 121.160 120.500 -0.098 0.000 2.092 24 R HA -0.095 4.245 4.340 0.001 0.000 0.231 24 R C 1.830 178.041 176.300 -0.149 0.000 1.119 24 R CA 1.856 57.882 56.100 -0.124 0.000 0.970 24 R CB -0.490 29.713 30.300 -0.161 0.000 0.864 24 R HN 0.753 nan 8.270 nan 0.000 0.440 25 I N -3.753 116.679 120.570 -0.231 0.000 3.603 25 I HA 0.292 4.462 4.170 0.001 0.000 0.297 25 I C 0.823 176.939 176.117 -0.002 0.000 1.269 25 I CA 0.788 61.997 61.300 -0.152 0.000 1.361 25 I CB 0.258 38.115 38.000 -0.238 0.000 1.063 25 I HN 0.175 nan 8.210 nan 0.000 0.448 26 G N 1.818 110.626 108.800 0.014 0.000 2.165 26 G HA2 -0.302 3.659 3.960 0.001 0.000 0.226 26 G HA3 -0.302 3.659 3.960 0.001 0.000 0.226 26 G C -0.075 174.892 174.900 0.113 0.000 1.035 26 G CA -0.060 45.076 45.100 0.060 0.000 0.744 26 G HN 0.430 nan 8.290 nan 0.000 0.501 27 F N 0.694 120.641 119.950 -0.006 0.000 2.496 27 F HA 0.481 5.008 4.527 0.001 0.000 0.344 27 F C 0.980 176.794 175.800 0.023 0.000 1.155 27 F CA 0.731 58.747 58.000 0.027 0.000 1.302 27 F CB 1.343 40.367 39.000 0.039 0.000 1.159 27 F HN 0.527 nan 8.300 nan 0.000 0.595 28 A N 3.200 125.534 122.820 -0.810 0.000 2.699 28 A HA 0.457 4.777 4.320 0.001 0.000 0.242 28 A C 0.425 177.656 177.584 -0.588 0.000 1.142 28 A CA 0.285 52.030 52.037 -0.487 0.000 1.008 28 A CB -0.856 17.993 19.000 -0.251 0.000 1.232 28 A HN 0.969 nan 8.150 nan 0.000 0.574 29 G N -0.219 107.891 108.800 -1.150 0.000 2.568 29 G HA2 0.457 4.417 3.960 0.001 0.000 0.293 29 G HA3 0.457 4.417 3.960 0.001 0.000 0.293 29 G C -0.165 174.645 174.900 -0.150 0.000 1.347 29 G CA -0.160 44.606 45.100 -0.557 0.000 1.039 29 G HN 0.417 nan 8.290 nan 0.000 0.523 30 E N -0.326 119.890 120.200 0.027 0.000 2.415 30 E HA 0.061 4.411 4.350 0.001 0.000 0.263 30 E C 0.167 176.912 176.600 0.241 0.000 0.995 30 E CA -0.180 56.285 56.400 0.109 0.000 0.915 30 E CB 0.412 30.149 29.700 0.061 0.000 0.951 30 E HN 0.311 nan 8.360 nan 0.000 0.449 31 R N 3.179 123.794 120.500 0.192 0.000 4.779 31 R HA 0.223 4.563 4.340 0.001 0.000 0.217 31 R C -0.588 175.726 176.300 0.024 0.000 1.934 31 R CA 0.050 56.242 56.100 0.153 0.000 1.623 31 R CB -0.006 30.366 30.300 0.120 0.000 1.364 31 R HN 0.420 nan 8.270 nan 0.000 0.799 32 A N 1.438 124.254 122.820 -0.007 0.000 2.479 32 A HA 0.531 4.851 4.320 0.001 0.000 0.296 32 A C -2.407 174.997 177.584 -0.299 0.000 1.121 32 A CA -1.691 50.269 52.037 -0.129 0.000 0.743 32 A CB 1.389 20.343 19.000 -0.077 0.000 1.323 32 A HN 0.068 nan 8.150 nan 0.000 0.415 33 P HA 0.099 nan 4.420 nan 0.000 0.225 33 P C -0.004 177.041 177.300 -0.425 0.000 1.768 33 P CA 0.408 62.795 63.100 -1.187 0.000 0.943 33 P CB -0.894 30.198 31.700 -1.014 0.000 1.936 34 T N -2.439 112.060 114.554 -0.093 0.000 2.929 34 T HA 0.232 4.582 4.350 0.001 0.000 0.284 34 T C 1.063 175.871 174.700 0.180 0.000 1.014 34 T CA -0.874 61.267 62.100 0.069 0.000 1.051 34 T CB 1.473 70.366 68.868 0.042 0.000 1.028 34 T HN -0.085 nan 8.240 nan 0.000 0.485 35 L N 2.126 123.397 121.223 0.079 0.000 2.127 35 L HA 0.061 4.401 4.340 0.001 0.000 0.211 35 L C 2.601 179.434 176.870 -0.062 0.000 1.089 35 L CA 2.343 57.136 54.840 -0.079 0.000 0.757 35 L CB -1.359 40.597 42.059 -0.171 0.000 0.899 35 L HN 0.942 nan 8.230 nan 0.000 0.434 36 A N -1.781 121.048 122.820 0.016 0.000 1.902 36 A HA -0.191 4.130 4.320 0.001 0.000 0.217 36 A C 2.298 179.948 177.584 0.110 0.000 1.181 36 A CA 2.227 54.283 52.037 0.032 0.000 0.623 36 A CB -1.110 17.911 19.000 0.036 0.000 0.818 36 A HN 0.488 nan 8.150 nan 0.000 0.443 37 T N -0.129 114.548 114.554 0.206 0.000 2.737 37 T HA -0.096 4.254 4.350 0.001 0.000 0.265 37 T C 1.843 176.722 174.700 0.300 0.000 1.038 37 T CA 1.450 63.772 62.100 0.371 0.000 1.144 37 T CB -0.347 68.764 68.868 0.406 0.000 0.866 37 T HN 0.291 nan 8.240 nan 0.000 0.434 38 L N 1.331 122.668 121.223 0.191 0.000 2.042 38 L HA -0.025 4.315 4.340 0.001 0.000 0.210 38 L C 2.398 179.262 176.870 -0.009 0.000 1.076 38 L CA 1.740 56.531 54.840 -0.082 0.000 0.749 38 L CB -0.411 41.441 42.059 -0.344 0.000 0.893 38 L HN 0.084 nan 8.230 nan 0.000 0.432 39 R N -0.940 119.544 120.500 -0.027 0.000 2.193 39 R HA -0.145 4.195 4.340 0.001 0.000 0.229 39 R C 2.121 178.499 176.300 0.129 0.000 1.110 39 R CA 1.301 57.404 56.100 0.005 0.000 0.988 39 R CB -0.128 30.142 30.300 -0.051 0.000 0.871 39 R HN 0.546 nan 8.270 nan 0.000 0.458 40 E N 0.443 120.763 120.200 0.200 0.000 2.166 40 E HA -0.021 4.329 4.350 0.001 0.000 0.192 40 E C 1.884 178.742 176.600 0.430 0.000 0.967 40 E CA 0.109 56.679 56.400 0.284 0.000 0.840 40 E CB 0.264 30.141 29.700 0.294 0.000 0.795 40 E HN 0.223 nan 8.360 nan 0.000 0.470 41 L N 0.634 122.100 121.223 0.406 0.000 1.989 41 L HA -0.199 4.141 4.340 0.001 0.000 0.211 41 L C 2.531 179.705 176.870 0.506 0.000 1.071 41 L CA 1.004 56.084 54.840 0.401 0.000 0.749 41 L CB -0.529 41.652 42.059 0.205 0.000 0.890 41 L HN 0.085 nan 8.230 nan 0.000 0.431 42 V N -1.004 119.130 119.914 0.366 0.000 2.332 42 V HA -0.343 3.778 4.120 0.001 0.000 0.248 42 V C 2.216 178.419 176.094 0.181 0.000 1.055 42 V CA 1.989 64.353 62.300 0.107 0.000 1.038 42 V CB -0.749 31.092 31.823 0.029 0.000 0.651 42 V HN 0.388 nan 8.190 nan 0.000 0.450 43 Y N 1.276 121.662 120.300 0.143 0.000 2.114 43 Y HA -0.190 4.360 4.550 0.001 0.000 0.284 43 Y C 2.781 178.782 175.900 0.168 0.000 1.143 43 Y CA 1.662 59.854 58.100 0.154 0.000 1.135 43 Y CB -0.216 38.330 38.460 0.144 0.000 0.980 43 Y HN 0.034 nan 8.280 nan 0.000 0.499 44 R N -0.515 120.281 120.500 0.494 0.000 2.083 44 R HA -0.229 4.111 4.340 0.001 0.000 0.237 44 R C 2.225 178.654 176.300 0.215 0.000 1.137 44 R CA 2.113 58.423 56.100 0.349 0.000 0.951 44 R CB -1.560 28.941 30.300 0.335 0.000 0.851 44 R HN 0.596 nan 8.270 nan 0.000 0.434 45 H N 0.476 119.637 119.070 0.152 0.000 2.293 45 H HA -0.105 4.451 4.556 0.001 0.000 0.300 45 H C 1.943 177.297 175.328 0.044 0.000 1.082 45 H CA 2.670 58.783 56.048 0.108 0.000 1.308 45 H CB 0.055 29.919 29.762 0.171 0.000 1.375 45 H HN 0.352 nan 8.280 nan 0.000 0.495 46 T N -2.288 112.408 114.554 0.236 0.000 2.849 46 T HA -0.172 4.179 4.350 0.001 0.000 0.270 46 T C 1.869 176.666 174.700 0.162 0.000 1.066 46 T CA 1.530 63.735 62.100 0.175 0.000 1.130 46 T CB -0.723 68.204 68.868 0.098 0.000 0.864 46 T HN 0.564 nan 8.240 nan 0.000 0.481 47 T N -2.303 112.269 114.554 0.030 0.000 3.069 47 T HA 0.696 5.047 4.350 0.001 0.000 0.252 47 T C 1.744 176.429 174.700 -0.025 0.000 1.053 47 T CA 0.162 62.213 62.100 -0.082 0.000 0.964 47 T CB 0.122 68.834 68.868 -0.260 0.000 1.005 47 T HN 0.473 nan 8.240 nan 0.000 0.532 48 A N 1.418 124.242 122.820 0.007 0.000 1.970 48 A HA 0.521 4.841 4.320 0.001 0.000 0.204 48 A C 0.717 178.284 177.584 -0.028 0.000 1.325 48 A CA -0.127 51.904 52.037 -0.009 0.000 0.767 48 A CB 0.237 19.218 19.000 -0.032 0.000 0.949 48 A HN 0.443 nan 8.150 nan 0.000 0.481 49 I N 1.783 122.320 120.570 -0.055 0.000 2.416 49 I HA 0.278 4.448 4.170 0.001 0.000 0.288 49 I C -2.564 173.587 176.117 0.056 0.000 1.051 49 I CA -2.498 58.775 61.300 -0.045 0.000 1.375 49 I CB 0.070 37.981 38.000 -0.148 0.000 1.407 49 I HN 0.021 nan 8.210 nan 0.000 0.516 50 P HA 0.210 nan 4.420 nan 0.000 0.274 50 P C -0.881 176.513 177.300 0.157 0.000 1.246 50 P CA -0.210 62.967 63.100 0.129 0.000 0.795 50 P CB 0.575 32.340 31.700 0.107 0.000 1.006 51 F N 1.529 121.497 119.950 0.031 0.000 2.458 51 F HA 0.490 5.017 4.527 0.000 0.000 0.336 51 F C -0.307 175.428 175.800 -0.109 0.000 1.114 51 F CA -0.328 57.666 58.000 -0.010 0.000 0.987 51 F CB 1.219 40.221 39.000 0.003 0.000 1.130 51 F HN 0.424 nan 8.300 nan 0.000 0.458 52 E N 2.929 122.814 120.200 -0.526 0.000 2.401 52 E HA 0.267 4.617 4.350 0.001 0.000 0.280 52 E C -1.659 174.645 176.600 -0.493 0.000 1.039 52 E CA -0.938 55.232 56.400 -0.383 0.000 0.814 52 E CB 1.116 30.662 29.700 -0.257 0.000 1.275 52 E HN 0.437 nan 8.360 nan 0.000 0.448 53 N N 2.104 120.582 118.700 -0.370 0.000 2.291 53 N HA 0.123 4.864 4.740 0.001 0.000 0.244 53 N C 0.532 175.904 175.510 -0.230 0.000 1.216 53 N CA -0.308 52.561 53.050 -0.302 0.000 0.879 53 N CB 0.029 38.248 38.487 -0.447 0.000 1.167 53 N HN 0.594 nan 8.380 nan 0.000 0.515 54 L N 0.307 121.389 121.223 -0.235 0.000 2.043 54 L HA -0.151 4.189 4.340 0.001 0.000 0.212 54 L C 2.112 178.898 176.870 -0.141 0.000 1.075 54 L CA 1.405 56.130 54.840 -0.191 0.000 0.752 54 L CB -0.235 41.722 42.059 -0.170 0.000 0.891 54 L HN 0.135 nan 8.230 nan 0.000 0.432 55 E N 0.225 120.344 120.200 -0.135 0.000 2.058 55 E HA -0.232 4.119 4.350 0.001 0.000 0.194 55 E C 2.280 178.841 176.600 -0.065 0.000 0.997 55 E CA 1.537 57.881 56.400 -0.092 0.000 0.801 55 E CB -0.347 29.293 29.700 -0.100 0.000 0.746 55 E HN 0.482 nan 8.360 nan 0.000 0.450 56 A N 0.865 123.652 122.820 -0.055 0.000 1.933 56 A HA -0.143 4.177 4.320 0.001 0.000 0.218 56 A C 2.557 180.114 177.584 -0.045 0.000 1.175 56 A CA 1.617 53.644 52.037 -0.017 0.000 0.628 56 A CB -0.536 18.496 19.000 0.053 0.000 0.814 56 A HN 0.158 nan 8.150 nan 0.000 0.444 57 V N -0.224 119.636 119.914 -0.091 0.000 2.809 57 V HA -0.108 4.013 4.120 0.001 0.000 0.256 57 V C 2.003 178.058 176.094 -0.066 0.000 1.080 57 V CA 1.267 63.497 62.300 -0.116 0.000 1.102 57 V CB -0.653 31.027 31.823 -0.237 0.000 0.705 57 V HN 0.541 nan 8.190 nan 0.000 0.475 58 L N 0.662 121.852 121.223 -0.054 0.000 2.612 58 L HA 0.326 4.666 4.340 0.001 0.000 0.230 58 L C 1.797 178.662 176.870 -0.007 0.000 1.140 58 L CA 0.769 55.597 54.840 -0.021 0.000 0.896 58 L CB -0.512 41.531 42.059 -0.027 0.000 1.065 58 L HN 0.527 nan 8.230 nan 0.000 0.447 59 G N 0.560 109.353 108.800 -0.011 0.000 2.162 59 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 59 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 59 G C 0.416 175.313 174.900 -0.004 0.000 0.976 59 G CA -0.039 45.059 45.100 -0.004 0.000 0.655 59 G HN 0.391 nan 8.290 nan 0.000 0.533 60 R N 0.845 121.338 120.500 -0.011 0.000 2.532 60 R HA 0.532 4.872 4.340 0.001 0.000 0.272 60 R C -2.147 174.150 176.300 -0.005 0.000 1.032 60 R CA -1.479 54.617 56.100 -0.008 0.000 1.089 60 R CB 1.017 31.309 30.300 -0.014 0.000 1.098 60 R HN 0.191 nan 8.270 nan 0.000 0.526 61 P HA 0.117 nan 4.420 nan 0.000 0.276 61 P C -0.767 176.537 177.300 0.006 0.000 1.244 61 P CA -0.320 62.791 63.100 0.018 0.000 0.801 61 P CB 0.973 32.692 31.700 0.031 0.000 1.006 62 V N 3.345 123.274 119.914 0.024 0.000 2.334 62 V HA 0.348 4.468 4.120 0.001 0.000 0.281 62 V C 0.748 176.858 176.094 0.026 0.000 1.016 62 V CA -0.566 61.731 62.300 -0.005 0.000 0.832 62 V CB 0.657 32.484 31.823 0.006 0.000 0.999 62 V HN 0.472 nan 8.190 nan 0.000 0.439 63 R N 3.982 124.488 120.500 0.011 0.000 2.428 63 R HA 0.572 4.912 4.340 0.001 0.000 0.294 63 R C 0.218 176.544 176.300 0.044 0.000 1.000 63 R CA -0.611 55.509 56.100 0.033 0.000 0.960 63 R CB 1.705 32.021 30.300 0.027 0.000 1.076 63 R HN 0.629 nan 8.270 nan 0.000 0.475 64 L N 1.884 123.150 121.223 0.071 0.000 2.667 64 L HA 0.092 4.432 4.340 0.001 0.000 0.232 64 L C 0.308 177.239 176.870 0.101 0.000 1.138 64 L CA -0.127 54.776 54.840 0.106 0.000 0.921 64 L CB -0.287 41.865 42.059 0.155 0.000 1.180 64 L HN 0.658 nan 8.230 nan 0.000 0.487 65 D N 0.261 120.702 120.400 0.069 0.000 2.372 65 D HA 0.012 4.652 4.640 0.001 0.000 0.243 65 D C 1.182 177.522 176.300 0.066 0.000 1.121 65 D CA -0.398 53.639 54.000 0.061 0.000 0.898 65 D CB 2.154 42.979 40.800 0.041 0.000 1.202 65 D HN 0.047 nan 8.370 nan 0.000 0.428 66 L N 1.470 122.733 121.223 0.068 0.000 2.127 66 L HA -0.228 4.112 4.340 0.001 0.000 0.211 66 L C 2.740 179.648 176.870 0.062 0.000 1.089 66 L CA 1.465 56.344 54.840 0.066 0.000 0.757 66 L CB -0.505 41.590 42.059 0.060 0.000 0.899 66 L HN 0.628 nan 8.230 nan 0.000 0.434 67 A N 0.159 123.013 122.820 0.055 0.000 1.849 67 A HA -0.271 4.050 4.320 0.001 0.000 0.217 67 A C 2.376 179.998 177.584 0.063 0.000 1.202 67 A CA 2.753 54.824 52.037 0.057 0.000 0.629 67 A CB -1.170 17.855 19.000 0.042 0.000 0.834 67 A HN 0.397 nan 8.150 nan 0.000 0.447 68 T N 0.775 115.359 114.554 0.049 0.000 2.652 68 T HA -0.127 4.224 4.350 0.001 0.000 0.267 68 T C 1.833 176.559 174.700 0.044 0.000 1.039 68 T CA 1.510 63.635 62.100 0.041 0.000 1.153 68 T CB -0.556 68.328 68.868 0.026 0.000 0.863 68 T HN 0.344 nan 8.240 nan 0.000 0.428 69 L N 0.780 122.031 121.223 0.046 0.000 2.137 69 L HA -0.228 4.112 4.340 0.001 0.000 0.213 69 L C 2.854 179.753 176.870 0.049 0.000 1.085 69 L CA 1.566 56.433 54.840 0.046 0.000 0.760 69 L CB -0.651 41.448 42.059 0.066 0.000 0.893 69 L HN 0.415 nan 8.230 nan 0.000 0.434 70 Q N -0.819 119.021 119.800 0.066 0.000 2.163 70 Q HA -0.125 4.216 4.340 0.001 0.000 0.198 70 Q C 1.629 177.693 176.000 0.106 0.000 0.954 70 Q CA 0.878 56.720 55.803 0.065 0.000 0.851 70 Q CB 0.109 28.917 28.738 0.117 0.000 0.928 70 Q HN 0.475 nan 8.270 nan 0.000 0.459 71 D N 0.581 121.081 120.400 0.166 0.000 2.269 71 D HA -0.098 4.542 4.640 0.001 0.000 0.208 71 D C 1.548 177.916 176.300 0.112 0.000 0.963 71 D CA 0.977 55.101 54.000 0.206 0.000 0.864 71 D CB 0.199 41.074 40.800 0.125 0.000 0.936 71 D HN 0.150 nan 8.370 nan 0.000 0.505 72 K N 0.353 120.784 120.400 0.051 0.000 2.078 72 K HA 0.083 4.403 4.320 0.001 0.000 0.203 72 K C 2.060 178.656 176.600 -0.007 0.000 1.043 72 K CA 0.215 56.510 56.287 0.013 0.000 0.960 72 K CB 0.209 32.701 32.500 -0.013 0.000 0.761 72 K HN 0.014 nan 8.250 nan 0.000 0.448 73 L N 0.658 121.874 121.223 -0.013 0.000 2.375 73 L HA 0.021 4.361 4.340 0.001 0.000 0.215 73 L C 1.867 178.702 176.870 -0.057 0.000 1.108 73 L CA 0.239 55.065 54.840 -0.024 0.000 0.830 73 L CB 0.345 42.410 42.059 0.009 0.000 0.959 73 L HN 0.016 nan 8.230 nan 0.000 0.457 74 V N -1.951 117.889 119.914 -0.124 0.000 3.212 74 V HA 0.025 4.145 4.120 0.001 0.000 0.244 74 V C 1.491 177.347 176.094 -0.396 0.000 1.151 74 V CA 0.555 62.687 62.300 -0.280 0.000 1.119 74 V CB -0.082 31.503 31.823 -0.397 0.000 0.838 74 V HN 0.394 nan 8.190 nan 0.000 0.470 75 H N -0.724 118.367 119.070 0.034 0.000 2.592 75 H HA 0.526 5.082 4.556 0.000 0.000 0.279 75 H C 0.159 175.496 175.328 0.015 0.000 1.089 75 H CA 0.161 56.224 56.048 0.025 0.000 1.150 75 H CB 1.024 30.802 29.762 0.026 0.000 1.575 75 H HN 0.335 nan 8.280 nan 0.000 0.547 76 S N 0.207 115.951 115.700 0.073 0.000 2.651 76 S HA 0.404 4.875 4.470 0.001 0.000 0.279 76 S C 0.176 174.788 174.600 0.020 0.000 1.148 76 S CA -0.907 57.322 58.200 0.049 0.000 0.837 76 S CB 2.502 65.726 63.200 0.040 0.000 1.138 76 S HN 0.165 nan 8.310 nan 0.000 0.478 77 R N 2.035 122.546 120.500 0.018 0.000 3.657 77 R HA 0.392 4.733 4.340 0.001 0.000 0.220 77 R C -0.495 175.808 176.300 0.005 0.000 1.548 77 R CA -0.205 55.903 56.100 0.013 0.000 1.465 77 R CB -0.273 30.038 30.300 0.019 0.000 1.330 77 R HN 0.284 nan 8.270 nan 0.000 0.707 78 R N -0.539 119.956 120.500 -0.007 0.000 2.739 78 R HA 0.534 4.874 4.340 0.001 0.000 0.271 78 R C -0.012 176.265 176.300 -0.039 0.000 1.010 78 R CA -0.789 55.294 56.100 -0.028 0.000 0.897 78 R CB 2.041 32.318 30.300 -0.039 0.000 1.236 78 R HN 0.477 nan 8.270 nan 0.000 0.466 79 G N -0.969 107.790 108.800 -0.068 0.000 3.209 79 G HA2 0.775 4.736 3.960 0.001 0.000 0.236 79 G HA3 0.775 4.736 3.960 0.001 0.000 0.236 79 G C -0.786 174.013 174.900 -0.168 0.000 1.329 79 G CA -0.286 44.766 45.100 -0.080 0.000 1.015 79 G HN 0.635 nan 8.290 nan 0.000 0.571 80 G N -2.173 106.490 108.800 -0.229 0.000 2.645 80 G HA2 0.611 4.571 3.960 0.001 0.000 0.292 80 G HA3 0.611 4.571 3.960 0.001 0.000 0.292 80 G C -1.124 173.462 174.900 -0.525 0.000 1.415 80 G CA -0.341 44.525 45.100 -0.390 0.000 0.785 80 G HN 0.913 nan 8.290 nan 0.000 0.483 81 Y N -1.295 118.751 120.300 -0.424 0.000 2.645 81 Y HA 0.505 5.055 4.550 0.001 0.000 0.341 81 Y C 2.376 178.234 175.900 -0.071 0.000 1.234 81 Y CA -1.026 56.746 58.100 -0.546 0.000 1.352 81 Y CB -0.770 37.522 38.460 -0.280 0.000 1.556 81 Y HN 0.926 nan 8.280 nan 0.000 0.607 82 C N -0.526 119.026 119.300 0.421 0.000 2.318 82 C HA -0.321 4.139 4.460 0.001 0.000 0.272 82 C C 2.270 177.226 174.990 -0.057 0.000 1.156 82 C CA 1.505 60.574 59.018 0.085 0.000 1.783 82 C CB -2.026 25.611 27.740 -0.171 0.000 2.023 82 C HN 0.797 nan 8.230 nan 0.000 0.437 83 Y N 2.194 122.568 120.300 0.123 0.000 2.128 83 Y HA -0.088 4.462 4.550 0.000 0.000 0.284 83 Y C 2.698 178.658 175.900 0.101 0.000 1.154 83 Y CA 2.311 60.418 58.100 0.011 0.000 1.149 83 Y CB -0.891 37.639 38.460 0.117 0.000 0.976 83 Y HN 0.496 nan 8.280 nan 0.000 0.505 84 E N -0.273 120.085 120.200 0.264 0.000 2.058 84 E HA -0.218 4.132 4.350 0.001 0.000 0.194 84 E C 2.053 178.733 176.600 0.134 0.000 0.997 84 E CA 1.214 57.681 56.400 0.113 0.000 0.801 84 E CB -0.236 29.413 29.700 -0.084 0.000 0.746 84 E HN 0.422 nan 8.360 nan 0.000 0.450 85 N N 0.434 119.213 118.700 0.130 0.000 2.084 85 N HA -0.126 4.614 4.740 0.001 0.000 0.190 85 N C 1.804 177.378 175.510 0.106 0.000 1.030 85 N CA 1.356 54.517 53.050 0.184 0.000 0.849 85 N CB -0.213 38.382 38.487 0.180 0.000 1.012 85 N HN 0.120 nan 8.380 nan 0.000 0.423 86 A N 0.594 123.425 122.820 0.019 0.000 1.933 86 A HA 0.000 4.321 4.320 0.001 0.000 0.218 86 A C 2.336 179.983 177.584 0.105 0.000 1.175 86 A CA 1.883 53.911 52.037 -0.015 0.000 0.628 86 A CB -1.115 17.806 19.000 -0.131 0.000 0.814 86 A HN 0.383 nan 8.150 nan 0.000 0.444 87 G N -0.299 108.631 108.800 0.218 0.000 2.442 87 G HA2 -0.151 3.809 3.960 0.001 0.000 0.219 87 G HA3 -0.151 3.809 3.960 0.001 0.000 0.219 87 G C 1.479 176.484 174.900 0.175 0.000 1.141 87 G CA 1.273 46.549 45.100 0.293 0.000 0.763 87 G HN 0.456 nan 8.290 nan 0.000 0.554 88 L N -0.776 120.530 121.223 0.139 0.000 2.044 88 L HA 0.272 4.613 4.340 0.001 0.000 0.205 88 L C 2.412 179.241 176.870 -0.068 0.000 1.075 88 L CA 1.259 56.128 54.840 0.048 0.000 0.747 88 L CB -0.630 41.506 42.059 0.128 0.000 0.903 88 L HN 0.184 nan 8.230 nan 0.000 0.435 89 F N 0.274 120.149 119.950 -0.126 0.000 2.171 89 F HA -0.178 4.350 4.527 0.000 0.000 0.300 89 F C 2.306 177.953 175.800 -0.255 0.000 1.090 89 F CA 1.334 59.203 58.000 -0.218 0.000 1.293 89 F CB -0.565 38.244 39.000 -0.317 0.000 1.013 89 F HN 0.168 nan 8.300 nan 0.000 0.486 90 A N 0.135 122.838 122.820 -0.194 0.000 1.902 90 A HA -0.070 4.250 4.320 0.001 0.000 0.217 90 A C 2.448 179.906 177.584 -0.210 0.000 1.181 90 A CA 1.787 53.593 52.037 -0.385 0.000 0.623 90 A CB -1.544 17.044 19.000 -0.687 0.000 0.818 90 A HN 0.445 nan 8.150 nan 0.000 0.443 91 A N -0.018 122.758 122.820 -0.073 0.000 1.883 91 A HA 0.069 4.389 4.320 0.001 0.000 0.217 91 A C 2.543 180.043 177.584 -0.139 0.000 1.186 91 A CA 2.494 54.517 52.037 -0.022 0.000 0.624 91 A CB -1.154 17.832 19.000 -0.023 0.000 0.822 91 A HN 1.116 nan 8.150 nan 0.000 0.444 92 A N -0.311 122.316 122.820 -0.322 0.000 1.877 92 A HA -0.061 4.259 4.320 0.001 0.000 0.216 92 A C 2.202 179.642 177.584 -0.241 0.000 1.186 92 A CA 1.536 53.369 52.037 -0.341 0.000 0.620 92 A CB -0.712 17.947 19.000 -0.569 0.000 0.822 92 A HN 0.485 nan 8.150 nan 0.000 0.443 93 L N -0.854 120.148 121.223 -0.367 0.000 1.990 93 L HA -0.284 4.056 4.340 0.001 0.000 0.213 93 L C 2.728 179.643 176.870 0.074 0.000 1.072 93 L CA 2.183 56.913 54.840 -0.183 0.000 0.755 93 L CB -0.668 41.139 42.059 -0.420 0.000 0.889 93 L HN 0.616 nan 8.230 nan 0.000 0.432 94 E N -0.103 120.104 120.200 0.011 0.000 2.033 94 E HA -0.261 4.089 4.350 0.001 0.000 0.199 94 E C 2.428 179.055 176.600 0.046 0.000 1.011 94 E CA 1.153 57.607 56.400 0.091 0.000 0.815 94 E CB 0.079 29.873 29.700 0.157 0.000 0.755 94 E HN 0.213 nan 8.360 nan 0.000 0.451 95 R N 0.224 120.729 120.500 0.008 0.000 2.134 95 R HA -0.173 4.167 4.340 0.001 0.000 0.248 95 R C 2.357 178.638 176.300 -0.032 0.000 1.143 95 R CA 1.206 57.299 56.100 -0.013 0.000 0.957 95 R CB -0.949 29.335 30.300 -0.027 0.000 0.867 95 R HN 0.375 nan 8.270 nan 0.000 0.441 96 L N -0.157 121.043 121.223 -0.040 0.000 2.610 96 L HA 0.097 4.437 4.340 0.001 0.000 0.232 96 L C 1.039 177.762 176.870 -0.245 0.000 1.149 96 L CA 0.609 55.378 54.840 -0.118 0.000 0.872 96 L CB -0.345 41.655 42.059 -0.097 0.000 0.992 96 L HN 0.417 nan 8.230 nan 0.000 0.447 97 G N -0.548 108.166 108.800 -0.143 0.000 2.149 97 G HA2 -0.279 3.681 3.960 0.001 0.000 0.235 97 G HA3 -0.279 3.681 3.960 0.001 0.000 0.235 97 G C -0.013 174.777 174.900 -0.183 0.000 1.018 97 G CA -0.475 44.532 45.100 -0.154 0.000 0.728 97 G HN 0.138 nan 8.290 nan 0.000 0.508 98 F N 0.516 120.446 119.950 -0.033 0.000 2.370 98 F HA 0.604 5.131 4.527 0.000 0.000 0.319 98 F C 1.322 177.124 175.800 0.003 0.000 1.129 98 F CA 0.134 58.117 58.000 -0.029 0.000 1.109 98 F CB 1.212 40.164 39.000 -0.080 0.000 1.262 98 F HN 0.161 nan 8.300 nan 0.000 0.534 99 G N 1.210 110.177 108.800 0.278 0.000 2.327 99 G HA2 0.513 4.473 3.960 0.001 0.000 0.302 99 G HA3 0.513 4.473 3.960 0.001 0.000 0.302 99 G C -1.540 173.429 174.900 0.115 0.000 1.113 99 G CA -0.332 44.870 45.100 0.171 0.000 0.921 99 G HN 0.429 nan 8.290 nan 0.000 0.425 100 V N 1.953 121.936 119.914 0.114 0.000 2.487 100 V HA 0.748 4.868 4.120 0.001 0.000 0.298 100 V C 0.087 176.249 176.094 0.113 0.000 1.028 100 V CA -0.605 61.700 62.300 0.007 0.000 0.860 100 V CB 1.833 33.575 31.823 -0.134 0.000 0.991 100 V HN 0.808 nan 8.190 nan 0.000 0.427 101 T N 3.127 117.655 114.554 -0.042 0.000 2.933 101 T HA 0.743 5.093 4.350 0.001 0.000 0.305 101 T C -0.119 174.427 174.700 -0.257 0.000 1.092 101 T CA 0.082 62.166 62.100 -0.027 0.000 1.008 101 T CB 1.694 70.517 68.868 -0.075 0.000 1.102 101 T HN 0.978 nan 8.240 nan 0.000 0.469 102 G N 2.291 110.976 108.800 -0.191 0.000 2.461 102 G HA2 0.699 4.660 3.960 0.001 0.000 0.329 102 G HA3 0.699 4.660 3.960 0.001 0.000 0.329 102 G C -1.345 173.407 174.900 -0.247 0.000 1.170 102 G CA -0.333 44.626 45.100 -0.236 0.000 0.935 102 G HN 0.764 nan 8.290 nan 0.000 0.492 103 H N -1.223 117.852 119.070 0.008 0.000 2.985 103 H HA 0.657 5.213 4.556 0.000 0.000 0.360 103 H C -0.734 174.616 175.328 0.036 0.000 1.221 103 H CA -0.503 55.552 56.048 0.012 0.000 1.121 103 H CB 2.162 31.895 29.762 -0.050 0.000 1.854 103 H HN 0.465 nan 8.280 nan 0.000 0.551 104 T N 0.649 115.316 114.554 0.190 0.000 2.886 104 T HA 0.605 4.955 4.350 0.001 0.000 0.292 104 T C 0.230 174.967 174.700 0.063 0.000 1.012 104 T CA -0.712 61.433 62.100 0.076 0.000 0.982 104 T CB 1.992 70.945 68.868 0.142 0.000 1.018 104 T HN 0.744 nan 8.240 nan 0.000 0.451 105 G N 1.404 110.185 108.800 -0.033 0.000 2.600 105 G HA2 0.701 4.661 3.960 0.001 0.000 0.303 105 G HA3 0.701 4.661 3.960 0.001 0.000 0.303 105 G C -1.206 173.719 174.900 0.041 0.000 1.253 105 G CA -0.952 44.168 45.100 0.033 0.000 0.974 105 G HN 0.602 nan 8.290 nan 0.000 0.483 106 R N 0.315 120.871 120.500 0.093 0.000 2.288 106 R HA 0.428 4.768 4.340 0.001 0.000 0.326 106 R C -0.594 175.775 176.300 0.115 0.000 0.959 106 R CA -0.577 55.565 56.100 0.071 0.000 0.834 106 R CB 1.997 32.333 30.300 0.060 0.000 1.157 106 R HN 0.281 nan 8.270 nan 0.000 0.470 107 V N 2.637 122.597 119.914 0.077 0.000 2.715 107 V HA 0.041 4.161 4.120 0.001 0.000 0.299 107 V C 1.298 177.437 176.094 0.076 0.000 1.054 107 V CA 0.481 62.851 62.300 0.118 0.000 1.077 107 V CB 1.296 33.163 31.823 0.072 0.000 0.972 107 V HN 1.013 nan 8.190 nan 0.000 0.484 108 T N 0.245 114.847 114.554 0.079 0.000 3.115 108 T HA 0.138 4.488 4.350 0.001 0.000 0.256 108 T C 0.733 175.456 174.700 0.038 0.000 0.970 108 T CA -0.111 62.016 62.100 0.045 0.000 1.010 108 T CB 0.088 68.979 68.868 0.038 0.000 1.151 108 T HN 0.329 nan 8.240 nan 0.000 0.479 109 M N 1.759 121.384 119.600 0.042 0.000 2.212 109 M HA -0.166 4.314 4.480 0.001 0.000 0.193 109 M C 1.436 177.757 176.300 0.035 0.000 0.493 109 M CA 1.000 56.327 55.300 0.045 0.000 0.427 109 M CB -2.398 30.244 32.600 0.070 0.000 1.120 109 M HN 1.148 nan 8.290 nan 0.000 0.929 110 G N -1.766 107.054 108.800 0.035 0.000 2.328 110 G HA2 -0.221 3.739 3.960 0.001 0.000 0.256 110 G HA3 -0.221 3.739 3.960 0.001 0.000 0.256 110 G C 0.634 175.553 174.900 0.032 0.000 1.014 110 G CA 0.967 46.091 45.100 0.040 0.000 0.620 110 G HN 1.483 nan 8.290 nan 0.000 0.530 111 A N -0.041 122.795 122.820 0.026 0.000 2.245 111 A HA 0.731 5.052 4.320 0.001 0.000 0.279 111 A C 1.414 179.011 177.584 0.021 0.000 1.290 111 A CA 1.416 53.466 52.037 0.021 0.000 0.819 111 A CB -0.232 18.777 19.000 0.015 0.000 1.173 111 A HN 1.939 nan 8.150 nan 0.000 0.508 112 G N -3.385 105.425 108.800 0.017 0.000 3.259 112 G HA2 0.625 4.585 3.960 0.001 0.000 0.178 112 G HA3 0.625 4.585 3.960 0.001 0.000 0.178 112 G C 0.701 175.608 174.900 0.013 0.000 1.129 112 G CA 0.244 45.354 45.100 0.016 0.000 0.816 112 G HN 2.224 nan 8.290 nan 0.000 0.634 113 G N -1.014 107.793 108.800 0.011 0.000 2.581 113 G HA2 0.121 4.082 3.960 0.001 0.000 0.289 113 G HA3 0.121 4.082 3.960 0.001 0.000 0.289 113 G C -0.526 174.378 174.900 0.008 0.000 1.303 113 G CA 0.597 45.702 45.100 0.009 0.000 0.931 113 G HN 1.591 nan 8.290 nan 0.000 0.555 114 L N 0.637 121.863 121.223 0.005 0.000 2.415 114 L HA 0.611 4.951 4.340 0.001 0.000 0.268 114 L C 0.669 177.536 176.870 -0.005 0.000 0.984 114 L CA -0.546 54.295 54.840 0.001 0.000 0.853 114 L CB 1.318 43.376 42.059 -0.002 0.000 1.215 114 L HN 0.709 nan 8.230 nan 0.000 0.419 115 R N 3.951 124.448 120.500 -0.004 0.000 2.543 115 R HA 0.521 4.862 4.340 0.001 0.000 0.268 115 R C -2.271 174.004 176.300 -0.041 0.000 1.067 115 R CA -1.738 54.353 56.100 -0.016 0.000 1.142 115 R CB 0.164 30.458 30.300 -0.010 0.000 1.110 115 R HN 0.415 nan 8.270 nan 0.000 0.549 116 P HA -0.007 nan 4.420 nan 0.000 0.269 116 P C -1.034 176.211 177.300 -0.092 0.000 1.209 116 P CA 0.149 63.157 63.100 -0.154 0.000 0.776 116 P CB 0.560 32.082 31.700 -0.297 0.000 0.876 117 A N 1.993 124.766 122.820 -0.079 0.000 2.798 117 A HA 0.390 4.710 4.320 0.001 0.000 0.316 117 A C 0.703 178.286 177.584 -0.001 0.000 1.506 117 A CA 0.119 52.147 52.037 -0.016 0.000 1.162 117 A CB -0.902 18.107 19.000 0.015 0.000 1.138 117 A HN 0.566 nan 8.150 nan 0.000 0.532 118 T N -1.775 112.773 114.554 -0.010 0.000 3.393 118 T HA 0.237 4.588 4.350 0.001 0.000 0.298 118 T C -0.244 174.344 174.700 -0.186 0.000 1.004 118 T CA -0.157 61.972 62.100 0.049 0.000 0.956 118 T CB -0.646 68.276 68.868 0.089 0.000 1.182 118 T HN 0.571 nan 8.240 nan 0.000 0.497 119 H N 2.051 120.928 119.070 -0.323 0.000 2.673 119 H HA 0.727 5.284 4.556 0.000 0.000 0.293 119 H C 0.130 175.137 175.328 -0.535 0.000 1.065 119 H CA -0.590 55.182 56.048 -0.459 0.000 1.236 119 H CB 0.591 30.171 29.762 -0.305 0.000 1.389 119 H HN 0.459 nan 8.280 nan 0.000 0.481 120 A N 5.933 128.023 122.820 -1.216 0.000 2.548 120 A HA 0.365 4.685 4.320 0.001 0.000 0.247 120 A C -0.598 176.492 177.584 -0.825 0.000 1.067 120 A CA 0.145 51.547 52.037 -1.058 0.000 0.757 120 A CB -0.229 18.013 19.000 -1.265 0.000 0.996 120 A HN 0.750 nan 8.150 nan 0.000 0.504 121 L N 2.255 123.199 121.223 -0.465 0.000 2.371 121 L HA 0.568 4.908 4.340 0.001 0.000 0.262 121 L C -0.780 175.916 176.870 -0.291 0.000 1.006 121 L CA -0.579 54.002 54.840 -0.432 0.000 0.818 121 L CB 2.090 43.830 42.059 -0.533 0.000 1.354 121 L HN 0.601 nan 8.230 nan 0.000 0.415 122 L N 2.522 123.544 121.223 -0.334 0.000 2.349 122 L HA 0.548 4.889 4.340 0.001 0.000 0.278 122 L C -0.328 176.339 176.870 -0.338 0.000 0.996 122 L CA -0.479 54.160 54.840 -0.334 0.000 0.825 122 L CB 1.963 43.850 42.059 -0.285 0.000 1.243 122 L HN 0.531 nan 8.230 nan 0.000 0.412 123 R N 3.384 123.654 120.500 -0.383 0.000 2.196 123 R HA 0.608 4.948 4.340 0.001 0.000 0.340 123 R C -1.441 174.743 176.300 -0.194 0.000 1.043 123 R CA -0.362 55.560 56.100 -0.297 0.000 0.883 123 R CB 1.026 31.085 30.300 -0.401 0.000 1.078 123 R HN 0.452 nan 8.270 nan 0.000 0.462 124 V N 3.304 123.152 119.914 -0.109 0.000 2.628 124 V HA 0.459 4.579 4.120 0.001 0.000 0.306 124 V C -0.057 176.101 176.094 0.108 0.000 1.045 124 V CA -0.824 61.452 62.300 -0.039 0.000 0.905 124 V CB 2.024 33.774 31.823 -0.121 0.000 0.997 124 V HN 0.916 nan 8.190 nan 0.000 0.436 125 T N -0.578 114.067 114.554 0.151 0.000 2.841 125 T HA 0.648 4.999 4.350 0.001 0.000 0.285 125 T C -0.133 174.762 174.700 0.324 0.000 0.991 125 T CA -0.307 61.930 62.100 0.230 0.000 0.966 125 T CB 1.574 70.530 68.868 0.148 0.000 0.962 125 T HN 0.918 nan 8.240 nan 0.000 0.438 126 T N 0.119 114.884 114.554 0.350 0.000 2.852 126 T HA 0.658 5.009 4.350 0.001 0.000 0.281 126 T C 1.349 176.156 174.700 0.178 0.000 0.993 126 T CA -0.351 61.951 62.100 0.337 0.000 0.933 126 T CB 0.791 69.838 68.868 0.298 0.000 1.187 126 T HN 0.922 nan 8.240 nan 0.000 0.559 127 A N -0.432 122.442 122.820 0.090 0.000 2.308 127 A HA 0.218 4.538 4.320 0.001 0.000 0.217 127 A C 1.568 179.184 177.584 0.053 0.000 1.216 127 A CA 0.034 52.094 52.037 0.039 0.000 0.864 127 A CB -0.379 18.602 19.000 -0.031 0.000 0.902 127 A HN 0.832 nan 8.150 nan 0.000 0.499 128 D N 0.664 121.114 120.400 0.084 0.000 2.240 128 D HA 0.062 4.703 4.640 0.001 0.000 0.206 128 D C 0.256 176.612 176.300 0.093 0.000 0.963 128 D CA 1.291 55.339 54.000 0.081 0.000 0.863 128 D CB 0.187 41.041 40.800 0.091 0.000 0.973 128 D HN 0.734 nan 8.370 nan 0.000 0.501 129 D N -1.119 119.355 120.400 0.123 0.000 2.970 129 D HA 0.070 4.711 4.640 0.001 0.000 0.344 129 D C -1.022 175.347 176.300 0.116 0.000 1.365 129 D CA -0.592 53.475 54.000 0.111 0.000 0.910 129 D CB 0.217 41.090 40.800 0.121 0.000 1.445 129 D HN -0.359 nan 8.370 nan 0.000 0.532 130 D N -1.386 119.065 120.400 0.085 0.000 2.328 130 D HA 0.185 4.825 4.640 0.001 0.000 0.221 130 D C -0.064 176.254 176.300 0.029 0.000 1.072 130 D CA -0.215 53.821 54.000 0.061 0.000 0.850 130 D CB -0.075 40.748 40.800 0.038 0.000 0.922 130 D HN 0.109 nan 8.370 nan 0.000 0.516 131 R N 0.403 120.926 120.500 0.039 0.000 2.643 131 R HA 0.340 4.680 4.340 0.001 0.000 0.270 131 R C -0.405 175.746 176.300 -0.248 0.000 1.061 131 R CA -0.113 55.906 56.100 -0.136 0.000 1.107 131 R CB 0.881 31.098 30.300 -0.139 0.000 0.999 131 R HN -0.075 nan 8.270 nan 0.000 0.460 132 V N 3.357 123.001 119.914 -0.451 0.000 2.394 132 V HA 0.274 4.394 4.120 0.001 0.000 0.282 132 V C -0.748 174.937 176.094 -0.682 0.000 1.031 132 V CA -0.547 61.529 62.300 -0.373 0.000 0.881 132 V CB 0.840 32.526 31.823 -0.230 0.000 0.982 132 V HN 0.648 nan 8.190 nan 0.000 0.451 133 W N 4.786 126.004 121.300 -0.137 0.000 2.573 133 W HA 0.675 5.335 4.660 0.001 0.000 0.326 133 W C -0.145 176.177 176.519 -0.328 0.000 1.049 133 W CA -0.831 56.389 57.345 -0.209 0.000 1.220 133 W CB 1.454 30.819 29.460 -0.158 0.000 1.373 133 W HN 0.218 nan 8.180 nan 0.000 0.507 134 M N 3.509 122.907 119.600 -0.337 0.000 2.113 134 M HA 0.265 4.745 4.480 0.001 0.000 0.352 134 M C -0.942 175.027 176.300 -0.550 0.000 1.170 134 M CA -0.645 54.275 55.300 -0.634 0.000 1.053 134 M CB 0.582 32.416 32.600 -1.276 0.000 1.601 134 M HN 0.370 nan 8.290 nan 0.000 0.459 135 C N 2.621 121.705 119.300 -0.360 0.000 2.264 135 C HA 0.339 4.799 4.460 0.001 0.000 0.322 135 C C 0.411 175.217 174.990 -0.306 0.000 1.210 135 C CA -0.918 57.935 59.018 -0.276 0.000 1.539 135 C CB 0.007 27.656 27.740 -0.151 0.000 2.167 135 C HN 0.713 nan 8.230 nan 0.000 0.463 136 D N 2.211 122.477 120.400 -0.223 0.000 2.493 136 D HA 0.267 4.908 4.640 0.001 0.000 0.235 136 D C 0.859 177.041 176.300 -0.197 0.000 1.117 136 D CA -0.282 53.631 54.000 -0.145 0.000 0.930 136 D CB 0.780 41.635 40.800 0.091 0.000 1.010 136 D HN 0.428 nan 8.370 nan 0.000 0.514 137 V N 1.242 120.938 119.914 -0.363 0.000 3.647 137 V HA 0.469 4.589 4.120 0.001 0.000 0.279 137 V C 1.306 177.278 176.094 -0.205 0.000 1.314 137 V CA 0.625 62.648 62.300 -0.462 0.000 1.125 137 V CB 0.610 31.761 31.823 -1.120 0.000 0.907 137 V HN 0.391 nan 8.190 nan 0.000 0.434 138 G N -1.244 107.523 108.800 -0.056 0.000 3.441 138 G HA2 0.098 4.059 3.960 0.001 0.000 0.263 138 G HA3 0.098 4.059 3.960 0.001 0.000 0.263 138 G C 0.808 175.938 174.900 0.384 0.000 1.014 138 G CA 0.147 45.330 45.100 0.138 0.000 0.833 138 G HN 0.369 nan 8.290 nan 0.000 0.514 139 F N 1.868 121.938 119.950 0.200 0.000 2.186 139 F HA 0.198 4.725 4.527 0.000 0.000 0.299 139 F C 2.147 177.894 175.800 -0.089 0.000 1.090 139 F CA 1.911 60.010 58.000 0.165 0.000 1.307 139 F CB 0.387 39.401 39.000 0.023 0.000 1.019 139 F HN 0.264 nan 8.300 nan 0.000 0.489 140 G N 0.088 108.842 108.800 -0.075 0.000 2.218 140 G HA2 -0.315 3.645 3.960 0.001 0.000 0.216 140 G HA3 -0.315 3.645 3.960 0.001 0.000 0.216 140 G C 1.048 175.708 174.900 -0.400 0.000 0.994 140 G CA 0.147 45.074 45.100 -0.288 0.000 0.637 140 G HN 0.435 nan 8.290 nan 0.000 0.505 141 R N 0.331 120.510 120.500 -0.534 0.000 2.734 141 R HA 0.499 4.840 4.340 0.001 0.000 0.395 141 R C 1.242 176.644 176.300 -1.496 0.000 1.096 141 R CA 0.785 56.124 56.100 -1.268 0.000 1.071 141 R CB -0.389 29.397 30.300 -0.857 0.000 1.348 141 R HN 1.637 nan 8.270 nan 0.000 0.600 142 G N 1.773 109.747 108.800 -1.377 0.000 2.601 142 G HA2 -0.306 3.654 3.960 0.001 0.000 0.252 142 G HA3 -0.306 3.654 3.960 0.001 0.000 0.252 142 G C -2.422 172.231 174.900 -0.412 0.000 1.294 142 G CA -0.757 43.825 45.100 -0.863 0.000 0.912 142 G HN 0.296 nan 8.290 nan 0.000 0.574 143 P HA 0.292 nan 4.420 nan 0.000 0.266 143 P C 0.954 178.221 177.300 -0.054 0.000 1.195 143 P CA 0.177 63.160 63.100 -0.195 0.000 0.768 143 P CB 0.199 31.728 31.700 -0.285 0.000 0.838 144 L N 1.160 122.456 121.223 0.121 0.000 2.645 144 L HA 0.301 4.641 4.340 0.001 0.000 0.235 144 L C 0.394 177.405 176.870 0.236 0.000 1.150 144 L CA 0.796 55.742 54.840 0.177 0.000 0.911 144 L CB -0.897 41.267 42.059 0.175 0.000 1.077 144 L HN 0.193 nan 8.230 nan 0.000 0.438 145 R N 0.492 121.107 120.500 0.192 0.000 2.643 145 R HA 0.472 4.812 4.340 0.001 0.000 0.269 145 R C -2.925 173.461 176.300 0.144 0.000 1.037 145 R CA -1.450 54.761 56.100 0.185 0.000 0.894 145 R CB 1.974 32.415 30.300 0.235 0.000 1.238 145 R HN -0.141 nan 8.270 nan 0.000 0.459 146 P HA 0.088 nan 4.420 nan 0.000 0.274 146 P C -1.253 176.246 177.300 0.332 0.000 1.231 146 P CA -0.058 63.105 63.100 0.105 0.000 0.790 146 P CB 0.362 32.075 31.700 0.022 0.000 0.951 147 Y N -1.691 118.746 120.300 0.230 0.000 2.352 147 Y HA 0.528 5.079 4.550 0.000 0.000 0.339 147 Y C 0.415 176.400 175.900 0.143 0.000 0.992 147 Y CA -1.799 56.443 58.100 0.237 0.000 1.100 147 Y CB 0.664 39.217 38.460 0.156 0.000 1.192 147 Y HN 0.388 nan 8.280 nan 0.000 0.458 148 E N 3.871 124.095 120.200 0.040 0.000 2.442 148 E HA 0.008 4.358 4.350 0.001 0.000 0.262 148 E C -0.493 175.903 176.600 -0.340 0.000 1.004 148 E CA -0.352 55.693 56.400 -0.591 0.000 0.928 148 E CB 0.636 29.861 29.700 -0.791 0.000 0.937 148 E HN 0.943 nan 8.360 nan 0.000 0.446 149 L N 6.729 127.677 121.223 -0.459 0.000 2.533 149 L HA 0.149 4.489 4.340 0.001 0.000 0.239 149 L C -0.343 176.342 176.870 -0.309 0.000 1.376 149 L CA 0.369 54.946 54.840 -0.438 0.000 1.240 149 L CB -1.201 40.592 42.059 -0.443 0.000 1.487 149 L HN 0.572 nan 8.230 nan 0.000 0.419 150 R N 1.285 121.726 120.500 -0.099 0.000 2.739 150 R HA 0.617 4.958 4.340 0.001 0.000 0.271 150 R C -2.996 173.482 176.300 0.296 0.000 1.010 150 R CA -2.011 54.181 56.100 0.153 0.000 0.897 150 R CB 0.743 31.045 30.300 0.002 0.000 1.236 150 R HN -0.054 nan 8.270 nan 0.000 0.466 151 P HA -0.036 nan 4.420 nan 0.000 0.260 151 P C -1.163 176.214 177.300 0.129 0.000 1.185 151 P CA 0.308 63.534 63.100 0.210 0.000 0.763 151 P CB 0.408 32.156 31.700 0.080 0.000 0.776 152 Q N 4.894 124.792 119.800 0.164 0.000 3.557 152 Q HA 0.136 4.476 4.340 0.001 0.000 0.264 152 Q C -1.821 174.316 176.000 0.228 0.000 0.850 152 Q CA -1.328 54.558 55.803 0.138 0.000 0.833 152 Q CB 1.415 30.146 28.738 -0.011 0.000 1.505 152 Q HN 0.394 nan 8.270 nan 0.000 0.402 153 P HA -0.149 nan 4.420 nan 0.000 0.220 153 P C -0.276 177.032 177.300 0.014 0.000 1.148 153 P CA 0.923 64.055 63.100 0.053 0.000 0.803 153 P CB 0.368 32.065 31.700 -0.005 0.000 0.782 154 D N 1.450 121.895 120.400 0.075 0.000 2.308 154 D HA 0.042 4.683 4.640 0.001 0.000 0.251 154 D C 0.425 176.829 176.300 0.174 0.000 1.127 154 D CA -0.122 53.914 54.000 0.061 0.000 0.876 154 D CB 0.908 41.749 40.800 0.069 0.000 1.176 154 D HN 0.176 nan 8.370 nan 0.000 0.446 155 E N 2.424 122.655 120.200 0.052 0.000 2.729 155 E HA -0.038 4.312 4.350 0.001 0.000 0.246 155 E C -0.832 175.927 176.600 0.265 0.000 0.984 155 E CA 0.214 56.695 56.400 0.135 0.000 0.951 155 E CB -0.022 29.770 29.700 0.153 0.000 0.914 155 E HN 0.294 nan 8.360 nan 0.000 0.509 156 F N 1.226 121.316 119.950 0.233 0.000 2.618 156 F HA 0.668 5.195 4.527 0.000 0.000 0.332 156 F C -0.473 175.493 175.800 0.276 0.000 1.061 156 F CA -1.045 57.086 58.000 0.218 0.000 0.974 156 F CB 1.193 40.321 39.000 0.213 0.000 1.310 156 F HN 0.141 nan 8.300 nan 0.000 0.491 157 T N 0.143 114.958 114.554 0.434 0.000 2.841 157 T HA 0.661 5.011 4.350 0.001 0.000 0.285 157 T C -1.095 173.884 174.700 0.465 0.000 0.991 157 T CA -0.646 61.656 62.100 0.336 0.000 0.966 157 T CB 1.188 70.177 68.868 0.201 0.000 0.962 157 T HN 0.782 nan 8.240 nan 0.000 0.438 158 L N 4.000 125.553 121.223 0.550 0.000 2.283 158 L HA 0.603 4.943 4.340 0.001 0.000 0.281 158 L C 1.310 178.499 176.870 0.533 0.000 1.033 158 L CA -0.125 55.031 54.840 0.525 0.000 0.848 158 L CB 0.236 42.597 42.059 0.504 0.000 1.226 158 L HN 1.274 nan 8.230 nan 0.000 0.429 159 G N 2.949 111.999 108.800 0.416 0.000 2.514 159 G HA2 -0.278 3.682 3.960 0.001 0.000 0.265 159 G HA3 -0.278 3.682 3.960 0.001 0.000 0.265 159 G C 0.240 175.311 174.900 0.285 0.000 1.150 159 G CA 0.178 45.521 45.100 0.404 0.000 0.959 159 G HN 0.590 nan 8.290 nan 0.000 0.556 160 D N 0.573 121.082 120.400 0.182 0.000 2.402 160 D HA 0.243 4.883 4.640 0.001 0.000 0.216 160 D C -0.085 176.023 176.300 -0.321 0.000 1.128 160 D CA 0.038 53.967 54.000 -0.118 0.000 0.833 160 D CB 0.084 40.723 40.800 -0.268 0.000 0.971 160 D HN 0.309 nan 8.370 nan 0.000 0.503 161 W N 1.465 122.792 121.300 0.046 0.000 2.417 161 W HA 0.396 5.056 4.660 0.001 0.000 0.317 161 W C 0.606 176.917 176.519 -0.348 0.000 1.121 161 W CA -0.820 56.438 57.345 -0.145 0.000 1.208 161 W CB 0.791 30.223 29.460 -0.046 0.000 1.253 161 W HN -0.439 nan 8.180 nan 0.000 0.533 162 R N 2.509 122.756 120.500 -0.422 0.000 2.349 162 R HA 0.701 5.041 4.340 0.001 0.000 0.299 162 R C -0.969 174.852 176.300 -0.798 0.000 1.027 162 R CA -0.433 55.401 56.100 -0.443 0.000 0.958 162 R CB 0.816 30.899 30.300 -0.362 0.000 1.047 162 R HN 0.320 nan 8.270 nan 0.000 0.468 163 F N 0.232 120.050 119.950 -0.220 0.000 2.706 163 F HA 0.611 5.139 4.527 0.000 0.000 0.328 163 F C -0.048 175.546 175.800 -0.342 0.000 1.123 163 F CA -1.087 56.743 58.000 -0.283 0.000 0.978 163 F CB 1.861 40.432 39.000 -0.715 0.000 1.404 163 F HN 0.133 nan 8.300 nan 0.000 0.497 164 R N 1.192 121.786 120.500 0.156 0.000 2.523 164 R HA 0.415 4.756 4.340 0.001 0.000 0.278 164 R C -1.983 174.596 176.300 0.464 0.000 1.150 164 R CA -0.566 55.713 56.100 0.299 0.000 0.987 164 R CB 2.184 32.493 30.300 0.014 0.000 1.232 164 R HN 0.536 nan 8.270 nan 0.000 0.424 165 L N 2.636 124.225 121.223 0.610 0.000 2.282 165 L HA 0.465 4.805 4.340 0.001 0.000 0.288 165 L C -0.504 176.595 176.870 0.382 0.000 1.033 165 L CA -0.308 54.807 54.840 0.459 0.000 0.807 165 L CB 1.561 43.892 42.059 0.454 0.000 1.209 165 L HN 0.699 nan 8.230 nan 0.000 0.423 166 E N 4.804 125.210 120.200 0.342 0.000 2.222 166 E HA 0.340 4.691 4.350 0.001 0.000 0.267 166 E C -1.096 175.523 176.600 0.031 0.000 0.884 166 E CA -0.823 55.690 56.400 0.189 0.000 0.764 166 E CB 1.667 31.491 29.700 0.205 0.000 1.169 166 E HN 0.410 nan 8.360 nan 0.000 0.413 167 R N 4.382 124.756 120.500 -0.210 0.000 2.288 167 R HA 0.392 4.732 4.340 0.001 0.000 0.326 167 R C -0.571 175.469 176.300 -0.434 0.000 0.959 167 R CA -0.284 55.417 56.100 -0.665 0.000 0.834 167 R CB 0.722 30.450 30.300 -0.954 0.000 1.157 167 R HN 0.663 nan 8.270 nan 0.000 0.470 168 R N 0.734 120.986 120.500 -0.412 0.000 2.981 168 R HA 0.517 4.857 4.340 0.001 0.000 0.228 168 R C -0.486 175.649 176.300 -0.274 0.000 1.421 168 R CA -0.795 55.150 56.100 -0.260 0.000 1.073 168 R CB 1.564 31.766 30.300 -0.164 0.000 1.568 168 R HN 0.414 nan 8.270 nan 0.000 0.514 169 T N -0.095 114.351 114.554 -0.180 0.000 2.812 169 T HA 0.463 4.813 4.350 0.001 0.000 0.282 169 T C 0.032 174.667 174.700 -0.108 0.000 0.990 169 T CA -0.897 61.113 62.100 -0.150 0.000 0.960 169 T CB 1.895 70.693 68.868 -0.116 0.000 0.948 169 T HN 0.710 nan 8.240 nan 0.000 0.438 170 G N 0.847 109.589 108.800 -0.098 0.000 2.736 170 G HA2 0.544 4.505 3.960 0.001 0.000 0.229 170 G HA3 0.544 4.505 3.960 0.001 0.000 0.229 170 G C -0.403 174.468 174.900 -0.049 0.000 1.380 170 G CA -0.749 44.312 45.100 -0.066 0.000 1.040 170 G HN 0.805 nan 8.290 nan 0.000 0.568 171 E N -0.678 119.501 120.200 -0.034 0.000 2.415 171 E HA 0.167 4.517 4.350 0.001 0.000 0.262 171 E C 0.486 177.071 176.600 -0.026 0.000 1.038 171 E CA -0.006 56.379 56.400 -0.026 0.000 0.921 171 E CB 0.063 29.753 29.700 -0.017 0.000 0.950 171 E HN 0.400 nan 8.360 nan 0.000 0.438 172 L N 2.881 124.090 121.223 -0.023 0.000 4.759 172 L HA -0.293 4.047 4.340 0.001 0.000 0.419 172 L C 0.935 177.790 176.870 -0.026 0.000 1.093 172 L CA 0.339 55.167 54.840 -0.020 0.000 1.037 172 L CB -2.245 39.807 42.059 -0.013 0.000 2.095 172 L HN 0.972 nan 8.230 nan 0.000 0.739 173 G N 0.303 109.081 108.800 -0.037 0.000 2.198 173 G HA2 -0.269 3.692 3.960 0.001 0.000 0.257 173 G HA3 -0.269 3.692 3.960 0.001 0.000 0.257 173 G C 0.298 175.166 174.900 -0.055 0.000 1.042 173 G CA 0.725 45.797 45.100 -0.047 0.000 0.791 173 G HN 0.803 nan 8.290 nan 0.000 0.502 174 T N -2.044 112.476 114.554 -0.057 0.000 2.918 174 T HA 0.570 4.921 4.350 0.001 0.000 0.283 174 T C -0.153 174.482 174.700 -0.109 0.000 1.001 174 T CA -0.637 61.427 62.100 -0.060 0.000 1.041 174 T CB 2.137 70.982 68.868 -0.039 0.000 1.028 174 T HN 0.028 nan 8.240 nan 0.000 0.511 175 D N 0.998 121.325 120.400 -0.122 0.000 2.390 175 D HA 0.354 4.994 4.640 0.001 0.000 0.249 175 D C -0.649 175.493 176.300 -0.263 0.000 1.144 175 D CA -0.136 53.712 54.000 -0.253 0.000 0.880 175 D CB 0.922 41.606 40.800 -0.193 0.000 1.182 175 D HN 0.456 nan 8.370 nan 0.000 0.451 176 L N 4.678 125.663 121.223 -0.396 0.000 2.427 176 L HA 0.376 4.717 4.340 0.001 0.000 0.264 176 L C -1.716 174.915 176.870 -0.398 0.000 0.989 176 L CA -0.631 54.041 54.840 -0.281 0.000 0.865 176 L CB 0.672 42.631 42.059 -0.167 0.000 1.209 176 L HN 0.286 nan 8.230 nan 0.000 0.430 177 W N 4.528 125.552 121.300 -0.460 0.000 2.313 177 W HA 0.675 5.335 4.660 0.000 0.000 0.328 177 W C -0.423 175.937 176.519 -0.265 0.000 1.197 177 W CA -0.491 56.555 57.345 -0.497 0.000 1.235 177 W CB 1.445 30.238 29.460 -1.112 0.000 1.158 177 W HN 0.227 nan 8.180 nan 0.000 0.578 178 V N 4.483 124.474 119.914 0.127 0.000 2.524 178 V HA 0.277 4.397 4.120 0.001 0.000 0.297 178 V C -0.871 175.206 176.094 -0.028 0.000 1.035 178 V CA -1.028 61.284 62.300 0.019 0.000 0.867 178 V CB 1.126 32.885 31.823 -0.106 0.000 1.004 178 V HN 0.370 nan 8.190 nan 0.000 0.426 179 L N 5.018 126.168 121.223 -0.121 0.000 2.292 179 L HA 0.584 4.924 4.340 0.001 0.000 0.284 179 L C -0.239 176.431 176.870 -0.334 0.000 1.065 179 L CA 0.346 55.054 54.840 -0.219 0.000 0.806 179 L CB 0.585 42.346 42.059 -0.496 0.000 1.175 179 L HN 0.611 nan 8.230 nan 0.000 0.431 180 H N 4.511 123.626 119.070 0.074 0.000 2.466 180 H HA 0.387 4.943 4.556 0.001 0.000 0.338 180 H C -0.915 174.623 175.328 0.350 0.000 1.091 180 H CA -0.556 55.620 56.048 0.213 0.000 1.207 180 H CB 1.728 31.659 29.762 0.282 0.000 1.466 180 H HN 0.672 nan 8.280 nan 0.000 0.493 181 Q N 2.080 122.028 119.800 0.247 0.000 2.387 181 Q HA 0.433 4.773 4.340 0.001 0.000 0.273 181 Q C -1.435 174.341 176.000 -0.373 0.000 1.089 181 Q CA -0.957 54.765 55.803 -0.136 0.000 0.824 181 Q CB 2.351 31.004 28.738 -0.142 0.000 1.367 181 Q HN 0.372 nan 8.270 nan 0.000 0.443 182 F N 0.990 120.364 119.950 -0.960 0.000 2.410 182 F HA 0.764 5.292 4.527 0.000 0.000 0.349 182 F C 0.073 175.576 175.800 -0.496 0.000 1.117 182 F CA 0.356 57.723 58.000 -1.055 0.000 1.104 182 F CB 1.420 39.558 39.000 -1.436 0.000 1.122 182 F HN 0.832 nan 8.300 nan 0.000 0.483 183 G N 5.013 113.253 108.800 -0.932 0.000 2.731 183 G HA2 0.186 4.147 3.960 0.001 0.000 0.309 183 G HA3 0.186 4.147 3.960 0.001 0.000 0.309 183 G C 0.091 174.694 174.900 -0.495 0.000 1.273 183 G CA -0.849 43.951 45.100 -0.501 0.000 0.798 183 G HN 0.480 nan 8.290 nan 0.000 0.509 184 R N -0.390 119.976 120.500 -0.224 0.000 2.228 184 R HA -0.143 4.197 4.340 0.001 0.000 0.264 184 R C 0.414 176.604 176.300 -0.184 0.000 1.179 184 R CA 1.763 57.769 56.100 -0.157 0.000 0.998 184 R CB 0.048 30.310 30.300 -0.063 0.000 0.885 184 R HN 0.423 nan 8.270 nan 0.000 0.466 185 D N -0.503 119.767 120.400 -0.217 0.000 2.593 185 D HA 0.178 4.818 4.640 0.001 0.000 0.241 185 D C 0.546 176.707 176.300 -0.232 0.000 1.257 185 D CA 0.605 54.505 54.000 -0.166 0.000 0.828 185 D CB 0.476 41.225 40.800 -0.084 0.000 1.049 185 D HN 0.329 nan 8.370 nan 0.000 0.490 186 G N 0.458 108.956 108.800 -0.503 0.000 2.584 186 G HA2 -0.287 3.673 3.960 0.001 0.000 0.229 186 G HA3 -0.287 3.673 3.960 0.001 0.000 0.229 186 G C -0.303 174.246 174.900 -0.586 0.000 1.320 186 G CA -0.443 44.281 45.100 -0.627 0.000 0.891 186 G HN 0.252 nan 8.290 nan 0.000 0.573 187 W N -0.988 120.263 121.300 -0.081 0.000 2.112 187 W HA 0.521 5.182 4.660 0.000 0.000 0.349 187 W C 0.812 177.334 176.519 0.005 0.000 1.289 187 W CA 1.093 58.474 57.345 0.060 0.000 1.256 187 W CB 0.795 30.339 29.460 0.141 0.000 1.148 187 W HN 0.850 nan 8.180 nan 0.000 0.590 188 V N 1.484 121.625 119.914 0.378 0.000 3.234 188 V HA 0.116 4.237 4.120 0.001 0.000 0.280 188 V C -1.704 174.557 176.094 0.278 0.000 1.580 188 V CA -1.097 61.351 62.300 0.247 0.000 1.032 188 V CB 2.010 33.879 31.823 0.077 0.000 1.203 188 V HN 0.545 nan 8.190 nan 0.000 0.459 189 D N 4.142 124.638 120.400 0.161 0.000 2.316 189 D HA 0.374 5.014 4.640 0.001 0.000 0.245 189 D C 0.738 176.965 176.300 -0.120 0.000 1.171 189 D CA -0.425 53.524 54.000 -0.085 0.000 0.856 189 D CB 1.265 42.011 40.800 -0.091 0.000 1.090 189 D HN 0.584 nan 8.370 nan 0.000 0.476 190 R N 2.076 122.416 120.500 -0.267 0.000 2.060 190 R HA -0.045 4.295 4.340 0.001 0.000 0.225 190 R C -0.193 175.976 176.300 -0.218 0.000 1.155 190 R CA 1.119 57.012 56.100 -0.346 0.000 0.930 190 R CB 0.017 29.858 30.300 -0.765 0.000 0.829 190 R HN 0.713 nan 8.270 nan 0.000 0.433 191 Y N -2.337 117.886 120.300 -0.128 0.000 2.744 191 Y HA 0.514 5.065 4.550 0.001 0.000 0.330 191 Y C -1.066 174.860 175.900 0.043 0.000 1.263 191 Y CA -1.298 56.778 58.100 -0.040 0.000 1.065 191 Y CB 0.726 39.156 38.460 -0.050 0.000 1.306 191 Y HN 0.085 nan 8.280 nan 0.000 0.459 192 T N -0.374 114.457 114.554 0.460 0.000 2.906 192 T HA 0.842 5.192 4.350 0.001 0.000 0.295 192 T C -1.271 173.690 174.700 0.434 0.000 1.061 192 T CA -0.578 61.738 62.100 0.361 0.000 1.000 192 T CB 2.024 70.979 68.868 0.144 0.000 1.103 192 T HN 1.261 nan 8.240 nan 0.000 0.486 193 F N -1.208 118.868 119.950 0.211 0.000 2.668 193 F HA 0.787 5.314 4.527 0.000 0.000 0.309 193 F C -0.351 175.544 175.800 0.158 0.000 1.117 193 F CA -0.940 57.132 58.000 0.121 0.000 0.951 193 F CB 1.023 40.051 39.000 0.046 0.000 1.323 193 F HN 0.909 nan 8.300 nan 0.000 0.451 194 T N -2.527 112.142 114.554 0.192 0.000 2.922 194 T HA 0.522 4.872 4.350 0.001 0.000 0.281 194 T C 0.450 175.131 174.700 -0.031 0.000 1.005 194 T CA 0.006 62.146 62.100 0.068 0.000 0.982 194 T CB 1.283 70.176 68.868 0.043 0.000 1.158 194 T HN 1.022 nan 8.240 nan 0.000 0.566 195 T N -1.911 112.584 114.554 -0.098 0.000 3.223 195 T HA 0.542 4.893 4.350 0.001 0.000 0.259 195 T C 0.733 175.374 174.700 -0.100 0.000 1.015 195 T CA -0.309 61.571 62.100 -0.368 0.000 0.908 195 T CB -0.662 68.183 68.868 -0.039 0.000 1.054 195 T HN 0.959 nan 8.240 nan 0.000 0.567 196 A N 2.857 125.675 122.820 -0.002 0.000 2.524 196 A HA 0.488 4.809 4.320 0.001 0.000 0.250 196 A C -2.381 175.314 177.584 0.184 0.000 1.078 196 A CA -1.263 50.832 52.037 0.098 0.000 0.761 196 A CB -0.249 18.801 19.000 0.083 0.000 1.012 196 A HN 0.260 nan 8.150 nan 0.000 0.500 197 P HA 0.091 nan 4.420 nan 0.000 0.263 197 P C -0.478 176.658 177.300 -0.273 0.000 1.195 197 P CA 0.483 63.556 63.100 -0.046 0.000 0.762 197 P CB 0.494 32.207 31.700 0.021 0.000 0.799 198 Q N 2.461 121.991 119.800 -0.450 0.000 2.377 198 Q HA 0.483 4.823 4.340 0.001 0.000 0.271 198 Q C -0.762 174.741 176.000 -0.827 0.000 1.077 198 Q CA -0.487 55.069 55.803 -0.412 0.000 0.820 198 Q CB 2.025 30.774 28.738 0.018 0.000 1.347 198 Q HN 0.421 nan 8.270 nan 0.000 0.444 199 Y N -0.794 119.370 120.300 -0.228 0.000 2.665 199 Y HA 0.377 4.927 4.550 0.000 0.000 0.336 199 Y C 1.468 176.970 175.900 -0.664 0.000 1.085 199 Y CA -0.974 56.815 58.100 -0.518 0.000 1.096 199 Y CB 0.962 39.123 38.460 -0.498 0.000 1.301 199 Y HN 0.435 nan 8.280 nan 0.000 0.493 200 R N 0.188 120.306 120.500 -0.636 0.000 2.117 200 R HA -0.160 4.181 4.340 0.001 0.000 0.243 200 R C 1.498 177.725 176.300 -0.121 0.000 1.143 200 R CA 1.962 57.848 56.100 -0.356 0.000 0.968 200 R CB -0.297 29.804 30.300 -0.332 0.000 0.863 200 R HN 0.591 nan 8.270 nan 0.000 0.444 201 I N 1.138 121.620 120.570 -0.147 0.000 2.286 201 I HA -0.232 3.938 4.170 0.001 0.000 0.248 201 I C 1.492 177.615 176.117 0.011 0.000 1.115 201 I CA 1.427 62.684 61.300 -0.072 0.000 1.392 201 I CB -1.138 36.794 38.000 -0.113 0.000 1.065 201 I HN 0.152 nan 8.210 nan 0.000 0.418 202 D N 0.864 121.288 120.400 0.039 0.000 2.178 202 D HA -0.154 4.486 4.640 0.001 0.000 0.202 202 D C 2.153 178.642 176.300 0.314 0.000 0.974 202 D CA 1.094 55.182 54.000 0.146 0.000 0.841 202 D CB -0.196 40.697 40.800 0.156 0.000 0.953 202 D HN 0.225 nan 8.370 nan 0.000 0.478 203 F N 1.558 121.554 119.950 0.078 0.000 2.259 203 F HA -0.014 4.513 4.527 0.000 0.000 0.298 203 F C 2.427 178.049 175.800 -0.297 0.000 1.088 203 F CA 0.228 58.235 58.000 0.011 0.000 1.358 203 F CB -0.721 38.426 39.000 0.244 0.000 1.040 203 F HN -0.006 nan 8.300 nan 0.000 0.505 204 E N 0.278 120.525 120.200 0.078 0.000 2.110 204 E HA -0.140 4.211 4.350 0.001 0.000 0.193 204 E C 2.316 178.908 176.600 -0.013 0.000 0.988 204 E CA 1.098 57.497 56.400 -0.002 0.000 0.804 204 E CB 0.080 29.792 29.700 0.020 0.000 0.745 204 E HN 0.155 nan 8.360 nan 0.000 0.458 205 V N 0.442 120.367 119.914 0.018 0.000 2.261 205 V HA -0.210 3.910 4.120 0.001 0.000 0.246 205 V C 2.464 178.594 176.094 0.061 0.000 1.047 205 V CA 1.990 64.327 62.300 0.062 0.000 1.015 205 V CB -1.068 30.793 31.823 0.062 0.000 0.642 205 V HN 0.446 nan 8.190 nan 0.000 0.446 206 G N -0.161 108.621 108.800 -0.028 0.000 2.440 206 G HA2 -0.376 3.584 3.960 0.001 0.000 0.218 206 G HA3 -0.376 3.584 3.960 0.001 0.000 0.218 206 G C 1.446 176.217 174.900 -0.216 0.000 1.154 206 G CA 1.373 46.456 45.100 -0.029 0.000 0.767 206 G HN 0.566 nan 8.290 nan 0.000 0.552 207 N N -0.124 118.175 118.700 -0.669 0.000 2.216 207 N HA -0.116 4.624 4.740 0.001 0.000 0.183 207 N C 1.916 177.430 175.510 0.007 0.000 1.017 207 N CA 1.384 54.198 53.050 -0.393 0.000 0.861 207 N CB -0.375 37.898 38.487 -0.358 0.000 0.986 207 N HN 0.485 nan 8.380 nan 0.000 0.428 208 H N -1.409 117.649 119.070 -0.021 0.000 2.457 208 H HA -0.023 4.534 4.556 0.000 0.000 0.294 208 H C 1.604 176.976 175.328 0.072 0.000 1.064 208 H CA 1.469 57.540 56.048 0.038 0.000 1.330 208 H CB -0.305 29.478 29.762 0.035 0.000 1.395 208 H HN 0.327 nan 8.280 nan 0.000 0.541 209 F N -0.338 119.567 119.950 -0.075 0.000 2.094 209 F HA -0.059 4.469 4.527 0.000 0.000 0.291 209 F C 2.245 177.987 175.800 -0.098 0.000 1.109 209 F CA 1.166 59.112 58.000 -0.090 0.000 1.221 209 F CB -0.769 38.224 39.000 -0.011 0.000 1.014 209 F HN 0.002 nan 8.300 nan 0.000 0.473 210 V N 0.605 120.603 119.914 0.140 0.000 2.324 210 V HA -0.347 3.774 4.120 0.001 0.000 0.250 210 V C 2.574 178.636 176.094 -0.053 0.000 1.060 210 V CA 2.404 64.701 62.300 -0.005 0.000 1.042 210 V CB -1.088 30.709 31.823 -0.042 0.000 0.650 210 V HN 0.633 nan 8.190 nan 0.000 0.450 211 S N -0.605 115.097 115.700 0.004 0.000 2.439 211 S HA -0.073 4.397 4.470 0.001 0.000 0.224 211 S C 1.688 176.238 174.600 -0.084 0.000 1.029 211 S CA 0.979 59.219 58.200 0.067 0.000 0.946 211 S CB -0.053 63.261 63.200 0.190 0.000 0.797 211 S HN 0.701 nan 8.310 nan 0.000 0.504 212 T N -1.173 113.228 114.554 -0.256 0.000 3.084 212 T HA 0.370 4.720 4.350 0.001 0.000 0.270 212 T C 0.288 174.790 174.700 -0.330 0.000 1.008 212 T CA -0.120 61.804 62.100 -0.294 0.000 0.900 212 T CB 0.215 68.838 68.868 -0.408 0.000 1.084 212 T HN 0.236 nan 8.240 nan 0.000 0.538 213 S N 1.421 116.858 115.700 -0.438 0.000 2.541 213 S HA 0.514 4.985 4.470 0.001 0.000 0.283 213 S C -1.916 172.484 174.600 -0.333 0.000 1.196 213 S CA -1.555 56.354 58.200 -0.485 0.000 1.062 213 S CB 1.573 64.156 63.200 -1.028 0.000 1.009 213 S HN -0.024 nan 8.310 nan 0.000 0.502 214 P HA 0.050 nan 4.420 nan 0.000 0.216 214 P C 1.276 178.503 177.300 -0.122 0.000 1.153 214 P CA 0.621 63.648 63.100 -0.123 0.000 0.844 214 P CB 0.153 31.810 31.700 -0.071 0.000 0.787 215 R N -0.163 120.251 120.500 -0.142 0.000 2.316 215 R HA -0.018 4.322 4.340 0.001 0.000 0.232 215 R C 1.036 177.284 176.300 -0.086 0.000 1.137 215 R CA 0.725 56.786 56.100 -0.066 0.000 1.012 215 R CB -1.254 29.070 30.300 0.040 0.000 0.859 215 R HN 0.214 nan 8.270 nan 0.000 0.474 216 S N 0.671 116.238 115.700 -0.221 0.000 2.480 216 S HA 0.292 4.762 4.470 0.001 0.000 0.286 216 S C -1.900 172.657 174.600 -0.071 0.000 1.180 216 S CA -1.723 56.373 58.200 -0.173 0.000 1.075 216 S CB 1.768 64.769 63.200 -0.332 0.000 0.996 216 S HN -0.137 nan 8.310 nan 0.000 0.487 217 P HA 0.060 nan 4.420 nan 0.000 0.222 217 P C 0.947 178.315 177.300 0.114 0.000 1.153 217 P CA 0.464 63.573 63.100 0.016 0.000 0.798 217 P CB 0.018 31.706 31.700 -0.020 0.000 0.796 218 F N 0.664 120.534 119.950 -0.133 0.000 2.307 218 F HA -0.135 4.393 4.527 0.001 0.000 0.301 218 F C 2.039 177.800 175.800 -0.064 0.000 1.076 218 F CA 1.610 59.551 58.000 -0.098 0.000 1.383 218 F CB -1.551 37.383 39.000 -0.110 0.000 1.055 218 F HN 0.038 nan 8.300 nan 0.000 0.526 219 T N -4.308 110.300 114.554 0.089 0.000 3.081 219 T HA -0.022 4.328 4.350 0.001 0.000 0.255 219 T C 1.793 176.482 174.700 -0.019 0.000 1.113 219 T CA 0.889 62.994 62.100 0.009 0.000 1.082 219 T CB -0.741 68.108 68.868 -0.033 0.000 0.939 219 T HN 0.314 nan 8.240 nan 0.000 0.506 220 T N 1.388 115.937 114.554 -0.009 0.000 2.975 220 T HA 0.138 4.488 4.350 0.001 0.000 0.220 220 T C 1.148 175.808 174.700 -0.065 0.000 1.011 220 T CA -0.241 61.859 62.100 0.001 0.000 1.880 220 T CB -0.291 68.596 68.868 0.032 0.000 1.348 220 T HN 0.560 nan 8.240 nan 0.000 0.415 221 R N 2.046 122.490 120.500 -0.094 0.000 2.607 221 R HA 0.519 4.860 4.340 0.001 0.000 0.261 221 R C -3.110 172.913 176.300 -0.462 0.000 1.051 221 R CA -2.148 53.735 56.100 -0.362 0.000 1.110 221 R CB -0.670 29.564 30.300 -0.110 0.000 1.158 221 R HN 0.189 nan 8.270 nan 0.000 0.543 222 P HA 0.024 nan 4.420 nan 0.000 0.265 222 P C -1.293 175.867 177.300 -0.234 0.000 1.193 222 P CA 0.339 63.118 63.100 -0.535 0.000 0.765 222 P CB 0.101 31.393 31.700 -0.681 0.000 0.823 223 F N 4.681 124.416 119.950 -0.359 0.000 2.828 223 F HA 0.424 4.951 4.527 0.001 0.000 0.355 223 F C -1.615 174.064 175.800 -0.201 0.000 1.200 223 F CA -0.576 57.271 58.000 -0.255 0.000 1.062 223 F CB 0.649 39.516 39.000 -0.223 0.000 1.351 223 F HN 0.025 nan 8.300 nan 0.000 0.504 224 L N 5.396 126.184 121.223 -0.724 0.000 2.362 224 L HA 0.656 4.996 4.340 0.001 0.000 0.271 224 L C -0.865 175.643 176.870 -0.603 0.000 1.002 224 L CA -0.782 53.663 54.840 -0.658 0.000 0.818 224 L CB 2.242 43.621 42.059 -1.135 0.000 1.298 224 L HN 0.502 nan 8.230 nan 0.000 0.420 225 Q N 1.848 121.573 119.800 -0.124 0.000 2.397 225 Q HA 0.689 5.030 4.340 0.001 0.000 0.275 225 Q C -1.275 174.953 176.000 0.381 0.000 1.090 225 Q CA -1.092 54.754 55.803 0.071 0.000 0.809 225 Q CB 3.510 32.138 28.738 -0.184 0.000 1.362 225 Q HN 0.325 nan 8.270 nan 0.000 0.431 226 R N 1.404 122.147 120.500 0.405 0.000 2.538 226 R HA 0.493 4.833 4.340 0.001 0.000 0.292 226 R C -2.306 174.086 176.300 0.154 0.000 1.008 226 R CA -0.421 55.813 56.100 0.223 0.000 0.896 226 R CB 0.995 31.343 30.300 0.080 0.000 1.187 226 R HN 0.560 nan 8.270 nan 0.000 0.440 227 F N 4.817 124.651 119.950 -0.193 0.000 2.467 227 F HA 0.535 5.062 4.527 0.001 0.000 0.336 227 F C -0.753 174.800 175.800 -0.412 0.000 1.123 227 F CA -0.427 57.420 58.000 -0.256 0.000 0.964 227 F CB 0.950 39.796 39.000 -0.258 0.000 1.136 227 F HN 0.568 nan 8.300 nan 0.000 0.447 228 H N 2.145 120.776 119.070 -0.732 0.000 2.710 228 H HA 0.237 4.793 4.556 0.001 0.000 0.361 228 H C 0.917 175.760 175.328 -0.808 0.000 1.175 228 H CA 0.144 55.847 56.048 -0.576 0.000 1.206 228 H CB 1.952 31.564 29.762 -0.249 0.000 1.750 228 H HN 0.581 nan 8.280 nan 0.000 0.553 229 S N 0.043 115.578 115.700 -0.274 0.000 2.423 229 S HA -0.162 4.308 4.470 0.001 0.000 0.231 229 S C 0.929 175.626 174.600 0.163 0.000 1.014 229 S CA 1.653 59.798 58.200 -0.091 0.000 0.965 229 S CB -0.064 63.169 63.200 0.056 0.000 0.785 229 S HN 0.735 nan 8.310 nan 0.000 0.495 230 D N 1.011 121.461 120.400 0.084 0.000 2.433 230 D HA 0.135 4.775 4.640 0.001 0.000 0.211 230 D C 0.689 177.048 176.300 0.098 0.000 1.114 230 D CA -0.311 53.721 54.000 0.053 0.000 0.837 230 D CB -0.049 40.741 40.800 -0.017 0.000 0.984 230 D HN 0.750 nan 8.370 nan 0.000 0.505 231 R N -1.408 119.219 120.500 0.211 0.000 2.716 231 R HA 0.482 4.823 4.340 0.001 0.000 0.271 231 R C -1.623 174.824 176.300 0.244 0.000 1.028 231 R CA -0.926 55.304 56.100 0.216 0.000 0.883 231 R CB 1.134 31.415 30.300 -0.032 0.000 1.250 231 R HN 0.049 nan 8.270 nan 0.000 0.465 232 H N 1.485 120.624 119.070 0.115 0.000 2.744 232 H HA 0.327 4.883 4.556 0.000 0.000 0.339 232 H C -1.088 174.213 175.328 -0.046 0.000 1.004 232 H CA -0.810 55.297 56.048 0.099 0.000 1.257 232 H CB 1.253 31.163 29.762 0.246 0.000 1.552 232 H HN 0.597 nan 8.280 nan 0.000 0.522 233 H N 3.699 122.770 119.070 0.001 0.000 2.463 233 H HA 0.379 4.935 4.556 0.000 0.000 0.332 233 H C -0.544 174.698 175.328 -0.143 0.000 1.127 233 H CA -0.576 55.409 56.048 -0.105 0.000 1.238 233 H CB 2.208 31.838 29.762 -0.219 0.000 1.478 233 H HN 0.282 nan 8.280 nan 0.000 0.499 234 V N 3.910 123.859 119.914 0.060 0.000 2.777 234 V HA 0.102 4.223 4.120 0.001 0.000 0.306 234 V C -0.848 175.237 176.094 -0.014 0.000 1.112 234 V CA -0.753 61.486 62.300 -0.103 0.000 0.917 234 V CB 2.719 34.348 31.823 -0.322 0.000 1.018 234 V HN 0.402 nan 8.190 nan 0.000 0.426 235 L N 3.789 124.855 121.223 -0.262 0.000 2.316 235 L HA 0.717 5.057 4.340 0.001 0.000 0.280 235 L C -0.715 175.994 176.870 -0.269 0.000 1.006 235 L CA 0.201 54.895 54.840 -0.243 0.000 0.836 235 L CB 1.302 43.082 42.059 -0.465 0.000 1.221 235 L HN 0.714 nan 8.230 nan 0.000 0.418 236 D N 4.331 124.701 120.400 -0.050 0.000 2.460 236 D HA 0.586 5.226 4.640 0.001 0.000 0.268 236 D C 0.709 177.080 176.300 0.119 0.000 1.153 236 D CA 0.874 54.950 54.000 0.128 0.000 0.929 236 D CB 0.473 41.406 40.800 0.221 0.000 1.015 236 D HN 0.862 nan 8.370 nan 0.000 0.502 237 G N 2.375 111.219 108.800 0.073 0.000 2.728 237 G HA2 -0.263 3.698 3.960 0.001 0.000 0.269 237 G HA3 -0.263 3.698 3.960 0.001 0.000 0.269 237 G C 0.499 175.551 174.900 0.253 0.000 1.334 237 G CA 0.156 45.374 45.100 0.198 0.000 0.974 237 G HN 0.452 nan 8.290 nan 0.000 0.550 238 L N 1.820 123.187 121.223 0.240 0.000 2.910 238 L HA 0.346 4.686 4.340 0.001 0.000 0.252 238 L C 0.285 177.221 176.870 0.111 0.000 1.195 238 L CA 0.236 55.182 54.840 0.178 0.000 1.003 238 L CB 0.804 42.951 42.059 0.146 0.000 1.328 238 L HN 0.377 nan 8.230 nan 0.000 0.540 239 T N 1.706 116.320 114.554 0.099 0.000 2.743 239 T HA 0.395 4.745 4.350 0.001 0.000 0.292 239 T C -0.538 174.202 174.700 0.067 0.000 0.972 239 T CA -0.228 61.918 62.100 0.076 0.000 0.967 239 T CB 2.036 70.949 68.868 0.074 0.000 0.926 239 T HN -0.104 nan 8.240 nan 0.000 0.459 240 L N 5.976 127.242 121.223 0.071 0.000 2.272 240 L HA 0.646 4.986 4.340 0.001 0.000 0.289 240 L C -1.034 175.881 176.870 0.076 0.000 1.032 240 L CA -0.493 54.400 54.840 0.089 0.000 0.810 240 L CB 0.278 42.396 42.059 0.099 0.000 1.205 240 L HN 0.586 nan 8.230 nan 0.000 0.422 241 I N 3.665 124.278 120.570 0.072 0.000 2.530 241 I HA 0.525 4.695 4.170 0.001 0.000 0.297 241 I C -0.365 175.791 176.117 0.066 0.000 1.011 241 I CA -0.519 60.809 61.300 0.048 0.000 1.107 241 I CB 2.160 40.163 38.000 0.005 0.000 1.285 241 I HN 0.459 nan 8.210 nan 0.000 0.436 242 T N 4.000 118.593 114.554 0.065 0.000 2.881 242 T HA 0.344 4.694 4.350 0.001 0.000 0.291 242 T C -0.765 173.953 174.700 0.031 0.000 0.990 242 T CA -0.587 61.546 62.100 0.054 0.000 0.976 242 T CB 1.747 70.684 68.868 0.114 0.000 0.970 242 T HN 0.585 nan 8.240 nan 0.000 0.438 243 E N 2.227 122.463 120.200 0.061 0.000 2.244 243 E HA 0.608 4.958 4.350 0.001 0.000 0.266 243 E C -0.693 176.025 176.600 0.197 0.000 0.914 243 E CA -0.891 55.593 56.400 0.139 0.000 0.794 243 E CB 1.537 31.377 29.700 0.233 0.000 1.210 243 E HN 0.445 nan 8.360 nan 0.000 0.414 244 R N 2.371 122.919 120.500 0.081 0.000 2.854 244 R HA 0.295 4.636 4.340 0.001 0.000 0.271 244 R C -2.016 174.067 176.300 -0.362 0.000 0.996 244 R CA -1.926 54.121 56.100 -0.089 0.000 0.961 244 R CB 1.224 31.462 30.300 -0.103 0.000 1.182 244 R HN 0.308 nan 8.270 nan 0.000 0.479 245 P HA -0.185 nan 4.420 nan 0.000 0.220 245 P C 0.262 177.305 177.300 -0.429 0.000 1.144 245 P CA 1.284 63.763 63.100 -1.034 0.000 0.800 245 P CB 0.114 31.112 31.700 -1.169 0.000 0.772 246 D N -1.971 118.274 120.400 -0.258 0.000 2.319 246 D HA 0.072 4.712 4.640 0.001 0.000 0.230 246 D C 1.500 177.820 176.300 0.033 0.000 1.094 246 D CA 0.497 54.429 54.000 -0.114 0.000 0.856 246 D CB -0.789 39.950 40.800 -0.102 0.000 0.915 246 D HN 0.224 nan 8.370 nan 0.000 0.517 247 G N 0.579 109.384 108.800 0.008 0.000 2.320 247 G HA2 -0.349 3.612 3.960 0.001 0.000 0.242 247 G HA3 -0.349 3.612 3.960 0.001 0.000 0.242 247 G C 0.595 175.470 174.900 -0.042 0.000 1.033 247 G CA 0.573 45.665 45.100 -0.012 0.000 0.620 247 G HN 0.874 nan 8.290 nan 0.000 0.517 248 S N 0.331 116.019 115.700 -0.021 0.000 2.580 248 S HA 0.724 5.194 4.470 0.001 0.000 0.261 248 S C 0.318 174.910 174.600 -0.013 0.000 1.366 248 S CA 1.144 59.332 58.200 -0.020 0.000 0.996 248 S CB 1.765 64.953 63.200 -0.019 0.000 0.902 248 S HN 2.388 nan 8.310 nan 0.000 0.566 249 A N 0.694 123.511 122.820 -0.006 0.000 2.522 249 A HA 0.641 4.962 4.320 0.001 0.000 0.291 249 A C -1.845 175.745 177.584 0.009 0.000 1.039 249 A CA -0.498 51.543 52.037 0.007 0.000 0.643 249 A CB 0.551 19.558 19.000 0.013 0.000 1.310 249 A HN 1.177 nan 8.150 nan 0.000 0.436 250 D N -1.178 119.233 120.400 0.019 0.000 2.596 250 D HA 0.729 5.370 4.640 0.001 0.000 0.234 250 D C -0.440 175.879 176.300 0.031 0.000 1.181 250 D CA -0.240 53.773 54.000 0.022 0.000 0.856 250 D CB 1.303 42.116 40.800 0.021 0.000 1.498 250 D HN 1.216 nan 8.370 nan 0.000 0.446 251 I N -3.188 117.400 120.570 0.030 0.000 3.239 251 I HA 0.839 5.009 4.170 0.001 0.000 0.314 251 I C -1.076 175.062 176.117 0.035 0.000 1.126 251 I CA -1.373 59.949 61.300 0.036 0.000 0.973 251 I CB 2.304 40.324 38.000 0.033 0.000 1.252 251 I HN 0.482 nan 8.210 nan 0.000 0.463 252 R N 1.422 121.947 120.500 0.041 0.000 2.604 252 R HA 0.776 5.116 4.340 0.001 0.000 0.270 252 R C -1.773 174.553 176.300 0.043 0.000 1.052 252 R CA -0.485 55.638 56.100 0.038 0.000 0.902 252 R CB 2.257 32.580 30.300 0.038 0.000 1.233 252 R HN 0.983 nan 8.270 nan 0.000 0.455 253 A N 5.485 128.328 122.820 0.037 0.000 2.294 253 A HA 0.464 4.784 4.320 0.001 0.000 0.316 253 A C -0.582 177.025 177.584 0.039 0.000 1.359 253 A CA -0.563 51.498 52.037 0.040 0.000 0.956 253 A CB 0.102 19.120 19.000 0.031 0.000 1.155 253 A HN 0.606 nan 8.150 nan 0.000 0.544 254 L N 1.848 123.102 121.223 0.052 0.000 2.439 254 L HA 0.565 4.906 4.340 0.001 0.000 0.259 254 L C 1.107 178.004 176.870 0.044 0.000 1.129 254 L CA -0.542 54.329 54.840 0.052 0.000 0.803 254 L CB 1.593 43.695 42.059 0.071 0.000 1.161 254 L HN 0.783 nan 8.230 nan 0.000 0.462 255 T N -2.858 111.717 114.554 0.035 0.000 2.945 255 T HA 0.385 4.736 4.350 0.001 0.000 0.286 255 T C -2.144 172.572 174.700 0.027 0.000 1.025 255 T CA -2.000 60.110 62.100 0.017 0.000 1.039 255 T CB 1.964 70.836 68.868 0.007 0.000 1.068 255 T HN 0.257 nan 8.240 nan 0.000 0.497 256 P HA -0.024 nan 4.420 nan 0.000 0.216 256 P C 1.820 179.142 177.300 0.036 0.000 1.153 256 P CA 1.472 64.582 63.100 0.016 0.000 0.858 256 P CB -0.377 31.294 31.700 -0.050 0.000 0.789 257 G N -0.274 108.536 108.800 0.017 0.000 2.479 257 G HA2 -0.247 3.713 3.960 0.001 0.000 0.220 257 G HA3 -0.247 3.713 3.960 0.001 0.000 0.220 257 G C 1.327 176.245 174.900 0.030 0.000 1.115 257 G CA 0.555 45.668 45.100 0.021 0.000 0.757 257 G HN 0.334 nan 8.290 nan 0.000 0.560 258 E N -0.236 119.986 120.200 0.036 0.000 2.371 258 E HA 0.115 4.465 4.350 0.001 0.000 0.194 258 E C 2.394 179.027 176.600 0.056 0.000 1.012 258 E CA -0.257 56.167 56.400 0.040 0.000 0.860 258 E CB -0.022 29.701 29.700 0.039 0.000 0.811 258 E HN 0.394 nan 8.360 nan 0.000 0.502 259 L N 1.027 122.293 121.223 0.073 0.000 1.990 259 L HA -0.182 4.158 4.340 0.001 0.000 0.213 259 L C -0.554 176.359 176.870 0.073 0.000 1.072 259 L CA 1.644 56.536 54.840 0.087 0.000 0.755 259 L CB -1.574 40.557 42.059 0.120 0.000 0.889 259 L HN 0.094 nan 8.230 nan 0.000 0.432 260 P HA -0.257 nan 4.420 nan 0.000 0.215 260 P C 1.429 178.757 177.300 0.047 0.000 1.163 260 P CA 1.704 64.833 63.100 0.048 0.000 0.894 260 P CB 0.058 31.780 31.700 0.038 0.000 0.791 261 E N -0.636 119.588 120.200 0.040 0.000 2.051 261 E HA -0.148 4.202 4.350 0.001 0.000 0.192 261 E C 1.850 178.470 176.600 0.034 0.000 0.991 261 E CA 1.168 57.585 56.400 0.029 0.000 0.799 261 E CB -0.590 29.121 29.700 0.018 0.000 0.748 261 E HN -0.107 nan 8.360 nan 0.000 0.449 262 V N 1.189 121.135 119.914 0.054 0.000 2.332 262 V HA -0.266 3.854 4.120 0.001 0.000 0.248 262 V C 2.350 178.547 176.094 0.172 0.000 1.055 262 V CA 1.782 64.126 62.300 0.074 0.000 1.038 262 V CB -0.389 31.506 31.823 0.120 0.000 0.651 262 V HN 0.379 nan 8.190 nan 0.000 0.450 263 I N 0.564 121.255 120.570 0.202 0.000 2.493 263 I HA -0.202 3.969 4.170 0.001 0.000 0.254 263 I C 2.311 178.535 176.117 0.177 0.000 1.160 263 I CA 1.815 63.270 61.300 0.258 0.000 1.445 263 I CB -0.395 37.664 38.000 0.099 0.000 1.086 263 I HN 0.453 nan 8.210 nan 0.000 0.433 264 N N 0.852 119.605 118.700 0.089 0.000 2.220 264 N HA -0.145 4.595 4.740 0.001 0.000 0.182 264 N C 1.725 177.246 175.510 0.018 0.000 1.023 264 N CA 1.262 54.342 53.050 0.050 0.000 0.856 264 N CB 0.054 38.559 38.487 0.030 0.000 0.997 264 N HN 0.262 nan 8.380 nan 0.000 0.429 265 E N 0.006 120.197 120.200 -0.014 0.000 2.051 265 E HA -0.028 4.323 4.350 0.001 0.000 0.189 265 E C 1.669 178.183 176.600 -0.143 0.000 0.979 265 E CA 0.706 57.069 56.400 -0.061 0.000 0.803 265 E CB 0.003 29.663 29.700 -0.068 0.000 0.761 265 E HN 0.368 nan 8.360 nan 0.000 0.451 266 L N -0.426 120.640 121.223 -0.261 0.000 2.446 266 L HA 0.074 4.414 4.340 0.001 0.000 0.219 266 L C 1.018 177.369 176.870 -0.866 0.000 1.116 266 L CA 0.641 55.086 54.840 -0.658 0.000 0.844 266 L CB 0.161 41.627 42.059 -0.988 0.000 0.970 266 L HN 0.114 nan 8.230 nan 0.000 0.457 267 F N -1.530 118.392 119.950 -0.047 0.000 2.798 267 F HA 0.177 4.704 4.527 0.001 0.000 0.328 267 F C 0.318 176.113 175.800 -0.008 0.000 1.098 267 F CA -0.940 57.047 58.000 -0.022 0.000 1.172 267 F CB 0.250 39.225 39.000 -0.042 0.000 1.072 267 F HN -0.056 nan 8.300 nan 0.000 0.555 268 D N 1.999 122.458 120.400 0.099 0.000 2.702 268 D HA -0.222 4.419 4.640 0.001 0.000 0.233 268 D C -0.084 176.258 176.300 0.071 0.000 1.164 268 D CA 0.882 54.923 54.000 0.068 0.000 0.638 268 D CB -1.020 39.813 40.800 0.054 0.000 1.041 268 D HN 0.280 nan 8.370 nan 0.000 0.422 269 I N 0.396 121.017 120.570 0.085 0.000 2.433 269 I HA 0.276 4.446 4.170 0.001 0.000 0.292 269 I C 0.364 176.502 176.117 0.034 0.000 1.001 269 I CA -0.646 60.684 61.300 0.049 0.000 1.119 269 I CB 2.114 40.139 38.000 0.041 0.000 1.289 269 I HN -0.194 nan 8.210 nan 0.000 0.438 270 E N 6.674 126.885 120.200 0.018 0.000 2.199 270 E HA 0.668 5.018 4.350 0.001 0.000 0.265 270 E C -1.556 175.048 176.600 0.006 0.000 0.882 270 E CA -0.462 55.947 56.400 0.015 0.000 0.759 270 E CB 1.590 31.300 29.700 0.016 0.000 1.148 270 E HN 0.432 nan 8.360 nan 0.000 0.412 271 L N 4.284 125.511 121.223 0.006 0.000 2.354 271 L HA 0.643 4.983 4.340 0.001 0.000 0.264 271 L C -2.167 174.707 176.870 0.006 0.000 1.008 271 L CA -2.348 52.492 54.840 0.001 0.000 0.819 271 L CB 1.615 43.672 42.059 -0.004 0.000 1.339 271 L HN 0.467 nan 8.230 nan 0.000 0.420 272 P HA 0.132 nan 4.420 nan 0.000 0.273 272 P C 0.618 177.924 177.300 0.011 0.000 1.250 272 P CA -0.265 62.840 63.100 0.008 0.000 0.793 272 P CB 0.736 32.440 31.700 0.006 0.000 1.011 273 G N 1.320 110.127 108.800 0.012 0.000 2.459 273 G HA2 -0.175 3.785 3.960 0.001 0.000 0.217 273 G HA3 -0.175 3.785 3.960 0.001 0.000 0.217 273 G C -0.967 173.944 174.900 0.017 0.000 1.183 273 G CA 0.890 45.999 45.100 0.015 0.000 0.776 273 G HN 0.447 nan 8.290 nan 0.000 0.552 274 P HA -0.100 nan 4.420 nan 0.000 0.217 274 P C 1.134 178.447 177.300 0.021 0.000 1.151 274 P CA 1.555 64.665 63.100 0.016 0.000 0.849 274 P CB 0.044 31.752 31.700 0.012 0.000 0.787 275 D N -1.270 119.141 120.400 0.018 0.000 2.103 275 D HA -0.057 4.584 4.640 0.001 0.000 0.199 275 D C 2.087 178.407 176.300 0.033 0.000 0.978 275 D CA 0.931 54.942 54.000 0.019 0.000 0.829 275 D CB -0.796 40.007 40.800 0.004 0.000 0.981 275 D HN 0.144 nan 8.370 nan 0.000 0.464 276 L N 0.751 121.992 121.223 0.030 0.000 1.989 276 L HA -0.213 4.127 4.340 0.001 0.000 0.211 276 L C 2.152 179.055 176.870 0.056 0.000 1.071 276 L CA 1.317 56.183 54.840 0.043 0.000 0.749 276 L CB -0.529 41.550 42.059 0.034 0.000 0.890 276 L HN -0.070 nan 8.230 nan 0.000 0.431 277 D N 0.077 120.501 120.400 0.041 0.000 2.126 277 D HA -0.231 4.409 4.640 0.001 0.000 0.190 277 D C 2.191 178.523 176.300 0.054 0.000 1.001 277 D CA 1.769 55.792 54.000 0.038 0.000 0.841 277 D CB -0.122 40.694 40.800 0.026 0.000 0.949 277 D HN 0.340 nan 8.370 nan 0.000 0.446 278 A N 0.272 123.127 122.820 0.058 0.000 1.908 278 A HA -0.164 4.156 4.320 0.001 0.000 0.218 278 A C 2.108 179.779 177.584 0.145 0.000 1.181 278 A CA 0.954 53.038 52.037 0.078 0.000 0.627 278 A CB -0.674 18.363 19.000 0.061 0.000 0.818 278 A HN 0.256 nan 8.150 nan 0.000 0.445 279 L N -0.303 121.014 121.223 0.156 0.000 1.976 279 L HA -0.123 4.217 4.340 0.001 0.000 0.209 279 L C 2.508 179.593 176.870 0.359 0.000 1.071 279 L CA 2.642 57.649 54.840 0.278 0.000 0.746 279 L CB -1.704 40.449 42.059 0.156 0.000 0.890 279 L HN 0.382 nan 8.230 nan 0.000 0.432 280 T N -0.676 113.987 114.554 0.183 0.000 2.918 280 T HA -0.147 4.203 4.350 0.001 0.000 0.271 280 T C 1.333 176.035 174.700 0.004 0.000 1.104 280 T CA 1.702 63.861 62.100 0.099 0.000 1.114 280 T CB -0.270 68.631 68.868 0.056 0.000 0.855 280 T HN 0.635 nan 8.240 nan 0.000 0.518 281 T N -1.653 112.908 114.554 0.010 0.000 3.275 281 T HA 0.426 4.777 4.350 0.001 0.000 0.298 281 T C 0.788 175.434 174.700 -0.090 0.000 0.988 281 T CA -0.123 61.936 62.100 -0.069 0.000 0.936 281 T CB 0.223 69.073 68.868 -0.029 0.000 1.159 281 T HN 0.239 nan 8.240 nan 0.000 0.519 282 G N 1.475 110.251 108.800 -0.041 0.000 2.414 282 G HA2 0.332 4.292 3.960 0.001 0.000 0.236 282 G HA3 0.332 4.292 3.960 0.001 0.000 0.236 282 G C 1.079 175.866 174.900 -0.187 0.000 1.293 282 G CA 0.074 45.209 45.100 0.060 0.000 0.869 282 G HN 0.528 nan 8.290 nan 0.000 0.556 283 S N 1.351 117.049 115.700 -0.003 0.000 2.493 283 S HA -0.156 4.315 4.470 0.001 0.000 0.243 283 S C 1.769 176.359 174.600 -0.017 0.000 0.991 283 S CA 1.464 59.644 58.200 -0.034 0.000 0.957 283 S CB -0.459 62.757 63.200 0.025 0.000 0.756 283 S HN 0.889 nan 8.310 nan 0.000 0.521 284 W N 1.834 123.133 121.300 -0.002 0.000 2.363 284 W HA -0.022 4.638 4.660 0.000 0.000 0.296 284 W C 1.367 177.888 176.519 0.003 0.000 1.212 284 W CA 0.221 57.567 57.345 0.001 0.000 1.260 284 W CB -1.205 28.255 29.460 0.000 0.000 1.131 284 W HN 0.287 nan 8.180 nan 0.000 0.530 285 L N 1.247 121.948 121.223 -0.871 0.000 2.127 285 L HA -0.231 4.109 4.340 0.001 0.000 0.211 285 L C 2.775 179.464 176.870 -0.302 0.000 1.089 285 L CA 1.610 55.964 54.840 -0.810 0.000 0.757 285 L CB -0.838 40.649 42.059 -0.953 0.000 0.899 285 L HN -0.113 nan 8.230 nan 0.000 0.434 286 E N 0.226 120.300 120.200 -0.210 0.000 2.265 286 E HA -0.091 4.259 4.350 0.001 0.000 0.196 286 E C 0.926 177.500 176.600 -0.043 0.000 0.996 286 E CA 0.712 57.048 56.400 -0.105 0.000 0.832 286 E CB -0.153 29.502 29.700 -0.075 0.000 0.756 286 E HN 0.415 nan 8.360 nan 0.000 0.491 287 R N 0.000 120.499 120.500 -0.002 0.000 2.786 287 R HA 0.000 4.340 4.340 0.001 0.000 0.208 287 R CA 0.000 56.126 56.100 0.043 0.000 0.921 287 R CB 0.000 30.355 30.300 0.091 0.000 0.687 287 R HN 0.000 nan 8.270 nan 0.000 0.535