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 3hkk_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKDEVALLAA VTLLGVLLQA YFSLQVISAR RAFRVSPPLT TGPPEFERVY DATA SEQUENCE RAQVNCSEYF PLFLATLWVA GIFFHEGAAA LCGLVYLFAR LRYFQGYARS DATA SEQUENCE AQLRLAPLYA SARALWLLVA LAALGLLAHF LPAALRAALL GRLRT 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.332 175.328 0.006 0.000 0.993 1 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 1 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 2 K N 0.905 121.015 120.400 -0.483 0.000 2.504 2 K HA -0.043 4.278 4.320 0.001 0.000 0.195 2 K C -0.034 176.498 176.600 -0.114 0.000 1.036 2 K CA 1.680 57.816 56.287 -0.251 0.000 0.984 2 K CB 0.157 32.489 32.500 -0.281 0.000 0.788 2 K HN 0.433 nan 8.250 nan 0.000 0.488 3 D N 2.365 122.743 120.400 -0.038 0.000 2.219 3 D HA -0.150 4.490 4.640 0.001 0.000 0.205 3 D C 1.408 177.702 176.300 -0.010 0.000 0.970 3 D CA 1.328 55.341 54.000 0.021 0.000 0.851 3 D CB 0.181 41.040 40.800 0.098 0.000 0.943 3 D HN 0.655 nan 8.370 nan 0.000 0.488 4 E N 0.123 120.313 120.200 -0.017 0.000 2.481 4 E HA 0.016 4.366 4.350 0.001 0.000 0.198 4 E C 0.971 177.525 176.600 -0.076 0.000 1.027 4 E CA 0.183 56.552 56.400 -0.052 0.000 0.900 4 E CB 0.519 30.189 29.700 -0.050 0.000 0.993 4 E HN 0.294 nan 8.360 nan 0.000 0.482 5 V N -3.738 116.147 119.914 -0.049 0.000 3.346 5 V HA 0.523 4.643 4.120 0.001 0.000 0.309 5 V C 1.806 177.852 176.094 -0.079 0.000 1.457 5 V CA 0.240 62.501 62.300 -0.066 0.000 1.069 5 V CB 0.617 32.532 31.823 0.154 0.000 0.944 5 V HN 0.203 nan 8.190 nan 0.000 0.449 6 A N 1.083 123.868 122.820 -0.058 0.000 1.929 6 A HA 0.147 4.467 4.320 0.001 0.000 0.216 6 A C 2.036 179.586 177.584 -0.058 0.000 1.176 6 A CA 1.702 53.718 52.037 -0.034 0.000 0.628 6 A CB -0.380 18.605 19.000 -0.025 0.000 0.816 6 A HN 0.527 nan 8.150 nan 0.000 0.444 7 L N -0.453 120.712 121.223 -0.095 0.000 2.017 7 L HA -0.185 4.155 4.340 0.001 0.000 0.208 7 L C 2.558 179.333 176.870 -0.159 0.000 1.073 7 L CA 1.141 55.921 54.840 -0.100 0.000 0.745 7 L CB -0.631 41.369 42.059 -0.098 0.000 0.894 7 L HN 0.386 nan 8.230 nan 0.000 0.432 8 L N -0.286 120.747 121.223 -0.317 0.000 2.012 8 L HA -0.225 4.116 4.340 0.001 0.000 0.210 8 L C 2.910 179.560 176.870 -0.367 0.000 1.073 8 L CA 1.321 55.808 54.840 -0.587 0.000 0.748 8 L CB -0.895 40.420 42.059 -1.239 0.000 0.891 8 L HN 0.253 nan 8.230 nan 0.000 0.431 9 A N 0.060 122.806 122.820 -0.123 0.000 1.940 9 A HA -0.175 4.145 4.320 0.001 0.000 0.219 9 A C 2.535 180.181 177.584 0.103 0.000 1.176 9 A CA 1.843 53.984 52.037 0.174 0.000 0.631 9 A CB -0.640 18.484 19.000 0.206 0.000 0.814 9 A HN 0.431 nan 8.150 nan 0.000 0.446 10 A N -0.674 122.166 122.820 0.034 0.000 1.873 10 A HA 0.027 4.348 4.320 0.001 0.000 0.215 10 A C 2.218 179.845 177.584 0.072 0.000 1.186 10 A CA 1.681 53.745 52.037 0.044 0.000 0.616 10 A CB -0.944 18.066 19.000 0.016 0.000 0.823 10 A HN 0.385 nan 8.150 nan 0.000 0.442 11 V N -0.008 119.940 119.914 0.055 0.000 2.407 11 V HA -0.233 3.888 4.120 0.001 0.000 0.248 11 V C 2.748 178.980 176.094 0.230 0.000 1.055 11 V CA 2.455 64.833 62.300 0.129 0.000 1.049 11 V CB -1.248 30.638 31.823 0.105 0.000 0.662 11 V HN 0.623 nan 8.190 nan 0.000 0.455 12 T N 0.409 115.074 114.554 0.185 0.000 2.652 12 T HA -0.230 4.120 4.350 0.001 0.000 0.267 12 T C 1.896 176.783 174.700 0.312 0.000 1.039 12 T CA 1.949 64.219 62.100 0.283 0.000 1.153 12 T CB -0.390 68.678 68.868 0.332 0.000 0.863 12 T HN 0.292 nan 8.240 nan 0.000 0.428 13 L N 0.840 122.193 121.223 0.217 0.000 2.083 13 L HA 0.024 4.364 4.340 0.001 0.000 0.209 13 L C 2.183 179.144 176.870 0.152 0.000 1.083 13 L CA 1.339 56.281 54.840 0.169 0.000 0.752 13 L CB -0.780 41.346 42.059 0.112 0.000 0.899 13 L HN 0.176 nan 8.230 nan 0.000 0.433 14 L N -0.413 120.900 121.223 0.150 0.000 2.042 14 L HA -0.079 4.261 4.340 0.001 0.000 0.210 14 L C 2.317 179.262 176.870 0.125 0.000 1.076 14 L CA 2.110 57.016 54.840 0.111 0.000 0.749 14 L CB -1.334 40.789 42.059 0.106 0.000 0.893 14 L HN 0.308 nan 8.230 nan 0.000 0.432 15 G N -1.382 107.592 108.800 0.290 0.000 2.418 15 G HA2 -0.187 3.774 3.960 0.001 0.000 0.217 15 G HA3 -0.187 3.774 3.960 0.001 0.000 0.217 15 G C 1.527 176.484 174.900 0.094 0.000 1.158 15 G CA 0.987 46.323 45.100 0.392 0.000 0.771 15 G HN 0.331 nan 8.290 nan 0.000 0.545 16 V N 0.941 120.985 119.914 0.216 0.000 2.343 16 V HA -0.144 3.976 4.120 0.001 0.000 0.247 16 V C 2.903 178.924 176.094 -0.122 0.000 1.051 16 V CA 1.469 63.770 62.300 0.002 0.000 1.036 16 V CB -0.458 31.445 31.823 0.133 0.000 0.654 16 V HN 0.337 nan 8.190 nan 0.000 0.451 17 L N -1.028 120.155 121.223 -0.066 0.000 2.046 17 L HA -0.174 4.166 4.340 0.001 0.000 0.208 17 L C 2.441 179.190 176.870 -0.202 0.000 1.077 17 L CA 1.099 55.881 54.840 -0.097 0.000 0.747 17 L CB -0.518 41.507 42.059 -0.057 0.000 0.896 17 L HN 0.320 nan 8.230 nan 0.000 0.432 18 L N -0.488 120.564 121.223 -0.285 0.000 2.012 18 L HA -0.241 4.100 4.340 0.001 0.000 0.210 18 L C 2.700 179.033 176.870 -0.894 0.000 1.073 18 L CA 1.795 56.308 54.840 -0.545 0.000 0.748 18 L CB -0.628 41.143 42.059 -0.480 0.000 0.891 18 L HN 0.256 nan 8.230 nan 0.000 0.431 19 Q N -0.643 118.745 119.800 -0.686 0.000 2.124 19 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 19 Q C 2.286 178.083 176.000 -0.339 0.000 0.977 19 Q CA 1.573 57.044 55.803 -0.553 0.000 0.850 19 Q CB -0.573 27.814 28.738 -0.584 0.000 0.901 19 Q HN 0.659 nan 8.270 nan 0.000 0.429 20 A N 0.232 122.895 122.820 -0.261 0.000 1.902 20 A HA -0.220 4.101 4.320 0.001 0.000 0.217 20 A C 1.989 179.501 177.584 -0.120 0.000 1.181 20 A CA 1.461 53.415 52.037 -0.138 0.000 0.623 20 A CB -0.860 18.089 19.000 -0.086 0.000 0.818 20 A HN 0.438 nan 8.150 nan 0.000 0.443 21 Y N -0.206 119.905 120.300 -0.314 0.000 2.145 21 Y HA -0.205 4.346 4.550 0.001 0.000 0.286 21 Y C 1.892 177.657 175.900 -0.225 0.000 1.145 21 Y CA 1.645 59.580 58.100 -0.276 0.000 1.148 21 Y CB -0.492 37.758 38.460 -0.350 0.000 0.981 21 Y HN 0.263 nan 8.280 nan 0.000 0.507 22 F N 0.028 119.653 119.950 -0.542 0.000 2.126 22 F HA -0.226 4.301 4.527 0.001 0.000 0.299 22 F C 2.749 178.305 175.800 -0.407 0.000 1.096 22 F CA 1.470 58.992 58.000 -0.797 0.000 1.255 22 F CB -1.541 37.079 39.000 -0.634 0.000 0.997 22 F HN 0.008 nan 8.300 nan 0.000 0.479 23 S N 0.400 116.065 115.700 -0.059 0.000 2.356 23 S HA -0.154 4.316 4.470 0.001 0.000 0.223 23 S C 2.261 176.843 174.600 -0.030 0.000 1.032 23 S CA 1.084 59.272 58.200 -0.019 0.000 1.005 23 S CB -0.629 62.560 63.200 -0.019 0.000 0.867 23 S HN 0.275 nan 8.310 nan 0.000 0.449 24 L N 1.392 122.564 121.223 -0.085 0.000 2.083 24 L HA -0.156 4.184 4.340 0.001 0.000 0.209 24 L C 2.786 179.614 176.870 -0.070 0.000 1.083 24 L CA 0.950 55.751 54.840 -0.066 0.000 0.752 24 L CB -0.475 41.545 42.059 -0.064 0.000 0.899 24 L HN 0.269 nan 8.230 nan 0.000 0.433 25 Q N -0.433 119.274 119.800 -0.155 0.000 2.079 25 Q HA -0.134 4.207 4.340 0.001 0.000 0.200 25 Q C 2.464 178.517 176.000 0.088 0.000 0.974 25 Q CA 1.334 57.108 55.803 -0.048 0.000 0.840 25 Q CB -0.504 28.216 28.738 -0.031 0.000 0.898 25 Q HN 0.392 nan 8.270 nan 0.000 0.430 26 V N 1.245 121.220 119.914 0.103 0.000 2.407 26 V HA -0.233 3.888 4.120 0.001 0.000 0.248 26 V C 2.319 178.527 176.094 0.189 0.000 1.055 26 V CA 1.302 63.686 62.300 0.140 0.000 1.049 26 V CB -0.540 31.364 31.823 0.135 0.000 0.662 26 V HN 0.255 nan 8.190 nan 0.000 0.455 27 I N 0.986 121.629 120.570 0.123 0.000 2.226 27 I HA -0.226 3.945 4.170 0.001 0.000 0.245 27 I C 2.614 178.795 176.117 0.107 0.000 1.100 27 I CA 1.942 63.309 61.300 0.111 0.000 1.374 27 I CB -0.394 37.643 38.000 0.062 0.000 1.057 27 I HN 0.490 nan 8.210 nan 0.000 0.413 28 S N 0.855 116.605 115.700 0.083 0.000 2.461 28 S HA 0.045 4.516 4.470 0.001 0.000 0.228 28 S C 2.133 176.778 174.600 0.074 0.000 1.005 28 S CA 0.529 58.760 58.200 0.053 0.000 0.942 28 S CB -0.189 63.026 63.200 0.024 0.000 0.776 28 S HN 0.350 nan 8.310 nan 0.000 0.514 29 A N 2.286 125.221 122.820 0.191 0.000 1.969 29 A HA 0.047 4.368 4.320 0.001 0.000 0.218 29 A C 2.392 180.269 177.584 0.488 0.000 1.169 29 A CA 1.008 53.282 52.037 0.395 0.000 0.635 29 A CB -0.546 18.756 19.000 0.504 0.000 0.810 29 A HN 0.542 nan 8.150 nan 0.000 0.445 30 R N -1.001 119.722 120.500 0.372 0.000 2.081 30 R HA -0.119 4.221 4.340 0.001 0.000 0.235 30 R C 2.495 178.820 176.300 0.041 0.000 1.131 30 R CA 1.626 57.830 56.100 0.172 0.000 0.960 30 R CB -0.252 30.133 30.300 0.142 0.000 0.856 30 R HN 0.561 nan 8.270 nan 0.000 0.436 31 R N 0.671 121.186 120.500 0.025 0.000 2.082 31 R HA -0.131 4.210 4.340 0.001 0.000 0.228 31 R C 2.227 178.466 176.300 -0.102 0.000 1.140 31 R CA 1.828 57.907 56.100 -0.034 0.000 0.920 31 R CB -0.605 29.677 30.300 -0.030 0.000 0.828 31 R HN 0.207 nan 8.270 nan 0.000 0.430 32 A N -0.031 122.666 122.820 -0.205 0.000 1.909 32 A HA -0.229 4.092 4.320 0.001 0.000 0.221 32 A C 1.818 179.105 177.584 -0.495 0.000 1.223 32 A CA 2.158 53.914 52.037 -0.468 0.000 0.658 32 A CB -0.880 17.622 19.000 -0.829 0.000 0.831 32 A HN 0.502 nan 8.150 nan 0.000 0.462 33 F N -1.748 118.208 119.950 0.010 0.000 2.653 33 F HA 0.342 4.869 4.527 0.001 0.000 0.304 33 F C 0.842 176.588 175.800 -0.090 0.000 1.092 33 F CA -0.056 57.932 58.000 -0.019 0.000 1.279 33 F CB 0.080 39.096 39.000 0.026 0.000 1.044 33 F HN 0.100 nan 8.300 nan 0.000 0.564 34 R N 0.557 121.068 120.500 0.017 0.000 3.264 34 R HA -0.135 4.206 4.340 0.001 0.000 0.251 34 R C -1.113 175.115 176.300 -0.119 0.000 0.971 34 R CA 0.122 56.193 56.100 -0.048 0.000 0.658 34 R CB -2.250 28.029 30.300 -0.034 0.000 1.095 34 R HN 0.069 nan 8.270 nan 0.000 0.443 35 V N 1.391 121.159 119.914 -0.243 0.000 2.350 35 V HA 0.374 4.494 4.120 0.001 0.000 0.276 35 V C 0.569 176.470 176.094 -0.323 0.000 1.028 35 V CA -0.147 61.890 62.300 -0.437 0.000 0.860 35 V CB 1.786 32.942 31.823 -1.111 0.000 0.990 35 V HN 0.441 nan 8.190 nan 0.000 0.453 36 S N 5.540 121.114 115.700 -0.210 0.000 2.521 36 S HA 0.743 5.214 4.470 0.001 0.000 0.295 36 S C -2.955 171.590 174.600 -0.092 0.000 1.098 36 S CA -1.826 56.300 58.200 -0.123 0.000 0.999 36 S CB 2.184 65.336 63.200 -0.080 0.000 1.034 36 S HN 0.435 nan 8.310 nan 0.000 0.483 37 P HA 0.122 nan 4.420 nan 0.000 0.266 37 P C -1.759 175.522 177.300 -0.033 0.000 1.186 37 P CA -0.490 62.591 63.100 -0.031 0.000 0.767 37 P CB -0.401 31.298 31.700 -0.001 0.000 0.820 38 P HA -0.019 nan 4.420 nan 0.000 0.212 38 P C -0.284 176.982 177.300 -0.056 0.000 1.180 38 P CA 0.031 63.116 63.100 -0.026 0.000 0.770 38 P CB -0.022 31.666 31.700 -0.020 0.000 0.568 39 L N -1.244 119.939 121.223 -0.068 0.000 2.768 39 L HA -0.119 4.221 4.340 0.001 0.000 0.566 39 L C 0.290 177.067 176.870 -0.155 0.000 1.001 39 L CA 1.116 55.891 54.840 -0.109 0.000 1.287 39 L CB -1.606 40.376 42.059 -0.129 0.000 1.674 39 L HN 0.619 nan 8.230 nan 0.000 0.827 40 T N -2.206 112.240 114.554 -0.179 0.000 3.091 40 T HA 0.213 4.564 4.350 0.001 0.000 0.277 40 T C 0.585 175.181 174.700 -0.173 0.000 0.996 40 T CA 0.428 62.329 62.100 -0.331 0.000 0.897 40 T CB 0.506 68.987 68.868 -0.646 0.000 1.109 40 T HN 0.709 nan 8.240 nan 0.000 0.534 41 T N -1.433 113.062 114.554 -0.098 0.000 2.912 41 T HA 0.847 5.198 4.350 0.001 0.000 0.288 41 T C 0.224 174.876 174.700 -0.079 0.000 1.030 41 T CA -0.300 61.782 62.100 -0.029 0.000 1.020 41 T CB 2.067 70.917 68.868 -0.031 0.000 1.056 41 T HN 0.544 nan 8.240 nan 0.000 0.480 42 G N 1.112 109.897 108.800 -0.024 0.000 2.393 42 G HA2 0.577 4.537 3.960 0.001 0.000 0.264 42 G HA3 0.577 4.537 3.960 0.001 0.000 0.264 42 G C -3.064 171.814 174.900 -0.036 0.000 1.221 42 G CA -0.894 44.157 45.100 -0.081 0.000 0.912 42 G HN 0.751 nan 8.290 nan 0.000 0.483 43 P HA 0.224 nan 4.420 nan 0.000 0.265 43 P C -2.097 175.127 177.300 -0.127 0.000 1.187 43 P CA -0.755 62.285 63.100 -0.100 0.000 0.766 43 P CB 0.753 32.360 31.700 -0.154 0.000 0.820 44 P HA -0.168 nan 4.420 nan 0.000 0.218 44 P C 1.347 178.518 177.300 -0.216 0.000 1.149 44 P CA 1.410 64.435 63.100 -0.124 0.000 0.817 44 P CB -0.103 31.544 31.700 -0.088 0.000 0.785 45 E N -0.807 119.197 120.200 -0.327 0.000 2.268 45 E HA -0.178 4.172 4.350 0.001 0.000 0.195 45 E C 1.841 178.053 176.600 -0.646 0.000 0.995 45 E CA 0.848 56.976 56.400 -0.453 0.000 0.836 45 E CB -1.308 28.143 29.700 -0.415 0.000 0.763 45 E HN 0.294 nan 8.360 nan 0.000 0.491 46 F N 2.584 122.037 119.950 -0.828 0.000 2.163 46 F HA -0.011 4.517 4.527 0.001 0.000 0.297 46 F C 2.018 177.676 175.800 -0.236 0.000 1.094 46 F CA 1.291 58.997 58.000 -0.489 0.000 1.290 46 F CB 0.134 38.947 39.000 -0.311 0.000 1.017 46 F HN -0.137 nan 8.300 nan 0.000 0.483 47 E N 0.063 120.102 120.200 -0.267 0.000 2.150 47 E HA -0.163 4.187 4.350 0.001 0.000 0.193 47 E C 2.272 178.651 176.600 -0.368 0.000 0.985 47 E CA 0.744 57.001 56.400 -0.239 0.000 0.814 47 E CB -0.190 29.480 29.700 -0.051 0.000 0.752 47 E HN 0.485 nan 8.360 nan 0.000 0.466 48 R N 0.523 120.757 120.500 -0.444 0.000 2.090 48 R HA -0.066 4.275 4.340 0.001 0.000 0.228 48 R C 2.466 178.218 176.300 -0.913 0.000 1.110 48 R CA 0.860 56.546 56.100 -0.691 0.000 0.973 48 R CB -0.166 29.872 30.300 -0.437 0.000 0.869 48 R HN 0.030 nan 8.270 nan 0.000 0.440 49 V N 0.260 119.760 119.914 -0.689 0.000 2.307 49 V HA -0.278 3.842 4.120 0.001 0.000 0.245 49 V C 1.975 177.762 176.094 -0.512 0.000 1.045 49 V CA 1.737 63.647 62.300 -0.650 0.000 1.024 49 V CB -0.713 30.865 31.823 -0.408 0.000 0.651 49 V HN 0.285 nan 8.190 nan 0.000 0.449 50 Y N 1.317 121.192 120.300 -0.708 0.000 2.114 50 Y HA -0.260 4.290 4.550 0.001 0.000 0.282 50 Y C 2.737 178.435 175.900 -0.336 0.000 1.165 50 Y CA 1.896 59.682 58.100 -0.523 0.000 1.148 50 Y CB -0.189 37.873 38.460 -0.664 0.000 0.972 50 Y HN 0.032 nan 8.280 nan 0.000 0.504 51 R N -0.168 120.035 120.500 -0.494 0.000 2.119 51 R HA 0.002 4.342 4.340 0.001 0.000 0.222 51 R C 2.467 178.542 176.300 -0.375 0.000 1.088 51 R CA 0.896 56.735 56.100 -0.435 0.000 0.984 51 R CB -0.795 29.334 30.300 -0.286 0.000 0.884 51 R HN 0.473 nan 8.270 nan 0.000 0.447 52 A N 1.351 123.800 122.820 -0.619 0.000 1.883 52 A HA -0.223 4.097 4.320 0.001 0.000 0.217 52 A C 2.151 179.725 177.584 -0.016 0.000 1.186 52 A CA 1.392 53.256 52.037 -0.289 0.000 0.624 52 A CB -0.503 18.053 19.000 -0.740 0.000 0.822 52 A HN 0.245 nan 8.150 nan 0.000 0.444 53 Q N 0.067 119.830 119.800 -0.063 0.000 2.119 53 Q HA -0.106 4.235 4.340 0.001 0.000 0.201 53 Q C 2.047 178.010 176.000 -0.062 0.000 0.972 53 Q CA 2.041 57.834 55.803 -0.017 0.000 0.847 53 Q CB -0.273 28.484 28.738 0.031 0.000 0.903 53 Q HN 0.417 nan 8.270 nan 0.000 0.433 54 V N 2.166 121.955 119.914 -0.208 0.000 2.379 54 V HA -0.203 3.917 4.120 0.001 0.000 0.245 54 V C 2.496 178.585 176.094 -0.007 0.000 1.044 54 V CA 1.817 64.008 62.300 -0.181 0.000 1.036 54 V CB -0.852 30.734 31.823 -0.395 0.000 0.664 54 V HN 0.479 nan 8.190 nan 0.000 0.453 55 N N -0.087 118.649 118.700 0.060 0.000 2.120 55 N HA -0.196 4.544 4.740 0.001 0.000 0.188 55 N C 1.899 177.570 175.510 0.269 0.000 1.024 55 N CA 2.065 55.236 53.050 0.201 0.000 0.852 55 N CB -0.194 38.466 38.487 0.288 0.000 1.003 55 N HN 0.492 nan 8.380 nan 0.000 0.424 56 C N 0.211 119.617 119.300 0.178 0.000 2.432 56 C HA -0.008 4.452 4.460 0.001 0.000 0.277 56 C C 3.055 178.217 174.990 0.286 0.000 1.249 56 C CA 0.698 59.839 59.018 0.206 0.000 1.725 56 C CB -1.191 26.648 27.740 0.165 0.000 2.028 56 C HN 0.476 nan 8.230 nan 0.000 0.477 57 S N 0.501 116.319 115.700 0.197 0.000 2.399 57 S HA -0.179 4.291 4.470 0.001 0.000 0.231 57 S C 1.840 176.552 174.600 0.187 0.000 1.022 57 S CA 1.651 59.958 58.200 0.179 0.000 0.983 57 S CB -0.474 62.779 63.200 0.090 0.000 0.803 57 S HN 0.873 nan 8.310 nan 0.000 0.480 58 E N -0.493 119.786 120.200 0.131 0.000 2.371 58 E HA -0.087 4.263 4.350 0.001 0.000 0.194 58 E C 0.917 177.450 176.600 -0.111 0.000 1.012 58 E CA 0.757 57.151 56.400 -0.009 0.000 0.860 58 E CB -0.247 29.398 29.700 -0.092 0.000 0.811 58 E HN 0.617 nan 8.360 nan 0.000 0.502 59 Y N -0.925 119.457 120.300 0.137 0.000 2.478 59 Y HA 0.112 4.663 4.550 0.001 0.000 0.261 59 Y C 1.615 177.669 175.900 0.255 0.000 1.127 59 Y CA -0.114 58.079 58.100 0.155 0.000 1.288 59 Y CB 0.039 38.596 38.460 0.162 0.000 1.084 59 Y HN 0.055 nan 8.280 nan 0.000 0.530 60 F N 2.339 122.451 119.950 0.269 0.000 2.091 60 F HA -0.139 4.389 4.527 0.001 0.000 0.299 60 F C -0.914 175.036 175.800 0.251 0.000 1.103 60 F CA 1.052 59.227 58.000 0.291 0.000 1.228 60 F CB -1.396 37.744 39.000 0.233 0.000 0.984 60 F HN -0.009 nan 8.300 nan 0.000 0.477 61 P HA -0.109 nan 4.420 nan 0.000 0.221 61 P C 1.809 179.060 177.300 -0.083 0.000 1.150 61 P CA 1.083 64.147 63.100 -0.059 0.000 0.800 61 P CB 0.051 31.749 31.700 -0.003 0.000 0.787 62 L N -1.850 119.359 121.223 -0.023 0.000 2.044 62 L HA -0.061 4.279 4.340 0.001 0.000 0.205 62 L C 2.259 179.075 176.870 -0.089 0.000 1.075 62 L CA 1.623 56.433 54.840 -0.050 0.000 0.747 62 L CB -1.638 40.416 42.059 -0.009 0.000 0.903 62 L HN -0.075 nan 8.230 nan 0.000 0.435 63 F N -0.024 119.778 119.950 -0.246 0.000 2.065 63 F HA -0.263 4.264 4.527 0.001 0.000 0.298 63 F C 2.181 177.820 175.800 -0.267 0.000 1.112 63 F CA 1.680 59.447 58.000 -0.388 0.000 1.212 63 F CB -0.548 38.143 39.000 -0.514 0.000 0.975 63 F HN -0.046 nan 8.300 nan 0.000 0.476 64 L N 0.208 121.044 121.223 -0.645 0.000 1.989 64 L HA -0.261 4.080 4.340 0.001 0.000 0.211 64 L C 2.891 179.645 176.870 -0.193 0.000 1.071 64 L CA 1.479 56.008 54.840 -0.518 0.000 0.749 64 L CB -1.471 40.347 42.059 -0.402 0.000 0.890 64 L HN 0.350 nan 8.230 nan 0.000 0.431 65 A N -0.751 121.970 122.820 -0.165 0.000 1.865 65 A HA -0.272 4.048 4.320 0.001 0.000 0.217 65 A C 2.441 179.996 177.584 -0.049 0.000 1.191 65 A CA 2.621 54.613 52.037 -0.075 0.000 0.623 65 A CB -1.046 17.904 19.000 -0.083 0.000 0.826 65 A HN 0.416 nan 8.150 nan 0.000 0.444 66 T N -1.191 113.288 114.554 -0.124 0.000 2.904 66 T HA -0.080 4.270 4.350 0.001 0.000 0.267 66 T C 1.810 176.429 174.700 -0.136 0.000 1.059 66 T CA 1.402 63.437 62.100 -0.109 0.000 1.137 66 T CB -0.454 68.340 68.868 -0.123 0.000 0.879 66 T HN 0.277 nan 8.240 nan 0.000 0.467 67 L N -0.251 120.801 121.223 -0.285 0.000 2.012 67 L HA 0.020 4.360 4.340 0.001 0.000 0.210 67 L C 2.014 178.710 176.870 -0.290 0.000 1.073 67 L CA 2.016 56.631 54.840 -0.375 0.000 0.748 67 L CB -0.779 40.843 42.059 -0.728 0.000 0.891 67 L HN 0.432 nan 8.230 nan 0.000 0.431 68 W N -1.258 119.928 121.300 -0.190 0.000 2.381 68 W HA -0.084 4.576 4.660 0.001 0.000 0.301 68 W C 2.522 179.046 176.519 0.009 0.000 1.205 68 W CA 1.520 58.809 57.345 -0.094 0.000 1.285 68 W CB -0.746 28.653 29.460 -0.102 0.000 1.133 68 W HN -0.077 nan 8.180 nan 0.000 0.521 69 V N 0.419 120.463 119.914 0.216 0.000 2.307 69 V HA -0.271 3.850 4.120 0.001 0.000 0.245 69 V C 2.320 178.574 176.094 0.267 0.000 1.045 69 V CA 2.013 64.469 62.300 0.260 0.000 1.024 69 V CB -1.556 30.333 31.823 0.109 0.000 0.651 69 V HN 0.199 nan 8.190 nan 0.000 0.449 70 A N 0.577 123.471 122.820 0.123 0.000 1.902 70 A HA -0.085 4.235 4.320 0.001 0.000 0.217 70 A C 2.405 180.087 177.584 0.164 0.000 1.181 70 A CA 1.920 54.033 52.037 0.127 0.000 0.623 70 A CB -1.195 17.811 19.000 0.010 0.000 0.818 70 A HN 0.529 nan 8.150 nan 0.000 0.443 71 G N -0.418 108.404 108.800 0.037 0.000 2.422 71 G HA2 -0.129 3.832 3.960 0.001 0.000 0.218 71 G HA3 -0.129 3.832 3.960 0.001 0.000 0.218 71 G C 1.486 176.375 174.900 -0.017 0.000 1.146 71 G CA 1.135 46.208 45.100 -0.047 0.000 0.769 71 G HN 0.477 nan 8.290 nan 0.000 0.547 72 I N -1.279 119.313 120.570 0.037 0.000 2.703 72 I HA 0.176 4.347 4.170 0.001 0.000 0.259 72 I C 1.678 177.683 176.117 -0.186 0.000 1.151 72 I CA 0.437 61.689 61.300 -0.080 0.000 1.470 72 I CB 0.179 38.133 38.000 -0.076 0.000 1.112 72 I HN 0.095 nan 8.210 nan 0.000 0.437 73 F N -1.527 118.466 119.950 0.072 0.000 2.731 73 F HA 0.114 4.642 4.527 0.001 0.000 0.298 73 F C 1.557 177.457 175.800 0.167 0.000 1.106 73 F CA 0.211 58.264 58.000 0.087 0.000 1.329 73 F CB 0.264 39.308 39.000 0.073 0.000 1.100 73 F HN -0.070 nan 8.300 nan 0.000 0.592 74 F N -1.148 118.910 119.950 0.179 0.000 2.480 74 F HA 0.321 4.848 4.527 0.001 0.000 0.258 74 F C 0.134 176.031 175.800 0.162 0.000 0.941 74 F CA 0.429 58.520 58.000 0.152 0.000 1.085 74 F CB 0.541 39.624 39.000 0.139 0.000 1.222 74 F HN -0.234 nan 8.300 nan 0.000 0.724 75 H N 0.476 119.669 119.070 0.205 0.000 3.159 75 H HA 0.123 4.680 4.556 0.001 0.000 0.313 75 H C 0.119 175.502 175.328 0.091 0.000 1.071 75 H CA -0.119 55.963 56.048 0.058 0.000 1.451 75 H CB 1.132 30.880 29.762 -0.024 0.000 2.075 75 H HN 0.452 nan 8.280 nan 0.000 0.443 76 E N 2.829 122.830 120.200 -0.331 0.000 2.072 76 E HA -0.081 4.270 4.350 0.001 0.000 0.191 76 E C 1.637 178.182 176.600 -0.091 0.000 0.985 76 E CA 1.298 57.577 56.400 -0.202 0.000 0.801 76 E CB 0.034 29.583 29.700 -0.251 0.000 0.750 76 E HN 0.833 nan 8.360 nan 0.000 0.452 77 G N 0.676 109.419 108.800 -0.095 0.000 2.402 77 G HA2 -0.209 3.751 3.960 0.001 0.000 0.216 77 G HA3 -0.209 3.751 3.960 0.001 0.000 0.216 77 G C 1.623 176.664 174.900 0.236 0.000 1.162 77 G CA 0.880 46.059 45.100 0.132 0.000 0.777 77 G HN 0.379 nan 8.290 nan 0.000 0.539 78 A N 1.208 124.294 122.820 0.444 0.000 1.898 78 A HA 0.330 4.651 4.320 0.001 0.000 0.216 78 A C 2.820 180.500 177.584 0.160 0.000 1.181 78 A CA 2.109 54.301 52.037 0.257 0.000 0.620 78 A CB -0.813 18.363 19.000 0.292 0.000 0.819 78 A HN 0.733 nan 8.150 nan 0.000 0.442 79 A N 0.028 122.938 122.820 0.150 0.000 1.883 79 A HA 0.101 4.421 4.320 0.001 0.000 0.217 79 A C 2.513 180.105 177.584 0.014 0.000 1.186 79 A CA 2.292 54.354 52.037 0.042 0.000 0.624 79 A CB -1.077 17.914 19.000 -0.016 0.000 0.822 79 A HN 1.093 nan 8.150 nan 0.000 0.444 80 A N -0.943 121.878 122.820 0.002 0.000 1.933 80 A HA -0.012 4.308 4.320 0.001 0.000 0.218 80 A C 2.132 179.755 177.584 0.064 0.000 1.175 80 A CA 1.667 53.704 52.037 0.000 0.000 0.628 80 A CB -0.548 18.437 19.000 -0.026 0.000 0.814 80 A HN 0.500 nan 8.150 nan 0.000 0.444 81 L N -0.417 120.851 121.223 0.075 0.000 2.017 81 L HA -0.184 4.156 4.340 0.001 0.000 0.208 81 L C 2.613 179.550 176.870 0.111 0.000 1.073 81 L CA 2.052 56.944 54.840 0.086 0.000 0.745 81 L CB -0.621 41.487 42.059 0.081 0.000 0.894 81 L HN 0.502 nan 8.230 nan 0.000 0.432 82 C N -0.574 118.795 119.300 0.115 0.000 2.413 82 C HA -0.117 4.343 4.460 0.001 0.000 0.276 82 C C 2.799 177.928 174.990 0.232 0.000 1.248 82 C CA 0.611 59.718 59.018 0.149 0.000 1.742 82 C CB -1.948 25.862 27.740 0.116 0.000 2.017 82 C HN 0.758 nan 8.230 nan 0.000 0.481 83 G N 0.543 109.492 108.800 0.249 0.000 2.476 83 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 83 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 83 G C 1.550 176.666 174.900 0.360 0.000 1.164 83 G CA 0.845 46.214 45.100 0.447 0.000 0.768 83 G HN 0.533 nan 8.290 nan 0.000 0.560 84 L N 0.032 121.392 121.223 0.228 0.000 2.017 84 L HA -0.107 4.233 4.340 0.001 0.000 0.208 84 L C 3.077 180.063 176.870 0.193 0.000 1.073 84 L CA 0.753 55.697 54.840 0.173 0.000 0.745 84 L CB -0.629 41.491 42.059 0.101 0.000 0.894 84 L HN 0.119 nan 8.230 nan 0.000 0.432 85 V N -0.729 119.300 119.914 0.193 0.000 2.287 85 V HA -0.361 3.760 4.120 0.001 0.000 0.248 85 V C 2.236 178.452 176.094 0.204 0.000 1.053 85 V CA 2.094 64.519 62.300 0.209 0.000 1.027 85 V CB -0.731 31.196 31.823 0.173 0.000 0.646 85 V HN 0.422 nan 8.190 nan 0.000 0.447 86 Y N 0.430 120.779 120.300 0.082 0.000 2.097 86 Y HA -0.252 4.298 4.550 0.001 0.000 0.282 86 Y C 2.244 178.101 175.900 -0.070 0.000 1.152 86 Y CA 1.884 59.979 58.100 -0.009 0.000 1.136 86 Y CB -0.266 38.175 38.460 -0.032 0.000 0.975 86 Y HN 0.138 nan 8.280 nan 0.000 0.498 87 L N -1.321 119.902 121.223 0.000 0.000 2.093 87 L HA -0.188 4.152 4.340 0.001 0.000 0.208 87 L C 2.336 179.202 176.870 -0.006 0.000 1.085 87 L CA 1.321 56.112 54.840 -0.081 0.000 0.755 87 L CB -0.729 41.348 42.059 0.030 0.000 0.904 87 L HN 0.297 nan 8.230 nan 0.000 0.435 88 F N 1.136 121.047 119.950 -0.063 0.000 2.102 88 F HA -0.183 4.345 4.527 0.001 0.000 0.298 88 F C 2.458 178.233 175.800 -0.042 0.000 1.105 88 F CA 1.094 59.076 58.000 -0.031 0.000 1.239 88 F CB -0.447 38.549 39.000 -0.005 0.000 0.991 88 F HN -0.012 nan 8.300 nan 0.000 0.474 89 A N 0.779 123.477 122.820 -0.203 0.000 1.940 89 A HA -0.195 4.126 4.320 0.001 0.000 0.219 89 A C 2.373 179.791 177.584 -0.278 0.000 1.176 89 A CA 1.511 53.374 52.037 -0.291 0.000 0.631 89 A CB -0.631 18.248 19.000 -0.202 0.000 0.814 89 A HN 0.326 nan 8.150 nan 0.000 0.446 90 R N -0.686 119.614 120.500 -0.333 0.000 2.075 90 R HA -0.020 4.321 4.340 0.001 0.000 0.232 90 R C 2.156 178.541 176.300 0.143 0.000 1.126 90 R CA 0.970 56.953 56.100 -0.195 0.000 0.963 90 R CB -1.079 29.040 30.300 -0.303 0.000 0.858 90 R HN 0.631 nan 8.270 nan 0.000 0.435 91 L N 0.652 121.956 121.223 0.134 0.000 1.956 91 L HA -0.271 4.070 4.340 0.001 0.000 0.216 91 L C 2.606 179.540 176.870 0.107 0.000 1.073 91 L CA 1.793 56.764 54.840 0.220 0.000 0.762 91 L CB -0.257 41.850 42.059 0.080 0.000 0.889 91 L HN 0.172 nan 8.230 nan 0.000 0.433 92 R N -1.650 118.762 120.500 -0.146 0.000 2.105 92 R HA -0.252 4.088 4.340 0.001 0.000 0.239 92 R C 2.192 178.462 176.300 -0.049 0.000 1.135 92 R CA 1.984 57.983 56.100 -0.169 0.000 0.967 92 R CB -0.505 29.588 30.300 -0.346 0.000 0.861 92 R HN 0.453 nan 8.270 nan 0.000 0.442 93 Y N -0.023 120.189 120.300 -0.147 0.000 2.181 93 Y HA -0.262 4.288 4.550 0.001 0.000 0.288 93 Y C 1.912 177.772 175.900 -0.067 0.000 1.146 93 Y CA 1.647 59.667 58.100 -0.133 0.000 1.164 93 Y CB -0.349 38.008 38.460 -0.173 0.000 0.982 93 Y HN 0.041 nan 8.280 nan 0.000 0.515 94 F N 1.076 120.969 119.950 -0.094 0.000 2.186 94 F HA -0.184 4.343 4.527 0.001 0.000 0.299 94 F C 2.231 177.902 175.800 -0.215 0.000 1.090 94 F CA 1.929 59.750 58.000 -0.298 0.000 1.307 94 F CB -0.386 38.267 39.000 -0.578 0.000 1.019 94 F HN 0.114 nan 8.300 nan 0.000 0.489 95 Q N -0.069 119.759 119.800 0.046 0.000 2.119 95 Q HA -0.065 4.275 4.340 0.001 0.000 0.201 95 Q C 2.524 178.440 176.000 -0.140 0.000 0.972 95 Q CA 1.184 56.980 55.803 -0.011 0.000 0.847 95 Q CB -0.682 28.121 28.738 0.108 0.000 0.903 95 Q HN 0.591 nan 8.270 nan 0.000 0.433 96 G N 0.307 109.003 108.800 -0.173 0.000 2.453 96 G HA2 -0.303 3.658 3.960 0.001 0.000 0.215 96 G HA3 -0.303 3.658 3.960 0.001 0.000 0.215 96 G C 1.149 175.917 174.900 -0.220 0.000 1.201 96 G CA 0.682 45.665 45.100 -0.195 0.000 0.784 96 G HN 0.299 nan 8.290 nan 0.000 0.545 97 Y N 2.316 122.296 120.300 -0.533 0.000 2.256 97 Y HA -0.059 4.492 4.550 0.001 0.000 0.288 97 Y C 2.931 178.551 175.900 -0.465 0.000 1.155 97 Y CA 0.651 58.419 58.100 -0.554 0.000 1.203 97 Y CB -0.766 37.212 38.460 -0.803 0.000 0.980 97 Y HN 0.260 nan 8.280 nan 0.000 0.530 98 A N 0.114 122.704 122.820 -0.383 0.000 1.902 98 A HA -0.190 4.131 4.320 0.001 0.000 0.217 98 A C 2.430 179.891 177.584 -0.205 0.000 1.181 98 A CA 1.687 53.485 52.037 -0.399 0.000 0.623 98 A CB -0.513 18.199 19.000 -0.480 0.000 0.818 98 A HN 0.472 nan 8.150 nan 0.000 0.443 99 R N -1.097 119.314 120.500 -0.147 0.000 2.073 99 R HA 0.060 4.400 4.340 0.001 0.000 0.229 99 R C 0.328 176.580 176.300 -0.079 0.000 1.120 99 R CA 1.197 57.244 56.100 -0.089 0.000 0.967 99 R CB -0.063 30.195 30.300 -0.071 0.000 0.862 99 R HN 0.435 nan 8.270 nan 0.000 0.436 100 S N -1.900 113.751 115.700 -0.082 0.000 2.582 100 S HA 0.380 4.851 4.470 0.001 0.000 0.287 100 S C 0.165 174.717 174.600 -0.080 0.000 1.146 100 S CA -0.174 57.984 58.200 -0.070 0.000 0.941 100 S CB 1.535 64.690 63.200 -0.075 0.000 1.115 100 S HN 0.209 nan 8.310 nan 0.000 0.458 101 A N 3.858 126.647 122.820 -0.052 0.000 1.915 101 A HA -0.199 4.122 4.320 0.001 0.000 0.220 101 A C 1.997 179.416 177.584 -0.275 0.000 1.198 101 A CA 2.146 54.090 52.037 -0.155 0.000 0.647 101 A CB -0.849 18.099 19.000 -0.087 0.000 0.825 101 A HN 0.858 nan 8.150 nan 0.000 0.456 102 Q N -0.444 119.252 119.800 -0.174 0.000 2.226 102 Q HA -0.073 4.268 4.340 0.001 0.000 0.204 102 Q C 1.924 177.811 176.000 -0.189 0.000 0.975 102 Q CA 1.168 56.873 55.803 -0.163 0.000 0.866 102 Q CB -0.215 28.463 28.738 -0.100 0.000 0.915 102 Q HN 0.750 nan 8.270 nan 0.000 0.440 103 L N 0.854 121.963 121.223 -0.190 0.000 2.376 103 L HA -0.109 4.232 4.340 0.001 0.000 0.219 103 L C 2.580 179.292 176.870 -0.264 0.000 1.133 103 L CA 0.809 55.538 54.840 -0.185 0.000 0.816 103 L CB -0.355 41.615 42.059 -0.148 0.000 0.933 103 L HN 0.214 nan 8.230 nan 0.000 0.449 104 R N 0.663 120.924 120.500 -0.399 0.000 2.148 104 R HA -0.132 4.209 4.340 0.001 0.000 0.227 104 R C 1.933 178.028 176.300 -0.340 0.000 1.103 104 R CA 1.126 56.898 56.100 -0.547 0.000 0.983 104 R CB -0.442 29.280 30.300 -0.964 0.000 0.874 104 R HN 0.334 nan 8.270 nan 0.000 0.451 105 L N 0.971 121.982 121.223 -0.353 0.000 2.027 105 L HA -0.053 4.288 4.340 0.001 0.000 0.206 105 L C 2.954 179.466 176.870 -0.596 0.000 1.074 105 L CA 1.280 55.824 54.840 -0.492 0.000 0.745 105 L CB -0.643 41.186 42.059 -0.382 0.000 0.898 105 L HN 0.348 nan 8.230 nan 0.000 0.433 106 A N 0.962 123.616 122.820 -0.277 0.000 1.851 106 A HA -0.134 4.187 4.320 0.001 0.000 0.216 106 A C -0.001 177.523 177.584 -0.100 0.000 1.195 106 A CA 1.976 53.947 52.037 -0.111 0.000 0.622 106 A CB -1.988 16.991 19.000 -0.035 0.000 0.831 106 A HN 0.314 nan 8.150 nan 0.000 0.444 107 P HA -0.090 nan 4.420 nan 0.000 0.223 107 P C 1.557 178.814 177.300 -0.072 0.000 1.151 107 P CA 0.834 63.892 63.100 -0.068 0.000 0.787 107 P CB -0.108 31.558 31.700 -0.058 0.000 0.788 108 L N -0.611 120.554 121.223 -0.097 0.000 2.017 108 L HA -0.158 4.183 4.340 0.001 0.000 0.208 108 L C 2.497 179.293 176.870 -0.125 0.000 1.073 108 L CA 1.968 56.689 54.840 -0.198 0.000 0.745 108 L CB -1.524 40.395 42.059 -0.234 0.000 0.894 108 L HN -0.179 nan 8.230 nan 0.000 0.432 109 Y N 0.005 120.295 120.300 -0.016 0.000 2.181 109 Y HA -0.143 4.408 4.550 0.001 0.000 0.288 109 Y C 2.627 178.539 175.900 0.020 0.000 1.146 109 Y CA 0.754 58.862 58.100 0.013 0.000 1.164 109 Y CB -1.668 36.803 38.460 0.018 0.000 0.982 109 Y HN 0.302 nan 8.280 nan 0.000 0.515 110 A N 0.191 123.097 122.820 0.144 0.000 1.865 110 A HA -0.260 4.061 4.320 0.001 0.000 0.217 110 A C 2.565 180.184 177.584 0.058 0.000 1.191 110 A CA 2.757 54.845 52.037 0.086 0.000 0.623 110 A CB -1.314 17.706 19.000 0.033 0.000 0.826 110 A HN 0.505 nan 8.150 nan 0.000 0.444 111 S N 0.031 115.703 115.700 -0.046 0.000 2.399 111 S HA 0.031 4.502 4.470 0.001 0.000 0.231 111 S C 2.019 176.672 174.600 0.088 0.000 1.022 111 S CA 1.474 59.611 58.200 -0.106 0.000 0.983 111 S CB -0.589 62.347 63.200 -0.441 0.000 0.803 111 S HN 0.963 nan 8.310 nan 0.000 0.480 112 A N 2.051 124.924 122.820 0.088 0.000 1.929 112 A HA 0.098 4.419 4.320 0.001 0.000 0.216 112 A C 2.395 180.160 177.584 0.302 0.000 1.176 112 A CA 0.951 53.089 52.037 0.168 0.000 0.628 112 A CB -0.523 18.632 19.000 0.257 0.000 0.816 112 A HN 0.570 nan 8.150 nan 0.000 0.444 113 R N -0.431 120.225 120.500 0.260 0.000 2.073 113 R HA -0.103 4.237 4.340 0.001 0.000 0.234 113 R C 2.497 178.933 176.300 0.226 0.000 1.134 113 R CA 1.320 57.565 56.100 0.243 0.000 0.952 113 R CB -0.480 29.917 30.300 0.162 0.000 0.850 113 R HN 0.494 nan 8.270 nan 0.000 0.433 114 A N 1.021 123.964 122.820 0.205 0.000 1.933 114 A HA -0.151 4.170 4.320 0.001 0.000 0.218 114 A C 2.044 179.742 177.584 0.189 0.000 1.175 114 A CA 1.053 53.215 52.037 0.207 0.000 0.628 114 A CB -0.360 18.791 19.000 0.251 0.000 0.814 114 A HN 0.203 nan 8.150 nan 0.000 0.444 115 L N -1.781 119.549 121.223 0.178 0.000 2.072 115 L HA 0.029 4.370 4.340 0.001 0.000 0.205 115 L C 2.138 179.002 176.870 -0.011 0.000 1.079 115 L CA 1.510 56.356 54.840 0.009 0.000 0.752 115 L CB -0.886 41.116 42.059 -0.094 0.000 0.906 115 L HN 0.593 nan 8.230 nan 0.000 0.436 116 W N -1.021 120.316 121.300 0.061 0.000 2.342 116 W HA -0.259 4.402 4.660 0.001 0.000 0.297 116 W C 2.403 178.925 176.519 0.004 0.000 1.213 116 W CA 0.703 58.067 57.345 0.032 0.000 1.251 116 W CB -0.261 29.219 29.460 0.034 0.000 1.136 116 W HN 0.187 nan 8.180 nan 0.000 0.526 117 L N 0.245 121.612 121.223 0.241 0.000 2.012 117 L HA -0.202 4.139 4.340 0.001 0.000 0.210 117 L C 2.140 179.027 176.870 0.030 0.000 1.073 117 L CA 1.862 56.768 54.840 0.109 0.000 0.748 117 L CB -1.122 40.987 42.059 0.083 0.000 0.891 117 L HN 0.015 nan 8.230 nan 0.000 0.431 118 L N -1.947 119.291 121.223 0.025 0.000 2.083 118 L HA -0.225 4.115 4.340 0.001 0.000 0.209 118 L C 2.398 179.249 176.870 -0.033 0.000 1.083 118 L CA 0.929 55.750 54.840 -0.032 0.000 0.752 118 L CB -0.577 41.457 42.059 -0.041 0.000 0.899 118 L HN 0.124 nan 8.230 nan 0.000 0.433 119 V N -0.013 119.911 119.914 0.016 0.000 2.295 119 V HA -0.318 3.802 4.120 0.001 0.000 0.246 119 V C 2.773 178.900 176.094 0.057 0.000 1.049 119 V CA 1.839 64.169 62.300 0.049 0.000 1.024 119 V CB -0.940 30.960 31.823 0.128 0.000 0.648 119 V HN 0.498 nan 8.190 nan 0.000 0.447 120 A N -0.043 122.820 122.820 0.072 0.000 1.892 120 A HA -0.219 4.101 4.320 0.001 0.000 0.218 120 A C 2.223 179.754 177.584 -0.090 0.000 1.188 120 A CA 2.174 54.218 52.037 0.012 0.000 0.631 120 A CB -0.661 18.341 19.000 0.004 0.000 0.822 120 A HN 0.506 nan 8.150 nan 0.000 0.447 121 L N -0.991 120.101 121.223 -0.218 0.000 2.012 121 L HA -0.231 4.110 4.340 0.001 0.000 0.210 121 L C 3.158 179.934 176.870 -0.157 0.000 1.073 121 L CA 1.197 55.750 54.840 -0.478 0.000 0.748 121 L CB -0.822 40.818 42.059 -0.699 0.000 0.891 121 L HN 0.477 nan 8.230 nan 0.000 0.431 122 A N 0.319 123.107 122.820 -0.054 0.000 1.865 122 A HA -0.240 4.080 4.320 0.001 0.000 0.217 122 A C 2.564 180.166 177.584 0.031 0.000 1.191 122 A CA 2.106 54.156 52.037 0.021 0.000 0.623 122 A CB -0.866 18.133 19.000 -0.002 0.000 0.826 122 A HN 0.420 nan 8.150 nan 0.000 0.444 123 A N -0.427 122.407 122.820 0.024 0.000 1.908 123 A HA -0.083 4.237 4.320 0.001 0.000 0.218 123 A C 2.214 179.847 177.584 0.083 0.000 1.181 123 A CA 1.635 53.698 52.037 0.043 0.000 0.627 123 A CB -0.672 18.355 19.000 0.045 0.000 0.818 123 A HN 0.495 nan 8.150 nan 0.000 0.445 124 L N -0.771 120.510 121.223 0.096 0.000 2.017 124 L HA -0.140 4.200 4.340 0.001 0.000 0.208 124 L C 2.908 179.931 176.870 0.255 0.000 1.073 124 L CA 1.216 56.159 54.840 0.171 0.000 0.745 124 L CB -1.041 41.138 42.059 0.202 0.000 0.894 124 L HN 0.486 nan 8.230 nan 0.000 0.432 125 G N 0.253 109.257 108.800 0.339 0.000 2.476 125 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 125 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 125 G C 1.616 176.677 174.900 0.270 0.000 1.164 125 G CA 0.902 46.225 45.100 0.371 0.000 0.768 125 G HN 0.255 nan 8.290 nan 0.000 0.560 126 L N -0.152 121.151 121.223 0.134 0.000 2.156 126 L HA 0.096 4.436 4.340 0.001 0.000 0.208 126 L C 2.884 179.914 176.870 0.267 0.000 1.095 126 L CA 0.099 54.996 54.840 0.095 0.000 0.770 126 L CB -0.325 41.728 42.059 -0.010 0.000 0.914 126 L HN 0.177 nan 8.230 nan 0.000 0.439 127 L N -0.109 121.238 121.223 0.206 0.000 1.970 127 L HA -0.266 4.074 4.340 0.001 0.000 0.212 127 L C 2.928 179.912 176.870 0.190 0.000 1.071 127 L CA 1.576 56.533 54.840 0.195 0.000 0.751 127 L CB -0.755 41.387 42.059 0.139 0.000 0.889 127 L HN 0.287 nan 8.230 nan 0.000 0.432 128 A N -0.765 122.162 122.820 0.177 0.000 1.958 128 A HA -0.338 3.982 4.320 0.001 0.000 0.221 128 A C 2.048 179.708 177.584 0.126 0.000 1.178 128 A CA 2.345 54.466 52.037 0.140 0.000 0.642 128 A CB -0.952 18.135 19.000 0.146 0.000 0.816 128 A HN 0.636 nan 8.150 nan 0.000 0.453 129 H N -2.731 116.377 119.070 0.063 0.000 2.343 129 H HA 0.018 4.574 4.556 0.001 0.000 0.303 129 H C 1.511 176.757 175.328 -0.137 0.000 1.068 129 H CA 1.894 57.908 56.048 -0.057 0.000 1.359 129 H CB -0.113 29.592 29.762 -0.096 0.000 1.402 129 H HN 0.426 nan 8.280 nan 0.000 0.515 130 F N -0.988 119.071 119.950 0.183 0.000 2.530 130 F HA 0.058 4.585 4.527 0.001 0.000 0.292 130 F C 1.959 177.782 175.800 0.039 0.000 1.109 130 F CA 0.121 58.191 58.000 0.117 0.000 1.450 130 F CB -0.114 38.965 39.000 0.132 0.000 1.114 130 F HN 0.186 nan 8.300 nan 0.000 0.560 131 L N 1.187 122.532 121.223 0.205 0.000 2.005 131 L HA -0.016 4.324 4.340 0.001 0.000 0.207 131 L C -0.549 176.365 176.870 0.073 0.000 1.072 131 L CA 1.846 56.762 54.840 0.127 0.000 0.744 131 L CB -1.827 40.294 42.059 0.105 0.000 0.895 131 L HN -0.137 nan 8.230 nan 0.000 0.433 132 P HA -0.320 nan 4.420 nan 0.000 0.214 132 P C 1.436 178.743 177.300 0.013 0.000 1.164 132 P CA 2.674 65.781 63.100 0.011 0.000 0.942 132 P CB -0.361 31.326 31.700 -0.022 0.000 0.791 133 A N -0.448 122.374 122.820 0.003 0.000 2.019 133 A HA -0.078 4.243 4.320 0.001 0.000 0.219 133 A C 2.409 180.021 177.584 0.046 0.000 1.164 133 A CA 2.264 54.310 52.037 0.016 0.000 0.644 133 A CB -1.414 17.588 19.000 0.004 0.000 0.805 133 A HN 0.283 nan 8.150 nan 0.000 0.449 134 A N -0.307 122.555 122.820 0.071 0.000 1.872 134 A HA 0.055 4.375 4.320 0.001 0.000 0.214 134 A C 2.137 179.747 177.584 0.043 0.000 1.187 134 A CA 1.313 53.391 52.037 0.068 0.000 0.614 134 A CB -0.515 18.536 19.000 0.085 0.000 0.826 134 A HN 0.447 nan 8.150 nan 0.000 0.442 135 L N -0.930 120.316 121.223 0.038 0.000 2.056 135 L HA -0.162 4.179 4.340 0.001 0.000 0.207 135 L C 2.779 179.661 176.870 0.020 0.000 1.078 135 L CA 1.678 56.535 54.840 0.027 0.000 0.749 135 L CB -0.429 41.645 42.059 0.026 0.000 0.901 135 L HN 0.508 nan 8.230 nan 0.000 0.433 136 R N 0.556 121.067 120.500 0.018 0.000 2.080 136 R HA -0.211 4.130 4.340 0.001 0.000 0.236 136 R C 2.340 178.648 176.300 0.015 0.000 1.137 136 R CA 1.732 57.840 56.100 0.013 0.000 0.943 136 R CB -0.384 29.922 30.300 0.009 0.000 0.846 136 R HN 0.297 nan 8.270 nan 0.000 0.431 137 A N 0.726 123.557 122.820 0.019 0.000 1.948 137 A HA -0.163 4.157 4.320 0.001 0.000 0.220 137 A C 2.408 180.002 177.584 0.017 0.000 1.177 137 A CA 1.922 53.970 52.037 0.019 0.000 0.636 137 A CB -0.940 18.076 19.000 0.026 0.000 0.815 137 A HN 0.626 nan 8.150 nan 0.000 0.449 138 A N -0.427 122.403 122.820 0.017 0.000 1.858 138 A HA -0.073 4.247 4.320 0.001 0.000 0.216 138 A C 2.195 179.786 177.584 0.011 0.000 1.190 138 A CA 1.584 53.630 52.037 0.014 0.000 0.617 138 A CB -0.712 18.297 19.000 0.015 0.000 0.827 138 A HN 0.463 nan 8.150 nan 0.000 0.443 139 L N -0.446 120.784 121.223 0.011 0.000 2.042 139 L HA -0.208 4.132 4.340 0.001 0.000 0.210 139 L C 2.606 179.481 176.870 0.008 0.000 1.076 139 L CA 1.174 56.020 54.840 0.009 0.000 0.749 139 L CB -0.405 41.659 42.059 0.009 0.000 0.893 139 L HN 0.413 nan 8.230 nan 0.000 0.432 140 L N -0.880 120.348 121.223 0.008 0.000 2.043 140 L HA -0.217 4.124 4.340 0.001 0.000 0.212 140 L C 2.621 179.495 176.870 0.007 0.000 1.075 140 L CA 1.527 56.371 54.840 0.007 0.000 0.752 140 L CB -1.347 40.717 42.059 0.008 0.000 0.891 140 L HN 0.399 nan 8.230 nan 0.000 0.432 141 G N -0.399 108.406 108.800 0.008 0.000 2.475 141 G HA2 -0.254 3.706 3.960 0.001 0.000 0.220 141 G HA3 -0.254 3.706 3.960 0.001 0.000 0.220 141 G C 1.655 176.558 174.900 0.006 0.000 1.125 141 G CA 0.336 45.441 45.100 0.007 0.000 0.755 141 G HN 0.232 nan 8.290 nan 0.000 0.565 142 R N -0.284 120.220 120.500 0.006 0.000 2.307 142 R HA 0.161 4.501 4.340 0.001 0.000 0.199 142 R C 0.419 176.721 176.300 0.004 0.000 1.000 142 R CA 0.031 56.134 56.100 0.005 0.000 1.023 142 R CB -0.242 30.061 30.300 0.005 0.000 0.908 142 R HN 0.327 nan 8.270 nan 0.000 0.473 143 L N 2.435 123.661 121.223 0.005 0.000 2.260 143 L HA 0.324 4.665 4.340 0.001 0.000 0.289 143 L C 0.467 177.339 176.870 0.004 0.000 1.057 143 L CA -0.282 54.560 54.840 0.004 0.000 0.811 143 L CB 0.807 42.868 42.059 0.004 0.000 1.184 143 L HN -0.089 nan 8.230 nan 0.000 0.429 144 R N 3.329 123.831 120.500 0.003 0.000 2.562 144 R HA 0.791 5.131 4.340 0.001 0.000 0.298 144 R C -0.844 175.458 176.300 0.003 0.000 0.961 144 R CA -0.111 55.991 56.100 0.003 0.000 0.881 144 R CB 2.136 32.438 30.300 0.003 0.000 1.159 144 R HN 0.776 nan 8.270 nan 0.000 0.450 145 T N 0.000 114.556 114.554 0.003 0.000 3.816 145 T HA 0.000 4.350 4.350 0.001 0.000 0.228 145 T CA 0.000 62.102 62.100 0.003 0.000 1.349 145 T CB 0.000 68.870 68.868 0.003 0.000 0.612 145 T HN 0.000 nan 8.240 nan 0.000 0.658