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 2hbs_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPVEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.940 176.094 -0.257 0.000 1.182 1 V CA 0.000 62.098 62.300 -0.337 0.000 1.235 1 V CB 0.000 31.453 31.823 -0.617 0.000 1.184 2 H N 3.240 122.280 119.070 -0.051 0.000 4.181 2 H HA 0.389 4.945 4.556 -0.000 0.000 0.216 2 H C -0.768 174.532 175.328 -0.048 0.000 1.325 2 H CA 0.257 56.279 56.048 -0.043 0.000 1.529 2 H CB -0.756 28.988 29.762 -0.031 0.000 1.761 2 H HN 0.233 nan 8.280 nan 0.000 0.727 3 L N 2.377 123.624 121.223 0.040 0.000 2.341 3 L HA 0.228 4.568 4.340 -0.000 0.000 0.278 3 L C 0.428 177.292 176.870 -0.009 0.000 1.005 3 L CA -0.841 54.001 54.840 0.003 0.000 0.818 3 L CB 2.177 44.208 42.059 -0.048 0.000 1.259 3 L HN 0.347 nan 8.230 nan 0.000 0.418 4 T N 2.958 117.506 114.554 -0.010 0.000 2.926 4 T HA 0.061 4.411 4.350 -0.000 0.000 0.307 4 T C -1.672 173.015 174.700 -0.023 0.000 1.059 4 T CA -0.860 61.232 62.100 -0.013 0.000 1.122 4 T CB 1.089 69.949 68.868 -0.013 0.000 0.972 4 T HN 0.411 nan 8.240 nan 0.000 0.545 5 P HA -0.186 nan 4.420 nan 0.000 0.217 5 P C 1.778 179.064 177.300 -0.024 0.000 1.151 5 P CA 0.935 64.020 63.100 -0.025 0.000 0.849 5 P CB -0.232 31.457 31.700 -0.019 0.000 0.787 6 V N -2.143 117.759 119.914 -0.020 0.000 2.358 6 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 6 V C 1.960 178.040 176.094 -0.024 0.000 1.047 6 V CA 1.768 64.058 62.300 -0.018 0.000 1.035 6 V CB -1.603 30.212 31.823 -0.015 0.000 0.658 6 V HN 0.106 nan 8.190 nan 0.000 0.452 7 E N 0.490 120.672 120.200 -0.031 0.000 2.106 7 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 7 E C 2.301 178.861 176.600 -0.067 0.000 0.984 7 E CA 1.257 57.630 56.400 -0.045 0.000 0.806 7 E CB -0.180 29.494 29.700 -0.044 0.000 0.750 7 E HN 0.631 nan 8.360 nan 0.000 0.458 8 K N 0.501 120.863 120.400 -0.063 0.000 2.057 8 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 8 K C 2.386 178.952 176.600 -0.056 0.000 1.050 8 K CA 1.102 57.343 56.287 -0.077 0.000 0.935 8 K CB -0.050 32.408 32.500 -0.069 0.000 0.715 8 K HN -0.057 nan 8.250 nan 0.000 0.439 9 S N 1.113 116.794 115.700 -0.033 0.000 2.382 9 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 9 S C 2.112 176.714 174.600 0.003 0.000 1.027 9 S CA 1.187 59.380 58.200 -0.012 0.000 0.991 9 S CB -0.203 62.992 63.200 -0.008 0.000 0.823 9 S HN 0.416 nan 8.310 nan 0.000 0.469 10 A N 1.438 124.256 122.820 -0.003 0.000 1.845 10 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 10 A C 2.366 179.991 177.584 0.069 0.000 1.195 10 A CA 1.760 53.811 52.037 0.023 0.000 0.616 10 A CB -1.146 17.858 19.000 0.006 0.000 0.832 10 A HN 0.323 nan 8.150 nan 0.000 0.443 11 V N -0.129 119.772 119.914 -0.022 0.000 2.287 11 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 11 V C 2.771 178.939 176.094 0.124 0.000 1.053 11 V CA 2.593 64.833 62.300 -0.101 0.000 1.027 11 V CB -1.364 30.200 31.823 -0.430 0.000 0.646 11 V HN 0.644 nan 8.190 nan 0.000 0.447 12 T N 0.333 114.920 114.554 0.056 0.000 2.674 12 T HA -0.190 4.160 4.350 -0.000 0.000 0.265 12 T C 2.082 176.878 174.700 0.159 0.000 1.039 12 T CA 1.785 63.948 62.100 0.105 0.000 1.150 12 T CB -0.543 68.343 68.868 0.030 0.000 0.864 12 T HN 0.584 nan 8.240 nan 0.000 0.427 13 A N 1.463 124.346 122.820 0.104 0.000 1.917 13 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 13 A C 2.296 179.931 177.584 0.085 0.000 1.182 13 A CA 1.198 53.285 52.037 0.083 0.000 0.633 13 A CB -0.801 18.228 19.000 0.049 0.000 0.819 13 A HN 0.417 nan 8.150 nan 0.000 0.448 14 L N -1.516 119.773 121.223 0.110 0.000 2.109 14 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 14 L C 2.265 179.177 176.870 0.070 0.000 1.086 14 L CA 1.533 56.360 54.840 -0.021 0.000 0.760 14 L CB -0.824 41.240 42.059 0.008 0.000 0.910 14 L HN 0.781 nan 8.230 nan 0.000 0.437 15 W N 0.891 122.265 121.300 0.123 0.000 2.425 15 W HA -0.121 4.539 4.660 -0.000 0.000 0.277 15 W C 1.832 178.424 176.519 0.122 0.000 1.231 15 W CA 1.179 58.626 57.345 0.169 0.000 1.248 15 W CB -0.173 29.415 29.460 0.213 0.000 1.117 15 W HN 0.297 nan 8.180 nan 0.000 0.568 16 G N 0.581 109.492 108.800 0.184 0.000 2.559 16 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 16 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 16 G C 1.343 176.267 174.900 0.039 0.000 1.126 16 G CA 0.538 45.699 45.100 0.102 0.000 0.778 16 G HN 0.281 nan 8.290 nan 0.000 0.543 17 K N -0.222 120.204 120.400 0.044 0.000 2.358 17 K HA 0.272 4.592 4.320 -0.000 0.000 0.197 17 K C -0.065 176.586 176.600 0.085 0.000 1.025 17 K CA -0.284 56.065 56.287 0.103 0.000 1.104 17 K CB 1.412 34.046 32.500 0.224 0.000 0.855 17 K HN 0.090 nan 8.250 nan 0.000 0.531 18 V N 2.846 122.698 119.914 -0.102 0.000 2.530 18 V HA 0.044 4.164 4.120 -0.000 0.000 0.282 18 V C -0.025 175.884 176.094 -0.310 0.000 1.048 18 V CA -0.775 61.342 62.300 -0.304 0.000 0.997 18 V CB 0.914 32.234 31.823 -0.838 0.000 0.987 18 V HN 0.237 nan 8.190 nan 0.000 0.477 19 N N 4.351 122.886 118.700 -0.275 0.000 2.558 19 N HA 0.110 4.850 4.740 -0.000 0.000 0.233 19 N C 0.874 176.257 175.510 -0.212 0.000 1.038 19 N CA -0.221 52.715 53.050 -0.191 0.000 0.934 19 N CB 1.481 39.877 38.487 -0.152 0.000 1.175 19 N HN 0.505 nan 8.380 nan 0.000 0.512 20 V N 0.732 120.548 119.914 -0.163 0.000 2.546 20 V HA -0.212 3.908 4.120 -0.000 0.000 0.254 20 V C 1.264 177.320 176.094 -0.064 0.000 1.076 20 V CA 1.723 63.968 62.300 -0.092 0.000 1.087 20 V CB -0.302 31.555 31.823 0.056 0.000 0.674 20 V HN 0.416 nan 8.190 nan 0.000 0.470 21 D N 0.598 120.960 120.400 -0.062 0.000 2.084 21 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 21 D C 2.205 178.460 176.300 -0.075 0.000 0.990 21 D CA 2.030 56.000 54.000 -0.050 0.000 0.826 21 D CB -0.198 40.577 40.800 -0.041 0.000 0.971 21 D HN 0.664 nan 8.370 nan 0.000 0.453 22 E N 0.409 120.543 120.200 -0.110 0.000 2.017 22 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 22 E C 2.424 178.933 176.600 -0.152 0.000 0.997 22 E CA 1.377 57.699 56.400 -0.130 0.000 0.804 22 E CB -0.055 29.544 29.700 -0.167 0.000 0.757 22 E HN 0.231 nan 8.360 nan 0.000 0.448 23 V N -1.182 118.603 119.914 -0.215 0.000 2.626 23 V HA -0.023 4.097 4.120 -0.000 0.000 0.252 23 V C 2.046 178.070 176.094 -0.117 0.000 1.067 23 V CA 1.863 64.039 62.300 -0.207 0.000 1.081 23 V CB -1.029 30.618 31.823 -0.294 0.000 0.686 23 V HN 0.253 nan 8.190 nan 0.000 0.468 24 G N 0.879 109.628 108.800 -0.084 0.000 2.414 24 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.215 24 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.215 24 G C 1.563 176.436 174.900 -0.045 0.000 1.188 24 G CA 0.819 45.892 45.100 -0.045 0.000 0.783 24 G HN 0.739 nan 8.290 nan 0.000 0.537 25 G N 0.313 109.084 108.800 -0.048 0.000 2.418 25 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 25 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 25 G C 1.662 176.537 174.900 -0.042 0.000 1.158 25 G CA 1.099 46.175 45.100 -0.039 0.000 0.771 25 G HN 0.335 nan 8.290 nan 0.000 0.545 26 E N 0.823 120.991 120.200 -0.053 0.000 2.038 26 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 26 E C 2.974 179.547 176.600 -0.046 0.000 1.000 26 E CA 1.190 57.561 56.400 -0.048 0.000 0.803 26 E CB -0.540 29.127 29.700 -0.056 0.000 0.750 26 E HN 0.331 nan 8.360 nan 0.000 0.448 27 A N 0.901 123.690 122.820 -0.050 0.000 1.873 27 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 27 A C 2.269 179.839 177.584 -0.024 0.000 1.186 27 A CA 1.309 53.321 52.037 -0.040 0.000 0.616 27 A CB -0.629 18.339 19.000 -0.053 0.000 0.823 27 A HN 0.249 nan 8.150 nan 0.000 0.442 28 L N -0.089 121.120 121.223 -0.024 0.000 2.156 28 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 28 L C 2.376 179.223 176.870 -0.038 0.000 1.095 28 L CA 1.948 56.776 54.840 -0.020 0.000 0.770 28 L CB -0.794 41.256 42.059 -0.015 0.000 0.914 28 L HN 0.311 nan 8.230 nan 0.000 0.439 29 G N -0.749 108.029 108.800 -0.037 0.000 2.421 29 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 29 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 29 G C 1.740 176.611 174.900 -0.049 0.000 1.171 29 G CA 0.667 45.742 45.100 -0.040 0.000 0.775 29 G HN 0.357 nan 8.290 nan 0.000 0.543 30 R N -0.560 119.910 120.500 -0.050 0.000 2.115 30 R HA 0.044 4.384 4.340 -0.000 0.000 0.230 30 R C 2.459 178.721 176.300 -0.063 0.000 1.111 30 R CA 0.851 56.909 56.100 -0.069 0.000 0.976 30 R CB -0.437 29.822 30.300 -0.069 0.000 0.870 30 R HN 0.380 nan 8.270 nan 0.000 0.445 31 L N 1.265 122.483 121.223 -0.008 0.000 1.989 31 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 31 L C 1.947 178.815 176.870 -0.003 0.000 1.071 31 L CA 1.753 56.629 54.840 0.061 0.000 0.749 31 L CB -0.417 41.686 42.059 0.073 0.000 0.890 31 L HN 0.106 nan 8.230 nan 0.000 0.431 32 L N -1.604 119.600 121.223 -0.031 0.000 2.131 32 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 32 L C 2.352 179.170 176.870 -0.088 0.000 1.092 32 L CA 0.913 55.725 54.840 -0.045 0.000 0.759 32 L CB -0.710 41.328 42.059 -0.036 0.000 0.903 32 L HN 0.181 nan 8.230 nan 0.000 0.435 33 V N -0.994 118.858 119.914 -0.104 0.000 2.346 33 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 33 V C 2.319 178.289 176.094 -0.207 0.000 1.037 33 V CA 1.181 63.407 62.300 -0.123 0.000 1.029 33 V CB 0.103 31.864 31.823 -0.104 0.000 0.663 33 V HN 0.159 nan 8.190 nan 0.000 0.454 34 V N -1.429 118.293 119.914 -0.321 0.000 2.453 34 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 34 V C 0.770 176.360 176.094 -0.840 0.000 1.048 34 V CA 1.299 63.249 62.300 -0.585 0.000 1.049 34 V CB -0.569 30.802 31.823 -0.752 0.000 0.672 34 V HN 0.615 nan 8.190 nan 0.000 0.457 35 Y N 0.367 120.433 120.300 -0.389 0.000 2.747 35 Y HA 0.375 4.925 4.550 -0.000 0.000 0.362 35 Y C -1.472 173.895 175.900 -0.888 0.000 1.026 35 Y CA -3.063 54.478 58.100 -0.930 0.000 1.135 35 Y CB 0.260 38.122 38.460 -0.997 0.000 1.175 35 Y HN 0.120 nan 8.280 nan 0.000 0.643 36 P HA -0.242 nan 4.420 nan 0.000 0.218 36 P C 1.084 178.364 177.300 -0.034 0.000 1.146 36 P CA 1.961 64.990 63.100 -0.118 0.000 0.820 36 P CB -0.045 31.674 31.700 0.032 0.000 0.778 37 W N 0.969 122.309 121.300 0.067 0.000 2.611 37 W HA -0.019 4.640 4.660 -0.000 0.000 0.251 37 W C 1.576 178.089 176.519 -0.011 0.000 1.265 37 W CA 1.307 58.657 57.345 0.008 0.000 1.295 37 W CB -2.319 27.138 29.460 -0.004 0.000 1.129 37 W HN -0.040 nan 8.180 nan 0.000 0.630 38 T N -1.814 112.620 114.554 -0.200 0.000 3.085 38 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 38 T C 1.447 176.250 174.700 0.173 0.000 1.127 38 T CA 1.135 63.244 62.100 0.014 0.000 1.103 38 T CB -0.421 68.456 68.868 0.015 0.000 0.921 38 T HN 0.450 nan 8.240 nan 0.000 0.510 39 Q N 1.043 120.902 119.800 0.098 0.000 2.436 39 Q HA 0.028 4.368 4.340 -0.000 0.000 0.209 39 Q C 2.409 178.393 176.000 -0.027 0.000 0.965 39 Q CA 0.544 56.449 55.803 0.169 0.000 0.910 39 Q CB -0.267 28.526 28.738 0.091 0.000 0.980 39 Q HN 0.745 nan 8.270 nan 0.000 0.491 40 R N -0.061 120.301 120.500 -0.229 0.000 2.249 40 R HA -0.138 4.202 4.340 -0.000 0.000 0.230 40 R C 0.701 176.641 176.300 -0.599 0.000 1.121 40 R CA 1.364 57.208 56.100 -0.427 0.000 0.997 40 R CB -0.264 29.701 30.300 -0.558 0.000 0.867 40 R HN 0.183 nan 8.270 nan 0.000 0.465 41 F N -0.514 119.167 119.950 -0.448 0.000 2.749 41 F HA 0.278 4.805 4.527 0.000 0.000 0.300 41 F C 0.342 175.516 175.800 -1.042 0.000 1.103 41 F CA -0.334 57.194 58.000 -0.786 0.000 1.342 41 F CB 0.392 38.718 39.000 -1.124 0.000 1.098 41 F HN -0.123 nan 8.300 nan 0.000 0.586 42 F N -0.247 119.575 119.950 -0.213 0.000 2.908 42 F HA 0.295 4.822 4.527 -0.001 0.000 0.328 42 F C 1.207 176.857 175.800 -0.250 0.000 1.211 42 F CA -0.845 56.835 58.000 -0.534 0.000 1.291 42 F CB -0.704 37.763 39.000 -0.888 0.000 0.962 42 F HN -0.050 nan 8.300 nan 0.000 0.505 43 E N 0.194 120.379 120.200 -0.025 0.000 2.204 43 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 43 E C 2.036 178.704 176.600 0.115 0.000 0.990 43 E CA 1.545 57.970 56.400 0.041 0.000 0.821 43 E CB -0.049 29.652 29.700 0.002 0.000 0.750 43 E HN 0.408 nan 8.360 nan 0.000 0.477 44 S N 0.231 116.024 115.700 0.155 0.000 2.481 44 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 44 S C 1.472 176.315 174.600 0.406 0.000 0.996 44 S CA 0.255 58.599 58.200 0.240 0.000 0.942 44 S CB -0.181 63.161 63.200 0.238 0.000 0.768 44 S HN 0.098 nan 8.310 nan 0.000 0.520 45 F N 2.812 122.827 119.950 0.109 0.000 2.502 45 F HA 0.334 4.861 4.527 -0.000 0.000 0.298 45 F C 2.005 177.839 175.800 0.057 0.000 1.111 45 F CA -0.145 57.908 58.000 0.087 0.000 1.445 45 F CB -1.140 37.921 39.000 0.101 0.000 1.081 45 F HN 0.490 nan 8.300 nan 0.000 0.558 46 G N -0.189 108.757 108.800 0.243 0.000 2.464 46 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 46 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 46 G C -0.873 174.096 174.900 0.116 0.000 1.186 46 G CA -0.355 44.827 45.100 0.138 0.000 1.010 46 G HN 0.147 nan 8.290 nan 0.000 0.585 47 D N 1.183 121.632 120.400 0.081 0.000 2.346 47 D HA 0.468 5.108 4.640 -0.000 0.000 0.260 47 D C 1.145 177.485 176.300 0.066 0.000 1.252 47 D CA 0.276 54.313 54.000 0.061 0.000 0.895 47 D CB 0.123 40.947 40.800 0.040 0.000 1.097 47 D HN 0.480 nan 8.370 nan 0.000 0.489 48 L N 2.763 124.023 121.223 0.063 0.000 3.358 48 L HA 0.147 4.487 4.340 -0.000 0.000 0.301 48 L C 1.572 178.461 176.870 0.033 0.000 1.276 48 L CA -0.202 54.671 54.840 0.055 0.000 1.028 48 L CB 0.408 42.513 42.059 0.076 0.000 1.421 48 L HN 0.221 nan 8.230 nan 0.000 0.604 49 S N -0.272 115.445 115.700 0.028 0.000 2.423 49 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 49 S C 1.047 175.653 174.600 0.009 0.000 1.014 49 S CA 1.313 59.525 58.200 0.019 0.000 0.965 49 S CB -0.148 63.063 63.200 0.018 0.000 0.785 49 S HN 0.649 nan 8.310 nan 0.000 0.495 50 T N -2.055 112.502 114.554 0.005 0.000 2.906 50 T HA 0.458 4.807 4.350 -0.000 0.000 0.295 50 T C -2.766 171.928 174.700 -0.011 0.000 1.075 50 T CA -2.010 60.087 62.100 -0.004 0.000 1.005 50 T CB 1.807 70.673 68.868 -0.004 0.000 1.136 50 T HN -0.304 nan 8.240 nan 0.000 0.498 51 P HA -0.099 nan 4.420 nan 0.000 0.216 51 P C 0.996 178.282 177.300 -0.023 0.000 1.153 51 P CA 1.119 64.201 63.100 -0.030 0.000 0.858 51 P CB 0.050 31.727 31.700 -0.038 0.000 0.789 52 D N -1.156 119.233 120.400 -0.018 0.000 2.117 52 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 52 D C 1.989 178.284 176.300 -0.008 0.000 0.982 52 D CA 1.456 55.447 54.000 -0.014 0.000 0.828 52 D CB -0.645 40.148 40.800 -0.012 0.000 0.967 52 D HN 0.043 nan 8.370 nan 0.000 0.464 53 A N 0.646 123.464 122.820 -0.003 0.000 1.877 53 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 53 A C 2.563 180.153 177.584 0.010 0.000 1.186 53 A CA 1.306 53.346 52.037 0.006 0.000 0.620 53 A CB -0.821 18.187 19.000 0.013 0.000 0.822 53 A HN 0.131 nan 8.150 nan 0.000 0.443 54 V N 0.161 120.080 119.914 0.007 0.000 2.255 54 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 54 V C 2.704 178.797 176.094 -0.002 0.000 1.051 54 V CA 2.162 64.468 62.300 0.010 0.000 1.018 54 V CB -0.708 31.112 31.823 -0.006 0.000 0.641 54 V HN 0.515 nan 8.190 nan 0.000 0.445 55 M N 0.470 120.062 119.600 -0.014 0.000 2.213 55 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 55 M C 2.149 178.438 176.300 -0.018 0.000 1.062 55 M CA 1.980 57.268 55.300 -0.020 0.000 1.105 55 M CB -1.733 30.852 32.600 -0.025 0.000 1.385 55 M HN 0.449 nan 8.290 nan 0.000 0.417 56 G N -0.124 108.667 108.800 -0.015 0.000 2.838 56 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.210 56 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.210 56 G C 0.707 175.595 174.900 -0.020 0.000 1.153 56 G CA -0.268 44.822 45.100 -0.017 0.000 0.778 56 G HN 0.428 nan 8.290 nan 0.000 0.539 57 N N 1.660 120.352 118.700 -0.014 0.000 2.440 57 N HA 0.039 4.779 4.740 -0.000 0.000 0.265 57 N C -0.945 174.530 175.510 -0.059 0.000 1.239 57 N CA -1.189 51.848 53.050 -0.022 0.000 0.909 57 N CB 1.967 40.461 38.487 0.012 0.000 1.066 57 N HN 0.009 nan 8.380 nan 0.000 0.474 58 P HA -0.132 nan 4.420 nan 0.000 0.216 58 P C 0.579 177.773 177.300 -0.176 0.000 1.150 58 P CA 1.451 64.490 63.100 -0.102 0.000 0.837 58 P CB 0.450 32.100 31.700 -0.084 0.000 0.786 59 K N -0.251 119.959 120.400 -0.317 0.000 2.148 59 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 59 K C 2.171 178.436 176.600 -0.558 0.000 1.050 59 K CA 0.690 56.587 56.287 -0.649 0.000 0.942 59 K CB -1.335 30.384 32.500 -1.302 0.000 0.724 59 K HN -0.024 nan 8.250 nan 0.000 0.446 60 V N 1.538 121.301 119.914 -0.251 0.000 2.295 60 V HA -0.287 3.832 4.120 -0.000 0.000 0.246 60 V C 1.867 177.967 176.094 0.009 0.000 1.049 60 V CA 1.773 64.094 62.300 0.034 0.000 1.024 60 V CB -0.345 31.510 31.823 0.052 0.000 0.648 60 V HN 0.308 nan 8.190 nan 0.000 0.447 61 K N 0.312 120.688 120.400 -0.039 0.000 2.097 61 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 61 K C 2.287 178.876 176.600 -0.019 0.000 1.049 61 K CA 1.421 57.690 56.287 -0.030 0.000 0.933 61 K CB -0.401 32.075 32.500 -0.041 0.000 0.717 61 K HN 0.476 nan 8.250 nan 0.000 0.442 62 A N 1.088 123.888 122.820 -0.034 0.000 1.873 62 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 62 A C 2.001 179.625 177.584 0.067 0.000 1.186 62 A CA 1.727 53.761 52.037 -0.005 0.000 0.616 62 A CB -0.743 18.229 19.000 -0.046 0.000 0.823 62 A HN 0.330 nan 8.150 nan 0.000 0.442 63 H N -0.258 118.827 119.070 0.025 0.000 2.389 63 H HA 0.003 4.559 4.556 -0.000 0.000 0.299 63 H C 2.151 177.537 175.328 0.098 0.000 1.081 63 H CA 1.514 57.641 56.048 0.133 0.000 1.345 63 H CB -0.546 29.394 29.762 0.298 0.000 1.393 63 H HN 0.356 nan 8.280 nan 0.000 0.520 64 G N 0.443 109.244 108.800 0.002 0.000 2.418 64 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 64 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 64 G C 1.716 176.589 174.900 -0.044 0.000 1.158 64 G CA 0.874 45.946 45.100 -0.047 0.000 0.771 64 G HN 0.478 nan 8.290 nan 0.000 0.545 65 K N 0.639 121.027 120.400 -0.019 0.000 2.026 65 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 65 K C 2.390 179.003 176.600 0.021 0.000 1.048 65 K CA 1.619 57.909 56.287 0.005 0.000 0.929 65 K CB -0.261 32.244 32.500 0.008 0.000 0.713 65 K HN 0.287 nan 8.250 nan 0.000 0.439 66 K N 0.489 120.887 120.400 -0.003 0.000 2.009 66 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 66 K C 1.998 178.605 176.600 0.012 0.000 1.049 66 K CA 1.737 58.033 56.287 0.015 0.000 0.929 66 K CB -0.127 32.385 32.500 0.020 0.000 0.714 66 K HN 0.044 nan 8.250 nan 0.000 0.440 67 V N 1.835 121.689 119.914 -0.100 0.000 2.255 67 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 67 V C 2.417 178.572 176.094 0.102 0.000 1.051 67 V CA 1.512 63.791 62.300 -0.035 0.000 1.018 67 V CB -0.416 31.331 31.823 -0.127 0.000 0.641 67 V HN 0.414 nan 8.190 nan 0.000 0.445 68 L N 0.498 121.782 121.223 0.101 0.000 2.201 68 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 68 L C 2.505 179.574 176.870 0.333 0.000 1.105 68 L CA 2.173 57.150 54.840 0.229 0.000 0.775 68 L CB -1.802 40.357 42.059 0.167 0.000 0.913 68 L HN 0.486 nan 8.230 nan 0.000 0.440 69 G N -0.868 108.064 108.800 0.220 0.000 2.408 69 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 69 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 69 G C 1.724 176.764 174.900 0.235 0.000 1.150 69 G CA 0.758 45.988 45.100 0.217 0.000 0.776 69 G HN 0.473 nan 8.290 nan 0.000 0.542 70 A N 0.334 123.295 122.820 0.235 0.000 1.929 70 A HA 0.145 4.465 4.320 -0.000 0.000 0.216 70 A C 2.130 179.932 177.584 0.363 0.000 1.176 70 A CA 1.334 53.537 52.037 0.278 0.000 0.628 70 A CB -0.515 18.653 19.000 0.280 0.000 0.816 70 A HN 0.370 nan 8.150 nan 0.000 0.444 71 F N 0.770 120.830 119.950 0.182 0.000 2.126 71 F HA -0.164 4.363 4.527 0.000 0.000 0.299 71 F C 2.681 178.505 175.800 0.040 0.000 1.096 71 F CA 1.831 59.904 58.000 0.121 0.000 1.255 71 F CB -0.303 38.726 39.000 0.048 0.000 0.997 71 F HN 0.232 nan 8.300 nan 0.000 0.479 72 S N -0.399 115.465 115.700 0.272 0.000 2.382 72 S HA -0.249 4.221 4.470 -0.000 0.000 0.228 72 S C 1.849 176.446 174.600 -0.005 0.000 1.027 72 S CA 1.794 60.087 58.200 0.155 0.000 0.991 72 S CB -0.657 62.844 63.200 0.501 0.000 0.823 72 S HN 0.581 nan 8.310 nan 0.000 0.469 73 D N 0.138 120.572 120.400 0.057 0.000 2.178 73 D HA 0.033 4.673 4.640 -0.000 0.000 0.202 73 D C 1.970 178.222 176.300 -0.080 0.000 0.974 73 D CA 1.221 55.230 54.000 0.015 0.000 0.841 73 D CB -0.716 40.117 40.800 0.055 0.000 0.953 73 D HN 0.460 nan 8.370 nan 0.000 0.478 74 G N 0.120 108.835 108.800 -0.142 0.000 2.408 74 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 74 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 74 G C 1.695 176.415 174.900 -0.299 0.000 1.150 74 G CA 0.207 45.151 45.100 -0.261 0.000 0.776 74 G HN 0.324 nan 8.290 nan 0.000 0.542 75 L N 0.551 121.526 121.223 -0.414 0.000 2.275 75 L HA 0.007 4.347 4.340 -0.000 0.000 0.215 75 L C 3.099 179.780 176.870 -0.315 0.000 1.119 75 L CA 0.755 55.337 54.840 -0.430 0.000 0.790 75 L CB -0.175 41.530 42.059 -0.590 0.000 0.919 75 L HN 0.325 nan 8.230 nan 0.000 0.443 76 A N -1.957 120.669 122.820 -0.323 0.000 2.208 76 A HA -0.047 4.273 4.320 -0.000 0.000 0.209 76 A C 0.845 178.020 177.584 -0.682 0.000 1.161 76 A CA 0.527 52.301 52.037 -0.439 0.000 0.782 76 A CB -0.238 18.487 19.000 -0.458 0.000 0.816 76 A HN 0.427 nan 8.150 nan 0.000 0.477 77 H N -0.819 118.133 119.070 -0.196 0.000 2.624 77 H HA 0.212 4.768 4.556 -0.000 0.000 0.233 77 H C 0.117 175.321 175.328 -0.207 0.000 1.376 77 H CA -0.511 55.420 56.048 -0.195 0.000 1.137 77 H CB 0.444 30.067 29.762 -0.232 0.000 1.867 77 H HN 0.194 nan 8.280 nan 0.000 0.547 78 L N 1.681 122.823 121.223 -0.135 0.000 2.456 78 L HA -0.111 4.229 4.340 -0.000 0.000 0.224 78 L C 1.953 178.749 176.870 -0.123 0.000 1.148 78 L CA 1.392 56.142 54.840 -0.149 0.000 0.825 78 L CB -0.236 41.721 42.059 -0.169 0.000 0.937 78 L HN 0.461 nan 8.230 nan 0.000 0.450 79 D N -2.099 118.247 120.400 -0.090 0.000 2.349 79 D HA -0.100 4.540 4.640 -0.000 0.000 0.215 79 D C 0.662 176.913 176.300 -0.082 0.000 1.016 79 D CA 0.189 54.142 54.000 -0.079 0.000 0.870 79 D CB -0.231 40.536 40.800 -0.055 0.000 0.917 79 D HN 0.427 nan 8.370 nan 0.000 0.524 80 N N 0.221 118.866 118.700 -0.091 0.000 2.732 80 N HA 0.108 4.848 4.740 -0.000 0.000 0.230 80 N C 0.528 175.943 175.510 -0.157 0.000 1.487 80 N CA -0.148 52.834 53.050 -0.114 0.000 0.765 80 N CB 0.499 38.920 38.487 -0.110 0.000 1.384 80 N HN -0.106 nan 8.380 nan 0.000 0.530 81 L N 0.812 121.945 121.223 -0.150 0.000 2.072 81 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 81 L C 2.262 179.060 176.870 -0.120 0.000 1.079 81 L CA 1.139 55.901 54.840 -0.130 0.000 0.752 81 L CB -0.096 41.927 42.059 -0.060 0.000 0.906 81 L HN 0.344 nan 8.230 nan 0.000 0.436 82 K N -0.156 120.123 120.400 -0.201 0.000 2.097 82 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 82 K C 2.092 178.641 176.600 -0.084 0.000 1.050 82 K CA 1.263 57.331 56.287 -0.365 0.000 0.938 82 K CB -0.390 31.830 32.500 -0.466 0.000 0.718 82 K HN 0.370 nan 8.250 nan 0.000 0.442 83 G N 0.604 109.354 108.800 -0.083 0.000 2.402 83 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 83 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 83 G C 1.486 176.317 174.900 -0.115 0.000 1.162 83 G CA 1.098 46.163 45.100 -0.057 0.000 0.777 83 G HN 0.197 nan 8.290 nan 0.000 0.539 84 T N 0.901 115.307 114.554 -0.247 0.000 2.788 84 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 84 T C 1.560 176.024 174.700 -0.393 0.000 1.044 84 T CA 0.805 62.647 62.100 -0.429 0.000 1.139 84 T CB -0.238 68.228 68.868 -0.670 0.000 0.867 84 T HN 0.209 nan 8.240 nan 0.000 0.454 85 F N 0.760 120.687 119.950 -0.037 0.000 2.693 85 F HA 0.545 5.072 4.527 0.000 0.000 0.303 85 F C 1.983 177.860 175.800 0.128 0.000 1.097 85 F CA -1.076 56.931 58.000 0.010 0.000 1.330 85 F CB -0.762 38.209 39.000 -0.048 0.000 1.067 85 F HN 0.081 nan 8.300 nan 0.000 0.565 86 A N 0.036 123.029 122.820 0.289 0.000 1.873 86 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 86 A C 2.363 180.019 177.584 0.121 0.000 1.193 86 A CA 2.646 54.827 52.037 0.240 0.000 0.629 86 A CB -1.169 17.917 19.000 0.144 0.000 0.826 86 A HN 0.307 nan 8.150 nan 0.000 0.447 87 T N 0.305 114.918 114.554 0.098 0.000 2.708 87 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 87 T C 1.817 176.584 174.700 0.112 0.000 1.037 87 T CA 1.470 63.614 62.100 0.073 0.000 1.146 87 T CB -0.378 68.521 68.868 0.050 0.000 0.865 87 T HN 0.352 nan 8.240 nan 0.000 0.435 88 L N 0.716 122.050 121.223 0.185 0.000 2.083 88 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 88 L C 2.864 179.918 176.870 0.306 0.000 1.083 88 L CA 0.979 55.976 54.840 0.262 0.000 0.752 88 L CB -0.505 41.732 42.059 0.297 0.000 0.899 88 L HN 0.293 nan 8.230 nan 0.000 0.433 89 S N -0.322 115.505 115.700 0.212 0.000 2.356 89 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 89 S C 1.841 176.494 174.600 0.088 0.000 1.032 89 S CA 1.363 59.690 58.200 0.210 0.000 1.005 89 S CB -0.073 63.251 63.200 0.206 0.000 0.867 89 S HN 0.414 nan 8.310 nan 0.000 0.449 90 E N 0.418 120.630 120.200 0.019 0.000 2.110 90 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 90 E C 2.157 178.709 176.600 -0.081 0.000 0.988 90 E CA 1.071 57.440 56.400 -0.051 0.000 0.804 90 E CB -0.279 29.406 29.700 -0.025 0.000 0.745 90 E HN 0.486 nan 8.360 nan 0.000 0.458 91 L N 0.372 121.584 121.223 -0.017 0.000 2.017 91 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 91 L C 2.174 178.956 176.870 -0.147 0.000 1.073 91 L CA 1.551 56.348 54.840 -0.072 0.000 0.745 91 L CB -0.134 41.905 42.059 -0.034 0.000 0.894 91 L HN 0.148 nan 8.230 nan 0.000 0.432 92 H N -2.259 116.779 119.070 -0.053 0.000 2.457 92 H HA -0.176 4.379 4.556 -0.000 0.000 0.294 92 H C 2.212 177.449 175.328 -0.152 0.000 1.064 92 H CA 1.551 57.606 56.048 0.011 0.000 1.330 92 H CB -0.240 29.713 29.762 0.318 0.000 1.395 92 H HN 0.484 nan 8.280 nan 0.000 0.541 93 C N 0.226 119.291 119.300 -0.392 0.000 2.631 93 C HA -0.071 4.389 4.460 -0.000 0.000 0.283 93 C C 2.240 176.971 174.990 -0.432 0.000 1.295 93 C CA 0.863 59.425 59.018 -0.759 0.000 1.697 93 C CB -0.400 26.575 27.740 -1.276 0.000 2.128 93 C HN 0.538 nan 8.230 nan 0.000 0.503 94 D N 0.571 120.764 120.400 -0.346 0.000 2.123 94 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 94 D C 2.132 178.180 176.300 -0.420 0.000 0.976 94 D CA 1.348 55.191 54.000 -0.262 0.000 0.831 94 D CB -0.272 40.465 40.800 -0.104 0.000 0.974 94 D HN 0.488 nan 8.370 nan 0.000 0.469 95 K N 0.023 120.183 120.400 -0.399 0.000 2.121 95 K HA 0.209 4.529 4.320 -0.000 0.000 0.203 95 K C 2.202 178.490 176.600 -0.521 0.000 1.041 95 K CA 0.297 56.358 56.287 -0.376 0.000 0.969 95 K CB -0.171 32.211 32.500 -0.197 0.000 0.799 95 K HN 0.035 nan 8.250 nan 0.000 0.456 96 L N -0.373 120.586 121.223 -0.441 0.000 2.270 96 L HA 0.096 4.436 4.340 -0.000 0.000 0.210 96 L C -0.326 176.438 176.870 -0.177 0.000 1.104 96 L CA 0.302 54.964 54.840 -0.297 0.000 0.804 96 L CB -0.732 41.140 42.059 -0.312 0.000 0.937 96 L HN 0.430 nan 8.230 nan 0.000 0.450 97 H N -1.655 117.401 119.070 -0.024 0.000 2.748 97 H HA -0.098 4.458 4.556 -0.000 0.000 0.322 97 H C -0.559 174.837 175.328 0.112 0.000 1.208 97 H CA -0.205 55.874 56.048 0.050 0.000 1.151 97 H CB -2.126 27.678 29.762 0.071 0.000 1.505 97 H HN 0.036 nan 8.280 nan 0.000 0.429 98 V N 1.140 121.107 119.914 0.087 0.000 2.385 98 V HA 0.059 4.179 4.120 -0.000 0.000 0.269 98 V C 0.825 176.940 176.094 0.035 0.000 1.043 98 V CA -0.518 61.700 62.300 -0.136 0.000 0.906 98 V CB 1.396 33.042 31.823 -0.296 0.000 0.995 98 V HN 0.436 nan 8.190 nan 0.000 0.467 99 D N 7.578 128.022 120.400 0.074 0.000 2.434 99 D HA 0.072 4.712 4.640 -0.000 0.000 0.252 99 D C -1.478 174.596 176.300 -0.376 0.000 1.185 99 D CA -1.625 52.356 54.000 -0.033 0.000 0.886 99 D CB 1.744 42.583 40.800 0.065 0.000 1.148 99 D HN 0.230 nan 8.370 nan 0.000 0.483 100 P HA -0.176 nan 4.420 nan 0.000 0.218 100 P C 0.979 177.986 177.300 -0.488 0.000 1.146 100 P CA 0.962 63.651 63.100 -0.686 0.000 0.813 100 P CB 0.261 31.690 31.700 -0.451 0.000 0.778 101 E N 0.321 120.354 120.200 -0.279 0.000 2.171 101 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 101 E C 1.541 178.039 176.600 -0.169 0.000 0.997 101 E CA 1.739 58.050 56.400 -0.148 0.000 0.810 101 E CB -1.136 28.527 29.700 -0.061 0.000 0.738 101 E HN 0.258 nan 8.360 nan 0.000 0.467 102 N N -0.985 117.549 118.700 -0.275 0.000 2.149 102 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 102 N C 1.280 176.712 175.510 -0.131 0.000 1.019 102 N CA 1.543 54.469 53.050 -0.207 0.000 0.857 102 N CB -0.276 38.080 38.487 -0.218 0.000 0.997 102 N HN 0.171 nan 8.380 nan 0.000 0.426 103 F N 0.989 120.915 119.950 -0.040 0.000 2.171 103 F HA -0.027 4.501 4.527 0.000 0.000 0.300 103 F C 2.111 177.887 175.800 -0.040 0.000 1.090 103 F CA 0.821 58.786 58.000 -0.059 0.000 1.293 103 F CB -0.588 38.348 39.000 -0.107 0.000 1.013 103 F HN -0.002 nan 8.300 nan 0.000 0.486 104 R N 0.201 120.762 120.500 0.103 0.000 2.073 104 R HA -0.053 4.287 4.340 -0.000 0.000 0.229 104 R C 2.219 178.521 176.300 0.005 0.000 1.120 104 R CA 1.118 57.250 56.100 0.053 0.000 0.967 104 R CB -0.733 29.579 30.300 0.020 0.000 0.862 104 R HN 0.305 nan 8.270 nan 0.000 0.436 105 L N 0.571 121.755 121.223 -0.066 0.000 2.046 105 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 105 L C 2.413 179.259 176.870 -0.039 0.000 1.077 105 L CA 0.717 55.453 54.840 -0.174 0.000 0.747 105 L CB -0.407 41.429 42.059 -0.371 0.000 0.896 105 L HN 0.170 nan 8.230 nan 0.000 0.432 106 L N 0.190 121.426 121.223 0.022 0.000 2.093 106 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 106 L C 2.331 179.222 176.870 0.035 0.000 1.085 106 L CA 1.941 56.812 54.840 0.053 0.000 0.755 106 L CB -0.934 41.178 42.059 0.088 0.000 0.904 106 L HN 0.117 nan 8.230 nan 0.000 0.435 107 G N -0.659 108.173 108.800 0.054 0.000 2.418 107 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.217 107 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.217 107 G C 1.445 176.391 174.900 0.075 0.000 1.158 107 G CA 0.809 45.946 45.100 0.063 0.000 0.771 107 G HN 0.442 nan 8.290 nan 0.000 0.545 108 N N 0.318 119.065 118.700 0.078 0.000 2.188 108 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 108 N C 2.342 177.910 175.510 0.097 0.000 1.018 108 N CA 0.960 54.069 53.050 0.098 0.000 0.858 108 N CB -0.390 38.154 38.487 0.095 0.000 0.989 108 N HN 0.188 nan 8.380 nan 0.000 0.426 109 V N 1.497 121.468 119.914 0.095 0.000 2.343 109 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 109 V C 2.364 178.468 176.094 0.017 0.000 1.051 109 V CA 0.980 63.327 62.300 0.078 0.000 1.036 109 V CB -0.492 31.389 31.823 0.096 0.000 0.654 109 V HN 0.193 nan 8.190 nan 0.000 0.451 110 L N 0.071 121.293 121.223 -0.003 0.000 2.046 110 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 110 L C 2.364 179.203 176.870 -0.052 0.000 1.077 110 L CA 1.872 56.684 54.840 -0.047 0.000 0.747 110 L CB -0.629 41.369 42.059 -0.102 0.000 0.896 110 L HN 0.137 nan 8.230 nan 0.000 0.432 111 V N -1.098 118.826 119.914 0.017 0.000 2.287 111 V HA -0.367 3.753 4.120 -0.000 0.000 0.248 111 V C 2.668 178.707 176.094 -0.091 0.000 1.053 111 V CA 1.928 64.247 62.300 0.033 0.000 1.027 111 V CB -0.921 31.032 31.823 0.216 0.000 0.646 111 V HN 0.638 nan 8.190 nan 0.000 0.447 112 C N -0.628 118.662 119.300 -0.016 0.000 2.413 112 C HA -0.113 4.346 4.460 -0.000 0.000 0.276 112 C C 2.754 177.703 174.990 -0.069 0.000 1.248 112 C CA 0.894 59.897 59.018 -0.024 0.000 1.742 112 C CB -0.892 26.849 27.740 0.001 0.000 2.017 112 C HN 0.453 nan 8.230 nan 0.000 0.481 113 V N 0.948 120.815 119.914 -0.078 0.000 2.427 113 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 113 V C 2.291 178.312 176.094 -0.121 0.000 1.051 113 V CA 1.718 63.984 62.300 -0.056 0.000 1.048 113 V CB -0.566 31.219 31.823 -0.064 0.000 0.666 113 V HN 0.563 nan 8.190 nan 0.000 0.456 114 L N -0.036 121.014 121.223 -0.289 0.000 2.093 114 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 114 L C 2.718 179.255 176.870 -0.553 0.000 1.085 114 L CA 1.349 55.946 54.840 -0.405 0.000 0.755 114 L CB -0.810 40.790 42.059 -0.766 0.000 0.904 114 L HN 0.356 nan 8.230 nan 0.000 0.435 115 A N -0.721 121.675 122.820 -0.706 0.000 1.873 115 A HA -0.266 4.054 4.320 -0.000 0.000 0.215 115 A C 2.285 179.851 177.584 -0.029 0.000 1.186 115 A CA 1.594 53.447 52.037 -0.306 0.000 0.616 115 A CB -0.969 18.004 19.000 -0.046 0.000 0.823 115 A HN 0.499 nan 8.150 nan 0.000 0.442 116 H N -1.793 117.205 119.070 -0.120 0.000 2.319 116 H HA -0.240 4.316 4.556 0.000 0.000 0.299 116 H C 2.143 177.404 175.328 -0.111 0.000 1.092 116 H CA 2.219 58.216 56.048 -0.084 0.000 1.302 116 H CB -0.146 29.569 29.762 -0.078 0.000 1.373 116 H HN 0.717 nan 8.280 nan 0.000 0.497 117 H N -0.708 118.129 119.070 -0.389 0.000 2.395 117 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 117 H C 1.535 176.475 175.328 -0.647 0.000 1.070 117 H CA 1.904 57.588 56.048 -0.607 0.000 1.356 117 H CB -0.113 29.246 29.762 -0.672 0.000 1.401 117 H HN 0.236 nan 8.280 nan 0.000 0.524 118 F N -0.329 119.540 119.950 -0.135 0.000 2.698 118 F HA 0.223 4.749 4.527 -0.000 0.000 0.295 118 F C 2.039 177.812 175.800 -0.045 0.000 1.124 118 F CA 0.689 58.639 58.000 -0.083 0.000 1.426 118 F CB -0.071 38.955 39.000 0.043 0.000 1.120 118 F HN 0.457 nan 8.300 nan 0.000 0.583 119 G N 1.675 110.529 108.800 0.089 0.000 2.556 119 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.283 119 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.283 119 G C 1.290 176.285 174.900 0.158 0.000 1.177 119 G CA 0.600 45.750 45.100 0.083 0.000 0.978 119 G HN 0.438 nan 8.290 nan 0.000 0.554 120 K N 0.820 121.287 120.400 0.112 0.000 2.280 120 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 120 K C 1.999 178.677 176.600 0.129 0.000 1.047 120 K CA 2.066 58.417 56.287 0.108 0.000 0.942 120 K CB -0.162 32.378 32.500 0.067 0.000 0.739 120 K HN 0.624 nan 8.250 nan 0.000 0.457 121 E N 0.299 120.601 120.200 0.170 0.000 2.110 121 E HA -0.130 4.219 4.350 -0.000 0.000 0.193 121 E C -0.039 176.667 176.600 0.176 0.000 0.988 121 E CA 0.562 57.057 56.400 0.157 0.000 0.804 121 E CB -0.063 29.753 29.700 0.192 0.000 0.745 121 E HN 0.276 nan 8.360 nan 0.000 0.458 122 F N 2.820 122.817 119.950 0.078 0.000 2.678 122 F HA 0.004 4.531 4.527 -0.000 0.000 0.358 122 F C 0.532 176.368 175.800 0.059 0.000 1.256 122 F CA -0.180 57.856 58.000 0.059 0.000 1.278 122 F CB -0.545 38.511 39.000 0.094 0.000 1.681 122 F HN -0.204 nan 8.300 nan 0.000 0.661 123 T N 1.513 116.009 114.554 -0.097 0.000 2.813 123 T HA 0.177 4.527 4.350 -0.000 0.000 0.297 123 T C -1.558 173.036 174.700 -0.176 0.000 1.036 123 T CA -1.455 60.594 62.100 -0.085 0.000 1.044 123 T CB 1.090 69.927 68.868 -0.052 0.000 0.993 123 T HN 0.148 nan 8.240 nan 0.000 0.535 124 P HA -0.045 nan 4.420 nan 0.000 0.216 124 P C -1.203 176.038 177.300 -0.098 0.000 1.150 124 P CA 1.175 64.230 63.100 -0.075 0.000 0.843 124 P CB -0.890 30.796 31.700 -0.023 0.000 0.787 125 P HA -0.031 nan 4.420 nan 0.000 0.220 125 P C 1.577 178.817 177.300 -0.100 0.000 1.152 125 P CA 0.997 64.054 63.100 -0.071 0.000 0.812 125 P CB -0.249 31.423 31.700 -0.046 0.000 0.792 126 V N 0.960 120.773 119.914 -0.169 0.000 2.427 126 V HA -0.218 3.901 4.120 -0.000 0.000 0.248 126 V C 3.026 178.966 176.094 -0.255 0.000 1.051 126 V CA 1.853 64.045 62.300 -0.180 0.000 1.048 126 V CB -1.259 30.419 31.823 -0.242 0.000 0.666 126 V HN 0.174 nan 8.190 nan 0.000 0.456 127 Q N 0.100 119.587 119.800 -0.521 0.000 2.084 127 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 127 Q C 2.252 178.253 176.000 0.001 0.000 0.978 127 Q CA 1.979 57.557 55.803 -0.376 0.000 0.844 127 Q CB -0.243 28.336 28.738 -0.264 0.000 0.898 127 Q HN 0.619 nan 8.270 nan 0.000 0.426 128 A N 0.853 123.659 122.820 -0.023 0.000 1.902 128 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 128 A C 2.296 179.902 177.584 0.038 0.000 1.181 128 A CA 1.702 53.752 52.037 0.021 0.000 0.623 128 A CB -0.945 18.053 19.000 -0.004 0.000 0.818 128 A HN 0.569 nan 8.150 nan 0.000 0.443 129 A N -1.543 121.286 122.820 0.015 0.000 1.902 129 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 129 A C 2.092 179.660 177.584 -0.028 0.000 1.181 129 A CA 1.601 53.624 52.037 -0.024 0.000 0.623 129 A CB -0.804 18.159 19.000 -0.063 0.000 0.818 129 A HN 0.587 nan 8.150 nan 0.000 0.443 130 Y N 0.068 120.411 120.300 0.072 0.000 2.352 130 Y HA -0.160 4.390 4.550 -0.000 0.000 0.292 130 Y C 2.790 178.790 175.900 0.165 0.000 1.136 130 Y CA 1.554 59.757 58.100 0.171 0.000 1.227 130 Y CB 0.037 38.691 38.460 0.323 0.000 0.991 130 Y HN 0.323 nan 8.280 nan 0.000 0.545 131 Q N 0.387 120.338 119.800 0.252 0.000 2.119 131 Q HA -0.166 4.173 4.340 -0.000 0.000 0.201 131 Q C 1.920 178.002 176.000 0.136 0.000 0.972 131 Q CA 1.298 57.214 55.803 0.187 0.000 0.847 131 Q CB -0.185 28.636 28.738 0.138 0.000 0.903 131 Q HN 0.516 nan 8.270 nan 0.000 0.433 132 K N -0.068 120.392 120.400 0.100 0.000 2.062 132 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 132 K C 2.234 178.879 176.600 0.075 0.000 1.051 132 K CA 0.898 57.241 56.287 0.093 0.000 0.941 132 K CB -0.013 32.540 32.500 0.089 0.000 0.719 132 K HN -0.049 nan 8.250 nan 0.000 0.440 133 V N 1.051 120.984 119.914 0.031 0.000 2.295 133 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 133 V C 2.224 178.369 176.094 0.084 0.000 1.049 133 V CA 1.524 63.812 62.300 -0.019 0.000 1.024 133 V CB -0.274 31.473 31.823 -0.127 0.000 0.648 133 V HN 0.114 nan 8.190 nan 0.000 0.447 134 V N -0.109 119.933 119.914 0.213 0.000 2.407 134 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 134 V C 2.598 178.785 176.094 0.156 0.000 1.055 134 V CA 2.071 64.533 62.300 0.270 0.000 1.049 134 V CB -0.645 31.338 31.823 0.266 0.000 0.662 134 V HN 0.571 nan 8.190 nan 0.000 0.455 135 A N -0.187 122.705 122.820 0.119 0.000 1.897 135 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 135 A C 2.378 179.997 177.584 0.057 0.000 1.181 135 A CA 1.700 53.790 52.037 0.089 0.000 0.620 135 A CB -1.101 17.955 19.000 0.093 0.000 0.821 135 A HN 0.529 nan 8.150 nan 0.000 0.443 136 G N -0.508 108.315 108.800 0.038 0.000 2.418 136 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.217 136 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.217 136 G C 1.510 176.377 174.900 -0.054 0.000 1.158 136 G CA 1.215 46.300 45.100 -0.023 0.000 0.771 136 G HN 0.292 nan 8.290 nan 0.000 0.545 137 V N 1.531 121.411 119.914 -0.056 0.000 2.343 137 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 137 V C 3.329 179.297 176.094 -0.209 0.000 1.051 137 V CA 2.037 64.251 62.300 -0.143 0.000 1.036 137 V CB -0.773 30.973 31.823 -0.128 0.000 0.654 137 V HN 0.474 nan 8.190 nan 0.000 0.451 138 A N 0.194 122.966 122.820 -0.081 0.000 1.933 138 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 138 A C 2.054 179.616 177.584 -0.037 0.000 1.175 138 A CA 1.947 53.955 52.037 -0.049 0.000 0.628 138 A CB -0.596 18.458 19.000 0.090 0.000 0.814 138 A HN 0.597 nan 8.150 nan 0.000 0.444 139 N N 0.332 119.020 118.700 -0.021 0.000 2.216 139 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 139 N C 1.852 177.348 175.510 -0.024 0.000 1.017 139 N CA 1.386 54.436 53.050 -0.000 0.000 0.861 139 N CB -0.479 38.011 38.487 0.005 0.000 0.986 139 N HN 0.468 nan 8.380 nan 0.000 0.428 140 A N 0.874 123.636 122.820 -0.095 0.000 1.930 140 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 140 A C 2.261 179.869 177.584 0.040 0.000 1.175 140 A CA 0.773 52.724 52.037 -0.144 0.000 0.627 140 A CB -0.533 18.458 19.000 -0.014 0.000 0.815 140 A HN 0.199 nan 8.150 nan 0.000 0.443 141 L N -1.278 119.847 121.223 -0.163 0.000 2.395 141 L HA -0.001 4.339 4.340 -0.000 0.000 0.218 141 L C 2.512 179.419 176.870 0.062 0.000 1.130 141 L CA 0.713 55.392 54.840 -0.268 0.000 0.826 141 L CB -0.087 41.347 42.059 -1.042 0.000 0.941 141 L HN 0.416 nan 8.230 nan 0.000 0.451 142 A N -1.258 121.636 122.820 0.123 0.000 2.308 142 A HA -0.058 4.261 4.320 -0.000 0.000 0.217 142 A C 1.992 179.745 177.584 0.281 0.000 1.216 142 A CA 0.025 52.129 52.037 0.111 0.000 0.864 142 A CB -0.531 18.457 19.000 -0.021 0.000 0.902 142 A HN 0.529 nan 8.150 nan 0.000 0.499 143 H N 0.150 119.311 119.070 0.152 0.000 2.457 143 H HA 0.039 4.595 4.556 -0.000 0.000 0.294 143 H C 0.463 175.911 175.328 0.199 0.000 1.064 143 H CA 1.488 57.624 56.048 0.147 0.000 1.330 143 H CB -0.095 29.721 29.762 0.090 0.000 1.395 143 H HN 0.199 nan 8.280 nan 0.000 0.541 144 K N 0.663 121.013 120.400 -0.083 0.000 2.417 144 K HA 0.053 4.373 4.320 -0.000 0.000 0.196 144 K C -0.365 176.350 176.600 0.192 0.000 1.023 144 K CA -0.352 55.895 56.287 -0.067 0.000 1.122 144 K CB -0.338 32.057 32.500 -0.176 0.000 0.850 144 K HN 0.252 nan 8.250 nan 0.000 0.521 145 Y N 2.194 122.554 120.300 0.099 0.000 2.480 145 Y HA -0.005 4.545 4.550 -0.000 0.000 0.338 145 Y C 1.458 177.443 175.900 0.142 0.000 1.220 145 Y CA 0.157 58.312 58.100 0.092 0.000 1.430 145 Y CB 0.418 38.917 38.460 0.065 0.000 1.311 145 Y HN 0.222 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.147 119.070 0.128 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.098 56.048 0.083 0.000 1.023 146 H CB 0.000 29.782 29.762 0.033 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496