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 3oyr_1_B DATA FIRST_RESID 8 DATA SEQUENCE PRKSGSVDRL VRLAEADMAG VNRLITDRMQ SDVAIIPALA EHLIAAGGKR DATA SEQUENCE LRPLMTVAAA RLAGADNDHF QKLAAAVEFI HTATLLHDDV VDGSQLRRGK DATA SEQUENCE VAAHLIWGGA QSVLVGDFLF ARAFELMVET NSMKALEILA RASRVIAEGE DATA SEQUENCE VLQLMRSHDL NLSQAVYLEI IQAKTAELFA AASEAGAVSA GVDVAKSEAL DATA SEQUENCE RDYGLNLGLA FQLADDALDY GGATETLGKN AGDDFREGKA TLPLLLAIAR DATA SEQUENCE SGPREAEFWE RAIGRREQTE ADFRRARELI IGSGALDATL DLAADYADKA DATA SEQUENCE KAALAMFPAN DWREALEELA DFAVSRRA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.305 177.300 0.008 0.000 1.155 8 P CA 0.000 63.103 63.100 0.005 0.000 0.800 8 P CB 0.000 31.703 31.700 0.005 0.000 0.726 9 R N 0.956 121.461 120.500 0.009 0.000 2.582 9 R HA 0.548 4.884 4.340 -0.005 0.000 0.271 9 R C -0.176 176.137 176.300 0.021 0.000 1.078 9 R CA -0.752 55.357 56.100 0.014 0.000 1.127 9 R CB 1.278 31.585 30.300 0.012 0.000 1.038 9 R HN 0.234 nan 8.270 nan 0.000 0.500 10 K N 1.140 121.557 120.400 0.028 0.000 2.485 10 K HA -0.031 4.286 4.320 -0.005 0.000 0.277 10 K C 0.766 177.395 176.600 0.049 0.000 0.990 10 K CA 0.114 56.423 56.287 0.037 0.000 0.994 10 K CB 0.835 33.359 32.500 0.041 0.000 0.906 10 K HN 0.598 nan 8.250 nan 0.000 0.488 11 S N 1.486 117.220 115.700 0.058 0.000 2.371 11 S HA -0.025 4.442 4.470 -0.005 0.000 0.224 11 S C 0.950 175.631 174.600 0.135 0.000 1.029 11 S CA 0.851 59.100 58.200 0.081 0.000 0.978 11 S CB -0.325 62.925 63.200 0.084 0.000 0.833 11 S HN 1.020 nan 8.310 nan 0.000 0.466 12 G N 0.972 109.847 108.800 0.125 0.000 2.697 12 G HA2 -0.099 3.858 3.960 -0.005 0.000 0.240 12 G HA3 -0.099 3.858 3.960 -0.005 0.000 0.240 12 G C -0.270 174.740 174.900 0.184 0.000 1.346 12 G CA -0.271 44.920 45.100 0.152 0.000 0.887 12 G HN 1.499 nan 8.290 nan 0.000 0.569 13 S N -3.338 112.432 115.700 0.116 0.000 2.627 13 S HA 0.642 5.109 4.470 -0.005 0.000 0.268 13 S C 0.516 174.905 174.600 -0.353 0.000 1.130 13 S CA 0.411 58.550 58.200 -0.102 0.000 0.819 13 S CB 1.217 64.376 63.200 -0.068 0.000 1.100 13 S HN 2.293 nan 8.310 nan 0.000 0.465 14 V N -1.959 117.572 119.914 -0.639 0.000 3.650 14 V HA 0.228 4.345 4.120 -0.005 0.000 0.271 14 V C 1.269 177.227 176.094 -0.226 0.000 1.281 14 V CA 1.053 63.094 62.300 -0.433 0.000 1.120 14 V CB -0.953 30.568 31.823 -0.502 0.000 0.856 14 V HN 0.738 nan 8.190 nan 0.000 0.443 15 D N 1.525 121.808 120.400 -0.195 0.000 2.116 15 D HA -0.191 4.446 4.640 -0.005 0.000 0.193 15 D C 2.206 178.438 176.300 -0.115 0.000 0.998 15 D CA 1.910 55.833 54.000 -0.128 0.000 0.836 15 D CB -0.251 40.491 40.800 -0.096 0.000 0.951 15 D HN 0.447 nan 8.370 nan 0.000 0.449 16 R N -0.044 120.385 120.500 -0.117 0.000 2.075 16 R HA -0.103 4.234 4.340 -0.005 0.000 0.232 16 R C 2.208 178.406 176.300 -0.169 0.000 1.126 16 R CA 0.582 56.598 56.100 -0.140 0.000 0.963 16 R CB -0.421 29.800 30.300 -0.130 0.000 0.858 16 R HN 0.133 nan 8.270 nan 0.000 0.435 17 L N 0.840 121.992 121.223 -0.119 0.000 1.989 17 L HA -0.172 4.165 4.340 -0.005 0.000 0.211 17 L C 2.189 179.028 176.870 -0.051 0.000 1.071 17 L CA 1.653 56.455 54.840 -0.065 0.000 0.749 17 L CB -0.716 41.344 42.059 0.002 0.000 0.890 17 L HN -0.019 nan 8.230 nan 0.000 0.431 18 V N -0.164 119.714 119.914 -0.059 0.000 2.332 18 V HA -0.307 3.810 4.120 -0.005 0.000 0.248 18 V C 2.796 178.862 176.094 -0.047 0.000 1.055 18 V CA 2.176 64.453 62.300 -0.038 0.000 1.038 18 V CB -0.701 31.090 31.823 -0.053 0.000 0.651 18 V HN 0.509 nan 8.190 nan 0.000 0.450 19 R N -0.395 120.053 120.500 -0.087 0.000 2.066 19 R HA -0.085 4.252 4.340 -0.005 0.000 0.232 19 R C 2.294 178.513 176.300 -0.134 0.000 1.131 19 R CA 1.453 57.495 56.100 -0.098 0.000 0.955 19 R CB -0.273 29.960 30.300 -0.113 0.000 0.851 19 R HN 0.432 nan 8.270 nan 0.000 0.432 20 L N -0.125 120.948 121.223 -0.250 0.000 2.131 20 L HA -0.106 4.230 4.340 -0.005 0.000 0.210 20 L C 2.247 179.047 176.870 -0.116 0.000 1.092 20 L CA 1.281 55.859 54.840 -0.437 0.000 0.759 20 L CB -0.246 41.139 42.059 -1.123 0.000 0.903 20 L HN 0.308 nan 8.230 nan 0.000 0.435 21 A N -1.220 121.635 122.820 0.058 0.000 2.267 21 A HA -0.057 4.260 4.320 -0.005 0.000 0.213 21 A C 2.037 179.703 177.584 0.138 0.000 1.192 21 A CA 0.229 52.419 52.037 0.254 0.000 0.851 21 A CB -0.189 18.969 19.000 0.263 0.000 0.881 21 A HN 0.387 nan 8.150 nan 0.000 0.494 22 E N 0.674 120.911 120.200 0.062 0.000 2.086 22 E HA -0.286 4.060 4.350 -0.005 0.000 0.205 22 E C 2.017 178.644 176.600 0.046 0.000 1.027 22 E CA 1.800 58.222 56.400 0.036 0.000 0.830 22 E CB -0.237 29.467 29.700 0.006 0.000 0.751 22 E HN 0.575 nan 8.360 nan 0.000 0.456 23 A N 0.563 123.420 122.820 0.061 0.000 1.969 23 A HA -0.178 4.139 4.320 -0.005 0.000 0.218 23 A C 1.788 179.406 177.584 0.058 0.000 1.169 23 A CA 1.689 53.758 52.037 0.053 0.000 0.635 23 A CB -0.250 18.785 19.000 0.058 0.000 0.810 23 A HN 0.313 nan 8.150 nan 0.000 0.445 24 D N -0.764 119.700 120.400 0.107 0.000 2.162 24 D HA -0.047 4.590 4.640 -0.005 0.000 0.203 24 D C 1.815 178.145 176.300 0.049 0.000 0.967 24 D CA 0.823 54.883 54.000 0.100 0.000 0.840 24 D CB -0.186 40.770 40.800 0.260 0.000 0.972 24 D HN 0.238 nan 8.370 nan 0.000 0.482 25 M N 0.755 120.391 119.600 0.061 0.000 2.374 25 M HA 0.010 4.487 4.480 -0.005 0.000 0.264 25 M C 2.166 178.465 176.300 -0.002 0.000 1.067 25 M CA 0.353 55.669 55.300 0.026 0.000 1.103 25 M CB -0.878 31.741 32.600 0.032 0.000 1.402 25 M HN -0.082 nan 8.290 nan 0.000 0.444 26 A N 0.191 123.012 122.820 0.001 0.000 1.898 26 A HA 0.013 4.330 4.320 -0.005 0.000 0.216 26 A C 2.416 179.985 177.584 -0.026 0.000 1.181 26 A CA 1.855 53.886 52.037 -0.010 0.000 0.620 26 A CB -1.346 17.652 19.000 -0.004 0.000 0.819 26 A HN 0.481 nan 8.150 nan 0.000 0.442 27 G N -0.519 108.258 108.800 -0.039 0.000 2.418 27 G HA2 -0.114 3.842 3.960 -0.005 0.000 0.217 27 G HA3 -0.114 3.842 3.960 -0.005 0.000 0.217 27 G C 1.496 176.351 174.900 -0.076 0.000 1.158 27 G CA 1.285 46.345 45.100 -0.066 0.000 0.771 27 G HN 0.319 nan 8.290 nan 0.000 0.545 28 V N 1.591 121.460 119.914 -0.076 0.000 2.307 28 V HA -0.175 3.942 4.120 -0.005 0.000 0.245 28 V C 2.619 178.653 176.094 -0.099 0.000 1.045 28 V CA 1.836 64.080 62.300 -0.094 0.000 1.024 28 V CB -0.470 31.309 31.823 -0.073 0.000 0.651 28 V HN 0.311 nan 8.190 nan 0.000 0.449 29 N N 0.173 118.833 118.700 -0.067 0.000 2.244 29 N HA -0.156 4.581 4.740 -0.005 0.000 0.183 29 N C 1.940 177.428 175.510 -0.038 0.000 1.016 29 N CA 1.223 54.240 53.050 -0.055 0.000 0.866 29 N CB -0.460 38.010 38.487 -0.029 0.000 0.980 29 N HN 0.451 nan 8.380 nan 0.000 0.430 30 R N 0.861 121.342 120.500 -0.032 0.000 2.081 30 R HA 0.000 4.337 4.340 -0.005 0.000 0.235 30 R C 2.082 178.376 176.300 -0.010 0.000 1.131 30 R CA 0.845 56.935 56.100 -0.016 0.000 0.960 30 R CB -0.202 30.087 30.300 -0.019 0.000 0.856 30 R HN 0.165 nan 8.270 nan 0.000 0.436 31 L N 0.324 121.526 121.223 -0.035 0.000 2.056 31 L HA -0.173 4.164 4.340 -0.005 0.000 0.207 31 L C 2.408 179.279 176.870 0.003 0.000 1.078 31 L CA 1.137 55.964 54.840 -0.022 0.000 0.749 31 L CB -0.308 41.713 42.059 -0.063 0.000 0.901 31 L HN 0.239 nan 8.230 nan 0.000 0.433 32 I N -0.258 120.257 120.570 -0.091 0.000 2.099 32 I HA -0.327 3.840 4.170 -0.005 0.000 0.239 32 I C 2.699 178.904 176.117 0.147 0.000 1.066 32 I CA 2.078 63.312 61.300 -0.109 0.000 1.324 32 I CB -0.732 37.125 38.000 -0.237 0.000 1.037 32 I HN 0.412 nan 8.210 nan 0.000 0.401 33 T N -1.745 112.856 114.554 0.078 0.000 2.759 33 T HA -0.265 4.081 4.350 -0.005 0.000 0.269 33 T C 1.506 176.273 174.700 0.113 0.000 1.042 33 T CA 1.808 63.964 62.100 0.093 0.000 1.140 33 T CB -0.605 68.294 68.868 0.051 0.000 0.864 33 T HN 0.342 nan 8.240 nan 0.000 0.455 34 D N 1.039 121.500 120.400 0.102 0.000 2.117 34 D HA -0.096 4.540 4.640 -0.005 0.000 0.198 34 D C 2.277 178.661 176.300 0.140 0.000 0.982 34 D CA 0.789 54.848 54.000 0.098 0.000 0.828 34 D CB 0.027 40.868 40.800 0.069 0.000 0.967 34 D HN 0.115 nan 8.370 nan 0.000 0.464 35 R N -0.047 120.586 120.500 0.222 0.000 2.276 35 R HA 0.118 4.455 4.340 -0.005 0.000 0.196 35 R C 1.970 178.385 176.300 0.192 0.000 0.961 35 R CA 0.325 56.554 56.100 0.216 0.000 1.024 35 R CB -0.755 29.736 30.300 0.319 0.000 0.940 35 R HN 0.524 nan 8.270 nan 0.000 0.480 36 M N -0.618 119.141 119.600 0.264 0.000 2.618 36 M HA 0.120 4.597 4.480 -0.005 0.000 0.240 36 M C -0.062 176.319 176.300 0.135 0.000 1.123 36 M CA 0.682 56.107 55.300 0.208 0.000 1.060 36 M CB 0.192 32.914 32.600 0.204 0.000 1.535 36 M HN -0.297 nan 8.290 nan 0.000 0.507 37 Q N 1.791 121.670 119.800 0.132 0.000 2.327 37 Q HA 0.456 4.793 4.340 -0.005 0.000 0.254 37 Q C -0.685 175.351 176.000 0.059 0.000 0.952 37 Q CA 0.147 55.987 55.803 0.062 0.000 0.884 37 Q CB 1.706 30.480 28.738 0.061 0.000 1.224 37 Q HN 0.395 nan 8.270 nan 0.000 0.422 38 S N 0.534 116.204 115.700 -0.049 0.000 2.547 38 S HA 0.211 4.678 4.470 -0.005 0.000 0.270 38 S C -0.264 174.291 174.600 -0.075 0.000 1.150 38 S CA -0.627 57.526 58.200 -0.079 0.000 0.850 38 S CB 0.983 64.000 63.200 -0.305 0.000 1.118 38 S HN 0.461 nan 8.310 nan 0.000 0.461 39 D N 1.191 121.565 120.400 -0.043 0.000 2.219 39 D HA -0.013 4.624 4.640 -0.005 0.000 0.205 39 D C 0.673 176.939 176.300 -0.057 0.000 0.970 39 D CA 1.058 55.036 54.000 -0.036 0.000 0.851 39 D CB -0.115 40.676 40.800 -0.015 0.000 0.943 39 D HN 0.322 nan 8.370 nan 0.000 0.488 40 V N 1.954 121.813 119.914 -0.092 0.000 2.381 40 V HA 0.169 4.286 4.120 -0.005 0.000 0.257 40 V C 1.492 177.503 176.094 -0.138 0.000 1.057 40 V CA -0.153 62.083 62.300 -0.107 0.000 1.013 40 V CB 0.613 32.358 31.823 -0.130 0.000 1.069 40 V HN 0.046 nan 8.190 nan 0.000 0.484 41 A N 5.198 127.966 122.820 -0.087 0.000 1.972 41 A HA -0.084 4.233 4.320 -0.005 0.000 0.219 41 A C 1.940 179.464 177.584 -0.100 0.000 1.169 41 A CA 1.244 53.237 52.037 -0.074 0.000 0.635 41 A CB -0.340 18.646 19.000 -0.024 0.000 0.810 41 A HN 0.760 nan 8.150 nan 0.000 0.446 42 I N -0.343 120.161 120.570 -0.111 0.000 2.264 42 I HA -0.294 3.872 4.170 -0.005 0.000 0.248 42 I C 2.270 178.174 176.117 -0.356 0.000 1.111 42 I CA 1.303 62.496 61.300 -0.179 0.000 1.382 42 I CB -0.336 37.590 38.000 -0.123 0.000 1.060 42 I HN 0.364 nan 8.210 nan 0.000 0.418 43 I N 1.329 121.687 120.570 -0.354 0.000 2.069 43 I HA -0.240 3.927 4.170 -0.005 0.000 0.237 43 I C -0.313 175.564 176.117 -0.401 0.000 1.053 43 I CA 1.825 62.837 61.300 -0.480 0.000 1.311 43 I CB -1.880 35.663 38.000 -0.762 0.000 1.030 43 I HN 0.179 nan 8.210 nan 0.000 0.398 44 P HA -0.128 nan 4.420 nan 0.000 0.221 44 P C 1.301 178.514 177.300 -0.146 0.000 1.150 44 P CA 1.813 64.811 63.100 -0.171 0.000 0.800 44 P CB -0.013 31.627 31.700 -0.100 0.000 0.787 45 A N 0.536 123.251 122.820 -0.174 0.000 1.858 45 A HA -0.145 4.171 4.320 -0.005 0.000 0.216 45 A C 2.380 179.730 177.584 -0.390 0.000 1.190 45 A CA 1.354 53.320 52.037 -0.120 0.000 0.617 45 A CB -1.671 17.348 19.000 0.032 0.000 0.827 45 A HN 0.183 nan 8.150 nan 0.000 0.443 46 L N -0.776 119.911 121.223 -0.893 0.000 2.046 46 L HA -0.145 4.192 4.340 -0.005 0.000 0.208 46 L C 2.864 179.470 176.870 -0.439 0.000 1.077 46 L CA 1.450 55.562 54.840 -1.214 0.000 0.747 46 L CB -0.355 40.980 42.059 -1.206 0.000 0.896 46 L HN 0.413 nan 8.230 nan 0.000 0.432 47 A N -0.759 121.892 122.820 -0.281 0.000 1.877 47 A HA -0.275 4.042 4.320 -0.005 0.000 0.216 47 A C 2.242 179.820 177.584 -0.009 0.000 1.186 47 A CA 1.871 53.847 52.037 -0.101 0.000 0.620 47 A CB -0.687 18.273 19.000 -0.067 0.000 0.822 47 A HN 0.543 nan 8.150 nan 0.000 0.443 48 E N -1.256 118.942 120.200 -0.003 0.000 2.204 48 E HA -0.255 4.092 4.350 -0.005 0.000 0.194 48 E C 1.775 178.427 176.600 0.085 0.000 0.989 48 E CA 1.199 57.628 56.400 0.048 0.000 0.824 48 E CB -0.199 29.531 29.700 0.049 0.000 0.756 48 E HN 0.852 nan 8.360 nan 0.000 0.477 49 H N 0.012 119.096 119.070 0.023 0.000 2.352 49 H HA -0.168 4.386 4.556 -0.004 0.000 0.299 49 H C 1.983 177.359 175.328 0.081 0.000 1.097 49 H CA 1.880 57.994 56.048 0.110 0.000 1.311 49 H CB -0.018 29.898 29.762 0.256 0.000 1.377 49 H HN 0.177 nan 8.280 nan 0.000 0.504 50 L N -0.053 121.235 121.223 0.108 0.000 2.049 50 L HA 0.047 4.384 4.340 -0.005 0.000 0.203 50 L C 2.201 179.079 176.870 0.014 0.000 1.074 50 L CA 1.357 56.225 54.840 0.047 0.000 0.749 50 L CB -0.620 41.485 42.059 0.076 0.000 0.907 50 L HN 0.430 nan 8.230 nan 0.000 0.439 51 I N -0.149 120.442 120.570 0.034 0.000 2.163 51 I HA -0.243 3.923 4.170 -0.005 0.000 0.240 51 I C 2.461 178.593 176.117 0.025 0.000 1.081 51 I CA 1.296 62.620 61.300 0.040 0.000 1.353 51 I CB -0.628 37.417 38.000 0.074 0.000 1.054 51 I HN 0.304 nan 8.210 nan 0.000 0.407 52 A N 0.571 123.403 122.820 0.019 0.000 2.121 52 A HA 0.020 4.337 4.320 -0.005 0.000 0.218 52 A C 2.436 180.014 177.584 -0.009 0.000 1.154 52 A CA 1.283 53.326 52.037 0.011 0.000 0.679 52 A CB -0.649 18.362 19.000 0.019 0.000 0.795 52 A HN 0.429 nan 8.150 nan 0.000 0.458 53 A N -1.299 121.498 122.820 -0.038 0.000 2.070 53 A HA 0.398 4.715 4.320 -0.005 0.000 0.220 53 A C 1.500 179.077 177.584 -0.012 0.000 1.159 53 A CA 1.873 53.876 52.037 -0.058 0.000 0.656 53 A CB -0.595 18.336 19.000 -0.114 0.000 0.800 53 A HN 1.823 nan 8.150 nan 0.000 0.453 54 G N -3.533 105.274 108.800 0.011 0.000 2.291 54 G HA2 0.540 4.497 3.960 -0.005 0.000 0.249 54 G HA3 0.540 4.497 3.960 -0.005 0.000 0.249 54 G C 0.247 175.180 174.900 0.055 0.000 1.340 54 G CA 0.180 45.300 45.100 0.034 0.000 1.017 54 G HN 2.284 nan 8.290 nan 0.000 0.470 55 G N -1.209 107.639 108.800 0.081 0.000 2.742 55 G HA2 0.327 4.284 3.960 -0.005 0.000 0.686 55 G HA3 0.327 4.284 3.960 -0.005 0.000 0.686 55 G C 0.125 175.090 174.900 0.109 0.000 1.220 55 G CA 0.515 45.685 45.100 0.117 0.000 0.783 55 G HN 0.989 nan 8.290 nan 0.000 0.646 56 K N 0.726 121.211 120.400 0.141 0.000 2.432 56 K HA 0.082 4.398 4.320 -0.005 0.000 0.196 56 K C 1.458 178.106 176.600 0.079 0.000 1.038 56 K CA 0.397 56.763 56.287 0.131 0.000 0.986 56 K CB -0.033 32.597 32.500 0.217 0.000 0.782 56 K HN 0.504 nan 8.250 nan 0.000 0.485 57 R N 0.069 120.600 120.500 0.053 0.000 3.758 57 R HA -0.203 4.134 4.340 -0.005 0.000 0.299 57 R C 0.801 177.094 176.300 -0.012 0.000 1.182 57 R CA 0.489 56.592 56.100 0.005 0.000 0.809 57 R CB -2.751 27.553 30.300 0.007 0.000 1.249 57 R HN 0.321 nan 8.270 nan 0.000 0.497 58 L N -0.407 120.813 121.223 -0.004 0.000 2.083 58 L HA -0.162 4.175 4.340 -0.005 0.000 0.209 58 L C 2.546 179.414 176.870 -0.005 0.000 1.083 58 L CA 1.885 56.753 54.840 0.046 0.000 0.752 58 L CB -0.307 41.833 42.059 0.135 0.000 0.899 58 L HN 0.258 nan 8.230 nan 0.000 0.433 59 R N 0.006 120.385 120.500 -0.201 0.000 2.070 59 R HA -0.120 4.217 4.340 -0.005 0.000 0.233 59 R C -0.317 175.902 176.300 -0.135 0.000 1.137 59 R CA 1.575 57.506 56.100 -0.283 0.000 0.945 59 R CB -1.528 28.448 30.300 -0.540 0.000 0.845 59 R HN 0.346 nan 8.270 nan 0.000 0.430 60 P HA -0.152 nan 4.420 nan 0.000 0.218 60 P C 1.245 178.541 177.300 -0.007 0.000 1.149 60 P CA 1.287 64.352 63.100 -0.058 0.000 0.817 60 P CB -0.048 31.611 31.700 -0.068 0.000 0.785 61 L N -1.460 119.769 121.223 0.009 0.000 2.042 61 L HA -0.181 4.155 4.340 -0.005 0.000 0.210 61 L C 2.908 179.806 176.870 0.047 0.000 1.076 61 L CA 1.518 56.388 54.840 0.050 0.000 0.749 61 L CB -0.788 41.308 42.059 0.062 0.000 0.893 61 L HN -0.048 nan 8.230 nan 0.000 0.432 62 M N -0.895 118.733 119.600 0.048 0.000 2.117 62 M HA -0.186 4.291 4.480 -0.005 0.000 0.262 62 M C 2.348 178.631 176.300 -0.029 0.000 1.065 62 M CA 1.962 57.296 55.300 0.056 0.000 1.114 62 M CB -0.830 31.849 32.600 0.132 0.000 1.361 62 M HN 0.298 nan 8.290 nan 0.000 0.408 63 T N 0.637 115.170 114.554 -0.035 0.000 2.684 63 T HA -0.124 4.223 4.350 -0.005 0.000 0.267 63 T C 1.922 176.533 174.700 -0.148 0.000 1.036 63 T CA 1.469 63.531 62.100 -0.063 0.000 1.148 63 T CB -0.454 68.408 68.868 -0.009 0.000 0.863 63 T HN 0.140 nan 8.240 nan 0.000 0.436 64 V N 1.776 121.640 119.914 -0.084 0.000 2.255 64 V HA -0.213 3.904 4.120 -0.005 0.000 0.247 64 V C 2.924 178.700 176.094 -0.529 0.000 1.051 64 V CA 1.856 64.042 62.300 -0.190 0.000 1.018 64 V CB -1.312 30.560 31.823 0.082 0.000 0.641 64 V HN 0.554 nan 8.190 nan 0.000 0.445 65 A N -0.109 122.507 122.820 -0.339 0.000 1.917 65 A HA -0.213 4.103 4.320 -0.005 0.000 0.219 65 A C 2.397 179.609 177.584 -0.621 0.000 1.182 65 A CA 2.508 54.261 52.037 -0.473 0.000 0.633 65 A CB -0.865 18.103 19.000 -0.052 0.000 0.819 65 A HN 0.626 nan 8.150 nan 0.000 0.448 66 A N -0.458 122.096 122.820 -0.443 0.000 1.930 66 A HA 0.221 4.538 4.320 -0.005 0.000 0.217 66 A C 2.498 179.779 177.584 -0.505 0.000 1.175 66 A CA 1.961 53.746 52.037 -0.420 0.000 0.627 66 A CB -0.946 17.908 19.000 -0.243 0.000 0.815 66 A HN 1.056 nan 8.150 nan 0.000 0.443 67 A N -0.370 122.070 122.820 -0.632 0.000 1.898 67 A HA -0.130 4.187 4.320 -0.005 0.000 0.216 67 A C 2.215 179.331 177.584 -0.779 0.000 1.181 67 A CA 1.422 53.008 52.037 -0.751 0.000 0.620 67 A CB -0.400 17.820 19.000 -1.301 0.000 0.819 67 A HN 0.371 nan 8.150 nan 0.000 0.442 68 R N -0.981 118.906 120.500 -1.022 0.000 2.092 68 R HA -0.027 4.310 4.340 -0.005 0.000 0.231 68 R C 2.001 177.803 176.300 -0.831 0.000 1.119 68 R CA 1.073 56.566 56.100 -1.012 0.000 0.970 68 R CB -1.313 27.978 30.300 -1.682 0.000 0.864 68 R HN 0.505 nan 8.270 nan 0.000 0.440 69 L N 0.963 121.683 121.223 -0.838 0.000 2.046 69 L HA -0.012 4.325 4.340 -0.005 0.000 0.208 69 L C 2.000 178.674 176.870 -0.327 0.000 1.077 69 L CA 1.931 56.444 54.840 -0.545 0.000 0.747 69 L CB -0.786 40.867 42.059 -0.678 0.000 0.896 69 L HN 0.144 nan 8.230 nan 0.000 0.432 70 A N -0.889 121.745 122.820 -0.310 0.000 2.209 70 A HA 0.323 4.639 4.320 -0.005 0.000 0.212 70 A C 1.464 178.992 177.584 -0.092 0.000 1.158 70 A CA 0.685 52.664 52.037 -0.095 0.000 0.742 70 A CB -1.147 17.801 19.000 -0.088 0.000 0.790 70 A HN 0.882 nan 8.150 nan 0.000 0.472 71 G N -1.202 107.495 108.800 -0.171 0.000 2.401 71 G HA2 0.181 4.138 3.960 -0.005 0.000 0.283 71 G HA3 0.181 4.138 3.960 -0.005 0.000 0.283 71 G C 0.215 175.056 174.900 -0.098 0.000 1.117 71 G CA 0.222 45.254 45.100 -0.114 0.000 1.051 71 G HN 1.521 nan 8.290 nan 0.000 0.510 72 A N 0.019 122.748 122.820 -0.152 0.000 2.445 72 A HA 0.568 4.885 4.320 -0.005 0.000 0.242 72 A C 1.277 178.857 177.584 -0.006 0.000 1.075 72 A CA 0.764 52.759 52.037 -0.069 0.000 0.777 72 A CB 0.385 19.334 19.000 -0.084 0.000 1.013 72 A HN 0.975 nan 8.150 nan 0.000 0.493 73 D N -0.291 120.121 120.400 0.021 0.000 2.417 73 D HA 0.077 4.714 4.640 -0.005 0.000 0.207 73 D C 0.094 176.398 176.300 0.007 0.000 1.075 73 D CA 0.394 54.404 54.000 0.016 0.000 0.851 73 D CB -0.229 40.577 40.800 0.010 0.000 0.976 73 D HN 0.606 nan 8.370 nan 0.000 0.505 74 N N -0.266 118.438 118.700 0.007 0.000 2.761 74 N HA 0.295 5.032 4.740 -0.005 0.000 0.283 74 N C -0.662 174.794 175.510 -0.091 0.000 1.377 74 N CA -0.731 52.252 53.050 -0.111 0.000 0.791 74 N CB 0.976 39.307 38.487 -0.259 0.000 1.540 74 N HN -0.164 nan 8.380 nan 0.000 0.539 75 D N -2.433 117.744 120.400 -0.372 0.000 2.525 75 D HA 0.095 4.732 4.640 -0.005 0.000 0.229 75 D C -0.002 175.863 176.300 -0.726 0.000 1.202 75 D CA -0.073 53.550 54.000 -0.629 0.000 0.828 75 D CB -0.916 39.587 40.800 -0.495 0.000 1.008 75 D HN 0.698 nan 8.370 nan 0.000 0.493 76 H N -0.427 118.482 119.070 -0.268 0.000 2.524 76 H HA 0.025 4.578 4.556 -0.005 0.000 0.282 76 H C 1.261 176.487 175.328 -0.171 0.000 1.016 76 H CA 0.995 56.931 56.048 -0.186 0.000 1.270 76 H CB -0.154 29.569 29.762 -0.065 0.000 1.394 76 H HN 0.314 nan 8.280 nan 0.000 0.568 77 F N 0.737 120.701 119.950 0.023 0.000 2.307 77 F HA -0.163 4.360 4.527 -0.005 0.000 0.301 77 F C 1.846 177.620 175.800 -0.044 0.000 1.076 77 F CA 0.672 58.655 58.000 -0.029 0.000 1.383 77 F CB -0.509 38.449 39.000 -0.071 0.000 1.055 77 F HN 0.045 nan 8.300 nan 0.000 0.526 78 Q N 1.173 120.644 119.800 -0.548 0.000 2.124 78 Q HA -0.157 4.180 4.340 -0.005 0.000 0.202 78 Q C 2.070 177.981 176.000 -0.149 0.000 0.977 78 Q CA 1.772 57.379 55.803 -0.327 0.000 0.850 78 Q CB -0.211 28.281 28.738 -0.411 0.000 0.901 78 Q HN 0.567 nan 8.270 nan 0.000 0.429 79 K N 0.410 120.740 120.400 -0.116 0.000 2.057 79 K HA -0.111 4.206 4.320 -0.005 0.000 0.206 79 K C 2.077 178.637 176.600 -0.067 0.000 1.050 79 K CA 0.963 57.206 56.287 -0.074 0.000 0.935 79 K CB -0.120 32.352 32.500 -0.047 0.000 0.715 79 K HN 0.186 nan 8.250 nan 0.000 0.439 80 L N 0.745 121.943 121.223 -0.041 0.000 2.017 80 L HA -0.184 4.152 4.340 -0.005 0.000 0.208 80 L C 2.699 179.536 176.870 -0.055 0.000 1.073 80 L CA 1.202 56.016 54.840 -0.043 0.000 0.745 80 L CB -0.762 41.296 42.059 -0.001 0.000 0.894 80 L HN 0.194 nan 8.230 nan 0.000 0.432 81 A N 0.279 123.085 122.820 -0.024 0.000 1.883 81 A HA -0.220 4.097 4.320 -0.005 0.000 0.217 81 A C 2.564 180.074 177.584 -0.124 0.000 1.186 81 A CA 1.990 54.001 52.037 -0.044 0.000 0.624 81 A CB -0.803 18.208 19.000 0.017 0.000 0.822 81 A HN 0.414 nan 8.150 nan 0.000 0.444 82 A N -0.182 122.540 122.820 -0.162 0.000 1.883 82 A HA 0.120 4.437 4.320 -0.005 0.000 0.217 82 A C 2.539 179.916 177.584 -0.346 0.000 1.186 82 A CA 2.310 54.164 52.037 -0.304 0.000 0.624 82 A CB -1.128 17.709 19.000 -0.272 0.000 0.822 82 A HN 1.156 nan 8.150 nan 0.000 0.444 83 A N -0.623 122.103 122.820 -0.157 0.000 1.908 83 A HA -0.046 4.271 4.320 -0.005 0.000 0.218 83 A C 2.247 179.793 177.584 -0.062 0.000 1.181 83 A CA 1.894 53.898 52.037 -0.055 0.000 0.627 83 A CB -1.003 17.937 19.000 -0.101 0.000 0.818 83 A HN 0.414 nan 8.150 nan 0.000 0.445 84 V N -0.100 119.750 119.914 -0.106 0.000 2.295 84 V HA -0.251 3.866 4.120 -0.005 0.000 0.246 84 V C 2.628 178.675 176.094 -0.078 0.000 1.049 84 V CA 2.493 64.735 62.300 -0.096 0.000 1.024 84 V CB -0.663 31.090 31.823 -0.117 0.000 0.648 84 V HN 0.711 nan 8.190 nan 0.000 0.447 85 E N -0.093 120.030 120.200 -0.128 0.000 2.106 85 E HA -0.177 4.170 4.350 -0.005 0.000 0.192 85 E C 1.895 178.484 176.600 -0.020 0.000 0.984 85 E CA 1.396 57.740 56.400 -0.093 0.000 0.806 85 E CB -0.303 29.288 29.700 -0.182 0.000 0.750 85 E HN 0.494 nan 8.360 nan 0.000 0.458 86 F N 0.346 120.256 119.950 -0.066 0.000 2.134 86 F HA -0.089 4.436 4.527 -0.004 0.000 0.299 86 F C 2.192 177.875 175.800 -0.195 0.000 1.097 86 F CA 0.839 58.769 58.000 -0.116 0.000 1.264 86 F CB -0.764 38.173 39.000 -0.104 0.000 1.001 86 F HN 0.078 nan 8.300 nan 0.000 0.479 87 I N -0.854 119.755 120.570 0.065 0.000 2.163 87 I HA -0.360 3.807 4.170 -0.005 0.000 0.243 87 I C 2.565 178.631 176.117 -0.085 0.000 1.085 87 I CA 1.796 63.083 61.300 -0.022 0.000 1.347 87 I CB -0.548 37.531 38.000 0.131 0.000 1.044 87 I HN 0.135 nan 8.210 nan 0.000 0.408 88 H N 0.833 119.836 119.070 -0.112 0.000 2.319 88 H HA -0.174 4.379 4.556 -0.005 0.000 0.299 88 H C 2.199 177.460 175.328 -0.112 0.000 1.092 88 H CA 2.455 58.433 56.048 -0.117 0.000 1.302 88 H CB -0.447 29.231 29.762 -0.140 0.000 1.373 88 H HN 0.170 nan 8.280 nan 0.000 0.497 89 T N 0.409 114.821 114.554 -0.237 0.000 2.746 89 T HA -0.147 4.200 4.350 -0.005 0.000 0.267 89 T C 2.265 176.792 174.700 -0.289 0.000 1.039 89 T CA 1.540 63.490 62.100 -0.250 0.000 1.142 89 T CB -0.810 68.038 68.868 -0.033 0.000 0.866 89 T HN 0.563 nan 8.240 nan 0.000 0.444 90 A N 1.851 124.413 122.820 -0.430 0.000 1.902 90 A HA -0.146 4.171 4.320 -0.005 0.000 0.217 90 A C 2.653 179.873 177.584 -0.607 0.000 1.181 90 A CA 2.335 53.938 52.037 -0.725 0.000 0.623 90 A CB -1.313 16.731 19.000 -1.592 0.000 0.818 90 A HN 0.649 nan 8.150 nan 0.000 0.443 91 T N -1.478 112.831 114.554 -0.408 0.000 2.867 91 T HA -0.047 4.300 4.350 -0.005 0.000 0.268 91 T C 1.829 176.500 174.700 -0.049 0.000 1.057 91 T CA 1.309 63.347 62.100 -0.103 0.000 1.136 91 T CB -0.615 68.271 68.868 0.030 0.000 0.874 91 T HN 0.315 nan 8.240 nan 0.000 0.466 92 L N 0.339 121.475 121.223 -0.146 0.000 2.012 92 L HA -0.020 4.317 4.340 -0.005 0.000 0.210 92 L C 2.878 179.759 176.870 0.018 0.000 1.073 92 L CA 1.382 56.174 54.840 -0.081 0.000 0.748 92 L CB -0.752 41.202 42.059 -0.175 0.000 0.891 92 L HN 0.252 nan 8.230 nan 0.000 0.431 93 L N -1.142 120.087 121.223 0.009 0.000 2.017 93 L HA -0.259 4.077 4.340 -0.005 0.000 0.208 93 L C 2.629 179.625 176.870 0.210 0.000 1.073 93 L CA 1.452 56.362 54.840 0.116 0.000 0.745 93 L CB -0.762 41.357 42.059 0.100 0.000 0.894 93 L HN 0.356 nan 8.230 nan 0.000 0.432 94 H N -1.300 117.781 119.070 0.018 0.000 2.357 94 H HA -0.190 4.364 4.556 -0.003 0.000 0.301 94 H C 1.833 177.173 175.328 0.020 0.000 1.082 94 H CA 1.398 57.468 56.048 0.038 0.000 1.342 94 H CB 0.204 30.029 29.762 0.105 0.000 1.389 94 H HN 0.379 nan 8.280 nan 0.000 0.511 95 D N 0.314 120.812 120.400 0.162 0.000 2.144 95 D HA -0.134 4.503 4.640 -0.005 0.000 0.200 95 D C 1.671 178.011 176.300 0.066 0.000 0.978 95 D CA 1.006 55.068 54.000 0.104 0.000 0.833 95 D CB 0.025 40.885 40.800 0.101 0.000 0.961 95 D HN 0.164 nan 8.370 nan 0.000 0.470 96 D N -0.375 120.071 120.400 0.076 0.000 2.144 96 D HA -0.114 4.523 4.640 -0.005 0.000 0.199 96 D C 2.204 178.455 176.300 -0.080 0.000 0.984 96 D CA 0.513 54.565 54.000 0.088 0.000 0.834 96 D CB -0.098 40.822 40.800 0.200 0.000 0.955 96 D HN 0.173 nan 8.370 nan 0.000 0.465 97 V N 0.467 120.251 119.914 -0.217 0.000 2.358 97 V HA -0.179 3.938 4.120 -0.005 0.000 0.246 97 V C 2.621 178.571 176.094 -0.239 0.000 1.047 97 V CA 0.904 62.925 62.300 -0.466 0.000 1.035 97 V CB -0.261 31.380 31.823 -0.303 0.000 0.658 97 V HN 0.050 nan 8.190 nan 0.000 0.452 98 V N 0.082 119.933 119.914 -0.105 0.000 2.307 98 V HA -0.223 3.894 4.120 -0.005 0.000 0.245 98 V C 2.142 178.221 176.094 -0.025 0.000 1.045 98 V CA 2.185 64.454 62.300 -0.051 0.000 1.024 98 V CB -0.573 31.249 31.823 -0.002 0.000 0.651 98 V HN 0.539 nan 8.190 nan 0.000 0.449 99 D N -0.132 120.269 120.400 0.003 0.000 2.317 99 D HA 0.089 4.726 4.640 -0.005 0.000 0.211 99 D C 1.741 178.057 176.300 0.027 0.000 0.966 99 D CA 1.128 55.149 54.000 0.035 0.000 0.876 99 D CB -0.059 40.775 40.800 0.057 0.000 0.927 99 D HN 0.525 nan 8.370 nan 0.000 0.519 100 G N 0.654 109.457 108.800 0.004 0.000 2.176 100 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.252 100 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.252 100 G C 0.237 175.213 174.900 0.128 0.000 1.024 100 G CA 0.405 45.538 45.100 0.055 0.000 0.755 100 G HN 0.284 nan 8.290 nan 0.000 0.507 101 S N -0.614 115.176 115.700 0.150 0.000 2.564 101 S HA 0.344 4.811 4.470 -0.005 0.000 0.278 101 S C 1.299 175.997 174.600 0.163 0.000 1.333 101 S CA 0.157 58.437 58.200 0.133 0.000 1.048 101 S CB 1.373 64.640 63.200 0.112 0.000 0.900 101 S HN 0.539 nan 8.310 nan 0.000 0.505 102 Q N 0.454 120.299 119.800 0.074 0.000 2.378 102 Q HA 0.307 4.644 4.340 -0.005 0.000 0.216 102 Q C -0.541 175.468 176.000 0.016 0.000 0.892 102 Q CA 0.215 56.032 55.803 0.024 0.000 0.931 102 Q CB 0.322 29.066 28.738 0.010 0.000 1.086 102 Q HN 0.433 nan 8.270 nan 0.000 0.528 103 L N 0.519 121.765 121.223 0.039 0.000 2.408 103 L HA 0.568 4.904 4.340 -0.005 0.000 0.268 103 L C -1.522 175.385 176.870 0.060 0.000 0.986 103 L CA -0.647 54.218 54.840 0.043 0.000 0.820 103 L CB 1.983 44.060 42.059 0.029 0.000 1.303 103 L HN -0.168 nan 8.230 nan 0.000 0.411 104 R N 3.287 123.828 120.500 0.067 0.000 2.508 104 R HA 0.560 4.897 4.340 -0.005 0.000 0.283 104 R C -0.628 175.703 176.300 0.052 0.000 1.120 104 R CA -0.426 55.716 56.100 0.071 0.000 0.958 104 R CB 0.831 31.186 30.300 0.092 0.000 1.215 104 R HN 0.592 nan 8.270 nan 0.000 0.427 105 R N 3.308 123.839 120.500 0.051 0.000 3.641 105 R HA -0.234 4.103 4.340 -0.005 0.000 0.286 105 R C 0.662 176.974 176.300 0.020 0.000 1.153 105 R CA 1.155 57.279 56.100 0.040 0.000 0.775 105 R CB -1.757 28.563 30.300 0.032 0.000 1.215 105 R HN 1.252 nan 8.270 nan 0.000 0.474 106 G N -0.897 107.918 108.800 0.026 0.000 2.225 106 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.254 106 G HA3 -0.361 3.596 3.960 -0.005 0.000 0.254 106 G C 0.162 175.069 174.900 0.012 0.000 0.988 106 G CA 0.851 45.962 45.100 0.019 0.000 0.625 106 G HN 0.360 nan 8.290 nan 0.000 0.527 107 K N -0.079 120.324 120.400 0.005 0.000 2.185 107 K HA 0.664 4.981 4.320 -0.005 0.000 0.240 107 K C 0.313 176.966 176.600 0.089 0.000 0.983 107 K CA -0.679 55.620 56.287 0.019 0.000 0.873 107 K CB 2.742 35.170 32.500 -0.120 0.000 1.118 107 K HN 0.245 nan 8.250 nan 0.000 0.441 108 V N 1.921 121.914 119.914 0.131 0.000 2.694 108 V HA 0.063 4.180 4.120 -0.005 0.000 0.306 108 V C -0.149 176.044 176.094 0.164 0.000 1.054 108 V CA 0.016 62.374 62.300 0.096 0.000 1.161 108 V CB 0.499 32.343 31.823 0.034 0.000 0.916 108 V HN 0.855 nan 8.190 nan 0.000 0.490 109 A N 5.870 128.712 122.820 0.035 0.000 2.520 109 A HA 0.518 4.834 4.320 -0.005 0.000 0.245 109 A C 1.588 179.155 177.584 -0.028 0.000 1.072 109 A CA 0.410 52.464 52.037 0.028 0.000 0.761 109 A CB 0.242 19.209 19.000 -0.056 0.000 1.004 109 A HN 1.932 nan 8.150 nan 0.000 0.499 110 A N 2.143 125.066 122.820 0.173 0.000 1.958 110 A HA -0.246 4.071 4.320 -0.005 0.000 0.221 110 A C 1.713 179.442 177.584 0.241 0.000 1.178 110 A CA 2.454 54.642 52.037 0.251 0.000 0.642 110 A CB -1.273 17.891 19.000 0.273 0.000 0.816 110 A HN 1.335 nan 8.150 nan 0.000 0.453 111 H N -1.618 117.550 119.070 0.163 0.000 2.545 111 H HA 0.206 4.759 4.556 -0.005 0.000 0.282 111 H C 1.398 176.770 175.328 0.072 0.000 1.020 111 H CA 1.178 57.300 56.048 0.122 0.000 1.243 111 H CB -0.423 29.388 29.762 0.082 0.000 1.377 111 H HN 0.408 nan 8.280 nan 0.000 0.581 112 L N -0.077 120.949 121.223 -0.327 0.000 2.418 112 L HA 0.016 4.353 4.340 -0.005 0.000 0.218 112 L C 1.385 178.150 176.870 -0.175 0.000 1.125 112 L CA 0.052 54.761 54.840 -0.219 0.000 0.835 112 L CB 0.044 41.944 42.059 -0.265 0.000 0.953 112 L HN 0.357 nan 8.230 nan 0.000 0.454 113 I N -1.817 118.622 120.570 -0.218 0.000 2.729 113 I HA -0.091 4.076 4.170 -0.005 0.000 0.256 113 I C 1.832 177.684 176.117 -0.441 0.000 1.115 113 I CA 1.219 62.242 61.300 -0.463 0.000 1.446 113 I CB -0.626 36.825 38.000 -0.916 0.000 1.176 113 I HN 0.379 nan 8.210 nan 0.000 0.446 114 W N 1.631 122.877 121.300 -0.089 0.000 3.107 114 W HA 0.438 5.093 4.660 -0.008 0.000 0.293 114 W C 0.808 177.316 176.519 -0.019 0.000 1.239 114 W CA 0.825 58.137 57.345 -0.055 0.000 1.653 114 W CB 0.475 29.899 29.460 -0.059 0.000 1.068 114 W HN 0.188 nan 8.180 nan 0.000 0.615 115 G N 0.042 108.956 108.800 0.191 0.000 2.663 115 G HA2 -0.115 3.842 3.960 -0.005 0.000 0.686 115 G HA3 -0.115 3.842 3.960 -0.005 0.000 0.686 115 G C 0.635 175.643 174.900 0.180 0.000 1.246 115 G CA -0.576 44.613 45.100 0.149 0.000 0.795 115 G HN 0.196 nan 8.290 nan 0.000 0.627 116 G N 0.142 109.023 108.800 0.136 0.000 2.418 116 G HA2 0.255 4.211 3.960 -0.005 0.000 0.217 116 G HA3 0.255 4.211 3.960 -0.005 0.000 0.217 116 G C 2.146 177.069 174.900 0.038 0.000 1.158 116 G CA 2.817 47.962 45.100 0.074 0.000 0.771 116 G HN 2.042 nan 8.290 nan 0.000 0.545 117 A N 0.110 122.951 122.820 0.035 0.000 1.883 117 A HA -0.097 4.219 4.320 -0.005 0.000 0.217 117 A C 2.404 180.007 177.584 0.031 0.000 1.186 117 A CA 1.982 54.030 52.037 0.017 0.000 0.624 117 A CB -0.426 18.585 19.000 0.018 0.000 0.822 117 A HN 0.320 nan 8.150 nan 0.000 0.444 118 Q N -0.170 119.664 119.800 0.058 0.000 2.124 118 Q HA -0.109 4.227 4.340 -0.005 0.000 0.202 118 Q C 2.464 178.483 176.000 0.031 0.000 0.977 118 Q CA 1.574 57.403 55.803 0.043 0.000 0.850 118 Q CB -0.679 28.102 28.738 0.072 0.000 0.901 118 Q HN 0.619 nan 8.270 nan 0.000 0.429 119 S N 0.303 116.051 115.700 0.080 0.000 2.359 119 S HA -0.126 4.341 4.470 -0.005 0.000 0.224 119 S C 2.152 176.825 174.600 0.120 0.000 1.035 119 S CA 1.240 59.499 58.200 0.098 0.000 1.018 119 S CB -0.206 63.092 63.200 0.164 0.000 0.876 119 S HN 0.162 nan 8.310 nan 0.000 0.448 120 V N 2.088 122.034 119.914 0.054 0.000 2.255 120 V HA -0.190 3.927 4.120 -0.005 0.000 0.247 120 V C 2.185 178.398 176.094 0.199 0.000 1.051 120 V CA 1.737 64.032 62.300 -0.008 0.000 1.018 120 V CB -0.691 31.019 31.823 -0.188 0.000 0.641 120 V HN 0.438 nan 8.190 nan 0.000 0.445 121 L N -0.583 120.701 121.223 0.103 0.000 2.083 121 L HA -0.138 4.199 4.340 -0.005 0.000 0.209 121 L C 2.430 179.371 176.870 0.119 0.000 1.083 121 L CA 1.039 55.942 54.840 0.105 0.000 0.752 121 L CB -0.684 41.402 42.059 0.046 0.000 0.899 121 L HN 0.206 nan 8.230 nan 0.000 0.433 122 V N 0.233 120.182 119.914 0.059 0.000 2.427 122 V HA -0.163 3.954 4.120 -0.005 0.000 0.248 122 V C 2.656 178.796 176.094 0.076 0.000 1.051 122 V CA 1.833 64.144 62.300 0.018 0.000 1.048 122 V CB -1.196 30.555 31.823 -0.121 0.000 0.666 122 V HN 0.555 nan 8.190 nan 0.000 0.456 123 G N 0.113 108.969 108.800 0.094 0.000 2.446 123 G HA2 -0.287 3.669 3.960 -0.005 0.000 0.217 123 G HA3 -0.287 3.669 3.960 -0.005 0.000 0.217 123 G C 1.212 176.138 174.900 0.042 0.000 1.168 123 G CA 1.172 46.237 45.100 -0.057 0.000 0.771 123 G HN 0.505 nan 8.290 nan 0.000 0.551 124 D N 0.052 120.639 120.400 0.312 0.000 2.123 124 D HA -0.135 4.502 4.640 -0.005 0.000 0.196 124 D C 1.950 178.380 176.300 0.216 0.000 0.992 124 D CA 0.686 54.885 54.000 0.332 0.000 0.833 124 D CB -0.459 40.491 40.800 0.250 0.000 0.954 124 D HN 0.335 nan 8.370 nan 0.000 0.455 125 F N 1.325 121.284 119.950 0.016 0.000 2.095 125 F HA -0.173 4.351 4.527 -0.006 0.000 0.298 125 F C 2.136 177.854 175.800 -0.136 0.000 1.104 125 F CA 1.298 59.261 58.000 -0.062 0.000 1.232 125 F CB -0.299 38.638 39.000 -0.105 0.000 0.987 125 F HN -0.109 nan 8.300 nan 0.000 0.475 126 L N -1.198 119.935 121.223 -0.150 0.000 2.083 126 L HA -0.212 4.124 4.340 -0.005 0.000 0.209 126 L C 2.429 179.130 176.870 -0.282 0.000 1.083 126 L CA 0.941 55.521 54.840 -0.434 0.000 0.752 126 L CB -0.863 40.990 42.059 -0.343 0.000 0.899 126 L HN 0.111 nan 8.230 nan 0.000 0.433 127 F N 0.454 120.332 119.950 -0.121 0.000 2.069 127 F HA -0.247 4.276 4.527 -0.006 0.000 0.298 127 F C 2.620 178.451 175.800 0.052 0.000 1.113 127 F CA 1.369 59.371 58.000 0.004 0.000 1.214 127 F CB -0.916 38.073 39.000 -0.017 0.000 0.978 127 F HN 0.010 nan 8.300 nan 0.000 0.474 128 A N -0.339 122.545 122.820 0.106 0.000 1.898 128 A HA -0.151 4.166 4.320 -0.005 0.000 0.216 128 A C 2.381 179.921 177.584 -0.074 0.000 1.181 128 A CA 1.174 53.212 52.037 0.002 0.000 0.620 128 A CB -0.456 18.489 19.000 -0.092 0.000 0.819 128 A HN 0.119 nan 8.150 nan 0.000 0.442 129 R N -0.154 120.143 120.500 -0.339 0.000 2.091 129 R HA -0.124 4.213 4.340 -0.005 0.000 0.238 129 R C 2.432 178.699 176.300 -0.055 0.000 1.136 129 R CA 1.499 57.379 56.100 -0.367 0.000 0.959 129 R CB -1.375 28.443 30.300 -0.804 0.000 0.856 129 R HN 0.535 nan 8.270 nan 0.000 0.437 130 A N 0.266 123.120 122.820 0.056 0.000 1.892 130 A HA -0.179 4.137 4.320 -0.005 0.000 0.218 130 A C 2.133 179.714 177.584 -0.005 0.000 1.188 130 A CA 1.544 53.664 52.037 0.139 0.000 0.631 130 A CB -0.742 18.352 19.000 0.155 0.000 0.822 130 A HN 0.249 nan 8.150 nan 0.000 0.447 131 F N -0.017 119.945 119.950 0.020 0.000 2.206 131 F HA -0.051 4.473 4.527 -0.004 0.000 0.298 131 F C 2.423 178.215 175.800 -0.015 0.000 1.090 131 F CA 1.429 59.430 58.000 0.003 0.000 1.323 131 F CB -0.330 38.666 39.000 -0.007 0.000 1.028 131 F HN 0.300 nan 8.300 nan 0.000 0.492 132 E N 0.364 120.640 120.200 0.126 0.000 2.070 132 E HA -0.244 4.103 4.350 -0.005 0.000 0.197 132 E C 2.318 178.931 176.600 0.021 0.000 1.004 132 E CA 1.394 57.821 56.400 0.045 0.000 0.805 132 E CB -0.455 29.241 29.700 -0.007 0.000 0.744 132 E HN 0.398 nan 8.360 nan 0.000 0.451 133 L N 0.252 121.486 121.223 0.018 0.000 2.017 133 L HA -0.224 4.112 4.340 -0.005 0.000 0.208 133 L C 2.640 179.491 176.870 -0.032 0.000 1.073 133 L CA 1.137 55.978 54.840 0.002 0.000 0.745 133 L CB -0.250 41.825 42.059 0.026 0.000 0.894 133 L HN 0.231 nan 8.230 nan 0.000 0.432 134 M N -1.363 118.199 119.600 -0.063 0.000 2.117 134 M HA -0.204 4.273 4.480 -0.005 0.000 0.262 134 M C 2.306 178.581 176.300 -0.041 0.000 1.065 134 M CA 1.343 56.591 55.300 -0.086 0.000 1.114 134 M CB -0.403 32.084 32.600 -0.188 0.000 1.361 134 M HN 0.100 nan 8.290 nan 0.000 0.408 135 V N 0.737 120.648 119.914 -0.005 0.000 2.324 135 V HA -0.292 3.825 4.120 -0.005 0.000 0.250 135 V C 2.012 178.092 176.094 -0.024 0.000 1.060 135 V CA 2.051 64.353 62.300 0.005 0.000 1.042 135 V CB -0.759 31.081 31.823 0.028 0.000 0.650 135 V HN 0.503 nan 8.190 nan 0.000 0.450 136 E N 0.085 120.265 120.200 -0.033 0.000 2.160 136 E HA -0.228 4.119 4.350 -0.005 0.000 0.195 136 E C 2.251 178.790 176.600 -0.102 0.000 0.991 136 E CA 1.783 58.148 56.400 -0.057 0.000 0.810 136 E CB -0.284 29.387 29.700 -0.048 0.000 0.742 136 E HN 0.842 nan 8.360 nan 0.000 0.466 137 T N -1.335 113.164 114.554 -0.091 0.000 3.035 137 T HA -0.114 4.233 4.350 -0.005 0.000 0.268 137 T C 1.111 175.746 174.700 -0.108 0.000 1.109 137 T CA 0.746 62.775 62.100 -0.119 0.000 1.119 137 T CB -0.017 68.819 68.868 -0.054 0.000 0.900 137 T HN 0.037 nan 8.240 nan 0.000 0.503 138 N N 0.461 119.118 118.700 -0.071 0.000 2.753 138 N HA -0.156 4.580 4.740 -0.005 0.000 0.251 138 N C -0.411 175.081 175.510 -0.029 0.000 1.097 138 N CA 1.017 54.037 53.050 -0.049 0.000 0.786 138 N CB -1.736 36.714 38.487 -0.062 0.000 1.137 138 N HN 0.621 nan 8.380 nan 0.000 0.566 139 S N 0.276 115.963 115.700 -0.023 0.000 2.415 139 S HA 0.368 4.835 4.470 -0.005 0.000 0.313 139 S C 1.318 175.916 174.600 -0.003 0.000 1.067 139 S CA -0.450 57.745 58.200 -0.008 0.000 1.099 139 S CB 0.624 63.824 63.200 -0.001 0.000 0.991 139 S HN 0.266 nan 8.310 nan 0.000 0.491 140 M N 5.464 125.066 119.600 0.003 0.000 2.229 140 M HA 0.076 4.552 4.480 -0.005 0.000 0.264 140 M C 1.791 178.099 176.300 0.014 0.000 1.063 140 M CA 1.717 57.023 55.300 0.011 0.000 1.114 140 M CB -0.357 32.249 32.600 0.012 0.000 1.387 140 M HN 0.583 nan 8.290 nan 0.000 0.420 141 K N 0.121 120.527 120.400 0.010 0.000 2.057 141 K HA 0.056 4.373 4.320 -0.005 0.000 0.206 141 K C 1.788 178.392 176.600 0.006 0.000 1.050 141 K CA 1.793 58.086 56.287 0.010 0.000 0.935 141 K CB -0.668 31.838 32.500 0.010 0.000 0.715 141 K HN 0.348 nan 8.250 nan 0.000 0.439 142 A N 0.534 123.352 122.820 -0.002 0.000 1.930 142 A HA -0.081 4.236 4.320 -0.005 0.000 0.217 142 A C 2.241 179.805 177.584 -0.033 0.000 1.175 142 A CA 1.396 53.423 52.037 -0.016 0.000 0.627 142 A CB -0.648 18.341 19.000 -0.018 0.000 0.815 142 A HN 0.371 nan 8.150 nan 0.000 0.443 143 L N -0.409 120.801 121.223 -0.023 0.000 2.056 143 L HA -0.187 4.149 4.340 -0.005 0.000 0.207 143 L C 2.648 179.545 176.870 0.046 0.000 1.078 143 L CA 1.998 56.829 54.840 -0.015 0.000 0.749 143 L CB -0.238 41.841 42.059 0.032 0.000 0.901 143 L HN 0.656 nan 8.230 nan 0.000 0.433 144 E N 0.287 120.515 120.200 0.046 0.000 2.110 144 E HA -0.256 4.091 4.350 -0.005 0.000 0.193 144 E C 2.223 178.851 176.600 0.047 0.000 0.988 144 E CA 1.556 57.990 56.400 0.056 0.000 0.804 144 E CB -0.168 29.554 29.700 0.037 0.000 0.745 144 E HN 0.602 nan 8.360 nan 0.000 0.458 145 I N 0.706 121.289 120.570 0.023 0.000 2.179 145 I HA -0.290 3.876 4.170 -0.005 0.000 0.242 145 I C 2.440 178.566 176.117 0.015 0.000 1.088 145 I CA 0.993 62.302 61.300 0.015 0.000 1.357 145 I CB -0.096 37.905 38.000 0.003 0.000 1.051 145 I HN 0.181 nan 8.210 nan 0.000 0.409 146 L N -0.059 121.157 121.223 -0.012 0.000 2.209 146 L HA -0.035 4.302 4.340 -0.005 0.000 0.207 146 L C 2.723 179.646 176.870 0.088 0.000 1.094 146 L CA 0.820 55.643 54.840 -0.029 0.000 0.790 146 L CB -0.547 41.410 42.059 -0.169 0.000 0.932 146 L HN 0.176 nan 8.230 nan 0.000 0.447 147 A N 0.316 123.253 122.820 0.195 0.000 1.883 147 A HA -0.263 4.054 4.320 -0.005 0.000 0.217 147 A C 2.435 180.114 177.584 0.159 0.000 1.186 147 A CA 1.914 54.164 52.037 0.354 0.000 0.624 147 A CB -0.577 18.614 19.000 0.318 0.000 0.822 147 A HN 0.346 nan 8.150 nan 0.000 0.444 148 R N -0.398 120.160 120.500 0.097 0.000 2.073 148 R HA -0.126 4.211 4.340 -0.005 0.000 0.234 148 R C 2.338 178.670 176.300 0.053 0.000 1.134 148 R CA 1.584 57.718 56.100 0.056 0.000 0.952 148 R CB -0.482 29.842 30.300 0.041 0.000 0.850 148 R HN 0.431 nan 8.270 nan 0.000 0.433 149 A N 0.263 123.117 122.820 0.056 0.000 1.908 149 A HA -0.163 4.154 4.320 -0.005 0.000 0.218 149 A C 2.207 179.832 177.584 0.068 0.000 1.181 149 A CA 2.080 54.146 52.037 0.049 0.000 0.627 149 A CB -0.580 18.440 19.000 0.033 0.000 0.818 149 A HN 0.475 nan 8.150 nan 0.000 0.445 150 S N -0.884 114.878 115.700 0.104 0.000 2.402 150 S HA -0.126 4.341 4.470 -0.005 0.000 0.229 150 S C 2.097 176.717 174.600 0.035 0.000 1.021 150 S CA 1.037 59.304 58.200 0.112 0.000 0.974 150 S CB -0.322 62.982 63.200 0.174 0.000 0.800 150 S HN 0.610 nan 8.310 nan 0.000 0.484 151 R N 1.347 121.859 120.500 0.021 0.000 2.075 151 R HA -0.018 4.319 4.340 -0.005 0.000 0.232 151 R C 2.010 178.315 176.300 0.007 0.000 1.126 151 R CA 1.187 57.282 56.100 -0.008 0.000 0.963 151 R CB -0.673 29.622 30.300 -0.008 0.000 0.858 151 R HN 0.327 nan 8.270 nan 0.000 0.435 152 V N 1.452 121.379 119.914 0.022 0.000 2.427 152 V HA -0.217 3.900 4.120 -0.005 0.000 0.248 152 V C 2.462 178.574 176.094 0.030 0.000 1.051 152 V CA 1.531 63.844 62.300 0.022 0.000 1.048 152 V CB -0.336 31.500 31.823 0.022 0.000 0.666 152 V HN 0.252 nan 8.190 nan 0.000 0.456 153 I N 0.579 121.176 120.570 0.045 0.000 2.163 153 I HA -0.298 3.869 4.170 -0.005 0.000 0.243 153 I C 2.674 178.827 176.117 0.061 0.000 1.085 153 I CA 1.761 63.098 61.300 0.062 0.000 1.347 153 I CB -0.625 37.434 38.000 0.097 0.000 1.044 153 I HN 0.292 nan 8.210 nan 0.000 0.408 154 A N 0.211 123.060 122.820 0.048 0.000 1.902 154 A HA -0.241 4.076 4.320 -0.005 0.000 0.217 154 A C 2.225 179.828 177.584 0.031 0.000 1.181 154 A CA 1.817 53.878 52.037 0.040 0.000 0.623 154 A CB -0.632 18.372 19.000 0.005 0.000 0.818 154 A HN 0.473 nan 8.150 nan 0.000 0.443 155 E N -0.800 119.412 120.200 0.020 0.000 2.051 155 E HA -0.140 4.207 4.350 -0.005 0.000 0.192 155 E C 2.169 178.783 176.600 0.022 0.000 0.991 155 E CA 0.860 57.270 56.400 0.016 0.000 0.799 155 E CB -0.399 29.307 29.700 0.011 0.000 0.748 155 E HN 0.618 nan 8.360 nan 0.000 0.449 156 G N 1.277 110.091 108.800 0.024 0.000 2.422 156 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.218 156 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.218 156 G C 1.423 176.345 174.900 0.035 0.000 1.146 156 G CA 0.457 45.570 45.100 0.022 0.000 0.769 156 G HN 0.118 nan 8.290 nan 0.000 0.547 157 E N 0.262 120.491 120.200 0.049 0.000 2.107 157 E HA -0.051 4.296 4.350 -0.005 0.000 0.191 157 E C 2.858 179.494 176.600 0.060 0.000 0.982 157 E CA 0.632 57.071 56.400 0.064 0.000 0.809 157 E CB -0.271 29.476 29.700 0.079 0.000 0.756 157 E HN 0.325 nan 8.360 nan 0.000 0.459 158 V N 1.749 121.690 119.914 0.046 0.000 2.343 158 V HA -0.237 3.880 4.120 -0.005 0.000 0.247 158 V C 2.464 178.584 176.094 0.044 0.000 1.051 158 V CA 1.291 63.613 62.300 0.038 0.000 1.036 158 V CB -0.487 31.350 31.823 0.023 0.000 0.654 158 V HN 0.174 nan 8.190 nan 0.000 0.451 159 L N 0.095 121.342 121.223 0.040 0.000 2.042 159 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 159 L C 2.489 179.395 176.870 0.060 0.000 1.076 159 L CA 2.264 57.128 54.840 0.041 0.000 0.749 159 L CB -0.911 41.164 42.059 0.027 0.000 0.893 159 L HN 0.438 nan 8.230 nan 0.000 0.432 160 Q N -1.151 118.689 119.800 0.066 0.000 2.050 160 Q HA -0.250 4.086 4.340 -0.005 0.000 0.202 160 Q C 2.292 178.393 176.000 0.169 0.000 0.980 160 Q CA 2.064 57.921 55.803 0.090 0.000 0.840 160 Q CB -0.304 28.481 28.738 0.078 0.000 0.898 160 Q HN 0.484 nan 8.270 nan 0.000 0.424 161 L N 0.290 121.605 121.223 0.153 0.000 2.043 161 L HA -0.221 4.116 4.340 -0.005 0.000 0.212 161 L C 2.163 179.113 176.870 0.133 0.000 1.075 161 L CA 1.778 56.707 54.840 0.148 0.000 0.752 161 L CB -0.358 41.731 42.059 0.051 0.000 0.891 161 L HN 0.347 nan 8.230 nan 0.000 0.432 162 M N -1.316 118.341 119.600 0.095 0.000 2.236 162 M HA -0.041 4.436 4.480 -0.005 0.000 0.266 162 M C 2.137 178.496 176.300 0.098 0.000 1.070 162 M CA 1.472 56.815 55.300 0.071 0.000 1.137 162 M CB -0.896 31.730 32.600 0.043 0.000 1.378 162 M HN 0.262 nan 8.290 nan 0.000 0.426 163 R N -1.728 118.840 120.500 0.113 0.000 2.394 163 R HA 0.252 4.589 4.340 -0.005 0.000 0.220 163 R C 1.683 178.032 176.300 0.082 0.000 0.887 163 R CA 0.126 56.278 56.100 0.087 0.000 1.034 163 R CB 0.342 30.679 30.300 0.062 0.000 1.179 163 R HN 0.159 nan 8.270 nan 0.000 0.561 164 S N 0.143 115.893 115.700 0.083 0.000 2.603 164 S HA 0.047 4.513 4.470 -0.005 0.000 0.220 164 S C 0.717 175.203 174.600 -0.190 0.000 0.967 164 S CA 0.360 58.532 58.200 -0.047 0.000 0.920 164 S CB -0.042 63.099 63.200 -0.099 0.000 0.773 164 S HN 0.336 nan 8.310 nan 0.000 0.529 165 H N 1.613 120.697 119.070 0.024 0.000 2.524 165 H HA 0.246 4.800 4.556 -0.004 0.000 0.299 165 H C -0.546 174.784 175.328 0.003 0.000 1.074 165 H CA 0.027 56.081 56.048 0.009 0.000 1.115 165 H CB -0.146 29.618 29.762 0.002 0.000 1.522 165 H HN 0.569 nan 8.280 nan 0.000 0.543 166 D N -1.185 119.249 120.400 0.058 0.000 2.756 166 D HA 0.129 4.765 4.640 -0.005 0.000 0.226 166 D C 0.960 177.262 176.300 0.004 0.000 1.186 166 D CA -0.841 53.180 54.000 0.035 0.000 0.845 166 D CB 1.004 41.829 40.800 0.041 0.000 1.610 166 D HN -0.046 nan 8.370 nan 0.000 0.465 167 L N -0.278 120.944 121.223 -0.001 0.000 2.465 167 L HA 0.249 4.585 4.340 -0.005 0.000 0.224 167 L C 1.124 177.974 176.870 -0.032 0.000 1.145 167 L CA 0.376 55.198 54.840 -0.030 0.000 0.834 167 L CB -0.785 41.261 42.059 -0.021 0.000 0.944 167 L HN 0.295 nan 8.230 nan 0.000 0.451 168 N N 0.745 119.440 118.700 -0.008 0.000 2.597 168 N HA 0.185 4.922 4.740 -0.005 0.000 0.269 168 N C -0.469 175.042 175.510 0.001 0.000 1.204 168 N CA -0.280 52.767 53.050 -0.005 0.000 0.947 168 N CB 0.031 38.522 38.487 0.007 0.000 1.258 168 N HN 0.185 nan 8.380 nan 0.000 0.508 169 L N 0.946 122.166 121.223 -0.006 0.000 2.319 169 L HA 0.386 4.723 4.340 -0.005 0.000 0.280 169 L C 0.451 177.325 176.870 0.008 0.000 1.099 169 L CA -0.284 54.563 54.840 0.012 0.000 0.828 169 L CB 0.602 42.670 42.059 0.016 0.000 1.150 169 L HN 0.195 nan 8.230 nan 0.000 0.442 170 S N 2.979 118.697 115.700 0.030 0.000 2.632 170 S HA 0.188 4.655 4.470 -0.005 0.000 0.267 170 S C 0.779 175.417 174.600 0.064 0.000 1.276 170 S CA 0.083 58.301 58.200 0.031 0.000 0.998 170 S CB 1.041 64.261 63.200 0.034 0.000 0.953 170 S HN 0.843 nan 8.310 nan 0.000 0.547 171 Q N 1.044 120.877 119.800 0.055 0.000 2.124 171 Q HA -0.076 4.261 4.340 -0.005 0.000 0.202 171 Q C 2.127 178.227 176.000 0.166 0.000 0.977 171 Q CA 1.546 57.413 55.803 0.105 0.000 0.850 171 Q CB -0.703 28.071 28.738 0.059 0.000 0.901 171 Q HN 0.942 nan 8.270 nan 0.000 0.429 172 A N -0.306 122.576 122.820 0.104 0.000 1.898 172 A HA -0.114 4.203 4.320 -0.005 0.000 0.216 172 A C 2.180 179.811 177.584 0.078 0.000 1.181 172 A CA 1.452 53.541 52.037 0.086 0.000 0.620 172 A CB -0.677 18.358 19.000 0.058 0.000 0.819 172 A HN 0.294 nan 8.150 nan 0.000 0.442 173 V N -1.174 118.787 119.914 0.080 0.000 2.343 173 V HA -0.279 3.837 4.120 -0.005 0.000 0.247 173 V C 2.363 178.505 176.094 0.079 0.000 1.051 173 V CA 2.055 64.395 62.300 0.066 0.000 1.036 173 V CB -1.128 30.731 31.823 0.061 0.000 0.654 173 V HN 0.720 nan 8.190 nan 0.000 0.451 174 Y N 0.773 121.079 120.300 0.009 0.000 2.114 174 Y HA -0.256 4.291 4.550 -0.006 0.000 0.282 174 Y C 2.188 178.094 175.900 0.011 0.000 1.165 174 Y CA 1.817 59.922 58.100 0.008 0.000 1.148 174 Y CB -0.330 38.133 38.460 0.005 0.000 0.972 174 Y HN 0.154 nan 8.280 nan 0.000 0.504 175 L N 0.174 121.358 121.223 -0.064 0.000 2.201 175 L HA -0.170 4.167 4.340 -0.005 0.000 0.212 175 L C 2.572 179.353 176.870 -0.147 0.000 1.105 175 L CA 1.680 56.429 54.840 -0.151 0.000 0.775 175 L CB -0.560 41.526 42.059 0.046 0.000 0.913 175 L HN 0.363 nan 8.230 nan 0.000 0.440 176 E N 0.937 121.092 120.200 -0.076 0.000 2.072 176 E HA -0.212 4.135 4.350 -0.005 0.000 0.191 176 E C 2.325 178.876 176.600 -0.082 0.000 0.985 176 E CA 1.081 57.449 56.400 -0.054 0.000 0.801 176 E CB 0.033 29.726 29.700 -0.013 0.000 0.750 176 E HN 0.448 nan 8.360 nan 0.000 0.452 177 I N 1.624 122.128 120.570 -0.110 0.000 2.127 177 I HA -0.290 3.877 4.170 -0.005 0.000 0.241 177 I C 2.669 178.696 176.117 -0.150 0.000 1.075 177 I CA 1.359 62.594 61.300 -0.107 0.000 1.334 177 I CB -0.448 37.495 38.000 -0.096 0.000 1.040 177 I HN 0.317 nan 8.210 nan 0.000 0.405 178 I N -1.241 119.151 120.570 -0.297 0.000 2.493 178 I HA -0.256 3.911 4.170 -0.005 0.000 0.254 178 I C 2.508 178.538 176.117 -0.145 0.000 1.160 178 I CA 1.348 62.499 61.300 -0.249 0.000 1.445 178 I CB -0.638 37.122 38.000 -0.400 0.000 1.086 178 I HN 0.298 nan 8.210 nan 0.000 0.433 179 Q N 1.664 121.374 119.800 -0.150 0.000 2.084 179 Q HA -0.173 4.164 4.340 -0.005 0.000 0.202 179 Q C 2.337 178.313 176.000 -0.040 0.000 0.978 179 Q CA 1.997 57.742 55.803 -0.096 0.000 0.844 179 Q CB -0.106 28.578 28.738 -0.089 0.000 0.898 179 Q HN 0.697 nan 8.270 nan 0.000 0.426 180 A N 1.619 124.418 122.820 -0.035 0.000 1.855 180 A HA -0.168 4.149 4.320 -0.005 0.000 0.213 180 A C 1.960 179.552 177.584 0.014 0.000 1.195 180 A CA 1.583 53.616 52.037 -0.006 0.000 0.610 180 A CB -0.456 18.541 19.000 -0.005 0.000 0.837 180 A HN 0.484 nan 8.150 nan 0.000 0.444 181 K N -1.681 118.726 120.400 0.012 0.000 2.296 181 K HA 0.050 4.367 4.320 -0.005 0.000 0.200 181 K C 1.158 177.797 176.600 0.066 0.000 1.048 181 K CA 1.813 58.125 56.287 0.042 0.000 0.966 181 K CB -0.065 32.460 32.500 0.041 0.000 0.754 181 K HN 0.295 nan 8.250 nan 0.000 0.466 182 T N -0.428 114.167 114.554 0.067 0.000 3.176 182 T HA 0.256 4.603 4.350 -0.005 0.000 0.259 182 T C 1.815 176.620 174.700 0.175 0.000 0.978 182 T CA 0.252 62.432 62.100 0.135 0.000 1.050 182 T CB 0.183 69.168 68.868 0.195 0.000 1.136 182 T HN 0.268 nan 8.240 nan 0.000 0.465 183 A N 1.440 124.326 122.820 0.111 0.000 1.968 183 A HA 0.004 4.321 4.320 -0.005 0.000 0.217 183 A C 2.049 179.696 177.584 0.105 0.000 1.169 183 A CA 1.701 53.806 52.037 0.113 0.000 0.638 183 A CB -0.434 18.551 19.000 -0.025 0.000 0.812 183 A HN 0.400 nan 8.150 nan 0.000 0.446 184 E N -0.456 119.777 120.200 0.054 0.000 2.110 184 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 184 E C 1.762 178.375 176.600 0.022 0.000 0.988 184 E CA 0.962 57.384 56.400 0.036 0.000 0.804 184 E CB -0.269 29.446 29.700 0.025 0.000 0.745 184 E HN 0.425 nan 8.360 nan 0.000 0.458 185 L N -0.462 120.753 121.223 -0.014 0.000 2.083 185 L HA -0.058 4.279 4.340 -0.005 0.000 0.209 185 L C 1.802 178.568 176.870 -0.173 0.000 1.083 185 L CA 1.595 56.370 54.840 -0.108 0.000 0.752 185 L CB -0.590 41.363 42.059 -0.176 0.000 0.899 185 L HN 0.192 nan 8.230 nan 0.000 0.433 186 F N -0.565 119.323 119.950 -0.104 0.000 2.102 186 F HA -0.207 4.317 4.527 -0.005 0.000 0.298 186 F C 2.490 178.246 175.800 -0.074 0.000 1.105 186 F CA 1.376 59.301 58.000 -0.125 0.000 1.239 186 F CB -0.832 38.062 39.000 -0.176 0.000 0.991 186 F HN 0.172 nan 8.300 nan 0.000 0.474 187 A N 0.160 123.060 122.820 0.134 0.000 1.883 187 A HA -0.175 4.142 4.320 -0.005 0.000 0.217 187 A C 2.380 179.994 177.584 0.051 0.000 1.186 187 A CA 1.968 54.052 52.037 0.078 0.000 0.624 187 A CB -1.396 17.635 19.000 0.053 0.000 0.822 187 A HN 0.338 nan 8.150 nan 0.000 0.444 188 A N -0.179 122.655 122.820 0.024 0.000 1.883 188 A HA 0.107 4.424 4.320 -0.005 0.000 0.217 188 A C 2.543 180.118 177.584 -0.015 0.000 1.186 188 A CA 2.383 54.421 52.037 0.000 0.000 0.624 188 A CB -1.152 17.841 19.000 -0.013 0.000 0.822 188 A HN 1.154 nan 8.150 nan 0.000 0.444 189 A N 0.156 122.957 122.820 -0.032 0.000 1.883 189 A HA -0.145 4.172 4.320 -0.005 0.000 0.217 189 A C 2.489 180.065 177.584 -0.013 0.000 1.186 189 A CA 2.568 54.579 52.037 -0.043 0.000 0.624 189 A CB -1.038 17.913 19.000 -0.083 0.000 0.822 189 A HN 0.715 nan 8.150 nan 0.000 0.444 190 S N -0.364 115.355 115.700 0.031 0.000 2.355 190 S HA -0.163 4.304 4.470 -0.005 0.000 0.222 190 S C 1.895 176.496 174.600 0.002 0.000 1.031 190 S CA 1.189 59.407 58.200 0.029 0.000 0.993 190 S CB -0.446 62.823 63.200 0.116 0.000 0.859 190 S HN 0.708 nan 8.310 nan 0.000 0.453 191 E N 1.727 121.940 120.200 0.022 0.000 2.077 191 E HA -0.116 4.230 4.350 -0.005 0.000 0.193 191 E C 2.180 178.778 176.600 -0.003 0.000 0.989 191 E CA 0.934 57.344 56.400 0.017 0.000 0.800 191 E CB -0.312 29.405 29.700 0.029 0.000 0.746 191 E HN 0.546 nan 8.360 nan 0.000 0.452 192 A N 0.821 123.634 122.820 -0.012 0.000 1.902 192 A HA -0.102 4.214 4.320 -0.005 0.000 0.217 192 A C 2.403 179.974 177.584 -0.021 0.000 1.181 192 A CA 1.712 53.739 52.037 -0.017 0.000 0.623 192 A CB -1.211 17.772 19.000 -0.028 0.000 0.818 192 A HN 0.450 nan 8.150 nan 0.000 0.443 193 G N -0.325 108.448 108.800 -0.044 0.000 2.476 193 G HA2 -0.075 3.882 3.960 -0.005 0.000 0.218 193 G HA3 -0.075 3.882 3.960 -0.005 0.000 0.218 193 G C 1.776 176.600 174.900 -0.127 0.000 1.164 193 G CA 1.703 46.744 45.100 -0.099 0.000 0.768 193 G HN 0.832 nan 8.290 nan 0.000 0.560 194 A N -0.080 122.681 122.820 -0.098 0.000 1.902 194 A HA 0.078 4.395 4.320 -0.005 0.000 0.217 194 A C 2.607 180.170 177.584 -0.035 0.000 1.181 194 A CA 1.831 53.823 52.037 -0.075 0.000 0.623 194 A CB -0.729 18.258 19.000 -0.022 0.000 0.818 194 A HN 0.281 nan 8.150 nan 0.000 0.443 195 V N 0.880 120.786 119.914 -0.015 0.000 2.407 195 V HA -0.253 3.864 4.120 -0.005 0.000 0.248 195 V C 2.814 178.913 176.094 0.008 0.000 1.055 195 V CA 2.334 64.635 62.300 0.001 0.000 1.049 195 V CB -0.775 31.051 31.823 0.005 0.000 0.662 195 V HN 0.692 nan 8.190 nan 0.000 0.455 196 S N 1.052 116.760 115.700 0.013 0.000 2.383 196 S HA -0.202 4.265 4.470 -0.005 0.000 0.229 196 S C 2.101 176.730 174.600 0.048 0.000 1.030 196 S CA 1.319 59.550 58.200 0.053 0.000 1.002 196 S CB -0.578 62.691 63.200 0.114 0.000 0.829 196 S HN 0.659 nan 8.310 nan 0.000 0.467 197 A N 1.008 123.827 122.820 -0.002 0.000 2.168 197 A HA 0.427 4.744 4.320 -0.005 0.000 0.215 197 A C 1.747 179.332 177.584 0.001 0.000 1.152 197 A CA 0.839 52.866 52.037 -0.018 0.000 0.716 197 A CB -1.118 17.833 19.000 -0.081 0.000 0.794 197 A HN 1.319 nan 8.150 nan 0.000 0.465 198 G N -0.818 107.987 108.800 0.009 0.000 2.212 198 G HA2 -0.076 3.880 3.960 -0.005 0.000 0.255 198 G HA3 -0.076 3.880 3.960 -0.005 0.000 0.255 198 G C 0.255 175.159 174.900 0.008 0.000 1.062 198 G CA 0.504 45.611 45.100 0.012 0.000 0.815 198 G HN 1.602 nan 8.290 nan 0.000 0.497 199 V N -2.639 117.279 119.914 0.007 0.000 3.463 199 V HA 0.829 4.946 4.120 -0.005 0.000 0.302 199 V C 0.812 176.911 176.094 0.009 0.000 1.097 199 V CA -0.635 61.671 62.300 0.010 0.000 1.003 199 V CB 1.151 32.986 31.823 0.021 0.000 1.229 199 V HN 0.402 nan 8.190 nan 0.000 0.444 200 D N 0.361 120.763 120.400 0.004 0.000 2.360 200 D HA 0.085 4.722 4.640 -0.005 0.000 0.242 200 D C 1.395 177.697 176.300 0.004 0.000 1.184 200 D CA 0.255 54.253 54.000 -0.002 0.000 0.930 200 D CB 1.817 42.608 40.800 -0.015 0.000 1.161 200 D HN 0.683 nan 8.370 nan 0.000 0.447 201 V N -1.736 118.179 119.914 0.002 0.000 2.626 201 V HA -0.120 3.997 4.120 -0.005 0.000 0.252 201 V C 2.309 178.407 176.094 0.007 0.000 1.067 201 V CA 1.623 63.928 62.300 0.008 0.000 1.081 201 V CB -1.159 30.668 31.823 0.006 0.000 0.686 201 V HN 0.672 nan 8.190 nan 0.000 0.468 202 A N 0.875 123.688 122.820 -0.012 0.000 1.877 202 A HA -0.175 4.142 4.320 -0.005 0.000 0.216 202 A C 2.349 179.915 177.584 -0.030 0.000 1.186 202 A CA 2.203 54.222 52.037 -0.031 0.000 0.620 202 A CB -0.547 18.415 19.000 -0.063 0.000 0.822 202 A HN 0.600 nan 8.150 nan 0.000 0.443 203 K N 0.255 120.642 120.400 -0.022 0.000 2.057 203 K HA -0.117 4.200 4.320 -0.005 0.000 0.206 203 K C 2.440 179.148 176.600 0.180 0.000 1.050 203 K CA 1.650 57.980 56.287 0.072 0.000 0.935 203 K CB -0.238 32.334 32.500 0.119 0.000 0.715 203 K HN 0.665 nan 8.250 nan 0.000 0.439 204 S N 1.178 116.936 115.700 0.096 0.000 2.383 204 S HA -0.099 4.368 4.470 -0.005 0.000 0.227 204 S C 1.809 176.458 174.600 0.082 0.000 1.026 204 S CA 0.768 59.015 58.200 0.079 0.000 0.981 204 S CB -0.118 63.107 63.200 0.042 0.000 0.818 204 S HN 0.159 nan 8.310 nan 0.000 0.472 205 E N 2.092 122.333 120.200 0.068 0.000 2.072 205 E HA 0.048 4.395 4.350 -0.005 0.000 0.191 205 E C 2.444 179.101 176.600 0.095 0.000 0.985 205 E CA 1.219 57.658 56.400 0.065 0.000 0.801 205 E CB -0.801 28.923 29.700 0.040 0.000 0.750 205 E HN 0.640 nan 8.360 nan 0.000 0.452 206 A N 0.993 123.885 122.820 0.120 0.000 1.902 206 A HA -0.140 4.177 4.320 -0.005 0.000 0.217 206 A C 2.393 180.126 177.584 0.249 0.000 1.181 206 A CA 1.143 53.289 52.037 0.182 0.000 0.623 206 A CB -0.697 18.420 19.000 0.195 0.000 0.818 206 A HN 0.192 nan 8.150 nan 0.000 0.443 207 L N -1.246 120.122 121.223 0.241 0.000 2.072 207 L HA -0.127 4.210 4.340 -0.005 0.000 0.205 207 L C 2.758 179.733 176.870 0.176 0.000 1.079 207 L CA 1.464 56.408 54.840 0.173 0.000 0.752 207 L CB -0.378 41.716 42.059 0.057 0.000 0.906 207 L HN 0.471 nan 8.230 nan 0.000 0.436 208 R N 0.229 120.805 120.500 0.127 0.000 2.096 208 R HA -0.264 4.073 4.340 -0.005 0.000 0.240 208 R C 2.031 178.394 176.300 0.105 0.000 1.139 208 R CA 2.325 58.485 56.100 0.100 0.000 0.952 208 R CB -0.361 29.981 30.300 0.071 0.000 0.854 208 R HN 0.265 nan 8.270 nan 0.000 0.436 209 D N -0.591 119.880 120.400 0.117 0.000 2.123 209 D HA -0.232 4.405 4.640 -0.005 0.000 0.196 209 D C 1.719 178.088 176.300 0.116 0.000 0.992 209 D CA 1.354 55.419 54.000 0.108 0.000 0.833 209 D CB -0.320 40.551 40.800 0.118 0.000 0.954 209 D HN 0.387 nan 8.370 nan 0.000 0.455 210 Y N 0.433 120.769 120.300 0.061 0.000 2.114 210 Y HA -0.100 4.447 4.550 -0.005 0.000 0.284 210 Y C 2.282 178.197 175.900 0.025 0.000 1.143 210 Y CA 2.540 60.667 58.100 0.046 0.000 1.135 210 Y CB -0.699 37.782 38.460 0.036 0.000 0.980 210 Y HN -0.016 nan 8.280 nan 0.000 0.499 211 G N 0.310 109.102 108.800 -0.012 0.000 2.418 211 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.217 211 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.217 211 G C 1.581 176.423 174.900 -0.096 0.000 1.158 211 G CA 0.989 46.045 45.100 -0.072 0.000 0.771 211 G HN 0.450 nan 8.290 nan 0.000 0.545 212 L N 1.256 122.458 121.223 -0.035 0.000 1.994 212 L HA -0.030 4.307 4.340 -0.005 0.000 0.208 212 L C 2.437 179.244 176.870 -0.104 0.000 1.071 212 L CA 1.799 56.618 54.840 -0.035 0.000 0.745 212 L CB -0.596 41.463 42.059 -0.000 0.000 0.892 212 L HN 0.138 nan 8.230 nan 0.000 0.431 213 N N -0.468 118.177 118.700 -0.092 0.000 2.166 213 N HA -0.214 4.523 4.740 -0.005 0.000 0.186 213 N C 1.925 177.330 175.510 -0.174 0.000 1.019 213 N CA 1.657 54.667 53.050 -0.066 0.000 0.856 213 N CB -0.360 38.154 38.487 0.044 0.000 0.993 213 N HN 0.352 nan 8.380 nan 0.000 0.426 214 L N 1.133 122.140 121.223 -0.360 0.000 2.042 214 L HA -0.068 4.269 4.340 -0.005 0.000 0.210 214 L C 2.211 178.804 176.870 -0.463 0.000 1.076 214 L CA 1.765 56.325 54.840 -0.467 0.000 0.749 214 L CB -0.741 40.870 42.059 -0.747 0.000 0.893 214 L HN 0.102 nan 8.230 nan 0.000 0.432 215 G N -0.601 107.918 108.800 -0.469 0.000 2.408 215 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.217 215 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.217 215 G C 1.534 176.356 174.900 -0.131 0.000 1.150 215 G CA 0.934 45.820 45.100 -0.356 0.000 0.776 215 G HN 0.398 nan 8.290 nan 0.000 0.542 216 L N 0.761 121.849 121.223 -0.225 0.000 1.989 216 L HA -0.104 4.233 4.340 -0.005 0.000 0.211 216 L C 3.445 180.188 176.870 -0.213 0.000 1.071 216 L CA 1.189 55.815 54.840 -0.358 0.000 0.749 216 L CB -0.561 40.974 42.059 -0.874 0.000 0.890 216 L HN 0.292 nan 8.230 nan 0.000 0.431 217 A N -0.090 122.663 122.820 -0.112 0.000 1.892 217 A HA -0.305 4.012 4.320 -0.005 0.000 0.218 217 A C 2.210 179.790 177.584 -0.007 0.000 1.188 217 A CA 1.958 54.005 52.037 0.017 0.000 0.631 217 A CB -1.019 18.001 19.000 0.034 0.000 0.822 217 A HN 0.398 nan 8.150 nan 0.000 0.447 218 F N 0.285 120.121 119.950 -0.190 0.000 2.095 218 F HA -0.248 4.275 4.527 -0.006 0.000 0.298 218 F C 2.525 178.290 175.800 -0.059 0.000 1.104 218 F CA 2.499 60.397 58.000 -0.170 0.000 1.232 218 F CB -0.285 38.510 39.000 -0.342 0.000 0.987 218 F HN 0.318 nan 8.300 nan 0.000 0.475 219 Q N 0.567 120.436 119.800 0.114 0.000 2.083 219 Q HA -0.109 4.228 4.340 -0.005 0.000 0.198 219 Q C 2.115 178.132 176.000 0.029 0.000 0.969 219 Q CA 1.784 57.634 55.803 0.078 0.000 0.838 219 Q CB -0.550 28.247 28.738 0.098 0.000 0.900 219 Q HN 0.585 nan 8.270 nan 0.000 0.436 220 L N -0.247 120.999 121.223 0.038 0.000 2.012 220 L HA -0.228 4.109 4.340 -0.005 0.000 0.210 220 L C 2.373 179.255 176.870 0.021 0.000 1.073 220 L CA 1.370 56.264 54.840 0.089 0.000 0.748 220 L CB -0.790 41.337 42.059 0.114 0.000 0.891 220 L HN 0.309 nan 8.230 nan 0.000 0.431 221 A N -0.287 122.494 122.820 -0.066 0.000 1.902 221 A HA -0.303 4.014 4.320 -0.005 0.000 0.217 221 A C 1.957 179.448 177.584 -0.154 0.000 1.181 221 A CA 2.153 54.114 52.037 -0.128 0.000 0.623 221 A CB -0.732 18.139 19.000 -0.214 0.000 0.818 221 A HN 0.494 nan 8.150 nan 0.000 0.443 222 D N -0.426 119.841 120.400 -0.221 0.000 2.117 222 D HA -0.165 4.471 4.640 -0.005 0.000 0.197 222 D C 1.254 177.539 176.300 -0.025 0.000 0.987 222 D CA 1.553 55.452 54.000 -0.168 0.000 0.829 222 D CB -0.079 40.617 40.800 -0.173 0.000 0.961 222 D HN 0.363 nan 8.370 nan 0.000 0.460 223 D N -0.288 120.137 120.400 0.042 0.000 2.117 223 D HA -0.103 4.534 4.640 -0.005 0.000 0.197 223 D C 1.992 178.385 176.300 0.156 0.000 0.987 223 D CA 1.294 55.368 54.000 0.123 0.000 0.829 223 D CB -0.510 40.408 40.800 0.197 0.000 0.961 223 D HN 0.322 nan 8.370 nan 0.000 0.460 224 A N 0.580 123.461 122.820 0.102 0.000 1.898 224 A HA -0.094 4.223 4.320 -0.005 0.000 0.216 224 A C 2.336 179.988 177.584 0.114 0.000 1.181 224 A CA 0.773 52.877 52.037 0.112 0.000 0.620 224 A CB -0.795 18.230 19.000 0.041 0.000 0.819 224 A HN 0.213 nan 8.150 nan 0.000 0.442 225 L N -0.651 120.595 121.223 0.040 0.000 2.187 225 L HA -0.219 4.118 4.340 -0.005 0.000 0.213 225 L C 2.159 179.057 176.870 0.046 0.000 1.100 225 L CA 1.587 56.441 54.840 0.022 0.000 0.765 225 L CB -0.497 41.537 42.059 -0.041 0.000 0.904 225 L HN 0.415 nan 8.230 nan 0.000 0.437 226 D N -1.131 119.292 120.400 0.039 0.000 2.178 226 D HA -0.202 4.435 4.640 -0.005 0.000 0.201 226 D C 1.849 178.103 176.300 -0.077 0.000 0.980 226 D CA 1.406 55.375 54.000 -0.051 0.000 0.842 226 D CB 0.116 40.844 40.800 -0.121 0.000 0.948 226 D HN 0.281 nan 8.370 nan 0.000 0.472 227 Y N -1.131 119.265 120.300 0.161 0.000 2.301 227 Y HA 0.258 4.805 4.550 -0.005 0.000 0.295 227 Y C 2.477 178.458 175.900 0.135 0.000 1.126 227 Y CA 1.011 59.237 58.100 0.210 0.000 1.154 227 Y CB -0.221 38.309 38.460 0.118 0.000 1.075 227 Y HN -0.010 nan 8.280 nan 0.000 0.534 228 G N -0.497 108.434 108.800 0.218 0.000 2.939 228 G HA2 0.222 4.179 3.960 -0.005 0.000 0.210 228 G HA3 0.222 4.179 3.960 -0.005 0.000 0.210 228 G C 0.818 175.767 174.900 0.082 0.000 1.160 228 G CA 0.454 45.625 45.100 0.117 0.000 0.770 228 G HN 0.387 nan 8.290 nan 0.000 0.543 229 G N -0.555 108.295 108.800 0.083 0.000 2.502 229 G HA2 0.575 4.532 3.960 -0.005 0.000 0.305 229 G HA3 0.575 4.532 3.960 -0.005 0.000 0.305 229 G C -0.435 174.506 174.900 0.067 0.000 1.190 229 G CA 0.139 45.271 45.100 0.054 0.000 0.933 229 G HN 0.451 nan 8.290 nan 0.000 0.503 230 A N 0.056 122.906 122.820 0.050 0.000 2.305 230 A HA 0.579 4.896 4.320 -0.005 0.000 0.322 230 A C 1.354 178.965 177.584 0.044 0.000 1.187 230 A CA -0.108 51.961 52.037 0.054 0.000 0.825 230 A CB 0.864 19.891 19.000 0.044 0.000 1.164 230 A HN 0.604 nan 8.150 nan 0.000 0.498 231 T N 1.145 115.726 114.554 0.045 0.000 2.737 231 T HA -0.170 4.176 4.350 -0.005 0.000 0.269 231 T C 1.476 176.195 174.700 0.032 0.000 1.040 231 T CA 2.280 64.399 62.100 0.033 0.000 1.142 231 T CB -0.195 68.690 68.868 0.029 0.000 0.861 231 T HN 0.806 nan 8.240 nan 0.000 0.456 232 E N 0.753 120.974 120.200 0.034 0.000 2.150 232 E HA -0.099 4.247 4.350 -0.005 0.000 0.193 232 E C 2.580 179.201 176.600 0.035 0.000 0.985 232 E CA 1.631 58.050 56.400 0.032 0.000 0.814 232 E CB -0.342 29.376 29.700 0.031 0.000 0.752 232 E HN 0.717 nan 8.360 nan 0.000 0.466 233 T N -0.423 114.152 114.554 0.036 0.000 2.976 233 T HA 0.043 4.389 4.350 -0.005 0.000 0.257 233 T C 2.158 176.884 174.700 0.043 0.000 1.051 233 T CA 0.139 62.263 62.100 0.040 0.000 1.141 233 T CB -0.376 68.513 68.868 0.036 0.000 0.881 233 T HN 0.013 nan 8.240 nan 0.000 0.461 234 L N 1.056 122.301 121.223 0.037 0.000 2.141 234 L HA 0.197 4.534 4.340 -0.005 0.000 0.209 234 L C 2.490 179.389 176.870 0.047 0.000 1.094 234 L CA 1.140 56.003 54.840 0.037 0.000 0.763 234 L CB -0.965 41.110 42.059 0.027 0.000 0.908 234 L HN 0.653 nan 8.230 nan 0.000 0.437 235 G N 0.500 109.325 108.800 0.042 0.000 2.184 235 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.264 235 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.264 235 G C 0.235 175.160 174.900 0.041 0.000 0.975 235 G CA 0.744 45.870 45.100 0.043 0.000 0.642 235 G HN 0.510 nan 8.290 nan 0.000 0.536 236 K N -0.863 119.558 120.400 0.036 0.000 2.512 236 K HA 0.501 4.818 4.320 -0.005 0.000 0.263 236 K C -0.704 175.901 176.600 0.009 0.000 0.966 236 K CA -1.059 55.245 56.287 0.029 0.000 0.851 236 K CB 1.019 33.543 32.500 0.040 0.000 1.395 236 K HN 0.063 nan 8.250 nan 0.000 0.440 237 N N 0.736 119.432 118.700 -0.007 0.000 2.438 237 N HA 0.130 4.867 4.740 -0.005 0.000 0.267 237 N C -0.429 175.030 175.510 -0.084 0.000 1.222 237 N CA -0.167 52.858 53.050 -0.042 0.000 0.930 237 N CB 0.847 39.301 38.487 -0.056 0.000 1.083 237 N HN 0.667 nan 8.380 nan 0.000 0.476 238 A N 2.365 125.141 122.820 -0.074 0.000 2.546 238 A HA 0.398 4.715 4.320 -0.005 0.000 0.243 238 A C 1.519 178.867 177.584 -0.393 0.000 1.063 238 A CA 0.504 52.480 52.037 -0.102 0.000 0.757 238 A CB -0.388 18.651 19.000 0.066 0.000 0.991 238 A HN 0.964 nan 8.150 nan 0.000 0.503 239 G N 2.151 110.635 108.800 -0.526 0.000 2.175 239 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.244 239 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.244 239 G C 0.508 175.148 174.900 -0.434 0.000 0.982 239 G CA 0.724 45.264 45.100 -0.934 0.000 0.641 239 G HN 0.698 nan 8.290 nan 0.000 0.527 240 D N 0.939 121.183 120.400 -0.260 0.000 2.116 240 D HA -0.060 4.576 4.640 -0.005 0.000 0.193 240 D C 2.017 178.270 176.300 -0.077 0.000 0.998 240 D CA 1.485 55.410 54.000 -0.125 0.000 0.836 240 D CB -0.117 40.645 40.800 -0.064 0.000 0.951 240 D HN 0.459 nan 8.370 nan 0.000 0.449 241 D N -0.379 119.969 120.400 -0.086 0.000 2.092 241 D HA -0.162 4.475 4.640 -0.005 0.000 0.193 241 D C 1.929 178.254 176.300 0.041 0.000 0.994 241 D CA 0.510 54.499 54.000 -0.018 0.000 0.828 241 D CB -0.626 40.176 40.800 0.003 0.000 0.963 241 D HN 0.200 nan 8.370 nan 0.000 0.450 242 F N 1.806 121.710 119.950 -0.076 0.000 2.069 242 F HA -0.145 4.380 4.527 -0.004 0.000 0.298 242 F C 2.383 178.216 175.800 0.056 0.000 1.113 242 F CA 1.507 59.564 58.000 0.094 0.000 1.214 242 F CB -0.046 39.121 39.000 0.278 0.000 0.978 242 F HN -0.209 nan 8.300 nan 0.000 0.474 243 R N -0.001 120.484 120.500 -0.025 0.000 2.189 243 R HA -0.122 4.215 4.340 -0.005 0.000 0.223 243 R C 1.867 178.113 176.300 -0.090 0.000 1.092 243 R CA 1.428 57.472 56.100 -0.093 0.000 0.989 243 R CB -0.309 29.971 30.300 -0.034 0.000 0.876 243 R HN 0.422 nan 8.270 nan 0.000 0.457 244 E N -0.761 119.410 120.200 -0.048 0.000 2.435 244 E HA 0.025 4.372 4.350 -0.005 0.000 0.195 244 E C 0.747 177.374 176.600 0.044 0.000 1.029 244 E CA 0.449 56.862 56.400 0.021 0.000 0.865 244 E CB 0.443 30.186 29.700 0.073 0.000 0.833 244 E HN 0.466 nan 8.360 nan 0.000 0.510 245 G N 2.260 111.016 108.800 -0.073 0.000 2.160 245 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.244 245 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.244 245 G C 0.028 174.871 174.900 -0.095 0.000 1.022 245 G CA 0.444 45.498 45.100 -0.077 0.000 0.741 245 G HN 0.176 nan 8.290 nan 0.000 0.508 246 K N 0.577 120.894 120.400 -0.137 0.000 2.253 246 K HA 0.688 5.004 4.320 -0.005 0.000 0.277 246 K C 0.740 177.292 176.600 -0.081 0.000 1.053 246 K CA 0.064 56.193 56.287 -0.264 0.000 0.892 246 K CB 0.575 32.964 32.500 -0.186 0.000 1.102 246 K HN 0.598 nan 8.250 nan 0.000 0.469 247 A N 3.608 126.366 122.820 -0.104 0.000 2.409 247 A HA 0.308 4.625 4.320 -0.005 0.000 0.267 247 A C 0.009 177.594 177.584 0.002 0.000 1.127 247 A CA -0.164 51.851 52.037 -0.037 0.000 0.795 247 A CB 0.063 19.024 19.000 -0.065 0.000 1.061 247 A HN 0.836 nan 8.150 nan 0.000 0.502 248 T N 0.119 114.670 114.554 -0.004 0.000 2.907 248 T HA 0.458 4.805 4.350 -0.005 0.000 0.290 248 T C 0.885 175.356 174.700 -0.381 0.000 1.066 248 T CA -0.518 61.534 62.100 -0.080 0.000 1.012 248 T CB 0.743 69.690 68.868 0.132 0.000 1.184 248 T HN 0.462 nan 8.240 nan 0.000 0.522 249 L N 1.500 122.183 121.223 -0.900 0.000 2.021 249 L HA 0.072 4.409 4.340 -0.005 0.000 0.215 249 L C -0.940 175.729 176.870 -0.335 0.000 1.074 249 L CA 2.235 56.650 54.840 -0.708 0.000 0.760 249 L CB -1.427 40.160 42.059 -0.788 0.000 0.889 249 L HN 0.564 nan 8.230 nan 0.000 0.433 250 P HA -0.193 nan 4.420 nan 0.000 0.216 250 P C 1.916 179.019 177.300 -0.328 0.000 1.153 250 P CA 1.297 64.266 63.100 -0.219 0.000 0.858 250 P CB -0.121 31.483 31.700 -0.161 0.000 0.789 251 L N -1.018 120.003 121.223 -0.337 0.000 2.017 251 L HA -0.125 4.212 4.340 -0.005 0.000 0.208 251 L C 2.250 178.863 176.870 -0.430 0.000 1.073 251 L CA 1.752 56.354 54.840 -0.396 0.000 0.745 251 L CB -1.344 40.599 42.059 -0.193 0.000 0.894 251 L HN -0.141 nan 8.230 nan 0.000 0.432 252 L N -1.246 119.780 121.223 -0.329 0.000 2.046 252 L HA -0.249 4.088 4.340 -0.005 0.000 0.208 252 L C 2.536 179.251 176.870 -0.259 0.000 1.077 252 L CA 1.394 56.060 54.840 -0.291 0.000 0.747 252 L CB -0.601 41.309 42.059 -0.249 0.000 0.896 252 L HN 0.322 nan 8.230 nan 0.000 0.432 253 L N -0.575 120.507 121.223 -0.235 0.000 2.056 253 L HA -0.160 4.177 4.340 -0.005 0.000 0.207 253 L C 2.892 179.660 176.870 -0.169 0.000 1.078 253 L CA 1.056 55.793 54.840 -0.172 0.000 0.749 253 L CB -0.696 41.277 42.059 -0.144 0.000 0.901 253 L HN 0.228 nan 8.230 nan 0.000 0.433 254 A N 0.432 123.118 122.820 -0.223 0.000 1.902 254 A HA -0.196 4.121 4.320 -0.005 0.000 0.217 254 A C 2.212 179.692 177.584 -0.174 0.000 1.181 254 A CA 1.518 53.446 52.037 -0.181 0.000 0.623 254 A CB -0.694 18.176 19.000 -0.216 0.000 0.818 254 A HN 0.337 nan 8.150 nan 0.000 0.443 255 I N -0.181 120.139 120.570 -0.417 0.000 2.194 255 I HA -0.337 3.829 4.170 -0.005 0.000 0.246 255 I C 2.923 178.972 176.117 -0.114 0.000 1.093 255 I CA 1.215 62.272 61.300 -0.405 0.000 1.355 255 I CB -0.289 37.326 38.000 -0.642 0.000 1.046 255 I HN 0.376 nan 8.210 nan 0.000 0.413 256 A N 0.859 123.605 122.820 -0.122 0.000 1.969 256 A HA -0.145 4.171 4.320 -0.005 0.000 0.218 256 A C 2.256 179.828 177.584 -0.020 0.000 1.169 256 A CA 1.158 53.160 52.037 -0.059 0.000 0.635 256 A CB -0.353 18.605 19.000 -0.070 0.000 0.810 256 A HN 0.354 nan 8.150 nan 0.000 0.445 257 R N -0.476 120.013 120.500 -0.018 0.000 2.246 257 R HA 0.130 4.467 4.340 -0.005 0.000 0.199 257 R C 1.716 178.043 176.300 0.045 0.000 0.984 257 R CA 1.019 57.123 56.100 0.007 0.000 1.015 257 R CB -0.836 29.461 30.300 -0.005 0.000 0.930 257 R HN 0.372 nan 8.270 nan 0.000 0.475 258 S N 0.461 116.217 115.700 0.094 0.000 2.481 258 S HA 0.090 4.557 4.470 -0.005 0.000 0.231 258 S C 1.089 175.766 174.600 0.128 0.000 0.996 258 S CA 0.777 59.075 58.200 0.163 0.000 0.942 258 S CB -0.172 63.251 63.200 0.371 0.000 0.768 258 S HN 0.735 nan 8.310 nan 0.000 0.520 259 G N 1.551 110.411 108.800 0.099 0.000 2.698 259 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.233 259 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.233 259 G C -1.893 173.064 174.900 0.096 0.000 1.352 259 G CA -0.154 44.991 45.100 0.075 0.000 0.879 259 G HN 0.244 nan 8.290 nan 0.000 0.567 260 P HA 0.040 nan 4.420 nan 0.000 0.225 260 P C 1.582 178.925 177.300 0.071 0.000 1.156 260 P CA 0.687 63.829 63.100 0.071 0.000 0.787 260 P CB 0.059 31.787 31.700 0.047 0.000 0.802 261 R N 0.503 121.037 120.500 0.057 0.000 2.189 261 R HA -0.030 4.306 4.340 -0.005 0.000 0.218 261 R C 1.293 177.604 176.300 0.018 0.000 1.074 261 R CA 0.955 57.072 56.100 0.028 0.000 0.991 261 R CB 0.114 30.418 30.300 0.006 0.000 0.883 261 R HN 0.222 nan 8.270 nan 0.000 0.457 262 E N -0.817 119.417 120.200 0.057 0.000 2.481 262 E HA 0.109 4.456 4.350 -0.005 0.000 0.198 262 E C 1.517 178.133 176.600 0.028 0.000 1.027 262 E CA 0.290 56.680 56.400 -0.015 0.000 0.900 262 E CB 0.452 30.151 29.700 -0.001 0.000 0.993 262 E HN 0.182 nan 8.360 nan 0.000 0.482 263 A N 1.749 124.677 122.820 0.179 0.000 1.948 263 A HA -0.229 4.088 4.320 -0.005 0.000 0.220 263 A C 2.004 179.698 177.584 0.184 0.000 1.177 263 A CA 1.477 53.675 52.037 0.267 0.000 0.636 263 A CB -0.351 18.760 19.000 0.184 0.000 0.815 263 A HN 0.159 nan 8.150 nan 0.000 0.449 264 E N -1.789 118.472 120.200 0.101 0.000 2.274 264 E HA -0.078 4.269 4.350 -0.005 0.000 0.194 264 E C 1.584 178.225 176.600 0.067 0.000 0.996 264 E CA 0.730 57.176 56.400 0.076 0.000 0.840 264 E CB -0.157 29.577 29.700 0.057 0.000 0.772 264 E HN 0.759 nan 8.360 nan 0.000 0.491 265 F N 0.008 119.871 119.950 -0.145 0.000 2.128 265 F HA -0.139 4.385 4.527 -0.005 0.000 0.295 265 F C 1.424 177.159 175.800 -0.108 0.000 1.100 265 F CA 1.376 59.241 58.000 -0.226 0.000 1.260 265 F CB -0.488 38.227 39.000 -0.475 0.000 1.009 265 F HN -0.001 nan 8.300 nan 0.000 0.476 266 W N 0.705 121.914 121.300 -0.152 0.000 2.355 266 W HA -0.128 4.528 4.660 -0.006 0.000 0.309 266 W C 2.526 178.950 176.519 -0.159 0.000 1.206 266 W CA 0.787 58.002 57.345 -0.218 0.000 1.284 266 W CB -0.723 28.725 29.460 -0.019 0.000 1.145 266 W HN -0.043 nan 8.180 nan 0.000 0.502 267 E N 0.935 121.223 120.200 0.146 0.000 2.097 267 E HA -0.245 4.102 4.350 -0.005 0.000 0.196 267 E C 2.086 178.694 176.600 0.012 0.000 1.000 267 E CA 1.488 57.934 56.400 0.076 0.000 0.804 267 E CB -0.387 29.360 29.700 0.077 0.000 0.740 267 E HN 0.305 nan 8.360 nan 0.000 0.454 268 R N -0.243 120.244 120.500 -0.023 0.000 2.062 268 R HA -0.050 4.286 4.340 -0.005 0.000 0.231 268 R C 2.226 178.476 176.300 -0.084 0.000 1.136 268 R CA 1.418 57.495 56.100 -0.038 0.000 0.948 268 R CB -0.236 30.054 30.300 -0.017 0.000 0.845 268 R HN 0.116 nan 8.270 nan 0.000 0.430 269 A N 0.518 123.228 122.820 -0.183 0.000 1.968 269 A HA -0.019 4.298 4.320 -0.005 0.000 0.217 269 A C 1.863 179.301 177.584 -0.244 0.000 1.169 269 A CA 0.979 52.874 52.037 -0.237 0.000 0.638 269 A CB -0.018 18.766 19.000 -0.359 0.000 0.812 269 A HN 0.314 nan 8.150 nan 0.000 0.446 270 I N -2.053 118.439 120.570 -0.132 0.000 3.366 270 I HA 0.089 4.256 4.170 -0.005 0.000 0.267 270 I C 2.572 178.670 176.117 -0.032 0.000 1.149 270 I CA 1.278 62.523 61.300 -0.091 0.000 1.436 270 I CB -1.687 36.307 38.000 -0.010 0.000 1.379 270 I HN 0.282 nan 8.210 nan 0.000 0.460 271 G N 1.581 110.380 108.800 -0.001 0.000 2.404 271 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.215 271 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.215 271 G C 1.759 176.662 174.900 0.006 0.000 1.174 271 G CA 0.355 45.463 45.100 0.015 0.000 0.780 271 G HN 0.282 nan 8.290 nan 0.000 0.537 272 R N -1.035 119.461 120.500 -0.006 0.000 2.254 272 R HA 0.283 4.620 4.340 -0.005 0.000 0.195 272 R C 0.920 177.206 176.300 -0.022 0.000 0.957 272 R CA -0.024 56.071 56.100 -0.008 0.000 1.024 272 R CB 0.268 30.566 30.300 -0.004 0.000 0.952 272 R HN 0.185 nan 8.270 nan 0.000 0.484 273 R N 1.706 122.179 120.500 -0.045 0.000 3.531 273 R HA -0.139 4.198 4.340 -0.005 0.000 0.280 273 R C -1.354 174.909 176.300 -0.062 0.000 1.130 273 R CA 0.530 56.587 56.100 -0.073 0.000 0.757 273 R CB -1.331 28.939 30.300 -0.050 0.000 1.218 273 R HN 0.352 nan 8.270 nan 0.000 0.454 274 E N 0.937 121.108 120.200 -0.048 0.000 2.115 274 E HA 0.251 4.598 4.350 -0.005 0.000 0.282 274 E C -0.309 176.288 176.600 -0.005 0.000 0.987 274 E CA -0.290 56.099 56.400 -0.018 0.000 0.797 274 E CB 1.538 31.237 29.700 -0.002 0.000 1.086 274 E HN 0.209 nan 8.360 nan 0.000 0.397 275 Q N 1.122 120.933 119.800 0.017 0.000 2.456 275 Q HA 0.401 4.737 4.340 -0.005 0.000 0.284 275 Q C -0.765 175.292 176.000 0.094 0.000 1.061 275 Q CA -0.671 55.170 55.803 0.064 0.000 0.799 275 Q CB 2.573 31.329 28.738 0.030 0.000 1.445 275 Q HN 0.667 nan 8.270 nan 0.000 0.411 276 T N -3.012 111.632 114.554 0.150 0.000 2.724 276 T HA 0.343 4.690 4.350 -0.005 0.000 0.274 276 T C 0.494 175.315 174.700 0.201 0.000 0.984 276 T CA -0.746 61.439 62.100 0.142 0.000 1.024 276 T CB 0.959 69.899 68.868 0.119 0.000 1.320 276 T HN 0.545 nan 8.240 nan 0.000 0.555 277 E N 0.132 120.435 120.200 0.172 0.000 2.208 277 E HA 0.048 4.395 4.350 -0.005 0.000 0.193 277 E C 2.280 179.022 176.600 0.236 0.000 0.988 277 E CA 0.829 57.355 56.400 0.210 0.000 0.828 277 E CB -0.301 29.489 29.700 0.151 0.000 0.763 277 E HN 0.682 nan 8.360 nan 0.000 0.478 278 A N 1.626 124.551 122.820 0.175 0.000 1.972 278 A HA -0.215 4.102 4.320 -0.005 0.000 0.219 278 A C 1.666 179.349 177.584 0.165 0.000 1.169 278 A CA 1.422 53.537 52.037 0.130 0.000 0.635 278 A CB -0.240 18.812 19.000 0.086 0.000 0.810 278 A HN 0.111 nan 8.150 nan 0.000 0.446 279 D N -1.037 119.542 120.400 0.299 0.000 2.144 279 D HA -0.146 4.491 4.640 -0.005 0.000 0.199 279 D C 1.590 178.109 176.300 0.366 0.000 0.984 279 D CA 1.292 55.585 54.000 0.489 0.000 0.834 279 D CB -0.304 40.878 40.800 0.635 0.000 0.955 279 D HN 0.501 nan 8.370 nan 0.000 0.465 280 F N 2.116 122.173 119.950 0.177 0.000 2.113 280 F HA -0.096 4.428 4.527 -0.005 0.000 0.297 280 F C 2.330 178.057 175.800 -0.122 0.000 1.103 280 F CA 1.151 59.061 58.000 -0.150 0.000 1.248 280 F CB -0.163 38.896 39.000 0.097 0.000 0.999 280 F HN -0.270 nan 8.300 nan 0.000 0.475 281 R N 0.361 120.702 120.500 -0.264 0.000 2.105 281 R HA -0.130 4.206 4.340 -0.005 0.000 0.239 281 R C 2.668 178.791 176.300 -0.296 0.000 1.135 281 R CA 2.205 58.103 56.100 -0.337 0.000 0.967 281 R CB -0.975 29.249 30.300 -0.128 0.000 0.861 281 R HN 0.336 nan 8.270 nan 0.000 0.442 282 R N 0.431 120.802 120.500 -0.216 0.000 2.081 282 R HA 0.067 4.404 4.340 -0.005 0.000 0.235 282 R C 2.306 178.455 176.300 -0.253 0.000 1.131 282 R CA 1.717 57.652 56.100 -0.274 0.000 0.960 282 R CB -1.524 28.535 30.300 -0.402 0.000 0.856 282 R HN 0.423 nan 8.270 nan 0.000 0.436 283 A N 1.044 123.756 122.820 -0.179 0.000 1.873 283 A HA -0.134 4.183 4.320 -0.005 0.000 0.215 283 A C 2.369 179.877 177.584 -0.126 0.000 1.186 283 A CA 1.746 53.757 52.037 -0.043 0.000 0.616 283 A CB -0.535 18.266 19.000 -0.332 0.000 0.823 283 A HN 0.617 nan 8.150 nan 0.000 0.442 284 R N -0.362 119.946 120.500 -0.320 0.000 2.103 284 R HA -0.191 4.146 4.340 -0.005 0.000 0.242 284 R C 1.785 177.983 176.300 -0.169 0.000 1.142 284 R CA 1.880 57.824 56.100 -0.259 0.000 0.960 284 R CB -0.283 29.677 30.300 -0.568 0.000 0.858 284 R HN 0.477 nan 8.270 nan 0.000 0.439 285 E N 0.785 120.876 120.200 -0.181 0.000 2.072 285 E HA -0.167 4.180 4.350 -0.005 0.000 0.191 285 E C 2.151 178.700 176.600 -0.085 0.000 0.985 285 E CA 1.009 57.333 56.400 -0.126 0.000 0.801 285 E CB -0.234 29.384 29.700 -0.138 0.000 0.750 285 E HN 0.413 nan 8.360 nan 0.000 0.452 286 L N 0.371 121.557 121.223 -0.062 0.000 2.275 286 L HA -0.111 4.226 4.340 -0.005 0.000 0.215 286 L C 2.298 179.181 176.870 0.021 0.000 1.119 286 L CA 0.488 55.340 54.840 0.020 0.000 0.790 286 L CB -0.111 42.034 42.059 0.143 0.000 0.919 286 L HN 0.069 nan 8.230 nan 0.000 0.443 287 I N -0.978 119.560 120.570 -0.053 0.000 2.480 287 I HA -0.217 3.950 4.170 -0.005 0.000 0.251 287 I C 2.145 178.204 176.117 -0.097 0.000 1.124 287 I CA 0.915 62.131 61.300 -0.140 0.000 1.444 287 I CB 0.049 37.832 38.000 -0.361 0.000 1.098 287 I HN 0.086 nan 8.210 nan 0.000 0.428 288 I N 0.321 120.848 120.570 -0.072 0.000 2.133 288 I HA -0.182 3.985 4.170 -0.005 0.000 0.238 288 I C 2.669 178.761 176.117 -0.042 0.000 1.074 288 I CA 1.678 62.948 61.300 -0.049 0.000 1.342 288 I CB -1.079 36.897 38.000 -0.041 0.000 1.053 288 I HN 0.245 nan 8.210 nan 0.000 0.404 289 G N 0.657 109.433 108.800 -0.042 0.000 2.442 289 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.219 289 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.219 289 G C 1.692 176.577 174.900 -0.026 0.000 1.141 289 G CA 1.139 46.219 45.100 -0.034 0.000 0.763 289 G HN 0.517 nan 8.290 nan 0.000 0.554 290 S N -0.208 115.478 115.700 -0.023 0.000 2.603 290 S HA 0.314 4.781 4.470 -0.005 0.000 0.229 290 S C 1.906 176.489 174.600 -0.029 0.000 0.972 290 S CA 0.989 59.179 58.200 -0.018 0.000 0.935 290 S CB -0.315 62.881 63.200 -0.006 0.000 0.769 290 S HN 1.608 nan 8.310 nan 0.000 0.536 291 G N 0.511 109.291 108.800 -0.034 0.000 2.148 291 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.254 291 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.254 291 G C 0.907 175.780 174.900 -0.045 0.000 0.981 291 G CA 0.201 45.281 45.100 -0.034 0.000 0.670 291 G HN 1.156 nan 8.290 nan 0.000 0.528 292 A N -0.434 122.349 122.820 -0.062 0.000 1.929 292 A HA 0.366 4.682 4.320 -0.005 0.000 0.216 292 A C 2.327 179.862 177.584 -0.081 0.000 1.176 292 A CA 1.882 53.868 52.037 -0.086 0.000 0.628 292 A CB -0.220 18.704 19.000 -0.128 0.000 0.816 292 A HN 1.170 nan 8.150 nan 0.000 0.444 293 L N -0.417 120.764 121.223 -0.070 0.000 2.017 293 L HA -0.210 4.127 4.340 -0.005 0.000 0.208 293 L C 1.911 178.765 176.870 -0.026 0.000 1.073 293 L CA 2.109 56.925 54.840 -0.040 0.000 0.745 293 L CB -0.338 41.706 42.059 -0.023 0.000 0.894 293 L HN 0.321 nan 8.230 nan 0.000 0.432 294 D N -0.161 120.222 120.400 -0.028 0.000 2.117 294 D HA -0.160 4.477 4.640 -0.005 0.000 0.197 294 D C 2.186 178.475 176.300 -0.019 0.000 0.987 294 D CA 1.447 55.435 54.000 -0.021 0.000 0.829 294 D CB -0.079 40.709 40.800 -0.020 0.000 0.961 294 D HN 0.505 nan 8.370 nan 0.000 0.460 295 A N 0.470 123.275 122.820 -0.026 0.000 1.933 295 A HA -0.157 4.160 4.320 -0.005 0.000 0.218 295 A C 2.361 179.937 177.584 -0.012 0.000 1.175 295 A CA 1.991 54.014 52.037 -0.023 0.000 0.628 295 A CB -0.853 18.127 19.000 -0.034 0.000 0.814 295 A HN 0.198 nan 8.150 nan 0.000 0.444 296 T N 0.679 115.224 114.554 -0.015 0.000 2.684 296 T HA -0.126 4.221 4.350 -0.005 0.000 0.267 296 T C 1.767 176.484 174.700 0.029 0.000 1.036 296 T CA 1.610 63.715 62.100 0.008 0.000 1.148 296 T CB -0.412 68.454 68.868 -0.002 0.000 0.863 296 T HN 0.394 nan 8.240 nan 0.000 0.436 297 L N 0.789 122.018 121.223 0.010 0.000 2.201 297 L HA -0.074 4.263 4.340 -0.005 0.000 0.212 297 L C 2.412 179.288 176.870 0.010 0.000 1.105 297 L CA 0.878 55.722 54.840 0.007 0.000 0.775 297 L CB -0.587 41.466 42.059 -0.009 0.000 0.913 297 L HN 0.158 nan 8.230 nan 0.000 0.440 298 D N 0.244 120.646 120.400 0.003 0.000 2.117 298 D HA -0.182 4.455 4.640 -0.005 0.000 0.197 298 D C 2.082 178.381 176.300 -0.003 0.000 0.987 298 D CA 1.116 55.113 54.000 -0.004 0.000 0.829 298 D CB -0.045 40.748 40.800 -0.012 0.000 0.961 298 D HN 0.144 nan 8.370 nan 0.000 0.460 299 L N 0.914 122.148 121.223 0.019 0.000 2.056 299 L HA -0.004 4.333 4.340 -0.005 0.000 0.207 299 L C 2.139 179.078 176.870 0.114 0.000 1.078 299 L CA 1.582 56.443 54.840 0.036 0.000 0.749 299 L CB -0.854 41.265 42.059 0.101 0.000 0.901 299 L HN -0.041 nan 8.230 nan 0.000 0.433 300 A N -0.302 122.601 122.820 0.139 0.000 1.883 300 A HA -0.188 4.129 4.320 -0.005 0.000 0.217 300 A C 2.461 180.109 177.584 0.107 0.000 1.186 300 A CA 2.082 54.213 52.037 0.157 0.000 0.624 300 A CB -1.266 17.774 19.000 0.068 0.000 0.822 300 A HN 0.569 nan 8.150 nan 0.000 0.444 301 A N -0.219 122.627 122.820 0.044 0.000 1.933 301 A HA -0.189 4.128 4.320 -0.005 0.000 0.218 301 A C 1.743 179.327 177.584 0.001 0.000 1.175 301 A CA 1.958 54.008 52.037 0.021 0.000 0.628 301 A CB -0.606 18.397 19.000 0.006 0.000 0.814 301 A HN 0.477 nan 8.150 nan 0.000 0.444 302 D N -1.218 119.155 120.400 -0.047 0.000 2.117 302 D HA -0.152 4.484 4.640 -0.005 0.000 0.197 302 D C 1.639 177.839 176.300 -0.167 0.000 0.987 302 D CA 1.415 55.330 54.000 -0.142 0.000 0.829 302 D CB -0.430 40.216 40.800 -0.257 0.000 0.961 302 D HN 0.678 nan 8.370 nan 0.000 0.460 303 Y N 1.001 121.298 120.300 -0.006 0.000 2.242 303 Y HA -0.096 4.451 4.550 -0.005 0.000 0.291 303 Y C 2.494 178.374 175.900 -0.034 0.000 1.137 303 Y CA 0.913 59.001 58.100 -0.020 0.000 1.181 303 Y CB -0.201 38.244 38.460 -0.026 0.000 0.989 303 Y HN -0.074 nan 8.280 nan 0.000 0.527 304 A N 0.208 123.093 122.820 0.109 0.000 1.933 304 A HA -0.203 4.114 4.320 -0.005 0.000 0.218 304 A C 1.762 179.380 177.584 0.057 0.000 1.175 304 A CA 2.024 54.094 52.037 0.055 0.000 0.628 304 A CB -0.613 18.416 19.000 0.049 0.000 0.814 304 A HN 0.350 nan 8.150 nan 0.000 0.444 305 D N -0.096 120.329 120.400 0.041 0.000 2.117 305 D HA -0.121 4.516 4.640 -0.005 0.000 0.197 305 D C 1.908 178.238 176.300 0.050 0.000 0.987 305 D CA 1.432 55.455 54.000 0.038 0.000 0.829 305 D CB -0.269 40.536 40.800 0.009 0.000 0.961 305 D HN 0.508 nan 8.370 nan 0.000 0.460 306 K N 0.666 121.091 120.400 0.042 0.000 2.057 306 K HA -0.021 4.296 4.320 -0.005 0.000 0.207 306 K C 2.155 178.810 176.600 0.092 0.000 1.049 306 K CA 1.099 57.422 56.287 0.061 0.000 0.931 306 K CB -0.078 32.461 32.500 0.065 0.000 0.714 306 K HN 0.023 nan 8.250 nan 0.000 0.440 307 A N 1.981 124.845 122.820 0.073 0.000 1.883 307 A HA -0.232 4.084 4.320 -0.005 0.000 0.217 307 A C 1.884 179.642 177.584 0.290 0.000 1.186 307 A CA 1.719 53.797 52.037 0.068 0.000 0.624 307 A CB -0.341 18.534 19.000 -0.207 0.000 0.822 307 A HN 0.205 nan 8.150 nan 0.000 0.444 308 K N -0.273 120.256 120.400 0.216 0.000 2.057 308 K HA -0.012 4.304 4.320 -0.005 0.000 0.207 308 K C 2.224 178.921 176.600 0.162 0.000 1.049 308 K CA 1.153 57.564 56.287 0.207 0.000 0.931 308 K CB -0.318 32.266 32.500 0.139 0.000 0.714 308 K HN 0.430 nan 8.250 nan 0.000 0.440 309 A N 1.457 124.353 122.820 0.127 0.000 1.969 309 A HA -0.017 4.300 4.320 -0.005 0.000 0.218 309 A C 2.338 179.994 177.584 0.120 0.000 1.169 309 A CA 1.446 53.543 52.037 0.101 0.000 0.635 309 A CB -0.597 18.444 19.000 0.068 0.000 0.810 309 A HN 0.308 nan 8.150 nan 0.000 0.445 310 A N -0.226 122.689 122.820 0.159 0.000 2.076 310 A HA -0.040 4.277 4.320 -0.005 0.000 0.220 310 A C 1.843 179.560 177.584 0.221 0.000 1.160 310 A CA 1.404 53.551 52.037 0.182 0.000 0.653 310 A CB -0.513 18.619 19.000 0.221 0.000 0.801 310 A HN 0.496 nan 8.150 nan 0.000 0.455 311 L N -1.196 120.166 121.223 0.230 0.000 2.592 311 L HA 0.110 4.447 4.340 -0.005 0.000 0.227 311 L C 2.619 179.649 176.870 0.266 0.000 1.127 311 L CA 0.302 55.325 54.840 0.305 0.000 0.884 311 L CB -0.373 41.768 42.059 0.136 0.000 1.065 311 L HN 0.383 nan 8.230 nan 0.000 0.457 312 A N 1.711 124.615 122.820 0.139 0.000 1.958 312 A HA -0.288 4.029 4.320 -0.005 0.000 0.221 312 A C 2.320 179.916 177.584 0.021 0.000 1.178 312 A CA 2.428 54.509 52.037 0.073 0.000 0.642 312 A CB -0.515 18.511 19.000 0.043 0.000 0.816 312 A HN 0.639 nan 8.150 nan 0.000 0.453 313 M N -2.691 116.867 119.600 -0.071 0.000 2.557 313 M HA 0.204 4.681 4.480 -0.005 0.000 0.259 313 M C -0.125 175.996 176.300 -0.298 0.000 1.086 313 M CA 0.666 55.831 55.300 -0.226 0.000 1.096 313 M CB -0.344 32.039 32.600 -0.363 0.000 1.424 313 M HN 0.123 nan 8.290 nan 0.000 0.488 314 F N 2.164 122.107 119.950 -0.012 0.000 2.371 314 F HA 0.482 5.006 4.527 -0.005 0.000 0.329 314 F C -1.874 173.922 175.800 -0.008 0.000 1.107 314 F CA -2.415 55.575 58.000 -0.018 0.000 1.137 314 F CB -0.089 38.891 39.000 -0.033 0.000 1.214 314 F HN -0.107 nan 8.300 nan 0.000 0.536 315 P HA 0.041 nan 4.420 nan 0.000 0.266 315 P C -0.890 176.475 177.300 0.109 0.000 1.195 315 P CA -0.209 62.959 63.100 0.113 0.000 0.768 315 P CB 0.489 32.250 31.700 0.101 0.000 0.838 316 A N 2.596 125.458 122.820 0.070 0.000 3.026 316 A HA 0.175 4.492 4.320 -0.005 0.000 0.272 316 A C 0.599 178.207 177.584 0.041 0.000 1.782 316 A CA -0.263 51.806 52.037 0.053 0.000 1.451 316 A CB -1.593 17.430 19.000 0.037 0.000 1.081 316 A HN 0.648 nan 8.150 nan 0.000 0.611 317 N N -0.514 118.217 118.700 0.051 0.000 2.776 317 N HA 0.260 4.996 4.740 -0.005 0.000 0.319 317 N C 0.132 175.642 175.510 0.000 0.000 1.316 317 N CA -0.717 52.355 53.050 0.037 0.000 0.890 317 N CB 0.381 38.915 38.487 0.078 0.000 1.165 317 N HN 0.073 nan 8.380 nan 0.000 0.596 318 D N -1.004 119.362 120.400 -0.058 0.000 2.144 318 D HA -0.067 4.570 4.640 -0.005 0.000 0.200 318 D C 1.443 177.630 176.300 -0.189 0.000 0.978 318 D CA 1.051 54.951 54.000 -0.166 0.000 0.833 318 D CB -0.238 40.389 40.800 -0.289 0.000 0.961 318 D HN 0.546 nan 8.370 nan 0.000 0.470 319 W N 1.525 122.769 121.300 -0.094 0.000 2.355 319 W HA -0.056 4.601 4.660 -0.005 0.000 0.309 319 W C 2.767 179.183 176.519 -0.173 0.000 1.206 319 W CA 0.511 57.772 57.345 -0.139 0.000 1.284 319 W CB -0.194 29.164 29.460 -0.171 0.000 1.145 319 W HN -0.105 nan 8.180 nan 0.000 0.502 320 R N 0.700 121.248 120.500 0.080 0.000 2.073 320 R HA -0.224 4.113 4.340 -0.005 0.000 0.234 320 R C 2.054 178.338 176.300 -0.028 0.000 1.134 320 R CA 2.087 58.170 56.100 -0.030 0.000 0.952 320 R CB -0.436 29.866 30.300 0.003 0.000 0.850 320 R HN 0.148 nan 8.270 nan 0.000 0.433 321 E N 0.004 120.196 120.200 -0.014 0.000 2.118 321 E HA -0.179 4.168 4.350 -0.005 0.000 0.195 321 E C 1.687 178.275 176.600 -0.020 0.000 0.992 321 E CA 1.550 57.940 56.400 -0.016 0.000 0.804 321 E CB -0.132 29.550 29.700 -0.030 0.000 0.741 321 E HN 0.428 nan 8.360 nan 0.000 0.458 322 A N 0.558 123.353 122.820 -0.042 0.000 1.908 322 A HA -0.150 4.167 4.320 -0.005 0.000 0.218 322 A C 2.228 179.821 177.584 0.015 0.000 1.181 322 A CA 1.405 53.422 52.037 -0.035 0.000 0.627 322 A CB -0.661 18.296 19.000 -0.071 0.000 0.818 322 A HN 0.363 nan 8.150 nan 0.000 0.445 323 L N -1.023 120.193 121.223 -0.012 0.000 2.217 323 L HA -0.134 4.203 4.340 -0.005 0.000 0.211 323 L C 2.470 179.402 176.870 0.104 0.000 1.107 323 L CA 1.192 56.008 54.840 -0.040 0.000 0.783 323 L CB -0.486 41.309 42.059 -0.440 0.000 0.919 323 L HN 0.489 nan 8.230 nan 0.000 0.442 324 E N 0.114 120.352 120.200 0.063 0.000 2.107 324 E HA -0.189 4.157 4.350 -0.005 0.000 0.191 324 E C 1.949 178.626 176.600 0.127 0.000 0.982 324 E CA 0.842 57.316 56.400 0.123 0.000 0.809 324 E CB 0.087 29.832 29.700 0.076 0.000 0.756 324 E HN 0.501 nan 8.360 nan 0.000 0.459 325 E N 0.573 120.828 120.200 0.092 0.000 2.150 325 E HA -0.165 4.182 4.350 -0.005 0.000 0.193 325 E C 2.043 178.734 176.600 0.151 0.000 0.985 325 E CA 0.401 56.858 56.400 0.094 0.000 0.814 325 E CB 0.027 29.752 29.700 0.041 0.000 0.752 325 E HN 0.096 nan 8.360 nan 0.000 0.466 326 L N 0.916 122.237 121.223 0.163 0.000 2.093 326 L HA -0.088 4.248 4.340 -0.005 0.000 0.208 326 L C 2.188 179.210 176.870 0.255 0.000 1.085 326 L CA 1.784 56.760 54.840 0.226 0.000 0.755 326 L CB -0.484 41.703 42.059 0.214 0.000 0.904 326 L HN 0.021 nan 8.230 nan 0.000 0.435 327 A N -0.610 122.342 122.820 0.221 0.000 1.908 327 A HA -0.240 4.077 4.320 -0.005 0.000 0.218 327 A C 2.009 179.663 177.584 0.118 0.000 1.181 327 A CA 2.044 54.163 52.037 0.136 0.000 0.627 327 A CB -0.864 18.233 19.000 0.161 0.000 0.818 327 A HN 0.544 nan 8.150 nan 0.000 0.445 328 D N -1.365 119.119 120.400 0.140 0.000 2.144 328 D HA -0.097 4.540 4.640 -0.005 0.000 0.200 328 D C 1.598 177.977 176.300 0.132 0.000 0.978 328 D CA 1.039 55.107 54.000 0.114 0.000 0.833 328 D CB -0.415 40.450 40.800 0.110 0.000 0.961 328 D HN 0.472 nan 8.370 nan 0.000 0.470 329 F N 1.893 121.875 119.950 0.052 0.000 2.134 329 F HA -0.121 4.403 4.527 -0.006 0.000 0.299 329 F C 2.212 178.048 175.800 0.060 0.000 1.097 329 F CA 1.295 59.328 58.000 0.056 0.000 1.264 329 F CB -0.262 38.780 39.000 0.070 0.000 1.001 329 F HN -0.069 nan 8.300 nan 0.000 0.479 330 A N -0.207 122.671 122.820 0.097 0.000 1.927 330 A HA -0.206 4.110 4.320 -0.005 0.000 0.220 330 A C 2.255 179.750 177.584 -0.148 0.000 1.185 330 A CA 2.436 54.485 52.037 0.020 0.000 0.639 330 A CB -1.378 17.686 19.000 0.108 0.000 0.820 330 A HN 0.296 nan 8.150 nan 0.000 0.451 331 V N 0.195 120.050 119.914 -0.098 0.000 2.446 331 V HA -0.126 3.991 4.120 -0.005 0.000 0.244 331 V C 2.812 178.821 176.094 -0.143 0.000 1.039 331 V CA 2.027 64.268 62.300 -0.098 0.000 1.045 331 V CB -0.537 31.267 31.823 -0.030 0.000 0.681 331 V HN 0.784 nan 8.190 nan 0.000 0.459 332 S N 1.535 117.139 115.700 -0.160 0.000 2.470 332 S HA -0.052 4.415 4.470 -0.005 0.000 0.225 332 S C 1.276 175.729 174.600 -0.246 0.000 1.006 332 S CA -0.248 57.865 58.200 -0.146 0.000 0.934 332 S CB -0.423 62.745 63.200 -0.052 0.000 0.778 332 S HN 0.735 nan 8.310 nan 0.000 0.517 333 R N 0.802 120.989 120.500 -0.522 0.000 2.758 333 R HA 0.155 4.492 4.340 -0.005 0.000 0.263 333 R C 0.227 176.361 176.300 -0.276 0.000 1.010 333 R CA -0.250 55.484 56.100 -0.610 0.000 1.114 333 R CB 0.216 29.876 30.300 -1.067 0.000 0.985 333 R HN 0.075 nan 8.270 nan 0.000 0.439 334 R N 0.157 120.565 120.500 -0.154 0.000 2.365 334 R HA 0.316 4.653 4.340 -0.005 0.000 0.223 334 R C -0.037 176.237 176.300 -0.042 0.000 0.899 334 R CA 0.610 56.669 56.100 -0.068 0.000 1.059 334 R CB 0.530 30.822 30.300 -0.013 0.000 1.086 334 R HN 0.756 nan 8.270 nan 0.000 0.522 335 A N 0.000 122.795 122.820 -0.042 0.000 2.254 335 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 335 A CA 0.000 52.045 52.037 0.013 0.000 0.836 335 A CB 0.000 19.041 19.000 0.068 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486