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 1apx_1_C DATA FIRST_RESID 2 DATA SEQUENCE GKSYPTVSPD YQKAIEKAKR KLRGFIAEKK CAPLILRLAW HSAGTFDSKT DATA SEQUENCE KTGGPFGTIK HQAELAHGAN NGLDIAVRLL EPIKEQFPIV SYADFYQLAG DATA SEQUENCE VVAVEITGGP EVPFHPGRED KPEPPPEGRL PDATKGSDHL RDVFGKAMGL DATA SEQUENCE SDQDIVALSG GHTIGAAHKE RSGFEGPWTS NPLIFDNSYF TELLTGEKDG DATA SEQUENCE LLQLPSDKAL LTDSVFRPLV EKYAADEDVF FADYAEAHLK LSELGFAEA 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.540 174.900 -0.600 0.000 0.946 2 G CA 0.000 44.881 45.100 -0.365 0.000 0.502 3 K N 0.250 120.272 120.400 -0.630 0.000 2.424 3 K HA 0.201 4.520 4.320 -0.001 0.000 0.198 3 K C 0.566 176.767 176.600 -0.664 0.000 1.190 3 K CA 0.221 56.180 56.287 -0.546 0.000 0.935 3 K CB 0.868 33.192 32.500 -0.293 0.000 1.087 3 K HN 0.342 nan 8.250 nan 0.000 0.524 4 S N 1.626 116.923 115.700 -0.671 0.000 2.577 4 S HA 0.355 4.824 4.470 -0.001 0.000 0.294 4 S C -1.097 173.155 174.600 -0.580 0.000 1.161 4 S CA -0.674 57.223 58.200 -0.504 0.000 1.143 4 S CB 0.150 63.170 63.200 -0.301 0.000 0.991 4 S HN 0.063 nan 8.310 nan 0.000 0.475 5 Y N 3.555 123.685 120.300 -0.283 0.000 2.319 5 Y HA 0.401 4.950 4.550 -0.001 0.000 0.328 5 Y C -1.402 174.403 175.900 -0.158 0.000 1.133 5 Y CA -2.260 55.668 58.100 -0.287 0.000 1.265 5 Y CB -0.068 38.244 38.460 -0.246 0.000 1.218 5 Y HN 0.395 nan 8.280 nan 0.000 0.508 6 P HA 0.149 nan 4.420 nan 0.000 0.277 6 P C -0.859 176.468 177.300 0.046 0.000 1.240 6 P CA -0.505 62.616 63.100 0.034 0.000 0.798 6 P CB 0.936 32.666 31.700 0.052 0.000 0.979 7 T N 1.613 116.179 114.554 0.019 0.000 2.811 7 T HA 0.301 4.651 4.350 -0.001 0.000 0.309 7 T C 0.570 175.270 174.700 -0.001 0.000 1.005 7 T CA -0.518 61.594 62.100 0.020 0.000 0.955 7 T CB 0.010 68.888 68.868 0.018 0.000 0.970 7 T HN 0.327 nan 8.240 nan 0.000 0.496 8 V N 2.257 122.163 119.914 -0.013 0.000 3.003 8 V HA 0.608 4.727 4.120 -0.001 0.000 0.305 8 V C 0.743 176.854 176.094 0.029 0.000 1.078 8 V CA -1.140 61.127 62.300 -0.055 0.000 1.083 8 V CB 0.778 32.508 31.823 -0.156 0.000 1.039 8 V HN 0.862 nan 8.190 nan 0.000 0.481 9 S N 3.101 118.833 115.700 0.053 0.000 2.584 9 S HA 0.259 4.729 4.470 -0.001 0.000 0.270 9 S C -1.079 173.591 174.600 0.117 0.000 1.346 9 S CA -0.234 58.015 58.200 0.082 0.000 1.018 9 S CB 0.512 63.766 63.200 0.089 0.000 0.899 9 S HN 0.833 nan 8.310 nan 0.000 0.542 10 P HA -0.102 nan 4.420 nan 0.000 0.219 10 P C 0.334 177.691 177.300 0.095 0.000 1.146 10 P CA 1.337 64.486 63.100 0.082 0.000 0.808 10 P CB -0.166 31.567 31.700 0.055 0.000 0.779 11 D N -1.387 119.073 120.400 0.101 0.000 2.144 11 D HA -0.167 4.473 4.640 -0.001 0.000 0.200 11 D C 1.967 178.335 176.300 0.113 0.000 0.978 11 D CA 0.910 54.963 54.000 0.089 0.000 0.833 11 D CB -0.785 40.060 40.800 0.075 0.000 0.961 11 D HN 0.148 nan 8.370 nan 0.000 0.470 12 Y N 1.263 121.591 120.300 0.048 0.000 2.163 12 Y HA -0.187 4.362 4.550 -0.001 0.000 0.288 12 Y C 2.374 178.311 175.900 0.062 0.000 1.136 12 Y CA 1.501 59.635 58.100 0.057 0.000 1.147 12 Y CB -0.108 38.385 38.460 0.055 0.000 0.987 12 Y HN -0.095 nan 8.280 nan 0.000 0.509 13 Q N 0.437 120.395 119.800 0.264 0.000 2.061 13 Q HA -0.263 4.076 4.340 -0.001 0.000 0.204 13 Q C 2.058 178.113 176.000 0.090 0.000 0.984 13 Q CA 2.237 58.145 55.803 0.175 0.000 0.846 13 Q CB -0.107 28.710 28.738 0.131 0.000 0.902 13 Q HN 0.452 nan 8.270 nan 0.000 0.421 14 K N -0.170 120.274 120.400 0.074 0.000 2.097 14 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 14 K C 2.093 178.728 176.600 0.058 0.000 1.049 14 K CA 1.098 57.418 56.287 0.054 0.000 0.933 14 K CB -0.191 32.340 32.500 0.052 0.000 0.717 14 K HN 0.260 nan 8.250 nan 0.000 0.442 15 A N 1.687 124.537 122.820 0.050 0.000 1.902 15 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 15 A C 2.082 179.604 177.584 -0.104 0.000 1.181 15 A CA 1.212 53.311 52.037 0.104 0.000 0.623 15 A CB -0.432 18.581 19.000 0.021 0.000 0.818 15 A HN 0.085 nan 8.150 nan 0.000 0.443 16 I N 0.265 120.759 120.570 -0.127 0.000 2.127 16 I HA -0.244 3.926 4.170 -0.001 0.000 0.241 16 I C 2.381 178.395 176.117 -0.172 0.000 1.075 16 I CA 1.837 63.048 61.300 -0.149 0.000 1.334 16 I CB -1.737 36.293 38.000 0.051 0.000 1.040 16 I HN 0.483 nan 8.210 nan 0.000 0.405 17 E N 0.537 120.691 120.200 -0.076 0.000 2.085 17 E HA -0.280 4.070 4.350 -0.001 0.000 0.194 17 E C 2.210 178.756 176.600 -0.089 0.000 0.994 17 E CA 1.487 57.844 56.400 -0.071 0.000 0.801 17 E CB -0.172 29.517 29.700 -0.019 0.000 0.743 17 E HN 0.410 nan 8.360 nan 0.000 0.453 18 K N 0.576 120.947 120.400 -0.049 0.000 2.103 18 K HA -0.071 4.249 4.320 -0.001 0.000 0.204 18 K C 2.145 178.652 176.600 -0.155 0.000 1.052 18 K CA 0.944 57.248 56.287 0.027 0.000 0.945 18 K CB -0.043 32.617 32.500 0.268 0.000 0.722 18 K HN 0.091 nan 8.250 nan 0.000 0.443 19 A N 1.623 124.075 122.820 -0.614 0.000 1.902 19 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 19 A C 2.021 179.343 177.584 -0.437 0.000 1.181 19 A CA 1.766 53.220 52.037 -0.972 0.000 0.623 19 A CB -0.483 17.860 19.000 -1.095 0.000 0.818 19 A HN 0.353 nan 8.150 nan 0.000 0.443 20 K N -0.374 119.816 120.400 -0.349 0.000 2.032 20 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 20 K C 2.306 178.797 176.600 -0.181 0.000 1.048 20 K CA 1.659 57.779 56.287 -0.280 0.000 0.927 20 K CB -0.180 32.167 32.500 -0.254 0.000 0.712 20 K HN 0.470 nan 8.250 nan 0.000 0.441 21 R N 0.224 120.648 120.500 -0.127 0.000 2.081 21 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 21 R C 2.304 178.585 176.300 -0.032 0.000 1.131 21 R CA 1.106 57.168 56.100 -0.064 0.000 0.960 21 R CB -0.122 30.161 30.300 -0.029 0.000 0.856 21 R HN 0.066 nan 8.270 nan 0.000 0.436 22 K N 0.988 121.372 120.400 -0.025 0.000 2.057 22 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 22 K C 2.155 178.777 176.600 0.036 0.000 1.049 22 K CA 1.139 57.446 56.287 0.033 0.000 0.931 22 K CB -0.329 32.224 32.500 0.088 0.000 0.714 22 K HN 0.234 nan 8.250 nan 0.000 0.440 23 L N 0.311 121.510 121.223 -0.040 0.000 2.056 23 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 23 L C 2.651 179.534 176.870 0.021 0.000 1.078 23 L CA 1.125 55.951 54.840 -0.023 0.000 0.749 23 L CB -0.330 41.620 42.059 -0.183 0.000 0.901 23 L HN 0.160 nan 8.230 nan 0.000 0.433 24 R N -0.088 120.393 120.500 -0.032 0.000 2.082 24 R HA -0.157 4.183 4.340 -0.001 0.000 0.234 24 R C 2.368 178.675 176.300 0.011 0.000 1.136 24 R CA 1.590 57.672 56.100 -0.031 0.000 0.935 24 R CB -0.945 29.324 30.300 -0.051 0.000 0.842 24 R HN 0.440 nan 8.270 nan 0.000 0.430 25 G N 0.505 109.328 108.800 0.039 0.000 2.446 25 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.217 25 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.217 25 G C 1.264 176.220 174.900 0.093 0.000 1.168 25 G CA 0.628 45.761 45.100 0.056 0.000 0.771 25 G HN 0.283 nan 8.290 nan 0.000 0.551 26 F N 1.439 121.383 119.950 -0.009 0.000 2.075 26 F HA -0.009 4.517 4.527 -0.000 0.000 0.297 26 F C 2.524 178.322 175.800 -0.004 0.000 1.113 26 F CA 1.300 59.302 58.000 0.003 0.000 1.218 26 F CB -0.231 38.780 39.000 0.019 0.000 0.984 26 F HN 0.097 nan 8.300 nan 0.000 0.472 27 I N 0.334 120.908 120.570 0.006 0.000 2.163 27 I HA -0.330 3.840 4.170 -0.001 0.000 0.243 27 I C 2.691 178.722 176.117 -0.144 0.000 1.085 27 I CA 1.325 62.558 61.300 -0.113 0.000 1.347 27 I CB -1.037 36.959 38.000 -0.006 0.000 1.044 27 I HN 0.270 nan 8.210 nan 0.000 0.408 28 A N -0.095 122.675 122.820 -0.083 0.000 1.933 28 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 28 A C 2.354 179.884 177.584 -0.089 0.000 1.175 28 A CA 1.614 53.610 52.037 -0.069 0.000 0.628 28 A CB -0.524 18.452 19.000 -0.040 0.000 0.814 28 A HN 0.439 nan 8.150 nan 0.000 0.444 29 E N -0.400 119.731 120.200 -0.115 0.000 2.107 29 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 29 E C 1.226 177.723 176.600 -0.172 0.000 0.982 29 E CA 0.832 57.163 56.400 -0.115 0.000 0.809 29 E CB 0.022 29.671 29.700 -0.085 0.000 0.756 29 E HN 0.265 nan 8.360 nan 0.000 0.459 30 K N 0.571 120.788 120.400 -0.305 0.000 2.418 30 K HA 0.009 4.328 4.320 -0.001 0.000 0.195 30 K C 0.399 176.891 176.600 -0.180 0.000 1.035 30 K CA 0.151 56.251 56.287 -0.312 0.000 1.003 30 K CB 0.230 32.381 32.500 -0.582 0.000 0.793 30 K HN -0.024 nan 8.250 nan 0.000 0.494 31 K N -0.263 120.054 120.400 -0.138 0.000 3.117 31 K HA -0.161 4.158 4.320 -0.001 0.000 0.269 31 K C 0.520 177.088 176.600 -0.053 0.000 1.098 31 K CA 1.030 57.275 56.287 -0.070 0.000 0.785 31 K CB -2.913 29.561 32.500 -0.042 0.000 1.242 31 K HN 0.461 nan 8.250 nan 0.000 0.491 32 C N -3.093 116.159 119.300 -0.079 0.000 2.881 32 C HA 0.630 5.090 4.460 -0.001 0.000 0.290 32 C C 2.227 177.214 174.990 -0.005 0.000 1.362 32 C CA -0.088 58.905 59.018 -0.041 0.000 1.757 32 C CB -0.240 27.460 27.740 -0.066 0.000 2.265 32 C HN 0.454 nan 8.230 nan 0.000 0.600 33 A N 3.538 126.357 122.820 -0.002 0.000 1.892 33 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 33 A C 0.667 178.280 177.584 0.049 0.000 1.188 33 A CA 2.402 54.449 52.037 0.016 0.000 0.631 33 A CB -1.661 17.346 19.000 0.012 0.000 0.822 33 A HN 0.593 nan 8.150 nan 0.000 0.447 34 P HA -0.141 nan 4.420 nan 0.000 0.216 34 P C 1.710 179.068 177.300 0.096 0.000 1.153 34 P CA 1.200 64.363 63.100 0.105 0.000 0.848 34 P CB -0.211 31.575 31.700 0.143 0.000 0.787 35 L N -0.258 121.010 121.223 0.075 0.000 2.079 35 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 35 L C 2.283 179.167 176.870 0.024 0.000 1.081 35 L CA 1.888 56.753 54.840 0.043 0.000 0.752 35 L CB -1.261 40.806 42.059 0.014 0.000 0.896 35 L HN -0.182 nan 8.230 nan 0.000 0.433 36 I N -0.943 119.647 120.570 0.033 0.000 2.315 36 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 36 I C 2.403 178.545 176.117 0.042 0.000 1.117 36 I CA 0.939 62.255 61.300 0.027 0.000 1.404 36 I CB -1.447 36.571 38.000 0.029 0.000 1.071 36 I HN 0.335 nan 8.210 nan 0.000 0.419 37 L N 1.236 122.502 121.223 0.071 0.000 2.093 37 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 37 L C 2.689 179.648 176.870 0.148 0.000 1.085 37 L CA 1.680 56.591 54.840 0.119 0.000 0.755 37 L CB -0.820 41.319 42.059 0.133 0.000 0.904 37 L HN 0.130 nan 8.230 nan 0.000 0.435 38 R N -0.943 119.621 120.500 0.108 0.000 2.075 38 R HA -0.169 4.170 4.340 -0.001 0.000 0.232 38 R C 2.268 178.533 176.300 -0.058 0.000 1.126 38 R CA 1.690 57.840 56.100 0.083 0.000 0.963 38 R CB -0.401 29.893 30.300 -0.011 0.000 0.858 38 R HN 0.417 nan 8.270 nan 0.000 0.435 39 L N 0.658 121.838 121.223 -0.071 0.000 2.046 39 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 39 L C 2.216 179.045 176.870 -0.067 0.000 1.077 39 L CA 2.190 56.955 54.840 -0.125 0.000 0.747 39 L CB -0.627 41.338 42.059 -0.156 0.000 0.896 39 L HN 0.229 nan 8.230 nan 0.000 0.432 40 A N -0.542 122.293 122.820 0.025 0.000 1.898 40 A HA -0.248 4.072 4.320 -0.001 0.000 0.216 40 A C 2.279 179.939 177.584 0.126 0.000 1.181 40 A CA 1.529 53.613 52.037 0.078 0.000 0.620 40 A CB -1.407 17.665 19.000 0.121 0.000 0.819 40 A HN 0.815 nan 8.150 nan 0.000 0.442 41 W N 0.188 121.491 121.300 0.005 0.000 2.358 41 W HA -0.201 4.458 4.660 -0.000 0.000 0.303 41 W C 1.768 178.362 176.519 0.125 0.000 1.208 41 W CA 1.707 59.070 57.345 0.030 0.000 1.274 41 W CB -0.628 28.859 29.460 0.046 0.000 1.138 41 W HN 0.577 nan 8.180 nan 0.000 0.515 42 H N 0.155 118.942 119.070 -0.471 0.000 2.457 42 H HA -0.102 4.453 4.556 -0.001 0.000 0.294 42 H C 2.483 177.600 175.328 -0.352 0.000 1.064 42 H CA 1.395 57.084 56.048 -0.599 0.000 1.330 42 H CB 0.088 29.627 29.762 -0.372 0.000 1.395 42 H HN 0.120 nan 8.280 nan 0.000 0.541 43 S N 0.304 115.949 115.700 -0.091 0.000 2.383 43 S HA -0.090 4.379 4.470 -0.001 0.000 0.227 43 S C 2.355 176.910 174.600 -0.075 0.000 1.026 43 S CA 0.819 58.980 58.200 -0.066 0.000 0.981 43 S CB 0.011 63.200 63.200 -0.018 0.000 0.818 43 S HN 0.485 nan 8.310 nan 0.000 0.472 44 A N 1.153 123.928 122.820 -0.075 0.000 1.975 44 A HA 0.309 4.628 4.320 -0.001 0.000 0.215 44 A C 2.186 179.740 177.584 -0.050 0.000 1.170 44 A CA 1.072 53.079 52.037 -0.050 0.000 0.656 44 A CB -1.027 17.979 19.000 0.011 0.000 0.821 44 A HN 0.491 nan 8.150 nan 0.000 0.449 45 G N -0.085 108.564 108.800 -0.251 0.000 2.653 45 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.212 45 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.212 45 G C 1.304 176.042 174.900 -0.271 0.000 1.138 45 G CA 1.597 46.449 45.100 -0.413 0.000 0.782 45 G HN 0.657 nan 8.290 nan 0.000 0.535 46 T N -2.630 111.842 114.554 -0.137 0.000 3.107 46 T HA 0.255 4.605 4.350 -0.001 0.000 0.249 46 T C 0.620 175.359 174.700 0.066 0.000 1.096 46 T CA -0.729 61.339 62.100 -0.053 0.000 1.012 46 T CB -0.199 68.662 68.868 -0.012 0.000 0.977 46 T HN 0.006 nan 8.240 nan 0.000 0.527 47 F N 3.411 123.346 119.950 -0.025 0.000 2.538 47 F HA 0.328 4.855 4.527 -0.001 0.000 0.371 47 F C 0.213 176.025 175.800 0.020 0.000 1.087 47 F CA -1.255 56.768 58.000 0.039 0.000 1.250 47 F CB 0.414 39.457 39.000 0.071 0.000 1.110 47 F HN 0.132 nan 8.300 nan 0.000 0.570 48 D N 3.947 123.876 120.400 -0.786 0.000 2.481 48 D HA 0.110 4.750 4.640 -0.001 0.000 0.246 48 D C 0.430 176.154 176.300 -0.960 0.000 1.109 48 D CA -0.079 53.553 54.000 -0.614 0.000 0.845 48 D CB 1.767 42.382 40.800 -0.308 0.000 1.160 48 D HN 0.641 nan 8.370 nan 0.000 0.534 49 S N 3.679 118.987 115.700 -0.653 0.000 2.453 49 S HA -0.189 4.280 4.470 -0.001 0.000 0.231 49 S C 1.763 176.259 174.600 -0.173 0.000 1.005 49 S CA 0.605 58.591 58.200 -0.358 0.000 0.949 49 S CB -0.132 63.069 63.200 0.002 0.000 0.774 49 S HN 0.662 nan 8.310 nan 0.000 0.510 50 K N 1.711 122.018 120.400 -0.155 0.000 2.103 50 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 50 K C 1.738 178.288 176.600 -0.084 0.000 1.052 50 K CA 1.720 57.956 56.287 -0.085 0.000 0.945 50 K CB -0.822 31.639 32.500 -0.064 0.000 0.722 50 K HN 0.545 nan 8.250 nan 0.000 0.443 51 T N -2.366 112.112 114.554 -0.126 0.000 3.054 51 T HA 0.276 4.625 4.350 -0.001 0.000 0.255 51 T C 0.029 174.673 174.700 -0.093 0.000 1.035 51 T CA -0.411 61.634 62.100 -0.092 0.000 0.941 51 T CB 0.112 68.930 68.868 -0.082 0.000 1.026 51 T HN 0.127 nan 8.240 nan 0.000 0.533 52 K N 2.197 122.496 120.400 -0.168 0.000 3.035 52 K HA -0.141 4.179 4.320 -0.001 0.000 0.262 52 K C 0.200 176.808 176.600 0.014 0.000 1.024 52 K CA 1.083 57.331 56.287 -0.065 0.000 0.748 52 K CB -2.390 30.166 32.500 0.094 0.000 1.247 52 K HN 0.866 nan 8.250 nan 0.000 0.482 53 T N -3.208 111.289 114.554 -0.094 0.000 2.952 53 T HA 0.760 5.110 4.350 -0.001 0.000 0.286 53 T C 0.958 175.738 174.700 0.133 0.000 1.024 53 T CA -0.361 61.753 62.100 0.024 0.000 1.029 53 T CB 2.074 70.934 68.868 -0.014 0.000 1.094 53 T HN 0.812 nan 8.240 nan 0.000 0.515 54 G N -0.236 108.691 108.800 0.211 0.000 2.692 54 G HA2 0.349 4.309 3.960 -0.001 0.000 0.248 54 G HA3 0.349 4.309 3.960 -0.001 0.000 0.248 54 G C 0.305 175.561 174.900 0.593 0.000 1.340 54 G CA 0.004 45.288 45.100 0.307 0.000 0.896 54 G HN 2.718 nan 8.290 nan 0.000 0.570 55 G N -2.404 106.664 108.800 0.446 0.000 2.434 55 G HA2 0.395 4.354 3.960 -0.001 0.000 0.671 55 G HA3 0.395 4.354 3.960 -0.001 0.000 0.671 55 G C -2.536 172.350 174.900 -0.023 0.000 1.280 55 G CA 0.383 45.678 45.100 0.324 0.000 0.975 55 G HN 1.410 nan 8.290 nan 0.000 0.510 56 P HA 0.312 nan 4.420 nan 0.000 0.244 56 P C -0.545 176.225 177.300 -0.883 0.000 1.723 56 P CA 0.403 63.192 63.100 -0.518 0.000 1.110 56 P CB -0.894 30.535 31.700 -0.452 0.000 1.972 57 F N 0.543 120.544 119.950 0.085 0.000 2.818 57 F HA 0.381 4.908 4.527 -0.001 0.000 0.369 57 F C 1.649 177.516 175.800 0.113 0.000 1.327 57 F CA -0.439 57.613 58.000 0.088 0.000 1.211 57 F CB 0.035 39.091 39.000 0.093 0.000 1.036 57 F HN 0.291 nan 8.300 nan 0.000 0.510 58 G N 0.573 109.505 108.800 0.221 0.000 2.212 58 G HA2 -0.424 3.535 3.960 -0.001 0.000 0.267 58 G HA3 -0.424 3.535 3.960 -0.001 0.000 0.267 58 G C 1.234 176.176 174.900 0.070 0.000 1.002 58 G CA 1.159 46.404 45.100 0.242 0.000 0.729 58 G HN 0.510 nan 8.290 nan 0.000 0.517 59 T N -2.199 112.403 114.554 0.080 0.000 3.055 59 T HA 0.170 4.519 4.350 -0.001 0.000 0.265 59 T C 2.213 176.858 174.700 -0.091 0.000 1.111 59 T CA 1.083 63.184 62.100 0.002 0.000 1.118 59 T CB 0.040 69.039 68.868 0.218 0.000 0.909 59 T HN 0.424 nan 8.240 nan 0.000 0.501 60 I N 2.611 123.147 120.570 -0.057 0.000 2.530 60 I HA -0.139 4.031 4.170 -0.001 0.000 0.257 60 I C 1.963 177.989 176.117 -0.151 0.000 1.179 60 I CA 1.176 62.405 61.300 -0.119 0.000 1.440 60 I CB -0.193 37.696 38.000 -0.185 0.000 1.087 60 I HN 0.327 nan 8.210 nan 0.000 0.440 61 K N -1.037 119.258 120.400 -0.174 0.000 2.459 61 K HA 0.008 4.327 4.320 -0.001 0.000 0.193 61 K C 0.336 176.833 176.600 -0.171 0.000 1.030 61 K CA 0.647 56.831 56.287 -0.173 0.000 1.026 61 K CB -0.962 31.414 32.500 -0.206 0.000 0.809 61 K HN 0.379 nan 8.250 nan 0.000 0.504 62 H N 1.594 120.614 119.070 -0.082 0.000 2.767 62 H HA 0.093 4.648 4.556 -0.001 0.000 0.316 62 H C 0.607 175.890 175.328 -0.074 0.000 1.059 62 H CA -0.339 55.665 56.048 -0.074 0.000 1.461 62 H CB 1.074 30.800 29.762 -0.059 0.000 1.475 62 H HN 0.206 nan 8.280 nan 0.000 0.531 63 Q N 2.852 122.697 119.800 0.075 0.000 2.173 63 Q HA -0.275 4.064 4.340 -0.001 0.000 0.208 63 Q C 2.298 178.303 176.000 0.008 0.000 0.989 63 Q CA 1.558 57.376 55.803 0.025 0.000 0.872 63 Q CB -0.058 28.694 28.738 0.024 0.000 0.909 63 Q HN 0.843 nan 8.270 nan 0.000 0.420 64 A N 1.030 123.860 122.820 0.016 0.000 1.877 64 A HA -0.271 4.049 4.320 -0.001 0.000 0.216 64 A C 1.907 179.436 177.584 -0.092 0.000 1.186 64 A CA 1.752 53.793 52.037 0.007 0.000 0.620 64 A CB -0.553 18.456 19.000 0.015 0.000 0.822 64 A HN 0.452 nan 8.150 nan 0.000 0.443 65 E N -0.293 119.796 120.200 -0.186 0.000 2.072 65 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 65 E C 1.873 178.181 176.600 -0.488 0.000 0.985 65 E CA 0.800 56.863 56.400 -0.562 0.000 0.801 65 E CB -0.198 29.329 29.700 -0.288 0.000 0.750 65 E HN 0.605 nan 8.360 nan 0.000 0.452 66 L N 0.308 121.415 121.223 -0.193 0.000 2.265 66 L HA -0.122 4.218 4.340 -0.001 0.000 0.215 66 L C 2.438 179.284 176.870 -0.039 0.000 1.117 66 L CA 0.744 55.524 54.840 -0.099 0.000 0.782 66 L CB -0.322 41.706 42.059 -0.053 0.000 0.914 66 L HN 0.233 nan 8.230 nan 0.000 0.441 67 A N -1.535 121.271 122.820 -0.022 0.000 2.066 67 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 67 A C 0.776 178.456 177.584 0.161 0.000 1.157 67 A CA 0.200 52.278 52.037 0.068 0.000 0.670 67 A CB -0.775 18.274 19.000 0.082 0.000 0.804 67 A HN 0.425 nan 8.150 nan 0.000 0.453 68 H N -1.142 117.942 119.070 0.022 0.000 3.064 68 H HA 0.124 4.680 4.556 -0.001 0.000 0.329 68 H C 1.737 177.085 175.328 0.034 0.000 1.020 68 H CA -0.278 55.782 56.048 0.019 0.000 1.402 68 H CB 0.783 30.547 29.762 0.004 0.000 1.379 68 H HN 0.307 nan 8.280 nan 0.000 0.594 69 G N 2.454 111.341 108.800 0.144 0.000 2.469 69 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.219 69 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.219 69 G C 1.769 176.749 174.900 0.134 0.000 1.150 69 G CA 0.732 45.898 45.100 0.110 0.000 0.763 69 G HN 0.721 nan 8.290 nan 0.000 0.561 70 A N 0.645 123.548 122.820 0.139 0.000 2.125 70 A HA -0.023 4.296 4.320 -0.001 0.000 0.219 70 A C 1.932 179.673 177.584 0.262 0.000 1.156 70 A CA 1.486 53.623 52.037 0.167 0.000 0.671 70 A CB -0.210 18.826 19.000 0.059 0.000 0.794 70 A HN 0.346 nan 8.150 nan 0.000 0.459 71 N N 0.487 119.312 118.700 0.208 0.000 2.268 71 N HA 0.002 4.742 4.740 -0.001 0.000 0.204 71 N C 0.003 175.574 175.510 0.101 0.000 1.124 71 N CA -0.126 53.037 53.050 0.188 0.000 0.838 71 N CB -0.351 38.201 38.487 0.109 0.000 0.994 71 N HN 0.396 nan 8.380 nan 0.000 0.489 72 N N 1.058 119.825 118.700 0.111 0.000 2.359 72 N HA 0.026 4.766 4.740 -0.001 0.000 0.261 72 N C 1.351 176.889 175.510 0.047 0.000 1.267 72 N CA 1.566 54.661 53.050 0.076 0.000 0.864 72 N CB 0.199 38.740 38.487 0.091 0.000 1.063 72 N HN 0.415 nan 8.380 nan 0.000 0.474 73 G N 3.016 111.827 108.800 0.018 0.000 2.241 73 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.244 73 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.244 73 G C 1.017 175.899 174.900 -0.030 0.000 0.998 73 G CA 0.394 45.486 45.100 -0.014 0.000 0.621 73 G HN 0.535 nan 8.290 nan 0.000 0.519 74 L N 1.699 122.904 121.223 -0.030 0.000 2.376 74 L HA 0.038 4.377 4.340 -0.001 0.000 0.219 74 L C 2.762 179.604 176.870 -0.048 0.000 1.133 74 L CA 1.546 56.351 54.840 -0.058 0.000 0.816 74 L CB -0.382 41.627 42.059 -0.082 0.000 0.933 74 L HN 0.561 nan 8.230 nan 0.000 0.449 75 D N 0.481 120.865 120.400 -0.026 0.000 2.218 75 D HA -0.220 4.419 4.640 -0.001 0.000 0.204 75 D C 1.997 178.300 176.300 0.005 0.000 0.976 75 D CA 1.007 55.000 54.000 -0.012 0.000 0.853 75 D CB -0.079 40.720 40.800 -0.002 0.000 0.939 75 D HN 0.215 nan 8.370 nan 0.000 0.481 76 I N 1.651 122.222 120.570 0.002 0.000 2.226 76 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 76 I C 2.723 178.864 176.117 0.040 0.000 1.100 76 I CA 1.061 62.371 61.300 0.017 0.000 1.374 76 I CB -1.226 36.772 38.000 -0.004 0.000 1.057 76 I HN 0.066 nan 8.210 nan 0.000 0.413 77 A N 0.438 123.270 122.820 0.021 0.000 1.898 77 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 77 A C 2.537 180.172 177.584 0.084 0.000 1.181 77 A CA 1.491 53.556 52.037 0.047 0.000 0.620 77 A CB -0.911 18.085 19.000 -0.007 0.000 0.819 77 A HN 0.228 nan 8.150 nan 0.000 0.442 78 V N 0.083 120.022 119.914 0.041 0.000 2.343 78 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 78 V C 2.661 178.847 176.094 0.153 0.000 1.051 78 V CA 2.289 64.650 62.300 0.102 0.000 1.036 78 V CB -0.760 31.083 31.823 0.033 0.000 0.654 78 V HN 0.524 nan 8.190 nan 0.000 0.451 79 R N -0.917 119.644 120.500 0.102 0.000 2.115 79 R HA -0.094 4.246 4.340 -0.001 0.000 0.230 79 R C 2.178 178.548 176.300 0.117 0.000 1.111 79 R CA 1.095 57.253 56.100 0.096 0.000 0.976 79 R CB -0.378 29.962 30.300 0.068 0.000 0.870 79 R HN 0.338 nan 8.270 nan 0.000 0.445 80 L N 0.729 122.044 121.223 0.153 0.000 2.056 80 L HA -0.099 4.240 4.340 -0.001 0.000 0.207 80 L C 1.942 178.919 176.870 0.178 0.000 1.078 80 L CA 1.581 56.561 54.840 0.234 0.000 0.749 80 L CB -0.127 42.112 42.059 0.300 0.000 0.901 80 L HN 0.123 nan 8.230 nan 0.000 0.433 81 L N -1.268 120.072 121.223 0.195 0.000 2.313 81 L HA -0.088 4.252 4.340 -0.001 0.000 0.214 81 L C 2.350 179.294 176.870 0.123 0.000 1.119 81 L CA 0.353 55.300 54.840 0.177 0.000 0.809 81 L CB -0.400 41.914 42.059 0.426 0.000 0.933 81 L HN 0.252 nan 8.230 nan 0.000 0.449 82 E N 1.114 121.383 120.200 0.115 0.000 2.097 82 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 82 E C -0.632 175.930 176.600 -0.064 0.000 1.000 82 E CA 1.725 58.150 56.400 0.042 0.000 0.804 82 E CB -0.970 28.781 29.700 0.085 0.000 0.740 82 E HN 0.251 nan 8.360 nan 0.000 0.454 83 P HA -0.115 nan 4.420 nan 0.000 0.220 83 P C 0.912 178.131 177.300 -0.135 0.000 1.148 83 P CA 0.996 64.035 63.100 -0.102 0.000 0.803 83 P CB 0.059 31.700 31.700 -0.098 0.000 0.782 84 I N -0.646 119.828 120.570 -0.160 0.000 2.333 84 I HA -0.109 4.061 4.170 -0.001 0.000 0.246 84 I C 2.169 178.224 176.117 -0.104 0.000 1.106 84 I CA 1.301 62.555 61.300 -0.076 0.000 1.411 84 I CB -1.266 36.730 38.000 -0.006 0.000 1.082 84 I HN -0.055 nan 8.210 nan 0.000 0.420 85 K N 1.965 122.115 120.400 -0.416 0.000 2.057 85 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 85 K C 1.846 178.192 176.600 -0.423 0.000 1.049 85 K CA 1.500 57.293 56.287 -0.824 0.000 0.931 85 K CB -0.221 31.661 32.500 -1.030 0.000 0.714 85 K HN 0.325 nan 8.250 nan 0.000 0.440 86 E N 0.027 120.067 120.200 -0.267 0.000 2.333 86 E HA -0.193 4.156 4.350 -0.001 0.000 0.198 86 E C 1.675 178.146 176.600 -0.214 0.000 1.007 86 E CA 0.879 57.160 56.400 -0.198 0.000 0.845 86 E CB -0.001 29.621 29.700 -0.130 0.000 0.766 86 E HN 0.506 nan 8.360 nan 0.000 0.507 87 Q N -0.646 119.013 119.800 -0.235 0.000 2.425 87 Q HA 0.040 4.379 4.340 -0.001 0.000 0.204 87 Q C -0.174 175.353 176.000 -0.788 0.000 0.933 87 Q CA 0.369 55.905 55.803 -0.446 0.000 0.939 87 Q CB 0.412 28.881 28.738 -0.448 0.000 1.044 87 Q HN 0.188 nan 8.270 nan 0.000 0.513 88 F N -0.783 119.006 119.950 -0.269 0.000 2.593 88 F HA 0.320 4.847 4.527 -0.001 0.000 0.336 88 F C -2.078 173.524 175.800 -0.329 0.000 1.491 88 F CA -2.046 55.786 58.000 -0.280 0.000 1.114 88 F CB 1.374 40.201 39.000 -0.289 0.000 1.468 88 F HN -0.091 nan 8.300 nan 0.000 0.579 89 P HA -0.180 nan 4.420 nan 0.000 0.222 89 P C 1.995 179.219 177.300 -0.127 0.000 1.147 89 P CA 1.128 64.129 63.100 -0.165 0.000 0.790 89 P CB 0.101 31.726 31.700 -0.125 0.000 0.780 90 I N -3.802 116.703 120.570 -0.109 0.000 2.761 90 I HA -0.000 4.170 4.170 -0.001 0.000 0.261 90 I C 0.501 176.544 176.117 -0.123 0.000 1.198 90 I CA 0.870 62.127 61.300 -0.072 0.000 1.482 90 I CB -1.469 36.498 38.000 -0.055 0.000 1.100 90 I HN -0.282 nan 8.210 nan 0.000 0.445 91 V N 3.777 123.534 119.914 -0.262 0.000 2.583 91 V HA 0.187 4.307 4.120 -0.001 0.000 0.287 91 V C 0.992 177.012 176.094 -0.124 0.000 1.051 91 V CA -0.273 61.844 62.300 -0.304 0.000 1.010 91 V CB 1.134 32.758 31.823 -0.332 0.000 0.988 91 V HN 0.577 nan 8.190 nan 0.000 0.478 92 S N 3.721 119.473 115.700 0.086 0.000 2.593 92 S HA 0.199 4.668 4.470 -0.001 0.000 0.269 92 S C 0.659 175.232 174.600 -0.045 0.000 1.334 92 S CA -0.184 58.060 58.200 0.073 0.000 1.015 92 S CB 0.264 63.570 63.200 0.176 0.000 0.912 92 S HN 0.522 nan 8.310 nan 0.000 0.541 93 Y N 1.263 121.517 120.300 -0.078 0.000 2.242 93 Y HA -0.044 4.506 4.550 -0.001 0.000 0.291 93 Y C 2.770 178.564 175.900 -0.177 0.000 1.137 93 Y CA 1.587 59.537 58.100 -0.251 0.000 1.181 93 Y CB -0.915 37.421 38.460 -0.208 0.000 0.989 93 Y HN 0.881 nan 8.280 nan 0.000 0.527 94 A N 0.086 122.999 122.820 0.155 0.000 1.883 94 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 94 A C 1.927 179.555 177.584 0.073 0.000 1.186 94 A CA 2.247 54.355 52.037 0.118 0.000 0.624 94 A CB -0.766 18.289 19.000 0.092 0.000 0.822 94 A HN 0.343 nan 8.150 nan 0.000 0.444 95 D N -1.483 118.974 120.400 0.095 0.000 2.117 95 D HA -0.088 4.551 4.640 -0.001 0.000 0.198 95 D C 1.636 178.031 176.300 0.159 0.000 0.982 95 D CA 1.023 55.145 54.000 0.204 0.000 0.828 95 D CB -0.402 40.575 40.800 0.294 0.000 0.967 95 D HN 0.398 nan 8.370 nan 0.000 0.464 96 F N 0.676 120.536 119.950 -0.150 0.000 2.069 96 F HA -0.285 4.241 4.527 -0.000 0.000 0.298 96 F C 2.007 177.692 175.800 -0.192 0.000 1.113 96 F CA 1.427 59.250 58.000 -0.296 0.000 1.214 96 F CB -0.500 38.202 39.000 -0.497 0.000 0.978 96 F HN -0.032 nan 8.300 nan 0.000 0.474 97 Y N 0.296 120.598 120.300 0.003 0.000 2.242 97 Y HA -0.184 4.366 4.550 -0.001 0.000 0.291 97 Y C 2.525 178.359 175.900 -0.109 0.000 1.137 97 Y CA 1.123 59.175 58.100 -0.081 0.000 1.181 97 Y CB -1.187 37.306 38.460 0.056 0.000 0.989 97 Y HN 0.156 nan 8.280 nan 0.000 0.527 98 Q N -0.638 119.227 119.800 0.108 0.000 2.230 98 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 98 Q C 2.425 178.404 176.000 -0.035 0.000 0.963 98 Q CA 0.684 56.565 55.803 0.130 0.000 0.866 98 Q CB -0.626 28.256 28.738 0.240 0.000 0.931 98 Q HN 0.473 nan 8.270 nan 0.000 0.452 99 L N 0.407 121.416 121.223 -0.357 0.000 2.109 99 L HA 0.045 4.385 4.340 -0.001 0.000 0.207 99 L C 2.028 178.581 176.870 -0.529 0.000 1.086 99 L CA 1.616 55.958 54.840 -0.829 0.000 0.760 99 L CB -0.629 40.803 42.059 -1.045 0.000 0.910 99 L HN 0.089 nan 8.230 nan 0.000 0.437 100 A N -0.429 122.113 122.820 -0.463 0.000 1.902 100 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 100 A C 2.319 179.796 177.584 -0.178 0.000 1.181 100 A CA 1.516 53.341 52.037 -0.353 0.000 0.623 100 A CB -1.557 17.237 19.000 -0.344 0.000 0.818 100 A HN 0.507 nan 8.150 nan 0.000 0.443 101 G N -0.707 108.041 108.800 -0.087 0.000 2.422 101 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.218 101 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.218 101 G C 1.492 176.372 174.900 -0.035 0.000 1.146 101 G CA 1.166 46.287 45.100 0.034 0.000 0.769 101 G HN 0.312 nan 8.290 nan 0.000 0.547 102 V N 0.379 120.195 119.914 -0.163 0.000 2.407 102 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 102 V C 3.002 178.925 176.094 -0.285 0.000 1.055 102 V CA 1.359 63.474 62.300 -0.308 0.000 1.049 102 V CB -0.111 31.530 31.823 -0.303 0.000 0.662 102 V HN 0.250 nan 8.190 nan 0.000 0.455 103 V N 0.132 119.893 119.914 -0.255 0.000 2.358 103 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 103 V C 2.687 178.677 176.094 -0.173 0.000 1.047 103 V CA 1.799 63.969 62.300 -0.218 0.000 1.035 103 V CB -1.005 30.689 31.823 -0.215 0.000 0.658 103 V HN 0.556 nan 8.190 nan 0.000 0.452 104 A N -0.098 122.642 122.820 -0.134 0.000 1.892 104 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 104 A C 2.410 179.913 177.584 -0.134 0.000 1.188 104 A CA 2.351 54.336 52.037 -0.086 0.000 0.631 104 A CB -0.798 18.188 19.000 -0.024 0.000 0.822 104 A HN 0.331 nan 8.150 nan 0.000 0.447 105 V N -0.112 119.668 119.914 -0.222 0.000 2.295 105 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 105 V C 2.551 178.353 176.094 -0.488 0.000 1.049 105 V CA 2.362 64.377 62.300 -0.474 0.000 1.024 105 V CB -0.679 30.793 31.823 -0.586 0.000 0.648 105 V HN 0.764 nan 8.190 nan 0.000 0.447 106 E N -0.245 119.741 120.200 -0.356 0.000 2.031 106 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 106 E C 2.201 178.687 176.600 -0.190 0.000 0.994 106 E CA 1.600 57.831 56.400 -0.282 0.000 0.800 106 E CB -0.140 29.419 29.700 -0.234 0.000 0.752 106 E HN 0.432 nan 8.360 nan 0.000 0.447 107 I N 1.314 121.796 120.570 -0.147 0.000 2.248 107 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 107 I C 2.430 178.511 176.117 -0.059 0.000 1.107 107 I CA 1.926 63.172 61.300 -0.090 0.000 1.373 107 I CB -0.564 37.391 38.000 -0.074 0.000 1.055 107 I HN 0.268 nan 8.210 nan 0.000 0.418 108 T N -2.372 112.148 114.554 -0.058 0.000 3.148 108 T HA 0.320 4.670 4.350 -0.001 0.000 0.253 108 T C 1.440 176.166 174.700 0.044 0.000 1.134 108 T CA 0.393 62.502 62.100 0.015 0.000 1.051 108 T CB -0.301 68.615 68.868 0.080 0.000 0.959 108 T HN 0.550 nan 8.240 nan 0.000 0.525 109 G N 0.077 108.859 108.800 -0.029 0.000 2.144 109 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.218 109 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.218 109 G C 0.414 175.286 174.900 -0.047 0.000 0.988 109 G CA -0.289 44.817 45.100 0.010 0.000 0.659 109 G HN 0.964 nan 8.290 nan 0.000 0.522 110 G N 0.114 108.703 108.800 -0.352 0.000 2.535 110 G HA2 0.704 4.664 3.960 -0.001 0.000 0.282 110 G HA3 0.704 4.664 3.960 -0.001 0.000 0.282 110 G C -1.562 172.835 174.900 -0.839 0.000 1.350 110 G CA -0.378 44.173 45.100 -0.914 0.000 1.039 110 G HN 0.305 nan 8.290 nan 0.000 0.509 111 P HA 0.229 nan 4.420 nan 0.000 0.274 111 P C -0.910 176.140 177.300 -0.417 0.000 1.237 111 P CA -0.223 62.524 63.100 -0.590 0.000 0.793 111 P CB 1.147 32.525 31.700 -0.537 0.000 0.977 112 E N 0.483 120.527 120.200 -0.258 0.000 2.052 112 E HA 0.239 4.588 4.350 -0.001 0.000 0.283 112 E C -0.496 175.980 176.600 -0.206 0.000 1.071 112 E CA -0.390 55.877 56.400 -0.222 0.000 0.851 112 E CB 0.202 29.811 29.700 -0.152 0.000 1.066 112 E HN 0.126 nan 8.360 nan 0.000 0.396 113 V N 5.669 125.427 119.914 -0.259 0.000 2.488 113 V HA 0.191 4.310 4.120 -0.001 0.000 0.277 113 V C -1.860 174.130 176.094 -0.172 0.000 1.046 113 V CA -1.826 60.333 62.300 -0.235 0.000 0.986 113 V CB 0.667 32.250 31.823 -0.401 0.000 0.989 113 V HN 0.591 nan 8.190 nan 0.000 0.475 114 P HA 0.170 nan 4.420 nan 0.000 0.266 114 P C -1.013 176.145 177.300 -0.238 0.000 1.195 114 P CA 0.131 63.111 63.100 -0.201 0.000 0.768 114 P CB 0.224 31.830 31.700 -0.157 0.000 0.838 115 F N 3.136 122.770 119.950 -0.525 0.000 2.547 115 F HA 0.419 4.945 4.527 -0.001 0.000 0.316 115 F C -0.755 174.678 175.800 -0.612 0.000 1.121 115 F CA -0.568 57.168 58.000 -0.440 0.000 0.911 115 F CB 1.312 40.155 39.000 -0.263 0.000 1.179 115 F HN 0.373 nan 8.300 nan 0.000 0.443 116 H N 5.669 124.181 119.070 -0.931 0.000 2.823 116 H HA 0.402 4.957 4.556 -0.001 0.000 0.332 116 H C -2.569 172.301 175.328 -0.763 0.000 0.980 116 H CA -1.816 53.821 56.048 -0.686 0.000 1.286 116 H CB 1.341 30.615 29.762 -0.814 0.000 1.541 116 H HN 0.363 nan 8.280 nan 0.000 0.521 117 P HA 0.268 nan 4.420 nan 0.000 0.276 117 P C 0.654 177.943 177.300 -0.019 0.000 1.261 117 P CA 0.007 63.028 63.100 -0.130 0.000 0.800 117 P CB 1.449 33.295 31.700 0.243 0.000 1.066 118 G N -0.310 108.435 108.800 -0.091 0.000 2.485 118 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.181 118 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.181 118 G C 0.171 175.067 174.900 -0.006 0.000 0.999 118 G CA -0.575 44.526 45.100 0.000 0.000 0.721 118 G HN 0.507 nan 8.290 nan 0.000 0.486 119 R N 1.181 121.474 120.500 -0.346 0.000 2.570 119 R HA 0.414 4.753 4.340 -0.001 0.000 0.277 119 R C -0.171 176.178 176.300 0.081 0.000 1.039 119 R CA 0.351 56.307 56.100 -0.240 0.000 1.065 119 R CB 0.630 30.696 30.300 -0.390 0.000 0.964 119 R HN 0.315 nan 8.270 nan 0.000 0.428 120 E N 1.820 122.150 120.200 0.216 0.000 2.179 120 E HA 0.075 4.424 4.350 -0.001 0.000 0.275 120 E C -0.752 175.993 176.600 0.243 0.000 0.945 120 E CA -0.726 55.786 56.400 0.186 0.000 0.792 120 E CB 1.334 31.112 29.700 0.129 0.000 1.125 120 E HN 0.400 nan 8.360 nan 0.000 0.397 121 D N 2.490 123.015 120.400 0.208 0.000 2.400 121 D HA 0.084 4.724 4.640 -0.001 0.000 0.238 121 D C -0.258 176.152 176.300 0.184 0.000 1.157 121 D CA 0.689 54.823 54.000 0.223 0.000 0.889 121 D CB 0.753 41.676 40.800 0.205 0.000 1.199 121 D HN 0.155 nan 8.370 nan 0.000 0.436 122 K N 1.630 122.155 120.400 0.209 0.000 2.316 122 K HA 0.264 4.584 4.320 -0.001 0.000 0.251 122 K C -1.594 175.134 176.600 0.213 0.000 0.934 122 K CA -1.523 54.861 56.287 0.161 0.000 0.802 122 K CB 2.604 35.190 32.500 0.143 0.000 1.171 122 K HN 0.141 nan 8.250 nan 0.000 0.426 123 P HA -0.099 nan 4.420 nan 0.000 0.215 123 P C -0.497 176.783 177.300 -0.034 0.000 1.157 123 P CA 1.152 64.298 63.100 0.076 0.000 0.856 123 P CB 0.475 32.188 31.700 0.022 0.000 0.786 124 E N 0.821 121.024 120.200 0.005 0.000 2.156 124 E HA 0.367 4.716 4.350 -0.001 0.000 0.279 124 E C -2.365 174.274 176.600 0.065 0.000 0.965 124 E CA -2.381 54.003 56.400 -0.026 0.000 0.789 124 E CB 0.973 30.661 29.700 -0.019 0.000 1.098 124 E HN 0.183 nan 8.360 nan 0.000 0.397 125 P HA 0.113 nan 4.420 nan 0.000 0.275 125 P C -2.385 174.982 177.300 0.111 0.000 1.228 125 P CA -1.042 62.135 63.100 0.129 0.000 0.786 125 P CB 0.048 31.806 31.700 0.097 0.000 0.927 126 P HA 0.219 nan 4.420 nan 0.000 0.274 126 P C -2.478 174.914 177.300 0.153 0.000 1.246 126 P CA -1.555 61.614 63.100 0.116 0.000 0.795 126 P CB -0.628 31.135 31.700 0.106 0.000 1.006 127 P HA 0.094 nan 4.420 nan 0.000 0.272 127 P C -0.075 177.182 177.300 -0.072 0.000 1.223 127 P CA 0.045 63.154 63.100 0.015 0.000 0.784 127 P CB 0.719 32.408 31.700 -0.018 0.000 0.923 128 E N 0.427 120.422 120.200 -0.341 0.000 2.383 128 E HA 0.304 4.654 4.350 -0.001 0.000 0.264 128 E C 0.838 177.288 176.600 -0.250 0.000 1.050 128 E CA 0.301 56.328 56.400 -0.622 0.000 0.896 128 E CB -0.291 28.865 29.700 -0.907 0.000 0.982 128 E HN 0.775 nan 8.360 nan 0.000 0.424 129 G N 3.871 112.567 108.800 -0.174 0.000 2.229 129 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.189 129 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.189 129 G C 0.914 175.787 174.900 -0.046 0.000 1.000 129 G CA 0.270 45.322 45.100 -0.081 0.000 0.663 129 G HN 0.607 nan 8.290 nan 0.000 0.493 130 R N -0.224 120.235 120.500 -0.069 0.000 2.153 130 R HA 0.297 4.637 4.340 -0.001 0.000 0.218 130 R C 1.161 177.396 176.300 -0.109 0.000 1.072 130 R CA 0.309 56.363 56.100 -0.077 0.000 0.990 130 R CB -0.048 30.200 30.300 -0.086 0.000 0.889 130 R HN 0.385 nan 8.270 nan 0.000 0.452 131 L N 3.586 124.722 121.223 -0.145 0.000 2.426 131 L HA 0.177 4.517 4.340 -0.001 0.000 0.271 131 L C -1.767 175.114 176.870 0.018 0.000 1.169 131 L CA -2.001 52.720 54.840 -0.198 0.000 0.836 131 L CB 0.152 41.973 42.059 -0.397 0.000 1.112 131 L HN -0.060 nan 8.230 nan 0.000 0.465 132 P HA -0.050 nan 4.420 nan 0.000 0.265 132 P C -0.935 176.606 177.300 0.402 0.000 1.193 132 P CA -0.150 63.197 63.100 0.412 0.000 0.765 132 P CB 0.744 32.727 31.700 0.473 0.000 0.823 133 D N 2.170 122.791 120.400 0.369 0.000 2.277 133 D HA 0.222 4.861 4.640 -0.001 0.000 0.249 133 D C 1.165 177.540 176.300 0.124 0.000 1.134 133 D CA -0.338 53.718 54.000 0.093 0.000 0.863 133 D CB 1.322 42.023 40.800 -0.164 0.000 1.143 133 D HN 0.319 nan 8.370 nan 0.000 0.458 134 A N 2.824 125.743 122.820 0.165 0.000 2.121 134 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 134 A C 1.829 179.479 177.584 0.110 0.000 1.154 134 A CA 1.639 53.745 52.037 0.116 0.000 0.679 134 A CB -0.414 18.562 19.000 -0.041 0.000 0.795 134 A HN 0.659 nan 8.150 nan 0.000 0.458 135 T N -2.756 111.880 114.554 0.136 0.000 3.100 135 T HA 0.195 4.544 4.350 -0.001 0.000 0.253 135 T C 0.765 175.503 174.700 0.065 0.000 1.118 135 T CA 0.149 62.330 62.100 0.135 0.000 1.058 135 T CB -0.049 68.904 68.868 0.142 0.000 0.953 135 T HN 0.389 nan 8.240 nan 0.000 0.515 136 K N 0.433 120.833 120.400 0.001 0.000 2.177 136 K HA 0.643 4.962 4.320 -0.001 0.000 0.238 136 K C 0.765 177.440 176.600 0.126 0.000 1.015 136 K CA -0.852 55.427 56.287 -0.013 0.000 0.922 136 K CB 1.143 33.469 32.500 -0.289 0.000 1.127 136 K HN 0.219 nan 8.250 nan 0.000 0.469 137 G N -0.367 108.536 108.800 0.171 0.000 2.736 137 G HA2 0.062 4.021 3.960 -0.001 0.000 0.229 137 G HA3 0.062 4.021 3.960 -0.001 0.000 0.229 137 G C 0.914 175.989 174.900 0.291 0.000 1.380 137 G CA -0.161 45.067 45.100 0.214 0.000 1.040 137 G HN 0.587 nan 8.290 nan 0.000 0.568 138 S N -0.630 115.241 115.700 0.285 0.000 2.368 138 S HA -0.189 4.280 4.470 -0.001 0.000 0.225 138 S C 1.718 176.491 174.600 0.288 0.000 1.030 138 S CA 2.042 60.472 58.200 0.383 0.000 0.999 138 S CB -0.457 62.969 63.200 0.378 0.000 0.844 138 S HN 0.558 nan 8.310 nan 0.000 0.459 139 D N 1.195 121.717 120.400 0.204 0.000 2.123 139 D HA -0.232 4.408 4.640 -0.001 0.000 0.196 139 D C 1.964 178.380 176.300 0.195 0.000 0.992 139 D CA 1.551 55.647 54.000 0.160 0.000 0.833 139 D CB -0.434 40.442 40.800 0.127 0.000 0.954 139 D HN 0.677 nan 8.370 nan 0.000 0.455 140 H N 0.120 119.282 119.070 0.153 0.000 2.428 140 H HA -0.030 4.526 4.556 -0.001 0.000 0.296 140 H C 2.089 177.547 175.328 0.218 0.000 1.062 140 H CA 0.809 56.952 56.048 0.158 0.000 1.350 140 H CB -0.065 29.783 29.762 0.143 0.000 1.403 140 H HN 0.235 nan 8.280 nan 0.000 0.533 141 L N 0.221 121.529 121.223 0.141 0.000 2.109 141 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 141 L C 2.941 179.977 176.870 0.276 0.000 1.086 141 L CA 0.874 55.842 54.840 0.213 0.000 0.760 141 L CB -0.243 41.954 42.059 0.230 0.000 0.910 141 L HN 0.192 nan 8.230 nan 0.000 0.437 142 R N -0.201 120.441 120.500 0.237 0.000 2.115 142 R HA -0.117 4.223 4.340 -0.001 0.000 0.226 142 R C 1.779 178.165 176.300 0.143 0.000 1.100 142 R CA 1.070 57.298 56.100 0.214 0.000 0.980 142 R CB -0.256 30.145 30.300 0.168 0.000 0.875 142 R HN 0.334 nan 8.270 nan 0.000 0.445 143 D N 0.292 120.740 120.400 0.081 0.000 2.078 143 D HA -0.123 4.517 4.640 -0.001 0.000 0.193 143 D C 2.029 178.333 176.300 0.006 0.000 0.990 143 D CA 1.194 55.216 54.000 0.037 0.000 0.827 143 D CB -0.280 40.535 40.800 0.025 0.000 0.975 143 D HN -0.050 nan 8.370 nan 0.000 0.451 144 V N 0.461 120.336 119.914 -0.065 0.000 2.237 144 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 144 V C 2.291 178.334 176.094 -0.084 0.000 1.046 144 V CA 1.473 63.700 62.300 -0.121 0.000 1.007 144 V CB -0.665 31.010 31.823 -0.247 0.000 0.638 144 V HN 0.064 nan 8.190 nan 0.000 0.445 145 F N 1.020 120.998 119.950 0.046 0.000 2.128 145 F HA 0.057 4.584 4.527 -0.000 0.000 0.295 145 F C 2.377 178.231 175.800 0.089 0.000 1.100 145 F CA 1.651 59.704 58.000 0.089 0.000 1.260 145 F CB -1.136 37.908 39.000 0.073 0.000 1.009 145 F HN 0.185 nan 8.300 nan 0.000 0.476 146 G N -0.340 108.620 108.800 0.268 0.000 2.425 146 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.213 146 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.213 146 G C 1.666 176.637 174.900 0.118 0.000 1.201 146 G CA 0.331 45.539 45.100 0.180 0.000 0.799 146 G HN 0.161 nan 8.290 nan 0.000 0.534 147 K N 0.514 120.965 120.400 0.086 0.000 1.984 147 K HA 0.080 4.400 4.320 -0.001 0.000 0.209 147 K C 2.967 179.581 176.600 0.022 0.000 1.046 147 K CA 1.057 57.372 56.287 0.047 0.000 0.934 147 K CB -0.274 32.246 32.500 0.033 0.000 0.717 147 K HN 0.238 nan 8.250 nan 0.000 0.438 148 A N 1.526 124.347 122.820 0.003 0.000 1.825 148 A HA -0.139 4.180 4.320 -0.001 0.000 0.214 148 A C 2.176 179.751 177.584 -0.014 0.000 1.206 148 A CA 1.587 53.597 52.037 -0.044 0.000 0.609 148 A CB -0.609 18.351 19.000 -0.068 0.000 0.851 148 A HN 0.186 nan 8.150 nan 0.000 0.445 149 M N -1.294 118.343 119.600 0.061 0.000 2.374 149 M HA 0.069 4.549 4.480 -0.001 0.000 0.264 149 M C 1.439 177.891 176.300 0.254 0.000 1.067 149 M CA 1.043 56.469 55.300 0.209 0.000 1.103 149 M CB -0.222 32.484 32.600 0.177 0.000 1.402 149 M HN 0.759 nan 8.290 nan 0.000 0.444 150 G N 1.558 110.463 108.800 0.175 0.000 2.147 150 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.244 150 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.244 150 G C -0.033 174.966 174.900 0.165 0.000 1.005 150 G CA -0.198 45.001 45.100 0.164 0.000 0.713 150 G HN 0.381 nan 8.290 nan 0.000 0.515 151 L N 0.917 122.257 121.223 0.195 0.000 2.399 151 L HA 0.640 4.980 4.340 -0.001 0.000 0.265 151 L C 1.401 178.373 176.870 0.169 0.000 1.089 151 L CA -0.256 54.698 54.840 0.190 0.000 0.802 151 L CB 1.474 43.686 42.059 0.255 0.000 1.180 151 L HN 0.414 nan 8.230 nan 0.000 0.454 152 S N -0.996 114.784 115.700 0.134 0.000 2.681 152 S HA 0.163 4.633 4.470 -0.001 0.000 0.270 152 S C 0.446 175.128 174.600 0.136 0.000 1.209 152 S CA -0.775 57.499 58.200 0.123 0.000 0.988 152 S CB 1.267 64.526 63.200 0.099 0.000 1.006 152 S HN 0.569 nan 8.310 nan 0.000 0.558 153 D N 0.365 120.862 120.400 0.162 0.000 2.117 153 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 153 D C 1.906 178.329 176.300 0.205 0.000 0.987 153 D CA 1.519 55.678 54.000 0.265 0.000 0.829 153 D CB -0.458 40.504 40.800 0.269 0.000 0.961 153 D HN 0.785 nan 8.370 nan 0.000 0.460 154 Q N 0.564 120.456 119.800 0.154 0.000 2.096 154 Q HA -0.182 4.158 4.340 -0.001 0.000 0.204 154 Q C 1.269 177.349 176.000 0.134 0.000 0.982 154 Q CA 1.561 57.458 55.803 0.156 0.000 0.850 154 Q CB 0.147 28.971 28.738 0.144 0.000 0.901 154 Q HN 0.136 nan 8.270 nan 0.000 0.422 155 D N 0.412 120.858 120.400 0.077 0.000 2.117 155 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 155 D C 1.949 178.182 176.300 -0.113 0.000 0.987 155 D CA 1.154 55.162 54.000 0.014 0.000 0.829 155 D CB -0.223 40.602 40.800 0.042 0.000 0.961 155 D HN 0.395 nan 8.370 nan 0.000 0.460 156 I N 0.665 121.115 120.570 -0.201 0.000 2.127 156 I HA -0.256 3.913 4.170 -0.001 0.000 0.241 156 I C 2.458 178.311 176.117 -0.440 0.000 1.075 156 I CA 0.821 61.782 61.300 -0.565 0.000 1.334 156 I CB -0.313 37.361 38.000 -0.544 0.000 1.040 156 I HN -0.096 nan 8.210 nan 0.000 0.405 157 V N 1.046 120.834 119.914 -0.210 0.000 2.295 157 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 157 V C 2.734 178.991 176.094 0.272 0.000 1.049 157 V CA 1.974 64.287 62.300 0.022 0.000 1.024 157 V CB -1.206 30.699 31.823 0.136 0.000 0.648 157 V HN 0.492 nan 8.190 nan 0.000 0.447 158 A N 0.007 122.990 122.820 0.272 0.000 1.883 158 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 158 A C 2.235 180.027 177.584 0.347 0.000 1.186 158 A CA 1.957 54.166 52.037 0.288 0.000 0.624 158 A CB -0.658 18.432 19.000 0.149 0.000 0.822 158 A HN 0.499 nan 8.150 nan 0.000 0.444 159 L N -0.304 120.937 121.223 0.029 0.000 2.131 159 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 159 L C 2.732 179.425 176.870 -0.296 0.000 1.092 159 L CA 1.305 56.075 54.840 -0.117 0.000 0.759 159 L CB -0.371 41.496 42.059 -0.319 0.000 0.903 159 L HN 0.319 nan 8.230 nan 0.000 0.435 160 S N 0.088 115.554 115.700 -0.390 0.000 2.419 160 S HA -0.111 4.359 4.470 -0.001 0.000 0.233 160 S C 1.989 175.944 174.600 -1.076 0.000 1.016 160 S CA 1.057 58.848 58.200 -0.682 0.000 0.974 160 S CB -0.455 62.502 63.200 -0.406 0.000 0.786 160 S HN 0.620 nan 8.310 nan 0.000 0.492 161 G N 1.091 109.498 108.800 -0.655 0.000 2.564 161 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.216 161 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.216 161 G C 1.265 175.693 174.900 -0.787 0.000 1.124 161 G CA 0.702 45.222 45.100 -0.966 0.000 0.764 161 G HN 0.558 nan 8.290 nan 0.000 0.550 162 G N -0.315 108.132 108.800 -0.589 0.000 2.498 162 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.219 162 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.219 162 G C 1.250 175.793 174.900 -0.594 0.000 1.119 162 G CA 0.573 45.413 45.100 -0.433 0.000 0.766 162 G HN 0.673 nan 8.290 nan 0.000 0.552 163 H N -0.722 117.756 119.070 -0.988 0.000 2.563 163 H HA 0.037 4.593 4.556 -0.001 0.000 0.272 163 H C 2.507 177.419 175.328 -0.694 0.000 1.005 163 H CA 0.558 55.869 56.048 -1.229 0.000 1.171 163 H CB 0.350 28.900 29.762 -2.020 0.000 1.351 163 H HN 0.313 nan 8.280 nan 0.000 0.602 164 T N 0.695 114.949 114.554 -0.500 0.000 3.007 164 T HA -0.041 4.309 4.350 -0.001 0.000 0.270 164 T C 0.725 175.346 174.700 -0.132 0.000 1.107 164 T CA 0.451 62.369 62.100 -0.303 0.000 1.118 164 T CB -0.299 68.270 68.868 -0.497 0.000 0.889 164 T HN 0.405 nan 8.240 nan 0.000 0.506 165 I N -2.582 117.928 120.570 -0.099 0.000 2.689 165 I HA 0.788 4.957 4.170 -0.001 0.000 0.299 165 I C 0.283 176.487 176.117 0.144 0.000 1.059 165 I CA -0.662 60.670 61.300 0.053 0.000 1.055 165 I CB 1.996 40.055 38.000 0.098 0.000 1.243 165 I HN 0.210 nan 8.210 nan 0.000 0.425 166 G N 2.912 111.835 108.800 0.205 0.000 2.610 166 G HA2 0.454 4.414 3.960 -0.001 0.000 0.304 166 G HA3 0.454 4.414 3.960 -0.001 0.000 0.304 166 G C -0.998 174.128 174.900 0.375 0.000 1.309 166 G CA -0.161 45.114 45.100 0.292 0.000 0.906 166 G HN 1.938 nan 8.290 nan 0.000 0.521 167 A N -1.378 121.641 122.820 0.333 0.000 2.610 167 A HA 1.082 5.401 4.320 -0.001 0.000 0.291 167 A C 0.045 177.492 177.584 -0.229 0.000 1.086 167 A CA 0.486 52.481 52.037 -0.069 0.000 0.677 167 A CB 0.846 19.714 19.000 -0.220 0.000 1.278 167 A HN 2.683 nan 8.150 nan 0.000 0.414 168 A N 0.162 122.654 122.820 -0.547 0.000 2.295 168 A HA 0.761 5.081 4.320 -0.001 0.000 0.318 168 A C -0.740 176.528 177.584 -0.525 0.000 1.134 168 A CA -0.278 51.570 52.037 -0.315 0.000 0.827 168 A CB 0.195 19.032 19.000 -0.272 0.000 1.136 168 A HN 0.971 nan 8.150 nan 0.000 0.493 169 H N 0.368 119.467 119.070 0.047 0.000 2.689 169 H HA 0.349 4.904 4.556 -0.000 0.000 0.346 169 H C 0.702 176.060 175.328 0.050 0.000 1.037 169 H CA -0.612 55.458 56.048 0.037 0.000 1.234 169 H CB 1.813 31.600 29.762 0.042 0.000 1.572 169 H HN 0.800 nan 8.280 nan 0.000 0.524 170 K N 2.187 122.646 120.400 0.098 0.000 2.089 170 K HA -0.199 4.120 4.320 -0.001 0.000 0.210 170 K C 1.663 178.303 176.600 0.066 0.000 1.048 170 K CA 1.890 58.209 56.287 0.053 0.000 0.926 170 K CB 0.260 32.766 32.500 0.011 0.000 0.714 170 K HN 0.783 nan 8.250 nan 0.000 0.448 171 E N 0.417 120.667 120.200 0.085 0.000 2.478 171 E HA -0.172 4.178 4.350 -0.001 0.000 0.198 171 E C 1.239 177.887 176.600 0.080 0.000 1.046 171 E CA 0.839 57.278 56.400 0.066 0.000 0.870 171 E CB 0.130 29.861 29.700 0.053 0.000 0.818 171 E HN 0.392 nan 8.360 nan 0.000 0.527 172 R N 0.348 120.921 120.500 0.121 0.000 2.167 172 R HA 0.111 4.451 4.340 -0.001 0.000 0.195 172 R C 2.221 178.619 176.300 0.164 0.000 1.027 172 R CA 1.099 57.277 56.100 0.131 0.000 1.114 172 R CB 0.182 30.568 30.300 0.144 0.000 1.075 172 R HN 0.257 nan 8.270 nan 0.000 0.538 173 S N -1.509 114.318 115.700 0.211 0.000 2.559 173 S HA 0.262 4.732 4.470 -0.001 0.000 0.226 173 S C 1.302 176.036 174.600 0.223 0.000 1.030 173 S CA 0.386 58.756 58.200 0.283 0.000 0.956 173 S CB 1.528 64.976 63.200 0.412 0.000 0.900 173 S HN 0.477 nan 8.310 nan 0.000 0.510 174 G N 0.534 109.387 108.800 0.088 0.000 2.213 174 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.236 174 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.236 174 G C -0.079 174.673 174.900 -0.247 0.000 0.991 174 G CA 0.140 45.168 45.100 -0.121 0.000 0.629 174 G HN 0.488 nan 8.290 nan 0.000 0.517 175 F N 0.607 120.550 119.950 -0.010 0.000 2.461 175 F HA 0.816 5.343 4.527 -0.001 0.000 0.332 175 F C 0.637 176.365 175.800 -0.120 0.000 1.073 175 F CA -0.334 57.625 58.000 -0.068 0.000 1.017 175 F CB 1.371 40.324 39.000 -0.079 0.000 1.301 175 F HN 0.164 nan 8.300 nan 0.000 0.492 176 E N -0.446 119.762 120.200 0.014 0.000 2.407 176 E HA 0.528 4.878 4.350 -0.001 0.000 0.279 176 E C -0.899 175.551 176.600 -0.250 0.000 1.012 176 E CA -0.533 55.783 56.400 -0.139 0.000 0.800 176 E CB 2.255 31.897 29.700 -0.096 0.000 1.276 176 E HN 0.951 nan 8.360 nan 0.000 0.452 177 G N 2.313 110.924 108.800 -0.315 0.000 2.690 177 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.686 177 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.686 177 G C -2.960 171.655 174.900 -0.475 0.000 1.277 177 G CA -0.426 44.484 45.100 -0.318 0.000 0.799 177 G HN 0.420 nan 8.290 nan 0.000 0.613 178 P HA 0.260 nan 4.420 nan 0.000 0.278 178 P C 0.526 177.656 177.300 -0.283 0.000 1.258 178 P CA -0.543 62.405 63.100 -0.253 0.000 0.811 178 P CB 0.864 32.535 31.700 -0.049 0.000 1.063 179 W N -0.163 121.098 121.300 -0.065 0.000 2.640 179 W HA 0.001 4.660 4.660 -0.001 0.000 0.268 179 W C 1.027 177.524 176.519 -0.037 0.000 1.263 179 W CA 0.737 58.056 57.345 -0.043 0.000 1.344 179 W CB -0.122 29.351 29.460 0.021 0.000 1.093 179 W HN 0.342 nan 8.180 nan 0.000 0.603 180 T N -3.471 111.195 114.554 0.187 0.000 2.907 180 T HA 0.266 4.616 4.350 -0.001 0.000 0.290 180 T C 0.926 175.653 174.700 0.046 0.000 1.066 180 T CA -0.199 61.955 62.100 0.090 0.000 1.012 180 T CB 1.856 70.772 68.868 0.079 0.000 1.184 180 T HN -0.106 nan 8.240 nan 0.000 0.522 181 S N 0.179 115.895 115.700 0.027 0.000 2.607 181 S HA 0.048 4.517 4.470 -0.001 0.000 0.224 181 S C 0.412 175.026 174.600 0.022 0.000 0.969 181 S CA -0.062 58.147 58.200 0.015 0.000 0.927 181 S CB -0.920 62.285 63.200 0.008 0.000 0.772 181 S HN 0.911 nan 8.310 nan 0.000 0.533 182 N N -0.162 118.559 118.700 0.035 0.000 2.722 182 N HA 0.281 5.020 4.740 -0.001 0.000 0.242 182 N C -2.570 172.972 175.510 0.054 0.000 1.398 182 N CA -1.843 51.231 53.050 0.040 0.000 0.755 182 N CB 0.757 39.267 38.487 0.038 0.000 1.268 182 N HN 0.022 nan 8.380 nan 0.000 0.522 183 P HA -0.056 nan 4.420 nan 0.000 0.236 183 P C 0.194 177.545 177.300 0.086 0.000 1.172 183 P CA 0.410 63.563 63.100 0.090 0.000 0.759 183 P CB 0.472 32.228 31.700 0.093 0.000 0.843 184 L N -1.031 120.233 121.223 0.070 0.000 2.906 184 L HA 0.282 4.621 4.340 -0.001 0.000 0.255 184 L C 0.474 177.392 176.870 0.079 0.000 1.166 184 L CA 0.006 54.887 54.840 0.068 0.000 0.977 184 L CB 0.275 42.362 42.059 0.048 0.000 1.313 184 L HN -0.158 nan 8.230 nan 0.000 0.549 185 I N -0.393 120.229 120.570 0.086 0.000 2.389 185 I HA 0.205 4.374 4.170 -0.001 0.000 0.288 185 I C -0.573 175.631 176.117 0.145 0.000 0.999 185 I CA -0.677 60.690 61.300 0.112 0.000 1.129 185 I CB 1.315 39.368 38.000 0.089 0.000 1.288 185 I HN -0.087 nan 8.210 nan 0.000 0.444 186 F N 7.876 127.851 119.950 0.042 0.000 2.413 186 F HA 0.334 4.861 4.527 -0.000 0.000 0.359 186 F C 0.149 176.083 175.800 0.223 0.000 1.122 186 F CA 0.188 58.216 58.000 0.047 0.000 1.160 186 F CB 0.111 39.051 39.000 -0.099 0.000 1.146 186 F HN 0.616 nan 8.300 nan 0.000 0.514 187 D N 2.806 123.276 120.400 0.117 0.000 2.921 187 D HA 0.111 4.750 4.640 -0.001 0.000 0.329 187 D C -0.301 176.166 176.300 0.279 0.000 1.293 187 D CA -0.592 53.611 54.000 0.338 0.000 0.964 187 D CB 0.051 40.964 40.800 0.187 0.000 1.435 187 D HN 0.281 nan 8.370 nan 0.000 0.548 188 N N -0.564 118.271 118.700 0.225 0.000 2.322 188 N HA 0.007 4.746 4.740 -0.001 0.000 0.194 188 N C 0.497 176.024 175.510 0.028 0.000 1.126 188 N CA 0.016 53.124 53.050 0.096 0.000 0.845 188 N CB 0.002 38.595 38.487 0.176 0.000 0.976 188 N HN 0.210 nan 8.380 nan 0.000 0.475 189 S N 0.518 116.218 115.700 -0.000 0.000 2.387 189 S HA -0.213 4.256 4.470 -0.001 0.000 0.230 189 S C 1.321 175.886 174.600 -0.059 0.000 1.035 189 S CA 1.081 59.274 58.200 -0.012 0.000 1.014 189 S CB -0.663 62.537 63.200 -0.000 0.000 0.836 189 S HN 0.642 nan 8.310 nan 0.000 0.466 190 Y N 1.525 121.632 120.300 -0.322 0.000 2.151 190 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 190 Y C 1.644 177.286 175.900 -0.431 0.000 1.166 190 Y CA 1.608 59.441 58.100 -0.444 0.000 1.163 190 Y CB -0.533 37.477 38.460 -0.750 0.000 0.974 190 Y HN 0.229 nan 8.280 nan 0.000 0.511 191 F N 0.148 119.978 119.950 -0.201 0.000 2.206 191 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 191 F C 2.737 178.419 175.800 -0.196 0.000 1.090 191 F CA 1.680 59.526 58.000 -0.255 0.000 1.323 191 F CB -1.325 37.602 39.000 -0.122 0.000 1.028 191 F HN 0.143 nan 8.300 nan 0.000 0.492 192 T N -2.467 112.104 114.554 0.030 0.000 2.821 192 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 192 T C 1.707 176.378 174.700 -0.049 0.000 1.046 192 T CA 1.168 63.268 62.100 -0.000 0.000 1.139 192 T CB -0.301 68.574 68.868 0.011 0.000 0.871 192 T HN 0.152 nan 8.240 nan 0.000 0.454 193 E N 0.998 121.143 120.200 -0.091 0.000 2.106 193 E HA 0.017 4.367 4.350 -0.001 0.000 0.192 193 E C 2.154 178.679 176.600 -0.125 0.000 0.984 193 E CA 0.620 56.964 56.400 -0.094 0.000 0.806 193 E CB -0.362 29.287 29.700 -0.086 0.000 0.750 193 E HN 0.375 nan 8.360 nan 0.000 0.458 194 L N 0.637 121.731 121.223 -0.215 0.000 2.056 194 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 194 L C 2.419 179.230 176.870 -0.099 0.000 1.078 194 L CA 1.144 55.863 54.840 -0.202 0.000 0.749 194 L CB -0.564 41.296 42.059 -0.331 0.000 0.901 194 L HN 0.092 nan 8.230 nan 0.000 0.433 195 L N -1.001 120.179 121.223 -0.071 0.000 2.093 195 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 195 L C 1.935 178.787 176.870 -0.031 0.000 1.085 195 L CA 1.628 56.446 54.840 -0.036 0.000 0.755 195 L CB -0.929 41.117 42.059 -0.020 0.000 0.904 195 L HN 0.428 nan 8.230 nan 0.000 0.435 196 T N -2.128 112.405 114.554 -0.035 0.000 3.317 196 T HA 0.371 4.720 4.350 -0.001 0.000 0.250 196 T C 0.920 175.603 174.700 -0.027 0.000 1.106 196 T CA 0.198 62.282 62.100 -0.027 0.000 0.986 196 T CB -0.551 68.302 68.868 -0.024 0.000 1.010 196 T HN 0.497 nan 8.240 nan 0.000 0.560 197 G N 1.098 109.880 108.800 -0.031 0.000 2.846 197 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.660 197 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.660 197 G C -0.513 174.370 174.900 -0.030 0.000 1.464 197 G CA -0.409 44.675 45.100 -0.026 0.000 0.891 197 G HN 0.763 nan 8.290 nan 0.000 0.552 198 E N 0.135 120.320 120.200 -0.024 0.000 2.392 198 E HA 0.541 4.891 4.350 -0.001 0.000 0.259 198 E C 0.766 177.351 176.600 -0.026 0.000 1.108 198 E CA 0.298 56.683 56.400 -0.026 0.000 0.916 198 E CB 0.301 29.990 29.700 -0.018 0.000 0.989 198 E HN 0.749 nan 8.360 nan 0.000 0.432 199 K N 1.610 121.992 120.400 -0.031 0.000 2.571 199 K HA 0.333 4.653 4.320 -0.001 0.000 0.289 199 K C -1.501 175.078 176.600 -0.035 0.000 1.028 199 K CA -1.014 55.255 56.287 -0.029 0.000 0.895 199 K CB 0.629 33.113 32.500 -0.027 0.000 1.534 199 K HN 0.195 nan 8.250 nan 0.000 0.421 200 D N -0.021 120.360 120.400 -0.031 0.000 2.425 200 D HA 0.321 4.960 4.640 -0.001 0.000 0.247 200 D C 1.138 177.413 176.300 -0.041 0.000 1.147 200 D CA 2.113 56.093 54.000 -0.034 0.000 0.879 200 D CB 0.918 41.701 40.800 -0.027 0.000 1.179 200 D HN 0.829 nan 8.370 nan 0.000 0.456 201 G N 1.767 110.536 108.800 -0.052 0.000 2.299 201 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.237 201 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.237 201 G C 0.182 175.030 174.900 -0.087 0.000 1.027 201 G CA -0.059 45.003 45.100 -0.062 0.000 0.619 201 G HN 0.457 nan 8.290 nan 0.000 0.513 202 L N 0.628 121.799 121.223 -0.086 0.000 2.331 202 L HA 0.801 5.141 4.340 -0.001 0.000 0.275 202 L C 0.177 176.953 176.870 -0.156 0.000 1.022 202 L CA -1.156 53.615 54.840 -0.114 0.000 0.812 202 L CB 1.711 43.729 42.059 -0.068 0.000 1.257 202 L HN 0.217 nan 8.230 nan 0.000 0.435 203 L N 2.275 123.332 121.223 -0.276 0.000 2.334 203 L HA 0.448 4.788 4.340 -0.001 0.000 0.275 203 L C -0.802 175.904 176.870 -0.273 0.000 1.036 203 L CA 0.264 54.895 54.840 -0.348 0.000 0.807 203 L CB 1.407 43.086 42.059 -0.634 0.000 1.231 203 L HN 0.567 nan 8.230 nan 0.000 0.438 204 Q N 5.098 124.818 119.800 -0.134 0.000 2.275 204 Q HA 0.443 4.783 4.340 -0.001 0.000 0.258 204 Q C -1.503 174.500 176.000 0.006 0.000 0.960 204 Q CA -0.533 55.273 55.803 0.006 0.000 0.801 204 Q CB 2.125 30.867 28.738 0.007 0.000 1.302 204 Q HN 0.627 nan 8.270 nan 0.000 0.433 205 L N 2.743 123.990 121.223 0.040 0.000 2.421 205 L HA 0.305 4.645 4.340 -0.001 0.000 0.263 205 L C -1.544 175.352 176.870 0.043 0.000 1.122 205 L CA -1.853 52.957 54.840 -0.050 0.000 0.804 205 L CB 0.340 42.315 42.059 -0.141 0.000 1.150 205 L HN 0.348 nan 8.230 nan 0.000 0.457 206 P HA -0.170 nan 4.420 nan 0.000 0.216 206 P C 1.569 178.931 177.300 0.103 0.000 1.150 206 P CA 1.437 64.592 63.100 0.092 0.000 0.837 206 P CB 0.162 31.930 31.700 0.113 0.000 0.786 207 S N -1.165 114.600 115.700 0.109 0.000 2.382 207 S HA -0.188 4.282 4.470 -0.001 0.000 0.228 207 S C 1.691 176.369 174.600 0.129 0.000 1.027 207 S CA 1.461 59.747 58.200 0.144 0.000 0.991 207 S CB -1.277 62.029 63.200 0.176 0.000 0.823 207 S HN 0.099 nan 8.310 nan 0.000 0.469 208 D N 2.008 122.493 120.400 0.142 0.000 2.084 208 D HA -0.016 4.624 4.640 -0.001 0.000 0.196 208 D C 2.009 178.363 176.300 0.091 0.000 0.985 208 D CA 1.169 55.269 54.000 0.168 0.000 0.826 208 D CB -0.277 40.660 40.800 0.229 0.000 0.978 208 D HN 0.476 nan 8.370 nan 0.000 0.456 209 K N 0.877 121.323 120.400 0.076 0.000 2.152 209 K HA -0.070 4.250 4.320 -0.001 0.000 0.206 209 K C 2.082 178.734 176.600 0.086 0.000 1.048 209 K CA 0.946 57.269 56.287 0.059 0.000 0.933 209 K CB -0.090 32.443 32.500 0.055 0.000 0.721 209 K HN 0.016 nan 8.250 nan 0.000 0.447 210 A N 1.478 124.367 122.820 0.115 0.000 2.032 210 A HA -0.156 4.163 4.320 -0.001 0.000 0.221 210 A C 2.028 179.748 177.584 0.227 0.000 1.165 210 A CA 1.275 53.410 52.037 0.164 0.000 0.645 210 A CB -0.623 18.492 19.000 0.192 0.000 0.807 210 A HN 0.194 nan 8.150 nan 0.000 0.453 211 L N -0.775 120.545 121.223 0.162 0.000 2.141 211 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 211 L C 2.190 179.180 176.870 0.200 0.000 1.094 211 L CA 0.334 55.288 54.840 0.189 0.000 0.763 211 L CB -0.468 41.620 42.059 0.047 0.000 0.908 211 L HN 0.281 nan 8.230 nan 0.000 0.437 212 L N -0.229 121.065 121.223 0.119 0.000 2.109 212 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 212 L C 2.435 179.351 176.870 0.077 0.000 1.086 212 L CA 2.183 57.070 54.840 0.078 0.000 0.760 212 L CB -1.709 40.374 42.059 0.040 0.000 0.910 212 L HN 0.431 nan 8.230 nan 0.000 0.437 213 T N -3.985 110.622 114.554 0.089 0.000 3.235 213 T HA 0.093 4.443 4.350 -0.001 0.000 0.251 213 T C 0.223 174.959 174.700 0.061 0.000 1.060 213 T CA -0.429 61.710 62.100 0.066 0.000 0.949 213 T CB -0.240 68.665 68.868 0.061 0.000 1.020 213 T HN 0.119 nan 8.240 nan 0.000 0.564 214 D N 0.505 120.955 120.400 0.083 0.000 2.256 214 D HA 0.434 5.073 4.640 -0.001 0.000 0.246 214 D C 1.385 177.660 176.300 -0.041 0.000 1.042 214 D CA -0.371 53.629 54.000 -0.001 0.000 0.841 214 D CB 1.990 42.775 40.800 -0.026 0.000 1.223 214 D HN 0.073 nan 8.370 nan 0.000 0.470 215 S N 1.530 117.174 115.700 -0.094 0.000 2.399 215 S HA -0.145 4.324 4.470 -0.001 0.000 0.231 215 S C 1.587 176.134 174.600 -0.089 0.000 1.022 215 S CA 0.958 59.111 58.200 -0.077 0.000 0.983 215 S CB -0.216 62.938 63.200 -0.077 0.000 0.803 215 S HN 0.371 nan 8.310 nan 0.000 0.480 216 V N 0.256 120.066 119.914 -0.172 0.000 2.575 216 V HA 0.105 4.225 4.120 -0.001 0.000 0.242 216 V C 2.213 178.317 176.094 0.016 0.000 1.045 216 V CA 0.851 63.071 62.300 -0.133 0.000 1.065 216 V CB -0.925 30.759 31.823 -0.233 0.000 0.717 216 V HN 0.328 nan 8.190 nan 0.000 0.467 217 F N 1.226 121.166 119.950 -0.017 0.000 2.075 217 F HA -0.092 4.435 4.527 -0.001 0.000 0.297 217 F C 2.597 178.372 175.800 -0.041 0.000 1.113 217 F CA 1.616 59.606 58.000 -0.017 0.000 1.218 217 F CB -1.163 37.846 39.000 0.014 0.000 0.984 217 F HN 0.081 nan 8.300 nan 0.000 0.472 218 R N 0.857 121.457 120.500 0.166 0.000 2.136 218 R HA -0.193 4.147 4.340 -0.001 0.000 0.242 218 R C -0.798 175.493 176.300 -0.015 0.000 1.131 218 R CA 2.093 58.230 56.100 0.062 0.000 0.937 218 R CB -1.937 28.385 30.300 0.037 0.000 0.863 218 R HN 0.123 nan 8.270 nan 0.000 0.435 219 P HA -0.126 nan 4.420 nan 0.000 0.218 219 P C 0.998 178.191 177.300 -0.177 0.000 1.148 219 P CA 1.318 64.367 63.100 -0.085 0.000 0.822 219 P CB -0.041 31.620 31.700 -0.065 0.000 0.784 220 L N -1.623 119.479 121.223 -0.201 0.000 2.072 220 L HA -0.112 4.227 4.340 -0.001 0.000 0.205 220 L C 2.322 178.782 176.870 -0.683 0.000 1.079 220 L CA 1.088 55.648 54.840 -0.467 0.000 0.752 220 L CB -1.004 40.878 42.059 -0.294 0.000 0.906 220 L HN -0.150 nan 8.230 nan 0.000 0.436 221 V N 0.067 119.785 119.914 -0.326 0.000 2.392 221 V HA -0.278 3.842 4.120 -0.001 0.000 0.249 221 V C 2.325 178.268 176.094 -0.253 0.000 1.059 221 V CA 1.830 63.985 62.300 -0.240 0.000 1.051 221 V CB -0.489 31.353 31.823 0.031 0.000 0.658 221 V HN 0.485 nan 8.190 nan 0.000 0.455 222 E N -0.208 119.873 120.200 -0.198 0.000 2.152 222 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 222 E C 2.244 178.732 176.600 -0.188 0.000 0.983 222 E CA 0.898 57.212 56.400 -0.142 0.000 0.818 222 E CB -0.114 29.527 29.700 -0.098 0.000 0.758 222 E HN 0.534 nan 8.360 nan 0.000 0.467 223 K N 0.499 120.708 120.400 -0.318 0.000 2.026 223 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 223 K C 1.777 178.255 176.600 -0.204 0.000 1.048 223 K CA 1.276 57.379 56.287 -0.305 0.000 0.929 223 K CB -0.031 32.184 32.500 -0.476 0.000 0.713 223 K HN 0.092 nan 8.250 nan 0.000 0.439 224 Y N 0.061 120.176 120.300 -0.308 0.000 2.373 224 Y HA 0.053 4.602 4.550 -0.001 0.000 0.293 224 Y C 2.226 177.983 175.900 -0.238 0.000 1.129 224 Y CA 0.494 58.357 58.100 -0.395 0.000 1.226 224 Y CB -0.752 37.026 38.460 -1.137 0.000 1.000 224 Y HN 0.161 nan 8.280 nan 0.000 0.549 225 A N -0.433 122.355 122.820 -0.054 0.000 2.067 225 A HA 0.180 4.499 4.320 -0.001 0.000 0.217 225 A C 2.340 179.934 177.584 0.017 0.000 1.156 225 A CA 1.228 53.287 52.037 0.036 0.000 0.683 225 A CB -0.689 18.332 19.000 0.036 0.000 0.808 225 A HN 0.322 nan 8.150 nan 0.000 0.455 226 A N -1.368 121.449 122.820 -0.006 0.000 1.956 226 A HA 0.188 4.508 4.320 -0.001 0.000 0.212 226 A C 0.648 178.240 177.584 0.014 0.000 1.188 226 A CA 1.014 53.049 52.037 -0.003 0.000 0.675 226 A CB 0.182 19.169 19.000 -0.021 0.000 0.845 226 A HN 0.309 nan 8.150 nan 0.000 0.455 227 D N -0.975 119.449 120.400 0.040 0.000 2.402 227 D HA 0.205 4.845 4.640 -0.001 0.000 0.252 227 D C 0.401 176.751 176.300 0.084 0.000 1.294 227 D CA -0.339 53.690 54.000 0.048 0.000 0.948 227 D CB 1.255 42.087 40.800 0.053 0.000 1.202 227 D HN 0.330 nan 8.370 nan 0.000 0.561 228 E N 2.300 122.511 120.200 0.017 0.000 2.150 228 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 228 E C 0.497 176.988 176.600 -0.181 0.000 0.985 228 E CA 0.923 57.297 56.400 -0.043 0.000 0.814 228 E CB 0.433 30.021 29.700 -0.188 0.000 0.752 228 E HN 0.404 nan 8.360 nan 0.000 0.466 229 D N 0.001 120.327 120.400 -0.123 0.000 2.117 229 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 229 D C 2.027 178.361 176.300 0.057 0.000 0.987 229 D CA 0.971 54.928 54.000 -0.072 0.000 0.829 229 D CB -0.154 40.635 40.800 -0.019 0.000 0.961 229 D HN 0.104 nan 8.370 nan 0.000 0.460 230 V N 1.351 121.330 119.914 0.110 0.000 2.343 230 V HA -0.234 3.885 4.120 -0.001 0.000 0.247 230 V C 2.199 178.435 176.094 0.236 0.000 1.051 230 V CA 1.221 63.632 62.300 0.184 0.000 1.036 230 V CB -0.588 31.365 31.823 0.218 0.000 0.654 230 V HN 0.091 nan 8.190 nan 0.000 0.451 231 F N 0.861 120.851 119.950 0.067 0.000 2.065 231 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 231 F C 2.123 178.015 175.800 0.153 0.000 1.112 231 F CA 1.490 59.396 58.000 -0.156 0.000 1.212 231 F CB -0.853 38.115 39.000 -0.052 0.000 0.975 231 F HN 0.147 nan 8.300 nan 0.000 0.476 232 F N 0.973 120.716 119.950 -0.346 0.000 2.069 232 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 232 F C 2.765 178.466 175.800 -0.165 0.000 1.113 232 F CA 1.157 58.941 58.000 -0.360 0.000 1.214 232 F CB -1.777 37.121 39.000 -0.171 0.000 0.978 232 F HN 0.124 nan 8.300 nan 0.000 0.474 233 A N -0.075 122.823 122.820 0.129 0.000 1.877 233 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 233 A C 2.001 179.617 177.584 0.054 0.000 1.186 233 A CA 2.102 54.185 52.037 0.077 0.000 0.620 233 A CB -0.944 18.107 19.000 0.086 0.000 0.822 233 A HN 0.296 nan 8.150 nan 0.000 0.443 234 D N -2.075 118.366 120.400 0.069 0.000 2.144 234 D HA -0.117 4.522 4.640 -0.001 0.000 0.200 234 D C 1.641 177.954 176.300 0.022 0.000 0.978 234 D CA 1.324 55.366 54.000 0.071 0.000 0.833 234 D CB -0.349 40.537 40.800 0.144 0.000 0.961 234 D HN 0.626 nan 8.370 nan 0.000 0.470 235 Y N 1.219 121.438 120.300 -0.135 0.000 2.200 235 Y HA -0.090 4.459 4.550 -0.001 0.000 0.290 235 Y C 2.195 178.050 175.900 -0.075 0.000 1.137 235 Y CA 1.549 59.573 58.100 -0.126 0.000 1.163 235 Y CB -0.284 37.974 38.460 -0.336 0.000 0.988 235 Y HN -0.055 nan 8.280 nan 0.000 0.518 236 A N 0.478 123.276 122.820 -0.036 0.000 1.865 236 A HA -0.290 4.029 4.320 -0.001 0.000 0.217 236 A C 2.240 179.770 177.584 -0.090 0.000 1.191 236 A CA 2.025 54.011 52.037 -0.084 0.000 0.623 236 A CB -1.110 17.852 19.000 -0.063 0.000 0.826 236 A HN 0.653 nan 8.150 nan 0.000 0.444 237 E N -0.197 119.975 120.200 -0.046 0.000 2.130 237 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 237 E C 2.006 178.585 176.600 -0.035 0.000 0.998 237 E CA 1.243 57.635 56.400 -0.014 0.000 0.806 237 E CB -0.243 29.467 29.700 0.017 0.000 0.738 237 E HN 0.550 nan 8.360 nan 0.000 0.459 238 A N 0.486 123.243 122.820 -0.106 0.000 1.930 238 A HA -0.149 4.170 4.320 -0.001 0.000 0.215 238 A C 2.110 179.590 177.584 -0.173 0.000 1.176 238 A CA 1.217 53.176 52.037 -0.129 0.000 0.632 238 A CB -0.646 18.253 19.000 -0.168 0.000 0.819 238 A HN 0.404 nan 8.150 nan 0.000 0.445 239 H N -0.012 118.808 119.070 -0.417 0.000 2.389 239 H HA -0.003 4.553 4.556 -0.001 0.000 0.299 239 H C 1.908 177.158 175.328 -0.130 0.000 1.081 239 H CA 1.525 57.362 56.048 -0.351 0.000 1.345 239 H CB -0.261 29.216 29.762 -0.476 0.000 1.393 239 H HN 0.383 nan 8.280 nan 0.000 0.520 240 L N 0.682 121.965 121.223 0.101 0.000 1.976 240 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 240 L C 2.529 179.464 176.870 0.109 0.000 1.071 240 L CA 1.632 56.542 54.840 0.116 0.000 0.746 240 L CB -0.291 41.820 42.059 0.086 0.000 0.890 240 L HN 0.240 nan 8.230 nan 0.000 0.432 241 K N -0.407 120.034 120.400 0.068 0.000 2.034 241 K HA -0.289 4.031 4.320 -0.001 0.000 0.214 241 K C 1.961 178.591 176.600 0.051 0.000 1.051 241 K CA 1.924 58.248 56.287 0.062 0.000 0.931 241 K CB -0.465 32.067 32.500 0.052 0.000 0.715 241 K HN 0.176 nan 8.250 nan 0.000 0.446 242 L N 1.359 122.604 121.223 0.037 0.000 2.042 242 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 242 L C 2.274 179.155 176.870 0.018 0.000 1.076 242 L CA 2.131 56.994 54.840 0.039 0.000 0.749 242 L CB -0.567 41.498 42.059 0.010 0.000 0.893 242 L HN 0.224 nan 8.230 nan 0.000 0.432 243 S N -1.751 113.977 115.700 0.046 0.000 2.481 243 S HA -0.086 4.383 4.470 -0.001 0.000 0.231 243 S C 1.331 175.928 174.600 -0.006 0.000 0.996 243 S CA 0.967 59.196 58.200 0.048 0.000 0.942 243 S CB -0.494 62.806 63.200 0.167 0.000 0.768 243 S HN 0.685 nan 8.310 nan 0.000 0.520 244 E N 0.573 120.801 120.200 0.046 0.000 2.569 244 E HA 0.273 4.623 4.350 -0.001 0.000 0.205 244 E C -1.061 175.543 176.600 0.006 0.000 1.006 244 E CA -0.478 56.002 56.400 0.134 0.000 0.985 244 E CB 0.275 30.155 29.700 0.301 0.000 1.060 244 E HN 0.257 nan 8.360 nan 0.000 0.460 245 L N 1.259 122.373 121.223 -0.182 0.000 2.615 245 L HA 0.055 4.395 4.340 -0.001 0.000 0.271 245 L C 1.456 177.883 176.870 -0.738 0.000 1.183 245 L CA 1.407 55.941 54.840 -0.511 0.000 0.933 245 L CB -0.201 41.549 42.059 -0.515 0.000 1.199 245 L HN 0.428 nan 8.230 nan 0.000 0.487 246 G N 3.373 111.744 108.800 -0.715 0.000 2.162 246 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.260 246 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.260 246 G C 0.042 175.115 174.900 0.287 0.000 0.976 246 G CA 0.301 45.277 45.100 -0.208 0.000 0.655 246 G HN 0.516 nan 8.290 nan 0.000 0.533 247 F N 0.614 120.607 119.950 0.071 0.000 2.443 247 F HA 0.645 5.171 4.527 -0.001 0.000 0.335 247 F C 0.784 176.597 175.800 0.022 0.000 1.104 247 F CA -0.653 57.432 58.000 0.141 0.000 1.013 247 F CB 1.655 40.720 39.000 0.108 0.000 1.136 247 F HN 1.418 nan 8.300 nan 0.000 0.470 248 A N 3.719 126.085 122.820 -0.758 0.000 2.872 248 A HA -0.224 4.095 4.320 -0.001 0.000 0.273 248 A C 0.847 178.169 177.584 -0.437 0.000 1.442 248 A CA 1.737 53.295 52.037 -0.799 0.000 0.801 248 A CB -2.245 16.041 19.000 -1.191 0.000 1.031 248 A HN 1.094 nan 8.150 nan 0.000 0.582 249 E N -4.615 115.446 120.200 -0.233 0.000 4.020 249 E HA -0.219 4.130 4.350 -0.001 0.000 0.153 249 E C 0.738 177.298 176.600 -0.067 0.000 0.972 249 E CA 1.283 57.603 56.400 -0.134 0.000 2.735 249 E CB -1.860 27.742 29.700 -0.163 0.000 1.530 249 E HN 2.147 nan 8.360 nan 0.000 0.620 250 A N 0.000 122.763 122.820 -0.095 0.000 2.254 250 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 250 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 250 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 250 A HN 0.000 nan 8.150 nan 0.000 0.486