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 1cz3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVIFVLAMD VSGKIASSVE SWSSFEDRKN FRKITTEIGN VVMGRITFEE DATA SEQUENCE IGRPLPERLN VVLTRRPKTS NNPSLVFFNG SPADVVKFLE GKGYERVAVI DATA SEQUENCE GGKTVFTEFL REKLVDELFV TVEPYVFGKG IPFFDEFEGY FPLKLLEMRR DATA SEQUENCE LNERGTLFLK YSVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 K N 0.909 121.321 120.400 0.020 0.000 2.130 2 K HA 0.721 5.099 4.320 0.097 0.000 0.268 2 K C -0.881 175.718 176.600 -0.001 0.000 0.983 2 K CA -0.676 55.617 56.287 0.011 0.000 0.893 2 K CB 1.806 34.313 32.500 0.011 0.000 1.066 2 K HN 0.331 nan 8.250 nan 0.000 0.450 3 V N 4.966 124.881 119.914 0.002 0.000 2.406 3 V HA 0.280 4.459 4.120 0.097 0.000 0.272 3 V C -0.143 175.917 176.094 -0.057 0.000 1.043 3 V CA -0.557 61.749 62.300 0.011 0.000 0.915 3 V CB 0.409 32.296 31.823 0.106 0.000 0.988 3 V HN 0.685 nan 8.190 nan 0.000 0.466 4 I N 5.465 125.985 120.570 -0.082 0.000 2.389 4 I HA 0.426 4.655 4.170 0.097 0.000 0.288 4 I C -0.645 175.500 176.117 0.046 0.000 0.999 4 I CA -0.406 60.790 61.300 -0.174 0.000 1.129 4 I CB 1.534 39.242 38.000 -0.487 0.000 1.288 4 I HN 0.341 nan 8.210 nan 0.000 0.444 5 F N 5.838 125.710 119.950 -0.130 0.000 2.427 5 F HA 0.386 4.973 4.527 0.099 0.000 0.352 5 F C 0.285 176.085 175.800 -0.000 0.000 1.100 5 F CA -0.893 57.117 58.000 0.015 0.000 1.191 5 F CB 1.320 40.337 39.000 0.029 0.000 1.128 5 F HN -0.018 nan 8.300 nan 0.000 0.533 6 V N 6.062 126.137 119.914 0.269 0.000 2.409 6 V HA 0.598 4.776 4.120 0.097 0.000 0.290 6 V C -0.404 175.895 176.094 0.342 0.000 1.017 6 V CA -0.657 61.811 62.300 0.279 0.000 0.841 6 V CB 1.512 33.465 31.823 0.217 0.000 1.003 6 V HN 0.628 nan 8.190 nan 0.000 0.426 7 L N 2.690 124.061 121.223 0.247 0.000 2.479 7 L HA 1.134 5.532 4.340 0.097 0.000 0.255 7 L C -0.605 176.349 176.870 0.139 0.000 1.026 7 L CA -0.847 54.088 54.840 0.159 0.000 0.842 7 L CB 2.233 44.231 42.059 -0.101 0.000 1.444 7 L HN 0.552 nan 8.230 nan 0.000 0.409 8 A N 2.354 125.261 122.820 0.146 0.000 2.374 8 A HA 0.998 5.377 4.320 0.097 0.000 0.317 8 A C -0.530 177.253 177.584 0.331 0.000 1.094 8 A CA -0.465 51.699 52.037 0.212 0.000 0.765 8 A CB 1.746 20.817 19.000 0.118 0.000 1.268 8 A HN 1.072 nan 8.150 nan 0.000 0.438 9 M N 0.768 120.564 119.600 0.328 0.000 2.682 9 M HA 0.544 5.083 4.480 0.097 0.000 0.272 9 M C -1.451 174.898 176.300 0.082 0.000 1.232 9 M CA -0.879 54.539 55.300 0.196 0.000 0.849 9 M CB 1.708 34.320 32.600 0.019 0.000 1.695 9 M HN 0.674 nan 8.290 nan 0.000 0.481 10 D N 1.444 121.714 120.400 -0.217 0.000 2.478 10 D HA 0.226 4.924 4.640 0.097 0.000 0.269 10 D C 1.159 177.331 176.300 -0.215 0.000 1.232 10 D CA -0.080 53.654 54.000 -0.444 0.000 1.059 10 D CB 0.897 40.967 40.800 -1.217 0.000 1.104 10 D HN 0.751 nan 8.370 nan 0.000 0.566 11 V N -1.940 117.851 119.914 -0.205 0.000 2.970 11 V HA -0.099 4.079 4.120 0.097 0.000 0.260 11 V C 1.734 177.780 176.094 -0.081 0.000 1.100 11 V CA 1.877 64.115 62.300 -0.103 0.000 1.122 11 V CB -1.105 30.669 31.823 -0.082 0.000 0.721 11 V HN 0.611 nan 8.190 nan 0.000 0.483 12 S N -0.108 115.526 115.700 -0.110 0.000 2.605 12 S HA 0.432 4.960 4.470 0.097 0.000 0.217 12 S C 1.594 176.170 174.600 -0.040 0.000 0.958 12 S CA 0.565 58.729 58.200 -0.060 0.000 0.919 12 S CB -0.073 63.097 63.200 -0.050 0.000 0.780 12 S HN 1.913 nan 8.310 nan 0.000 0.507 13 G N 0.944 109.719 108.800 -0.042 0.000 2.132 13 G HA2 -0.229 3.790 3.960 0.097 0.000 0.228 13 G HA3 -0.229 3.790 3.960 0.097 0.000 0.228 13 G C -0.241 174.664 174.900 0.009 0.000 1.000 13 G CA -0.059 45.039 45.100 -0.004 0.000 0.693 13 G HN 0.586 nan 8.290 nan 0.000 0.515 14 K N 0.104 120.500 120.400 -0.005 0.000 2.201 14 K HA 0.573 4.951 4.320 0.097 0.000 0.278 14 K C 1.718 178.355 176.600 0.061 0.000 1.027 14 K CA -0.337 55.975 56.287 0.042 0.000 0.909 14 K CB 1.010 33.560 32.500 0.083 0.000 1.062 14 K HN 0.372 nan 8.250 nan 0.000 0.465 15 I N -1.071 119.576 120.570 0.129 0.000 3.793 15 I HA 0.293 4.521 4.170 0.097 0.000 0.315 15 I C 0.249 176.570 176.117 0.340 0.000 1.275 15 I CA -0.172 61.273 61.300 0.241 0.000 1.214 15 I CB 0.510 38.666 38.000 0.259 0.000 1.018 15 I HN 0.333 nan 8.210 nan 0.000 0.439 16 A N 0.776 123.695 122.820 0.166 0.000 2.589 16 A HA 0.784 5.163 4.320 0.097 0.000 0.296 16 A C -0.430 177.058 177.584 -0.159 0.000 1.062 16 A CA 0.115 52.240 52.037 0.146 0.000 0.686 16 A CB 1.341 20.430 19.000 0.147 0.000 1.282 16 A HN 0.384 nan 8.150 nan 0.000 0.404 17 S N -0.605 114.899 115.700 -0.327 0.000 2.643 17 S HA 0.631 5.159 4.470 0.097 0.000 0.270 17 S C 0.276 174.647 174.600 -0.382 0.000 1.166 17 S CA 0.261 58.117 58.200 -0.574 0.000 0.815 17 S CB 0.908 63.231 63.200 -1.461 0.000 1.139 17 S HN 1.974 nan 8.310 nan 0.000 0.472 18 S N -0.271 115.217 115.700 -0.355 0.000 2.660 18 S HA 0.310 4.838 4.470 0.097 0.000 0.227 18 S C 0.221 174.694 174.600 -0.212 0.000 0.948 18 S CA -0.329 57.749 58.200 -0.203 0.000 0.948 18 S CB -0.548 62.567 63.200 -0.141 0.000 0.779 18 S HN 0.719 nan 8.310 nan 0.000 0.487 19 V N 2.585 122.276 119.914 -0.371 0.000 2.555 19 V HA 0.292 4.471 4.120 0.097 0.000 0.286 19 V C 0.436 176.517 176.094 -0.022 0.000 1.044 19 V CA -0.443 61.701 62.300 -0.259 0.000 1.026 19 V CB 0.905 32.434 31.823 -0.489 0.000 0.981 19 V HN 0.468 nan 8.190 nan 0.000 0.480 20 E N 3.448 123.647 120.200 -0.001 0.000 2.316 20 E HA 0.208 4.616 4.350 0.097 0.000 0.275 20 E C 0.575 177.211 176.600 0.060 0.000 1.029 20 E CA 0.442 56.861 56.400 0.032 0.000 0.871 20 E CB 0.565 30.273 29.700 0.013 0.000 1.022 20 E HN 0.729 nan 8.360 nan 0.000 0.418 21 S N 3.940 119.656 115.700 0.027 0.000 3.614 21 S HA -0.160 4.369 4.470 0.097 0.000 0.360 21 S C 0.743 175.375 174.600 0.055 0.000 1.023 21 S CA 0.867 59.064 58.200 -0.006 0.000 1.114 21 S CB -1.419 61.797 63.200 0.028 0.000 0.907 21 S HN 0.741 nan 8.310 nan 0.000 0.470 22 W N -0.060 121.203 121.300 -0.062 0.000 2.518 22 W HA 0.292 5.011 4.660 0.100 0.000 0.273 22 W C 0.708 177.305 176.519 0.129 0.000 1.247 22 W CA 0.426 57.726 57.345 -0.075 0.000 1.288 22 W CB -0.775 28.573 29.460 -0.187 0.000 1.107 22 W HN 0.519 nan 8.180 nan 0.000 0.586 23 S N 3.021 118.355 115.700 -0.609 0.000 2.443 23 S HA 0.183 4.711 4.470 0.097 0.000 0.284 23 S C 0.654 175.154 174.600 -0.166 0.000 1.206 23 S CA -0.041 57.806 58.200 -0.590 0.000 1.074 23 S CB 0.012 62.735 63.200 -0.794 0.000 0.963 23 S HN 0.260 nan 8.310 nan 0.000 0.501 24 S N 5.286 120.980 115.700 -0.009 0.000 2.585 24 S HA 0.217 4.746 4.470 0.097 0.000 0.273 24 S C 0.929 175.558 174.600 0.048 0.000 1.339 24 S CA -0.611 57.636 58.200 0.079 0.000 1.028 24 S CB 0.287 63.563 63.200 0.127 0.000 0.906 24 S HN 0.752 nan 8.310 nan 0.000 0.528 25 F N 2.143 122.086 119.950 -0.012 0.000 2.065 25 F HA -0.117 4.468 4.527 0.097 0.000 0.298 25 F C 2.038 177.828 175.800 -0.017 0.000 1.112 25 F CA 2.331 60.319 58.000 -0.019 0.000 1.212 25 F CB -0.727 38.269 39.000 -0.007 0.000 0.975 25 F HN 0.724 nan 8.300 nan 0.000 0.476 26 E N 0.210 120.375 120.200 -0.059 0.000 2.110 26 E HA -0.216 4.192 4.350 0.097 0.000 0.193 26 E C 1.932 178.426 176.600 -0.178 0.000 0.988 26 E CA 1.368 57.675 56.400 -0.155 0.000 0.804 26 E CB -0.611 29.100 29.700 0.019 0.000 0.745 26 E HN 0.508 nan 8.360 nan 0.000 0.458 27 D N 0.667 121.007 120.400 -0.099 0.000 2.092 27 D HA -0.176 4.522 4.640 0.097 0.000 0.193 27 D C 1.789 178.021 176.300 -0.114 0.000 0.994 27 D CA 1.303 55.257 54.000 -0.077 0.000 0.828 27 D CB -0.006 40.766 40.800 -0.046 0.000 0.963 27 D HN 0.032 nan 8.370 nan 0.000 0.450 28 R N -0.080 120.311 120.500 -0.183 0.000 2.105 28 R HA -0.122 4.277 4.340 0.097 0.000 0.239 28 R C 2.480 178.689 176.300 -0.151 0.000 1.135 28 R CA 1.483 57.476 56.100 -0.177 0.000 0.967 28 R CB -0.203 29.967 30.300 -0.217 0.000 0.861 28 R HN 0.238 nan 8.270 nan 0.000 0.442 29 K N 0.653 120.861 120.400 -0.320 0.000 2.062 29 K HA -0.165 4.214 4.320 0.097 0.000 0.205 29 K C 1.842 178.340 176.600 -0.169 0.000 1.051 29 K CA 1.721 57.833 56.287 -0.291 0.000 0.941 29 K CB -0.090 32.133 32.500 -0.462 0.000 0.719 29 K HN -0.015 nan 8.250 nan 0.000 0.440 30 N N 0.189 118.781 118.700 -0.180 0.000 2.166 30 N HA -0.194 4.604 4.740 0.097 0.000 0.186 30 N C 1.572 177.005 175.510 -0.127 0.000 1.019 30 N CA 1.203 54.127 53.050 -0.210 0.000 0.856 30 N CB -0.278 38.003 38.487 -0.343 0.000 0.993 30 N HN 0.277 nan 8.380 nan 0.000 0.426 31 F N 1.295 121.139 119.950 -0.177 0.000 2.102 31 F HA -0.026 4.555 4.527 0.091 0.000 0.298 31 F C 2.533 178.286 175.800 -0.077 0.000 1.105 31 F CA 1.369 59.310 58.000 -0.098 0.000 1.239 31 F CB -0.376 38.574 39.000 -0.084 0.000 0.991 31 F HN -0.010 nan 8.300 nan 0.000 0.474 32 R N 0.830 121.347 120.500 0.028 0.000 2.083 32 R HA -0.233 4.166 4.340 0.097 0.000 0.237 32 R C 2.480 178.693 176.300 -0.144 0.000 1.137 32 R CA 2.058 58.119 56.100 -0.065 0.000 0.951 32 R CB -0.495 29.806 30.300 0.001 0.000 0.851 32 R HN 0.328 nan 8.270 nan 0.000 0.434 33 K N 0.335 120.665 120.400 -0.117 0.000 2.032 33 K HA -0.155 4.223 4.320 0.097 0.000 0.209 33 K C 2.109 178.645 176.600 -0.107 0.000 1.048 33 K CA 1.847 58.073 56.287 -0.103 0.000 0.927 33 K CB -0.139 32.301 32.500 -0.101 0.000 0.712 33 K HN 0.225 nan 8.250 nan 0.000 0.441 34 I N 0.865 121.356 120.570 -0.132 0.000 2.202 34 I HA -0.261 3.967 4.170 0.097 0.000 0.242 34 I C 2.479 178.513 176.117 -0.139 0.000 1.091 34 I CA 1.762 63.020 61.300 -0.070 0.000 1.368 34 I CB -0.494 37.517 38.000 0.019 0.000 1.058 34 I HN 0.415 nan 8.210 nan 0.000 0.410 35 T N -2.220 112.140 114.554 -0.323 0.000 2.867 35 T HA -0.156 4.252 4.350 0.097 0.000 0.268 35 T C 1.873 176.454 174.700 -0.198 0.000 1.057 35 T CA 1.582 63.477 62.100 -0.343 0.000 1.136 35 T CB -1.052 67.442 68.868 -0.623 0.000 0.874 35 T HN 0.479 nan 8.240 nan 0.000 0.466 36 T N 0.237 114.696 114.554 -0.158 0.000 2.904 36 T HA 0.022 4.430 4.350 0.097 0.000 0.267 36 T C 1.807 176.480 174.700 -0.045 0.000 1.059 36 T CA 0.977 63.027 62.100 -0.084 0.000 1.137 36 T CB -0.414 68.416 68.868 -0.063 0.000 0.879 36 T HN 0.550 nan 8.240 nan 0.000 0.467 37 E N 0.944 121.118 120.200 -0.044 0.000 2.072 37 E HA 0.045 4.453 4.350 0.097 0.000 0.191 37 E C 2.151 178.756 176.600 0.007 0.000 0.985 37 E CA 1.038 57.432 56.400 -0.010 0.000 0.801 37 E CB -0.275 29.426 29.700 0.002 0.000 0.750 37 E HN 0.533 nan 8.360 nan 0.000 0.452 38 I N -0.008 120.554 120.570 -0.013 0.000 2.394 38 I HA -0.134 4.095 4.170 0.097 0.000 0.251 38 I C 1.831 177.975 176.117 0.044 0.000 1.136 38 I CA 1.055 62.355 61.300 0.000 0.000 1.425 38 I CB -0.235 37.725 38.000 -0.067 0.000 1.079 38 I HN 0.338 nan 8.210 nan 0.000 0.425 39 G N 1.626 110.431 108.800 0.008 0.000 2.199 39 G HA2 -0.301 3.718 3.960 0.097 0.000 0.254 39 G HA3 -0.301 3.718 3.960 0.097 0.000 0.254 39 G C 0.048 174.906 174.900 -0.069 0.000 0.982 39 G CA 0.453 45.594 45.100 0.069 0.000 0.632 39 G HN 0.633 nan 8.290 nan 0.000 0.529 40 N N -1.567 117.010 118.700 -0.206 0.000 2.708 40 N HA 0.727 5.525 4.740 0.097 0.000 0.257 40 N C -0.850 174.517 175.510 -0.239 0.000 1.373 40 N CA -0.308 52.555 53.050 -0.310 0.000 0.843 40 N CB 2.129 40.239 38.487 -0.629 0.000 1.503 40 N HN 1.198 nan 8.380 nan 0.000 0.504 41 V N -2.617 117.171 119.914 -0.209 0.000 2.932 41 V HA 0.849 5.027 4.120 0.097 0.000 0.307 41 V C -1.180 174.813 176.094 -0.168 0.000 1.147 41 V CA -0.844 61.358 62.300 -0.163 0.000 0.951 41 V CB 1.397 33.167 31.823 -0.088 0.000 1.031 41 V HN 0.578 nan 8.190 nan 0.000 0.426 42 V N 5.729 125.539 119.914 -0.174 0.000 2.540 42 V HA 0.814 4.992 4.120 0.097 0.000 0.302 42 V C -0.019 175.964 176.094 -0.186 0.000 1.035 42 V CA -0.220 61.974 62.300 -0.175 0.000 0.873 42 V CB 1.605 33.317 31.823 -0.186 0.000 0.992 42 V HN 1.169 nan 8.190 nan 0.000 0.428 43 M N 3.196 122.710 119.600 -0.142 0.000 2.721 43 M HA 0.883 5.421 4.480 0.097 0.000 0.271 43 M C -0.153 176.107 176.300 -0.066 0.000 1.259 43 M CA -0.625 54.596 55.300 -0.131 0.000 0.835 43 M CB 2.084 34.648 32.600 -0.061 0.000 1.689 43 M HN 0.592 nan 8.290 nan 0.000 0.470 44 G N 0.216 108.986 108.800 -0.049 0.000 2.502 44 G HA2 0.426 4.444 3.960 0.097 0.000 0.305 44 G HA3 0.426 4.444 3.960 0.097 0.000 0.305 44 G C 0.138 175.094 174.900 0.093 0.000 1.190 44 G CA -0.677 44.433 45.100 0.018 0.000 0.933 44 G HN 0.980 nan 8.290 nan 0.000 0.503 45 R N -0.085 120.493 120.500 0.131 0.000 2.096 45 R HA -0.115 4.283 4.340 0.097 0.000 0.240 45 R C 2.385 178.798 176.300 0.189 0.000 1.139 45 R CA 1.486 57.714 56.100 0.213 0.000 0.952 45 R CB -0.332 30.072 30.300 0.174 0.000 0.854 45 R HN 0.667 nan 8.270 nan 0.000 0.436 46 I N -0.055 120.579 120.570 0.107 0.000 2.163 46 I HA -0.285 3.943 4.170 0.097 0.000 0.243 46 I C 2.142 178.293 176.117 0.057 0.000 1.085 46 I CA 1.758 63.098 61.300 0.068 0.000 1.347 46 I CB -0.610 37.418 38.000 0.047 0.000 1.044 46 I HN 0.243 nan 8.210 nan 0.000 0.408 47 T N 0.949 115.539 114.554 0.061 0.000 2.788 47 T HA -0.196 4.213 4.350 0.097 0.000 0.268 47 T C 1.642 176.393 174.700 0.086 0.000 1.044 47 T CA 1.387 63.514 62.100 0.045 0.000 1.139 47 T CB -0.380 68.496 68.868 0.012 0.000 0.867 47 T HN 0.292 nan 8.240 nan 0.000 0.454 48 F N 2.260 122.209 119.950 -0.002 0.000 2.163 48 F HA 0.010 4.563 4.527 0.044 0.000 0.297 48 F C 2.160 177.978 175.800 0.029 0.000 1.094 48 F CA 1.018 59.025 58.000 0.012 0.000 1.290 48 F CB -0.326 38.694 39.000 0.032 0.000 1.017 48 F HN 0.164 nan 8.300 nan 0.000 0.483 49 E N -0.003 120.079 120.200 -0.197 0.000 2.150 49 E HA -0.254 4.155 4.350 0.097 0.000 0.193 49 E C 2.030 178.502 176.600 -0.213 0.000 0.985 49 E CA 1.278 57.513 56.400 -0.275 0.000 0.814 49 E CB -0.391 29.258 29.700 -0.084 0.000 0.752 49 E HN 0.660 nan 8.360 nan 0.000 0.466 50 E N 1.284 121.409 120.200 -0.124 0.000 2.107 50 E HA -0.136 4.273 4.350 0.097 0.000 0.191 50 E C 2.018 178.548 176.600 -0.117 0.000 0.982 50 E CA 0.608 56.952 56.400 -0.093 0.000 0.809 50 E CB 0.010 29.682 29.700 -0.046 0.000 0.756 50 E HN 0.212 nan 8.360 nan 0.000 0.459 51 I N 0.051 120.541 120.570 -0.132 0.000 2.761 51 I HA 0.002 4.230 4.170 0.097 0.000 0.261 51 I C 1.967 177.981 176.117 -0.172 0.000 1.198 51 I CA 0.719 61.953 61.300 -0.110 0.000 1.482 51 I CB -0.235 37.752 38.000 -0.023 0.000 1.100 51 I HN 0.497 nan 8.210 nan 0.000 0.445 52 G N 1.903 110.500 108.800 -0.338 0.000 4.754 52 G HA2 -0.353 3.666 3.960 0.097 0.000 0.222 52 G HA3 -0.353 3.666 3.960 0.097 0.000 0.222 52 G C 0.661 175.345 174.900 -0.361 0.000 1.377 52 G CA 0.522 45.413 45.100 -0.348 0.000 0.942 52 G HN 0.509 nan 8.290 nan 0.000 0.671 53 R N 1.023 121.454 120.500 -0.116 0.000 2.856 53 R HA 0.706 5.104 4.340 0.097 0.000 0.258 53 R C -3.125 173.314 176.300 0.232 0.000 1.066 53 R CA -1.847 54.297 56.100 0.073 0.000 1.045 53 R CB 1.130 31.462 30.300 0.053 0.000 1.178 53 R HN 0.243 nan 8.270 nan 0.000 0.499 54 P HA 0.120 nan 4.420 nan 0.000 0.275 54 P C -0.670 176.694 177.300 0.108 0.000 1.227 54 P CA -0.346 62.868 63.100 0.190 0.000 0.781 54 P CB 0.569 32.326 31.700 0.095 0.000 0.906 55 L N 5.656 126.931 121.223 0.088 0.000 2.477 55 L HA 0.160 4.558 4.340 0.097 0.000 0.272 55 L C -1.611 175.281 176.870 0.038 0.000 1.157 55 L CA -1.588 53.293 54.840 0.069 0.000 0.889 55 L CB -0.075 42.031 42.059 0.079 0.000 1.158 55 L HN 0.246 nan 8.230 nan 0.000 0.473 56 P HA -0.024 nan 4.420 nan 0.000 0.269 56 P C -0.185 177.122 177.300 0.011 0.000 1.209 56 P CA 0.023 63.138 63.100 0.023 0.000 0.776 56 P CB 0.678 32.393 31.700 0.025 0.000 0.876 57 E N -1.132 119.074 120.200 0.009 0.000 3.286 57 E HA -0.233 4.175 4.350 0.097 0.000 0.292 57 E C -0.268 176.331 176.600 -0.002 0.000 0.928 57 E CA 0.794 57.196 56.400 0.004 0.000 0.982 57 E CB -1.080 28.621 29.700 0.000 0.000 1.500 57 E HN 0.546 nan 8.360 nan 0.000 0.441 58 R N 0.150 120.645 120.500 -0.010 0.000 2.604 58 R HA 0.416 4.814 4.340 0.097 0.000 0.281 58 R C -1.119 175.154 176.300 -0.044 0.000 1.020 58 R CA -1.052 55.029 56.100 -0.032 0.000 0.899 58 R CB 1.387 31.651 30.300 -0.061 0.000 1.205 58 R HN -0.001 nan 8.270 nan 0.000 0.450 59 L N 3.014 124.199 121.223 -0.063 0.000 2.500 59 L HA 0.178 4.576 4.340 0.097 0.000 0.272 59 L C -0.638 176.152 176.870 -0.134 0.000 1.149 59 L CA 0.549 55.342 54.840 -0.079 0.000 0.897 59 L CB 0.154 42.155 42.059 -0.097 0.000 1.178 59 L HN 0.517 nan 8.230 nan 0.000 0.473 60 N N 4.698 123.319 118.700 -0.131 0.000 2.422 60 N HA 0.327 5.125 4.740 0.097 0.000 0.266 60 N C -1.309 174.057 175.510 -0.241 0.000 1.007 60 N CA -0.525 52.415 53.050 -0.183 0.000 0.941 60 N CB 1.975 40.342 38.487 -0.200 0.000 1.115 60 N HN 0.375 nan 8.380 nan 0.000 0.492 61 V N 3.162 122.942 119.914 -0.224 0.000 2.350 61 V HA 0.253 4.431 4.120 0.097 0.000 0.285 61 V C 0.050 176.005 176.094 -0.231 0.000 1.014 61 V CA -0.741 61.434 62.300 -0.208 0.000 0.831 61 V CB 1.686 33.425 31.823 -0.140 0.000 1.000 61 V HN 0.315 nan 8.190 nan 0.000 0.433 62 V N 6.250 125.972 119.914 -0.320 0.000 2.370 62 V HA 0.381 4.559 4.120 0.097 0.000 0.279 62 V C -0.138 175.944 176.094 -0.021 0.000 1.029 62 V CA -0.693 61.462 62.300 -0.243 0.000 0.870 62 V CB 1.506 33.024 31.823 -0.509 0.000 0.984 62 V HN 0.522 nan 8.190 nan 0.000 0.451 63 L N 5.966 127.213 121.223 0.041 0.000 2.361 63 L HA 0.579 4.977 4.340 0.097 0.000 0.278 63 L C 0.549 177.493 176.870 0.123 0.000 1.113 63 L CA 0.733 55.644 54.840 0.118 0.000 0.849 63 L CB 0.748 42.876 42.059 0.115 0.000 1.155 63 L HN 0.979 nan 8.230 nan 0.000 0.452 64 T N 0.276 114.909 114.554 0.132 0.000 3.041 64 T HA 0.440 4.848 4.350 0.097 0.000 0.321 64 T C 0.800 175.532 174.700 0.054 0.000 1.184 64 T CA -0.899 61.264 62.100 0.104 0.000 1.050 64 T CB 1.409 70.362 68.868 0.142 0.000 1.159 64 T HN 0.461 nan 8.240 nan 0.000 0.469 65 R N -0.013 120.505 120.500 0.030 0.000 2.193 65 R HA 0.140 4.538 4.340 0.097 0.000 0.213 65 R C 1.012 177.300 176.300 -0.020 0.000 1.055 65 R CA 0.393 56.493 56.100 -0.000 0.000 0.995 65 R CB 0.151 30.453 30.300 0.002 0.000 0.893 65 R HN 0.439 nan 8.270 nan 0.000 0.459 66 R N 1.955 122.444 120.500 -0.017 0.000 2.210 66 R HA 0.156 4.554 4.340 0.097 0.000 0.338 66 R C -2.391 173.872 176.300 -0.063 0.000 1.062 66 R CA -1.911 54.164 56.100 -0.041 0.000 0.902 66 R CB 0.810 31.083 30.300 -0.045 0.000 1.050 66 R HN -0.145 nan 8.270 nan 0.000 0.461 67 P HA -0.083 nan 4.420 nan 0.000 0.257 67 P C -1.147 176.088 177.300 -0.108 0.000 1.189 67 P CA 0.582 63.635 63.100 -0.079 0.000 0.780 67 P CB 0.364 32.019 31.700 -0.076 0.000 0.772 68 K N 2.441 122.757 120.400 -0.141 0.000 2.324 68 K HA 0.470 4.848 4.320 0.097 0.000 0.253 68 K C -0.636 175.861 176.600 -0.173 0.000 0.932 68 K CA -0.530 55.579 56.287 -0.297 0.000 0.799 68 K CB 1.205 33.249 32.500 -0.759 0.000 1.154 68 K HN 0.200 nan 8.250 nan 0.000 0.425 69 T N 1.345 115.819 114.554 -0.134 0.000 2.882 69 T HA 0.236 4.644 4.350 0.097 0.000 0.287 69 T C -0.604 174.142 174.700 0.077 0.000 0.992 69 T CA -0.451 61.647 62.100 -0.004 0.000 1.076 69 T CB 1.343 70.204 68.868 -0.012 0.000 0.961 69 T HN 0.514 nan 8.240 nan 0.000 0.490 70 S N 1.196 117.000 115.700 0.172 0.000 2.526 70 S HA 0.388 4.916 4.470 0.097 0.000 0.293 70 S C 0.363 175.036 174.600 0.121 0.000 1.092 70 S CA -0.824 57.507 58.200 0.218 0.000 0.980 70 S CB 0.974 64.343 63.200 0.282 0.000 1.048 70 S HN 0.592 nan 8.310 nan 0.000 0.483 71 N N 2.818 121.581 118.700 0.106 0.000 2.405 71 N HA 0.131 4.929 4.740 0.097 0.000 0.175 71 N C 0.141 175.691 175.510 0.067 0.000 1.051 71 N CA 0.173 53.267 53.050 0.073 0.000 0.899 71 N CB -0.087 38.438 38.487 0.063 0.000 1.000 71 N HN 0.698 nan 8.380 nan 0.000 0.451 72 N N 1.174 119.919 118.700 0.075 0.000 2.411 72 N HA 0.102 4.901 4.740 0.097 0.000 0.259 72 N C -1.973 173.561 175.510 0.040 0.000 1.103 72 N CA -1.602 51.480 53.050 0.055 0.000 0.954 72 N CB 1.360 39.881 38.487 0.057 0.000 1.085 72 N HN -0.074 nan 8.380 nan 0.000 0.485 73 P HA -0.101 nan 4.420 nan 0.000 0.225 73 P C 0.220 177.541 177.300 0.035 0.000 1.148 73 P CA 0.905 64.030 63.100 0.042 0.000 0.779 73 P CB 0.252 31.976 31.700 0.041 0.000 0.780 74 S N -2.199 113.511 115.700 0.016 0.000 2.575 74 S HA 0.277 4.805 4.470 0.097 0.000 0.237 74 S C 0.135 174.703 174.600 -0.053 0.000 0.975 74 S CA -0.418 57.781 58.200 -0.001 0.000 0.960 74 S CB -0.515 62.688 63.200 0.005 0.000 0.822 74 S HN -0.043 nan 8.310 nan 0.000 0.472 75 L N 1.662 122.839 121.223 -0.076 0.000 2.372 75 L HA 0.727 5.125 4.340 0.097 0.000 0.274 75 L C -1.409 175.323 176.870 -0.231 0.000 0.988 75 L CA -0.640 54.070 54.840 -0.217 0.000 0.833 75 L CB 1.910 43.845 42.059 -0.205 0.000 1.236 75 L HN 0.072 nan 8.230 nan 0.000 0.410 76 V N 5.602 125.324 119.914 -0.319 0.000 2.531 76 V HA 0.465 4.644 4.120 0.097 0.000 0.301 76 V C -0.721 175.154 176.094 -0.365 0.000 1.034 76 V CA -0.382 61.801 62.300 -0.195 0.000 0.865 76 V CB 1.710 33.524 31.823 -0.014 0.000 0.995 76 V HN 0.518 nan 8.190 nan 0.000 0.424 77 F N 4.887 124.798 119.950 -0.065 0.000 2.350 77 F HA 0.491 5.057 4.527 0.064 0.000 0.365 77 F C -0.233 175.551 175.800 -0.028 0.000 1.122 77 F CA -0.283 57.676 58.000 -0.067 0.000 1.139 77 F CB 0.954 39.907 39.000 -0.079 0.000 1.220 77 F HN 0.422 nan 8.300 nan 0.000 0.499 78 F N 4.221 124.139 119.950 -0.054 0.000 2.411 78 F HA 0.361 4.944 4.527 0.092 0.000 0.352 78 F C -0.141 175.625 175.800 -0.058 0.000 1.123 78 F CA -0.867 57.062 58.000 -0.118 0.000 1.044 78 F CB 0.709 39.590 39.000 -0.198 0.000 1.135 78 F HN 0.365 nan 8.300 nan 0.000 0.461 79 N N 4.226 122.712 118.700 -0.357 0.000 2.485 79 N HA 0.653 5.451 4.740 0.097 0.000 0.243 79 N C -0.508 174.809 175.510 -0.321 0.000 0.987 79 N CA 0.090 53.015 53.050 -0.209 0.000 0.940 79 N CB 0.937 39.311 38.487 -0.187 0.000 1.122 79 N HN 0.875 nan 8.380 nan 0.000 0.509 80 G N 0.643 109.437 108.800 -0.010 0.000 2.356 80 G HA2 0.331 4.349 3.960 0.097 0.000 0.294 80 G HA3 0.331 4.349 3.960 0.097 0.000 0.294 80 G C -1.226 173.774 174.900 0.167 0.000 1.423 80 G CA -0.482 44.673 45.100 0.092 0.000 0.806 80 G HN 0.617 nan 8.290 nan 0.000 0.527 81 S N -0.306 115.459 115.700 0.108 0.000 2.681 81 S HA 0.640 5.168 4.470 0.097 0.000 0.270 81 S C -1.573 172.996 174.600 -0.052 0.000 1.209 81 S CA -0.853 57.353 58.200 0.010 0.000 0.988 81 S CB 2.213 65.395 63.200 -0.030 0.000 1.006 81 S HN 0.226 nan 8.310 nan 0.000 0.558 82 P HA -0.100 nan 4.420 nan 0.000 0.215 82 P C 1.629 178.719 177.300 -0.351 0.000 1.157 82 P CA 2.204 64.915 63.100 -0.649 0.000 0.874 82 P CB -0.304 30.646 31.700 -1.250 0.000 0.790 83 A N -0.303 122.387 122.820 -0.216 0.000 1.902 83 A HA -0.238 4.140 4.320 0.097 0.000 0.217 83 A C 2.001 179.583 177.584 -0.004 0.000 1.181 83 A CA 2.161 54.145 52.037 -0.088 0.000 0.623 83 A CB -1.447 17.519 19.000 -0.057 0.000 0.818 83 A HN 0.109 nan 8.150 nan 0.000 0.443 84 D N -0.173 120.256 120.400 0.048 0.000 2.104 84 D HA -0.121 4.578 4.640 0.097 0.000 0.194 84 D C 2.096 178.464 176.300 0.112 0.000 0.994 84 D CA 1.537 55.642 54.000 0.174 0.000 0.830 84 D CB -0.633 40.363 40.800 0.327 0.000 0.959 84 D HN 0.201 nan 8.370 nan 0.000 0.452 85 V N 0.778 120.647 119.914 -0.076 0.000 2.287 85 V HA -0.229 3.949 4.120 0.097 0.000 0.248 85 V C 2.664 178.699 176.094 -0.099 0.000 1.053 85 V CA 1.181 63.254 62.300 -0.379 0.000 1.027 85 V CB -0.490 31.211 31.823 -0.204 0.000 0.646 85 V HN 0.064 nan 8.190 nan 0.000 0.447 86 V N -0.257 119.662 119.914 0.008 0.000 2.358 86 V HA -0.270 3.909 4.120 0.097 0.000 0.246 86 V C 2.419 178.536 176.094 0.038 0.000 1.047 86 V CA 2.315 64.641 62.300 0.044 0.000 1.035 86 V CB -0.648 31.221 31.823 0.076 0.000 0.658 86 V HN 0.556 nan 8.190 nan 0.000 0.452 87 K N -0.579 119.858 120.400 0.062 0.000 2.147 87 K HA -0.221 4.157 4.320 0.097 0.000 0.205 87 K C 2.119 178.788 176.600 0.115 0.000 1.049 87 K CA 1.718 58.054 56.287 0.082 0.000 0.936 87 K CB -0.236 32.324 32.500 0.100 0.000 0.722 87 K HN 0.423 nan 8.250 nan 0.000 0.446 88 F N 1.472 121.414 119.950 -0.014 0.000 2.146 88 F HA -0.104 4.479 4.527 0.093 0.000 0.298 88 F C 1.600 177.402 175.800 0.003 0.000 1.096 88 F CA 1.224 59.225 58.000 0.001 0.000 1.275 88 F CB -0.245 38.685 39.000 -0.117 0.000 1.008 88 F HN -0.063 nan 8.300 nan 0.000 0.480 89 L N 0.013 121.081 121.223 -0.260 0.000 2.109 89 L HA -0.149 4.249 4.340 0.097 0.000 0.207 89 L C 2.405 179.252 176.870 -0.038 0.000 1.086 89 L CA 1.393 56.076 54.840 -0.262 0.000 0.760 89 L CB -0.686 41.257 42.059 -0.194 0.000 0.910 89 L HN 0.160 nan 8.230 nan 0.000 0.437 90 E N 0.053 120.239 120.200 -0.024 0.000 2.077 90 E HA -0.191 4.217 4.350 0.097 0.000 0.193 90 E C 2.188 178.766 176.600 -0.038 0.000 0.989 90 E CA 1.076 57.477 56.400 0.000 0.000 0.800 90 E CB -0.320 29.386 29.700 0.010 0.000 0.746 90 E HN 0.556 nan 8.360 nan 0.000 0.452 91 G N 1.287 110.052 108.800 -0.059 0.000 2.462 91 G HA2 -0.266 3.752 3.960 0.097 0.000 0.220 91 G HA3 -0.266 3.752 3.960 0.097 0.000 0.220 91 G C 1.357 176.194 174.900 -0.106 0.000 1.121 91 G CA 0.547 45.611 45.100 -0.060 0.000 0.758 91 G HN 0.131 nan 8.290 nan 0.000 0.559 92 K N -0.162 120.142 120.400 -0.160 0.000 2.458 92 K HA 0.292 4.670 4.320 0.097 0.000 0.194 92 K C 1.580 178.019 176.600 -0.269 0.000 1.024 92 K CA 0.361 56.542 56.287 -0.176 0.000 1.108 92 K CB 0.254 32.666 32.500 -0.147 0.000 0.846 92 K HN 0.314 nan 8.250 nan 0.000 0.518 93 G N 0.586 109.264 108.800 -0.205 0.000 2.195 93 G HA2 -0.281 3.738 3.960 0.097 0.000 0.246 93 G HA3 -0.281 3.738 3.960 0.097 0.000 0.246 93 G C -0.284 174.450 174.900 -0.277 0.000 0.984 93 G CA -0.355 44.596 45.100 -0.249 0.000 0.633 93 G HN 0.258 nan 8.290 nan 0.000 0.525 94 Y N 1.082 121.320 120.300 -0.104 0.000 2.569 94 Y HA 0.419 5.027 4.550 0.097 0.000 0.332 94 Y C 1.573 177.434 175.900 -0.064 0.000 1.120 94 Y CA 0.609 58.657 58.100 -0.088 0.000 1.416 94 Y CB 0.882 39.276 38.460 -0.111 0.000 1.210 94 Y HN 0.198 nan 8.280 nan 0.000 0.528 95 E N 1.980 122.227 120.200 0.079 0.000 2.170 95 E HA 0.062 4.471 4.350 0.097 0.000 0.191 95 E C 0.024 176.655 176.600 0.052 0.000 0.981 95 E CA 0.756 57.182 56.400 0.044 0.000 0.830 95 E CB 0.346 30.059 29.700 0.022 0.000 0.775 95 E HN 0.537 nan 8.360 nan 0.000 0.470 96 R N -0.852 119.689 120.500 0.068 0.000 2.803 96 R HA 0.597 4.995 4.340 0.097 0.000 0.276 96 R C -1.401 174.893 176.300 -0.010 0.000 0.978 96 R CA -0.837 55.276 56.100 0.022 0.000 0.939 96 R CB 2.549 32.851 30.300 0.004 0.000 1.179 96 R HN -0.177 nan 8.270 nan 0.000 0.472 97 V N 1.713 121.594 119.914 -0.054 0.000 2.483 97 V HA 0.500 4.679 4.120 0.097 0.000 0.297 97 V C -0.612 175.405 176.094 -0.129 0.000 1.027 97 V CA -0.811 61.427 62.300 -0.103 0.000 0.855 97 V CB 1.706 33.500 31.823 -0.048 0.000 0.995 97 V HN 0.907 nan 8.190 nan 0.000 0.424 98 A N 5.233 127.951 122.820 -0.171 0.000 2.252 98 A HA 0.747 5.126 4.320 0.097 0.000 0.309 98 A C -0.493 176.990 177.584 -0.169 0.000 1.285 98 A CA -0.401 51.535 52.037 -0.169 0.000 0.900 98 A CB 0.795 19.679 19.000 -0.193 0.000 1.157 98 A HN 0.673 nan 8.150 nan 0.000 0.536 99 V N 5.070 124.889 119.914 -0.158 0.000 2.350 99 V HA 0.208 4.386 4.120 0.097 0.000 0.276 99 V C 1.056 177.077 176.094 -0.121 0.000 1.028 99 V CA 0.015 62.133 62.300 -0.303 0.000 0.860 99 V CB 0.888 32.329 31.823 -0.637 0.000 0.990 99 V HN 0.876 nan 8.190 nan 0.000 0.453 100 I N 1.706 122.193 120.570 -0.138 0.000 3.956 100 I HA 0.747 4.976 4.170 0.097 0.000 0.333 100 I C 0.699 176.746 176.117 -0.117 0.000 1.302 100 I CA 0.247 61.584 61.300 0.063 0.000 1.122 100 I CB 0.409 38.545 38.000 0.227 0.000 1.013 100 I HN 0.694 nan 8.210 nan 0.000 0.405 101 G N 0.104 108.474 108.800 -0.717 0.000 2.368 101 G HA2 0.427 4.445 3.960 0.097 0.000 0.302 101 G HA3 0.427 4.445 3.960 0.097 0.000 0.302 101 G C -0.458 174.030 174.900 -0.687 0.000 1.329 101 G CA -0.080 44.438 45.100 -0.969 0.000 0.935 101 G HN 1.016 nan 8.290 nan 0.000 0.590 102 G N -0.792 107.765 108.800 -0.406 0.000 3.069 102 G HA2 0.329 4.347 3.960 0.097 0.000 0.686 102 G HA3 0.329 4.347 3.960 0.097 0.000 0.686 102 G C 0.556 175.421 174.900 -0.058 0.000 1.161 102 G CA 0.497 45.514 45.100 -0.139 0.000 0.804 102 G HN 1.453 nan 8.290 nan 0.000 0.608 103 K N 0.429 120.926 120.400 0.160 0.000 2.074 103 K HA -0.155 4.223 4.320 0.097 0.000 0.209 103 K C 2.598 179.336 176.600 0.230 0.000 1.048 103 K CA 2.723 59.191 56.287 0.302 0.000 0.926 103 K CB -0.343 32.296 32.500 0.232 0.000 0.713 103 K HN 0.602 nan 8.250 nan 0.000 0.444 104 T N 0.609 115.237 114.554 0.124 0.000 2.635 104 T HA -0.157 4.251 4.350 0.097 0.000 0.267 104 T C 1.896 176.651 174.700 0.092 0.000 1.040 104 T CA 1.758 63.920 62.100 0.104 0.000 1.156 104 T CB -0.341 68.568 68.868 0.069 0.000 0.863 104 T HN 0.037 nan 8.240 nan 0.000 0.430 105 V N 0.677 120.588 119.914 -0.005 0.000 2.343 105 V HA -0.110 4.069 4.120 0.097 0.000 0.247 105 V C 2.230 178.363 176.094 0.065 0.000 1.051 105 V CA 1.530 63.829 62.300 -0.002 0.000 1.036 105 V CB -0.844 30.861 31.823 -0.196 0.000 0.654 105 V HN 0.331 nan 8.190 nan 0.000 0.451 106 F N 0.984 120.930 119.950 -0.006 0.000 2.102 106 F HA -0.163 4.424 4.527 0.101 0.000 0.298 106 F C 2.660 178.523 175.800 0.105 0.000 1.105 106 F CA 1.834 59.776 58.000 -0.097 0.000 1.239 106 F CB -1.699 37.345 39.000 0.072 0.000 0.991 106 F HN 0.087 nan 8.300 nan 0.000 0.474 107 T N -0.385 114.370 114.554 0.335 0.000 2.665 107 T HA -0.223 4.185 4.350 0.097 0.000 0.268 107 T C 1.825 176.582 174.700 0.094 0.000 1.035 107 T CA 1.815 64.039 62.100 0.205 0.000 1.151 107 T CB -0.371 68.647 68.868 0.249 0.000 0.862 107 T HN 0.336 nan 8.240 nan 0.000 0.438 108 E N -0.083 120.201 120.200 0.141 0.000 2.072 108 E HA -0.054 4.354 4.350 0.097 0.000 0.191 108 E C 1.913 178.539 176.600 0.044 0.000 0.985 108 E CA 0.905 57.346 56.400 0.069 0.000 0.801 108 E CB -0.235 29.501 29.700 0.060 0.000 0.750 108 E HN 0.497 nan 8.360 nan 0.000 0.452 109 F N 0.733 120.716 119.950 0.056 0.000 2.186 109 F HA -0.115 4.469 4.527 0.096 0.000 0.299 109 F C 2.106 177.921 175.800 0.026 0.000 1.090 109 F CA 0.755 58.825 58.000 0.117 0.000 1.307 109 F CB -0.010 39.186 39.000 0.328 0.000 1.019 109 F HN -0.038 nan 8.300 nan 0.000 0.489 110 L N -0.537 120.751 121.223 0.108 0.000 2.056 110 L HA -0.195 4.204 4.340 0.097 0.000 0.207 110 L C 2.491 179.107 176.870 -0.424 0.000 1.078 110 L CA 1.282 55.922 54.840 -0.334 0.000 0.749 110 L CB -0.539 41.062 42.059 -0.763 0.000 0.901 110 L HN 0.010 nan 8.230 nan 0.000 0.433 111 R N -0.249 120.029 120.500 -0.371 0.000 2.096 111 R HA -0.118 4.280 4.340 0.097 0.000 0.235 111 R C 1.660 177.895 176.300 -0.109 0.000 1.127 111 R CA 0.856 56.811 56.100 -0.240 0.000 0.968 111 R CB -0.102 30.131 30.300 -0.112 0.000 0.861 111 R HN 0.272 nan 8.270 nan 0.000 0.440 112 E N 0.684 120.829 120.200 -0.091 0.000 2.494 112 E HA -0.019 4.390 4.350 0.097 0.000 0.193 112 E C -0.051 176.536 176.600 -0.022 0.000 1.074 112 E CA 0.140 56.499 56.400 -0.069 0.000 0.867 112 E CB 0.204 29.828 29.700 -0.126 0.000 0.924 112 E HN 0.183 nan 8.360 nan 0.000 0.502 113 K N 0.070 120.487 120.400 0.028 0.000 3.016 113 K HA -0.190 4.188 4.320 0.097 0.000 0.262 113 K C -0.186 176.441 176.600 0.044 0.000 1.043 113 K CA 0.259 56.633 56.287 0.144 0.000 0.761 113 K CB -1.671 30.916 32.500 0.145 0.000 1.230 113 K HN 0.139 nan 8.250 nan 0.000 0.485 114 L N 1.411 122.645 121.223 0.018 0.000 2.397 114 L HA 0.330 4.729 4.340 0.097 0.000 0.263 114 L C -0.446 176.467 176.870 0.073 0.000 1.136 114 L CA -0.591 54.291 54.840 0.070 0.000 1.019 114 L CB 1.166 43.284 42.059 0.097 0.000 1.352 114 L HN 0.057 nan 8.230 nan 0.000 0.420 115 V N 1.733 121.563 119.914 -0.140 0.000 2.882 115 V HA 0.297 4.475 4.120 0.097 0.000 0.295 115 V C -0.849 175.075 176.094 -0.283 0.000 1.273 115 V CA -0.349 61.729 62.300 -0.370 0.000 0.949 115 V CB 2.169 33.450 31.823 -0.904 0.000 1.071 115 V HN 0.513 nan 8.190 nan 0.000 0.432 116 D N 3.678 123.956 120.400 -0.204 0.000 2.531 116 D HA 0.272 4.971 4.640 0.097 0.000 0.263 116 D C 0.048 176.303 176.300 -0.075 0.000 1.057 116 D CA 0.341 54.279 54.000 -0.102 0.000 0.909 116 D CB 1.391 42.168 40.800 -0.038 0.000 1.236 116 D HN 0.727 nan 8.370 nan 0.000 0.494 117 E N 0.444 120.588 120.200 -0.093 0.000 2.356 117 E HA 0.511 4.920 4.350 0.097 0.000 0.275 117 E C -0.987 175.616 176.600 0.005 0.000 0.904 117 E CA -0.500 55.918 56.400 0.031 0.000 0.757 117 E CB 3.028 32.838 29.700 0.184 0.000 1.232 117 E HN -0.113 nan 8.360 nan 0.000 0.442 118 L N 2.795 124.125 121.223 0.179 0.000 2.343 118 L HA 0.481 4.880 4.340 0.097 0.000 0.278 118 L C -0.897 176.273 176.870 0.499 0.000 0.996 118 L CA -0.516 54.465 54.840 0.235 0.000 0.831 118 L CB 0.898 43.066 42.059 0.182 0.000 1.232 118 L HN 0.477 nan 8.230 nan 0.000 0.413 119 F N 3.665 123.696 119.950 0.134 0.000 2.334 119 F HA 0.370 4.956 4.527 0.098 0.000 0.365 119 F C 0.072 175.978 175.800 0.178 0.000 1.124 119 F CA -1.020 57.059 58.000 0.132 0.000 1.166 119 F CB 1.490 40.672 39.000 0.303 0.000 1.355 119 F HN 0.153 nan 8.300 nan 0.000 0.532 120 V N 2.742 122.797 119.914 0.234 0.000 2.398 120 V HA 0.309 4.488 4.120 0.097 0.000 0.286 120 V C 0.067 176.288 176.094 0.212 0.000 1.026 120 V CA -0.479 61.935 62.300 0.190 0.000 0.868 120 V CB 1.801 33.718 31.823 0.157 0.000 0.982 120 V HN 0.577 nan 8.190 nan 0.000 0.443 121 T N 4.477 119.188 114.554 0.263 0.000 2.770 121 T HA 0.500 4.909 4.350 0.097 0.000 0.283 121 T C -0.304 174.516 174.700 0.200 0.000 0.988 121 T CA -0.305 61.963 62.100 0.281 0.000 0.957 121 T CB 1.422 70.463 68.868 0.288 0.000 0.930 121 T HN 0.354 nan 8.240 nan 0.000 0.443 122 V N 4.467 124.479 119.914 0.163 0.000 2.370 122 V HA 0.329 4.508 4.120 0.097 0.000 0.279 122 V C 0.244 176.423 176.094 0.142 0.000 1.029 122 V CA -0.840 61.538 62.300 0.128 0.000 0.870 122 V CB 1.308 33.176 31.823 0.075 0.000 0.984 122 V HN 0.750 nan 8.190 nan 0.000 0.451 123 E N 6.721 127.044 120.200 0.205 0.000 2.266 123 E HA 0.285 4.693 4.350 0.097 0.000 0.277 123 E C -2.275 174.372 176.600 0.077 0.000 1.018 123 E CA -2.309 54.246 56.400 0.259 0.000 0.840 123 E CB 1.525 31.601 29.700 0.626 0.000 1.082 123 E HN 0.381 nan 8.360 nan 0.000 0.395 124 P HA 0.062 nan 4.420 nan 0.000 0.238 124 P C -1.211 175.709 177.300 -0.634 0.000 1.729 124 P CA 0.447 63.352 63.100 -0.325 0.000 1.055 124 P CB -0.551 30.975 31.700 -0.289 0.000 1.980 125 Y N -1.153 119.038 120.300 -0.182 0.000 2.615 125 Y HA 0.429 5.037 4.550 0.098 0.000 0.341 125 Y C -0.020 175.635 175.900 -0.407 0.000 1.089 125 Y CA -1.276 56.656 58.100 -0.279 0.000 1.049 125 Y CB 1.824 40.017 38.460 -0.445 0.000 1.296 125 Y HN -0.287 nan 8.280 nan 0.000 0.470 126 V N 2.858 122.718 119.914 -0.091 0.000 2.325 126 V HA 0.340 4.519 4.120 0.097 0.000 0.280 126 V C -0.880 175.221 176.094 0.013 0.000 1.016 126 V CA -0.880 61.354 62.300 -0.110 0.000 0.818 126 V CB 0.318 32.125 31.823 -0.026 0.000 1.019 126 V HN 0.571 nan 8.190 nan 0.000 0.434 127 F N 2.380 122.291 119.950 -0.065 0.000 2.420 127 F HA 0.358 4.944 4.527 0.097 0.000 0.352 127 F C 1.676 177.424 175.800 -0.087 0.000 1.108 127 F CA -0.408 57.516 58.000 -0.126 0.000 1.162 127 F CB 1.558 40.410 39.000 -0.247 0.000 1.118 127 F HN 0.609 nan 8.300 nan 0.000 0.510 128 G N 3.486 112.360 108.800 0.123 0.000 2.471 128 G HA2 -0.045 3.973 3.960 0.097 0.000 0.219 128 G HA3 -0.045 3.973 3.960 0.097 0.000 0.219 128 G C 0.131 175.046 174.900 0.025 0.000 1.125 128 G CA 0.325 45.456 45.100 0.052 0.000 0.775 128 G HN 0.526 nan 8.290 nan 0.000 0.548 129 K N -1.340 119.063 120.400 0.004 0.000 2.532 129 K HA 0.662 5.041 4.320 0.097 0.000 0.265 129 K C -0.493 176.067 176.600 -0.066 0.000 0.948 129 K CA -0.477 55.794 56.287 -0.027 0.000 0.842 129 K CB 2.503 34.976 32.500 -0.045 0.000 1.392 129 K HN 0.219 nan 8.250 nan 0.000 0.436 130 G N 0.826 109.596 108.800 -0.049 0.000 2.327 130 G HA2 0.271 4.289 3.960 0.097 0.000 0.291 130 G HA3 0.271 4.289 3.960 0.097 0.000 0.291 130 G C -1.760 173.132 174.900 -0.013 0.000 1.290 130 G CA -1.075 43.983 45.100 -0.070 0.000 0.857 130 G HN 0.409 nan 8.290 nan 0.000 0.520 131 I N 2.779 123.354 120.570 0.008 0.000 2.331 131 I HA 0.354 4.582 4.170 0.097 0.000 0.292 131 I C -1.790 174.373 176.117 0.077 0.000 0.998 131 I CA -1.959 59.372 61.300 0.051 0.000 1.267 131 I CB 2.188 40.235 38.000 0.078 0.000 1.386 131 I HN 0.221 nan 8.210 nan 0.000 0.476 132 P HA -0.006 nan 4.420 nan 0.000 0.276 132 P C 0.683 178.073 177.300 0.150 0.000 1.244 132 P CA -0.311 62.818 63.100 0.049 0.000 0.801 132 P CB 0.934 32.614 31.700 -0.035 0.000 1.006 133 F N 2.550 122.439 119.950 -0.103 0.000 2.087 133 F HA -0.146 4.439 4.527 0.097 0.000 0.299 133 F C 0.544 176.464 175.800 0.199 0.000 1.100 133 F CA 1.601 59.594 58.000 -0.011 0.000 1.226 133 F CB -0.735 38.173 39.000 -0.154 0.000 0.983 133 F HN 0.360 nan 8.300 nan 0.000 0.479 134 F N -2.195 117.911 119.950 0.261 0.000 2.741 134 F HA 0.470 5.054 4.527 0.096 0.000 0.313 134 F C -1.028 174.875 175.800 0.171 0.000 1.153 134 F CA -2.040 56.071 58.000 0.186 0.000 0.931 134 F CB 0.108 39.140 39.000 0.053 0.000 1.335 134 F HN -0.403 nan 8.300 nan 0.000 0.460 135 D N 1.059 121.753 120.400 0.490 0.000 2.253 135 D HA 0.135 4.834 4.640 0.097 0.000 0.249 135 D C -0.448 176.153 176.300 0.502 0.000 1.049 135 D CA -0.250 53.958 54.000 0.347 0.000 0.929 135 D CB 1.650 42.597 40.800 0.246 0.000 1.176 135 D HN 0.806 nan 8.370 nan 0.000 0.437 136 E N 1.418 121.810 120.200 0.319 0.000 2.608 136 E HA 0.028 4.437 4.350 0.097 0.000 0.259 136 E C -1.084 175.679 176.600 0.273 0.000 0.951 136 E CA 0.206 56.756 56.400 0.251 0.000 0.945 136 E CB 0.111 29.881 29.700 0.117 0.000 0.916 136 E HN 0.318 nan 8.360 nan 0.000 0.477 137 F N 1.181 121.208 119.950 0.129 0.000 2.629 137 F HA 0.502 5.088 4.527 0.098 0.000 0.316 137 F C -0.928 174.890 175.800 0.031 0.000 1.081 137 F CA -1.350 56.681 58.000 0.053 0.000 0.954 137 F CB 1.030 40.032 39.000 0.003 0.000 1.337 137 F HN 0.201 nan 8.300 nan 0.000 0.474 138 E N 1.585 121.933 120.200 0.248 0.000 2.223 138 E HA 0.520 4.928 4.350 0.097 0.000 0.282 138 E C 0.320 177.011 176.600 0.152 0.000 1.046 138 E CA 0.467 56.929 56.400 0.103 0.000 0.857 138 E CB 0.835 30.591 29.700 0.094 0.000 1.055 138 E HN 1.131 nan 8.360 nan 0.000 0.409 139 G N 2.178 110.969 108.800 -0.015 0.000 2.384 139 G HA2 0.002 4.020 3.960 0.097 0.000 0.668 139 G HA3 0.002 4.020 3.960 0.097 0.000 0.668 139 G C -1.564 173.300 174.900 -0.059 0.000 1.280 139 G CA -0.474 44.611 45.100 -0.025 0.000 0.992 139 G HN 0.566 nan 8.290 nan 0.000 0.512 140 Y N -2.294 117.856 120.300 -0.250 0.000 2.656 140 Y HA 0.819 5.427 4.550 0.097 0.000 0.334 140 Y C -1.700 173.962 175.900 -0.397 0.000 1.179 140 Y CA -2.445 55.538 58.100 -0.195 0.000 1.050 140 Y CB 1.023 39.409 38.460 -0.123 0.000 1.308 140 Y HN 0.852 nan 8.280 nan 0.000 0.456 141 F N 3.100 123.121 119.950 0.118 0.000 2.536 141 F HA 0.638 5.224 4.527 0.099 0.000 0.322 141 F C -2.487 173.401 175.800 0.147 0.000 1.144 141 F CA -1.965 56.027 58.000 -0.013 0.000 0.924 141 F CB 2.107 41.091 39.000 -0.027 0.000 1.181 141 F HN 0.314 nan 8.300 nan 0.000 0.438 142 P HA 0.486 nan 4.420 nan 0.000 0.284 142 P C -1.092 176.313 177.300 0.174 0.000 1.253 142 P CA -0.224 63.032 63.100 0.259 0.000 0.800 142 P CB 1.812 33.663 31.700 0.251 0.000 0.961 143 L N 1.169 122.471 121.223 0.131 0.000 2.256 143 L HA 0.666 5.064 4.340 0.097 0.000 0.261 143 L C 0.311 177.279 176.870 0.162 0.000 1.022 143 L CA -1.015 53.900 54.840 0.125 0.000 0.828 143 L CB 1.841 43.921 42.059 0.035 0.000 1.374 143 L HN 0.303 nan 8.230 nan 0.000 0.436 144 K N 1.357 121.879 120.400 0.205 0.000 2.471 144 K HA 0.442 4.821 4.320 0.097 0.000 0.252 144 K C -1.660 175.058 176.600 0.197 0.000 0.938 144 K CA -0.774 55.612 56.287 0.165 0.000 0.796 144 K CB 2.203 34.763 32.500 0.099 0.000 1.161 144 K HN 0.437 nan 8.250 nan 0.000 0.425 145 L N 5.999 127.290 121.223 0.113 0.000 2.361 145 L HA 0.193 4.592 4.340 0.097 0.000 0.278 145 L C 0.193 176.977 176.870 -0.144 0.000 1.113 145 L CA 0.363 55.117 54.840 -0.143 0.000 0.849 145 L CB 0.565 42.507 42.059 -0.196 0.000 1.155 145 L HN 0.850 nan 8.230 nan 0.000 0.452 146 L N 3.390 124.490 121.223 -0.204 0.000 2.298 146 L HA 0.361 4.760 4.340 0.097 0.000 0.209 146 L C 0.548 177.306 176.870 -0.186 0.000 1.084 146 L CA 0.223 54.974 54.840 -0.148 0.000 0.816 146 L CB 0.064 42.049 42.059 -0.123 0.000 0.967 146 L HN 0.751 nan 8.230 nan 0.000 0.460 147 E N 0.761 120.790 120.200 -0.285 0.000 2.401 147 E HA 0.365 4.774 4.350 0.097 0.000 0.283 147 E C -1.560 174.840 176.600 -0.333 0.000 1.053 147 E CA -0.559 55.689 56.400 -0.254 0.000 0.842 147 E CB 1.651 31.219 29.700 -0.220 0.000 1.222 147 E HN 0.052 nan 8.360 nan 0.000 0.429 148 M N 2.517 121.983 119.600 -0.222 0.000 2.446 148 M HA 0.701 5.239 4.480 0.097 0.000 0.294 148 M C -1.353 174.896 176.300 -0.084 0.000 1.158 148 M CA -0.878 54.301 55.300 -0.201 0.000 0.899 148 M CB 2.675 35.178 32.600 -0.162 0.000 1.687 148 M HN 0.544 nan 8.290 nan 0.000 0.455 149 R N 1.750 122.239 120.500 -0.019 0.000 2.535 149 R HA 0.451 4.850 4.340 0.097 0.000 0.274 149 R C -1.712 174.638 176.300 0.083 0.000 1.090 149 R CA -0.609 55.527 56.100 0.059 0.000 0.930 149 R CB 2.400 32.785 30.300 0.142 0.000 1.223 149 R HN 0.998 nan 8.270 nan 0.000 0.441 150 R N 4.953 125.483 120.500 0.051 0.000 2.267 150 R HA 0.186 4.585 4.340 0.097 0.000 0.319 150 R C 0.447 176.780 176.300 0.055 0.000 1.067 150 R CA -0.077 56.052 56.100 0.048 0.000 0.936 150 R CB 0.670 30.986 30.300 0.027 0.000 1.006 150 R HN 0.717 nan 8.270 nan 0.000 0.452 151 L N 3.585 124.846 121.223 0.064 0.000 2.307 151 L HA 0.038 4.437 4.340 0.097 0.000 0.211 151 L C 0.711 177.609 176.870 0.047 0.000 1.099 151 L CA 0.699 55.568 54.840 0.048 0.000 0.816 151 L CB -0.229 41.858 42.059 0.046 0.000 0.952 151 L HN 0.728 nan 8.230 nan 0.000 0.455 152 N N -2.325 116.404 118.700 0.048 0.000 3.039 152 N HA 0.035 4.834 4.740 0.097 0.000 0.257 152 N C 0.167 175.697 175.510 0.033 0.000 1.497 152 N CA -0.642 52.437 53.050 0.049 0.000 0.861 152 N CB 1.455 39.982 38.487 0.067 0.000 1.479 152 N HN -0.162 nan 8.380 nan 0.000 0.547 153 E N 0.248 120.465 120.200 0.028 0.000 2.106 153 E HA -0.171 4.238 4.350 0.097 0.000 0.192 153 E C 1.849 178.453 176.600 0.007 0.000 0.984 153 E CA 0.964 57.373 56.400 0.016 0.000 0.806 153 E CB 0.096 29.804 29.700 0.014 0.000 0.750 153 E HN 0.508 nan 8.360 nan 0.000 0.458 154 R N -0.479 120.025 120.500 0.007 0.000 2.120 154 R HA -0.103 4.296 4.340 0.097 0.000 0.234 154 R C 1.264 177.549 176.300 -0.026 0.000 1.123 154 R CA 1.899 57.990 56.100 -0.013 0.000 0.975 154 R CB -0.097 30.195 30.300 -0.013 0.000 0.866 154 R HN 0.278 nan 8.270 nan 0.000 0.446 155 G N -1.795 107.001 108.800 -0.007 0.000 2.200 155 G HA2 -0.177 3.842 3.960 0.097 0.000 0.145 155 G HA3 -0.177 3.842 3.960 0.097 0.000 0.145 155 G C -0.190 174.715 174.900 0.008 0.000 1.021 155 G CA -0.043 45.052 45.100 -0.008 0.000 0.720 155 G HN 0.303 nan 8.290 nan 0.000 0.494 156 T N 1.843 116.414 114.554 0.029 0.000 2.831 156 T HA 0.391 4.799 4.350 0.097 0.000 0.291 156 T C 0.512 175.259 174.700 0.078 0.000 0.981 156 T CA 0.574 62.712 62.100 0.064 0.000 1.174 156 T CB 0.821 69.741 68.868 0.085 0.000 0.929 156 T HN 0.277 nan 8.240 nan 0.000 0.532 157 L N 3.883 125.161 121.223 0.091 0.000 2.317 157 L HA 0.589 4.987 4.340 0.097 0.000 0.281 157 L C -0.598 176.375 176.870 0.173 0.000 1.024 157 L CA -0.961 53.939 54.840 0.100 0.000 0.810 157 L CB 1.350 43.441 42.059 0.054 0.000 1.240 157 L HN 0.566 nan 8.230 nan 0.000 0.427 158 F N 5.008 124.955 119.950 -0.005 0.000 2.426 158 F HA 0.610 5.196 4.527 0.098 0.000 0.348 158 F C -1.162 174.602 175.800 -0.060 0.000 1.124 158 F CA -0.758 57.234 58.000 -0.014 0.000 1.008 158 F CB 0.871 39.854 39.000 -0.028 0.000 1.139 158 F HN 0.144 nan 8.300 nan 0.000 0.452 159 L N 6.113 126.941 121.223 -0.660 0.000 2.365 159 L HA 0.551 4.950 4.340 0.097 0.000 0.273 159 L C -0.732 175.629 176.870 -0.849 0.000 1.000 159 L CA -0.908 53.525 54.840 -0.678 0.000 0.819 159 L CB 2.197 44.044 42.059 -0.353 0.000 1.284 159 L HN 0.468 nan 8.230 nan 0.000 0.418 160 K N 2.722 122.629 120.400 -0.822 0.000 2.394 160 K HA 0.552 4.930 4.320 0.097 0.000 0.260 160 K C -1.651 174.713 176.600 -0.394 0.000 0.967 160 K CA -0.582 55.352 56.287 -0.589 0.000 0.855 160 K CB 1.728 33.825 32.500 -0.671 0.000 1.101 160 K HN 0.332 nan 8.250 nan 0.000 0.433 161 Y N -0.078 120.199 120.300 -0.039 0.000 2.509 161 Y HA 0.321 4.929 4.550 0.097 0.000 0.341 161 Y C 0.434 176.360 175.900 0.042 0.000 1.038 161 Y CA -0.626 57.474 58.100 0.001 0.000 1.089 161 Y CB 2.324 40.796 38.460 0.020 0.000 1.241 161 Y HN 0.406 nan 8.280 nan 0.000 0.468 162 S N 0.839 116.666 115.700 0.212 0.000 2.537 162 S HA 0.622 5.151 4.470 0.097 0.000 0.301 162 S C -1.302 173.365 174.600 0.112 0.000 1.092 162 S CA -0.631 57.648 58.200 0.132 0.000 1.048 162 S CB 0.895 64.150 63.200 0.092 0.000 1.053 162 S HN 0.416 nan 8.310 nan 0.000 0.501 163 V N 5.110 125.060 119.914 0.060 0.000 2.455 163 V HA 0.245 4.423 4.120 0.097 0.000 0.273 163 V C 0.768 176.907 176.094 0.075 0.000 1.045 163 V CA -0.195 62.140 62.300 0.057 0.000 0.976 163 V CB 0.616 32.437 31.823 -0.003 0.000 0.993 163 V HN 0.911 nan 8.190 nan 0.000 0.475 164 E N 0.000 120.255 120.200 0.092 0.000 2.725 164 E HA 0.000 4.408 4.350 0.097 0.000 0.291 164 E CA 0.000 56.444 56.400 0.073 0.000 0.976 164 E CB 0.000 29.748 29.700 0.080 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440