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 3b7d_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.624 176.600 0.040 0.000 0.988 4 K CA 0.000 56.300 56.287 0.022 0.000 0.838 4 K CB 0.000 32.501 32.500 0.001 0.000 1.064 5 T N 2.183 116.762 114.554 0.043 0.000 2.769 5 T HA 0.364 4.714 4.350 0.001 0.000 0.293 5 T C 0.389 175.119 174.700 0.050 0.000 0.931 5 T CA -0.264 61.878 62.100 0.069 0.000 1.139 5 T CB 0.401 69.300 68.868 0.053 0.000 0.881 5 T HN 0.532 nan 8.240 nan 0.000 0.532 6 V N 5.263 125.221 119.914 0.072 0.000 2.508 6 V HA 0.096 4.217 4.120 0.001 0.000 0.281 6 V C 0.525 176.643 176.094 0.040 0.000 1.041 6 V CA -0.508 61.773 62.300 -0.032 0.000 1.016 6 V CB 1.057 32.710 31.823 -0.284 0.000 0.984 6 V HN 0.660 nan 8.190 nan 0.000 0.478 7 V N 6.793 126.703 119.914 -0.007 0.000 2.405 7 V HA 0.178 4.299 4.120 0.001 0.000 0.264 7 V C 0.162 176.257 176.094 0.001 0.000 1.048 7 V CA -0.243 62.064 62.300 0.012 0.000 0.966 7 V CB 1.227 33.045 31.823 -0.008 0.000 1.015 7 V HN 0.607 nan 8.190 nan 0.000 0.477 8 V N 4.522 124.465 119.914 0.047 0.000 2.350 8 V HA 0.307 4.427 4.120 0.001 0.000 0.276 8 V C 0.517 176.598 176.094 -0.022 0.000 1.028 8 V CA -0.181 62.132 62.300 0.022 0.000 0.860 8 V CB 1.569 33.449 31.823 0.094 0.000 0.990 8 V HN 0.900 nan 8.190 nan 0.000 0.453 9 T N 3.958 118.481 114.554 -0.052 0.000 2.845 9 T HA 0.581 4.931 4.350 0.001 0.000 0.288 9 T C -0.207 174.436 174.700 -0.095 0.000 0.980 9 T CA 0.083 62.138 62.100 -0.075 0.000 1.071 9 T CB 1.187 70.012 68.868 -0.072 0.000 0.941 9 T HN 0.905 nan 8.240 nan 0.000 0.487 10 T N 3.604 118.080 114.554 -0.131 0.000 2.787 10 T HA 0.660 5.011 4.350 0.001 0.000 0.297 10 T C -1.650 172.937 174.700 -0.188 0.000 1.221 10 T CA -0.679 61.329 62.100 -0.153 0.000 1.006 10 T CB 1.224 69.991 68.868 -0.169 0.000 1.328 10 T HN 0.670 nan 8.240 nan 0.000 0.509 11 I N 1.790 122.236 120.570 -0.206 0.000 2.608 11 I HA 0.539 4.709 4.170 0.001 0.000 0.295 11 I C -0.860 175.151 176.117 -0.177 0.000 1.049 11 I CA -1.295 59.860 61.300 -0.242 0.000 1.063 11 I CB 1.612 39.354 38.000 -0.430 0.000 1.248 11 I HN 0.583 nan 8.210 nan 0.000 0.424 12 L N 6.275 127.415 121.223 -0.139 0.000 2.415 12 L HA 0.255 4.596 4.340 0.001 0.000 0.269 12 L C -0.562 176.277 176.870 -0.052 0.000 1.244 12 L CA 0.301 55.094 54.840 -0.078 0.000 1.113 12 L CB -0.421 41.610 42.059 -0.048 0.000 1.352 12 L HN 0.506 nan 8.230 nan 0.000 0.433 13 E N 1.262 121.447 120.200 -0.026 0.000 2.246 13 E HA 0.333 4.683 4.350 0.001 0.000 0.266 13 E C -0.921 175.716 176.600 0.062 0.000 0.880 13 E CA -0.423 56.003 56.400 0.044 0.000 0.762 13 E CB 1.564 31.309 29.700 0.075 0.000 1.180 13 E HN 0.269 nan 8.360 nan 0.000 0.416 14 S N 5.335 121.008 115.700 -0.045 0.000 2.565 14 S HA 0.287 4.757 4.470 0.001 0.000 0.276 14 S C -1.961 172.192 174.600 -0.746 0.000 1.326 14 S CA -0.994 57.031 58.200 -0.291 0.000 1.045 14 S CB 1.021 64.118 63.200 -0.172 0.000 0.918 14 S HN 0.503 nan 8.310 nan 0.000 0.505 15 P HA 0.226 nan 4.420 nan 0.000 0.254 15 P C -0.208 176.605 177.300 -0.811 0.000 1.620 15 P CA -0.110 62.421 63.100 -0.948 0.000 1.050 15 P CB -0.141 30.940 31.700 -1.032 0.000 1.539 16 Y N -0.205 119.846 120.300 -0.416 0.000 2.176 16 Y HA 0.025 4.576 4.550 0.001 0.000 0.291 16 Y C 1.368 177.103 175.900 -0.274 0.000 1.122 16 Y CA 0.868 58.821 58.100 -0.244 0.000 1.128 16 Y CB -0.213 38.179 38.460 -0.113 0.000 1.005 16 Y HN -0.261 nan 8.280 nan 0.000 0.509 17 V N 1.436 121.315 119.914 -0.059 0.000 2.482 17 V HA 0.362 4.483 4.120 0.001 0.000 0.295 17 V C -0.640 175.410 176.094 -0.073 0.000 1.026 17 V CA -0.785 61.457 62.300 -0.097 0.000 0.856 17 V CB 1.505 33.263 31.823 -0.108 0.000 1.001 17 V HN 0.136 nan 8.190 nan 0.000 0.424 18 M N 4.818 124.383 119.600 -0.058 0.000 2.518 18 M HA 0.637 5.118 4.480 0.001 0.000 0.300 18 M C -0.745 175.580 176.300 0.042 0.000 1.175 18 M CA -0.696 54.594 55.300 -0.017 0.000 0.890 18 M CB 2.426 34.999 32.600 -0.045 0.000 1.710 18 M HN 0.357 nan 8.290 nan 0.000 0.453 19 M N 2.210 121.809 119.600 -0.001 0.000 2.200 19 M HA 0.285 4.765 4.480 0.001 0.000 0.355 19 M C -0.097 176.218 176.300 0.026 0.000 1.283 19 M CA 0.177 55.418 55.300 -0.099 0.000 1.124 19 M CB -0.042 32.335 32.600 -0.371 0.000 1.625 19 M HN 0.553 nan 8.290 nan 0.000 0.463 20 K N 1.088 121.519 120.400 0.053 0.000 2.336 20 K HA -0.022 4.299 4.320 0.001 0.000 0.262 20 K C 1.295 177.993 176.600 0.164 0.000 0.992 20 K CA -0.079 56.273 56.287 0.108 0.000 0.927 20 K CB 0.831 33.378 32.500 0.079 0.000 0.956 20 K HN 0.433 nan 8.250 nan 0.000 0.495 21 K N 1.608 122.074 120.400 0.109 0.000 2.059 21 K HA -0.155 4.166 4.320 0.001 0.000 0.212 21 K C 1.074 177.695 176.600 0.036 0.000 1.050 21 K CA 2.206 58.541 56.287 0.080 0.000 0.927 21 K CB -0.510 32.020 32.500 0.051 0.000 0.714 21 K HN 0.847 nan 8.250 nan 0.000 0.447 22 N N 0.090 118.794 118.700 0.007 0.000 2.610 22 N HA -0.017 4.724 4.740 0.001 0.000 0.309 22 N C 0.811 176.260 175.510 -0.102 0.000 1.536 22 N CA -0.058 52.946 53.050 -0.076 0.000 0.954 22 N CB -0.371 38.087 38.487 -0.048 0.000 1.310 22 N HN 0.672 nan 8.380 nan 0.000 0.502 23 H N 0.228 119.268 119.070 -0.051 0.000 2.521 23 H HA 0.032 4.588 4.556 0.001 0.000 0.286 23 H C 0.228 175.505 175.328 -0.086 0.000 1.034 23 H CA 0.639 56.631 56.048 -0.093 0.000 1.278 23 H CB 0.232 29.913 29.762 -0.135 0.000 1.386 23 H HN 0.212 nan 8.280 nan 0.000 0.567 24 E N 1.203 121.167 120.200 -0.394 0.000 2.150 24 E HA -0.099 4.252 4.350 0.001 0.000 0.193 24 E C 2.210 178.748 176.600 -0.103 0.000 0.985 24 E CA 0.701 56.968 56.400 -0.221 0.000 0.814 24 E CB -0.227 29.322 29.700 -0.251 0.000 0.752 24 E HN 0.584 nan 8.360 nan 0.000 0.466 25 M N 0.419 119.961 119.600 -0.096 0.000 2.288 25 M HA 0.019 4.499 4.480 0.001 0.000 0.266 25 M C 1.079 177.355 176.300 -0.040 0.000 1.072 25 M CA 0.747 56.013 55.300 -0.057 0.000 1.132 25 M CB -0.017 32.553 32.600 -0.050 0.000 1.386 25 M HN -0.059 nan 8.290 nan 0.000 0.432 26 L N 0.523 121.723 121.223 -0.038 0.000 2.439 26 L HA 0.287 4.627 4.340 0.001 0.000 0.259 26 L C 0.255 177.102 176.870 -0.039 0.000 1.129 26 L CA -0.593 54.227 54.840 -0.033 0.000 0.803 26 L CB 0.714 42.754 42.059 -0.032 0.000 1.161 26 L HN 0.178 nan 8.230 nan 0.000 0.462 27 E N -0.256 119.921 120.200 -0.038 0.000 2.392 27 E HA 0.670 5.020 4.350 0.001 0.000 0.269 27 E C 0.053 176.633 176.600 -0.034 0.000 0.924 27 E CA -0.480 55.899 56.400 -0.035 0.000 0.784 27 E CB 1.944 31.633 29.700 -0.019 0.000 1.292 27 E HN 0.696 nan 8.360 nan 0.000 0.447 28 G N 2.220 111.012 108.800 -0.013 0.000 2.550 28 G HA2 -0.373 3.588 3.960 0.001 0.000 0.277 28 G HA3 -0.373 3.588 3.960 0.001 0.000 0.277 28 G C 0.396 175.334 174.900 0.064 0.000 1.190 28 G CA 0.436 45.549 45.100 0.021 0.000 0.971 28 G HN 0.624 nan 8.290 nan 0.000 0.559 29 N N 1.510 120.245 118.700 0.059 0.000 2.459 29 N HA 0.017 4.757 4.740 0.001 0.000 0.181 29 N C 1.860 177.440 175.510 0.117 0.000 1.046 29 N CA 1.305 54.441 53.050 0.143 0.000 0.904 29 N CB -0.140 38.338 38.487 -0.016 0.000 0.964 29 N HN 0.557 nan 8.380 nan 0.000 0.444 30 E N 0.775 120.985 120.200 0.016 0.000 2.338 30 E HA -0.044 4.306 4.350 0.001 0.000 0.197 30 E C 1.598 178.160 176.600 -0.063 0.000 1.007 30 E CA 0.295 56.694 56.400 -0.002 0.000 0.849 30 E CB -0.046 29.646 29.700 -0.012 0.000 0.774 30 E HN 0.423 nan 8.360 nan 0.000 0.506 31 R N -0.320 120.046 120.500 -0.222 0.000 2.189 31 R HA -0.070 4.271 4.340 0.001 0.000 0.223 31 R C 0.259 176.261 176.300 -0.497 0.000 1.092 31 R CA 0.768 56.604 56.100 -0.440 0.000 0.989 31 R CB 0.010 29.834 30.300 -0.793 0.000 0.876 31 R HN 0.132 nan 8.270 nan 0.000 0.457 32 Y N 0.246 120.554 120.300 0.013 0.000 2.528 32 Y HA 0.319 4.870 4.550 0.001 0.000 0.335 32 Y C 0.080 175.986 175.900 0.011 0.000 1.093 32 Y CA -1.396 56.698 58.100 -0.010 0.000 1.134 32 Y CB 1.346 39.793 38.460 -0.023 0.000 1.253 32 Y HN -0.006 nan 8.280 nan 0.000 0.478 33 E N -0.079 120.203 120.200 0.138 0.000 2.413 33 E HA 0.823 5.174 4.350 0.001 0.000 0.277 33 E C -0.712 175.751 176.600 -0.228 0.000 0.958 33 E CA -1.201 55.238 56.400 0.066 0.000 0.779 33 E CB 2.553 32.365 29.700 0.187 0.000 1.278 33 E HN 0.936 nan 8.360 nan 0.000 0.456 34 G N 0.029 108.480 108.800 -0.582 0.000 2.361 34 G HA2 -0.144 3.817 3.960 0.001 0.000 0.331 34 G HA3 -0.144 3.817 3.960 0.001 0.000 0.331 34 G C -0.524 173.743 174.900 -1.055 0.000 1.324 34 G CA -0.319 43.904 45.100 -1.461 0.000 0.984 34 G HN 0.638 nan 8.290 nan 0.000 0.586 35 Y N -0.092 119.434 120.300 -1.290 0.000 2.081 35 Y HA -0.180 4.371 4.550 0.001 0.000 0.280 35 Y C 3.015 178.833 175.900 -0.137 0.000 1.163 35 Y CA 3.254 61.088 58.100 -0.443 0.000 1.135 35 Y CB -0.429 37.946 38.460 -0.143 0.000 0.970 35 Y HN 0.560 nan 8.280 nan 0.000 0.498 36 C N -1.017 118.344 119.300 0.102 0.000 2.448 36 C HA -0.047 4.414 4.460 0.001 0.000 0.280 36 C C 2.731 177.667 174.990 -0.090 0.000 1.398 36 C CA 0.727 59.755 59.018 0.015 0.000 1.774 36 C CB -1.115 26.682 27.740 0.095 0.000 1.888 36 C HN 0.516 nan 8.230 nan 0.000 0.519 37 V N 1.102 120.965 119.914 -0.084 0.000 2.379 37 V HA -0.162 3.958 4.120 0.001 0.000 0.245 37 V C 2.068 178.166 176.094 0.006 0.000 1.044 37 V CA 2.104 64.397 62.300 -0.012 0.000 1.036 37 V CB -0.599 31.241 31.823 0.027 0.000 0.664 37 V HN 0.432 nan 8.190 nan 0.000 0.453 38 D N -0.084 120.311 120.400 -0.008 0.000 2.144 38 D HA -0.117 4.524 4.640 0.001 0.000 0.200 38 D C 1.913 178.149 176.300 -0.106 0.000 0.978 38 D CA 0.921 54.930 54.000 0.015 0.000 0.833 38 D CB -0.240 40.639 40.800 0.131 0.000 0.961 38 D HN 0.318 nan 8.370 nan 0.000 0.470 39 L N 0.953 122.035 121.223 -0.235 0.000 2.056 39 L HA -0.015 4.326 4.340 0.001 0.000 0.207 39 L C 2.096 178.819 176.870 -0.245 0.000 1.078 39 L CA 1.594 56.255 54.840 -0.299 0.000 0.749 39 L CB -0.886 40.900 42.059 -0.455 0.000 0.901 39 L HN -0.028 nan 8.230 nan 0.000 0.433 40 A N -0.351 122.327 122.820 -0.236 0.000 1.908 40 A HA -0.183 4.137 4.320 0.001 0.000 0.218 40 A C 2.468 179.773 177.584 -0.465 0.000 1.181 40 A CA 2.074 53.902 52.037 -0.348 0.000 0.627 40 A CB -1.232 17.581 19.000 -0.311 0.000 0.818 40 A HN 0.585 nan 8.150 nan 0.000 0.445 41 A N -0.621 122.077 122.820 -0.203 0.000 1.902 41 A HA -0.162 4.159 4.320 0.001 0.000 0.217 41 A C 1.987 179.493 177.584 -0.130 0.000 1.181 41 A CA 1.726 53.724 52.037 -0.065 0.000 0.623 41 A CB -0.409 18.634 19.000 0.072 0.000 0.818 41 A HN 0.493 nan 8.150 nan 0.000 0.443 42 E N -0.132 119.991 120.200 -0.129 0.000 2.072 42 E HA -0.113 4.238 4.350 0.001 0.000 0.191 42 E C 2.075 178.601 176.600 -0.122 0.000 0.985 42 E CA 0.805 57.143 56.400 -0.104 0.000 0.801 42 E CB -0.336 29.308 29.700 -0.094 0.000 0.750 42 E HN 0.557 nan 8.360 nan 0.000 0.452 43 I N 1.142 121.608 120.570 -0.173 0.000 2.226 43 I HA -0.207 3.963 4.170 0.001 0.000 0.245 43 I C 2.398 178.366 176.117 -0.248 0.000 1.100 43 I CA 1.055 62.277 61.300 -0.130 0.000 1.374 43 I CB -1.313 36.628 38.000 -0.098 0.000 1.057 43 I HN -0.055 nan 8.210 nan 0.000 0.413 44 A N 0.472 122.952 122.820 -0.568 0.000 1.930 44 A HA -0.215 4.106 4.320 0.001 0.000 0.217 44 A C 2.455 179.693 177.584 -0.576 0.000 1.175 44 A CA 1.500 52.855 52.037 -1.138 0.000 0.627 44 A CB -0.477 17.877 19.000 -1.077 0.000 0.815 44 A HN 0.359 nan 8.150 nan 0.000 0.443 45 K N -1.169 119.068 120.400 -0.272 0.000 2.097 45 K HA -0.200 4.121 4.320 0.001 0.000 0.205 45 K C 2.067 178.624 176.600 -0.072 0.000 1.050 45 K CA 1.380 57.591 56.287 -0.127 0.000 0.938 45 K CB -0.334 32.131 32.500 -0.059 0.000 0.718 45 K HN 0.723 nan 8.250 nan 0.000 0.442 46 H N -0.435 118.561 119.070 -0.123 0.000 2.395 46 H HA -0.052 4.504 4.556 0.001 0.000 0.299 46 H C 1.499 176.808 175.328 -0.033 0.000 1.070 46 H CA 1.533 57.544 56.048 -0.061 0.000 1.356 46 H CB 0.173 29.910 29.762 -0.042 0.000 1.401 46 H HN 0.305 nan 8.280 nan 0.000 0.524 47 C N 0.182 119.477 119.300 -0.009 0.000 2.563 47 C HA 0.277 4.737 4.460 0.001 0.000 0.268 47 C C 1.374 176.401 174.990 0.061 0.000 1.365 47 C CA 0.635 59.695 59.018 0.069 0.000 1.754 47 C CB -0.471 27.475 27.740 0.343 0.000 1.932 47 C HN 0.830 nan 8.230 nan 0.000 0.536 48 G N 1.793 110.553 108.800 -0.066 0.000 2.368 48 G HA2 -0.193 3.767 3.960 0.001 0.000 0.290 48 G HA3 -0.193 3.767 3.960 0.001 0.000 0.290 48 G C -0.430 174.528 174.900 0.096 0.000 1.098 48 G CA 0.355 45.439 45.100 -0.027 0.000 1.073 48 G HN 0.798 nan 8.290 nan 0.000 0.511 49 F N -1.724 118.250 119.950 0.039 0.000 2.599 49 F HA 0.852 5.380 4.527 0.001 0.000 0.311 49 F C -0.159 175.719 175.800 0.129 0.000 1.076 49 F CA -2.184 55.852 58.000 0.061 0.000 0.937 49 F CB 1.237 40.265 39.000 0.046 0.000 1.282 49 F HN 0.054 nan 8.300 nan 0.000 0.460 50 K N 1.749 122.362 120.400 0.354 0.000 2.144 50 K HA 0.449 4.770 4.320 0.001 0.000 0.270 50 K C -1.598 175.293 176.600 0.486 0.000 1.005 50 K CA -0.695 55.762 56.287 0.282 0.000 0.932 50 K CB 1.370 33.948 32.500 0.130 0.000 1.021 50 K HN 0.829 nan 8.250 nan 0.000 0.462 51 Y N -1.353 119.063 120.300 0.192 0.000 2.544 51 Y HA 0.463 5.014 4.550 0.001 0.000 0.342 51 Y C -1.204 174.760 175.900 0.107 0.000 1.062 51 Y CA -1.312 56.911 58.100 0.205 0.000 1.023 51 Y CB 1.374 40.025 38.460 0.319 0.000 1.308 51 Y HN 0.321 nan 8.280 nan 0.000 0.457 52 K N 4.332 124.816 120.400 0.141 0.000 2.358 52 K HA 0.526 4.846 4.320 0.001 0.000 0.260 52 K C -1.506 175.166 176.600 0.121 0.000 0.956 52 K CA -0.645 55.673 56.287 0.052 0.000 0.834 52 K CB 1.067 33.590 32.500 0.038 0.000 1.102 52 K HN 0.946 nan 8.250 nan 0.000 0.431 53 L N 3.753 125.040 121.223 0.106 0.000 2.367 53 L HA 0.242 4.583 4.340 0.001 0.000 0.275 53 L C 0.319 177.162 176.870 -0.045 0.000 1.129 53 L CA -0.102 54.755 54.840 0.029 0.000 0.839 53 L CB 1.087 43.119 42.059 -0.045 0.000 1.133 53 L HN 0.739 nan 8.230 nan 0.000 0.453 54 T N 0.672 115.169 114.554 -0.096 0.000 2.886 54 T HA 0.563 4.913 4.350 0.001 0.000 0.292 54 T C -0.386 174.225 174.700 -0.149 0.000 1.012 54 T CA -0.867 61.182 62.100 -0.084 0.000 0.982 54 T CB 1.803 70.654 68.868 -0.028 0.000 1.018 54 T HN 0.125 nan 8.240 nan 0.000 0.451 55 I N 3.047 123.539 120.570 -0.131 0.000 2.371 55 I HA 0.215 4.386 4.170 0.001 0.000 0.290 55 I C 1.015 177.083 176.117 -0.082 0.000 1.028 55 I CA -1.040 60.182 61.300 -0.131 0.000 1.345 55 I CB 1.179 39.130 38.000 -0.083 0.000 1.407 55 I HN 0.654 nan 8.210 nan 0.000 0.501 56 V N 7.615 127.469 119.914 -0.099 0.000 2.617 56 V HA 0.098 4.219 4.120 0.001 0.000 0.304 56 V C 1.589 177.654 176.094 -0.048 0.000 1.040 56 V CA 0.799 63.055 62.300 -0.074 0.000 1.149 56 V CB 1.040 32.803 31.823 -0.100 0.000 0.914 56 V HN 1.029 nan 8.190 nan 0.000 0.487 57 G N 5.039 113.827 108.800 -0.021 0.000 2.491 57 G HA2 -0.272 3.689 3.960 0.001 0.000 0.218 57 G HA3 -0.272 3.689 3.960 0.001 0.000 0.218 57 G C 0.846 175.743 174.900 -0.005 0.000 1.180 57 G CA 1.047 46.144 45.100 -0.005 0.000 0.774 57 G HN 1.010 nan 8.290 nan 0.000 0.562 58 D N -0.728 119.672 120.400 -0.001 0.000 2.340 58 D HA 0.246 4.887 4.640 0.001 0.000 0.220 58 D C 1.643 177.934 176.300 -0.015 0.000 1.039 58 D CA 0.509 54.511 54.000 0.004 0.000 0.866 58 D CB -0.652 40.163 40.800 0.024 0.000 0.913 58 D HN 0.581 nan 8.370 nan 0.000 0.523 59 G N 0.207 108.979 108.800 -0.047 0.000 2.221 59 G HA2 -0.321 3.640 3.960 0.001 0.000 0.265 59 G HA3 -0.321 3.640 3.960 0.001 0.000 0.265 59 G C -0.034 174.793 174.900 -0.120 0.000 1.041 59 G CA 0.413 45.461 45.100 -0.085 0.000 0.807 59 G HN 0.490 nan 8.290 nan 0.000 0.502 60 K N -1.947 118.385 120.400 -0.114 0.000 2.350 60 K HA 0.618 4.938 4.320 0.001 0.000 0.241 60 K C 0.588 177.098 176.600 -0.149 0.000 0.994 60 K CA -1.117 55.119 56.287 -0.085 0.000 0.839 60 K CB 1.247 33.770 32.500 0.038 0.000 1.244 60 K HN -0.007 nan 8.250 nan 0.000 0.443 61 Y N 0.351 120.675 120.300 0.040 0.000 2.176 61 Y HA 0.111 4.661 4.550 0.001 0.000 0.291 61 Y C 1.096 177.042 175.900 0.076 0.000 1.122 61 Y CA 1.013 59.137 58.100 0.040 0.000 1.128 61 Y CB 0.568 39.053 38.460 0.041 0.000 1.005 61 Y HN 0.757 nan 8.280 nan 0.000 0.509 62 G N -0.542 108.432 108.800 0.290 0.000 2.151 62 G HA2 0.462 4.422 3.960 0.001 0.000 0.183 62 G HA3 0.462 4.422 3.960 0.001 0.000 0.183 62 G C -1.722 173.431 174.900 0.423 0.000 1.472 62 G CA -0.437 44.850 45.100 0.312 0.000 1.060 62 G HN 0.416 nan 8.290 nan 0.000 0.641 63 A N 2.731 125.778 122.820 0.379 0.000 2.475 63 A HA 0.933 5.253 4.320 0.001 0.000 0.301 63 A C -0.158 177.355 177.584 -0.119 0.000 1.059 63 A CA -0.836 51.320 52.037 0.199 0.000 0.710 63 A CB 1.834 20.890 19.000 0.093 0.000 1.288 63 A HN 0.873 nan 8.150 nan 0.000 0.408 64 R N 1.550 121.643 120.500 -0.679 0.000 2.312 64 R HA 0.212 4.553 4.340 0.001 0.000 0.311 64 R C -1.021 175.022 176.300 -0.428 0.000 1.004 64 R CA -0.437 55.091 56.100 -0.953 0.000 0.902 64 R CB 0.760 30.119 30.300 -1.570 0.000 1.073 64 R HN 0.901 nan 8.270 nan 0.000 0.457 65 D N 2.648 122.876 120.400 -0.287 0.000 2.345 65 D HA 0.047 4.687 4.640 0.001 0.000 0.247 65 D C 0.531 176.741 176.300 -0.149 0.000 1.108 65 D CA 0.140 54.045 54.000 -0.158 0.000 0.894 65 D CB 1.581 42.324 40.800 -0.094 0.000 1.203 65 D HN 0.683 nan 8.370 nan 0.000 0.430 66 A N 3.407 126.165 122.820 -0.103 0.000 2.119 66 A HA -0.126 4.195 4.320 0.001 0.000 0.217 66 A C 1.514 179.061 177.584 -0.062 0.000 1.153 66 A CA 1.150 53.138 52.037 -0.082 0.000 0.692 66 A CB 0.098 19.062 19.000 -0.059 0.000 0.799 66 A HN 0.642 nan 8.150 nan 0.000 0.458 67 D N -1.382 118.985 120.400 -0.056 0.000 2.735 67 D HA -0.053 4.588 4.640 0.001 0.000 0.267 67 D C 2.197 178.473 176.300 -0.041 0.000 1.081 67 D CA 1.844 55.820 54.000 -0.040 0.000 0.980 67 D CB 0.056 40.838 40.800 -0.030 0.000 1.129 67 D HN 0.338 nan 8.370 nan 0.000 0.459 68 T N -1.823 112.704 114.554 -0.045 0.000 3.023 68 T HA 0.033 4.383 4.350 0.001 0.000 0.266 68 T C 0.892 175.565 174.700 -0.046 0.000 1.093 68 T CA 0.548 62.626 62.100 -0.038 0.000 1.129 68 T CB 0.020 68.869 68.868 -0.031 0.000 0.899 68 T HN 0.081 nan 8.240 nan 0.000 0.491 69 K N 0.292 120.644 120.400 -0.080 0.000 3.407 69 K HA -0.138 4.182 4.320 0.001 0.000 0.312 69 K C -0.170 176.368 176.600 -0.103 0.000 1.302 69 K CA 0.562 56.782 56.287 -0.111 0.000 0.931 69 K CB -2.582 29.884 32.500 -0.056 0.000 1.257 69 K HN 0.544 nan 8.250 nan 0.000 0.454 70 I N 0.720 121.256 120.570 -0.056 0.000 2.365 70 I HA 0.160 4.331 4.170 0.001 0.000 0.291 70 I C 0.759 176.916 176.117 0.067 0.000 1.004 70 I CA -0.650 60.694 61.300 0.073 0.000 1.311 70 I CB 0.369 38.406 38.000 0.062 0.000 1.401 70 I HN -0.040 nan 8.210 nan 0.000 0.491 71 W N 6.264 127.709 121.300 0.240 0.000 2.216 71 W HA 0.132 4.793 4.660 0.001 0.000 0.326 71 W C 0.561 177.177 176.519 0.161 0.000 1.319 71 W CA -0.080 57.343 57.345 0.130 0.000 1.213 71 W CB 0.375 29.822 29.460 -0.022 0.000 1.171 71 W HN 0.539 nan 8.180 nan 0.000 0.557 72 N N 1.757 120.662 118.700 0.342 0.000 2.563 72 N HA 0.779 5.520 4.740 0.001 0.000 0.288 72 N C 0.513 176.145 175.510 0.204 0.000 1.246 72 N CA 0.040 53.228 53.050 0.231 0.000 0.946 72 N CB 0.333 38.907 38.487 0.144 0.000 1.213 72 N HN 0.703 nan 8.380 nan 0.000 0.578 73 G N -0.583 108.291 108.800 0.123 0.000 2.601 73 G HA2 -0.309 3.651 3.960 0.001 0.000 0.252 73 G HA3 -0.309 3.651 3.960 0.001 0.000 0.252 73 G C 0.607 175.525 174.900 0.030 0.000 1.294 73 G CA 0.482 45.622 45.100 0.066 0.000 0.912 73 G HN 0.657 nan 8.290 nan 0.000 0.574 74 M N -0.506 119.090 119.600 -0.007 0.000 2.175 74 M HA -0.059 4.422 4.480 0.001 0.000 0.264 74 M C 2.789 179.038 176.300 -0.086 0.000 1.063 74 M CA 1.868 57.139 55.300 -0.047 0.000 1.119 74 M CB -0.437 32.132 32.600 -0.052 0.000 1.377 74 M HN 0.380 nan 8.290 nan 0.000 0.415 75 V N 0.252 120.117 119.914 -0.081 0.000 2.332 75 V HA -0.215 3.906 4.120 0.001 0.000 0.248 75 V C 2.561 178.460 176.094 -0.325 0.000 1.055 75 V CA 2.204 64.354 62.300 -0.250 0.000 1.038 75 V CB -1.700 29.942 31.823 -0.301 0.000 0.651 75 V HN 0.632 nan 8.190 nan 0.000 0.450 76 G N -0.693 108.035 108.800 -0.119 0.000 2.418 76 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 76 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 76 G C 1.466 176.259 174.900 -0.177 0.000 1.158 76 G CA 0.765 45.783 45.100 -0.136 0.000 0.771 76 G HN 0.565 nan 8.290 nan 0.000 0.545 77 E N -0.165 119.996 120.200 -0.065 0.000 2.268 77 E HA 0.008 4.359 4.350 0.001 0.000 0.195 77 E C 2.489 179.028 176.600 -0.102 0.000 0.995 77 E CA 0.274 56.653 56.400 -0.035 0.000 0.836 77 E CB -0.062 29.622 29.700 -0.026 0.000 0.763 77 E HN 0.433 nan 8.360 nan 0.000 0.491 78 L N 0.283 121.391 121.223 -0.192 0.000 2.102 78 L HA -0.079 4.262 4.340 0.001 0.000 0.202 78 L C 2.608 179.323 176.870 -0.259 0.000 1.076 78 L CA 0.579 55.290 54.840 -0.214 0.000 0.761 78 L CB -0.435 41.471 42.059 -0.256 0.000 0.921 78 L HN 0.101 nan 8.230 nan 0.000 0.444 79 V N -3.881 115.778 119.914 -0.425 0.000 2.809 79 V HA -0.193 3.928 4.120 0.001 0.000 0.256 79 V C 1.484 177.374 176.094 -0.340 0.000 1.080 79 V CA 1.149 63.162 62.300 -0.478 0.000 1.102 79 V CB -0.968 30.426 31.823 -0.714 0.000 0.705 79 V HN 0.334 nan 8.190 nan 0.000 0.475 80 Y N 1.720 121.998 120.300 -0.038 0.000 2.555 80 Y HA 0.666 5.216 4.550 0.001 0.000 0.259 80 Y C 1.878 177.764 175.900 -0.023 0.000 1.179 80 Y CA -1.085 57.007 58.100 -0.013 0.000 1.230 80 Y CB -0.234 38.233 38.460 0.011 0.000 1.146 80 Y HN 0.379 nan 8.280 nan 0.000 0.526 81 G N 0.870 109.696 108.800 0.043 0.000 2.221 81 G HA2 -0.353 3.607 3.960 0.001 0.000 0.265 81 G HA3 -0.353 3.607 3.960 0.001 0.000 0.265 81 G C 0.999 175.908 174.900 0.016 0.000 1.041 81 G CA 0.610 45.717 45.100 0.011 0.000 0.807 81 G HN 0.479 nan 8.290 nan 0.000 0.502 82 K N -0.577 119.834 120.400 0.019 0.000 2.352 82 K HA 0.564 4.885 4.320 0.001 0.000 0.194 82 K C 1.087 177.680 176.600 -0.011 0.000 1.038 82 K CA 0.947 57.244 56.287 0.016 0.000 1.023 82 K CB 0.609 33.133 32.500 0.040 0.000 0.840 82 K HN 0.809 nan 8.250 nan 0.000 0.519 83 A N 0.186 122.985 122.820 -0.035 0.000 2.587 83 A HA 0.296 4.617 4.320 0.001 0.000 0.293 83 A C -0.783 176.755 177.584 -0.077 0.000 1.087 83 A CA -0.740 51.266 52.037 -0.051 0.000 0.692 83 A CB 1.247 20.213 19.000 -0.056 0.000 1.291 83 A HN -0.034 nan 8.150 nan 0.000 0.407 84 D N -0.071 120.278 120.400 -0.085 0.000 2.277 84 D HA 0.170 4.811 4.640 0.001 0.000 0.209 84 D C 0.058 176.275 176.300 -0.139 0.000 0.970 84 D CA 1.288 55.218 54.000 -0.117 0.000 0.874 84 D CB 0.666 41.383 40.800 -0.137 0.000 0.982 84 D HN 0.470 nan 8.370 nan 0.000 0.504 85 I N -0.177 120.319 120.570 -0.124 0.000 2.827 85 I HA 0.404 4.574 4.170 0.001 0.000 0.298 85 I C -1.901 174.161 176.117 -0.091 0.000 1.235 85 I CA -0.819 60.409 61.300 -0.121 0.000 1.021 85 I CB 2.280 40.200 38.000 -0.133 0.000 1.259 85 I HN -0.224 nan 8.210 nan 0.000 0.427 86 A N 8.047 130.816 122.820 -0.085 0.000 2.267 86 A HA 0.716 5.037 4.320 0.001 0.000 0.315 86 A C -0.885 176.689 177.584 -0.017 0.000 1.297 86 A CA -0.364 51.639 52.037 -0.057 0.000 0.865 86 A CB 0.240 19.203 19.000 -0.061 0.000 1.165 86 A HN 0.580 nan 8.150 nan 0.000 0.513 87 I N 2.862 123.411 120.570 -0.034 0.000 2.460 87 I HA 0.577 4.748 4.170 0.001 0.000 0.277 87 I C 0.307 176.401 176.117 -0.037 0.000 1.057 87 I CA 0.188 61.461 61.300 -0.045 0.000 1.179 87 I CB 0.995 38.935 38.000 -0.100 0.000 1.329 87 I HN 0.749 nan 8.210 nan 0.000 0.478 88 A N 7.304 130.146 122.820 0.038 0.000 2.586 88 A HA 0.693 5.014 4.320 0.001 0.000 0.290 88 A C -2.784 174.843 177.584 0.071 0.000 1.086 88 A CA -1.025 51.017 52.037 0.009 0.000 0.665 88 A CB 1.282 20.257 19.000 -0.042 0.000 1.279 88 A HN 0.301 nan 8.150 nan 0.000 0.423 89 P HA 0.237 nan 4.420 nan 0.000 0.238 89 P C -0.723 176.252 177.300 -0.542 0.000 1.729 89 P CA 0.250 62.796 63.100 -0.923 0.000 1.055 89 P CB -0.477 30.081 31.700 -1.905 0.000 1.980 90 L N 2.273 123.500 121.223 0.006 0.000 2.257 90 L HA 0.319 4.659 4.340 0.001 0.000 0.290 90 L C 0.068 177.036 176.870 0.163 0.000 1.044 90 L CA 0.076 55.028 54.840 0.186 0.000 0.810 90 L CB 0.732 42.993 42.059 0.337 0.000 1.193 90 L HN -0.049 nan 8.230 nan 0.000 0.425 91 T N 6.490 121.081 114.554 0.062 0.000 2.834 91 T HA 0.302 4.653 4.350 0.001 0.000 0.298 91 T C 0.580 175.062 174.700 -0.363 0.000 0.966 91 T CA 0.052 62.096 62.100 -0.094 0.000 1.141 91 T CB -0.074 68.722 68.868 -0.120 0.000 0.905 91 T HN 0.419 nan 8.240 nan 0.000 0.535 92 I N 4.698 124.881 120.570 -0.645 0.000 2.494 92 I HA 0.171 4.342 4.170 0.001 0.000 0.289 92 I C 1.113 176.947 176.117 -0.472 0.000 1.106 92 I CA 0.032 60.710 61.300 -1.036 0.000 1.369 92 I CB -0.143 37.357 38.000 -0.833 0.000 1.410 92 I HN 0.695 nan 8.210 nan 0.000 0.523 93 T N 2.774 117.156 114.554 -0.287 0.000 2.903 93 T HA 0.322 4.673 4.350 0.001 0.000 0.299 93 T C 0.499 175.217 174.700 0.029 0.000 1.093 93 T CA -0.917 61.137 62.100 -0.076 0.000 1.002 93 T CB 1.937 70.807 68.868 0.002 0.000 1.127 93 T HN 0.371 nan 8.240 nan 0.000 0.488 94 L N 2.898 124.139 121.223 0.029 0.000 1.990 94 L HA -0.077 4.264 4.340 0.001 0.000 0.213 94 L C 2.638 179.573 176.870 0.109 0.000 1.072 94 L CA 2.735 57.609 54.840 0.057 0.000 0.755 94 L CB -0.964 41.115 42.059 0.034 0.000 0.889 94 L HN 0.801 nan 8.230 nan 0.000 0.432 95 V N -2.656 117.342 119.914 0.140 0.000 2.490 95 V HA -0.192 3.929 4.120 0.001 0.000 0.250 95 V C 2.547 178.824 176.094 0.306 0.000 1.061 95 V CA 1.842 64.280 62.300 0.230 0.000 1.064 95 V CB -1.055 30.916 31.823 0.247 0.000 0.670 95 V HN 0.478 nan 8.190 nan 0.000 0.461 96 R N 0.303 120.952 120.500 0.248 0.000 2.093 96 R HA -0.018 4.323 4.340 0.001 0.000 0.224 96 R C 2.371 178.725 176.300 0.090 0.000 1.101 96 R CA 1.311 57.484 56.100 0.122 0.000 0.979 96 R CB -0.264 30.215 30.300 0.297 0.000 0.877 96 R HN 0.583 nan 8.270 nan 0.000 0.441 97 E N 1.309 121.648 120.200 0.232 0.000 2.268 97 E HA -0.163 4.188 4.350 0.001 0.000 0.195 97 E C 1.229 177.858 176.600 0.048 0.000 0.995 97 E CA 1.135 57.645 56.400 0.183 0.000 0.836 97 E CB 0.154 29.982 29.700 0.213 0.000 0.763 97 E HN 0.300 nan 8.360 nan 0.000 0.491 98 E N -0.781 119.450 120.200 0.052 0.000 2.204 98 E HA -0.126 4.224 4.350 0.001 0.000 0.194 98 E C 1.818 178.407 176.600 -0.018 0.000 0.989 98 E CA 1.333 57.755 56.400 0.038 0.000 0.824 98 E CB 0.262 30.016 29.700 0.091 0.000 0.756 98 E HN 0.385 nan 8.360 nan 0.000 0.477 99 V N -1.560 118.289 119.914 -0.109 0.000 3.455 99 V HA 0.253 4.374 4.120 0.001 0.000 0.250 99 V C 0.811 176.726 176.094 -0.298 0.000 1.230 99 V CA -0.218 61.950 62.300 -0.221 0.000 1.105 99 V CB -0.230 31.343 31.823 -0.416 0.000 0.850 99 V HN 0.118 nan 8.190 nan 0.000 0.461 100 I N -2.598 117.773 120.570 -0.330 0.000 3.042 100 I HA 0.737 4.908 4.170 0.001 0.000 0.310 100 I C -1.523 174.389 176.117 -0.343 0.000 1.117 100 I CA -0.840 60.236 61.300 -0.373 0.000 1.003 100 I CB 2.122 39.811 38.000 -0.519 0.000 1.228 100 I HN -0.214 nan 8.210 nan 0.000 0.443 101 D N 2.315 122.523 120.400 -0.320 0.000 2.177 101 D HA 0.490 5.131 4.640 0.001 0.000 0.247 101 D C -1.193 174.913 176.300 -0.323 0.000 1.063 101 D CA 0.282 54.153 54.000 -0.215 0.000 0.867 101 D CB 1.572 42.301 40.800 -0.119 0.000 1.168 101 D HN 0.266 nan 8.370 nan 0.000 0.445 102 F N 0.733 120.666 119.950 -0.028 0.000 2.450 102 F HA 0.223 4.751 4.527 0.001 0.000 0.332 102 F C 1.285 177.092 175.800 0.011 0.000 1.093 102 F CA -0.796 57.201 58.000 -0.005 0.000 1.003 102 F CB 1.328 40.323 39.000 -0.007 0.000 1.151 102 F HN 0.135 nan 8.300 nan 0.000 0.474 103 S N 2.742 118.591 115.700 0.248 0.000 2.617 103 S HA 0.308 4.778 4.470 0.001 0.000 0.259 103 S C 0.023 174.723 174.600 0.167 0.000 1.301 103 S CA -1.008 57.298 58.200 0.176 0.000 0.984 103 S CB 0.498 63.803 63.200 0.176 0.000 0.954 103 S HN 0.393 nan 8.310 nan 0.000 0.572 104 K N 1.840 122.307 120.400 0.111 0.000 2.380 104 K HA 0.244 4.565 4.320 0.001 0.000 0.267 104 K C -2.356 174.291 176.600 0.078 0.000 0.990 104 K CA -1.795 54.533 56.287 0.067 0.000 0.946 104 K CB -0.524 32.004 32.500 0.047 0.000 0.937 104 K HN 0.548 nan 8.250 nan 0.000 0.491 105 P HA -0.018 nan 4.420 nan 0.000 0.267 105 P C 0.258 177.557 177.300 -0.001 0.000 1.205 105 P CA 0.059 63.106 63.100 -0.088 0.000 0.765 105 P CB 0.053 31.643 31.700 -0.184 0.000 0.828 106 F N 1.467 121.474 119.950 0.094 0.000 2.743 106 F HA 0.421 4.949 4.527 0.001 0.000 0.297 106 F C 0.651 176.538 175.800 0.144 0.000 1.131 106 F CA -0.230 57.848 58.000 0.131 0.000 1.426 106 F CB 0.043 39.157 39.000 0.190 0.000 1.116 106 F HN 0.115 nan 8.300 nan 0.000 0.583 107 M N 0.431 119.855 119.600 -0.294 0.000 2.421 107 M HA 0.480 4.960 4.480 0.001 0.000 0.287 107 M C -1.431 174.665 176.300 -0.339 0.000 1.183 107 M CA -0.385 54.793 55.300 -0.203 0.000 0.916 107 M CB 2.131 34.664 32.600 -0.111 0.000 1.701 107 M HN -0.100 nan 8.290 nan 0.000 0.470 108 S N 4.871 120.410 115.700 -0.269 0.000 2.565 108 S HA 0.903 5.374 4.470 0.001 0.000 0.290 108 S C -1.079 173.320 174.600 -0.335 0.000 1.150 108 S CA -0.820 57.197 58.200 -0.305 0.000 1.058 108 S CB 1.563 64.640 63.200 -0.204 0.000 1.032 108 S HN 0.592 nan 8.310 nan 0.000 0.510 109 L N -0.870 120.131 121.223 -0.369 0.000 2.892 109 L HA 1.025 5.366 4.340 0.001 0.000 0.269 109 L C -0.414 176.277 176.870 -0.298 0.000 1.058 109 L CA -0.735 53.901 54.840 -0.341 0.000 0.923 109 L CB 0.840 42.630 42.059 -0.448 0.000 1.518 109 L HN 0.799 nan 8.230 nan 0.000 0.402 110 G N -0.315 108.333 108.800 -0.253 0.000 2.684 110 G HA2 0.644 4.605 3.960 0.001 0.000 0.290 110 G HA3 0.644 4.605 3.960 0.001 0.000 0.290 110 G C -1.402 173.347 174.900 -0.252 0.000 1.425 110 G CA -0.841 44.103 45.100 -0.260 0.000 0.822 110 G HN 0.642 nan 8.290 nan 0.000 0.482 111 I N 1.752 122.127 120.570 -0.326 0.000 2.556 111 I HA 0.324 4.494 4.170 0.001 0.000 0.284 111 I C 0.848 176.865 176.117 -0.168 0.000 1.114 111 I CA 0.205 61.340 61.300 -0.274 0.000 1.418 111 I CB 1.175 38.919 38.000 -0.426 0.000 1.394 111 I HN 0.571 nan 8.210 nan 0.000 0.552 112 S N 6.524 122.161 115.700 -0.104 0.000 2.704 112 S HA 0.728 5.198 4.470 0.001 0.000 0.296 112 S C -0.699 173.876 174.600 -0.042 0.000 1.138 112 S CA -0.943 57.221 58.200 -0.061 0.000 0.875 112 S CB 1.851 65.027 63.200 -0.040 0.000 1.151 112 S HN 0.394 nan 8.310 nan 0.000 0.500 113 I N 1.546 122.101 120.570 -0.025 0.000 2.339 113 I HA 0.377 4.547 4.170 0.001 0.000 0.290 113 I C -0.207 175.915 176.117 0.007 0.000 0.994 113 I CA -0.418 60.869 61.300 -0.021 0.000 1.191 113 I CB 1.604 39.583 38.000 -0.035 0.000 1.343 113 I HN 0.609 nan 8.210 nan 0.000 0.458 114 M N 8.463 128.083 119.600 0.034 0.000 2.209 114 M HA 0.618 5.098 4.480 0.001 0.000 0.355 114 M C -0.976 175.373 176.300 0.082 0.000 1.171 114 M CA -0.481 54.873 55.300 0.090 0.000 1.069 114 M CB 1.084 33.792 32.600 0.181 0.000 1.622 114 M HN 0.623 nan 8.290 nan 0.000 0.459 115 I N 1.151 121.762 120.570 0.070 0.000 2.892 115 I HA 0.622 4.793 4.170 0.001 0.000 0.306 115 I C -0.979 175.181 176.117 0.071 0.000 1.078 115 I CA -1.231 60.104 61.300 0.059 0.000 1.032 115 I CB 1.806 39.825 38.000 0.031 0.000 1.229 115 I HN 0.582 nan 8.210 nan 0.000 0.435 116 K N 3.182 123.625 120.400 0.072 0.000 2.350 116 K HA 0.220 4.541 4.320 0.001 0.000 0.279 116 K C -0.422 176.206 176.600 0.048 0.000 1.027 116 K CA -0.007 56.319 56.287 0.065 0.000 0.969 116 K CB 0.631 33.171 32.500 0.068 0.000 0.954 116 K HN 0.575 nan 8.250 nan 0.000 0.474 117 K N 2.430 122.856 120.400 0.043 0.000 2.511 117 K HA 0.046 4.367 4.320 0.001 0.000 0.280 117 K C 0.765 177.383 176.600 0.029 0.000 1.008 117 K CA 1.196 57.503 56.287 0.034 0.000 1.050 117 K CB 0.244 32.763 32.500 0.031 0.000 0.889 117 K HN 0.934 nan 8.250 nan 0.000 0.484 118 G N 2.116 110.930 108.800 0.024 0.000 2.213 118 G HA2 -0.237 3.724 3.960 0.001 0.000 0.226 118 G HA3 -0.237 3.724 3.960 0.001 0.000 0.226 118 G C 0.189 175.100 174.900 0.018 0.000 0.992 118 G CA -0.112 45.000 45.100 0.020 0.000 0.632 118 G HN 0.578 nan 8.290 nan 0.000 0.511 119 T N 4.042 118.609 114.554 0.021 0.000 2.853 119 T HA 0.442 4.792 4.350 0.001 0.000 0.298 119 T C -1.553 173.151 174.700 0.008 0.000 0.978 119 T CA 0.257 62.368 62.100 0.018 0.000 1.152 119 T CB 1.567 70.448 68.868 0.022 0.000 0.914 119 T HN 0.224 nan 8.240 nan 0.000 0.539 120 P HA 0.294 nan 4.420 nan 0.000 0.225 120 P C -0.784 176.508 177.300 -0.014 0.000 1.768 120 P CA -0.030 63.068 63.100 -0.003 0.000 0.943 120 P CB -0.211 31.488 31.700 -0.002 0.000 1.936 121 I N 0.786 121.345 120.570 -0.017 0.000 2.647 121 I HA 0.266 4.437 4.170 0.001 0.000 0.295 121 I C 0.883 176.982 176.117 -0.029 0.000 1.078 121 I CA -0.557 60.723 61.300 -0.033 0.000 1.048 121 I CB 2.783 40.754 38.000 -0.049 0.000 1.239 121 I HN 0.057 nan 8.210 nan 0.000 0.421 122 E N 1.900 122.079 120.200 -0.036 0.000 2.665 122 E HA 0.123 4.474 4.350 0.001 0.000 0.225 122 E C -0.199 176.380 176.600 -0.035 0.000 0.922 122 E CA 0.097 56.480 56.400 -0.028 0.000 1.242 122 E CB 1.446 31.133 29.700 -0.021 0.000 1.197 122 E HN 0.521 nan 8.360 nan 0.000 0.581 123 S N -1.167 114.503 115.700 -0.050 0.000 2.570 123 S HA 0.531 5.002 4.470 0.001 0.000 0.270 123 S C 0.118 174.673 174.600 -0.075 0.000 1.149 123 S CA 0.056 58.227 58.200 -0.049 0.000 0.837 123 S CB 1.542 64.719 63.200 -0.039 0.000 1.124 123 S HN 0.040 nan 8.310 nan 0.000 0.465 124 A N 1.780 124.566 122.820 -0.057 0.000 2.015 124 A HA 0.022 4.342 4.320 0.001 0.000 0.219 124 A C 1.811 179.347 177.584 -0.080 0.000 1.163 124 A CA 1.729 53.725 52.037 -0.069 0.000 0.646 124 A CB -0.811 18.201 19.000 0.021 0.000 0.806 124 A HN 0.930 nan 8.150 nan 0.000 0.448 125 E N 0.055 120.227 120.200 -0.047 0.000 2.077 125 E HA -0.246 4.104 4.350 0.001 0.000 0.193 125 E C 1.181 177.742 176.600 -0.065 0.000 0.989 125 E CA 1.430 57.808 56.400 -0.038 0.000 0.800 125 E CB -0.135 29.553 29.700 -0.021 0.000 0.746 125 E HN 0.536 nan 8.360 nan 0.000 0.452 126 D N 0.688 121.041 120.400 -0.077 0.000 2.104 126 D HA -0.180 4.460 4.640 0.001 0.000 0.194 126 D C 2.132 178.355 176.300 -0.129 0.000 0.994 126 D CA 0.936 54.886 54.000 -0.084 0.000 0.830 126 D CB -0.368 40.387 40.800 -0.074 0.000 0.959 126 D HN 0.241 nan 8.370 nan 0.000 0.452 127 L N 0.911 121.999 121.223 -0.225 0.000 2.042 127 L HA -0.184 4.157 4.340 0.001 0.000 0.210 127 L C 2.489 179.162 176.870 -0.327 0.000 1.076 127 L CA 1.472 56.068 54.840 -0.406 0.000 0.749 127 L CB -0.550 41.004 42.059 -0.841 0.000 0.893 127 L HN 0.093 nan 8.230 nan 0.000 0.432 128 S N -0.714 114.853 115.700 -0.220 0.000 2.447 128 S HA -0.152 4.318 4.470 0.001 0.000 0.233 128 S C 1.694 176.274 174.600 -0.032 0.000 1.006 128 S CA 0.710 58.873 58.200 -0.062 0.000 0.957 128 S CB -0.238 62.961 63.200 -0.002 0.000 0.773 128 S HN 0.391 nan 8.310 nan 0.000 0.507 129 K N 1.003 121.373 120.400 -0.050 0.000 2.417 129 K HA 0.178 4.499 4.320 0.001 0.000 0.196 129 K C 0.363 176.942 176.600 -0.035 0.000 1.023 129 K CA -0.023 56.246 56.287 -0.031 0.000 1.122 129 K CB 0.222 32.705 32.500 -0.029 0.000 0.850 129 K HN 0.730 nan 8.250 nan 0.000 0.521 130 Q N -2.260 117.510 119.800 -0.050 0.000 2.831 130 Q HA 0.347 4.687 4.340 0.001 0.000 0.322 130 Q C 0.062 176.016 176.000 -0.077 0.000 0.923 130 Q CA -0.879 54.896 55.803 -0.046 0.000 0.767 130 Q CB 1.137 29.853 28.738 -0.035 0.000 1.469 130 Q HN -0.048 nan 8.270 nan 0.000 0.496 131 T N -4.306 110.208 114.554 -0.067 0.000 3.123 131 T HA 0.138 4.489 4.350 0.001 0.000 0.266 131 T C 1.026 175.711 174.700 -0.025 0.000 0.873 131 T CA 0.256 62.294 62.100 -0.103 0.000 0.854 131 T CB -0.112 68.724 68.868 -0.052 0.000 1.254 131 T HN 0.626 nan 8.240 nan 0.000 0.570 132 E N 1.310 121.507 120.200 -0.005 0.000 2.130 132 E HA -0.050 4.300 4.350 0.001 0.000 0.196 132 E C -0.071 176.550 176.600 0.035 0.000 0.998 132 E CA 0.854 57.264 56.400 0.016 0.000 0.806 132 E CB -0.073 29.634 29.700 0.011 0.000 0.738 132 E HN 0.575 nan 8.360 nan 0.000 0.459 133 I N 1.353 121.945 120.570 0.037 0.000 2.315 133 I HA 0.219 4.390 4.170 0.001 0.000 0.291 133 I C 0.077 176.261 176.117 0.112 0.000 1.006 133 I CA -0.731 60.611 61.300 0.070 0.000 1.265 133 I CB 1.479 39.509 38.000 0.049 0.000 1.387 133 I HN 0.040 nan 8.210 nan 0.000 0.475 134 A N 7.097 130.009 122.820 0.154 0.000 2.351 134 A HA 0.575 4.895 4.320 0.001 0.000 0.257 134 A C -0.896 176.779 177.584 0.151 0.000 1.087 134 A CA 0.085 52.240 52.037 0.197 0.000 0.798 134 A CB 0.255 19.436 19.000 0.302 0.000 1.033 134 A HN 0.710 nan 8.150 nan 0.000 0.488 135 Y N -1.455 118.870 120.300 0.041 0.000 2.519 135 Y HA 0.743 5.294 4.550 0.001 0.000 0.336 135 Y C -0.044 175.838 175.900 -0.030 0.000 1.089 135 Y CA -0.506 57.470 58.100 -0.208 0.000 1.025 135 Y CB 0.837 39.190 38.460 -0.179 0.000 1.318 135 Y HN 1.066 nan 8.280 nan 0.000 0.452 136 G N 0.380 109.210 108.800 0.049 0.000 2.721 136 G HA2 0.626 4.587 3.960 0.001 0.000 0.296 136 G HA3 0.626 4.587 3.960 0.001 0.000 0.296 136 G C -1.226 173.887 174.900 0.357 0.000 1.383 136 G CA -0.422 44.770 45.100 0.154 0.000 0.788 136 G HN 1.115 nan 8.290 nan 0.000 0.500 137 T N -2.495 112.356 114.554 0.495 0.000 2.762 137 T HA 0.698 5.048 4.350 0.001 0.000 0.272 137 T C -0.337 174.765 174.700 0.669 0.000 0.982 137 T CA -0.660 61.758 62.100 0.530 0.000 1.013 137 T CB 1.325 70.481 68.868 0.479 0.000 1.309 137 T HN 0.743 nan 8.240 nan 0.000 0.572 138 L N 1.377 122.911 121.223 0.518 0.000 2.461 138 L HA 0.309 4.650 4.340 0.001 0.000 0.272 138 L C 1.250 178.305 176.870 0.307 0.000 1.197 138 L CA 0.354 55.443 54.840 0.416 0.000 0.836 138 L CB 0.345 42.591 42.059 0.313 0.000 1.105 138 L HN 0.861 nan 8.230 nan 0.000 0.477 139 D N 0.080 120.616 120.400 0.227 0.000 2.348 139 D HA -0.016 4.625 4.640 0.001 0.000 0.216 139 D C -0.048 176.250 176.300 -0.003 0.000 0.970 139 D CA 0.995 55.039 54.000 0.073 0.000 0.889 139 D CB 0.258 41.119 40.800 0.102 0.000 0.912 139 D HN 0.573 nan 8.370 nan 0.000 0.524 140 S N -2.360 113.378 115.700 0.064 0.000 2.588 140 S HA 0.742 5.213 4.470 0.001 0.000 0.275 140 S C 0.333 174.979 174.600 0.078 0.000 1.130 140 S CA -0.188 58.041 58.200 0.049 0.000 0.855 140 S CB 2.091 65.325 63.200 0.057 0.000 1.116 140 S HN 0.369 nan 8.310 nan 0.000 0.472 141 G N 1.381 110.216 108.800 0.059 0.000 2.545 141 G HA2 -0.164 3.796 3.960 0.001 0.000 0.216 141 G HA3 -0.164 3.796 3.960 0.001 0.000 0.216 141 G C 0.734 175.666 174.900 0.052 0.000 1.314 141 G CA 0.275 45.416 45.100 0.069 0.000 0.906 141 G HN 1.520 nan 8.290 nan 0.000 0.563 142 S N -0.932 114.791 115.700 0.037 0.000 2.359 142 S HA -0.119 4.351 4.470 0.001 0.000 0.224 142 S C 2.587 177.212 174.600 0.042 0.000 1.035 142 S CA 2.903 61.111 58.200 0.014 0.000 1.018 142 S CB -0.658 62.516 63.200 -0.044 0.000 0.876 142 S HN 1.004 nan 8.310 nan 0.000 0.448 143 T N 1.329 115.923 114.554 0.068 0.000 2.812 143 T HA -0.023 4.327 4.350 0.001 0.000 0.264 143 T C 1.874 176.756 174.700 0.303 0.000 1.042 143 T CA 1.179 63.364 62.100 0.142 0.000 1.140 143 T CB -0.197 68.760 68.868 0.147 0.000 0.870 143 T HN 0.385 nan 8.240 nan 0.000 0.445 144 K N 0.871 121.411 120.400 0.233 0.000 2.057 144 K HA -0.106 4.215 4.320 0.001 0.000 0.207 144 K C 2.329 178.915 176.600 -0.024 0.000 1.049 144 K CA 1.039 57.442 56.287 0.194 0.000 0.931 144 K CB 0.039 32.587 32.500 0.081 0.000 0.714 144 K HN 0.170 nan 8.250 nan 0.000 0.440 145 E N -0.032 120.150 120.200 -0.031 0.000 2.153 145 E HA -0.191 4.160 4.350 0.001 0.000 0.194 145 E C 1.744 178.264 176.600 -0.132 0.000 0.988 145 E CA 0.845 57.175 56.400 -0.116 0.000 0.811 145 E CB -0.163 29.506 29.700 -0.052 0.000 0.746 145 E HN 0.318 nan 8.360 nan 0.000 0.466 146 F N 0.474 120.311 119.950 -0.188 0.000 2.075 146 F HA -0.211 4.317 4.527 0.002 0.000 0.297 146 F C 1.999 177.594 175.800 -0.342 0.000 1.113 146 F CA 1.449 59.285 58.000 -0.274 0.000 1.218 146 F CB -0.463 38.334 39.000 -0.339 0.000 0.984 146 F HN -0.092 nan 8.300 nan 0.000 0.472 147 F N 0.231 120.081 119.950 -0.167 0.000 2.186 147 F HA -0.063 4.464 4.527 0.001 0.000 0.299 147 F C 2.703 178.031 175.800 -0.787 0.000 1.090 147 F CA 1.417 59.254 58.000 -0.271 0.000 1.307 147 F CB -0.627 38.457 39.000 0.140 0.000 1.019 147 F HN -0.149 nan 8.300 nan 0.000 0.489 148 R N 0.423 120.271 120.500 -1.086 0.000 2.091 148 R HA -0.155 4.186 4.340 0.001 0.000 0.238 148 R C 1.931 177.835 176.300 -0.660 0.000 1.136 148 R CA 1.558 56.758 56.100 -1.501 0.000 0.959 148 R CB -0.065 29.632 30.300 -1.004 0.000 0.856 148 R HN 0.072 nan 8.270 nan 0.000 0.437 149 R N -0.174 120.051 120.500 -0.458 0.000 2.280 149 R HA 0.151 4.491 4.340 0.001 0.000 0.195 149 R C 0.535 176.652 176.300 -0.305 0.000 0.935 149 R CA 0.052 55.974 56.100 -0.296 0.000 1.033 149 R CB 0.344 30.506 30.300 -0.230 0.000 0.964 149 R HN -0.003 nan 8.270 nan 0.000 0.489 150 S N 0.728 116.167 115.700 -0.435 0.000 2.552 150 S HA 0.002 4.472 4.470 0.001 0.000 0.289 150 S C 0.718 175.191 174.600 -0.211 0.000 1.304 150 S CA 0.137 58.069 58.200 -0.446 0.000 1.063 150 S CB 0.430 63.260 63.200 -0.617 0.000 0.848 150 S HN 0.096 nan 8.310 nan 0.000 0.499 151 K N 3.427 123.725 120.400 -0.169 0.000 2.358 151 K HA 0.256 4.577 4.320 0.001 0.000 0.200 151 K C 0.030 176.598 176.600 -0.054 0.000 1.030 151 K CA 0.020 56.259 56.287 -0.081 0.000 1.097 151 K CB 0.150 32.609 32.500 -0.068 0.000 0.862 151 K HN 0.618 nan 8.250 nan 0.000 0.534 152 I N 1.554 122.077 120.570 -0.078 0.000 2.533 152 I HA -0.070 4.101 4.170 0.001 0.000 0.284 152 I C 1.762 177.884 176.117 0.008 0.000 1.109 152 I CA -0.228 61.051 61.300 -0.035 0.000 1.412 152 I CB 1.156 39.130 38.000 -0.043 0.000 1.396 152 I HN 0.042 nan 8.210 nan 0.000 0.543 153 A N 6.336 129.170 122.820 0.023 0.000 1.893 153 A HA -0.217 4.103 4.320 0.001 0.000 0.222 153 A C 2.160 179.789 177.584 0.075 0.000 1.309 153 A CA 2.555 54.620 52.037 0.046 0.000 0.681 153 A CB -0.945 18.075 19.000 0.035 0.000 0.842 153 A HN 0.619 nan 8.150 nan 0.000 0.468 154 V N -1.354 118.605 119.914 0.075 0.000 2.427 154 V HA -0.139 3.982 4.120 0.001 0.000 0.248 154 V C 2.784 178.984 176.094 0.178 0.000 1.051 154 V CA 2.445 64.807 62.300 0.102 0.000 1.048 154 V CB -1.229 30.640 31.823 0.076 0.000 0.666 154 V HN 0.707 nan 8.190 nan 0.000 0.456 155 F N 0.342 120.405 119.950 0.190 0.000 2.325 155 F HA -0.142 4.386 4.527 0.001 0.000 0.299 155 F C 2.128 178.149 175.800 0.368 0.000 1.090 155 F CA 2.004 60.204 58.000 0.334 0.000 1.392 155 F CB -0.825 38.240 39.000 0.109 0.000 1.053 155 F HN 0.464 nan 8.300 nan 0.000 0.521 156 D N -0.452 120.080 120.400 0.220 0.000 2.144 156 D HA -0.176 4.465 4.640 0.001 0.000 0.200 156 D C 2.126 178.591 176.300 0.275 0.000 0.978 156 D CA 1.485 55.631 54.000 0.244 0.000 0.833 156 D CB -0.434 40.451 40.800 0.142 0.000 0.961 156 D HN 0.466 nan 8.370 nan 0.000 0.470 157 K N -0.664 119.866 120.400 0.217 0.000 2.148 157 K HA -0.088 4.232 4.320 0.001 0.000 0.204 157 K C 2.086 178.840 176.600 0.257 0.000 1.050 157 K CA 0.914 57.316 56.287 0.191 0.000 0.942 157 K CB -0.022 32.560 32.500 0.137 0.000 0.724 157 K HN 0.215 nan 8.250 nan 0.000 0.446 158 M N -0.618 119.181 119.600 0.332 0.000 2.200 158 M HA -0.141 4.339 4.480 0.001 0.000 0.265 158 M C 1.984 178.531 176.300 0.412 0.000 1.066 158 M CA 1.235 56.788 55.300 0.422 0.000 1.127 158 M CB -0.325 32.510 32.600 0.392 0.000 1.379 158 M HN 0.385 nan 8.290 nan 0.000 0.420 159 W N 1.180 122.620 121.300 0.234 0.000 2.381 159 W HA -0.176 4.484 4.660 -0.000 0.000 0.301 159 W C 1.572 178.174 176.519 0.138 0.000 1.205 159 W CA 1.656 59.117 57.345 0.193 0.000 1.285 159 W CB -0.220 29.386 29.460 0.242 0.000 1.133 159 W HN 0.155 nan 8.180 nan 0.000 0.521 160 T N 0.475 115.059 114.554 0.050 0.000 2.720 160 T HA -0.330 4.021 4.350 0.001 0.000 0.268 160 T C 1.332 175.954 174.700 -0.130 0.000 1.037 160 T CA 2.070 64.112 62.100 -0.097 0.000 1.144 160 T CB -0.996 67.897 68.868 0.042 0.000 0.864 160 T HN 0.396 nan 8.240 nan 0.000 0.444 161 Y N 1.586 121.811 120.300 -0.126 0.000 2.114 161 Y HA -0.077 4.473 4.550 0.001 0.000 0.284 161 Y C 2.288 178.006 175.900 -0.304 0.000 1.143 161 Y CA 1.309 59.301 58.100 -0.180 0.000 1.135 161 Y CB -0.454 37.923 38.460 -0.138 0.000 0.980 161 Y HN 0.097 nan 8.280 nan 0.000 0.499 162 M N -0.041 119.230 119.600 -0.549 0.000 2.229 162 M HA -0.173 4.307 4.480 0.001 0.000 0.264 162 M C 2.191 178.113 176.300 -0.631 0.000 1.063 162 M CA 1.591 56.449 55.300 -0.737 0.000 1.114 162 M CB -0.314 32.103 32.600 -0.306 0.000 1.387 162 M HN 0.204 nan 8.290 nan 0.000 0.420 163 R N -0.459 119.635 120.500 -0.677 0.000 2.139 163 R HA -0.100 4.240 4.340 0.001 0.000 0.243 163 R C 1.215 177.315 176.300 -0.332 0.000 1.145 163 R CA 1.365 57.107 56.100 -0.597 0.000 0.976 163 R CB -0.148 29.710 30.300 -0.738 0.000 0.866 163 R HN 0.224 nan 8.270 nan 0.000 0.449 164 S N -1.357 114.107 115.700 -0.393 0.000 2.893 164 S HA 0.285 4.756 4.470 0.001 0.000 0.258 164 S C -0.324 174.074 174.600 -0.336 0.000 1.034 164 S CA -0.426 57.601 58.200 -0.289 0.000 1.167 164 S CB 1.487 64.547 63.200 -0.232 0.000 1.137 164 S HN 0.358 nan 8.310 nan 0.000 0.650 165 A N 1.958 124.462 122.820 -0.527 0.000 2.477 165 A HA 0.489 4.809 4.320 0.001 0.000 0.246 165 A C 0.180 177.581 177.584 -0.305 0.000 1.078 165 A CA 0.390 52.088 52.037 -0.565 0.000 0.770 165 A CB 0.278 18.724 19.000 -0.924 0.000 1.011 165 A HN 0.177 nan 8.150 nan 0.000 0.494 166 E N 2.075 122.157 120.200 -0.197 0.000 2.216 166 E HA 0.435 4.786 4.350 0.001 0.000 0.260 166 E C -2.258 174.293 176.600 -0.081 0.000 0.880 166 E CA -1.350 54.977 56.400 -0.120 0.000 0.765 166 E CB 1.359 31.007 29.700 -0.086 0.000 1.174 166 E HN 0.619 nan 8.360 nan 0.000 0.417 167 P HA 0.091 nan 4.420 nan 0.000 0.273 167 P C -0.216 177.000 177.300 -0.140 0.000 1.250 167 P CA -0.417 62.629 63.100 -0.091 0.000 0.793 167 P CB 0.522 32.177 31.700 -0.074 0.000 1.011 168 S N -0.185 115.438 115.700 -0.128 0.000 2.558 168 S HA 0.066 4.537 4.470 0.001 0.000 0.288 168 S C 0.879 175.355 174.600 -0.207 0.000 1.318 168 S CA -0.158 57.946 58.200 -0.160 0.000 1.056 168 S CB -0.047 63.125 63.200 -0.046 0.000 0.853 168 S HN 0.350 nan 8.310 nan 0.000 0.505 169 V N 2.667 122.355 119.914 -0.376 0.000 3.528 169 V HA 0.484 4.605 4.120 0.001 0.000 0.294 169 V C 0.066 176.040 176.094 -0.201 0.000 1.404 169 V CA -0.347 61.789 62.300 -0.275 0.000 1.065 169 V CB -1.111 30.524 31.823 -0.313 0.000 0.904 169 V HN 0.657 nan 8.190 nan 0.000 0.435 170 F N 1.784 121.783 119.950 0.081 0.000 2.375 170 F HA 0.681 5.208 4.527 0.001 0.000 0.333 170 F C 0.349 176.201 175.800 0.087 0.000 1.104 170 F CA -0.735 57.346 58.000 0.134 0.000 1.149 170 F CB 1.686 40.756 39.000 0.117 0.000 1.190 170 F HN 0.058 nan 8.300 nan 0.000 0.533 171 V N 0.516 120.624 119.914 0.322 0.000 2.864 171 V HA 0.554 4.675 4.120 0.001 0.000 0.314 171 V C 0.332 176.526 176.094 0.167 0.000 1.073 171 V CA -1.082 61.311 62.300 0.154 0.000 0.956 171 V CB 2.041 33.885 31.823 0.035 0.000 1.023 171 V HN 0.827 nan 8.190 nan 0.000 0.435 172 R N 0.941 121.502 120.500 0.101 0.000 2.140 172 R HA 0.190 4.531 4.340 0.001 0.000 0.213 172 R C 0.681 177.043 176.300 0.103 0.000 1.059 172 R CA 1.255 57.413 56.100 0.097 0.000 1.000 172 R CB 0.166 30.504 30.300 0.064 0.000 0.910 172 R HN 0.975 nan 8.270 nan 0.000 0.455 173 T N -4.267 110.340 114.554 0.088 0.000 2.901 173 T HA 0.240 4.591 4.350 0.001 0.000 0.293 173 T C 0.874 175.638 174.700 0.107 0.000 1.084 173 T CA -0.837 61.324 62.100 0.100 0.000 1.008 173 T CB 2.082 70.992 68.868 0.070 0.000 1.170 173 T HN -0.202 nan 8.240 nan 0.000 0.509 174 T N 1.397 116.045 114.554 0.158 0.000 2.684 174 T HA -0.088 4.263 4.350 0.001 0.000 0.267 174 T C 2.425 177.176 174.700 0.085 0.000 1.036 174 T CA 1.804 64.024 62.100 0.200 0.000 1.148 174 T CB -0.916 68.096 68.868 0.240 0.000 0.863 174 T HN 0.862 nan 8.240 nan 0.000 0.436 175 A N 1.283 124.147 122.820 0.073 0.000 1.917 175 A HA -0.221 4.100 4.320 0.001 0.000 0.219 175 A C 2.229 179.805 177.584 -0.014 0.000 1.182 175 A CA 2.081 54.142 52.037 0.040 0.000 0.633 175 A CB -0.657 18.369 19.000 0.044 0.000 0.819 175 A HN 0.620 nan 8.150 nan 0.000 0.448 176 E N -0.849 119.332 120.200 -0.033 0.000 2.106 176 E HA -0.097 4.254 4.350 0.001 0.000 0.192 176 E C 2.123 178.621 176.600 -0.170 0.000 0.984 176 E CA 0.839 57.194 56.400 -0.075 0.000 0.806 176 E CB -0.350 29.321 29.700 -0.048 0.000 0.750 176 E HN 0.553 nan 8.360 nan 0.000 0.458 177 G N 0.516 109.131 108.800 -0.309 0.000 2.418 177 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 177 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 177 G C 1.641 176.284 174.900 -0.428 0.000 1.158 177 G CA 0.852 45.520 45.100 -0.719 0.000 0.771 177 G HN 0.204 nan 8.290 nan 0.000 0.545 178 V N 1.444 121.234 119.914 -0.206 0.000 2.358 178 V HA -0.093 4.028 4.120 0.001 0.000 0.246 178 V C 3.295 179.393 176.094 0.008 0.000 1.047 178 V CA 1.955 64.255 62.300 -0.001 0.000 1.035 178 V CB -0.724 31.139 31.823 0.066 0.000 0.658 178 V HN 0.464 nan 8.190 nan 0.000 0.452 179 A N -0.162 122.642 122.820 -0.027 0.000 1.930 179 A HA -0.219 4.101 4.320 0.001 0.000 0.217 179 A C 2.394 179.959 177.584 -0.031 0.000 1.175 179 A CA 1.858 53.883 52.037 -0.020 0.000 0.627 179 A CB -0.515 18.467 19.000 -0.030 0.000 0.815 179 A HN 0.478 nan 8.150 nan 0.000 0.443 180 R N -0.467 119.987 120.500 -0.078 0.000 2.092 180 R HA -0.067 4.273 4.340 0.001 0.000 0.231 180 R C 1.891 178.215 176.300 0.041 0.000 1.119 180 R CA 1.554 57.575 56.100 -0.131 0.000 0.970 180 R CB -0.319 29.737 30.300 -0.407 0.000 0.864 180 R HN 0.302 nan 8.270 nan 0.000 0.440 181 V N 0.858 120.883 119.914 0.185 0.000 2.295 181 V HA -0.227 3.894 4.120 0.001 0.000 0.246 181 V C 2.340 178.513 176.094 0.132 0.000 1.049 181 V CA 1.919 64.368 62.300 0.249 0.000 1.024 181 V CB -0.470 31.493 31.823 0.232 0.000 0.648 181 V HN 0.365 nan 8.190 nan 0.000 0.447 182 R N -0.063 120.488 120.500 0.084 0.000 2.120 182 R HA -0.075 4.266 4.340 0.001 0.000 0.234 182 R C 1.909 178.234 176.300 0.042 0.000 1.123 182 R CA 0.885 57.019 56.100 0.057 0.000 0.975 182 R CB -0.087 30.237 30.300 0.040 0.000 0.866 182 R HN 0.343 nan 8.270 nan 0.000 0.446 183 K N -0.545 119.874 120.400 0.031 0.000 2.358 183 K HA 0.185 4.505 4.320 0.001 0.000 0.197 183 K C 0.809 177.421 176.600 0.020 0.000 1.025 183 K CA 0.286 56.583 56.287 0.016 0.000 1.104 183 K CB 1.186 33.683 32.500 -0.004 0.000 0.855 183 K HN -0.068 nan 8.250 nan 0.000 0.531 184 S N 0.984 116.710 115.700 0.044 0.000 2.597 184 S HA 0.097 4.568 4.470 0.001 0.000 0.224 184 S C -0.009 174.629 174.600 0.064 0.000 0.955 184 S CA -0.194 58.040 58.200 0.056 0.000 0.933 184 S CB -0.024 63.236 63.200 0.100 0.000 0.788 184 S HN 0.228 nan 8.310 nan 0.000 0.488 185 K N 0.751 121.182 120.400 0.053 0.000 3.035 185 K HA -0.221 4.100 4.320 0.001 0.000 0.262 185 K C 0.765 177.397 176.600 0.052 0.000 1.024 185 K CA 0.325 56.639 56.287 0.045 0.000 0.748 185 K CB -2.260 30.260 32.500 0.033 0.000 1.247 185 K HN 0.620 nan 8.250 nan 0.000 0.482 186 G N -0.067 108.774 108.800 0.068 0.000 2.136 186 G HA2 -0.298 3.662 3.960 0.001 0.000 0.242 186 G HA3 -0.298 3.662 3.960 0.001 0.000 0.242 186 G C 0.463 175.408 174.900 0.075 0.000 0.989 186 G CA 0.471 45.611 45.100 0.065 0.000 0.682 186 G HN 0.243 nan 8.290 nan 0.000 0.522 187 K N -0.945 119.516 120.400 0.101 0.000 2.373 187 K HA 0.282 4.602 4.320 0.001 0.000 0.202 187 K C -0.268 176.450 176.600 0.198 0.000 1.025 187 K CA -0.234 56.122 56.287 0.114 0.000 1.115 187 K CB 0.738 33.292 32.500 0.091 0.000 0.858 187 K HN 0.523 nan 8.250 nan 0.000 0.525 188 Y N 0.583 120.920 120.300 0.062 0.000 2.386 188 Y HA 0.496 5.047 4.550 0.001 0.000 0.334 188 Y C -1.411 174.561 175.900 0.119 0.000 1.002 188 Y CA -1.333 56.819 58.100 0.086 0.000 1.068 188 Y CB 1.551 40.045 38.460 0.058 0.000 1.203 188 Y HN -0.005 nan 8.280 nan 0.000 0.443 189 A N 5.303 127.865 122.820 -0.428 0.000 2.330 189 A HA 0.605 4.926 4.320 0.001 0.000 0.327 189 A C -2.330 174.995 177.584 -0.431 0.000 1.155 189 A CA -0.537 51.336 52.037 -0.273 0.000 0.803 189 A CB 0.637 19.568 19.000 -0.114 0.000 1.208 189 A HN 0.683 nan 8.150 nan 0.000 0.477 190 Y N 2.289 122.437 120.300 -0.254 0.000 2.335 190 Y HA 0.605 5.155 4.550 0.001 0.000 0.338 190 Y C -1.079 174.837 175.900 0.027 0.000 0.977 190 Y CA -1.311 56.733 58.100 -0.092 0.000 1.114 190 Y CB 1.283 39.806 38.460 0.105 0.000 1.182 190 Y HN 0.549 nan 8.280 nan 0.000 0.463 191 L N 8.232 129.303 121.223 -0.252 0.000 2.257 191 L HA 0.591 4.932 4.340 0.001 0.000 0.290 191 L C -0.591 176.013 176.870 -0.443 0.000 1.044 191 L CA -0.350 54.370 54.840 -0.201 0.000 0.810 191 L CB 0.638 42.754 42.059 0.095 0.000 1.193 191 L HN 0.703 nan 8.230 nan 0.000 0.425 192 L N -0.241 120.777 121.223 -0.342 0.000 2.630 192 L HA 0.670 5.010 4.340 0.001 0.000 0.258 192 L C -0.932 175.865 176.870 -0.122 0.000 1.072 192 L CA -1.222 53.451 54.840 -0.279 0.000 0.885 192 L CB 1.578 43.410 42.059 -0.378 0.000 1.502 192 L HN 0.165 nan 8.230 nan 0.000 0.406 193 E N 0.923 121.086 120.200 -0.061 0.000 2.465 193 E HA 0.074 4.425 4.350 0.001 0.000 0.260 193 E C 1.075 177.681 176.600 0.010 0.000 0.980 193 E CA 0.840 57.217 56.400 -0.039 0.000 0.927 193 E CB 1.187 30.909 29.700 0.036 0.000 0.934 193 E HN 0.697 nan 8.360 nan 0.000 0.459 194 S N 1.441 117.120 115.700 -0.035 0.000 2.400 194 S HA -0.255 4.216 4.470 0.001 0.000 0.232 194 S C 1.848 176.503 174.600 0.092 0.000 1.025 194 S CA 1.547 59.748 58.200 0.003 0.000 0.993 194 S CB -0.737 62.429 63.200 -0.056 0.000 0.808 194 S HN 0.678 nan 8.310 nan 0.000 0.478 195 T N -0.390 114.240 114.554 0.127 0.000 2.777 195 T HA -0.028 4.323 4.350 0.001 0.000 0.266 195 T C 1.706 176.705 174.700 0.498 0.000 1.040 195 T CA 1.396 63.670 62.100 0.290 0.000 1.141 195 T CB -0.526 68.574 68.868 0.386 0.000 0.868 195 T HN 0.342 nan 8.240 nan 0.000 0.444 196 M N 2.140 121.964 119.600 0.373 0.000 2.200 196 M HA 0.155 4.636 4.480 0.001 0.000 0.265 196 M C 1.954 178.443 176.300 0.314 0.000 1.066 196 M CA 1.135 56.645 55.300 0.350 0.000 1.127 196 M CB -1.025 31.740 32.600 0.274 0.000 1.379 196 M HN 0.182 nan 8.290 nan 0.000 0.420 197 N N 0.996 119.836 118.700 0.235 0.000 2.043 197 N HA -0.228 4.513 4.740 0.001 0.000 0.193 197 N C 1.454 177.091 175.510 0.212 0.000 1.037 197 N CA 2.085 55.249 53.050 0.189 0.000 0.851 197 N CB -0.325 38.232 38.487 0.116 0.000 1.027 197 N HN 0.736 nan 8.380 nan 0.000 0.422 198 E N -1.757 118.599 120.200 0.261 0.000 2.358 198 E HA -0.184 4.167 4.350 0.001 0.000 0.195 198 E C 1.642 178.449 176.600 0.346 0.000 1.010 198 E CA 0.521 57.093 56.400 0.287 0.000 0.856 198 E CB -0.501 29.370 29.700 0.286 0.000 0.795 198 E HN 0.520 nan 8.360 nan 0.000 0.504 199 Y N 1.785 122.228 120.300 0.239 0.000 2.206 199 Y HA -0.050 4.501 4.550 0.001 0.000 0.292 199 Y C 2.066 177.946 175.900 -0.033 0.000 1.123 199 Y CA 1.021 59.092 58.100 -0.048 0.000 1.142 199 Y CB 0.073 38.367 38.460 -0.276 0.000 1.006 199 Y HN -0.052 nan 8.280 nan 0.000 0.518 200 I N 0.748 121.346 120.570 0.047 0.000 2.394 200 I HA -0.240 3.931 4.170 0.001 0.000 0.251 200 I C 2.246 178.344 176.117 -0.031 0.000 1.136 200 I CA 1.480 62.768 61.300 -0.020 0.000 1.425 200 I CB -1.306 36.762 38.000 0.114 0.000 1.079 200 I HN 0.400 nan 8.210 nan 0.000 0.425 201 E N 0.651 120.870 120.200 0.031 0.000 2.333 201 E HA -0.206 4.144 4.350 0.001 0.000 0.198 201 E C 1.447 178.052 176.600 0.008 0.000 1.007 201 E CA 0.777 57.205 56.400 0.045 0.000 0.845 201 E CB 0.285 30.046 29.700 0.101 0.000 0.766 201 E HN 0.433 nan 8.360 nan 0.000 0.507 202 Q N 0.083 119.836 119.800 -0.078 0.000 2.282 202 Q HA 0.115 4.456 4.340 0.001 0.000 0.206 202 Q C -0.113 175.773 176.000 -0.190 0.000 0.878 202 Q CA 0.110 55.846 55.803 -0.111 0.000 0.944 202 Q CB 0.711 29.359 28.738 -0.150 0.000 1.100 202 Q HN 0.027 nan 8.270 nan 0.000 0.509 203 R N 1.004 121.377 120.500 -0.211 0.000 2.536 203 R HA 0.363 4.703 4.340 0.001 0.000 0.279 203 R C 0.214 176.467 176.300 -0.078 0.000 1.001 203 R CA -0.479 55.515 56.100 -0.176 0.000 1.027 203 R CB 0.919 31.098 30.300 -0.202 0.000 1.096 203 R HN -0.044 nan 8.270 nan 0.000 0.502 204 K N 2.351 122.718 120.400 -0.055 0.000 2.355 204 K HA 0.091 4.411 4.320 0.001 0.000 0.270 204 K C -1.517 175.075 176.600 -0.013 0.000 1.003 204 K CA -1.036 55.237 56.287 -0.024 0.000 0.957 204 K CB 0.388 32.878 32.500 -0.016 0.000 0.939 204 K HN 0.306 nan 8.250 nan 0.000 0.482 205 P HA 0.186 nan 4.420 nan 0.000 0.243 205 P C -0.873 176.432 177.300 0.007 0.000 1.672 205 P CA -0.237 62.865 63.100 0.003 0.000 1.000 205 P CB -0.345 31.360 31.700 0.008 0.000 1.562 206 c N 0.837 119.439 118.600 0.004 0.000 4.235 206 c HA -0.122 4.449 4.570 0.001 0.000 0.301 206 c C 1.176 175.279 174.090 0.022 0.000 1.409 206 c CA 1.103 57.440 56.329 0.012 0.000 2.024 206 c CB -2.940 39.578 42.510 0.013 0.000 1.286 206 c HN 0.529 nan 8.230 nan 0.000 0.746 207 D N -0.525 119.890 120.400 0.026 0.000 2.398 207 D HA 0.144 4.785 4.640 0.001 0.000 0.210 207 D C 0.645 176.971 176.300 0.043 0.000 1.094 207 D CA 0.794 54.814 54.000 0.032 0.000 0.839 207 D CB -0.065 40.754 40.800 0.031 0.000 0.963 207 D HN 0.684 nan 8.370 nan 0.000 0.506 208 T N -2.147 112.436 114.554 0.048 0.000 2.945 208 T HA 0.667 5.017 4.350 0.001 0.000 0.286 208 T C -0.133 174.604 174.700 0.062 0.000 1.025 208 T CA -0.977 61.161 62.100 0.064 0.000 1.039 208 T CB 2.234 71.150 68.868 0.080 0.000 1.068 208 T HN 0.106 nan 8.240 nan 0.000 0.497 209 M N 1.571 121.212 119.600 0.068 0.000 2.322 209 M HA 0.430 4.910 4.480 0.001 0.000 0.285 209 M C -1.370 174.968 176.300 0.064 0.000 1.119 209 M CA -0.718 54.619 55.300 0.062 0.000 0.953 209 M CB 2.227 34.855 32.600 0.047 0.000 1.701 209 M HN 0.843 nan 8.290 nan 0.000 0.479 210 K N 4.269 124.709 120.400 0.067 0.000 2.276 210 K HA 0.621 4.941 4.320 0.001 0.000 0.283 210 K C -1.309 175.312 176.600 0.036 0.000 1.044 210 K CA -0.521 55.801 56.287 0.057 0.000 0.944 210 K CB 0.784 33.328 32.500 0.072 0.000 1.012 210 K HN 0.548 nan 8.250 nan 0.000 0.472 211 V N 0.514 120.440 119.914 0.019 0.000 2.962 211 V HA 0.873 4.994 4.120 0.001 0.000 0.313 211 V C 0.100 176.190 176.094 -0.007 0.000 1.099 211 V CA -0.178 62.126 62.300 0.006 0.000 0.971 211 V CB 0.852 32.675 31.823 0.001 0.000 1.028 211 V HN 1.084 nan 8.190 nan 0.000 0.430 212 G N 1.363 110.156 108.800 -0.011 0.000 2.860 212 G HA2 0.350 4.311 3.960 0.001 0.000 0.553 212 G HA3 0.350 4.311 3.960 0.001 0.000 0.553 212 G C 0.217 175.104 174.900 -0.022 0.000 1.439 212 G CA -0.064 45.025 45.100 -0.019 0.000 0.879 212 G HN 2.154 nan 8.290 nan 0.000 0.545 213 G N -0.156 108.627 108.800 -0.028 0.000 2.572 213 G HA2 0.495 4.455 3.960 0.001 0.000 0.261 213 G HA3 0.495 4.455 3.960 0.001 0.000 0.261 213 G C 0.278 175.148 174.900 -0.049 0.000 1.197 213 G CA -0.101 44.977 45.100 -0.037 0.000 0.870 213 G HN 0.845 nan 8.290 nan 0.000 0.548 214 N N -0.378 118.281 118.700 -0.068 0.000 2.453 214 N HA 0.071 4.812 4.740 0.001 0.000 0.253 214 N C 1.555 177.002 175.510 -0.105 0.000 1.252 214 N CA -0.350 52.640 53.050 -0.099 0.000 0.917 214 N CB 1.412 39.822 38.487 -0.128 0.000 1.117 214 N HN 0.321 nan 8.380 nan 0.000 0.442 215 L N -0.430 120.704 121.223 -0.148 0.000 2.270 215 L HA 0.044 4.385 4.340 0.001 0.000 0.210 215 L C 0.504 177.269 176.870 -0.176 0.000 1.104 215 L CA 0.751 55.511 54.840 -0.134 0.000 0.804 215 L CB -0.347 41.623 42.059 -0.148 0.000 0.937 215 L HN 0.597 nan 8.230 nan 0.000 0.450 216 D N -1.881 118.336 120.400 -0.306 0.000 2.652 216 D HA 0.276 4.917 4.640 0.001 0.000 0.285 216 D C -0.939 175.220 176.300 -0.235 0.000 1.173 216 D CA -0.554 53.291 54.000 -0.258 0.000 0.981 216 D CB 1.667 42.226 40.800 -0.402 0.000 1.440 216 D HN -0.292 nan 8.370 nan 0.000 0.485 217 S N -0.690 114.894 115.700 -0.193 0.000 2.659 217 S HA 0.571 5.042 4.470 0.001 0.000 0.312 217 S C -0.553 173.918 174.600 -0.216 0.000 1.114 217 S CA -0.839 57.246 58.200 -0.193 0.000 1.063 217 S CB 1.134 64.248 63.200 -0.144 0.000 0.996 217 S HN 0.341 nan 8.310 nan 0.000 0.478 218 K N 0.891 121.127 120.400 -0.274 0.000 2.349 218 K HA 0.871 5.191 4.320 0.001 0.000 0.243 218 K C -0.237 176.140 176.600 -0.371 0.000 1.058 218 K CA -1.163 54.937 56.287 -0.312 0.000 0.871 218 K CB 1.741 34.026 32.500 -0.357 0.000 1.337 218 K HN 0.611 nan 8.250 nan 0.000 0.469 219 G N 0.291 108.843 108.800 -0.414 0.000 2.719 219 G HA2 0.472 4.433 3.960 0.001 0.000 0.298 219 G HA3 0.472 4.433 3.960 0.001 0.000 0.298 219 G C -1.804 172.794 174.900 -0.504 0.000 1.411 219 G CA -0.457 44.361 45.100 -0.469 0.000 0.991 219 G HN 0.245 nan 8.290 nan 0.000 0.509 220 Y N 0.379 120.369 120.300 -0.517 0.000 2.319 220 Y HA 0.607 5.158 4.550 0.001 0.000 0.328 220 Y C 1.014 176.517 175.900 -0.661 0.000 1.133 220 Y CA -0.469 57.254 58.100 -0.627 0.000 1.265 220 Y CB 1.862 39.798 38.460 -0.874 0.000 1.218 220 Y HN 0.672 nan 8.280 nan 0.000 0.508 221 G N 2.468 111.251 108.800 -0.028 0.000 2.574 221 G HA2 0.648 4.609 3.960 0.001 0.000 0.299 221 G HA3 0.648 4.609 3.960 0.001 0.000 0.299 221 G C -1.342 173.924 174.900 0.611 0.000 1.298 221 G CA -0.984 44.293 45.100 0.295 0.000 0.952 221 G HN 0.554 nan 8.290 nan 0.000 0.477 222 I N 1.256 122.146 120.570 0.534 0.000 2.395 222 I HA 0.451 4.622 4.170 0.001 0.000 0.289 222 I C 0.745 176.964 176.117 0.170 0.000 1.023 222 I CA -0.276 61.210 61.300 0.310 0.000 1.350 222 I CB 1.603 39.704 38.000 0.168 0.000 1.409 222 I HN 0.503 nan 8.210 nan 0.000 0.507 223 A N 4.956 127.782 122.820 0.010 0.000 2.317 223 A HA 0.833 5.154 4.320 0.001 0.000 0.327 223 A C -0.129 177.327 177.584 -0.214 0.000 1.178 223 A CA -0.389 51.489 52.037 -0.265 0.000 0.817 223 A CB 0.939 19.672 19.000 -0.446 0.000 1.189 223 A HN 0.724 nan 8.150 nan 0.000 0.489 224 T N 0.125 114.530 114.554 -0.247 0.000 2.896 224 T HA 0.756 5.106 4.350 0.001 0.000 0.297 224 T C -3.179 171.386 174.700 -0.225 0.000 1.108 224 T CA -2.044 59.938 62.100 -0.197 0.000 1.004 224 T CB 1.531 70.315 68.868 -0.140 0.000 1.159 224 T HN 0.314 nan 8.240 nan 0.000 0.499 225 P HA 0.327 nan 4.420 nan 0.000 0.270 225 P C -0.567 176.644 177.300 -0.149 0.000 1.223 225 P CA -0.602 62.388 63.100 -0.185 0.000 0.785 225 P CB 0.321 31.930 31.700 -0.151 0.000 0.923 226 K N 1.527 121.843 120.400 -0.141 0.000 2.453 226 K HA 0.302 4.623 4.320 0.001 0.000 0.280 226 K C 1.316 177.871 176.600 -0.076 0.000 1.045 226 K CA 1.589 57.815 56.287 -0.101 0.000 1.059 226 K CB -1.216 31.231 32.500 -0.089 0.000 0.901 226 K HN 0.742 nan 8.250 nan 0.000 0.475 227 G N 2.023 110.786 108.800 -0.063 0.000 2.143 227 G HA2 -0.292 3.668 3.960 0.001 0.000 0.249 227 G HA3 -0.292 3.668 3.960 0.001 0.000 0.249 227 G C 0.210 175.078 174.900 -0.053 0.000 0.981 227 G CA 0.359 45.430 45.100 -0.049 0.000 0.665 227 G HN 0.697 nan 8.290 nan 0.000 0.528 228 S N 0.094 115.753 115.700 -0.068 0.000 2.572 228 S HA 0.476 4.946 4.470 0.001 0.000 0.279 228 S C 1.887 176.450 174.600 -0.062 0.000 1.341 228 S CA 0.878 59.033 58.200 -0.075 0.000 1.043 228 S CB 0.832 63.973 63.200 -0.098 0.000 0.887 228 S HN 1.476 nan 8.310 nan 0.000 0.516 229 S N 3.986 119.648 115.700 -0.063 0.000 2.561 229 S HA 0.044 4.514 4.470 0.001 0.000 0.225 229 S C 1.210 175.779 174.600 -0.052 0.000 0.977 229 S CA 0.188 58.359 58.200 -0.049 0.000 0.926 229 S CB -0.246 62.927 63.200 -0.045 0.000 0.769 229 S HN 0.609 nan 8.310 nan 0.000 0.533 230 L N 1.462 122.638 121.223 -0.079 0.000 2.463 230 L HA 0.406 4.747 4.340 0.001 0.000 0.219 230 L C 2.565 179.415 176.870 -0.033 0.000 1.088 230 L CA 0.917 55.709 54.840 -0.080 0.000 0.849 230 L CB -1.067 40.885 42.059 -0.179 0.000 1.012 230 L HN 0.408 nan 8.230 nan 0.000 0.468 231 G N 0.067 108.843 108.800 -0.040 0.000 2.513 231 G HA2 -0.418 3.542 3.960 0.001 0.000 0.219 231 G HA3 -0.418 3.542 3.960 0.001 0.000 0.219 231 G C 1.510 176.417 174.900 0.011 0.000 1.160 231 G CA 1.342 46.429 45.100 -0.022 0.000 0.767 231 G HN 0.438 nan 8.290 nan 0.000 0.571 232 N N 0.834 119.543 118.700 0.015 0.000 2.084 232 N HA 0.026 4.766 4.740 0.001 0.000 0.190 232 N C 2.396 177.941 175.510 0.059 0.000 1.030 232 N CA 1.801 54.870 53.050 0.032 0.000 0.849 232 N CB -0.383 38.118 38.487 0.024 0.000 1.012 232 N HN 0.262 nan 8.380 nan 0.000 0.423 233 A N -0.228 122.636 122.820 0.073 0.000 1.930 233 A HA -0.018 4.303 4.320 0.001 0.000 0.217 233 A C 2.354 180.036 177.584 0.163 0.000 1.175 233 A CA 1.264 53.378 52.037 0.128 0.000 0.627 233 A CB -0.729 18.344 19.000 0.121 0.000 0.815 233 A HN 0.192 nan 8.150 nan 0.000 0.443 234 V N 0.806 120.791 119.914 0.120 0.000 2.358 234 V HA -0.252 3.869 4.120 0.001 0.000 0.246 234 V C 2.424 178.563 176.094 0.075 0.000 1.047 234 V CA 2.276 64.640 62.300 0.107 0.000 1.035 234 V CB -1.063 30.805 31.823 0.076 0.000 0.658 234 V HN 0.755 nan 8.190 nan 0.000 0.452 235 N N 0.327 119.068 118.700 0.068 0.000 2.084 235 N HA -0.149 4.592 4.740 0.001 0.000 0.190 235 N C 1.663 177.198 175.510 0.042 0.000 1.030 235 N CA 1.659 54.746 53.050 0.061 0.000 0.849 235 N CB -0.268 38.252 38.487 0.055 0.000 1.012 235 N HN 0.444 nan 8.380 nan 0.000 0.423 236 L N -0.367 120.885 121.223 0.047 0.000 2.093 236 L HA -0.017 4.324 4.340 0.001 0.000 0.208 236 L C 2.466 179.276 176.870 -0.100 0.000 1.085 236 L CA 1.017 55.872 54.840 0.025 0.000 0.755 236 L CB -0.641 41.478 42.059 0.101 0.000 0.904 236 L HN 0.224 nan 8.230 nan 0.000 0.435 237 A N -0.021 122.705 122.820 -0.156 0.000 1.908 237 A HA -0.166 4.154 4.320 0.001 0.000 0.218 237 A C 2.348 179.797 177.584 -0.224 0.000 1.181 237 A CA 1.932 53.706 52.037 -0.439 0.000 0.627 237 A CB -0.863 18.040 19.000 -0.162 0.000 0.818 237 A HN 0.194 nan 8.150 nan 0.000 0.445 238 V N 0.035 119.907 119.914 -0.071 0.000 2.343 238 V HA -0.256 3.865 4.120 0.001 0.000 0.247 238 V C 2.549 178.643 176.094 0.000 0.000 1.051 238 V CA 1.962 64.264 62.300 0.005 0.000 1.036 238 V CB -0.755 31.125 31.823 0.096 0.000 0.654 238 V HN 0.564 nan 8.190 nan 0.000 0.451 239 L N -0.231 120.981 121.223 -0.017 0.000 2.056 239 L HA -0.166 4.174 4.340 0.001 0.000 0.207 239 L C 2.567 179.414 176.870 -0.037 0.000 1.078 239 L CA 1.733 56.566 54.840 -0.012 0.000 0.749 239 L CB -0.619 41.438 42.059 -0.004 0.000 0.901 239 L HN 0.290 nan 8.230 nan 0.000 0.433 240 K N 1.066 121.409 120.400 -0.095 0.000 2.020 240 K HA -0.194 4.126 4.320 0.001 0.000 0.212 240 K C 1.972 178.526 176.600 -0.077 0.000 1.050 240 K CA 1.727 57.948 56.287 -0.109 0.000 0.929 240 K CB -0.399 31.951 32.500 -0.250 0.000 0.714 240 K HN 0.158 nan 8.250 nan 0.000 0.443 241 L N 0.638 121.807 121.223 -0.090 0.000 2.201 241 L HA -0.124 4.217 4.340 0.001 0.000 0.212 241 L C 2.237 179.106 176.870 -0.003 0.000 1.105 241 L CA 1.151 55.962 54.840 -0.047 0.000 0.775 241 L CB -0.535 41.490 42.059 -0.057 0.000 0.913 241 L HN 0.363 nan 8.230 nan 0.000 0.440 242 N N 0.403 119.109 118.700 0.010 0.000 2.171 242 N HA -0.178 4.563 4.740 0.001 0.000 0.184 242 N C 1.721 177.242 175.510 0.018 0.000 1.021 242 N CA 1.314 54.383 53.050 0.032 0.000 0.854 242 N CB 0.123 38.634 38.487 0.039 0.000 0.994 242 N HN 0.288 nan 8.380 nan 0.000 0.426 243 E N -0.374 119.829 120.200 0.006 0.000 2.208 243 E HA -0.080 4.270 4.350 0.001 0.000 0.193 243 E C 1.639 178.242 176.600 0.006 0.000 0.988 243 E CA 0.504 56.907 56.400 0.005 0.000 0.828 243 E CB 0.003 29.704 29.700 0.001 0.000 0.763 243 E HN 0.524 nan 8.360 nan 0.000 0.478 244 Q N -0.630 119.171 119.800 0.003 0.000 2.435 244 Q HA -0.008 4.332 4.340 0.001 0.000 0.207 244 Q C 1.113 177.121 176.000 0.012 0.000 0.956 244 Q CA 0.622 56.428 55.803 0.006 0.000 0.917 244 Q CB 0.480 29.219 28.738 0.001 0.000 0.997 244 Q HN 0.418 nan 8.270 nan 0.000 0.497 245 G N 0.361 109.172 108.800 0.018 0.000 2.157 245 G HA2 -0.291 3.670 3.960 0.001 0.000 0.248 245 G HA3 -0.291 3.670 3.960 0.001 0.000 0.248 245 G C 0.610 175.533 174.900 0.038 0.000 0.979 245 G CA 0.268 45.384 45.100 0.028 0.000 0.650 245 G HN 0.344 nan 8.290 nan 0.000 0.529 246 L N -0.142 121.099 121.223 0.031 0.000 2.217 246 L HA 0.167 4.508 4.340 0.001 0.000 0.211 246 L C 2.921 179.824 176.870 0.055 0.000 1.107 246 L CA 1.188 56.046 54.840 0.031 0.000 0.783 246 L CB -0.223 41.839 42.059 0.004 0.000 0.919 246 L HN 0.399 nan 8.230 nan 0.000 0.442 247 L N -0.920 120.351 121.223 0.079 0.000 2.056 247 L HA -0.194 4.147 4.340 0.001 0.000 0.207 247 L C 2.076 179.072 176.870 0.210 0.000 1.078 247 L CA 0.969 55.906 54.840 0.160 0.000 0.749 247 L CB -0.594 41.584 42.059 0.197 0.000 0.901 247 L HN 0.267 nan 8.230 nan 0.000 0.433 248 D N 0.113 120.595 120.400 0.137 0.000 2.144 248 D HA -0.176 4.465 4.640 0.001 0.000 0.200 248 D C 2.100 178.485 176.300 0.142 0.000 0.978 248 D CA 1.016 55.088 54.000 0.121 0.000 0.833 248 D CB 0.004 40.846 40.800 0.070 0.000 0.961 248 D HN 0.210 nan 8.370 nan 0.000 0.470 249 K N 0.257 120.727 120.400 0.118 0.000 2.097 249 K HA -0.119 4.201 4.320 0.001 0.000 0.205 249 K C 1.984 178.679 176.600 0.159 0.000 1.050 249 K CA 0.451 56.804 56.287 0.111 0.000 0.938 249 K CB 0.002 32.543 32.500 0.068 0.000 0.718 249 K HN -0.020 nan 8.250 nan 0.000 0.442 250 L N 1.713 123.054 121.223 0.198 0.000 2.109 250 L HA -0.090 4.251 4.340 0.001 0.000 0.207 250 L C 2.275 179.504 176.870 0.598 0.000 1.086 250 L CA 1.637 56.651 54.840 0.290 0.000 0.760 250 L CB -0.431 41.664 42.059 0.059 0.000 0.910 250 L HN 0.081 nan 8.230 nan 0.000 0.437 251 K N -0.653 120.080 120.400 0.556 0.000 2.057 251 K HA -0.206 4.114 4.320 0.001 0.000 0.206 251 K C 1.973 178.847 176.600 0.457 0.000 1.050 251 K CA 1.524 58.069 56.287 0.431 0.000 0.935 251 K CB -0.061 32.445 32.500 0.010 0.000 0.715 251 K HN 0.280 nan 8.250 nan 0.000 0.439 252 N N 1.229 120.146 118.700 0.362 0.000 2.149 252 N HA -0.203 4.538 4.740 0.001 0.000 0.188 252 N C 1.722 177.430 175.510 0.330 0.000 1.019 252 N CA 1.500 54.791 53.050 0.402 0.000 0.857 252 N CB 0.034 38.667 38.487 0.244 0.000 0.997 252 N HN 0.139 nan 8.380 nan 0.000 0.426 253 K N -0.813 119.715 120.400 0.214 0.000 2.002 253 K HA -0.151 4.170 4.320 0.001 0.000 0.209 253 K C 1.391 177.955 176.600 -0.060 0.000 1.048 253 K CA 1.590 57.864 56.287 -0.021 0.000 0.930 253 K CB -0.269 32.104 32.500 -0.213 0.000 0.714 253 K HN 0.324 nan 8.250 nan 0.000 0.438 254 W N -0.961 120.524 121.300 0.307 0.000 2.863 254 W HA 0.046 4.707 4.660 0.001 0.000 0.258 254 W C 1.882 178.471 176.519 0.117 0.000 1.298 254 W CA -0.503 56.959 57.345 0.194 0.000 1.451 254 W CB 0.100 29.656 29.460 0.160 0.000 1.107 254 W HN 0.216 nan 8.180 nan 0.000 0.641 255 W N -2.282 119.094 121.300 0.126 0.000 2.630 255 W HA -0.004 4.656 4.660 0.001 0.000 0.275 255 W C 1.260 177.549 176.519 -0.384 0.000 1.192 255 W CA 0.822 58.059 57.345 -0.181 0.000 1.410 255 W CB -0.476 28.643 29.460 -0.568 0.000 1.075 255 W HN -0.079 nan 8.180 nan 0.000 0.581 256 Y N -0.341 120.153 120.300 0.325 0.000 2.607 256 Y HA 0.043 4.593 4.550 0.001 0.000 0.276 256 Y C 2.015 177.970 175.900 0.092 0.000 1.117 256 Y CA 0.185 58.390 58.100 0.175 0.000 1.273 256 Y CB -0.861 37.691 38.460 0.154 0.000 1.282 256 Y HN -0.281 nan 8.280 nan 0.000 0.514 257 D N 0.933 121.455 120.400 0.204 0.000 2.097 257 D HA -0.115 4.525 4.640 0.001 0.000 0.195 257 D C 1.143 177.462 176.300 0.031 0.000 0.989 257 D CA 1.434 55.483 54.000 0.083 0.000 0.827 257 D CB -0.169 40.641 40.800 0.016 0.000 0.966 257 D HN 0.269 nan 8.370 nan 0.000 0.456 258 K N 0.647 121.053 120.400 0.010 0.000 2.476 258 K HA 0.197 4.517 4.320 0.001 0.000 0.196 258 K C 0.945 177.549 176.600 0.007 0.000 1.025 258 K CA -0.270 56.014 56.287 -0.005 0.000 1.138 258 K CB 0.525 33.016 32.500 -0.016 0.000 0.860 258 K HN -0.010 nan 8.250 nan 0.000 0.515 259 G N 0.999 109.816 108.800 0.028 0.000 2.544 259 G HA2 -0.051 3.909 3.960 0.001 0.000 0.242 259 G HA3 -0.051 3.909 3.960 0.001 0.000 0.242 259 G C 0.006 174.906 174.900 0.000 0.000 1.247 259 G CA -0.311 44.792 45.100 0.005 0.000 0.840 259 G HN 0.269 nan 8.290 nan 0.000 0.578 260 E N -0.443 119.741 120.200 -0.025 0.000 2.526 260 E HA 0.126 4.477 4.350 0.001 0.000 0.208 260 E C 0.343 176.942 176.600 -0.001 0.000 0.997 260 E CA -0.309 56.081 56.400 -0.016 0.000 0.961 260 E CB 0.625 30.303 29.700 -0.036 0.000 1.030 260 E HN 0.393 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.607 118.600 0.011 0.000 2.653 261 c HA 0.000 4.571 4.570 0.001 0.000 0.325 261 c CA 0.000 56.344 56.329 0.025 0.000 1.963 261 c CB 0.000 42.527 42.510 0.028 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568