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 1vgf_1_A DATA FIRST_RESID 5 DATA SEQUENCE NVFQPVDQLP EDLIPSSIQV LKFSGKYLKL EQDKAYFDWP GFKTAIDNYT DATA SEQUENCE GEDLSFDKYD QSTINQQSQE VGAMVDKIAK FLHDAFAAVV DLSKLAAIIL DATA SEQUENCE NTFTNLEEES SSGFLQFNTN NVKKNSSWEY RVLFSVPFGD NAPSYFYSLV DATA SEQUENCE TTILITADIE EKTGWWGLTS STKKNFAVQI DALELVVKKG FKAP 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.602 175.510 0.153 0.000 1.280 5 N CA 0.000 53.132 53.050 0.136 0.000 0.885 5 N CB 0.000 38.539 38.487 0.087 0.000 1.341 6 V N -1.141 118.827 119.914 0.090 0.000 2.490 6 V HA 0.264 4.385 4.120 0.001 0.000 0.250 6 V C 0.415 176.402 176.094 -0.178 0.000 1.061 6 V CA 1.340 63.628 62.300 -0.021 0.000 1.064 6 V CB -0.868 30.961 31.823 0.010 0.000 0.670 6 V HN 0.258 nan 8.190 nan 0.000 0.461 7 F N 0.012 119.952 119.950 -0.018 0.000 2.540 7 F HA 0.521 5.048 4.527 0.001 0.000 0.317 7 F C 0.093 175.744 175.800 -0.248 0.000 1.104 7 F CA -0.980 56.922 58.000 -0.165 0.000 0.913 7 F CB 1.868 40.702 39.000 -0.276 0.000 1.170 7 F HN -0.084 nan 8.300 nan 0.000 0.450 8 Q N 5.033 124.582 119.800 -0.418 0.000 2.286 8 Q HA 0.247 4.588 4.340 0.001 0.000 0.267 8 Q C -2.516 173.250 176.000 -0.389 0.000 1.028 8 Q CA -1.668 53.709 55.803 -0.711 0.000 0.901 8 Q CB 0.956 28.957 28.738 -1.229 0.000 1.183 8 Q HN 0.178 nan 8.270 nan 0.000 0.392 9 P HA 0.107 nan 4.420 nan 0.000 0.287 9 P C -1.312 175.873 177.300 -0.193 0.000 1.281 9 P CA -0.228 62.760 63.100 -0.187 0.000 0.781 9 P CB 1.078 32.724 31.700 -0.090 0.000 0.903 10 V N 4.527 124.311 119.914 -0.217 0.000 2.289 10 V HA 0.241 4.362 4.120 0.001 0.000 0.272 10 V C -0.227 175.870 176.094 0.005 0.000 1.026 10 V CA -0.379 61.856 62.300 -0.108 0.000 0.807 10 V CB 0.959 32.704 31.823 -0.130 0.000 1.044 10 V HN 0.472 nan 8.190 nan 0.000 0.443 11 D N 3.462 123.861 120.400 -0.002 0.000 2.181 11 D HA 0.383 5.024 4.640 0.001 0.000 0.248 11 D C -0.070 176.245 176.300 0.025 0.000 1.020 11 D CA -0.181 53.825 54.000 0.010 0.000 0.891 11 D CB 2.579 43.358 40.800 -0.034 0.000 1.187 11 D HN 0.527 nan 8.370 nan 0.000 0.443 12 Q N 2.469 122.288 119.800 0.032 0.000 3.316 12 Q HA 0.275 4.616 4.340 0.001 0.000 0.295 12 Q C -1.539 174.473 176.000 0.019 0.000 0.805 12 Q CA -0.184 55.640 55.803 0.034 0.000 0.914 12 Q CB 0.184 28.958 28.738 0.061 0.000 1.514 12 Q HN 0.408 nan 8.270 nan 0.000 0.387 13 L N 1.197 122.404 121.223 -0.027 0.000 2.301 13 L HA 0.740 5.081 4.340 0.001 0.000 0.264 13 L C -2.074 174.762 176.870 -0.058 0.000 1.016 13 L CA -2.134 52.667 54.840 -0.064 0.000 0.821 13 L CB 1.554 43.501 42.059 -0.187 0.000 1.346 13 L HN 0.313 nan 8.230 nan 0.000 0.429 14 P HA 0.100 nan 4.420 nan 0.000 0.279 14 P C -0.020 177.241 177.300 -0.065 0.000 1.239 14 P CA -0.338 62.738 63.100 -0.040 0.000 0.789 14 P CB 1.556 33.243 31.700 -0.022 0.000 0.933 15 E N 2.205 122.376 120.200 -0.047 0.000 2.169 15 E HA -0.270 4.081 4.350 0.001 0.000 0.202 15 E C 1.249 177.813 176.600 -0.061 0.000 1.016 15 E CA 2.010 58.380 56.400 -0.051 0.000 0.817 15 E CB -0.538 29.143 29.700 -0.033 0.000 0.736 15 E HN 0.552 nan 8.360 nan 0.000 0.462 16 D N -0.562 119.806 120.400 -0.054 0.000 2.371 16 D HA -0.144 4.497 4.640 0.001 0.000 0.234 16 D C 1.371 177.624 176.300 -0.079 0.000 1.049 16 D CA 0.486 54.455 54.000 -0.052 0.000 0.907 16 D CB 0.004 40.782 40.800 -0.035 0.000 0.891 16 D HN 0.401 nan 8.370 nan 0.000 0.531 17 L N -0.500 120.642 121.223 -0.136 0.000 2.948 17 L HA 0.230 4.571 4.340 0.001 0.000 0.259 17 L C 2.338 179.020 176.870 -0.314 0.000 1.136 17 L CA -0.173 54.519 54.840 -0.248 0.000 0.959 17 L CB 0.350 42.182 42.059 -0.378 0.000 1.370 17 L HN -0.129 nan 8.230 nan 0.000 0.552 18 I N 1.352 121.796 120.570 -0.210 0.000 2.194 18 I HA -0.227 3.944 4.170 0.001 0.000 0.246 18 I C -0.507 175.553 176.117 -0.095 0.000 1.093 18 I CA 1.670 62.874 61.300 -0.160 0.000 1.355 18 I CB -1.220 36.722 38.000 -0.096 0.000 1.046 18 I HN 0.204 nan 8.210 nan 0.000 0.413 19 P HA -0.102 nan 4.420 nan 0.000 0.216 19 P C 1.821 179.137 177.300 0.026 0.000 1.153 19 P CA 1.434 64.524 63.100 -0.017 0.000 0.848 19 P CB 0.070 31.760 31.700 -0.017 0.000 0.787 20 S N -0.242 115.486 115.700 0.047 0.000 2.368 20 S HA -0.138 4.332 4.470 0.001 0.000 0.225 20 S C 2.052 176.840 174.600 0.314 0.000 1.030 20 S CA 1.751 60.077 58.200 0.210 0.000 0.999 20 S CB -1.112 62.280 63.200 0.321 0.000 0.844 20 S HN 0.307 nan 8.310 nan 0.000 0.459 21 S N 1.388 117.154 115.700 0.110 0.000 2.442 21 S HA 0.054 4.524 4.470 0.001 0.000 0.236 21 S C 1.649 176.335 174.600 0.143 0.000 1.007 21 S CA 0.646 58.931 58.200 0.142 0.000 0.965 21 S CB -0.608 62.497 63.200 -0.158 0.000 0.773 21 S HN 0.490 nan 8.310 nan 0.000 0.504 22 I N 0.880 121.508 120.570 0.097 0.000 2.500 22 I HA -0.072 4.098 4.170 0.001 0.000 0.252 22 I C 2.735 178.933 176.117 0.135 0.000 1.142 22 I CA 0.630 61.981 61.300 0.085 0.000 1.451 22 I CB -0.270 37.756 38.000 0.043 0.000 1.093 22 I HN 0.255 nan 8.210 nan 0.000 0.430 23 Q N 0.488 120.388 119.800 0.166 0.000 2.124 23 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 23 Q C 2.514 178.734 176.000 0.368 0.000 0.977 23 Q CA 1.335 57.235 55.803 0.163 0.000 0.850 23 Q CB -0.594 28.153 28.738 0.015 0.000 0.901 23 Q HN 0.378 nan 8.270 nan 0.000 0.429 24 V N 1.149 121.352 119.914 0.481 0.000 2.343 24 V HA -0.246 3.875 4.120 0.001 0.000 0.247 24 V C 2.358 178.651 176.094 0.333 0.000 1.051 24 V CA 1.426 64.019 62.300 0.489 0.000 1.036 24 V CB -0.674 31.336 31.823 0.313 0.000 0.654 24 V HN 0.207 nan 8.190 nan 0.000 0.451 25 L N 0.399 121.740 121.223 0.197 0.000 2.017 25 L HA -0.182 4.158 4.340 0.001 0.000 0.208 25 L C 2.511 179.481 176.870 0.168 0.000 1.073 25 L CA 2.303 57.206 54.840 0.104 0.000 0.745 25 L CB -0.740 41.363 42.059 0.074 0.000 0.894 25 L HN 0.291 nan 8.230 nan 0.000 0.432 26 K N -1.392 119.126 120.400 0.198 0.000 2.032 26 K HA -0.282 4.039 4.320 0.001 0.000 0.209 26 K C 2.236 179.009 176.600 0.289 0.000 1.048 26 K CA 2.066 58.470 56.287 0.195 0.000 0.927 26 K CB -0.484 32.110 32.500 0.156 0.000 0.712 26 K HN 0.286 nan 8.250 nan 0.000 0.441 27 F N 1.648 121.735 119.950 0.228 0.000 2.075 27 F HA -0.170 4.358 4.527 0.001 0.000 0.297 27 F C 2.188 178.263 175.800 0.458 0.000 1.113 27 F CA 1.863 60.070 58.000 0.345 0.000 1.218 27 F CB -0.680 38.585 39.000 0.442 0.000 0.984 27 F HN 0.006 nan 8.300 nan 0.000 0.472 28 S N 0.294 116.137 115.700 0.239 0.000 2.368 28 S HA -0.127 4.343 4.470 0.001 0.000 0.225 28 S C 2.361 177.095 174.600 0.222 0.000 1.030 28 S CA 1.147 59.353 58.200 0.010 0.000 0.999 28 S CB -1.342 61.618 63.200 -0.401 0.000 0.844 28 S HN 0.617 nan 8.310 nan 0.000 0.459 29 G N 2.517 111.448 108.800 0.219 0.000 2.469 29 G HA2 -0.276 3.685 3.960 0.001 0.000 0.220 29 G HA3 -0.276 3.685 3.960 0.001 0.000 0.220 29 G C 1.111 176.073 174.900 0.105 0.000 1.136 29 G CA 1.143 46.373 45.100 0.218 0.000 0.759 29 G HN 0.700 nan 8.290 nan 0.000 0.562 30 K N -0.764 119.633 120.400 -0.005 0.000 2.632 30 K HA 0.132 4.453 4.320 0.001 0.000 0.196 30 K C 0.018 176.239 176.600 -0.631 0.000 1.023 30 K CA 0.314 56.445 56.287 -0.260 0.000 1.098 30 K CB -0.221 32.102 32.500 -0.294 0.000 0.862 30 K HN 0.378 nan 8.250 nan 0.000 0.504 31 Y N 0.496 120.772 120.300 -0.039 0.000 2.698 31 Y HA 0.281 4.832 4.550 0.001 0.000 0.261 31 Y C -0.553 175.201 175.900 -0.243 0.000 1.104 31 Y CA -1.178 56.807 58.100 -0.191 0.000 1.145 31 Y CB 0.739 38.980 38.460 -0.365 0.000 1.191 31 Y HN 0.083 nan 8.280 nan 0.000 0.564 32 L N 2.647 123.854 121.223 -0.026 0.000 2.292 32 L HA 0.413 4.753 4.340 0.001 0.000 0.284 32 L C -0.103 176.749 176.870 -0.029 0.000 1.065 32 L CA -0.753 54.091 54.840 0.007 0.000 0.806 32 L CB 0.632 42.701 42.059 0.017 0.000 1.175 32 L HN 0.229 nan 8.230 nan 0.000 0.431 33 K N 4.807 125.205 120.400 -0.003 0.000 2.316 33 K HA 0.514 4.834 4.320 0.001 0.000 0.267 33 K C -1.055 175.559 176.600 0.024 0.000 1.025 33 K CA -0.757 55.534 56.287 0.007 0.000 0.896 33 K CB 1.424 33.936 32.500 0.021 0.000 1.124 33 K HN 0.424 nan 8.250 nan 0.000 0.451 34 L N 2.668 123.891 121.223 -0.000 0.000 2.305 34 L HA 0.385 4.726 4.340 0.001 0.000 0.281 34 L C -0.755 176.120 176.870 0.009 0.000 1.085 34 L CA 0.646 55.483 54.840 -0.006 0.000 0.813 34 L CB 0.584 42.630 42.059 -0.022 0.000 1.157 34 L HN 0.998 nan 8.230 nan 0.000 0.436 35 E N 3.786 123.997 120.200 0.018 0.000 2.478 35 E HA 0.172 4.523 4.350 0.001 0.000 0.293 35 E C -0.876 175.739 176.600 0.025 0.000 1.011 35 E CA -0.401 56.013 56.400 0.022 0.000 0.834 35 E CB 0.789 30.510 29.700 0.034 0.000 1.226 35 E HN 0.580 nan 8.360 nan 0.000 0.419 36 Q N 2.099 121.907 119.800 0.014 0.000 2.460 36 Q HA -0.247 4.093 4.340 0.001 0.000 0.248 36 Q C -0.308 175.691 176.000 -0.001 0.000 0.847 36 Q CA 1.784 57.593 55.803 0.010 0.000 1.214 36 Q CB -1.288 27.462 28.738 0.021 0.000 1.523 36 Q HN 0.964 nan 8.270 nan 0.000 0.602 37 D N -0.840 119.555 120.400 -0.009 0.000 3.076 37 D HA -0.171 4.470 4.640 0.001 0.000 0.218 37 D C -0.858 175.413 176.300 -0.049 0.000 1.156 37 D CA 1.945 55.931 54.000 -0.024 0.000 0.921 37 D CB -0.365 40.425 40.800 -0.018 0.000 1.113 37 D HN 0.454 nan 8.370 nan 0.000 0.418 38 K N 0.070 120.439 120.400 -0.051 0.000 2.358 38 K HA 0.730 5.051 4.320 0.001 0.000 0.260 38 K C -0.457 176.033 176.600 -0.183 0.000 0.956 38 K CA -0.427 55.780 56.287 -0.133 0.000 0.834 38 K CB 1.931 34.389 32.500 -0.070 0.000 1.102 38 K HN 0.137 nan 8.250 nan 0.000 0.431 39 A N 3.674 126.314 122.820 -0.300 0.000 2.276 39 A HA 0.508 4.829 4.320 0.001 0.000 0.300 39 A C -1.263 176.060 177.584 -0.436 0.000 1.235 39 A CA -0.168 51.719 52.037 -0.250 0.000 0.867 39 A CB 0.028 18.924 19.000 -0.174 0.000 1.137 39 A HN 0.626 nan 8.150 nan 0.000 0.527 40 Y N 0.221 120.516 120.300 -0.007 0.000 2.576 40 Y HA 0.483 5.034 4.550 0.001 0.000 0.346 40 Y C -0.278 175.645 175.900 0.039 0.000 1.018 40 Y CA -1.064 57.049 58.100 0.022 0.000 1.050 40 Y CB 1.755 40.235 38.460 0.033 0.000 1.280 40 Y HN 0.709 nan 8.280 nan 0.000 0.474 41 F N 1.853 121.836 119.950 0.055 0.000 2.429 41 F HA 0.202 4.730 4.527 0.002 0.000 0.348 41 F C 0.224 175.979 175.800 -0.075 0.000 1.109 41 F CA -0.258 57.664 58.000 -0.131 0.000 1.232 41 F CB 0.604 39.395 39.000 -0.349 0.000 1.157 41 F HN 0.469 nan 8.300 nan 0.000 0.564 42 D N 5.510 125.446 120.400 -0.773 0.000 2.500 42 D HA 0.097 4.738 4.640 0.001 0.000 0.219 42 D C 0.322 176.282 176.300 -0.566 0.000 1.137 42 D CA -0.103 53.633 54.000 -0.439 0.000 0.946 42 D CB 0.079 40.757 40.800 -0.204 0.000 1.022 42 D HN 0.574 nan 8.370 nan 0.000 0.518 43 W N 2.784 123.961 121.300 -0.206 0.000 2.355 43 W HA -0.030 4.631 4.660 0.001 0.000 0.309 43 W C -0.690 175.807 176.519 -0.036 0.000 1.206 43 W CA 0.498 57.841 57.345 -0.003 0.000 1.284 43 W CB -0.848 28.717 29.460 0.174 0.000 1.145 43 W HN 0.472 nan 8.180 nan 0.000 0.502 44 P HA -0.157 nan 4.420 nan 0.000 0.215 44 P C 1.749 179.058 177.300 0.016 0.000 1.157 44 P CA 2.628 65.770 63.100 0.071 0.000 0.868 44 P CB -0.498 31.233 31.700 0.052 0.000 0.788 45 G N -0.902 107.903 108.800 0.008 0.000 2.459 45 G HA2 -0.307 3.653 3.960 0.001 0.000 0.217 45 G HA3 -0.307 3.653 3.960 0.001 0.000 0.217 45 G C 1.437 176.218 174.900 -0.198 0.000 1.183 45 G CA 0.534 45.644 45.100 0.017 0.000 0.776 45 G HN 0.154 nan 8.290 nan 0.000 0.552 46 F N 1.772 121.386 119.950 -0.560 0.000 2.075 46 F HA -0.004 4.524 4.527 0.001 0.000 0.297 46 F C 2.741 178.324 175.800 -0.361 0.000 1.113 46 F CA 1.863 59.358 58.000 -0.841 0.000 1.218 46 F CB -0.351 38.285 39.000 -0.607 0.000 0.984 46 F HN 0.052 nan 8.300 nan 0.000 0.472 47 K N -0.528 119.801 120.400 -0.118 0.000 2.020 47 K HA -0.206 4.115 4.320 0.001 0.000 0.212 47 K C 1.983 178.432 176.600 -0.252 0.000 1.050 47 K CA 2.361 58.527 56.287 -0.203 0.000 0.929 47 K CB -0.917 31.507 32.500 -0.128 0.000 0.714 47 K HN 0.264 nan 8.250 nan 0.000 0.443 48 T N 1.157 115.611 114.554 -0.167 0.000 2.665 48 T HA -0.223 4.128 4.350 0.001 0.000 0.268 48 T C 1.996 176.639 174.700 -0.094 0.000 1.035 48 T CA 1.640 63.674 62.100 -0.110 0.000 1.151 48 T CB -0.389 68.450 68.868 -0.049 0.000 0.862 48 T HN 0.404 nan 8.240 nan 0.000 0.438 49 A N 0.801 123.532 122.820 -0.148 0.000 1.940 49 A HA -0.052 4.269 4.320 0.001 0.000 0.219 49 A C 2.287 179.910 177.584 0.065 0.000 1.176 49 A CA 1.302 53.325 52.037 -0.023 0.000 0.631 49 A CB -0.777 18.116 19.000 -0.178 0.000 0.814 49 A HN 0.565 nan 8.150 nan 0.000 0.446 50 I N -0.287 120.211 120.570 -0.120 0.000 2.252 50 I HA -0.210 3.960 4.170 0.001 0.000 0.245 50 I C 1.926 178.060 176.117 0.028 0.000 1.102 50 I CA 1.265 62.536 61.300 -0.048 0.000 1.385 50 I CB -0.452 37.411 38.000 -0.229 0.000 1.064 50 I HN 0.283 nan 8.210 nan 0.000 0.414 51 D N 1.277 121.645 120.400 -0.054 0.000 2.087 51 D HA -0.182 4.459 4.640 0.001 0.000 0.192 51 D C 1.629 177.954 176.300 0.042 0.000 0.993 51 D CA 1.354 55.337 54.000 -0.028 0.000 0.828 51 D CB -0.623 40.135 40.800 -0.071 0.000 0.968 51 D HN 0.336 nan 8.370 nan 0.000 0.448 52 N N 0.287 119.020 118.700 0.054 0.000 2.585 52 N HA -0.169 4.572 4.740 0.001 0.000 0.188 52 N C 0.452 176.021 175.510 0.099 0.000 1.102 52 N CA 0.110 53.200 53.050 0.068 0.000 0.920 52 N CB -0.496 38.038 38.487 0.079 0.000 0.963 52 N HN 0.326 nan 8.380 nan 0.000 0.447 53 Y N 1.989 122.303 120.300 0.023 0.000 2.650 53 Y HA -0.021 4.530 4.550 0.001 0.000 0.331 53 Y C 0.142 176.050 175.900 0.012 0.000 1.165 53 Y CA 0.226 58.337 58.100 0.020 0.000 1.473 53 Y CB 0.441 38.897 38.460 -0.007 0.000 1.224 53 Y HN -0.194 nan 8.280 nan 0.000 0.533 54 T N 6.200 120.357 114.554 -0.663 0.000 3.390 54 T HA 0.496 4.847 4.350 0.001 0.000 0.351 54 T C 0.409 174.675 174.700 -0.723 0.000 1.759 54 T CA -0.107 61.689 62.100 -0.508 0.000 1.561 54 T CB -0.062 68.663 68.868 -0.238 0.000 1.011 54 T HN 0.899 nan 8.240 nan 0.000 0.689 55 G N 0.305 108.449 108.800 -1.094 0.000 3.257 55 G HA2 0.608 4.569 3.960 0.001 0.000 0.205 55 G HA3 0.608 4.569 3.960 0.001 0.000 0.205 55 G C -0.135 174.720 174.900 -0.074 0.000 1.234 55 G CA -0.317 44.456 45.100 -0.545 0.000 0.918 55 G HN 0.255 nan 8.290 nan 0.000 0.602 56 E N -1.230 119.062 120.200 0.152 0.000 2.655 56 E HA 0.045 4.396 4.350 0.001 0.000 0.212 56 E C -0.170 176.521 176.600 0.151 0.000 0.927 56 E CA 0.074 56.549 56.400 0.126 0.000 1.406 56 E CB 0.771 30.508 29.700 0.061 0.000 1.385 56 E HN 0.284 nan 8.360 nan 0.000 0.748 57 D N 0.862 121.391 120.400 0.215 0.000 2.427 57 D HA 0.217 4.857 4.640 0.001 0.000 0.224 57 D C -0.185 176.072 176.300 -0.071 0.000 1.157 57 D CA 0.059 54.121 54.000 0.103 0.000 0.828 57 D CB 0.778 41.695 40.800 0.195 0.000 0.974 57 D HN 0.040 nan 8.370 nan 0.000 0.498 58 L N 0.554 121.757 121.223 -0.035 0.000 2.526 58 L HA 0.483 4.824 4.340 0.001 0.000 0.263 58 L C -1.379 175.434 176.870 -0.094 0.000 0.943 58 L CA -0.305 54.322 54.840 -0.354 0.000 0.859 58 L CB 1.982 43.429 42.059 -1.020 0.000 1.313 58 L HN -0.054 nan 8.230 nan 0.000 0.406 59 S N 3.000 118.638 115.700 -0.105 0.000 2.537 59 S HA 0.617 5.088 4.470 0.001 0.000 0.270 59 S C -0.982 173.669 174.600 0.085 0.000 1.142 59 S CA -0.695 57.530 58.200 0.041 0.000 0.870 59 S CB 1.123 64.360 63.200 0.062 0.000 1.112 59 S HN 0.606 nan 8.310 nan 0.000 0.466 60 F N 2.699 122.653 119.950 0.007 0.000 2.412 60 F HA 0.471 4.999 4.527 0.001 0.000 0.348 60 F C 0.937 176.786 175.800 0.081 0.000 1.102 60 F CA -0.210 57.815 58.000 0.042 0.000 1.196 60 F CB 1.117 40.142 39.000 0.042 0.000 1.144 60 F HN 0.909 nan 8.300 nan 0.000 0.541 61 D N 2.835 122.879 120.400 -0.595 0.000 3.161 61 D HA 0.111 4.752 4.640 0.001 0.000 0.287 61 D C -0.571 175.292 176.300 -0.728 0.000 1.343 61 D CA 0.709 54.471 54.000 -0.396 0.000 1.070 61 D CB 0.463 41.201 40.800 -0.102 0.000 1.188 61 D HN 0.631 nan 8.370 nan 0.000 0.409 62 K N -1.439 118.446 120.400 -0.857 0.000 2.607 62 K HA 0.354 4.674 4.320 0.001 0.000 0.287 62 K C -1.934 174.624 176.600 -0.070 0.000 0.996 62 K CA -1.000 54.978 56.287 -0.516 0.000 0.876 62 K CB 1.524 33.946 32.500 -0.130 0.000 1.496 62 K HN 0.001 nan 8.250 nan 0.000 0.415 63 Y N 0.922 121.357 120.300 0.224 0.000 2.425 63 Y HA 0.555 5.106 4.550 0.001 0.000 0.344 63 Y C -1.705 174.348 175.900 0.255 0.000 0.969 63 Y CA -0.381 57.942 58.100 0.373 0.000 1.052 63 Y CB 2.447 41.183 38.460 0.459 0.000 1.215 63 Y HN 0.870 nan 8.280 nan 0.000 0.451 64 D N 3.197 123.338 120.400 -0.432 0.000 2.601 64 D HA 0.356 4.997 4.640 0.001 0.000 0.230 64 D C -1.746 174.286 176.300 -0.446 0.000 1.106 64 D CA -0.483 53.359 54.000 -0.263 0.000 0.873 64 D CB 1.955 42.682 40.800 -0.120 0.000 1.515 64 D HN 0.578 nan 8.370 nan 0.000 0.468 65 Q N 1.276 120.997 119.800 -0.132 0.000 2.263 65 Q HA 0.524 4.864 4.340 0.001 0.000 0.262 65 Q C -1.878 174.096 176.000 -0.044 0.000 0.984 65 Q CA -0.614 55.132 55.803 -0.095 0.000 0.813 65 Q CB 1.687 30.410 28.738 -0.026 0.000 1.299 65 Q HN 0.350 nan 8.270 nan 0.000 0.428 66 S N 2.510 118.091 115.700 -0.198 0.000 2.552 66 S HA 0.666 5.137 4.470 0.001 0.000 0.314 66 S C -1.242 173.221 174.600 -0.228 0.000 1.099 66 S CA -0.136 57.861 58.200 -0.338 0.000 1.070 66 S CB 1.568 64.174 63.200 -0.990 0.000 0.998 66 S HN 0.551 nan 8.310 nan 0.000 0.474 67 T N 5.626 120.105 114.554 -0.125 0.000 2.840 67 T HA 0.578 4.928 4.350 0.001 0.000 0.287 67 T C -0.974 173.695 174.700 -0.051 0.000 0.991 67 T CA -0.301 61.760 62.100 -0.065 0.000 0.964 67 T CB 0.632 69.488 68.868 -0.020 0.000 0.954 67 T HN 0.502 nan 8.240 nan 0.000 0.438 68 I N 3.223 123.771 120.570 -0.037 0.000 2.474 68 I HA 0.390 4.560 4.170 0.001 0.000 0.294 68 I C 0.391 176.516 176.117 0.013 0.000 1.005 68 I CA -0.832 60.458 61.300 -0.016 0.000 1.113 68 I CB 1.657 39.645 38.000 -0.020 0.000 1.289 68 I HN 0.471 nan 8.210 nan 0.000 0.436 69 N N 3.223 121.932 118.700 0.015 0.000 2.381 69 N HA 0.043 4.784 4.740 0.001 0.000 0.241 69 N C -0.525 175.007 175.510 0.036 0.000 1.279 69 N CA 0.003 53.067 53.050 0.023 0.000 0.896 69 N CB 0.518 39.014 38.487 0.015 0.000 1.118 69 N HN 0.491 nan 8.380 nan 0.000 0.438 70 Q N 1.616 121.440 119.800 0.039 0.000 2.275 70 Q HA -0.041 4.300 4.340 0.001 0.000 0.293 70 Q C -0.667 175.351 176.000 0.030 0.000 1.129 70 Q CA 0.787 56.617 55.803 0.045 0.000 0.971 70 Q CB 0.074 28.828 28.738 0.027 0.000 1.098 70 Q HN 0.467 nan 8.270 nan 0.000 0.386 71 Q N 1.255 121.083 119.800 0.047 0.000 2.323 71 Q HA 0.328 4.668 4.340 0.001 0.000 0.271 71 Q C -0.994 175.026 176.000 0.033 0.000 1.048 71 Q CA -0.554 55.269 55.803 0.034 0.000 0.792 71 Q CB 2.209 30.973 28.738 0.043 0.000 1.280 71 Q HN 0.440 nan 8.270 nan 0.000 0.441 72 S N 3.201 118.898 115.700 -0.004 0.000 2.443 72 S HA 0.143 4.614 4.470 0.001 0.000 0.284 72 S C -0.516 174.101 174.600 0.028 0.000 1.206 72 S CA -0.009 58.174 58.200 -0.028 0.000 1.074 72 S CB -0.093 63.077 63.200 -0.050 0.000 0.963 72 S HN 0.500 nan 8.310 nan 0.000 0.501 73 Q N 1.969 121.823 119.800 0.090 0.000 2.630 73 Q HA 0.509 4.849 4.340 0.001 0.000 0.295 73 Q C -1.381 174.754 176.000 0.224 0.000 0.944 73 Q CA -1.177 54.706 55.803 0.134 0.000 0.766 73 Q CB 1.099 29.918 28.738 0.135 0.000 1.471 73 Q HN 0.402 nan 8.270 nan 0.000 0.416 74 E N 0.028 120.322 120.200 0.158 0.000 2.371 74 E HA 0.122 4.473 4.350 0.001 0.000 0.257 74 E C 0.582 177.260 176.600 0.129 0.000 1.134 74 E CA -0.235 56.263 56.400 0.163 0.000 0.919 74 E CB 1.322 31.077 29.700 0.091 0.000 1.025 74 E HN 0.426 nan 8.360 nan 0.000 0.438 75 V N 1.867 121.834 119.914 0.089 0.000 2.295 75 V HA -0.209 3.911 4.120 0.001 0.000 0.246 75 V C 2.011 178.076 176.094 -0.048 0.000 1.049 75 V CA 2.331 64.576 62.300 -0.091 0.000 1.024 75 V CB -0.892 30.907 31.823 -0.040 0.000 0.648 75 V HN 0.964 nan 8.190 nan 0.000 0.447 76 G N -0.182 108.628 108.800 0.017 0.000 2.459 76 G HA2 -0.260 3.701 3.960 0.001 0.000 0.217 76 G HA3 -0.260 3.701 3.960 0.001 0.000 0.217 76 G C 1.791 176.708 174.900 0.029 0.000 1.183 76 G CA 1.290 46.408 45.100 0.030 0.000 0.776 76 G HN 0.617 nan 8.290 nan 0.000 0.552 77 A N 0.515 123.354 122.820 0.031 0.000 1.865 77 A HA -0.049 4.272 4.320 0.001 0.000 0.217 77 A C 2.395 179.994 177.584 0.025 0.000 1.191 77 A CA 2.139 54.197 52.037 0.035 0.000 0.623 77 A CB -0.511 18.515 19.000 0.043 0.000 0.826 77 A HN 0.417 nan 8.150 nan 0.000 0.444 78 M N -0.195 119.404 119.600 -0.002 0.000 2.082 78 M HA -0.166 4.315 4.480 0.001 0.000 0.258 78 M C 1.933 178.218 176.300 -0.025 0.000 1.069 78 M CA 2.228 57.505 55.300 -0.038 0.000 1.102 78 M CB -0.257 32.251 32.600 -0.155 0.000 1.336 78 M HN 0.227 nan 8.290 nan 0.000 0.404 79 V N 0.638 120.541 119.914 -0.018 0.000 2.427 79 V HA -0.266 3.855 4.120 0.001 0.000 0.248 79 V C 1.869 178.014 176.094 0.085 0.000 1.051 79 V CA 1.965 64.298 62.300 0.055 0.000 1.048 79 V CB -0.986 30.890 31.823 0.088 0.000 0.666 79 V HN 0.465 nan 8.190 nan 0.000 0.456 80 D N 0.281 120.722 120.400 0.069 0.000 2.123 80 D HA -0.152 4.489 4.640 0.001 0.000 0.196 80 D C 2.257 178.612 176.300 0.093 0.000 0.992 80 D CA 1.212 55.260 54.000 0.080 0.000 0.833 80 D CB -0.172 40.665 40.800 0.063 0.000 0.954 80 D HN 0.446 nan 8.370 nan 0.000 0.455 81 K N 0.357 120.803 120.400 0.077 0.000 2.057 81 K HA -0.076 4.244 4.320 0.001 0.000 0.207 81 K C 2.423 179.101 176.600 0.130 0.000 1.049 81 K CA 0.601 56.941 56.287 0.089 0.000 0.931 81 K CB -0.149 32.385 32.500 0.056 0.000 0.714 81 K HN 0.220 nan 8.250 nan 0.000 0.440 82 I N 1.406 122.046 120.570 0.117 0.000 2.163 82 I HA -0.297 3.873 4.170 0.001 0.000 0.243 82 I C 2.645 178.895 176.117 0.222 0.000 1.085 82 I CA 1.205 62.604 61.300 0.165 0.000 1.347 82 I CB -0.466 37.629 38.000 0.158 0.000 1.044 82 I HN 0.142 nan 8.210 nan 0.000 0.408 83 A N 0.657 123.574 122.820 0.162 0.000 1.858 83 A HA -0.282 4.039 4.320 0.001 0.000 0.216 83 A C 2.401 180.072 177.584 0.144 0.000 1.190 83 A CA 2.013 54.115 52.037 0.109 0.000 0.617 83 A CB -0.633 18.432 19.000 0.109 0.000 0.827 83 A HN 0.344 nan 8.150 nan 0.000 0.443 84 K N -1.526 118.985 120.400 0.187 0.000 2.113 84 K HA -0.216 4.105 4.320 0.001 0.000 0.208 84 K C 1.814 178.516 176.600 0.169 0.000 1.047 84 K CA 1.874 58.271 56.287 0.183 0.000 0.928 84 K CB -0.350 32.228 32.500 0.131 0.000 0.716 84 K HN 0.444 nan 8.250 nan 0.000 0.446 85 F N 1.599 121.581 119.950 0.053 0.000 2.075 85 F HA -0.167 4.360 4.527 0.001 0.000 0.297 85 F C 1.757 177.584 175.800 0.045 0.000 1.113 85 F CA 1.404 59.423 58.000 0.032 0.000 1.218 85 F CB -0.280 38.742 39.000 0.036 0.000 0.984 85 F HN -0.044 nan 8.300 nan 0.000 0.472 86 L N -0.641 120.600 121.223 0.030 0.000 2.131 86 L HA -0.240 4.101 4.340 0.001 0.000 0.210 86 L C 2.618 179.418 176.870 -0.117 0.000 1.092 86 L CA 1.037 55.841 54.840 -0.060 0.000 0.759 86 L CB -0.964 41.050 42.059 -0.075 0.000 0.903 86 L HN 0.244 nan 8.230 nan 0.000 0.435 87 H N 0.174 119.178 119.070 -0.110 0.000 2.326 87 H HA -0.126 4.431 4.556 0.001 0.000 0.301 87 H C 1.737 176.969 175.328 -0.160 0.000 1.081 87 H CA 1.560 57.536 56.048 -0.119 0.000 1.334 87 H CB 0.046 29.759 29.762 -0.082 0.000 1.385 87 H HN 0.328 nan 8.280 nan 0.000 0.504 88 D N -0.018 120.344 120.400 -0.063 0.000 2.277 88 D HA 0.003 4.644 4.640 0.001 0.000 0.208 88 D C 1.900 178.003 176.300 -0.328 0.000 0.962 88 D CA 0.781 54.682 54.000 -0.166 0.000 0.865 88 D CB -0.018 40.704 40.800 -0.131 0.000 0.939 88 D HN 0.309 nan 8.370 nan 0.000 0.510 89 A N -0.655 121.831 122.820 -0.557 0.000 2.147 89 A HA 0.210 4.531 4.320 0.001 0.000 0.211 89 A C 0.328 177.272 177.584 -1.067 0.000 1.160 89 A CA 0.284 51.775 52.037 -0.910 0.000 0.781 89 A CB 0.099 18.238 19.000 -1.435 0.000 0.842 89 A HN 0.048 nan 8.150 nan 0.000 0.475 90 F N -3.554 116.198 119.950 -0.330 0.000 2.629 90 F HA 0.603 5.131 4.527 0.001 0.000 0.316 90 F C 1.051 176.650 175.800 -0.335 0.000 1.081 90 F CA -0.365 57.435 58.000 -0.333 0.000 0.954 90 F CB 1.672 40.468 39.000 -0.341 0.000 1.337 90 F HN -0.088 nan 8.300 nan 0.000 0.474 91 A N 0.450 123.123 122.820 -0.246 0.000 2.095 91 A HA 0.353 4.674 4.320 0.001 0.000 0.212 91 A C 2.011 179.350 177.584 -0.408 0.000 1.162 91 A CA 1.026 52.856 52.037 -0.346 0.000 0.753 91 A CB -0.902 17.829 19.000 -0.448 0.000 0.840 91 A HN 0.838 nan 8.150 nan 0.000 0.468 92 A N 0.257 122.737 122.820 -0.566 0.000 1.873 92 A HA -0.098 4.222 4.320 0.001 0.000 0.218 92 A C 1.730 179.240 177.584 -0.123 0.000 1.193 92 A CA 2.240 54.072 52.037 -0.342 0.000 0.629 92 A CB -1.062 17.764 19.000 -0.289 0.000 0.826 92 A HN 1.208 nan 8.150 nan 0.000 0.447 93 V N -2.670 117.132 119.914 -0.187 0.000 2.982 93 V HA 0.326 4.446 4.120 0.001 0.000 0.368 93 V C 1.273 177.313 176.094 -0.090 0.000 1.350 93 V CA 0.151 62.316 62.300 -0.226 0.000 1.251 93 V CB -0.315 31.177 31.823 -0.551 0.000 1.284 93 V HN 0.116 nan 8.190 nan 0.000 0.533 94 V N 0.655 120.585 119.914 0.026 0.000 2.407 94 V HA -0.110 4.010 4.120 0.001 0.000 0.248 94 V C 1.837 178.031 176.094 0.167 0.000 1.055 94 V CA 2.374 64.766 62.300 0.154 0.000 1.049 94 V CB -0.366 31.468 31.823 0.019 0.000 0.662 94 V HN 0.686 nan 8.190 nan 0.000 0.455 95 D N -0.523 119.938 120.400 0.101 0.000 2.440 95 D HA 0.185 4.826 4.640 0.001 0.000 0.216 95 D C 0.396 176.752 176.300 0.093 0.000 1.150 95 D CA -0.316 53.734 54.000 0.084 0.000 0.832 95 D CB 0.585 41.412 40.800 0.044 0.000 0.992 95 D HN 0.235 nan 8.370 nan 0.000 0.502 96 L N 1.666 122.939 121.223 0.083 0.000 2.559 96 L HA 0.002 4.343 4.340 0.001 0.000 0.274 96 L C 0.595 177.505 176.870 0.066 0.000 1.205 96 L CA 0.129 54.988 54.840 0.031 0.000 0.907 96 L CB 0.601 42.606 42.059 -0.090 0.000 1.153 96 L HN -0.248 nan 8.230 nan 0.000 0.490 97 S N 4.807 120.543 115.700 0.060 0.000 2.858 97 S HA 0.039 4.510 4.470 0.001 0.000 0.328 97 S C 0.145 174.786 174.600 0.069 0.000 1.149 97 S CA -0.224 58.013 58.200 0.063 0.000 1.421 97 S CB -1.124 62.106 63.200 0.050 0.000 1.461 97 S HN 0.576 nan 8.310 nan 0.000 0.587 98 K N 2.104 122.563 120.400 0.098 0.000 5.387 98 K HA -0.193 4.128 4.320 0.001 0.000 0.360 98 K C 0.973 177.614 176.600 0.069 0.000 0.847 98 K CA 0.653 57.002 56.287 0.104 0.000 1.065 98 K CB -1.699 30.853 32.500 0.088 0.000 1.922 98 K HN 0.666 nan 8.250 nan 0.000 0.376 99 L N -1.172 120.056 121.223 0.008 0.000 2.265 99 L HA -0.079 4.261 4.340 0.001 0.000 0.215 99 L C 2.115 179.042 176.870 0.096 0.000 1.117 99 L CA 1.377 56.231 54.840 0.025 0.000 0.782 99 L CB -0.447 41.500 42.059 -0.186 0.000 0.914 99 L HN 0.491 nan 8.230 nan 0.000 0.441 100 A N 1.144 124.013 122.820 0.083 0.000 1.948 100 A HA -0.160 4.161 4.320 0.001 0.000 0.220 100 A C 2.601 180.251 177.584 0.111 0.000 1.177 100 A CA 2.211 54.315 52.037 0.110 0.000 0.636 100 A CB -0.826 18.235 19.000 0.103 0.000 0.815 100 A HN 0.573 nan 8.150 nan 0.000 0.449 101 A N -0.406 122.469 122.820 0.092 0.000 1.929 101 A HA 0.020 4.341 4.320 0.001 0.000 0.216 101 A C 2.093 179.722 177.584 0.075 0.000 1.176 101 A CA 1.313 53.395 52.037 0.075 0.000 0.628 101 A CB -0.510 18.526 19.000 0.060 0.000 0.816 101 A HN 0.502 nan 8.150 nan 0.000 0.444 102 I N -0.345 120.285 120.570 0.099 0.000 2.315 102 I HA -0.235 3.936 4.170 0.001 0.000 0.248 102 I C 2.196 178.371 176.117 0.098 0.000 1.117 102 I CA 1.237 62.598 61.300 0.102 0.000 1.404 102 I CB -0.258 37.842 38.000 0.167 0.000 1.071 102 I HN 0.302 nan 8.210 nan 0.000 0.419 103 I N 0.002 120.675 120.570 0.173 0.000 2.353 103 I HA -0.238 3.933 4.170 0.001 0.000 0.248 103 I C 2.424 178.628 176.117 0.146 0.000 1.119 103 I CA 0.858 62.281 61.300 0.204 0.000 1.417 103 I CB -0.169 38.040 38.000 0.348 0.000 1.078 103 I HN 0.222 nan 8.210 nan 0.000 0.421 104 L N 1.151 122.461 121.223 0.145 0.000 2.201 104 L HA -0.160 4.181 4.340 0.001 0.000 0.212 104 L C 2.082 178.991 176.870 0.065 0.000 1.105 104 L CA 1.718 56.641 54.840 0.138 0.000 0.775 104 L CB -0.969 41.148 42.059 0.097 0.000 0.913 104 L HN 0.257 nan 8.230 nan 0.000 0.440 105 N N -1.260 117.441 118.700 0.002 0.000 2.270 105 N HA -0.154 4.587 4.740 0.001 0.000 0.181 105 N C 1.449 176.872 175.510 -0.146 0.000 1.016 105 N CA 1.639 54.662 53.050 -0.046 0.000 0.870 105 N CB 0.114 38.580 38.487 -0.035 0.000 0.979 105 N HN 0.396 nan 8.380 nan 0.000 0.431 106 T N 0.052 114.426 114.554 -0.301 0.000 2.821 106 T HA -0.029 4.322 4.350 0.001 0.000 0.267 106 T C 1.295 175.612 174.700 -0.638 0.000 1.046 106 T CA 0.966 62.709 62.100 -0.595 0.000 1.139 106 T CB -0.251 67.894 68.868 -1.204 0.000 0.871 106 T HN 0.190 nan 8.240 nan 0.000 0.454 107 F N 1.479 121.290 119.950 -0.232 0.000 2.664 107 F HA 0.107 4.635 4.527 0.001 0.000 0.296 107 F C 2.586 178.340 175.800 -0.078 0.000 1.125 107 F CA 0.587 58.482 58.000 -0.175 0.000 1.444 107 F CB -0.600 38.336 39.000 -0.106 0.000 1.114 107 F HN 0.178 nan 8.300 nan 0.000 0.576 108 T N -4.158 110.437 114.554 0.069 0.000 3.086 108 T HA 0.121 4.471 4.350 0.001 0.000 0.250 108 T C 0.908 175.607 174.700 -0.002 0.000 1.074 108 T CA 0.205 62.343 62.100 0.064 0.000 0.988 108 T CB -0.224 68.676 68.868 0.053 0.000 0.988 108 T HN 0.076 nan 8.240 nan 0.000 0.530 109 N N 0.385 119.036 118.700 -0.081 0.000 2.387 109 N HA 0.341 5.082 4.740 0.001 0.000 0.259 109 N C 1.049 176.419 175.510 -0.233 0.000 1.369 109 N CA -0.044 52.923 53.050 -0.138 0.000 0.867 109 N CB 0.643 39.051 38.487 -0.131 0.000 1.341 109 N HN 0.296 nan 8.380 nan 0.000 0.495 110 L N 0.790 121.870 121.223 -0.239 0.000 2.043 110 L HA -0.198 4.143 4.340 0.001 0.000 0.212 110 L C 2.440 179.036 176.870 -0.455 0.000 1.075 110 L CA 1.595 56.192 54.840 -0.405 0.000 0.752 110 L CB -0.200 41.621 42.059 -0.397 0.000 0.891 110 L HN 0.302 nan 8.230 nan 0.000 0.432 111 E N 0.480 120.306 120.200 -0.623 0.000 2.118 111 E HA -0.252 4.099 4.350 0.001 0.000 0.195 111 E C 1.860 178.057 176.600 -0.672 0.000 0.992 111 E CA 1.532 57.181 56.400 -1.251 0.000 0.804 111 E CB 0.095 28.976 29.700 -1.366 0.000 0.741 111 E HN 0.546 nan 8.360 nan 0.000 0.458 112 E N -0.299 119.646 120.200 -0.424 0.000 2.371 112 E HA -0.069 4.282 4.350 0.001 0.000 0.194 112 E C 1.174 177.627 176.600 -0.245 0.000 1.012 112 E CA 0.523 56.752 56.400 -0.286 0.000 0.860 112 E CB 0.232 29.809 29.700 -0.206 0.000 0.811 112 E HN 0.345 nan 8.360 nan 0.000 0.502 113 E N 0.247 120.279 120.200 -0.280 0.000 2.498 113 E HA 0.059 4.410 4.350 0.001 0.000 0.203 113 E C 1.524 177.950 176.600 -0.291 0.000 1.013 113 E CA -0.152 56.080 56.400 -0.279 0.000 0.927 113 E CB 0.512 30.047 29.700 -0.274 0.000 1.012 113 E HN -0.028 nan 8.360 nan 0.000 0.482 114 S N 1.513 117.092 115.700 -0.202 0.000 2.359 114 S HA -0.214 4.257 4.470 0.001 0.000 0.223 114 S C 2.145 176.731 174.600 -0.023 0.000 1.039 114 S CA 2.136 60.355 58.200 0.032 0.000 1.042 114 S CB -0.176 63.126 63.200 0.169 0.000 0.915 114 S HN 0.400 nan 8.310 nan 0.000 0.439 115 S N 0.818 116.464 115.700 -0.089 0.000 2.507 115 S HA 0.085 4.556 4.470 0.001 0.000 0.235 115 S C 0.861 175.357 174.600 -0.174 0.000 0.988 115 S CA 0.358 58.498 58.200 -0.100 0.000 0.944 115 S CB -0.648 62.500 63.200 -0.086 0.000 0.762 115 S HN 0.418 nan 8.310 nan 0.000 0.526 116 S N 1.581 117.101 115.700 -0.300 0.000 2.558 116 S HA 0.362 4.833 4.470 0.001 0.000 0.288 116 S C 1.498 175.812 174.600 -0.476 0.000 1.318 116 S CA 0.034 57.936 58.200 -0.497 0.000 1.056 116 S CB 0.786 63.365 63.200 -1.035 0.000 0.853 116 S HN 0.586 nan 8.310 nan 0.000 0.505 117 G N 1.032 109.641 108.800 -0.318 0.000 2.625 117 G HA2 -0.037 3.924 3.960 0.001 0.000 0.214 117 G HA3 -0.037 3.924 3.960 0.001 0.000 0.214 117 G C 0.501 175.314 174.900 -0.145 0.000 1.132 117 G CA 0.214 45.212 45.100 -0.170 0.000 0.782 117 G HN 0.768 nan 8.290 nan 0.000 0.538 118 F N -1.210 118.696 119.950 -0.075 0.000 2.647 118 F HA 0.649 5.177 4.527 0.001 0.000 0.300 118 F C -0.154 175.632 175.800 -0.023 0.000 1.106 118 F CA -1.417 56.513 58.000 -0.118 0.000 1.313 118 F CB 0.054 38.993 39.000 -0.101 0.000 1.007 118 F HN -0.208 nan 8.300 nan 0.000 0.536 119 L N 1.826 122.967 121.223 -0.136 0.000 2.410 119 L HA 0.558 4.899 4.340 0.001 0.000 0.270 119 L C -1.126 175.808 176.870 0.106 0.000 0.983 119 L CA -0.956 53.939 54.840 0.092 0.000 0.822 119 L CB 2.233 44.317 42.059 0.042 0.000 1.285 119 L HN 0.016 nan 8.230 nan 0.000 0.409 120 Q N 2.939 122.819 119.800 0.133 0.000 2.290 120 Q HA 0.419 4.759 4.340 0.001 0.000 0.269 120 Q C -1.526 174.338 176.000 -0.227 0.000 1.016 120 Q CA -0.355 55.365 55.803 -0.139 0.000 0.754 120 Q CB 1.651 30.087 28.738 -0.503 0.000 1.247 120 Q HN 0.387 nan 8.270 nan 0.000 0.451 121 F N 3.183 122.709 119.950 -0.707 0.000 2.368 121 F HA 0.712 5.240 4.527 0.001 0.000 0.315 121 F C -0.380 175.084 175.800 -0.560 0.000 1.145 121 F CA -0.219 57.070 58.000 -1.184 0.000 1.095 121 F CB 1.054 39.092 39.000 -1.604 0.000 1.286 121 F HN 0.773 nan 8.300 nan 0.000 0.530 122 N N 0.128 117.731 118.700 -1.829 0.000 3.265 122 N HA 0.329 5.069 4.740 0.001 0.000 0.235 122 N C -2.046 172.762 175.510 -1.169 0.000 1.343 122 N CA -0.440 51.953 53.050 -1.094 0.000 0.904 122 N CB 1.630 39.898 38.487 -0.365 0.000 1.492 122 N HN 0.777 nan 8.380 nan 0.000 0.504 123 T N -0.861 113.344 114.554 -0.580 0.000 2.901 123 T HA 0.447 4.797 4.350 0.001 0.000 0.293 123 T C -0.961 173.651 174.700 -0.146 0.000 1.084 123 T CA -0.836 61.086 62.100 -0.298 0.000 1.008 123 T CB 1.714 70.504 68.868 -0.130 0.000 1.170 123 T HN 0.504 nan 8.240 nan 0.000 0.509 124 N N 0.560 119.216 118.700 -0.074 0.000 2.573 124 N HA 0.285 5.026 4.740 0.001 0.000 0.262 124 N C 0.139 175.637 175.510 -0.020 0.000 1.029 124 N CA -0.707 52.317 53.050 -0.043 0.000 0.882 124 N CB 0.876 39.345 38.487 -0.030 0.000 1.204 124 N HN 0.596 nan 8.380 nan 0.000 0.519 125 N N 1.707 120.396 118.700 -0.018 0.000 2.166 125 N HA -0.128 4.612 4.740 0.001 0.000 0.186 125 N C 1.521 177.027 175.510 -0.006 0.000 1.019 125 N CA 0.895 53.941 53.050 -0.007 0.000 0.856 125 N CB 0.134 38.617 38.487 -0.006 0.000 0.993 125 N HN 0.252 nan 8.380 nan 0.000 0.426 126 V N 1.224 121.133 119.914 -0.009 0.000 2.223 126 V HA -0.205 3.916 4.120 0.001 0.000 0.244 126 V C 1.728 177.819 176.094 -0.006 0.000 1.045 126 V CA 1.624 63.919 62.300 -0.007 0.000 1.000 126 V CB -0.418 31.400 31.823 -0.008 0.000 0.635 126 V HN 0.315 nan 8.190 nan 0.000 0.445 127 K N -0.131 120.265 120.400 -0.005 0.000 2.525 127 K HA 0.010 4.331 4.320 0.001 0.000 0.192 127 K C 0.206 176.806 176.600 -0.000 0.000 1.029 127 K CA -0.089 56.197 56.287 -0.003 0.000 1.029 127 K CB 0.000 32.500 32.500 -0.000 0.000 0.814 127 K HN 0.217 nan 8.250 nan 0.000 0.503 128 K N 1.713 122.113 120.400 0.001 0.000 3.156 128 K HA -0.181 4.140 4.320 0.001 0.000 0.266 128 K C -0.590 176.019 176.600 0.015 0.000 0.966 128 K CA 1.058 57.348 56.287 0.006 0.000 0.719 128 K CB -1.884 30.616 32.500 0.000 0.000 1.333 128 K HN 0.631 nan 8.250 nan 0.000 0.468 129 N N -2.137 116.579 118.700 0.027 0.000 3.157 129 N HA 0.582 5.322 4.740 0.001 0.000 0.291 129 N C -0.611 174.954 175.510 0.091 0.000 1.515 129 N CA -0.234 52.853 53.050 0.061 0.000 0.807 129 N CB 1.230 39.749 38.487 0.054 0.000 1.672 129 N HN 0.014 nan 8.380 nan 0.000 0.592 130 S N -1.947 113.875 115.700 0.203 0.000 2.720 130 S HA 0.906 5.376 4.470 0.001 0.000 0.287 130 S C -1.047 173.729 174.600 0.293 0.000 1.168 130 S CA -0.369 57.933 58.200 0.170 0.000 0.832 130 S CB 0.983 64.412 63.200 0.382 0.000 1.166 130 S HN 1.515 nan 8.310 nan 0.000 0.493 131 S N -1.164 114.509 115.700 -0.044 0.000 2.615 131 S HA 0.781 5.251 4.470 0.001 0.000 0.269 131 S C -2.359 172.064 174.600 -0.296 0.000 1.161 131 S CA -0.923 57.284 58.200 0.011 0.000 0.817 131 S CB 0.488 63.727 63.200 0.066 0.000 1.131 131 S HN 0.869 nan 8.310 nan 0.000 0.467 132 W N 0.560 121.800 121.300 -0.101 0.000 2.936 132 W HA 0.645 5.306 4.660 0.002 0.000 0.338 132 W C -0.592 176.030 176.519 0.172 0.000 1.121 132 W CA -0.301 57.044 57.345 -0.000 0.000 1.209 132 W CB 1.877 31.306 29.460 -0.051 0.000 1.420 132 W HN 0.944 nan 8.180 nan 0.000 0.516 133 E N 2.368 122.840 120.200 0.455 0.000 2.165 133 E HA 0.248 4.598 4.350 0.001 0.000 0.266 133 E C -1.790 175.054 176.600 0.406 0.000 0.889 133 E CA -0.800 55.850 56.400 0.417 0.000 0.756 133 E CB 1.133 31.085 29.700 0.420 0.000 1.131 133 E HN 0.397 nan 8.360 nan 0.000 0.411 134 Y N 4.927 125.370 120.300 0.238 0.000 2.342 134 Y HA 0.413 4.963 4.550 0.001 0.000 0.338 134 Y C -1.047 174.896 175.900 0.072 0.000 0.965 134 Y CA -1.323 56.857 58.100 0.134 0.000 1.159 134 Y CB 0.812 39.303 38.460 0.051 0.000 1.157 134 Y HN 0.519 nan 8.280 nan 0.000 0.486 135 R N 5.416 125.853 120.500 -0.105 0.000 2.265 135 R HA 0.621 4.962 4.340 0.001 0.000 0.328 135 R C -1.463 174.548 176.300 -0.482 0.000 0.969 135 R CA -0.872 54.952 56.100 -0.460 0.000 0.832 135 R CB 1.922 31.617 30.300 -1.009 0.000 1.139 135 R HN 0.504 nan 8.270 nan 0.000 0.457 136 V N 5.085 124.763 119.914 -0.393 0.000 2.789 136 V HA 0.501 4.622 4.120 0.001 0.000 0.311 136 V C -1.724 174.108 176.094 -0.437 0.000 1.073 136 V CA -1.010 60.951 62.300 -0.566 0.000 0.921 136 V CB 2.186 33.370 31.823 -1.065 0.000 1.009 136 V HN 0.512 nan 8.190 nan 0.000 0.426 137 L N 7.046 127.934 121.223 -0.557 0.000 2.372 137 L HA 0.681 5.022 4.340 0.001 0.000 0.273 137 L C -1.244 175.345 176.870 -0.468 0.000 0.989 137 L CA -0.243 54.288 54.840 -0.516 0.000 0.841 137 L CB 1.007 42.761 42.059 -0.509 0.000 1.225 137 L HN 0.544 nan 8.230 nan 0.000 0.414 138 F N 2.534 122.413 119.950 -0.118 0.000 2.385 138 F HA 0.674 5.202 4.527 0.001 0.000 0.336 138 F C 0.804 176.613 175.800 0.014 0.000 1.100 138 F CA -0.173 57.789 58.000 -0.062 0.000 1.116 138 F CB 1.791 40.742 39.000 -0.083 0.000 1.166 138 F HN 0.429 nan 8.300 nan 0.000 0.511 139 S N 1.668 117.518 115.700 0.249 0.000 2.677 139 S HA 0.702 5.173 4.470 0.001 0.000 0.283 139 S C -1.228 173.509 174.600 0.230 0.000 1.159 139 S CA -0.692 57.671 58.200 0.271 0.000 1.001 139 S CB 1.618 64.926 63.200 0.180 0.000 1.032 139 S HN 0.323 nan 8.310 nan 0.000 0.487 140 V N 4.934 125.038 119.914 0.317 0.000 2.760 140 V HA 0.607 4.728 4.120 0.001 0.000 0.309 140 V C -2.313 174.010 176.094 0.383 0.000 1.077 140 V CA -2.084 60.374 62.300 0.264 0.000 0.910 140 V CB 2.190 34.140 31.823 0.212 0.000 1.008 140 V HN 0.610 nan 8.190 nan 0.000 0.424 141 P HA 0.257 nan 4.420 nan 0.000 0.274 141 P C 0.307 177.864 177.300 0.429 0.000 1.246 141 P CA -0.159 63.159 63.100 0.364 0.000 0.795 141 P CB 1.055 32.878 31.700 0.206 0.000 1.006 142 F N 0.524 120.541 119.950 0.113 0.000 2.206 142 F HA 0.192 4.719 4.527 0.001 0.000 0.298 142 F C 1.818 177.664 175.800 0.077 0.000 1.090 142 F CA 1.904 59.940 58.000 0.060 0.000 1.323 142 F CB -0.825 38.176 39.000 0.003 0.000 1.028 142 F HN 0.641 nan 8.300 nan 0.000 0.492 143 G N -0.667 108.296 108.800 0.272 0.000 2.347 143 G HA2 -0.103 3.857 3.960 0.001 0.000 0.477 143 G HA3 -0.103 3.857 3.960 0.001 0.000 0.477 143 G C -0.496 174.488 174.900 0.141 0.000 1.349 143 G CA -0.299 44.898 45.100 0.161 0.000 1.000 143 G HN -0.074 nan 8.290 nan 0.000 0.605 144 D N -0.485 119.973 120.400 0.096 0.000 2.378 144 D HA -0.030 4.611 4.640 0.001 0.000 0.227 144 D C 2.085 178.432 176.300 0.078 0.000 1.012 144 D CA 1.356 55.402 54.000 0.077 0.000 0.905 144 D CB 0.010 40.842 40.800 0.054 0.000 0.895 144 D HN 0.444 nan 8.370 nan 0.000 0.532 145 N N 0.000 118.755 118.700 0.092 0.000 2.409 145 N HA 0.012 4.753 4.740 0.001 0.000 0.179 145 N C 0.305 175.879 175.510 0.106 0.000 1.032 145 N CA 0.760 53.861 53.050 0.085 0.000 0.898 145 N CB 0.186 38.718 38.487 0.077 0.000 0.971 145 N HN 0.024 nan 8.380 nan 0.000 0.441 146 A N -0.140 122.769 122.820 0.149 0.000 3.370 146 A HA 0.462 4.783 4.320 0.001 0.000 0.295 146 A C -2.108 175.584 177.584 0.179 0.000 1.030 146 A CA -0.987 51.160 52.037 0.185 0.000 0.883 146 A CB 0.756 19.889 19.000 0.221 0.000 1.191 146 A HN -0.052 nan 8.150 nan 0.000 0.507 147 P HA -0.146 nan 4.420 nan 0.000 0.218 147 P C 1.348 178.660 177.300 0.019 0.000 1.146 147 P CA 1.705 64.846 63.100 0.067 0.000 0.813 147 P CB 0.332 32.057 31.700 0.043 0.000 0.778 148 S N -3.221 112.457 115.700 -0.037 0.000 2.558 148 S HA 0.077 4.547 4.470 0.001 0.000 0.217 148 S C 0.188 174.533 174.600 -0.425 0.000 0.975 148 S CA 0.251 58.319 58.200 -0.220 0.000 0.912 148 S CB -0.422 62.577 63.200 -0.335 0.000 0.776 148 S HN 0.144 nan 8.310 nan 0.000 0.526 149 Y N 1.246 121.428 120.300 -0.196 0.000 2.409 149 Y HA 0.606 5.157 4.550 0.001 0.000 0.339 149 Y C -0.285 175.393 175.900 -0.369 0.000 1.033 149 Y CA -1.633 56.138 58.100 -0.548 0.000 1.094 149 Y CB 1.031 38.734 38.460 -1.261 0.000 1.210 149 Y HN 0.165 nan 8.280 nan 0.000 0.456 150 F N -0.789 118.927 119.950 -0.390 0.000 2.711 150 F HA 0.719 5.247 4.527 0.001 0.000 0.313 150 F C -2.286 173.549 175.800 0.058 0.000 1.141 150 F CA -2.072 55.927 58.000 -0.001 0.000 0.941 150 F CB 1.036 40.067 39.000 0.052 0.000 1.349 150 F HN 0.245 nan 8.300 nan 0.000 0.464 151 Y N 0.315 120.878 120.300 0.438 0.000 2.420 151 Y HA 0.692 5.243 4.550 0.001 0.000 0.334 151 Y C -0.063 175.961 175.900 0.207 0.000 1.094 151 Y CA -0.893 57.336 58.100 0.216 0.000 1.126 151 Y CB 2.254 40.833 38.460 0.197 0.000 1.217 151 Y HN 0.699 nan 8.280 nan 0.000 0.462 152 S N 2.539 118.388 115.700 0.247 0.000 2.561 152 S HA 0.451 4.921 4.470 0.001 0.000 0.303 152 S C -1.591 173.063 174.600 0.090 0.000 1.110 152 S CA -0.521 57.791 58.200 0.186 0.000 1.034 152 S CB 0.855 64.130 63.200 0.124 0.000 1.010 152 S HN 0.465 nan 8.310 nan 0.000 0.482 153 L N 5.664 126.923 121.223 0.060 0.000 2.335 153 L HA 0.488 4.828 4.340 0.001 0.000 0.268 153 L C -0.814 176.041 176.870 -0.025 0.000 1.037 153 L CA -0.365 54.443 54.840 -0.054 0.000 0.895 153 L CB 0.762 42.734 42.059 -0.144 0.000 1.266 153 L HN 0.442 nan 8.230 nan 0.000 0.439 154 V N 3.807 123.703 119.914 -0.030 0.000 2.425 154 V HA 0.213 4.334 4.120 0.001 0.000 0.276 154 V C 0.495 176.632 176.094 0.071 0.000 1.017 154 V CA 0.229 62.419 62.300 -0.184 0.000 1.062 154 V CB -0.080 31.651 31.823 -0.154 0.000 0.997 154 V HN 0.778 nan 8.190 nan 0.000 0.476 155 T N 3.668 118.237 114.554 0.025 0.000 2.841 155 T HA 0.647 4.998 4.350 0.001 0.000 0.283 155 T C 0.063 174.892 174.700 0.215 0.000 1.000 155 T CA -0.596 61.629 62.100 0.208 0.000 0.977 155 T CB 1.820 70.798 68.868 0.184 0.000 0.979 155 T HN 0.825 nan 8.240 nan 0.000 0.446 156 T N 0.375 115.141 114.554 0.353 0.000 2.861 156 T HA 0.781 5.131 4.350 0.001 0.000 0.287 156 T C -0.690 174.188 174.700 0.296 0.000 1.003 156 T CA -0.807 61.460 62.100 0.279 0.000 0.977 156 T CB 0.629 69.757 68.868 0.433 0.000 0.996 156 T HN 0.506 nan 8.240 nan 0.000 0.448 157 I N 3.423 124.160 120.570 0.278 0.000 2.418 157 I HA 0.407 4.577 4.170 0.001 0.000 0.287 157 I C -1.125 175.219 176.117 0.379 0.000 1.008 157 I CA -1.119 60.383 61.300 0.336 0.000 1.104 157 I CB 1.975 40.243 38.000 0.447 0.000 1.264 157 I HN 0.494 nan 8.210 nan 0.000 0.438 158 L N 8.459 129.863 121.223 0.301 0.000 2.295 158 L HA 0.524 4.865 4.340 0.001 0.000 0.281 158 L C -0.709 176.308 176.870 0.246 0.000 1.018 158 L CA -0.243 54.770 54.840 0.288 0.000 0.841 158 L CB 0.596 42.790 42.059 0.225 0.000 1.218 158 L HN 0.322 nan 8.230 nan 0.000 0.424 159 I N 4.085 124.826 120.570 0.285 0.000 2.353 159 I HA 0.396 4.567 4.170 0.001 0.000 0.293 159 I C 0.189 176.524 176.117 0.363 0.000 0.992 159 I CA -0.140 61.299 61.300 0.232 0.000 1.268 159 I CB 1.332 39.355 38.000 0.038 0.000 1.387 159 I HN 0.523 nan 8.210 nan 0.000 0.478 160 T N 5.534 120.321 114.554 0.388 0.000 2.841 160 T HA 0.810 5.161 4.350 0.001 0.000 0.283 160 T C -0.196 174.800 174.700 0.492 0.000 1.000 160 T CA -0.515 61.835 62.100 0.417 0.000 0.977 160 T CB 2.160 71.166 68.868 0.230 0.000 0.979 160 T HN 0.776 nan 8.240 nan 0.000 0.446 161 A N 2.029 125.145 122.820 0.493 0.000 2.569 161 A HA 0.710 5.031 4.320 0.001 0.000 0.290 161 A C -1.051 176.528 177.584 -0.009 0.000 1.136 161 A CA -0.980 51.133 52.037 0.126 0.000 0.710 161 A CB 1.120 20.044 19.000 -0.127 0.000 1.303 161 A HN 0.800 nan 8.150 nan 0.000 0.413 162 D N 1.286 121.578 120.400 -0.179 0.000 2.558 162 D HA 0.322 4.963 4.640 0.001 0.000 0.221 162 D C -0.660 175.526 176.300 -0.189 0.000 1.143 162 D CA 0.420 54.338 54.000 -0.137 0.000 1.010 162 D CB -0.111 40.600 40.800 -0.149 0.000 1.068 162 D HN 0.371 nan 8.370 nan 0.000 0.511 163 I N 0.894 121.385 120.570 -0.133 0.000 2.497 163 I HA 0.063 4.234 4.170 0.001 0.000 0.284 163 I C 1.159 177.285 176.117 0.014 0.000 1.060 163 I CA -0.660 60.535 61.300 -0.175 0.000 1.071 163 I CB 2.394 40.087 38.000 -0.513 0.000 1.216 163 I HN 0.060 nan 8.210 nan 0.000 0.442 164 E N 3.260 123.459 120.200 -0.001 0.000 2.028 164 E HA -0.073 4.277 4.350 0.001 0.000 0.191 164 E C 0.249 176.917 176.600 0.113 0.000 0.988 164 E CA 1.027 57.456 56.400 0.050 0.000 0.799 164 E CB 0.450 30.157 29.700 0.012 0.000 0.755 164 E HN 0.500 nan 8.360 nan 0.000 0.447 165 E N 0.256 120.496 120.200 0.068 0.000 2.250 165 E HA 0.061 4.411 4.350 0.001 0.000 0.269 165 E C 0.363 177.009 176.600 0.077 0.000 1.018 165 E CA -0.096 56.342 56.400 0.064 0.000 0.873 165 E CB 1.389 31.073 29.700 -0.026 0.000 1.134 165 E HN -0.001 nan 8.360 nan 0.000 0.403 166 K N 0.582 120.923 120.400 -0.098 0.000 2.211 166 K HA -0.105 4.216 4.320 0.001 0.000 0.203 166 K C 1.517 177.573 176.600 -0.907 0.000 1.050 166 K CA 1.559 57.473 56.287 -0.622 0.000 0.945 166 K CB 0.042 31.953 32.500 -0.982 0.000 0.732 166 K HN 0.547 nan 8.250 nan 0.000 0.451 167 T N -3.039 111.091 114.554 -0.707 0.000 3.085 167 T HA 0.024 4.375 4.350 0.001 0.000 0.263 167 T C 1.868 176.272 174.700 -0.494 0.000 1.127 167 T CA 0.711 62.254 62.100 -0.929 0.000 1.103 167 T CB -0.095 68.590 68.868 -0.306 0.000 0.921 167 T HN 0.253 nan 8.240 nan 0.000 0.510 168 G N 0.061 108.690 108.800 -0.284 0.000 2.509 168 G HA2 -0.065 3.896 3.960 0.001 0.000 0.218 168 G HA3 -0.065 3.896 3.960 0.001 0.000 0.218 168 G C 0.930 175.701 174.900 -0.214 0.000 1.124 168 G CA 0.103 45.073 45.100 -0.217 0.000 0.776 168 G HN 0.672 nan 8.290 nan 0.000 0.547 169 W N -0.272 120.937 121.300 -0.151 0.000 2.942 169 W HA 0.363 5.024 4.660 0.001 0.000 0.263 169 W C 0.671 177.363 176.519 0.289 0.000 1.296 169 W CA -1.385 56.012 57.345 0.087 0.000 1.504 169 W CB -0.138 29.447 29.460 0.209 0.000 1.096 169 W HN -0.010 nan 8.180 nan 0.000 0.639 170 W N 1.593 123.035 121.300 0.237 0.000 2.264 170 W HA 0.325 4.985 4.660 0.001 0.000 0.331 170 W C 1.360 177.929 176.519 0.083 0.000 1.364 170 W CA 0.231 57.649 57.345 0.121 0.000 1.253 170 W CB 0.331 29.838 29.460 0.080 0.000 1.215 170 W HN 0.131 nan 8.180 nan 0.000 0.561 171 G N 2.833 111.818 108.800 0.308 0.000 2.198 171 G HA2 -0.313 3.647 3.960 0.001 0.000 0.257 171 G HA3 -0.313 3.647 3.960 0.001 0.000 0.257 171 G C -0.268 174.724 174.900 0.153 0.000 1.042 171 G CA -0.677 44.527 45.100 0.174 0.000 0.791 171 G HN 0.461 nan 8.290 nan 0.000 0.502 172 L N 0.826 122.161 121.223 0.187 0.000 2.439 172 L HA 0.569 4.910 4.340 0.001 0.000 0.269 172 L C 1.400 178.343 176.870 0.121 0.000 1.179 172 L CA 0.481 55.420 54.840 0.164 0.000 0.828 172 L CB 0.912 43.106 42.059 0.225 0.000 1.106 172 L HN 0.488 nan 8.230 nan 0.000 0.467 173 T N -2.834 111.781 114.554 0.101 0.000 2.910 173 T HA 0.236 4.587 4.350 0.001 0.000 0.287 173 T C 0.980 175.726 174.700 0.076 0.000 1.050 173 T CA -0.158 61.988 62.100 0.077 0.000 1.011 173 T CB 1.555 70.459 68.868 0.060 0.000 1.195 173 T HN 0.595 nan 8.240 nan 0.000 0.540 174 S N 0.353 116.090 115.700 0.061 0.000 2.442 174 S HA -0.099 4.372 4.470 0.001 0.000 0.236 174 S C 1.829 176.463 174.600 0.058 0.000 1.007 174 S CA 1.161 59.394 58.200 0.055 0.000 0.965 174 S CB -0.924 62.305 63.200 0.047 0.000 0.773 174 S HN 0.631 nan 8.310 nan 0.000 0.504 175 S N 0.981 116.716 115.700 0.058 0.000 2.458 175 S HA 0.112 4.583 4.470 0.001 0.000 0.223 175 S C 0.715 175.357 174.600 0.070 0.000 1.019 175 S CA 0.176 58.410 58.200 0.056 0.000 0.937 175 S CB -0.412 62.813 63.200 0.043 0.000 0.788 175 S HN 0.605 nan 8.310 nan 0.000 0.511 176 T N 3.334 117.937 114.554 0.082 0.000 2.867 176 T HA -0.022 4.329 4.350 0.001 0.000 0.290 176 T C -0.117 174.663 174.700 0.133 0.000 1.025 176 T CA 0.843 62.999 62.100 0.094 0.000 1.146 176 T CB 0.103 69.044 68.868 0.122 0.000 1.024 176 T HN 0.193 nan 8.240 nan 0.000 0.519 177 K N 2.829 123.270 120.400 0.068 0.000 2.292 177 K HA 0.470 4.791 4.320 0.001 0.000 0.257 177 K C -0.461 176.066 176.600 -0.121 0.000 0.940 177 K CA -0.859 55.455 56.287 0.045 0.000 0.811 177 K CB 0.581 33.089 32.500 0.014 0.000 1.120 177 K HN 0.374 nan 8.250 nan 0.000 0.428 178 K N 1.604 121.810 120.400 -0.323 0.000 2.305 178 K HA 0.174 4.495 4.320 0.001 0.000 0.268 178 K C -1.010 175.203 176.600 -0.645 0.000 1.034 178 K CA -0.824 55.040 56.287 -0.706 0.000 0.879 178 K CB 1.041 32.690 32.500 -1.419 0.000 1.506 178 K HN 0.662 nan 8.250 nan 0.000 0.425 179 N N 1.488 119.831 118.700 -0.595 0.000 3.105 179 N HA 0.203 4.943 4.740 0.001 0.000 0.256 179 N C -1.155 174.186 175.510 -0.282 0.000 1.174 179 N CA -0.129 52.736 53.050 -0.309 0.000 1.030 179 N CB 0.013 38.387 38.487 -0.189 0.000 1.305 179 N HN 0.156 nan 8.380 nan 0.000 0.509 180 F N 1.436 121.382 119.950 -0.006 0.000 2.384 180 F HA 0.476 5.003 4.527 0.001 0.000 0.338 180 F C 0.852 176.669 175.800 0.029 0.000 1.103 180 F CA -0.670 57.343 58.000 0.022 0.000 1.157 180 F CB 1.289 40.295 39.000 0.010 0.000 1.167 180 F HN 0.209 nan 8.300 nan 0.000 0.529 181 A N 2.318 125.303 122.820 0.275 0.000 2.365 181 A HA 0.852 5.172 4.320 0.001 0.000 0.318 181 A C -1.431 176.242 177.584 0.148 0.000 1.091 181 A CA -0.674 51.458 52.037 0.159 0.000 0.763 181 A CB 1.359 20.434 19.000 0.125 0.000 1.248 181 A HN 0.532 nan 8.150 nan 0.000 0.442 182 V N 1.738 121.702 119.914 0.084 0.000 2.709 182 V HA 0.559 4.679 4.120 0.001 0.000 0.308 182 V C -0.421 175.691 176.094 0.030 0.000 1.062 182 V CA -0.466 61.869 62.300 0.059 0.000 0.901 182 V CB 1.752 33.583 31.823 0.014 0.000 1.003 182 V HN 0.967 nan 8.190 nan 0.000 0.425 183 Q N 4.164 124.000 119.800 0.060 0.000 2.320 183 Q HA 0.648 4.989 4.340 0.001 0.000 0.268 183 Q C -1.661 174.379 176.000 0.067 0.000 1.023 183 Q CA -0.455 55.373 55.803 0.041 0.000 0.744 183 Q CB 1.663 30.445 28.738 0.074 0.000 1.246 183 Q HN 0.786 nan 8.270 nan 0.000 0.462 184 I N 2.997 123.558 120.570 -0.014 0.000 2.354 184 I HA 0.382 4.553 4.170 0.001 0.000 0.292 184 I C -0.870 175.279 176.117 0.053 0.000 0.989 184 I CA -0.759 60.567 61.300 0.043 0.000 1.188 184 I CB 1.672 39.642 38.000 -0.051 0.000 1.342 184 I HN 0.528 nan 8.210 nan 0.000 0.457 185 D N 5.572 126.062 120.400 0.151 0.000 2.492 185 D HA 0.709 5.350 4.640 0.001 0.000 0.248 185 D C -0.802 175.575 176.300 0.128 0.000 1.101 185 D CA -0.091 53.910 54.000 0.002 0.000 0.840 185 D CB 2.100 42.923 40.800 0.037 0.000 1.209 185 D HN 0.650 nan 8.370 nan 0.000 0.524 186 A N 2.492 125.247 122.820 -0.109 0.000 2.427 186 A HA 0.677 4.998 4.320 0.001 0.000 0.298 186 A C -1.569 176.009 177.584 -0.011 0.000 1.036 186 A CA -0.681 51.391 52.037 0.059 0.000 0.701 186 A CB 1.018 20.036 19.000 0.031 0.000 1.250 186 A HN 0.563 nan 8.150 nan 0.000 0.412 187 L N 1.670 123.053 121.223 0.266 0.000 2.356 187 L HA 0.608 4.949 4.340 0.001 0.000 0.277 187 L C -0.271 176.686 176.870 0.145 0.000 0.996 187 L CA -0.314 54.785 54.840 0.431 0.000 0.822 187 L CB 1.535 44.155 42.059 0.935 0.000 1.256 187 L HN 0.871 nan 8.230 nan 0.000 0.413 188 E N 5.242 125.458 120.200 0.026 0.000 2.156 188 E HA 0.485 4.836 4.350 0.001 0.000 0.279 188 E C -1.569 175.040 176.600 0.016 0.000 0.965 188 E CA -0.595 55.765 56.400 -0.068 0.000 0.789 188 E CB 1.315 30.956 29.700 -0.099 0.000 1.098 188 E HN 0.569 nan 8.360 nan 0.000 0.397 189 L N 3.574 124.843 121.223 0.077 0.000 2.342 189 L HA 0.492 4.833 4.340 0.001 0.000 0.271 189 L C -0.666 176.224 176.870 0.033 0.000 1.008 189 L CA -1.181 53.683 54.840 0.041 0.000 0.818 189 L CB 2.055 44.107 42.059 -0.011 0.000 1.296 189 L HN 0.302 nan 8.230 nan 0.000 0.427 190 V N 3.287 123.184 119.914 -0.028 0.000 2.350 190 V HA 0.460 4.581 4.120 0.001 0.000 0.276 190 V C -0.246 175.669 176.094 -0.298 0.000 1.028 190 V CA -0.454 61.780 62.300 -0.109 0.000 0.860 190 V CB 1.856 33.668 31.823 -0.018 0.000 0.990 190 V HN 0.485 nan 8.190 nan 0.000 0.453 191 V N 6.407 125.969 119.914 -0.586 0.000 2.823 191 V HA 0.811 4.932 4.120 0.001 0.000 0.312 191 V C -0.653 174.994 176.094 -0.746 0.000 1.072 191 V CA -0.701 61.169 62.300 -0.718 0.000 0.937 191 V CB 2.182 33.440 31.823 -0.942 0.000 1.013 191 V HN 0.968 nan 8.190 nan 0.000 0.430 192 K N 3.764 123.879 120.400 -0.475 0.000 2.328 192 K HA 0.569 4.890 4.320 0.001 0.000 0.246 192 K C -0.606 175.911 176.600 -0.138 0.000 0.955 192 K CA -0.949 55.018 56.287 -0.533 0.000 0.817 192 K CB 2.035 33.927 32.500 -1.013 0.000 1.208 192 K HN 0.694 nan 8.250 nan 0.000 0.432 193 K N 0.449 120.801 120.400 -0.081 0.000 2.543 193 K HA -0.053 4.268 4.320 0.001 0.000 0.279 193 K C 0.567 177.173 176.600 0.010 0.000 1.001 193 K CA 1.958 58.259 56.287 0.023 0.000 1.088 193 K CB -0.278 32.201 32.500 -0.034 0.000 0.863 193 K HN 0.932 nan 8.250 nan 0.000 0.488 194 G N 3.497 112.333 108.800 0.060 0.000 2.179 194 G HA2 -0.257 3.703 3.960 0.001 0.000 0.220 194 G HA3 -0.257 3.703 3.960 0.001 0.000 0.220 194 G C -0.250 174.696 174.900 0.076 0.000 0.990 194 G CA -0.088 45.035 45.100 0.039 0.000 0.646 194 G HN 0.618 nan 8.290 nan 0.000 0.517 195 F N 3.231 123.179 119.950 -0.002 0.000 2.506 195 F HA 0.621 5.149 4.527 0.001 0.000 0.371 195 F C 0.305 176.110 175.800 0.009 0.000 1.078 195 F CA -0.657 57.340 58.000 -0.005 0.000 1.195 195 F CB 0.613 39.592 39.000 -0.037 0.000 1.099 195 F HN -0.115 nan 8.300 nan 0.000 0.548 196 K N 5.491 125.405 120.400 -0.810 0.000 2.164 196 K HA 0.593 4.914 4.320 0.001 0.000 0.258 196 K C -0.615 175.330 176.600 -1.092 0.000 0.951 196 K CA -0.767 55.096 56.287 -0.708 0.000 0.844 196 K CB 1.769 34.086 32.500 -0.305 0.000 1.099 196 K HN 0.696 nan 8.250 nan 0.000 0.435 197 A N 4.230 126.652 122.820 -0.664 0.000 2.409 197 A HA 0.423 4.744 4.320 0.001 0.000 0.262 197 A C -1.892 175.623 177.584 -0.116 0.000 1.113 197 A CA -0.892 50.934 52.037 -0.353 0.000 0.790 197 A CB -0.511 18.507 19.000 0.031 0.000 1.046 197 A HN 0.419 nan 8.150 nan 0.000 0.496 198 P HA 0.000 nan 4.420 nan 0.000 0.216 198 P CA 0.000 63.168 63.100 0.113 0.000 0.800 198 P CB 0.000 31.840 31.700 0.234 0.000 0.726