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 3mlv_1_M DATA FIRST_RESID 1 DATA SEQUENCE SYLLTQPPSX VSVSPGQTAS IScSGDKLDD KYVSWYYQRP GQSPVLLMYQ DATA SEQUENCE DFKRPSGIPE RLSGSKSGKT ATLTISGTQS LDEGDYYcQA WDASGTKLTV DATA SEQUENCE LFGEGRLTVL AQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHKSYScQVT DATA SEQUENCE HEGSTVEKTV APT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.656 174.600 0.094 0.000 1.055 1 S CA 0.000 58.232 58.200 0.054 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 Y N 3.377 123.675 120.300 -0.003 0.000 2.342 2 Y HA 0.834 5.380 4.550 -0.007 0.000 0.334 2 Y C -0.941 174.954 175.900 -0.008 0.000 1.067 2 Y CA -1.101 56.998 58.100 -0.003 0.000 1.128 2 Y CB 0.577 39.037 38.460 -0.001 0.000 1.200 2 Y HN 0.494 nan 8.280 nan 0.000 0.464 3 L N 5.633 126.884 121.223 0.046 0.000 2.352 3 L HA 0.491 4.827 4.340 -0.006 0.000 0.269 3 L C -0.476 176.421 176.870 0.046 0.000 1.034 3 L CA -1.087 53.733 54.840 -0.033 0.000 0.806 3 L CB 1.804 43.870 42.059 0.011 0.000 1.244 3 L HN 0.809 nan 8.230 nan 0.000 0.447 4 L N 1.363 122.585 121.223 -0.002 0.000 2.305 4 L HA 0.413 4.749 4.340 -0.006 0.000 0.284 4 L C -0.211 176.692 176.870 0.055 0.000 1.013 4 L CA -0.334 54.532 54.840 0.044 0.000 0.819 4 L CB 1.754 43.812 42.059 -0.002 0.000 1.227 4 L HN 0.544 nan 8.230 nan 0.000 0.417 5 T N 2.889 117.487 114.554 0.072 0.000 2.771 5 T HA 0.470 4.817 4.350 -0.006 0.000 0.281 5 T C -0.352 174.401 174.700 0.087 0.000 0.982 5 T CA -0.533 61.610 62.100 0.073 0.000 0.978 5 T CB 1.553 70.462 68.868 0.068 0.000 0.930 5 T HN 0.496 nan 8.240 nan 0.000 0.447 6 Q N 2.672 122.526 119.800 0.090 0.000 2.413 6 Q HA 0.445 4.781 4.340 -0.006 0.000 0.276 6 Q C -2.554 173.496 176.000 0.083 0.000 1.099 6 Q CA -2.457 53.413 55.803 0.112 0.000 0.814 6 Q CB 2.063 30.881 28.738 0.132 0.000 1.379 6 Q HN 0.381 nan 8.270 nan 0.000 0.436 7 P HA 0.080 nan 4.420 nan 0.000 0.271 7 P C -2.368 174.957 177.300 0.042 0.000 1.216 7 P CA -1.196 61.935 63.100 0.051 0.000 0.771 7 P CB 0.740 32.466 31.700 0.044 0.000 0.864 8 P HA -0.088 nan 4.420 nan 0.000 0.219 8 P C 0.554 177.860 177.300 0.010 0.000 1.150 8 P CA 1.345 64.456 63.100 0.017 0.000 0.814 8 P CB 0.189 31.897 31.700 0.013 0.000 0.787 12 S N 2.848 118.538 115.700 -0.017 0.000 2.482 12 S HA 0.918 5.384 4.470 -0.006 0.000 0.303 12 S C -1.348 173.249 174.600 -0.005 0.000 1.091 12 S CA -0.454 57.741 58.200 -0.008 0.000 1.057 12 S CB 1.821 65.013 63.200 -0.015 0.000 1.031 12 S HN 1.345 nan 8.310 nan 0.000 0.485 13 V N 3.796 123.715 119.914 0.009 0.000 2.808 13 V HA 0.593 4.709 4.120 -0.006 0.000 0.308 13 V C -0.330 175.781 176.094 0.029 0.000 1.099 13 V CA -0.466 61.839 62.300 0.007 0.000 0.920 13 V CB 2.369 34.186 31.823 -0.011 0.000 1.014 13 V HN 0.982 nan 8.190 nan 0.000 0.425 14 S N 7.868 123.584 115.700 0.026 0.000 2.548 14 S HA 0.395 4.861 4.470 -0.006 0.000 0.277 14 S C -2.569 172.048 174.600 0.029 0.000 1.315 14 S CA -0.706 57.516 58.200 0.038 0.000 1.050 14 S CB 1.085 64.304 63.200 0.032 0.000 0.918 14 S HN 0.755 nan 8.310 nan 0.000 0.497 15 P HA -0.003 nan 4.420 nan 0.000 0.259 15 P C 0.906 178.215 177.300 0.015 0.000 1.163 15 P CA 1.107 64.225 63.100 0.029 0.000 0.760 15 P CB -0.140 31.580 31.700 0.033 0.000 0.762 16 G N 1.957 110.762 108.800 0.008 0.000 2.225 16 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.254 16 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.254 16 G C 0.301 175.198 174.900 -0.005 0.000 0.988 16 G CA -0.112 44.988 45.100 0.000 0.000 0.625 16 G HN 0.579 nan 8.290 nan 0.000 0.527 17 Q N 0.146 119.943 119.800 -0.004 0.000 2.414 17 Q HA 0.536 4.872 4.340 -0.006 0.000 0.206 17 Q C -0.100 175.887 176.000 -0.022 0.000 1.058 17 Q CA 0.370 56.167 55.803 -0.011 0.000 1.025 17 Q CB 0.511 29.244 28.738 -0.007 0.000 1.196 17 Q HN 0.231 nan 8.270 nan 0.000 0.586 18 T N 0.514 115.050 114.554 -0.030 0.000 2.824 18 T HA 0.557 4.903 4.350 -0.006 0.000 0.280 18 T C -0.985 173.679 174.700 -0.059 0.000 0.995 18 T CA -0.552 61.520 62.100 -0.046 0.000 1.009 18 T CB 1.232 70.072 68.868 -0.046 0.000 0.955 18 T HN 0.583 nan 8.240 nan 0.000 0.452 19 A N 2.339 125.107 122.820 -0.087 0.000 2.330 19 A HA 0.742 5.058 4.320 -0.006 0.000 0.327 19 A C -0.026 177.470 177.584 -0.147 0.000 1.155 19 A CA -0.618 51.353 52.037 -0.110 0.000 0.803 19 A CB 1.079 20.001 19.000 -0.130 0.000 1.208 19 A HN 0.656 nan 8.150 nan 0.000 0.477 20 S N 1.358 116.983 115.700 -0.125 0.000 2.449 20 S HA 0.646 5.112 4.470 -0.006 0.000 0.310 20 S C -0.612 173.908 174.600 -0.133 0.000 1.096 20 S CA -0.266 57.854 58.200 -0.133 0.000 1.095 20 S CB 0.375 63.528 63.200 -0.078 0.000 1.007 20 S HN 0.526 nan 8.310 nan 0.000 0.474 21 I N 3.273 123.729 120.570 -0.190 0.000 2.406 21 I HA 0.364 4.530 4.170 -0.006 0.000 0.290 21 I C 0.275 176.413 176.117 0.035 0.000 0.999 21 I CA -0.457 60.783 61.300 -0.100 0.000 1.124 21 I CB 2.042 39.943 38.000 -0.166 0.000 1.289 21 I HN 0.588 nan 8.210 nan 0.000 0.441 22 S N 4.450 120.243 115.700 0.155 0.000 2.654 22 S HA 0.605 5.071 4.470 -0.006 0.000 0.283 22 S C -0.625 174.194 174.600 0.365 0.000 1.180 22 S CA -0.688 57.657 58.200 0.243 0.000 1.021 22 S CB 1.929 65.213 63.200 0.139 0.000 1.018 22 S HN 0.740 nan 8.310 nan 0.000 0.532 23 c N 2.938 121.744 118.600 0.343 0.000 2.478 23 c HA 0.710 5.277 4.570 -0.006 0.000 0.334 23 c C -0.369 173.807 174.090 0.145 0.000 1.106 23 c CA -0.367 56.082 56.329 0.200 0.000 1.363 23 c CB -0.120 42.416 42.510 0.043 0.000 1.941 23 c HN 0.953 nan 8.230 nan 0.000 0.436 24 S N 3.601 119.370 115.700 0.114 0.000 2.525 24 S HA 0.928 5.394 4.470 -0.006 0.000 0.290 24 S C -0.007 174.658 174.600 0.108 0.000 1.152 24 S CA -0.450 57.809 58.200 0.099 0.000 1.072 24 S CB 1.720 64.969 63.200 0.083 0.000 1.027 24 S HN 1.360 nan 8.310 nan 0.000 0.500 25 G N 0.423 109.290 108.800 0.112 0.000 2.733 25 G HA2 0.419 4.375 3.960 -0.006 0.000 0.297 25 G HA3 0.419 4.375 3.960 -0.006 0.000 0.297 25 G C -0.454 174.472 174.900 0.044 0.000 1.452 25 G CA -0.677 44.531 45.100 0.180 0.000 0.940 25 G HN 0.572 nan 8.290 nan 0.000 0.547 26 D N 0.383 120.778 120.400 -0.008 0.000 2.224 26 D HA -0.013 4.624 4.640 -0.006 0.000 0.205 26 D C 1.673 177.772 176.300 -0.336 0.000 0.965 26 D CA 0.988 54.902 54.000 -0.143 0.000 0.852 26 D CB 0.302 41.063 40.800 -0.065 0.000 0.947 26 D HN 0.381 nan 8.370 nan 0.000 0.494 27 K N -0.013 119.937 120.400 -0.749 0.000 2.440 27 K HA 0.194 4.510 4.320 -0.006 0.000 0.206 27 K C 1.210 177.595 176.600 -0.359 0.000 1.025 27 K CA -0.188 55.739 56.287 -0.601 0.000 1.135 27 K CB 0.772 32.777 32.500 -0.825 0.000 0.856 27 K HN 0.209 nan 8.250 nan 0.000 0.502 28 L N 1.580 122.675 121.223 -0.213 0.000 2.376 28 L HA -0.156 4.181 4.340 -0.006 0.000 0.219 28 L C 1.448 178.301 176.870 -0.029 0.000 1.133 28 L CA 1.091 55.905 54.840 -0.042 0.000 0.816 28 L CB -0.412 41.672 42.059 0.042 0.000 0.933 28 L HN 0.307 nan 8.230 nan 0.000 0.449 29 D N -0.674 119.691 120.400 -0.059 0.000 2.312 29 D HA -0.194 4.442 4.640 -0.006 0.000 0.211 29 D C 1.059 177.328 176.300 -0.051 0.000 0.964 29 D CA 0.860 54.840 54.000 -0.034 0.000 0.877 29 D CB -0.268 40.509 40.800 -0.038 0.000 0.924 29 D HN 0.463 nan 8.370 nan 0.000 0.515 30 D N -0.840 119.505 120.400 -0.091 0.000 2.650 30 D HA 0.163 4.799 4.640 -0.006 0.000 0.265 30 D C -0.518 175.672 176.300 -0.183 0.000 1.339 30 D CA -0.520 53.404 54.000 -0.126 0.000 0.816 30 D CB -0.034 40.699 40.800 -0.112 0.000 1.091 30 D HN -0.132 nan 8.370 nan 0.000 0.483 31 K N 0.596 120.913 120.400 -0.138 0.000 2.507 31 K HA 0.290 4.606 4.320 -0.006 0.000 0.252 31 K C -1.230 175.367 176.600 -0.006 0.000 0.943 31 K CA -0.575 55.650 56.287 -0.103 0.000 0.808 31 K CB 1.145 33.670 32.500 0.042 0.000 1.142 31 K HN -0.165 nan 8.250 nan 0.000 0.426 32 Y N 1.109 121.487 120.300 0.130 0.000 2.805 32 Y HA 0.058 4.604 4.550 -0.007 0.000 0.337 32 Y C 0.569 176.570 175.900 0.168 0.000 1.252 32 Y CA -0.313 57.876 58.100 0.149 0.000 1.515 32 Y CB 0.263 38.809 38.460 0.143 0.000 1.305 32 Y HN 0.117 nan 8.280 nan 0.000 0.600 33 V N 3.388 123.495 119.914 0.322 0.000 2.495 33 V HA 0.418 4.534 4.120 -0.006 0.000 0.298 33 V C -0.141 176.043 176.094 0.151 0.000 1.031 33 V CA -0.903 61.496 62.300 0.165 0.000 0.871 33 V CB 1.747 33.619 31.823 0.081 0.000 0.988 33 V HN 0.804 nan 8.190 nan 0.000 0.432 34 S N 2.951 118.706 115.700 0.092 0.000 2.638 34 S HA 0.696 5.163 4.470 -0.006 0.000 0.298 34 S C -1.298 173.270 174.600 -0.054 0.000 1.111 34 S CA -0.497 57.762 58.200 0.098 0.000 1.027 34 S CB 1.270 64.568 63.200 0.162 0.000 1.064 34 S HN 0.632 nan 8.310 nan 0.000 0.525 35 W N 1.192 122.476 121.300 -0.026 0.000 2.785 35 W HA 0.604 5.261 4.660 -0.004 0.000 0.333 35 W C -1.403 175.054 176.519 -0.103 0.000 1.062 35 W CA -0.513 56.893 57.345 0.102 0.000 1.233 35 W CB 0.902 30.456 29.460 0.156 0.000 1.413 35 W HN 0.530 nan 8.180 nan 0.000 0.489 36 Y N 1.864 122.478 120.300 0.522 0.000 2.462 36 Y HA 0.400 4.947 4.550 -0.005 0.000 0.346 36 Y C -0.602 175.523 175.900 0.376 0.000 0.976 36 Y CA -1.739 56.597 58.100 0.393 0.000 1.044 36 Y CB 1.363 39.995 38.460 0.286 0.000 1.230 36 Y HN 0.393 nan 8.280 nan 0.000 0.455 37 Y N 2.511 122.947 120.300 0.227 0.000 2.387 37 Y HA 0.585 5.131 4.550 -0.006 0.000 0.330 37 Y C -0.736 175.162 175.900 -0.003 0.000 1.133 37 Y CA -0.863 57.172 58.100 -0.108 0.000 1.152 37 Y CB 1.498 39.828 38.460 -0.217 0.000 1.215 37 Y HN 0.663 nan 8.280 nan 0.000 0.466 38 Q N 6.117 125.359 119.800 -0.930 0.000 2.280 38 Q HA 0.293 4.629 4.340 -0.006 0.000 0.259 38 Q C -1.633 173.903 176.000 -0.772 0.000 0.964 38 Q CA -0.835 54.582 55.803 -0.642 0.000 0.844 38 Q CB 1.382 30.023 28.738 -0.160 0.000 1.334 38 Q HN 0.928 nan 8.270 nan 0.000 0.423 39 R N 4.087 124.234 120.500 -0.589 0.000 2.390 39 R HA 0.352 4.688 4.340 -0.006 0.000 0.291 39 R C -2.227 173.994 176.300 -0.132 0.000 1.070 39 R CA -1.453 54.484 56.100 -0.272 0.000 1.014 39 R CB 0.589 30.857 30.300 -0.054 0.000 1.007 39 R HN 0.401 nan 8.270 nan 0.000 0.466 40 P HA -0.098 nan 4.420 nan 0.000 0.257 40 P C 0.256 177.542 177.300 -0.024 0.000 1.162 40 P CA 1.479 64.559 63.100 -0.034 0.000 0.762 40 P CB 0.512 32.212 31.700 -0.001 0.000 0.753 41 G N 2.027 110.809 108.800 -0.030 0.000 2.399 41 G HA2 -0.190 3.766 3.960 -0.006 0.000 0.216 41 G HA3 -0.190 3.766 3.960 -0.006 0.000 0.216 41 G C 0.216 175.100 174.900 -0.027 0.000 1.096 41 G CA -0.419 44.668 45.100 -0.021 0.000 0.650 41 G HN 0.516 nan 8.290 nan 0.000 0.512 42 Q N 0.915 120.697 119.800 -0.030 0.000 2.237 42 Q HA 0.659 4.995 4.340 -0.006 0.000 0.219 42 Q C 0.295 176.271 176.000 -0.039 0.000 0.999 42 Q CA -0.080 55.710 55.803 -0.022 0.000 0.959 42 Q CB 0.976 29.715 28.738 0.001 0.000 1.173 42 Q HN 0.334 nan 8.270 nan 0.000 0.527 43 S N 1.397 117.084 115.700 -0.021 0.000 2.617 43 S HA 0.355 4.821 4.470 -0.006 0.000 0.269 43 S C -2.200 172.391 174.600 -0.014 0.000 1.292 43 S CA -0.908 57.275 58.200 -0.029 0.000 1.010 43 S CB 0.422 63.616 63.200 -0.011 0.000 0.944 43 S HN 0.319 nan 8.310 nan 0.000 0.536 44 P HA 0.262 nan 4.420 nan 0.000 0.276 44 P C -1.283 176.113 177.300 0.160 0.000 1.230 44 P CA -0.332 62.789 63.100 0.036 0.000 0.776 44 P CB 0.414 32.081 31.700 -0.055 0.000 0.888 45 V N 4.109 124.172 119.914 0.248 0.000 2.483 45 V HA 0.253 4.369 4.120 -0.006 0.000 0.295 45 V C 0.241 176.531 176.094 0.327 0.000 1.035 45 V CA -0.935 61.528 62.300 0.271 0.000 0.896 45 V CB 1.519 33.498 31.823 0.261 0.000 0.986 45 V HN 0.395 nan 8.190 nan 0.000 0.447 46 L N 5.038 126.404 121.223 0.237 0.000 2.360 46 L HA 0.349 4.685 4.340 -0.006 0.000 0.276 46 L C 0.493 177.380 176.870 0.028 0.000 1.121 46 L CA 0.674 55.515 54.840 0.000 0.000 0.845 46 L CB 0.317 42.377 42.059 0.003 0.000 1.143 46 L HN 0.628 nan 8.230 nan 0.000 0.452 47 L N 4.522 125.749 121.223 0.006 0.000 2.470 47 L HA 0.383 4.719 4.340 -0.006 0.000 0.219 47 L C 0.171 177.092 176.870 0.084 0.000 1.071 47 L CA 0.074 54.972 54.840 0.096 0.000 0.850 47 L CB 0.145 42.318 42.059 0.190 0.000 1.040 47 L HN 0.698 nan 8.230 nan 0.000 0.475 48 M N -0.278 119.375 119.600 0.088 0.000 2.389 48 M HA 0.335 4.811 4.480 -0.006 0.000 0.291 48 M C -1.944 174.444 176.300 0.147 0.000 1.128 48 M CA -0.507 54.852 55.300 0.099 0.000 0.942 48 M CB 1.605 34.313 32.600 0.179 0.000 1.783 48 M HN 0.095 nan 8.290 nan 0.000 0.501 49 Y N 1.208 121.488 120.300 -0.033 0.000 2.609 49 Y HA 0.704 5.251 4.550 -0.004 0.000 0.342 49 Y C -0.121 175.702 175.900 -0.129 0.000 1.058 49 Y CA -0.931 57.144 58.100 -0.042 0.000 1.055 49 Y CB 1.463 39.888 38.460 -0.057 0.000 1.292 49 Y HN 0.918 nan 8.280 nan 0.000 0.476 50 Q N 2.273 122.069 119.800 -0.006 0.000 2.470 50 Q HA -0.278 4.058 4.340 -0.006 0.000 0.294 50 Q C -0.239 175.685 176.000 -0.128 0.000 1.356 50 Q CA 1.271 56.910 55.803 -0.273 0.000 0.805 50 Q CB -1.187 27.220 28.738 -0.551 0.000 1.157 50 Q HN 1.001 nan 8.270 nan 0.000 0.431 51 D N -2.549 117.937 120.400 0.143 0.000 3.587 51 D HA -0.299 4.337 4.640 -0.006 0.000 0.199 51 D C 0.463 176.920 176.300 0.261 0.000 1.393 51 D CA 2.594 56.770 54.000 0.293 0.000 2.278 51 D CB -1.490 39.562 40.800 0.420 0.000 1.271 51 D HN 0.584 nan 8.370 nan 0.000 0.427 52 F N -0.872 119.073 119.950 -0.008 0.000 2.817 52 F HA 0.428 4.953 4.527 -0.004 0.000 0.333 52 F C 0.152 175.865 175.800 -0.145 0.000 1.085 52 F CA -0.621 57.351 58.000 -0.046 0.000 1.170 52 F CB 0.361 39.343 39.000 -0.031 0.000 1.066 52 F HN -0.257 nan 8.300 nan 0.000 0.564 53 K N 2.684 122.542 120.400 -0.902 0.000 2.234 53 K HA 0.418 4.734 4.320 -0.006 0.000 0.282 53 K C -0.380 175.842 176.600 -0.630 0.000 1.039 53 K CA -0.452 55.262 56.287 -0.955 0.000 0.928 53 K CB 1.317 32.925 32.500 -1.486 0.000 1.039 53 K HN 0.154 nan 8.250 nan 0.000 0.470 54 R N 3.642 123.953 120.500 -0.315 0.000 2.265 54 R HA 0.243 4.579 4.340 -0.006 0.000 0.319 54 R C -2.091 174.213 176.300 0.006 0.000 1.006 54 R CA -1.782 54.255 56.100 -0.107 0.000 0.880 54 R CB 0.766 31.039 30.300 -0.045 0.000 1.077 54 R HN 0.472 nan 8.270 nan 0.000 0.454 55 P HA -0.020 nan 4.420 nan 0.000 0.274 55 P C -0.357 177.000 177.300 0.096 0.000 1.256 55 P CA -0.428 62.799 63.100 0.211 0.000 0.795 55 P CB 0.765 32.582 31.700 0.195 0.000 1.038 56 S N -0.494 115.253 115.700 0.077 0.000 2.549 56 S HA 0.360 4.826 4.470 -0.006 0.000 0.286 56 S C 1.300 175.923 174.600 0.039 0.000 1.314 56 S CA 0.898 59.127 58.200 0.047 0.000 1.062 56 S CB -1.162 62.060 63.200 0.038 0.000 0.865 56 S HN 0.942 nan 8.310 nan 0.000 0.498 57 G N 3.585 112.402 108.800 0.028 0.000 2.254 57 G HA2 -0.186 3.770 3.960 -0.006 0.000 0.225 57 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.225 57 G C 0.070 174.980 174.900 0.018 0.000 1.003 57 G CA 0.028 45.142 45.100 0.023 0.000 0.622 57 G HN 0.723 nan 8.290 nan 0.000 0.507 58 I N 3.482 124.065 120.570 0.021 0.000 2.395 58 I HA 0.334 4.501 4.170 -0.006 0.000 0.289 58 I C -1.524 174.594 176.117 0.002 0.000 1.023 58 I CA -2.689 58.619 61.300 0.013 0.000 1.350 58 I CB 0.409 38.423 38.000 0.024 0.000 1.409 58 I HN 0.006 nan 8.210 nan 0.000 0.507 59 P HA 0.175 nan 4.420 nan 0.000 0.271 59 P C 0.191 177.483 177.300 -0.013 0.000 1.218 59 P CA -0.209 62.885 63.100 -0.010 0.000 0.780 59 P CB 1.118 32.808 31.700 -0.017 0.000 0.901 60 E N 1.289 121.483 120.200 -0.010 0.000 2.265 60 E HA -0.201 4.145 4.350 -0.006 0.000 0.196 60 E C 1.928 178.517 176.600 -0.019 0.000 0.996 60 E CA 1.140 57.534 56.400 -0.011 0.000 0.832 60 E CB -0.436 29.260 29.700 -0.006 0.000 0.756 60 E HN 0.517 nan 8.360 nan 0.000 0.491 61 R N 0.174 120.661 120.500 -0.023 0.000 2.328 61 R HA -0.024 4.312 4.340 -0.006 0.000 0.207 61 R C 0.196 176.469 176.300 -0.045 0.000 1.056 61 R CA 0.290 56.371 56.100 -0.031 0.000 1.016 61 R CB -0.245 30.038 30.300 -0.029 0.000 0.872 61 R HN 0.038 nan 8.270 nan 0.000 0.471 62 L N 1.768 122.965 121.223 -0.043 0.000 2.275 62 L HA 0.323 4.659 4.340 -0.006 0.000 0.288 62 L C -0.747 176.088 176.870 -0.059 0.000 1.046 62 L CA -0.279 54.524 54.840 -0.061 0.000 0.805 62 L CB 1.762 43.794 42.059 -0.045 0.000 1.193 62 L HN 0.346 nan 8.230 nan 0.000 0.426 63 S N 2.473 118.121 115.700 -0.087 0.000 2.546 63 S HA 0.933 5.399 4.470 -0.006 0.000 0.274 63 S C -0.433 174.105 174.600 -0.103 0.000 1.121 63 S CA -0.421 57.742 58.200 -0.061 0.000 0.887 63 S CB 1.497 64.677 63.200 -0.034 0.000 1.094 63 S HN 0.910 nan 8.310 nan 0.000 0.474 64 G N 0.684 109.465 108.800 -0.031 0.000 2.453 64 G HA2 0.735 4.691 3.960 -0.006 0.000 0.323 64 G HA3 0.735 4.691 3.960 -0.006 0.000 0.323 64 G C -0.553 174.409 174.900 0.103 0.000 1.198 64 G CA -0.607 44.489 45.100 -0.007 0.000 0.959 64 G HN 1.405 nan 8.290 nan 0.000 0.482 65 S N -0.041 115.734 115.700 0.124 0.000 2.720 65 S HA 0.849 5.316 4.470 -0.006 0.000 0.287 65 S C -0.932 173.775 174.600 0.178 0.000 1.168 65 S CA -0.991 57.287 58.200 0.131 0.000 0.832 65 S CB 2.531 65.764 63.200 0.055 0.000 1.166 65 S HN 0.762 nan 8.310 nan 0.000 0.493 66 K N -0.226 120.256 120.400 0.137 0.000 2.546 66 K HA 0.634 4.950 4.320 -0.006 0.000 0.264 66 K C -1.979 174.672 176.600 0.086 0.000 0.937 66 K CA -0.292 56.078 56.287 0.140 0.000 0.833 66 K CB 2.117 34.722 32.500 0.175 0.000 1.378 66 K HN 0.883 nan 8.250 nan 0.000 0.432 67 S N 2.281 118.027 115.700 0.076 0.000 2.603 67 S HA 0.611 5.077 4.470 -0.006 0.000 0.274 67 S C 0.278 174.904 174.600 0.043 0.000 1.168 67 S CA 0.483 58.712 58.200 0.048 0.000 0.963 67 S CB 0.992 64.213 63.200 0.036 0.000 1.078 67 S HN 1.142 nan 8.310 nan 0.000 0.477 68 G N 5.155 113.972 108.800 0.030 0.000 2.660 68 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.321 68 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.321 68 G C 0.231 175.145 174.900 0.023 0.000 1.246 68 G CA 0.773 45.885 45.100 0.019 0.000 1.000 68 G HN 0.854 nan 8.290 nan 0.000 0.550 69 K N 0.878 121.292 120.400 0.023 0.000 2.498 69 K HA 0.352 4.668 4.320 -0.006 0.000 0.207 69 K C -0.152 176.479 176.600 0.052 0.000 1.033 69 K CA 0.285 56.584 56.287 0.020 0.000 1.138 69 K CB 0.777 33.278 32.500 0.002 0.000 0.860 69 K HN 0.299 nan 8.250 nan 0.000 0.490 70 T N 1.129 115.725 114.554 0.072 0.000 2.841 70 T HA 0.469 4.815 4.350 -0.006 0.000 0.285 70 T C -0.839 173.947 174.700 0.142 0.000 0.991 70 T CA -0.614 61.548 62.100 0.104 0.000 0.966 70 T CB 1.716 70.638 68.868 0.090 0.000 0.962 70 T HN 0.174 nan 8.240 nan 0.000 0.438 71 A N 2.933 125.874 122.820 0.203 0.000 2.303 71 A HA 0.843 5.159 4.320 -0.006 0.000 0.317 71 A C 0.086 177.910 177.584 0.401 0.000 1.149 71 A CA -0.549 51.673 52.037 0.307 0.000 0.822 71 A CB 0.741 19.952 19.000 0.352 0.000 1.131 71 A HN 0.706 nan 8.150 nan 0.000 0.493 72 T N 1.388 116.142 114.554 0.334 0.000 2.893 72 T HA 0.528 4.874 4.350 -0.006 0.000 0.293 72 T C -1.196 173.415 174.700 -0.148 0.000 1.027 72 T CA -0.277 61.911 62.100 0.148 0.000 0.988 72 T CB 1.302 70.196 68.868 0.044 0.000 1.043 72 T HN 0.600 nan 8.240 nan 0.000 0.461 73 L N 2.808 123.674 121.223 -0.596 0.000 2.325 73 L HA 0.691 5.028 4.340 -0.006 0.000 0.281 73 L C -0.633 175.946 176.870 -0.486 0.000 1.004 73 L CA 0.099 54.422 54.840 -0.862 0.000 0.823 73 L CB 1.568 42.623 42.059 -1.674 0.000 1.236 73 L HN 0.656 nan 8.230 nan 0.000 0.415 74 T N 6.496 120.855 114.554 -0.325 0.000 2.812 74 T HA 0.589 4.935 4.350 -0.006 0.000 0.282 74 T C -0.242 174.344 174.700 -0.189 0.000 0.990 74 T CA -0.085 61.884 62.100 -0.219 0.000 0.960 74 T CB 0.841 69.626 68.868 -0.138 0.000 0.948 74 T HN 0.411 nan 8.240 nan 0.000 0.438 75 I N 3.546 124.007 120.570 -0.182 0.000 2.371 75 I HA 0.302 4.468 4.170 -0.006 0.000 0.282 75 I C 0.778 176.838 176.117 -0.094 0.000 1.031 75 I CA -0.657 60.559 61.300 -0.139 0.000 1.180 75 I CB 1.036 38.937 38.000 -0.166 0.000 1.336 75 I HN 0.621 nan 8.210 nan 0.000 0.467 76 S N 3.686 119.344 115.700 -0.070 0.000 2.652 76 S HA 0.627 5.093 4.470 -0.006 0.000 0.270 76 S C 1.106 175.683 174.600 -0.038 0.000 1.243 76 S CA 0.111 58.282 58.200 -0.050 0.000 0.999 76 S CB 1.564 64.740 63.200 -0.041 0.000 0.973 76 S HN 1.110 nan 8.310 nan 0.000 0.544 77 G N 1.415 110.199 108.800 -0.027 0.000 2.225 77 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.267 77 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.267 77 G C 0.237 175.128 174.900 -0.014 0.000 1.024 77 G CA 0.246 45.335 45.100 -0.018 0.000 0.784 77 G HN 1.771 nan 8.290 nan 0.000 0.507 78 T N -1.252 113.292 114.554 -0.016 0.000 2.923 78 T HA 0.374 4.720 4.350 -0.006 0.000 0.304 78 T C 0.396 175.103 174.700 0.011 0.000 1.044 78 T CA 0.887 62.983 62.100 -0.006 0.000 1.141 78 T CB 0.951 69.815 68.868 -0.007 0.000 1.023 78 T HN 1.086 nan 8.240 nan 0.000 0.533 79 Q N 1.815 121.627 119.800 0.020 0.000 2.399 79 Q HA 0.591 4.927 4.340 -0.006 0.000 0.276 79 Q C 1.024 177.056 176.000 0.054 0.000 1.098 79 Q CA -1.150 54.670 55.803 0.030 0.000 0.827 79 Q CB 1.634 30.383 28.738 0.018 0.000 1.386 79 Q HN 0.414 nan 8.270 nan 0.000 0.443 80 S N 0.255 115.992 115.700 0.061 0.000 2.380 80 S HA -0.142 4.324 4.470 -0.006 0.000 0.229 80 S C 1.527 176.186 174.600 0.099 0.000 1.043 80 S CA 1.345 59.598 58.200 0.088 0.000 1.038 80 S CB -0.194 63.053 63.200 0.079 0.000 0.872 80 S HN 0.543 nan 8.310 nan 0.000 0.456 81 L N 1.637 122.904 121.223 0.073 0.000 2.456 81 L HA -0.040 4.296 4.340 -0.006 0.000 0.224 81 L C 1.409 178.328 176.870 0.082 0.000 1.148 81 L CA 1.344 56.230 54.840 0.076 0.000 0.825 81 L CB -1.439 40.645 42.059 0.043 0.000 0.937 81 L HN 0.239 nan 8.230 nan 0.000 0.450 82 D N 0.097 120.546 120.400 0.082 0.000 2.310 82 D HA -0.086 4.550 4.640 -0.006 0.000 0.212 82 D C 0.817 177.299 176.300 0.304 0.000 0.965 82 D CA 0.232 54.303 54.000 0.118 0.000 0.879 82 D CB 0.103 40.967 40.800 0.106 0.000 0.921 82 D HN 0.435 nan 8.370 nan 0.000 0.510 83 E N 0.242 120.596 120.200 0.257 0.000 2.492 83 E HA 0.281 4.627 4.350 -0.006 0.000 0.266 83 E C 0.870 177.678 176.600 0.347 0.000 1.047 83 E CA 0.573 57.142 56.400 0.282 0.000 0.968 83 E CB 0.485 30.306 29.700 0.202 0.000 0.960 83 E HN 0.223 nan 8.360 nan 0.000 0.452 84 G N 1.888 110.828 108.800 0.233 0.000 2.334 84 G HA2 -0.067 3.890 3.960 -0.006 0.000 0.315 84 G HA3 -0.067 3.890 3.960 -0.006 0.000 0.315 84 G C -1.625 173.244 174.900 -0.052 0.000 1.284 84 G CA -0.891 44.211 45.100 0.003 0.000 0.985 84 G HN 0.478 nan 8.290 nan 0.000 0.504 85 D N -0.370 119.838 120.400 -0.319 0.000 2.228 85 D HA 0.653 5.289 4.640 -0.006 0.000 0.247 85 D C -1.036 175.046 176.300 -0.363 0.000 0.995 85 D CA 0.239 54.101 54.000 -0.229 0.000 0.903 85 D CB 1.626 42.279 40.800 -0.245 0.000 1.205 85 D HN 0.296 nan 8.370 nan 0.000 0.459 86 Y N 0.471 120.658 120.300 -0.188 0.000 2.406 86 Y HA 0.352 4.899 4.550 -0.005 0.000 0.340 86 Y C -0.789 175.087 175.900 -0.040 0.000 0.975 86 Y CA -0.828 57.310 58.100 0.062 0.000 1.056 86 Y CB 1.488 40.073 38.460 0.209 0.000 1.210 86 Y HN 0.224 nan 8.280 nan 0.000 0.448 87 Y N 2.092 122.690 120.300 0.497 0.000 2.391 87 Y HA 0.531 5.078 4.550 -0.006 0.000 0.341 87 Y C 0.185 176.264 175.900 0.299 0.000 0.965 87 Y CA -1.226 57.080 58.100 0.343 0.000 1.067 87 Y CB 1.364 39.951 38.460 0.211 0.000 1.199 87 Y HN 0.777 nan 8.280 nan 0.000 0.450 88 c N 1.560 120.177 118.600 0.028 0.000 2.347 88 c HA 0.949 5.515 4.570 -0.006 0.000 0.366 88 c C -0.524 173.509 174.090 -0.095 0.000 1.241 88 c CA -0.590 55.408 56.329 -0.552 0.000 2.360 88 c CB 0.775 42.504 42.510 -1.302 0.000 2.290 88 c HN 0.949 nan 8.230 nan 0.000 0.587 89 Q N 1.145 120.838 119.800 -0.179 0.000 2.578 89 Q HA 0.798 5.134 4.340 -0.006 0.000 0.284 89 Q C -1.125 174.777 176.000 -0.163 0.000 0.960 89 Q CA -0.257 55.411 55.803 -0.224 0.000 0.809 89 Q CB 1.334 29.846 28.738 -0.377 0.000 1.462 89 Q HN 1.835 nan 8.270 nan 0.000 0.392 90 A N 0.236 122.921 122.820 -0.225 0.000 2.534 90 A HA 0.889 5.205 4.320 -0.006 0.000 0.300 90 A C -1.970 175.528 177.584 -0.143 0.000 1.223 90 A CA -0.834 51.207 52.037 0.008 0.000 0.666 90 A CB 0.693 19.785 19.000 0.154 0.000 1.316 90 A HN 0.625 nan 8.150 nan 0.000 0.468 91 W N -0.721 120.581 121.300 0.003 0.000 2.894 91 W HA 0.685 5.341 4.660 -0.007 0.000 0.345 91 W C -0.743 175.821 176.519 0.076 0.000 1.152 91 W CA 0.171 57.507 57.345 -0.015 0.000 1.089 91 W CB 1.189 30.653 29.460 0.007 0.000 1.454 91 W HN 0.652 nan 8.180 nan 0.000 0.589 92 D N -0.126 120.472 120.400 0.330 0.000 2.732 92 D HA 0.685 5.321 4.640 -0.006 0.000 0.229 92 D C -1.616 174.814 176.300 0.217 0.000 1.152 92 D CA -0.577 53.593 54.000 0.283 0.000 0.854 92 D CB 2.036 42.963 40.800 0.212 0.000 1.590 92 D HN 0.432 nan 8.370 nan 0.000 0.468 93 A N 1.253 124.164 122.820 0.152 0.000 2.408 93 A HA 0.615 4.931 4.320 -0.006 0.000 0.295 93 A C -0.876 176.747 177.584 0.065 0.000 1.040 93 A CA -0.514 51.580 52.037 0.096 0.000 0.707 93 A CB 1.106 20.139 19.000 0.056 0.000 1.235 93 A HN 0.612 nan 8.150 nan 0.000 0.418 94 S N 1.550 117.282 115.700 0.054 0.000 2.680 94 S HA 0.504 4.970 4.470 -0.006 0.000 0.153 94 S C 0.568 175.185 174.600 0.029 0.000 1.224 94 S CA -0.025 58.197 58.200 0.037 0.000 1.197 94 S CB -0.211 63.014 63.200 0.042 0.000 1.634 94 S HN 2.039 nan 8.310 nan 0.000 0.422 95 G N 1.994 110.799 108.800 0.008 0.000 3.185 95 G HA2 0.204 4.160 3.960 -0.006 0.000 0.230 95 G HA3 0.204 4.160 3.960 -0.006 0.000 0.230 95 G C 0.237 175.145 174.900 0.012 0.000 1.240 95 G CA 0.108 45.213 45.100 0.008 0.000 0.859 95 G HN 0.702 nan 8.290 nan 0.000 0.589 96 T N 0.508 115.069 114.554 0.012 0.000 2.866 96 T HA 0.143 4.489 4.350 -0.006 0.000 0.293 96 T C 0.660 175.377 174.700 0.028 0.000 1.005 96 T CA 0.563 62.674 62.100 0.018 0.000 1.162 96 T CB 0.439 69.313 68.868 0.011 0.000 0.968 96 T HN 0.644 nan 8.240 nan 0.000 0.530 97 K N 4.231 124.653 120.400 0.036 0.000 2.253 97 K HA 0.433 4.749 4.320 -0.006 0.000 0.277 97 K C -0.679 175.964 176.600 0.072 0.000 1.053 97 K CA -0.509 55.805 56.287 0.046 0.000 0.892 97 K CB 0.328 32.849 32.500 0.036 0.000 1.102 97 K HN 0.510 nan 8.250 nan 0.000 0.469 98 L N 3.473 124.755 121.223 0.099 0.000 2.357 98 L HA 0.462 4.798 4.340 -0.006 0.000 0.273 98 L C -0.323 176.637 176.870 0.151 0.000 1.080 98 L CA -0.590 54.357 54.840 0.178 0.000 0.803 98 L CB 2.014 44.230 42.059 0.260 0.000 1.174 98 L HN 0.747 nan 8.230 nan 0.000 0.443 99 T N 1.481 116.134 114.554 0.166 0.000 2.916 99 T HA 0.470 4.816 4.350 -0.006 0.000 0.298 99 T C -0.611 173.980 174.700 -0.181 0.000 1.031 99 T CA -0.460 61.636 62.100 -0.008 0.000 0.993 99 T CB 2.154 70.998 68.868 -0.040 0.000 1.045 99 T HN 0.135 nan 8.240 nan 0.000 0.454 100 V N 4.418 124.079 119.914 -0.421 0.000 2.435 100 V HA 0.606 4.722 4.120 -0.006 0.000 0.290 100 V C -0.496 175.203 176.094 -0.658 0.000 1.030 100 V CA -0.713 61.103 62.300 -0.807 0.000 0.881 100 V CB 1.229 32.466 31.823 -0.977 0.000 0.983 100 V HN 0.679 nan 8.190 nan 0.000 0.445 101 L N 4.762 125.526 121.223 -0.764 0.000 2.381 101 L HA 0.694 5.030 4.340 -0.006 0.000 0.268 101 L C -1.192 175.250 176.870 -0.713 0.000 0.997 101 L CA -0.355 54.133 54.840 -0.586 0.000 0.818 101 L CB 2.084 43.849 42.059 -0.490 0.000 1.310 101 L HN 0.415 nan 8.230 nan 0.000 0.416 102 F N -0.187 119.642 119.950 -0.203 0.000 2.540 102 F HA 0.636 5.159 4.527 -0.007 0.000 0.317 102 F C 0.893 176.659 175.800 -0.056 0.000 1.104 102 F CA -0.718 57.201 58.000 -0.136 0.000 0.913 102 F CB 2.102 40.992 39.000 -0.183 0.000 1.170 102 F HN 0.494 nan 8.300 nan 0.000 0.450 103 G N 1.241 110.149 108.800 0.181 0.000 2.544 103 G HA2 0.210 4.166 3.960 -0.006 0.000 0.242 103 G HA3 0.210 4.166 3.960 -0.006 0.000 0.242 103 G C 0.302 175.363 174.900 0.268 0.000 1.247 103 G CA -0.358 44.835 45.100 0.156 0.000 0.840 103 G HN 0.774 nan 8.290 nan 0.000 0.578 104 E N 0.077 120.388 120.200 0.184 0.000 2.472 104 E HA 0.260 4.606 4.350 -0.006 0.000 0.200 104 E C 1.659 178.388 176.600 0.215 0.000 1.046 104 E CA 1.159 57.680 56.400 0.202 0.000 0.871 104 E CB -0.104 29.661 29.700 0.109 0.000 0.806 104 E HN 1.045 nan 8.360 nan 0.000 0.533 105 G N 0.454 109.304 108.800 0.084 0.000 2.545 105 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.216 105 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.216 105 G C -0.790 174.014 174.900 -0.159 0.000 1.314 105 G CA -0.361 44.530 45.100 -0.348 0.000 0.906 105 G HN 0.207 nan 8.290 nan 0.000 0.563 106 R N -1.211 119.306 120.500 0.029 0.000 2.533 106 R HA 0.692 5.028 4.340 -0.006 0.000 0.288 106 R C -1.413 174.942 176.300 0.092 0.000 1.039 106 R CA -0.740 55.397 56.100 0.060 0.000 0.909 106 R CB 1.339 31.648 30.300 0.016 0.000 1.195 106 R HN 1.166 nan 8.270 nan 0.000 0.438 107 L N 3.410 124.739 121.223 0.176 0.000 2.257 107 L HA 0.577 4.913 4.340 -0.006 0.000 0.290 107 L C -0.942 175.997 176.870 0.115 0.000 1.044 107 L CA 0.367 55.290 54.840 0.139 0.000 0.810 107 L CB 1.728 43.910 42.059 0.206 0.000 1.193 107 L HN 0.722 nan 8.230 nan 0.000 0.425 108 T N 4.713 119.302 114.554 0.059 0.000 2.767 108 T HA 0.547 4.893 4.350 -0.006 0.000 0.284 108 T C -0.444 174.295 174.700 0.066 0.000 0.973 108 T CA -0.387 61.744 62.100 0.052 0.000 0.996 108 T CB 1.231 70.096 68.868 -0.005 0.000 0.927 108 T HN 0.322 nan 8.240 nan 0.000 0.456 109 V N 5.068 125.045 119.914 0.105 0.000 2.398 109 V HA 0.376 4.492 4.120 -0.006 0.000 0.286 109 V C 0.054 176.250 176.094 0.169 0.000 1.026 109 V CA -0.883 61.483 62.300 0.110 0.000 0.868 109 V CB 1.396 33.283 31.823 0.107 0.000 0.982 109 V HN 0.772 nan 8.190 nan 0.000 0.443 110 L N 4.489 125.811 121.223 0.164 0.000 2.358 110 L HA 0.442 4.778 4.340 -0.006 0.000 0.274 110 L C 1.112 178.116 176.870 0.225 0.000 1.136 110 L CA -0.148 54.855 54.840 0.271 0.000 0.970 110 L CB 0.758 42.939 42.059 0.203 0.000 1.314 110 L HN 0.802 nan 8.230 nan 0.000 0.427 111 A N 3.935 126.889 122.820 0.225 0.000 2.462 111 A HA 0.293 4.610 4.320 -0.006 0.000 0.261 111 A C 0.418 177.950 177.584 -0.086 0.000 1.323 111 A CA -0.064 52.011 52.037 0.062 0.000 0.913 111 A CB -0.026 19.007 19.000 0.055 0.000 1.028 111 A HN 0.754 nan 8.150 nan 0.000 0.511 112 Q N -1.827 117.871 119.800 -0.170 0.000 2.633 112 Q HA 0.540 4.877 4.340 -0.006 0.000 0.289 112 Q C -3.278 172.638 176.000 -0.141 0.000 0.940 112 Q CA -2.014 53.607 55.803 -0.304 0.000 0.785 112 Q CB 0.334 28.710 28.738 -0.604 0.000 1.467 112 Q HN 0.010 nan 8.270 nan 0.000 0.401 113 P HA 0.076 nan 4.420 nan 0.000 0.271 113 P C -1.064 176.327 177.300 0.151 0.000 1.218 113 P CA -0.328 62.799 63.100 0.044 0.000 0.780 113 P CB 0.563 32.272 31.700 0.016 0.000 0.901 114 K N 1.675 122.209 120.400 0.223 0.000 2.436 114 K HA 0.389 4.706 4.320 -0.006 0.000 0.275 114 K C -0.719 176.038 176.600 0.263 0.000 0.999 114 K CA -0.145 56.332 56.287 0.316 0.000 0.980 114 K CB 0.012 32.648 32.500 0.227 0.000 0.919 114 K HN 0.538 nan 8.250 nan 0.000 0.484 115 A N 3.178 126.200 122.820 0.336 0.000 2.357 115 A HA 0.593 4.909 4.320 -0.006 0.000 0.295 115 A C -0.795 176.895 177.584 0.176 0.000 1.121 115 A CA -0.704 51.463 52.037 0.217 0.000 0.742 115 A CB 1.376 20.483 19.000 0.178 0.000 1.181 115 A HN 0.836 nan 8.150 nan 0.000 0.454 116 A N 4.329 127.227 122.820 0.131 0.000 2.407 116 A HA 0.663 4.979 4.320 -0.006 0.000 0.248 116 A C -2.193 175.400 177.584 0.015 0.000 1.082 116 A CA -1.089 50.991 52.037 0.071 0.000 0.785 116 A CB -0.332 18.720 19.000 0.085 0.000 1.020 116 A HN 0.600 nan 8.150 nan 0.000 0.489 117 P HA 0.209 nan 4.420 nan 0.000 0.278 117 P C -0.537 176.775 177.300 0.019 0.000 1.238 117 P CA -0.165 62.950 63.100 0.025 0.000 0.794 117 P CB 1.012 32.609 31.700 -0.171 0.000 0.955 118 S N 0.912 116.644 115.700 0.054 0.000 2.499 118 S HA 0.364 4.830 4.470 -0.006 0.000 0.279 118 S C 0.020 174.619 174.600 -0.002 0.000 1.219 118 S CA -0.550 57.659 58.200 0.015 0.000 1.062 118 S CB 0.607 63.819 63.200 0.020 0.000 0.978 118 S HN 0.209 nan 8.310 nan 0.000 0.489 119 V N 3.682 123.570 119.914 -0.044 0.000 2.409 119 V HA 0.483 4.599 4.120 -0.006 0.000 0.291 119 V C -0.083 175.947 176.094 -0.106 0.000 1.020 119 V CA -0.558 61.696 62.300 -0.077 0.000 0.848 119 V CB 1.730 33.486 31.823 -0.112 0.000 0.990 119 V HN 0.896 nan 8.190 nan 0.000 0.430 120 T N 6.183 120.659 114.554 -0.130 0.000 2.824 120 T HA 0.625 4.971 4.350 -0.006 0.000 0.282 120 T C -0.900 173.609 174.700 -0.318 0.000 0.993 120 T CA -0.337 61.611 62.100 -0.253 0.000 0.967 120 T CB 1.577 70.262 68.868 -0.306 0.000 0.960 120 T HN 0.390 nan 8.240 nan 0.000 0.441 121 L N 4.300 125.308 121.223 -0.357 0.000 2.342 121 L HA 0.646 4.982 4.340 -0.006 0.000 0.276 121 L C -1.638 175.081 176.870 -0.251 0.000 0.997 121 L CA -0.723 53.994 54.840 -0.206 0.000 0.838 121 L CB 0.176 42.183 42.059 -0.086 0.000 1.224 121 L HN 0.518 nan 8.230 nan 0.000 0.416 122 F N 6.741 126.705 119.950 0.022 0.000 2.408 122 F HA 0.607 5.131 4.527 -0.006 0.000 0.344 122 F C -1.689 174.083 175.800 -0.046 0.000 1.112 122 F CA -1.763 56.236 58.000 -0.001 0.000 1.096 122 F CB 0.641 39.627 39.000 -0.022 0.000 1.129 122 F HN 0.426 nan 8.300 nan 0.000 0.486 123 P HA 0.188 nan 4.420 nan 0.000 0.275 123 P C -2.710 174.420 177.300 -0.283 0.000 1.266 123 P CA -1.573 61.420 63.100 -0.178 0.000 0.793 123 P CB -0.062 31.670 31.700 0.053 0.000 1.074 124 P HA 0.068 nan 4.420 nan 0.000 0.271 124 P C 0.126 177.294 177.300 -0.221 0.000 1.216 124 P CA 0.069 62.906 63.100 -0.439 0.000 0.771 124 P CB 0.091 31.398 31.700 -0.655 0.000 0.864 125 S N 1.054 116.678 115.700 -0.127 0.000 2.576 125 S HA 0.060 4.526 4.470 -0.006 0.000 0.276 125 S C 1.318 175.896 174.600 -0.035 0.000 1.339 125 S CA 0.052 58.218 58.200 -0.056 0.000 1.039 125 S CB 0.128 63.297 63.200 -0.053 0.000 0.902 125 S HN 0.439 nan 8.310 nan 0.000 0.516 126 S N 1.795 117.499 115.700 0.007 0.000 2.419 126 S HA -0.182 4.284 4.470 -0.006 0.000 0.235 126 S C 1.303 175.906 174.600 0.005 0.000 1.019 126 S CA 1.342 59.556 58.200 0.024 0.000 0.982 126 S CB -0.699 62.525 63.200 0.040 0.000 0.789 126 S HN 0.829 nan 8.310 nan 0.000 0.490 127 E N 1.778 121.972 120.200 -0.009 0.000 2.031 127 E HA -0.103 4.243 4.350 -0.006 0.000 0.193 127 E C 2.081 178.667 176.600 -0.024 0.000 0.994 127 E CA 1.347 57.738 56.400 -0.015 0.000 0.800 127 E CB -0.414 29.273 29.700 -0.021 0.000 0.752 127 E HN 0.735 nan 8.360 nan 0.000 0.447 128 E N 0.450 120.625 120.200 -0.041 0.000 2.085 128 E HA -0.205 4.141 4.350 -0.006 0.000 0.194 128 E C 1.985 178.559 176.600 -0.042 0.000 0.994 128 E CA 0.934 57.303 56.400 -0.053 0.000 0.801 128 E CB -0.124 29.526 29.700 -0.083 0.000 0.743 128 E HN 0.204 nan 8.360 nan 0.000 0.453 129 L N 0.312 121.515 121.223 -0.034 0.000 2.131 129 L HA -0.207 4.129 4.340 -0.006 0.000 0.210 129 L C 2.491 179.368 176.870 0.012 0.000 1.092 129 L CA 1.162 56.001 54.840 -0.002 0.000 0.759 129 L CB -0.194 41.887 42.059 0.036 0.000 0.903 129 L HN 0.213 nan 8.230 nan 0.000 0.435 130 Q N -0.745 119.059 119.800 0.007 0.000 2.435 130 Q HA -0.005 4.331 4.340 -0.006 0.000 0.207 130 Q C 1.522 177.523 176.000 0.002 0.000 0.956 130 Q CA 0.859 56.667 55.803 0.010 0.000 0.917 130 Q CB 0.101 28.844 28.738 0.009 0.000 0.997 130 Q HN 0.471 nan 8.270 nan 0.000 0.497 131 A N 0.402 123.218 122.820 -0.007 0.000 2.507 131 A HA 0.167 4.483 4.320 -0.006 0.000 0.270 131 A C -0.248 177.330 177.584 -0.011 0.000 1.318 131 A CA -0.366 51.664 52.037 -0.011 0.000 0.924 131 A CB -0.248 18.740 19.000 -0.019 0.000 1.061 131 A HN 0.435 nan 8.150 nan 0.000 0.516 132 N N -0.219 118.480 118.700 -0.002 0.000 2.721 132 N HA -0.185 4.551 4.740 -0.006 0.000 0.249 132 N C -0.459 175.045 175.510 -0.010 0.000 1.072 132 N CA 1.636 54.687 53.050 0.003 0.000 0.710 132 N CB -0.940 37.551 38.487 0.006 0.000 0.993 132 N HN 0.710 nan 8.380 nan 0.000 0.547 133 K N -0.362 120.021 120.400 -0.027 0.000 2.395 133 K HA 0.902 5.218 4.320 -0.006 0.000 0.245 133 K C -0.827 175.725 176.600 -0.080 0.000 1.017 133 K CA -0.809 55.448 56.287 -0.049 0.000 0.852 133 K CB 2.342 34.807 32.500 -0.057 0.000 1.311 133 K HN 0.059 nan 8.250 nan 0.000 0.452 134 A N 0.777 123.527 122.820 -0.116 0.000 2.513 134 A HA 0.564 4.880 4.320 -0.006 0.000 0.296 134 A C -1.330 176.121 177.584 -0.221 0.000 1.052 134 A CA -0.622 51.293 52.037 -0.204 0.000 0.714 134 A CB 1.679 20.540 19.000 -0.233 0.000 1.279 134 A HN 0.496 nan 8.150 nan 0.000 0.397 135 T N 3.105 117.513 114.554 -0.244 0.000 2.937 135 T HA 0.529 4.876 4.350 -0.006 0.000 0.297 135 T C -0.383 174.172 174.700 -0.242 0.000 0.991 135 T CA -0.356 61.625 62.100 -0.198 0.000 0.990 135 T CB 0.770 69.599 68.868 -0.066 0.000 0.991 135 T HN 0.532 nan 8.240 nan 0.000 0.440 136 L N 2.618 123.658 121.223 -0.305 0.000 2.371 136 L HA 0.690 5.026 4.340 -0.006 0.000 0.272 136 L C -0.300 176.563 176.870 -0.011 0.000 1.124 136 L CA -1.011 53.714 54.840 -0.192 0.000 0.816 136 L CB 0.797 42.745 42.059 -0.185 0.000 1.129 136 L HN 0.310 nan 8.230 nan 0.000 0.448 137 V N 1.757 121.745 119.914 0.124 0.000 2.444 137 V HA 0.237 4.353 4.120 -0.006 0.000 0.294 137 V C -0.483 175.725 176.094 0.190 0.000 1.022 137 V CA -0.545 61.802 62.300 0.078 0.000 0.850 137 V CB 1.823 33.681 31.823 0.058 0.000 0.992 137 V HN 0.902 nan 8.190 nan 0.000 0.426 138 c N 7.571 126.233 118.600 0.103 0.000 2.291 138 c HA 0.675 5.241 4.570 -0.006 0.000 0.322 138 c C -0.292 173.786 174.090 -0.020 0.000 1.205 138 c CA -0.510 55.842 56.329 0.038 0.000 1.495 138 c CB -0.949 41.530 42.510 -0.052 0.000 2.127 138 c HN 0.852 nan 8.230 nan 0.000 0.452 139 L N 7.174 128.407 121.223 0.016 0.000 2.296 139 L HA 0.591 4.928 4.340 -0.006 0.000 0.286 139 L C -0.379 176.514 176.870 0.038 0.000 1.023 139 L CA -0.342 54.528 54.840 0.051 0.000 0.812 139 L CB 1.335 43.481 42.059 0.145 0.000 1.223 139 L HN 0.530 nan 8.230 nan 0.000 0.421 140 I N 3.031 123.653 120.570 0.086 0.000 2.382 140 I HA 0.370 4.537 4.170 -0.006 0.000 0.286 140 I C 0.058 176.353 176.117 0.296 0.000 1.002 140 I CA 0.008 61.385 61.300 0.129 0.000 1.135 140 I CB 1.708 39.748 38.000 0.066 0.000 1.288 140 I HN 0.632 nan 8.210 nan 0.000 0.448 141 S N 2.942 118.788 115.700 0.242 0.000 2.599 141 S HA 0.512 4.978 4.470 -0.006 0.000 0.287 141 S C -0.354 174.337 174.600 0.151 0.000 1.105 141 S CA -0.706 57.595 58.200 0.168 0.000 0.899 141 S CB 1.965 65.213 63.200 0.080 0.000 1.100 141 S HN 0.668 nan 8.310 nan 0.000 0.482 142 D N 0.318 120.722 120.400 0.008 0.000 2.708 142 D HA -0.139 4.498 4.640 -0.006 0.000 0.236 142 D C -0.328 176.002 176.300 0.050 0.000 1.146 142 D CA 1.468 55.461 54.000 -0.012 0.000 0.662 142 D CB -1.730 39.078 40.800 0.014 0.000 1.059 142 D HN 0.586 nan 8.370 nan 0.000 0.428 143 F N -1.196 118.750 119.950 -0.006 0.000 2.541 143 F HA 0.766 5.289 4.527 -0.007 0.000 0.331 143 F C -0.519 175.366 175.800 0.143 0.000 1.057 143 F CA -1.380 56.566 58.000 -0.089 0.000 0.975 143 F CB 1.437 40.199 39.000 -0.397 0.000 1.246 143 F HN -0.091 nan 8.300 nan 0.000 0.484 144 Y N 1.369 121.814 120.300 0.242 0.000 2.474 144 Y HA 0.485 5.030 4.550 -0.007 0.000 0.326 144 Y C -3.071 173.124 175.900 0.493 0.000 1.160 144 Y CA -2.225 56.084 58.100 0.348 0.000 1.056 144 Y CB 2.114 40.694 38.460 0.199 0.000 1.330 144 Y HN 0.448 nan 8.280 nan 0.000 0.447 145 P HA 0.258 nan 4.420 nan 0.000 0.286 145 P C -0.213 177.080 177.300 -0.011 0.000 1.293 145 P CA -0.092 62.569 63.100 -0.732 0.000 0.770 145 P CB 0.696 32.062 31.700 -0.555 0.000 1.206 146 G N -0.943 107.641 108.800 -0.359 0.000 3.636 146 G HA2 0.502 4.458 3.960 -0.006 0.000 0.260 146 G HA3 0.502 4.458 3.960 -0.006 0.000 0.260 146 G C -0.475 174.357 174.900 -0.114 0.000 1.014 146 G CA -0.014 44.784 45.100 -0.504 0.000 1.797 146 G HN 0.611 nan 8.290 nan 0.000 0.637 147 A N 0.199 123.095 122.820 0.127 0.000 2.488 147 A HA 0.837 5.154 4.320 -0.006 0.000 0.298 147 A C -0.724 176.870 177.584 0.015 0.000 1.044 147 A CA -0.383 51.673 52.037 0.032 0.000 0.693 147 A CB 1.836 20.809 19.000 -0.044 0.000 1.272 147 A HN 1.575 nan 8.150 nan 0.000 0.402 148 V N -0.994 118.873 119.914 -0.078 0.000 3.204 148 V HA 0.957 5.073 4.120 -0.006 0.000 0.298 148 V C -0.513 175.520 176.094 -0.101 0.000 1.328 148 V CA -0.103 62.103 62.300 -0.156 0.000 1.035 148 V CB 1.451 33.029 31.823 -0.408 0.000 1.095 148 V HN 1.666 nan 8.190 nan 0.000 0.442 149 T N -0.332 114.164 114.554 -0.096 0.000 2.887 149 T HA 0.864 5.210 4.350 -0.006 0.000 0.288 149 T C -0.729 173.921 174.700 -0.085 0.000 1.021 149 T CA -0.790 61.272 62.100 -0.064 0.000 1.000 149 T CB 1.700 70.542 68.868 -0.043 0.000 1.034 149 T HN 1.187 nan 8.240 nan 0.000 0.467 150 V N 1.303 121.182 119.914 -0.059 0.000 2.555 150 V HA 0.835 4.951 4.120 -0.006 0.000 0.302 150 V C 0.005 176.055 176.094 -0.074 0.000 1.038 150 V CA -0.934 61.300 62.300 -0.109 0.000 0.887 150 V CB 1.413 33.180 31.823 -0.093 0.000 0.991 150 V HN 1.340 nan 8.190 nan 0.000 0.434 151 A N 3.889 126.617 122.820 -0.155 0.000 2.356 151 A HA 0.825 5.142 4.320 -0.006 0.000 0.310 151 A C -1.626 175.878 177.584 -0.134 0.000 1.075 151 A CA -0.507 51.494 52.037 -0.061 0.000 0.746 151 A CB 0.907 19.887 19.000 -0.034 0.000 1.221 151 A HN 0.798 nan 8.150 nan 0.000 0.443 152 W N 1.857 123.175 121.300 0.030 0.000 2.520 152 W HA 0.606 5.262 4.660 -0.006 0.000 0.323 152 W C 0.119 176.666 176.519 0.047 0.000 1.062 152 W CA -0.196 57.182 57.345 0.056 0.000 1.215 152 W CB 1.899 31.408 29.460 0.081 0.000 1.340 152 W HN 0.563 nan 8.180 nan 0.000 0.516 153 K N 2.125 122.702 120.400 0.295 0.000 2.328 153 K HA 0.868 5.184 4.320 -0.006 0.000 0.246 153 K C -0.915 175.705 176.600 0.035 0.000 0.955 153 K CA -1.204 55.161 56.287 0.130 0.000 0.817 153 K CB 2.114 34.641 32.500 0.046 0.000 1.208 153 K HN 0.408 nan 8.250 nan 0.000 0.432 154 A N 2.618 125.323 122.820 -0.193 0.000 2.311 154 A HA 0.462 4.778 4.320 -0.006 0.000 0.306 154 A C -0.375 176.990 177.584 -0.364 0.000 1.189 154 A CA -0.374 51.227 52.037 -0.727 0.000 0.791 154 A CB 0.236 18.739 19.000 -0.830 0.000 1.172 154 A HN 0.860 nan 8.150 nan 0.000 0.481 155 D N 1.359 121.576 120.400 -0.306 0.000 4.259 155 D HA -0.222 4.414 4.640 -0.006 0.000 0.150 155 D C 1.361 177.624 176.300 -0.061 0.000 0.731 155 D CA 2.471 56.417 54.000 -0.090 0.000 1.138 155 D CB -1.088 39.717 40.800 0.007 0.000 0.540 155 D HN 0.553 nan 8.370 nan 0.000 0.507 156 S N -0.856 114.825 115.700 -0.031 0.000 2.520 156 S HA 0.227 4.694 4.470 -0.006 0.000 0.219 156 S C 0.332 174.927 174.600 -0.008 0.000 1.028 156 S CA 0.043 58.233 58.200 -0.017 0.000 0.921 156 S CB 0.806 64.001 63.200 -0.009 0.000 0.844 156 S HN 0.307 nan 8.310 nan 0.000 0.495 157 S N 4.212 119.907 115.700 -0.009 0.000 2.545 157 S HA 0.361 4.827 4.470 -0.006 0.000 0.275 157 S C -2.451 172.160 174.600 0.018 0.000 1.299 157 S CA -1.023 57.182 58.200 0.008 0.000 1.048 157 S CB 0.688 63.898 63.200 0.017 0.000 0.938 157 S HN 0.238 nan 8.310 nan 0.000 0.496 158 P HA 0.209 nan 4.420 nan 0.000 0.272 158 P C -0.846 176.499 177.300 0.077 0.000 1.223 158 P CA -0.300 62.839 63.100 0.066 0.000 0.784 158 P CB 0.775 32.509 31.700 0.057 0.000 0.923 159 V N 3.321 123.307 119.914 0.121 0.000 2.577 159 V HA 0.313 4.429 4.120 -0.006 0.000 0.303 159 V C 0.493 176.658 176.094 0.119 0.000 1.042 159 V CA -0.551 61.813 62.300 0.106 0.000 0.872 159 V CB 1.816 33.703 31.823 0.107 0.000 0.998 159 V HN 0.372 nan 8.190 nan 0.000 0.423 160 K N 4.557 125.005 120.400 0.080 0.000 2.354 160 K HA 0.421 4.737 4.320 -0.006 0.000 0.194 160 K C 0.837 177.458 176.600 0.036 0.000 1.045 160 K CA 0.799 57.130 56.287 0.074 0.000 1.026 160 K CB 0.443 32.981 32.500 0.063 0.000 0.866 160 K HN 0.813 nan 8.250 nan 0.000 0.530 161 A N 1.225 124.059 122.820 0.024 0.000 2.522 161 A HA 0.424 4.741 4.320 -0.006 0.000 0.256 161 A C 1.043 178.603 177.584 -0.040 0.000 1.086 161 A CA 0.906 52.944 52.037 0.001 0.000 0.763 161 A CB -0.642 18.366 19.000 0.013 0.000 1.024 161 A HN 0.511 nan 8.150 nan 0.000 0.502 162 G N 1.354 110.125 108.800 -0.049 0.000 2.149 162 G HA2 -0.073 3.883 3.960 -0.006 0.000 0.235 162 G HA3 -0.073 3.883 3.960 -0.006 0.000 0.235 162 G C -0.095 174.730 174.900 -0.125 0.000 1.018 162 G CA 0.058 45.106 45.100 -0.086 0.000 0.728 162 G HN 1.446 nan 8.290 nan 0.000 0.508 163 V N 0.405 120.273 119.914 -0.077 0.000 2.459 163 V HA 0.764 4.880 4.120 -0.006 0.000 0.295 163 V C -0.304 175.812 176.094 0.036 0.000 1.029 163 V CA -0.851 61.415 62.300 -0.056 0.000 0.874 163 V CB 1.849 33.683 31.823 0.018 0.000 0.985 163 V HN 0.304 nan 8.190 nan 0.000 0.438 164 E N 2.195 122.454 120.200 0.098 0.000 2.314 164 E HA 0.665 5.012 4.350 -0.006 0.000 0.272 164 E C -1.100 175.649 176.600 0.249 0.000 0.884 164 E CA -0.554 55.922 56.400 0.127 0.000 0.753 164 E CB 2.563 32.292 29.700 0.049 0.000 1.213 164 E HN 0.651 nan 8.360 nan 0.000 0.432 165 T N 0.947 115.620 114.554 0.198 0.000 2.991 165 T HA 0.330 4.677 4.350 -0.006 0.000 0.303 165 T C -0.068 174.730 174.700 0.163 0.000 1.015 165 T CA -0.839 61.388 62.100 0.211 0.000 1.007 165 T CB 1.415 70.385 68.868 0.170 0.000 1.034 165 T HN 0.517 nan 8.240 nan 0.000 0.446 166 T N 0.687 115.352 114.554 0.185 0.000 2.828 166 T HA 0.424 4.770 4.350 -0.006 0.000 0.290 166 T C 0.367 175.140 174.700 0.122 0.000 1.019 166 T CA -0.610 61.578 62.100 0.147 0.000 1.031 166 T CB 0.313 69.283 68.868 0.170 0.000 1.001 166 T HN 0.449 nan 8.240 nan 0.000 0.531 167 T N 3.633 118.246 114.554 0.100 0.000 2.851 167 T HA 0.355 4.701 4.350 -0.006 0.000 0.298 167 T C -2.302 172.469 174.700 0.119 0.000 0.977 167 T CA -0.748 61.404 62.100 0.087 0.000 1.126 167 T CB 0.270 69.174 68.868 0.060 0.000 0.916 167 T HN 0.513 nan 8.240 nan 0.000 0.529 168 P HA 0.129 nan 4.420 nan 0.000 0.261 168 P C -0.445 176.984 177.300 0.215 0.000 1.183 168 P CA -0.079 63.144 63.100 0.205 0.000 0.761 168 P CB 0.323 32.151 31.700 0.213 0.000 0.785 169 S N 1.862 117.722 115.700 0.266 0.000 2.648 169 S HA 0.536 5.002 4.470 -0.006 0.000 0.305 169 S C -0.409 174.313 174.600 0.204 0.000 1.094 169 S CA -1.120 57.239 58.200 0.264 0.000 0.983 169 S CB 1.515 64.795 63.200 0.134 0.000 1.101 169 S HN 0.261 nan 8.310 nan 0.000 0.514 170 K N 0.852 121.266 120.400 0.024 0.000 2.368 170 K HA 0.177 4.493 4.320 -0.006 0.000 0.282 170 K C -0.050 176.442 176.600 -0.180 0.000 1.035 170 K CA -0.064 56.048 56.287 -0.292 0.000 0.973 170 K CB 0.366 32.714 32.500 -0.254 0.000 0.957 170 K HN 0.637 nan 8.250 nan 0.000 0.474 171 Q N 1.361 121.020 119.800 -0.234 0.000 2.249 171 Q HA 0.126 4.462 4.340 -0.006 0.000 0.226 171 Q C 1.019 176.943 176.000 -0.127 0.000 0.983 171 Q CA -0.527 55.190 55.803 -0.142 0.000 0.930 171 Q CB 1.323 29.978 28.738 -0.138 0.000 1.193 171 Q HN 0.708 nan 8.270 nan 0.000 0.508 172 S N 1.047 116.697 115.700 -0.082 0.000 2.374 172 S HA -0.234 4.232 4.470 -0.006 0.000 0.227 172 S C 1.346 175.897 174.600 -0.081 0.000 1.037 172 S CA 2.048 60.207 58.200 -0.068 0.000 1.024 172 S CB -0.537 62.636 63.200 -0.045 0.000 0.861 172 S HN 0.802 nan 8.310 nan 0.000 0.456 173 N N 0.715 119.362 118.700 -0.089 0.000 2.521 173 N HA 0.046 4.782 4.740 -0.006 0.000 0.188 173 N C 0.513 175.949 175.510 -0.123 0.000 1.146 173 N CA 0.419 53.415 53.050 -0.090 0.000 0.893 173 N CB -0.279 38.163 38.487 -0.074 0.000 0.975 173 N HN 0.354 nan 8.380 nan 0.000 0.451 174 N N -0.744 117.858 118.700 -0.164 0.000 2.965 174 N HA -0.153 4.583 4.740 -0.006 0.000 0.232 174 N C -0.954 174.379 175.510 -0.294 0.000 0.913 174 N CA 0.754 53.671 53.050 -0.221 0.000 0.981 174 N CB -0.566 37.821 38.487 -0.166 0.000 1.077 174 N HN 0.464 nan 8.380 nan 0.000 0.589 175 K N -0.183 120.065 120.400 -0.253 0.000 2.127 175 K HA 0.336 4.652 4.320 -0.006 0.000 0.240 175 K C -0.107 176.220 176.600 -0.454 0.000 1.024 175 K CA -0.173 55.970 56.287 -0.240 0.000 0.918 175 K CB 0.446 32.867 32.500 -0.132 0.000 1.108 175 K HN 0.034 nan 8.250 nan 0.000 0.485 176 Y N -0.389 119.658 120.300 -0.422 0.000 2.408 176 Y HA 0.512 5.058 4.550 -0.007 0.000 0.324 176 Y C 0.063 175.450 175.900 -0.855 0.000 1.302 176 Y CA -0.451 57.259 58.100 -0.651 0.000 1.384 176 Y CB 1.636 39.630 38.460 -0.777 0.000 1.367 176 Y HN 0.577 nan 8.280 nan 0.000 0.525 177 A N 0.317 122.959 122.820 -0.296 0.000 2.547 177 A HA 0.883 5.200 4.320 -0.006 0.000 0.297 177 A C -1.679 176.044 177.584 0.232 0.000 1.056 177 A CA -0.158 51.867 52.037 -0.019 0.000 0.688 177 A CB 1.104 20.107 19.000 0.005 0.000 1.282 177 A HN 0.956 nan 8.150 nan 0.000 0.400 178 A N 0.558 123.589 122.820 0.352 0.000 2.594 178 A HA 0.963 5.279 4.320 -0.006 0.000 0.291 178 A C -0.395 177.290 177.584 0.168 0.000 1.105 178 A CA 0.078 52.279 52.037 0.272 0.000 0.694 178 A CB 1.436 20.621 19.000 0.309 0.000 1.291 178 A HN 2.350 nan 8.150 nan 0.000 0.410 179 S N -0.094 115.685 115.700 0.132 0.000 2.547 179 S HA 0.799 5.265 4.470 -0.006 0.000 0.281 179 S C -0.661 173.969 174.600 0.050 0.000 1.118 179 S CA -0.347 57.877 58.200 0.039 0.000 0.947 179 S CB 1.570 64.793 63.200 0.038 0.000 1.053 179 S HN 1.522 nan 8.310 nan 0.000 0.482 180 S N 1.384 117.066 115.700 -0.029 0.000 2.542 180 S HA 0.812 5.278 4.470 -0.006 0.000 0.293 180 S C -1.932 172.709 174.600 0.067 0.000 1.089 180 S CA -0.513 57.791 58.200 0.174 0.000 0.961 180 S CB 0.671 64.064 63.200 0.321 0.000 1.062 180 S HN 0.650 nan 8.310 nan 0.000 0.483 181 Y N 2.056 122.486 120.300 0.217 0.000 2.462 181 Y HA 0.688 5.234 4.550 -0.007 0.000 0.346 181 Y C -0.612 175.074 175.900 -0.357 0.000 0.976 181 Y CA -0.964 57.129 58.100 -0.013 0.000 1.044 181 Y CB 1.701 40.135 38.460 -0.043 0.000 1.230 181 Y HN 0.538 nan 8.280 nan 0.000 0.455 182 L N 2.014 122.902 121.223 -0.560 0.000 2.349 182 L HA 0.662 4.998 4.340 -0.006 0.000 0.278 182 L C -0.696 175.920 176.870 -0.425 0.000 0.996 182 L CA -0.233 54.161 54.840 -0.743 0.000 0.825 182 L CB 1.717 42.941 42.059 -1.392 0.000 1.243 182 L HN 0.563 nan 8.230 nan 0.000 0.412 183 S N 5.709 121.241 115.700 -0.280 0.000 2.499 183 S HA 0.804 5.271 4.470 -0.006 0.000 0.279 183 S C -0.632 173.858 174.600 -0.183 0.000 1.219 183 S CA -0.430 57.649 58.200 -0.201 0.000 1.062 183 S CB 0.596 63.715 63.200 -0.134 0.000 0.978 183 S HN 0.528 nan 8.310 nan 0.000 0.489 184 L N 2.185 123.308 121.223 -0.167 0.000 2.409 184 L HA 0.513 4.849 4.340 -0.006 0.000 0.262 184 L C 0.435 177.284 176.870 -0.037 0.000 0.992 184 L CA -1.132 53.649 54.840 -0.098 0.000 0.817 184 L CB 2.143 44.114 42.059 -0.147 0.000 1.350 184 L HN 0.614 nan 8.230 nan 0.000 0.411 185 T N -2.146 112.420 114.554 0.020 0.000 2.903 185 T HA 0.137 4.483 4.350 -0.006 0.000 0.314 185 T C -1.985 172.765 174.700 0.083 0.000 1.078 185 T CA -1.175 60.949 62.100 0.040 0.000 1.114 185 T CB 0.725 69.627 68.868 0.055 0.000 0.987 185 T HN 0.378 nan 8.240 nan 0.000 0.548 186 P HA -0.053 nan 4.420 nan 0.000 0.221 186 P C 1.162 178.566 177.300 0.172 0.000 1.145 186 P CA 0.849 64.032 63.100 0.137 0.000 0.795 186 P CB 0.074 31.831 31.700 0.094 0.000 0.775 187 E N -0.631 119.645 120.200 0.127 0.000 2.107 187 E HA -0.148 4.199 4.350 -0.006 0.000 0.191 187 E C 2.100 178.800 176.600 0.166 0.000 0.982 187 E CA 1.067 57.538 56.400 0.118 0.000 0.809 187 E CB -0.622 29.127 29.700 0.081 0.000 0.756 187 E HN 0.387 nan 8.360 nan 0.000 0.459 188 Q N -0.596 119.336 119.800 0.220 0.000 2.119 188 Q HA -0.127 4.209 4.340 -0.006 0.000 0.201 188 Q C 1.918 178.221 176.000 0.504 0.000 0.972 188 Q CA 1.018 57.039 55.803 0.364 0.000 0.847 188 Q CB -0.302 28.634 28.738 0.330 0.000 0.903 188 Q HN 0.485 nan 8.270 nan 0.000 0.433 189 W N 2.227 123.624 121.300 0.161 0.000 2.355 189 W HA -0.187 4.469 4.660 -0.006 0.000 0.309 189 W C 1.135 177.777 176.519 0.205 0.000 1.206 189 W CA 1.169 58.593 57.345 0.132 0.000 1.284 189 W CB 0.111 29.567 29.460 -0.006 0.000 1.145 189 W HN 0.020 nan 8.180 nan 0.000 0.502 190 K N 0.271 120.687 120.400 0.026 0.000 2.288 190 K HA -0.105 4.212 4.320 -0.006 0.000 0.201 190 K C 1.929 178.477 176.600 -0.087 0.000 1.048 190 K CA 1.583 57.789 56.287 -0.134 0.000 0.956 190 K CB -0.241 32.252 32.500 -0.011 0.000 0.746 190 K HN 0.078 nan 8.250 nan 0.000 0.461 191 S N -0.450 115.257 115.700 0.012 0.000 2.540 191 S HA 0.083 4.549 4.470 -0.006 0.000 0.218 191 S C 0.098 174.577 174.600 -0.202 0.000 0.977 191 S CA -0.557 57.598 58.200 -0.075 0.000 0.918 191 S CB -0.093 63.059 63.200 -0.080 0.000 0.806 191 S HN 0.176 nan 8.310 nan 0.000 0.496 192 H N 1.091 120.147 119.070 -0.023 0.000 2.525 192 H HA 0.525 5.077 4.556 -0.006 0.000 0.340 192 H C 0.835 176.088 175.328 -0.125 0.000 1.168 192 H CA -0.685 55.312 56.048 -0.084 0.000 1.247 192 H CB 1.056 30.714 29.762 -0.173 0.000 1.568 192 H HN -0.004 nan 8.280 nan 0.000 0.536 193 K N 0.391 120.789 120.400 -0.004 0.000 2.217 193 K HA 0.039 4.355 4.320 -0.006 0.000 0.202 193 K C -0.037 176.538 176.600 -0.043 0.000 1.051 193 K CA 0.986 57.246 56.287 -0.045 0.000 0.952 193 K CB 0.311 32.789 32.500 -0.036 0.000 0.736 193 K HN 0.626 nan 8.250 nan 0.000 0.453 194 S N -1.564 114.127 115.700 -0.015 0.000 2.627 194 S HA 0.381 4.847 4.470 -0.006 0.000 0.268 194 S C -1.829 172.799 174.600 0.046 0.000 1.130 194 S CA -1.166 57.068 58.200 0.057 0.000 0.819 194 S CB 0.591 63.825 63.200 0.057 0.000 1.100 194 S HN 0.034 nan 8.310 nan 0.000 0.465 195 Y N 0.012 120.428 120.300 0.193 0.000 2.512 195 Y HA 0.791 5.337 4.550 -0.007 0.000 0.348 195 Y C 0.179 176.215 175.900 0.227 0.000 0.990 195 Y CA -0.462 57.784 58.100 0.244 0.000 1.033 195 Y CB 2.780 41.467 38.460 0.378 0.000 1.259 195 Y HN 0.861 nan 8.280 nan 0.000 0.461 196 S N 0.954 116.852 115.700 0.330 0.000 2.536 196 S HA 0.471 4.937 4.470 -0.006 0.000 0.287 196 S C -1.593 172.963 174.600 -0.074 0.000 1.101 196 S CA -0.668 57.601 58.200 0.115 0.000 0.950 196 S CB 1.575 64.793 63.200 0.031 0.000 1.056 196 S HN 0.732 nan 8.310 nan 0.000 0.481 197 c N 4.341 122.721 118.600 -0.367 0.000 2.291 197 c HA 0.543 5.109 4.570 -0.006 0.000 0.322 197 c C -0.164 173.642 174.090 -0.474 0.000 1.205 197 c CA -0.423 55.395 56.329 -0.852 0.000 1.495 197 c CB -0.552 41.199 42.510 -1.265 0.000 2.127 197 c HN 0.922 nan 8.230 nan 0.000 0.452 198 Q N 4.933 124.507 119.800 -0.375 0.000 2.303 198 Q HA 0.596 4.932 4.340 -0.006 0.000 0.257 198 Q C -1.129 174.730 176.000 -0.234 0.000 0.941 198 Q CA -0.255 55.410 55.803 -0.231 0.000 0.931 198 Q CB 1.307 29.958 28.738 -0.145 0.000 1.215 198 Q HN 0.736 nan 8.270 nan 0.000 0.437 199 V N 3.401 123.195 119.914 -0.200 0.000 2.547 199 V HA 0.451 4.568 4.120 -0.006 0.000 0.299 199 V C -0.123 175.892 176.094 -0.132 0.000 1.040 199 V CA -0.547 61.642 62.300 -0.185 0.000 0.913 199 V CB 2.001 33.699 31.823 -0.208 0.000 0.992 199 V HN 0.817 nan 8.190 nan 0.000 0.449 200 T N 3.737 118.222 114.554 -0.117 0.000 2.792 200 T HA 0.400 4.746 4.350 -0.006 0.000 0.280 200 T C -0.788 173.878 174.700 -0.056 0.000 0.990 200 T CA -0.250 61.804 62.100 -0.077 0.000 0.960 200 T CB 0.251 69.077 68.868 -0.070 0.000 0.939 200 T HN 0.764 nan 8.240 nan 0.000 0.439 201 H N 3.548 122.530 119.070 -0.148 0.000 2.970 201 H HA 0.176 4.729 4.556 -0.006 0.000 0.315 201 H C -0.489 174.790 175.328 -0.082 0.000 0.992 201 H CA -0.390 55.567 56.048 -0.152 0.000 1.363 201 H CB 0.545 30.193 29.762 -0.191 0.000 1.532 201 H HN 0.680 nan 8.280 nan 0.000 0.514 202 E N 3.738 123.688 120.200 -0.416 0.000 2.340 202 E HA -0.191 4.155 4.350 -0.006 0.000 0.240 202 E C 1.001 177.506 176.600 -0.159 0.000 1.154 202 E CA 1.063 57.258 56.400 -0.341 0.000 0.717 202 E CB -1.767 27.648 29.700 -0.474 0.000 1.250 202 E HN 1.175 nan 8.360 nan 0.000 0.386 203 G N -1.031 107.701 108.800 -0.113 0.000 2.267 203 G HA2 -0.358 3.598 3.960 -0.006 0.000 0.257 203 G HA3 -0.358 3.598 3.960 -0.006 0.000 0.257 203 G C 0.339 175.212 174.900 -0.045 0.000 0.998 203 G CA 0.513 45.573 45.100 -0.067 0.000 0.620 203 G HN 0.463 nan 8.290 nan 0.000 0.529 204 S N 1.399 117.077 115.700 -0.036 0.000 2.442 204 S HA 0.642 5.108 4.470 -0.006 0.000 0.297 204 S C 0.408 175.001 174.600 -0.012 0.000 1.131 204 S CA 0.223 58.417 58.200 -0.011 0.000 1.092 204 S CB 1.695 64.906 63.200 0.018 0.000 0.998 204 S HN 1.055 nan 8.310 nan 0.000 0.478 205 T N -0.038 114.501 114.554 -0.025 0.000 2.928 205 T HA 0.767 5.113 4.350 -0.006 0.000 0.284 205 T C -0.379 174.296 174.700 -0.042 0.000 1.008 205 T CA -0.688 61.387 62.100 -0.042 0.000 1.057 205 T CB 0.904 69.743 68.868 -0.049 0.000 1.018 205 T HN 0.287 nan 8.240 nan 0.000 0.493 206 V N 2.230 122.105 119.914 -0.065 0.000 2.808 206 V HA 0.669 4.785 4.120 -0.006 0.000 0.308 206 V C -0.576 175.460 176.094 -0.096 0.000 1.099 206 V CA -0.883 61.377 62.300 -0.067 0.000 0.920 206 V CB 1.688 33.474 31.823 -0.062 0.000 1.014 206 V HN 1.173 nan 8.190 nan 0.000 0.425 207 E N 4.035 124.183 120.200 -0.087 0.000 2.314 207 E HA 0.688 5.034 4.350 -0.006 0.000 0.272 207 E C -1.613 174.933 176.600 -0.091 0.000 0.884 207 E CA -1.040 55.295 56.400 -0.109 0.000 0.753 207 E CB 2.573 32.213 29.700 -0.100 0.000 1.213 207 E HN 0.344 nan 8.360 nan 0.000 0.432 208 K N 1.371 121.705 120.400 -0.109 0.000 2.295 208 K HA 0.618 4.934 4.320 -0.006 0.000 0.239 208 K C -0.923 175.655 176.600 -0.037 0.000 0.991 208 K CA -0.835 55.407 56.287 -0.075 0.000 0.845 208 K CB 2.105 34.549 32.500 -0.094 0.000 1.197 208 K HN 0.705 nan 8.250 nan 0.000 0.441 209 T N 0.158 114.718 114.554 0.010 0.000 2.912 209 T HA 0.570 4.916 4.350 -0.006 0.000 0.299 209 T C -0.834 173.938 174.700 0.120 0.000 1.052 209 T CA -0.772 61.371 62.100 0.071 0.000 0.996 209 T CB 1.627 70.525 68.868 0.050 0.000 1.070 209 T HN 0.378 nan 8.240 nan 0.000 0.465 210 V N -0.913 119.136 119.914 0.224 0.000 3.007 210 V HA 1.080 5.196 4.120 -0.006 0.000 0.311 210 V C -0.775 175.510 176.094 0.317 0.000 1.120 210 V CA -1.263 61.214 62.300 0.296 0.000 0.980 210 V CB 1.477 33.541 31.823 0.400 0.000 1.033 210 V HN 1.222 nan 8.190 nan 0.000 0.429 211 A N 2.564 125.514 122.820 0.218 0.000 2.515 211 A HA 1.043 5.359 4.320 -0.006 0.000 0.296 211 A C -3.054 174.430 177.584 -0.166 0.000 1.094 211 A CA -1.855 50.141 52.037 -0.068 0.000 0.718 211 A CB 1.483 20.455 19.000 -0.046 0.000 1.307 211 A HN 0.785 nan 8.150 nan 0.000 0.408 212 P HA 0.208 nan 4.420 nan 0.000 0.268 212 P C 0.589 177.878 177.300 -0.019 0.000 1.208 212 P CA 0.171 62.986 63.100 -0.476 0.000 0.777 212 P CB 0.343 31.634 31.700 -0.682 0.000 0.875 213 T N 0.000 114.647 114.554 0.155 0.000 3.816 213 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 213 T CA 0.000 62.174 62.100 0.124 0.000 1.349 213 T CB 0.000 68.959 68.868 0.152 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658