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 3mls_1_M DATA FIRST_RESID 1 DATA SEQUENCE SYDLTQPPSX VSVSPGQTAS IScSGDKLDD KYVSWYYQRP GQSPVLLMYQ DATA SEQUENCE DFKRPSGIPE RLSGSKSGKT ATLTISGTQS LDEGDYYcQA WDASGTKLTV DATA SEQUENCE LFGDGRLTVL GQPKAAPSVT 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 0.000 174.542 174.600 -0.097 0.000 1.055 1 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 Y N 2.490 122.787 120.300 -0.006 0.000 2.550 2 Y HA 0.591 5.141 4.550 0.000 0.000 0.343 2 Y C -0.173 175.724 175.900 -0.006 0.000 1.245 2 Y CA -0.725 57.373 58.100 -0.003 0.000 1.462 2 Y CB -0.005 38.454 38.460 -0.001 0.000 1.340 2 Y HN -0.089 nan 8.280 nan 0.000 0.604 3 D N 2.639 123.084 120.400 0.075 0.000 2.339 3 D HA 0.341 4.981 4.640 0.000 0.000 0.245 3 D C -0.573 175.773 176.300 0.076 0.000 1.115 3 D CA -0.161 53.850 54.000 0.018 0.000 0.917 3 D CB 1.159 41.987 40.800 0.047 0.000 1.192 3 D HN 0.567 nan 8.370 nan 0.000 0.428 4 L N 1.268 122.506 121.223 0.024 0.000 2.325 4 L HA 0.332 4.672 4.340 0.000 0.000 0.281 4 L C -0.163 176.746 176.870 0.066 0.000 1.004 4 L CA -0.490 54.384 54.840 0.056 0.000 0.823 4 L CB 1.688 43.748 42.059 0.002 0.000 1.236 4 L HN 0.178 nan 8.230 nan 0.000 0.415 5 T N 3.132 117.734 114.554 0.080 0.000 2.770 5 T HA 0.464 4.814 4.350 0.000 0.000 0.283 5 T C -0.584 174.173 174.700 0.095 0.000 0.988 5 T CA -0.635 61.513 62.100 0.080 0.000 0.957 5 T CB 1.395 70.306 68.868 0.071 0.000 0.930 5 T HN 0.603 nan 8.240 nan 0.000 0.443 6 Q N 2.095 121.955 119.800 0.100 0.000 2.389 6 Q HA 0.582 4.922 4.340 0.000 0.000 0.277 6 Q C -3.199 172.854 176.000 0.087 0.000 1.082 6 Q CA -2.753 53.124 55.803 0.123 0.000 0.810 6 Q CB 1.519 30.366 28.738 0.181 0.000 1.374 6 Q HN 0.188 nan 8.270 nan 0.000 0.422 7 P HA 0.025 nan 4.420 nan 0.000 0.262 7 P C -1.928 175.392 177.300 0.033 0.000 1.199 7 P CA -0.735 62.392 63.100 0.044 0.000 0.763 7 P CB 0.380 32.098 31.700 0.031 0.000 0.790 8 P HA -0.108 nan 4.420 nan 0.000 0.218 8 P C 0.013 177.313 177.300 0.000 0.000 1.149 8 P CA 1.309 64.415 63.100 0.011 0.000 0.817 8 P CB 0.477 32.184 31.700 0.011 0.000 0.785 12 S N 2.639 118.317 115.700 -0.038 0.000 2.503 12 S HA 0.929 5.399 4.470 0.000 0.000 0.301 12 S C -0.777 173.809 174.600 -0.024 0.000 1.087 12 S CA -0.647 57.535 58.200 -0.031 0.000 1.042 12 S CB 2.209 65.387 63.200 -0.037 0.000 1.043 12 S HN 0.843 nan 8.310 nan 0.000 0.489 13 V N 1.671 121.579 119.914 -0.010 0.000 3.216 13 V HA 0.620 4.740 4.120 0.000 0.000 0.302 13 V C -0.936 175.168 176.094 0.016 0.000 1.286 13 V CA -0.473 61.823 62.300 -0.007 0.000 1.048 13 V CB 2.603 34.411 31.823 -0.024 0.000 1.081 13 V HN 0.851 nan 8.190 nan 0.000 0.442 14 S N 3.967 119.677 115.700 0.017 0.000 2.617 14 S HA 0.601 5.071 4.470 0.000 0.000 0.283 14 S C -2.732 171.882 174.600 0.023 0.000 1.189 14 S CA -0.981 57.237 58.200 0.031 0.000 1.036 14 S CB 1.650 64.867 63.200 0.028 0.000 1.014 14 S HN 0.691 nan 8.310 nan 0.000 0.522 15 P HA 0.090 nan 4.420 nan 0.000 0.263 15 P C 0.969 178.275 177.300 0.010 0.000 1.175 15 P CA 1.303 64.417 63.100 0.023 0.000 0.761 15 P CB 0.127 31.843 31.700 0.027 0.000 0.794 16 G N 1.537 110.339 108.800 0.003 0.000 2.284 16 G HA2 -0.260 3.700 3.960 0.000 0.000 0.247 16 G HA3 -0.260 3.700 3.960 0.000 0.000 0.247 16 G C 0.225 175.118 174.900 -0.010 0.000 1.012 16 G CA -0.192 44.906 45.100 -0.004 0.000 0.618 16 G HN 0.579 nan 8.290 nan 0.000 0.521 17 Q N 0.650 120.444 119.800 -0.010 0.000 2.382 17 Q HA 0.522 4.862 4.340 0.000 0.000 0.229 17 Q C -0.062 175.921 176.000 -0.030 0.000 1.006 17 Q CA 0.241 56.034 55.803 -0.017 0.000 0.916 17 Q CB 0.621 29.351 28.738 -0.013 0.000 1.235 17 Q HN 0.229 nan 8.270 nan 0.000 0.512 18 T N 1.027 115.559 114.554 -0.036 0.000 2.817 18 T HA 0.444 4.794 4.350 0.000 0.000 0.293 18 T C -0.636 174.024 174.700 -0.067 0.000 0.964 18 T CA -0.480 61.588 62.100 -0.052 0.000 1.085 18 T CB 0.798 69.637 68.868 -0.049 0.000 0.921 18 T HN 0.582 nan 8.240 nan 0.000 0.502 19 A N 2.641 125.403 122.820 -0.096 0.000 2.303 19 A HA 0.688 5.008 4.320 0.000 0.000 0.320 19 A C 0.114 177.603 177.584 -0.158 0.000 1.192 19 A CA -0.691 51.271 52.037 -0.125 0.000 0.821 19 A CB 1.113 20.019 19.000 -0.156 0.000 1.188 19 A HN 0.661 nan 8.150 nan 0.000 0.492 20 S N 2.440 118.058 115.700 -0.135 0.000 2.478 20 S HA 0.703 5.173 4.470 0.000 0.000 0.312 20 S C -0.789 173.726 174.600 -0.141 0.000 1.094 20 S CA -0.469 57.649 58.200 -0.137 0.000 1.081 20 S CB 0.031 63.183 63.200 -0.080 0.000 1.007 20 S HN 0.514 nan 8.310 nan 0.000 0.475 21 I N 4.638 125.091 120.570 -0.196 0.000 2.439 21 I HA 0.299 4.469 4.170 0.000 0.000 0.283 21 I C 0.345 176.470 176.117 0.014 0.000 1.023 21 I CA -0.547 60.672 61.300 -0.135 0.000 1.100 21 I CB 1.949 39.789 38.000 -0.268 0.000 1.238 21 I HN 0.679 nan 8.210 nan 0.000 0.445 22 S N 4.707 120.486 115.700 0.131 0.000 2.669 22 S HA 0.674 5.144 4.470 0.000 0.000 0.270 22 S C -0.420 174.390 174.600 0.350 0.000 1.225 22 S CA -0.597 57.744 58.200 0.235 0.000 0.991 22 S CB 2.109 65.390 63.200 0.134 0.000 0.987 22 S HN 0.792 nan 8.310 nan 0.000 0.552 23 c N 2.157 120.938 118.600 0.303 0.000 2.947 23 c HA 0.714 5.284 4.570 0.000 0.000 0.401 23 c C -0.920 173.250 174.090 0.133 0.000 1.019 23 c CA 0.030 56.474 56.329 0.192 0.000 1.230 23 c CB 0.217 42.770 42.510 0.073 0.000 1.644 23 c HN 1.246 nan 8.230 nan 0.000 0.523 24 S N 4.060 119.823 115.700 0.106 0.000 2.549 24 S HA 0.993 5.463 4.470 0.000 0.000 0.280 24 S C -0.421 174.243 174.600 0.106 0.000 1.109 24 S CA -0.064 58.193 58.200 0.094 0.000 0.905 24 S CB 1.840 65.089 63.200 0.081 0.000 1.081 24 S HN 1.907 nan 8.310 nan 0.000 0.477 25 G N 0.114 108.977 108.800 0.105 0.000 2.704 25 G HA2 0.528 4.488 3.960 0.000 0.000 0.293 25 G HA3 0.528 4.488 3.960 0.000 0.000 0.293 25 G C -0.641 174.256 174.900 -0.006 0.000 1.421 25 G CA -0.802 44.392 45.100 0.158 0.000 0.870 25 G HN 0.526 nan 8.290 nan 0.000 0.492 26 D N -0.154 120.215 120.400 -0.051 0.000 2.264 26 D HA -0.042 4.598 4.640 0.000 0.000 0.208 26 D C 1.625 177.739 176.300 -0.309 0.000 0.966 26 D CA 0.982 54.896 54.000 -0.143 0.000 0.864 26 D CB 0.496 41.248 40.800 -0.079 0.000 0.933 26 D HN 0.425 nan 8.370 nan 0.000 0.499 27 K N -0.036 119.957 120.400 -0.680 0.000 2.358 27 K HA 0.226 4.546 4.320 0.000 0.000 0.200 27 K C 1.776 178.138 176.600 -0.397 0.000 1.030 27 K CA -0.182 55.711 56.287 -0.657 0.000 1.097 27 K CB 0.748 32.604 32.500 -1.073 0.000 0.862 27 K HN 0.079 nan 8.250 nan 0.000 0.534 28 L N 2.073 123.143 121.223 -0.254 0.000 2.349 28 L HA -0.203 4.137 4.340 0.000 0.000 0.220 28 L C 1.866 178.708 176.870 -0.048 0.000 1.130 28 L CA 1.109 55.908 54.840 -0.068 0.000 0.791 28 L CB -0.614 41.456 42.059 0.018 0.000 0.918 28 L HN 0.339 nan 8.230 nan 0.000 0.444 29 D N -0.084 120.271 120.400 -0.074 0.000 2.264 29 D HA -0.202 4.438 4.640 0.000 0.000 0.208 29 D C 0.849 177.114 176.300 -0.059 0.000 0.966 29 D CA 1.173 55.145 54.000 -0.046 0.000 0.864 29 D CB -0.163 40.609 40.800 -0.047 0.000 0.933 29 D HN 0.544 nan 8.370 nan 0.000 0.499 30 D N -0.505 119.836 120.400 -0.098 0.000 2.760 30 D HA 0.084 4.724 4.640 0.000 0.000 0.314 30 D C -0.436 175.759 176.300 -0.176 0.000 1.464 30 D CA -0.481 53.442 54.000 -0.127 0.000 0.797 30 D CB 0.182 40.915 40.800 -0.111 0.000 1.149 30 D HN -0.164 nan 8.370 nan 0.000 0.455 31 K N 0.947 121.262 120.400 -0.143 0.000 2.513 31 K HA 0.255 4.575 4.320 0.000 0.000 0.251 31 K C -0.903 175.684 176.600 -0.022 0.000 0.939 31 K CA -0.654 55.571 56.287 -0.104 0.000 0.793 31 K CB 1.525 34.051 32.500 0.045 0.000 1.241 31 K HN -0.046 nan 8.250 nan 0.000 0.431 32 Y N 0.416 120.776 120.300 0.100 0.000 2.397 32 Y HA 0.221 4.771 4.550 0.000 0.000 0.335 32 Y C 0.998 176.967 175.900 0.115 0.000 1.213 32 Y CA -0.575 57.584 58.100 0.098 0.000 1.391 32 Y CB 0.616 39.129 38.460 0.087 0.000 1.293 32 Y HN 0.270 nan 8.280 nan 0.000 0.557 33 V N 0.187 120.245 119.914 0.240 0.000 2.823 33 V HA 0.844 4.964 4.120 0.000 0.000 0.312 33 V C -0.613 175.496 176.094 0.025 0.000 1.072 33 V CA -0.536 61.805 62.300 0.070 0.000 0.937 33 V CB 2.117 33.885 31.823 -0.093 0.000 1.013 33 V HN 0.728 nan 8.190 nan 0.000 0.430 34 S N 3.392 119.065 115.700 -0.044 0.000 2.607 34 S HA 0.783 5.253 4.470 0.000 0.000 0.303 34 S C -1.496 172.991 174.600 -0.189 0.000 1.086 34 S CA -0.420 57.756 58.200 -0.039 0.000 0.995 34 S CB 1.602 64.807 63.200 0.009 0.000 1.084 34 S HN 0.850 nan 8.310 nan 0.000 0.507 35 W N 0.911 122.143 121.300 -0.115 0.000 2.736 35 W HA 0.657 5.317 4.660 -0.000 0.000 0.335 35 W C -1.359 175.046 176.519 -0.190 0.000 1.059 35 W CA -0.519 56.846 57.345 0.034 0.000 1.226 35 W CB 0.972 30.512 29.460 0.134 0.000 1.416 35 W HN 0.550 nan 8.180 nan 0.000 0.505 36 Y N 1.677 122.302 120.300 0.541 0.000 2.477 36 Y HA 0.397 4.947 4.550 0.000 0.000 0.347 36 Y C -0.789 175.312 175.900 0.336 0.000 0.981 36 Y CA -1.614 56.718 58.100 0.388 0.000 1.033 36 Y CB 1.540 40.189 38.460 0.315 0.000 1.245 36 Y HN 0.374 nan 8.280 nan 0.000 0.455 37 Y N 2.531 122.938 120.300 0.179 0.000 2.446 37 Y HA 0.623 5.173 4.550 -0.000 0.000 0.338 37 Y C -0.916 174.965 175.900 -0.032 0.000 1.055 37 Y CA -0.965 57.034 58.100 -0.169 0.000 1.101 37 Y CB 1.763 40.036 38.460 -0.312 0.000 1.221 37 Y HN 0.662 nan 8.280 nan 0.000 0.460 38 Q N 6.277 125.405 119.800 -1.120 0.000 2.331 38 Q HA 0.317 4.657 4.340 0.000 0.000 0.249 38 Q C -1.600 173.930 176.000 -0.782 0.000 0.913 38 Q CA -0.902 54.465 55.803 -0.727 0.000 0.874 38 Q CB 1.168 29.785 28.738 -0.202 0.000 1.384 38 Q HN 0.934 nan 8.270 nan 0.000 0.427 39 R N 2.760 122.897 120.500 -0.604 0.000 2.390 39 R HA 0.505 4.845 4.340 0.000 0.000 0.291 39 R C -2.481 173.747 176.300 -0.120 0.000 1.070 39 R CA -1.659 54.293 56.100 -0.247 0.000 1.014 39 R CB -0.020 30.273 30.300 -0.011 0.000 1.007 39 R HN 0.251 nan 8.270 nan 0.000 0.466 40 P HA -0.099 nan 4.420 nan 0.000 0.259 40 P C 0.682 177.975 177.300 -0.011 0.000 1.163 40 P CA 1.875 64.965 63.100 -0.016 0.000 0.760 40 P CB 0.546 32.260 31.700 0.023 0.000 0.762 41 G N 1.458 110.246 108.800 -0.019 0.000 2.241 41 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 41 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 41 G C 0.256 175.141 174.900 -0.024 0.000 0.998 41 G CA -0.272 44.818 45.100 -0.016 0.000 0.621 41 G HN 0.529 nan 8.290 nan 0.000 0.519 42 Q N 0.463 120.243 119.800 -0.034 0.000 2.199 42 Q HA 0.704 5.044 4.340 0.000 0.000 0.205 42 Q C 0.051 176.022 176.000 -0.048 0.000 1.001 42 Q CA -0.318 55.467 55.803 -0.030 0.000 1.019 42 Q CB 0.757 29.485 28.738 -0.017 0.000 1.132 42 Q HN 0.249 nan 8.270 nan 0.000 0.530 43 S N 1.463 117.145 115.700 -0.031 0.000 2.585 43 S HA 0.422 4.892 4.470 0.000 0.000 0.277 43 S C -2.225 172.360 174.600 -0.026 0.000 1.241 43 S CA -0.925 57.253 58.200 -0.036 0.000 1.041 43 S CB 0.640 63.832 63.200 -0.013 0.000 0.987 43 S HN 0.295 nan 8.310 nan 0.000 0.512 44 P HA 0.164 nan 4.420 nan 0.000 0.267 44 P C -1.232 176.147 177.300 0.131 0.000 1.200 44 P CA -0.181 62.931 63.100 0.019 0.000 0.772 44 P CB 0.395 32.070 31.700 -0.042 0.000 0.855 45 V N 3.871 123.914 119.914 0.215 0.000 2.495 45 V HA 0.250 4.370 4.120 0.000 0.000 0.298 45 V C -0.017 176.260 176.094 0.304 0.000 1.031 45 V CA -0.851 61.595 62.300 0.244 0.000 0.871 45 V CB 1.693 33.671 31.823 0.258 0.000 0.988 45 V HN 0.375 nan 8.190 nan 0.000 0.432 46 L N 6.349 127.721 121.223 0.247 0.000 2.367 46 L HA 0.413 4.753 4.340 0.000 0.000 0.275 46 L C 0.340 177.267 176.870 0.095 0.000 1.129 46 L CA 0.382 55.289 54.840 0.112 0.000 0.839 46 L CB 0.968 43.090 42.059 0.106 0.000 1.133 46 L HN 0.694 nan 8.230 nan 0.000 0.453 47 L N 3.112 124.375 121.223 0.066 0.000 3.217 47 L HA 0.663 5.003 4.340 0.000 0.000 0.288 47 L C -0.254 176.683 176.870 0.112 0.000 1.202 47 L CA -0.052 54.855 54.840 0.112 0.000 1.027 47 L CB 0.253 42.399 42.059 0.145 0.000 1.427 47 L HN 0.591 nan 8.230 nan 0.000 0.600 48 M N 0.978 120.648 119.600 0.118 0.000 2.346 48 M HA 0.564 5.044 4.480 0.000 0.000 0.287 48 M C -2.009 174.370 176.300 0.132 0.000 1.100 48 M CA -0.594 54.778 55.300 0.120 0.000 0.950 48 M CB 1.634 34.378 32.600 0.240 0.000 1.815 48 M HN 0.285 nan 8.290 nan 0.000 0.497 49 Y N 1.188 121.467 120.300 -0.035 0.000 2.588 49 Y HA 0.642 5.192 4.550 0.000 0.000 0.343 49 Y C -0.031 175.766 175.900 -0.173 0.000 1.065 49 Y CA -0.949 57.103 58.100 -0.079 0.000 1.038 49 Y CB 1.371 39.777 38.460 -0.090 0.000 1.297 49 Y HN 0.906 nan 8.280 nan 0.000 0.467 50 Q N 2.409 122.166 119.800 -0.072 0.000 2.453 50 Q HA -0.330 4.010 4.340 0.000 0.000 0.294 50 Q C -0.287 175.532 176.000 -0.302 0.000 1.295 50 Q CA 1.419 56.987 55.803 -0.392 0.000 0.853 50 Q CB -1.052 27.309 28.738 -0.628 0.000 1.193 50 Q HN 1.040 nan 8.270 nan 0.000 0.461 51 D N -2.292 118.102 120.400 -0.011 0.000 4.018 51 D HA -0.293 4.347 4.640 0.000 0.000 0.207 51 D C 0.421 176.818 176.300 0.162 0.000 1.219 51 D CA 2.535 56.629 54.000 0.157 0.000 2.366 51 D CB -1.562 39.420 40.800 0.302 0.000 1.202 51 D HN 0.577 nan 8.370 nan 0.000 0.414 52 F N -0.673 119.260 119.950 -0.028 0.000 2.724 52 F HA 0.564 5.091 4.527 0.000 0.000 0.310 52 F C 0.098 175.790 175.800 -0.180 0.000 1.107 52 F CA -0.765 57.198 58.000 -0.061 0.000 1.218 52 F CB 0.340 39.319 39.000 -0.034 0.000 1.042 52 F HN -0.281 nan 8.300 nan 0.000 0.540 53 K N 2.289 122.213 120.400 -0.793 0.000 2.276 53 K HA 0.356 4.676 4.320 0.000 0.000 0.285 53 K C -0.345 175.864 176.600 -0.652 0.000 1.062 53 K CA -0.137 55.582 56.287 -0.947 0.000 0.918 53 K CB 0.711 32.092 32.500 -1.865 0.000 1.055 53 K HN 0.228 nan 8.250 nan 0.000 0.477 54 R N 4.740 125.083 120.500 -0.262 0.000 2.207 54 R HA 0.262 4.602 4.340 0.000 0.000 0.334 54 R C -2.008 174.352 176.300 0.100 0.000 1.013 54 R CA -1.795 54.277 56.100 -0.046 0.000 0.858 54 R CB 0.719 31.019 30.300 -0.001 0.000 1.094 54 R HN 0.533 nan 8.270 nan 0.000 0.457 55 P HA -0.044 nan 4.420 nan 0.000 0.271 55 P C -0.470 176.903 177.300 0.122 0.000 1.233 55 P CA -0.236 63.010 63.100 0.244 0.000 0.789 55 P CB 0.589 32.401 31.700 0.186 0.000 0.951 56 S N -0.549 115.207 115.700 0.092 0.000 2.549 56 S HA 0.350 4.820 4.470 0.000 0.000 0.286 56 S C 1.288 175.918 174.600 0.052 0.000 1.314 56 S CA 0.370 58.607 58.200 0.061 0.000 1.062 56 S CB -0.293 62.935 63.200 0.047 0.000 0.865 56 S HN 1.025 nan 8.310 nan 0.000 0.498 57 G N 1.527 110.351 108.800 0.041 0.000 2.232 57 G HA2 -0.216 3.744 3.960 0.000 0.000 0.226 57 G HA3 -0.216 3.744 3.960 0.000 0.000 0.226 57 G C -0.144 174.775 174.900 0.031 0.000 0.996 57 G CA -0.040 45.081 45.100 0.034 0.000 0.626 57 G HN 0.749 nan 8.290 nan 0.000 0.509 58 I N 4.259 124.851 120.570 0.037 0.000 2.371 58 I HA 0.391 4.561 4.170 0.000 0.000 0.290 58 I C -1.191 174.935 176.117 0.015 0.000 1.028 58 I CA -2.918 58.399 61.300 0.028 0.000 1.345 58 I CB 0.912 38.938 38.000 0.043 0.000 1.407 58 I HN 0.001 nan 8.210 nan 0.000 0.501 59 P HA -0.036 nan 4.420 nan 0.000 0.267 59 P C 0.377 177.674 177.300 -0.005 0.000 1.200 59 P CA -0.084 63.014 63.100 -0.004 0.000 0.772 59 P CB 0.718 32.410 31.700 -0.014 0.000 0.855 60 E N 2.321 122.518 120.200 -0.004 0.000 2.338 60 E HA -0.178 4.172 4.350 0.000 0.000 0.197 60 E C 1.687 178.278 176.600 -0.016 0.000 1.007 60 E CA 0.522 56.919 56.400 -0.006 0.000 0.849 60 E CB 0.033 29.732 29.700 -0.002 0.000 0.774 60 E HN 0.338 nan 8.360 nan 0.000 0.506 61 R N -0.176 120.310 120.500 -0.022 0.000 2.103 61 R HA -0.127 4.213 4.340 0.000 0.000 0.242 61 R C 0.286 176.558 176.300 -0.046 0.000 1.142 61 R CA 0.656 56.737 56.100 -0.033 0.000 0.960 61 R CB -0.346 29.933 30.300 -0.034 0.000 0.858 61 R HN 0.084 nan 8.270 nan 0.000 0.439 62 L N 0.849 122.045 121.223 -0.045 0.000 2.361 62 L HA 0.109 4.449 4.340 0.000 0.000 0.278 62 L C 0.169 177.004 176.870 -0.058 0.000 1.113 62 L CA 0.606 55.407 54.840 -0.066 0.000 0.849 62 L CB 1.527 43.558 42.059 -0.047 0.000 1.155 62 L HN -0.115 nan 8.230 nan 0.000 0.452 63 S N 1.731 117.381 115.700 -0.083 0.000 2.532 63 S HA 0.823 5.293 4.470 0.000 0.000 0.299 63 S C -0.170 174.392 174.600 -0.064 0.000 1.105 63 S CA -0.550 57.621 58.200 -0.048 0.000 1.018 63 S CB 1.182 64.359 63.200 -0.038 0.000 1.021 63 S HN 0.756 nan 8.310 nan 0.000 0.483 64 G N 2.253 111.061 108.800 0.014 0.000 2.367 64 G HA2 0.620 4.580 3.960 0.000 0.000 0.314 64 G HA3 0.620 4.580 3.960 0.000 0.000 0.314 64 G C -0.501 174.496 174.900 0.161 0.000 1.130 64 G CA -0.409 44.739 45.100 0.079 0.000 0.864 64 G HN 1.064 nan 8.290 nan 0.000 0.486 65 S N 0.859 116.667 115.700 0.180 0.000 2.638 65 S HA 0.824 5.294 4.470 0.000 0.000 0.274 65 S C -1.239 173.483 174.600 0.204 0.000 1.157 65 S CA -1.059 57.239 58.200 0.162 0.000 0.826 65 S CB 2.777 66.022 63.200 0.074 0.000 1.139 65 S HN 0.476 nan 8.310 nan 0.000 0.474 66 K N 0.403 120.900 120.400 0.161 0.000 2.469 66 K HA 0.725 5.045 4.320 0.000 0.000 0.254 66 K C -1.602 175.057 176.600 0.097 0.000 0.939 66 K CA -0.500 55.879 56.287 0.153 0.000 0.812 66 K CB 1.984 34.590 32.500 0.176 0.000 1.301 66 K HN 0.777 nan 8.250 nan 0.000 0.433 67 S N 1.114 116.865 115.700 0.085 0.000 2.614 67 S HA 0.520 4.990 4.470 0.000 0.000 0.259 67 S C 0.092 174.721 174.600 0.047 0.000 1.118 67 S CA 0.519 58.752 58.200 0.055 0.000 1.065 67 S CB 0.145 63.373 63.200 0.046 0.000 1.121 67 S HN 0.985 nan 8.310 nan 0.000 0.458 68 G N 5.032 113.853 108.800 0.034 0.000 2.583 68 G HA2 -0.284 3.676 3.960 0.000 0.000 0.292 68 G HA3 -0.284 3.676 3.960 0.000 0.000 0.292 68 G C 0.127 175.040 174.900 0.021 0.000 1.203 68 G CA 0.579 45.691 45.100 0.020 0.000 0.987 68 G HN 0.751 nan 8.290 nan 0.000 0.554 69 K N 1.350 121.760 120.400 0.016 0.000 2.520 69 K HA 0.365 4.685 4.320 0.000 0.000 0.205 69 K C -0.084 176.543 176.600 0.045 0.000 1.035 69 K CA 0.594 56.888 56.287 0.012 0.000 1.188 69 K CB 0.274 32.771 32.500 -0.005 0.000 0.894 69 K HN 0.403 nan 8.250 nan 0.000 0.497 70 T N 0.618 115.211 114.554 0.065 0.000 2.848 70 T HA 0.544 4.894 4.350 0.000 0.000 0.285 70 T C -0.860 173.924 174.700 0.141 0.000 0.995 70 T CA -0.831 61.328 62.100 0.099 0.000 0.970 70 T CB 1.858 70.780 68.868 0.089 0.000 0.976 70 T HN 0.114 nan 8.240 nan 0.000 0.441 71 A N 2.584 125.522 122.820 0.198 0.000 2.324 71 A HA 0.870 5.190 4.320 0.000 0.000 0.330 71 A C -0.093 177.759 177.584 0.446 0.000 1.165 71 A CA -0.677 51.545 52.037 0.308 0.000 0.813 71 A CB 0.939 20.109 19.000 0.283 0.000 1.197 71 A HN 0.724 nan 8.150 nan 0.000 0.484 72 T N 1.711 116.504 114.554 0.399 0.000 2.916 72 T HA 0.510 4.860 4.350 0.000 0.000 0.298 72 T C -1.279 173.395 174.700 -0.045 0.000 1.031 72 T CA -0.304 61.922 62.100 0.210 0.000 0.993 72 T CB 1.324 70.239 68.868 0.079 0.000 1.045 72 T HN 0.649 nan 8.240 nan 0.000 0.454 73 L N 3.217 124.148 121.223 -0.487 0.000 2.316 73 L HA 0.629 4.969 4.340 0.000 0.000 0.280 73 L C -0.527 176.079 176.870 -0.441 0.000 1.006 73 L CA 0.029 54.417 54.840 -0.753 0.000 0.836 73 L CB 1.079 42.191 42.059 -1.579 0.000 1.221 73 L HN 0.668 nan 8.230 nan 0.000 0.418 74 T N 6.307 120.697 114.554 -0.273 0.000 2.771 74 T HA 0.564 4.914 4.350 0.000 0.000 0.281 74 T C -0.178 174.416 174.700 -0.176 0.000 0.982 74 T CA -0.325 61.658 62.100 -0.195 0.000 0.978 74 T CB 1.018 69.814 68.868 -0.119 0.000 0.930 74 T HN 0.299 nan 8.240 nan 0.000 0.447 75 I N 3.028 123.492 120.570 -0.177 0.000 2.307 75 I HA 0.310 4.480 4.170 0.000 0.000 0.289 75 I C 0.665 176.725 176.117 -0.095 0.000 1.021 75 I CA -0.523 60.693 61.300 -0.139 0.000 1.224 75 I CB 0.733 38.634 38.000 -0.165 0.000 1.376 75 I HN 0.521 nan 8.210 nan 0.000 0.470 76 S N 3.826 119.483 115.700 -0.071 0.000 2.562 76 S HA 0.485 4.955 4.470 0.000 0.000 0.275 76 S C 0.869 175.444 174.600 -0.041 0.000 1.281 76 S CA -0.100 58.070 58.200 -0.051 0.000 1.045 76 S CB 1.301 64.476 63.200 -0.041 0.000 0.962 76 S HN 1.029 nan 8.310 nan 0.000 0.503 77 G N 3.362 112.143 108.800 -0.033 0.000 2.369 77 G HA2 -0.239 3.721 3.960 0.000 0.000 0.286 77 G HA3 -0.239 3.721 3.960 0.000 0.000 0.286 77 G C 0.242 175.128 174.900 -0.023 0.000 0.938 77 G CA 0.353 45.439 45.100 -0.023 0.000 1.271 77 G HN 0.983 nan 8.290 nan 0.000 0.488 78 T N -1.858 112.680 114.554 -0.026 0.000 2.903 78 T HA 0.508 4.858 4.350 0.000 0.000 0.314 78 T C 0.122 174.821 174.700 -0.001 0.000 1.078 78 T CA 0.161 62.249 62.100 -0.020 0.000 1.114 78 T CB 2.353 71.206 68.868 -0.025 0.000 0.987 78 T HN 0.635 nan 8.240 nan 0.000 0.548 79 Q N 0.241 120.046 119.800 0.008 0.000 2.587 79 Q HA 0.359 4.699 4.340 0.000 0.000 0.293 79 Q C 1.263 177.289 176.000 0.044 0.000 1.083 79 Q CA -0.651 55.165 55.803 0.021 0.000 0.792 79 Q CB 1.949 30.693 28.738 0.011 0.000 1.484 79 Q HN 0.784 nan 8.270 nan 0.000 0.446 80 S N 0.513 116.245 115.700 0.055 0.000 2.382 80 S HA -0.153 4.317 4.470 0.000 0.000 0.228 80 S C 1.694 176.349 174.600 0.092 0.000 1.027 80 S CA 1.819 60.069 58.200 0.083 0.000 0.991 80 S CB -0.270 62.978 63.200 0.080 0.000 0.823 80 S HN 0.469 nan 8.310 nan 0.000 0.469 81 L N 0.000 121.261 121.223 0.063 0.000 2.675 81 L HA 0.330 4.670 4.340 0.000 0.000 0.238 81 L C 0.867 177.755 176.870 0.030 0.000 1.155 81 L CA 1.105 55.982 54.840 0.061 0.000 0.881 81 L CB -0.792 41.285 42.059 0.031 0.000 1.008 81 L HN 0.006 nan 8.230 nan 0.000 0.443 82 D N 0.373 120.803 120.400 0.050 0.000 2.355 82 D HA -0.026 4.614 4.640 0.000 0.000 0.206 82 D C 0.722 177.179 176.300 0.262 0.000 1.010 82 D CA 0.441 54.473 54.000 0.052 0.000 0.875 82 D CB 0.207 41.038 40.800 0.052 0.000 0.966 82 D HN 0.772 nan 8.370 nan 0.000 0.512 83 E N 0.425 120.772 120.200 0.246 0.000 2.392 83 E HA 0.396 4.746 4.350 0.000 0.000 0.264 83 E C 0.547 177.379 176.600 0.387 0.000 1.024 83 E CA -0.204 56.376 56.400 0.299 0.000 0.903 83 E CB 1.084 30.903 29.700 0.198 0.000 0.963 83 E HN 0.047 nan 8.360 nan 0.000 0.432 84 G N 2.224 111.244 108.800 0.367 0.000 2.351 84 G HA2 0.028 3.988 3.960 0.000 0.000 0.279 84 G HA3 0.028 3.988 3.960 0.000 0.000 0.279 84 G C -1.660 173.304 174.900 0.107 0.000 1.297 84 G CA -0.762 44.435 45.100 0.163 0.000 0.886 84 G HN 0.579 nan 8.290 nan 0.000 0.493 85 D N -0.039 120.266 120.400 -0.158 0.000 2.193 85 D HA 0.602 5.242 4.640 0.000 0.000 0.249 85 D C -1.134 175.022 176.300 -0.240 0.000 1.034 85 D CA 0.381 54.298 54.000 -0.138 0.000 0.902 85 D CB 1.670 42.354 40.800 -0.194 0.000 1.182 85 D HN 0.228 nan 8.370 nan 0.000 0.436 86 Y N 0.792 121.005 120.300 -0.145 0.000 2.391 86 Y HA 0.339 4.889 4.550 0.000 0.000 0.341 86 Y C -0.644 175.248 175.900 -0.014 0.000 0.965 86 Y CA -0.810 57.351 58.100 0.103 0.000 1.067 86 Y CB 1.304 39.886 38.460 0.204 0.000 1.199 86 Y HN 0.228 nan 8.280 nan 0.000 0.450 87 Y N 1.607 122.215 120.300 0.514 0.000 2.446 87 Y HA 0.611 5.161 4.550 -0.000 0.000 0.345 87 Y C 0.078 176.248 175.900 0.450 0.000 0.984 87 Y CA -1.335 57.018 58.100 0.421 0.000 1.058 87 Y CB 1.552 40.177 38.460 0.275 0.000 1.220 87 Y HN 0.742 nan 8.280 nan 0.000 0.455 88 c N 1.170 119.933 118.600 0.272 0.000 2.399 88 c HA 0.967 5.537 4.570 0.000 0.000 0.348 88 c C -0.763 173.320 174.090 -0.012 0.000 1.183 88 c CA -0.715 55.450 56.329 -0.273 0.000 2.023 88 c CB 0.814 42.742 42.510 -0.970 0.000 2.361 88 c HN 0.945 nan 8.230 nan 0.000 0.521 89 Q N 1.834 121.553 119.800 -0.135 0.000 2.418 89 Q HA 0.856 5.196 4.340 0.000 0.000 0.282 89 Q C -1.061 174.815 176.000 -0.206 0.000 1.044 89 Q CA -0.338 55.296 55.803 -0.282 0.000 0.813 89 Q CB 1.710 30.109 28.738 -0.565 0.000 1.428 89 Q HN 1.631 nan 8.270 nan 0.000 0.402 90 A N 0.726 123.388 122.820 -0.264 0.000 2.524 90 A HA 0.918 5.238 4.320 0.000 0.000 0.289 90 A C -1.878 175.605 177.584 -0.167 0.000 1.248 90 A CA -0.819 51.203 52.037 -0.026 0.000 0.712 90 A CB 0.863 19.941 19.000 0.129 0.000 1.312 90 A HN 0.664 nan 8.150 nan 0.000 0.441 91 W N -1.094 120.208 121.300 0.003 0.000 2.967 91 W HA 0.694 5.354 4.660 0.000 0.000 0.342 91 W C -0.706 175.859 176.519 0.076 0.000 1.162 91 W CA 0.294 57.631 57.345 -0.013 0.000 1.085 91 W CB 1.441 30.908 29.460 0.011 0.000 1.460 91 W HN 0.780 nan 8.180 nan 0.000 0.584 92 D N -0.547 120.053 120.400 0.333 0.000 2.623 92 D HA 0.683 5.323 4.640 0.000 0.000 0.241 92 D C -1.761 174.662 176.300 0.205 0.000 1.241 92 D CA -0.586 53.579 54.000 0.275 0.000 0.788 92 D CB 1.883 42.821 40.800 0.229 0.000 1.413 92 D HN 0.499 nan 8.370 nan 0.000 0.429 93 A N 0.874 123.783 122.820 0.148 0.000 2.459 93 A HA 0.643 4.963 4.320 0.000 0.000 0.296 93 A C -0.310 177.318 177.584 0.072 0.000 1.039 93 A CA -0.369 51.729 52.037 0.101 0.000 0.698 93 A CB 1.732 20.776 19.000 0.074 0.000 1.261 93 A HN 0.366 nan 8.150 nan 0.000 0.405 94 S N 1.362 117.096 115.700 0.058 0.000 2.783 94 S HA 0.415 4.885 4.470 0.000 0.000 0.205 94 S C 1.683 176.302 174.600 0.031 0.000 0.910 94 S CA 0.496 58.722 58.200 0.043 0.000 0.861 94 S CB -0.915 62.308 63.200 0.038 0.000 0.830 94 S HN 1.618 nan 8.310 nan 0.000 0.630 95 G N 2.234 111.040 108.800 0.009 0.000 2.511 95 G HA2 -0.146 3.814 3.960 0.000 0.000 1.021 95 G HA3 -0.146 3.814 3.960 0.000 0.000 1.021 95 G C -0.134 174.774 174.900 0.014 0.000 1.034 95 G CA 0.690 45.796 45.100 0.010 0.000 1.318 95 G HN 0.472 nan 8.290 nan 0.000 0.963 96 T N 0.981 115.544 114.554 0.015 0.000 2.889 96 T HA 0.434 4.784 4.350 0.000 0.000 0.291 96 T C 0.280 175.000 174.700 0.032 0.000 0.995 96 T CA -0.145 61.968 62.100 0.022 0.000 1.092 96 T CB 1.191 70.070 68.868 0.019 0.000 0.954 96 T HN 0.350 nan 8.240 nan 0.000 0.506 97 K N 2.419 122.843 120.400 0.040 0.000 2.211 97 K HA 0.468 4.788 4.320 0.000 0.000 0.275 97 K C -1.048 175.597 176.600 0.076 0.000 1.024 97 K CA -0.744 55.573 56.287 0.049 0.000 0.887 97 K CB 0.970 33.493 32.500 0.039 0.000 1.084 97 K HN 0.248 nan 8.250 nan 0.000 0.463 98 L N 1.855 123.140 121.223 0.102 0.000 2.325 98 L HA 0.460 4.800 4.340 0.000 0.000 0.278 98 L C -0.022 176.938 176.870 0.150 0.000 1.023 98 L CA -0.262 54.687 54.840 0.181 0.000 0.811 98 L CB 1.969 44.186 42.059 0.263 0.000 1.249 98 L HN 0.558 nan 8.230 nan 0.000 0.431 99 T N 1.170 115.813 114.554 0.148 0.000 2.916 99 T HA 0.590 4.940 4.350 0.000 0.000 0.298 99 T C -0.824 173.731 174.700 -0.241 0.000 1.031 99 T CA -0.519 61.559 62.100 -0.035 0.000 0.993 99 T CB 2.027 70.860 68.868 -0.059 0.000 1.045 99 T HN 0.160 nan 8.240 nan 0.000 0.454 100 V N 4.014 123.646 119.914 -0.469 0.000 2.370 100 V HA 0.452 4.572 4.120 0.000 0.000 0.279 100 V C -0.754 174.964 176.094 -0.626 0.000 1.029 100 V CA -0.665 61.130 62.300 -0.842 0.000 0.870 100 V CB 1.015 32.305 31.823 -0.889 0.000 0.984 100 V HN 0.603 nan 8.190 nan 0.000 0.451 101 L N 5.952 126.764 121.223 -0.686 0.000 2.325 101 L HA 0.636 4.976 4.340 0.000 0.000 0.278 101 L C -0.547 175.945 176.870 -0.630 0.000 1.023 101 L CA -0.003 54.520 54.840 -0.528 0.000 0.811 101 L CB 1.399 43.149 42.059 -0.516 0.000 1.249 101 L HN 0.412 nan 8.230 nan 0.000 0.431 102 F N 0.027 119.858 119.950 -0.198 0.000 2.551 102 F HA 0.701 5.228 4.527 0.000 0.000 0.316 102 F C 0.840 176.615 175.800 -0.042 0.000 1.089 102 F CA -0.716 57.212 58.000 -0.121 0.000 0.915 102 F CB 2.145 41.050 39.000 -0.157 0.000 1.186 102 F HN 0.526 nan 8.300 nan 0.000 0.456 103 G N 0.712 109.673 108.800 0.268 0.000 2.562 103 G HA2 0.150 4.110 3.960 0.000 0.000 0.275 103 G HA3 0.150 4.110 3.960 0.000 0.000 0.275 103 G C 0.120 175.188 174.900 0.279 0.000 1.196 103 G CA -0.479 44.737 45.100 0.194 0.000 0.908 103 G HN 0.649 nan 8.290 nan 0.000 0.524 104 D N -0.123 120.389 120.400 0.187 0.000 2.350 104 D HA 0.171 4.811 4.640 0.000 0.000 0.216 104 D C 1.701 178.113 176.300 0.186 0.000 0.968 104 D CA 1.552 55.665 54.000 0.188 0.000 0.894 104 D CB 0.055 40.918 40.800 0.105 0.000 0.909 104 D HN 0.909 nan 8.370 nan 0.000 0.520 105 G N 0.526 109.364 108.800 0.063 0.000 2.548 105 G HA2 -0.140 3.820 3.960 0.000 0.000 0.208 105 G HA3 -0.140 3.820 3.960 0.000 0.000 0.208 105 G C -0.727 174.074 174.900 -0.165 0.000 1.308 105 G CA -0.431 44.428 45.100 -0.402 0.000 0.924 105 G HN 0.369 nan 8.290 nan 0.000 0.540 106 R N -1.058 119.455 120.500 0.021 0.000 2.518 106 R HA 0.634 4.974 4.340 0.000 0.000 0.287 106 R C -1.444 174.903 176.300 0.078 0.000 1.135 106 R CA -0.668 55.465 56.100 0.056 0.000 0.967 106 R CB 1.015 31.324 30.300 0.014 0.000 1.212 106 R HN 1.449 nan 8.270 nan 0.000 0.422 107 L N 3.696 125.018 121.223 0.165 0.000 2.260 107 L HA 0.575 4.915 4.340 0.000 0.000 0.289 107 L C -0.925 176.001 176.870 0.093 0.000 1.057 107 L CA 0.513 55.415 54.840 0.103 0.000 0.811 107 L CB 1.510 43.646 42.059 0.129 0.000 1.184 107 L HN 0.743 nan 8.230 nan 0.000 0.429 108 T N 4.898 119.471 114.554 0.031 0.000 2.767 108 T HA 0.463 4.813 4.350 0.000 0.000 0.284 108 T C -0.362 174.359 174.700 0.035 0.000 0.973 108 T CA -0.343 61.767 62.100 0.018 0.000 0.996 108 T CB 1.153 69.991 68.868 -0.050 0.000 0.927 108 T HN 0.345 nan 8.240 nan 0.000 0.456 109 V N 5.734 125.696 119.914 0.079 0.000 2.311 109 V HA 0.262 4.382 4.120 0.000 0.000 0.275 109 V C 0.357 176.541 176.094 0.150 0.000 1.022 109 V CA -0.782 61.573 62.300 0.092 0.000 0.830 109 V CB 0.764 32.646 31.823 0.099 0.000 1.012 109 V HN 0.797 nan 8.190 nan 0.000 0.452 110 L N 4.957 126.261 121.223 0.136 0.000 2.699 110 L HA 0.167 4.507 4.340 0.000 0.000 0.283 110 L C 1.586 178.590 176.870 0.224 0.000 1.166 110 L CA 0.318 55.298 54.840 0.233 0.000 1.043 110 L CB -0.120 42.033 42.059 0.157 0.000 1.369 110 L HN 0.789 nan 8.230 nan 0.000 0.462 111 G N 3.193 112.158 108.800 0.275 0.000 3.042 111 G HA2 0.118 4.078 3.960 0.000 0.000 0.212 111 G HA3 0.118 4.078 3.960 0.000 0.000 0.212 111 G C 0.340 175.212 174.900 -0.047 0.000 1.166 111 G CA 0.051 45.208 45.100 0.094 0.000 0.767 111 G HN 0.669 nan 8.290 nan 0.000 0.546 112 Q N -0.866 118.867 119.800 -0.110 0.000 2.687 112 Q HA 0.455 4.795 4.340 0.000 0.000 0.295 112 Q C -3.314 172.657 176.000 -0.049 0.000 0.920 112 Q CA -1.714 53.962 55.803 -0.212 0.000 0.766 112 Q CB 0.945 29.400 28.738 -0.471 0.000 1.467 112 Q HN -0.107 nan 8.270 nan 0.000 0.415 113 P HA 0.034 nan 4.420 nan 0.000 0.269 113 P C -1.061 176.359 177.300 0.200 0.000 1.215 113 P CA -0.287 62.867 63.100 0.090 0.000 0.780 113 P CB 0.520 32.247 31.700 0.045 0.000 0.898 114 K N 1.629 122.163 120.400 0.224 0.000 2.489 114 K HA 0.313 4.633 4.320 0.000 0.000 0.278 114 K C -0.806 175.939 176.600 0.242 0.000 1.000 114 K CA 0.044 56.499 56.287 0.281 0.000 1.012 114 K CB -0.072 32.546 32.500 0.197 0.000 0.903 114 K HN 0.523 nan 8.250 nan 0.000 0.485 115 A N 3.368 126.367 122.820 0.297 0.000 2.385 115 A HA 0.569 4.889 4.320 0.000 0.000 0.290 115 A C -0.788 176.855 177.584 0.098 0.000 1.094 115 A CA -0.658 51.487 52.037 0.180 0.000 0.729 115 A CB 1.393 20.489 19.000 0.161 0.000 1.194 115 A HN 0.833 nan 8.150 nan 0.000 0.442 116 A N 4.386 127.235 122.820 0.050 0.000 2.407 116 A HA 0.659 4.979 4.320 0.000 0.000 0.248 116 A C -2.087 175.455 177.584 -0.070 0.000 1.082 116 A CA -1.122 50.883 52.037 -0.053 0.000 0.785 116 A CB -0.334 18.680 19.000 0.022 0.000 1.020 116 A HN 0.621 nan 8.150 nan 0.000 0.489 117 P HA 0.135 nan 4.420 nan 0.000 0.271 117 P C -0.615 176.682 177.300 -0.004 0.000 1.216 117 P CA -0.041 63.046 63.100 -0.023 0.000 0.776 117 P CB 0.899 32.462 31.700 -0.227 0.000 0.881 118 S N 1.723 117.451 115.700 0.045 0.000 2.567 118 S HA 0.257 4.727 4.470 0.000 0.000 0.262 118 S C 0.327 174.925 174.600 -0.004 0.000 1.237 118 S CA -0.643 57.563 58.200 0.010 0.000 1.093 118 S CB 0.017 63.228 63.200 0.019 0.000 1.095 118 S HN 0.199 nan 8.310 nan 0.000 0.489 119 V N 3.139 123.026 119.914 -0.045 0.000 2.775 119 V HA 0.398 4.518 4.120 0.000 0.000 0.299 119 V C 0.513 176.545 176.094 -0.104 0.000 1.062 119 V CA 0.009 62.263 62.300 -0.077 0.000 1.063 119 V CB 1.382 33.133 31.823 -0.119 0.000 0.994 119 V HN 0.725 nan 8.190 nan 0.000 0.483 120 T N 5.363 119.839 114.554 -0.130 0.000 3.011 120 T HA 0.497 4.847 4.350 0.000 0.000 0.303 120 T C -1.024 173.507 174.700 -0.280 0.000 0.997 120 T CA -0.323 61.640 62.100 -0.229 0.000 1.007 120 T CB 1.340 70.076 68.868 -0.220 0.000 1.017 120 T HN 0.415 nan 8.240 nan 0.000 0.443 121 L N 3.737 124.755 121.223 -0.342 0.000 2.329 121 L HA 0.810 5.150 4.340 0.000 0.000 0.279 121 L C -1.774 174.893 176.870 -0.337 0.000 1.014 121 L CA -0.657 54.042 54.840 -0.235 0.000 0.814 121 L CB 0.690 42.668 42.059 -0.134 0.000 1.257 121 L HN 0.526 nan 8.230 nan 0.000 0.424 122 F N 6.142 126.093 119.950 0.001 0.000 2.482 122 F HA 0.647 5.174 4.527 0.000 0.000 0.331 122 F C -1.997 173.773 175.800 -0.049 0.000 1.115 122 F CA -1.816 56.176 58.000 -0.013 0.000 0.955 122 F CB 1.588 40.572 39.000 -0.026 0.000 1.136 122 F HN 0.424 nan 8.300 nan 0.000 0.452 123 P HA 0.222 nan 4.420 nan 0.000 0.277 123 P C -2.751 174.397 177.300 -0.253 0.000 1.271 123 P CA -1.623 61.399 63.100 -0.129 0.000 0.795 123 P CB 0.310 32.031 31.700 0.036 0.000 1.101 124 P HA 0.023 nan 4.420 nan 0.000 0.271 124 P C 0.059 177.210 177.300 -0.248 0.000 1.216 124 P CA 0.203 63.029 63.100 -0.457 0.000 0.776 124 P CB 0.282 31.547 31.700 -0.726 0.000 0.881 125 S N 0.816 116.426 115.700 -0.149 0.000 2.592 125 S HA 0.107 4.577 4.470 0.000 0.000 0.271 125 S C 1.547 176.116 174.600 -0.051 0.000 1.326 125 S CA -0.082 58.072 58.200 -0.077 0.000 1.024 125 S CB 0.328 63.484 63.200 -0.073 0.000 0.921 125 S HN 0.566 nan 8.310 nan 0.000 0.527 126 S N 0.655 116.351 115.700 -0.008 0.000 2.447 126 S HA -0.114 4.356 4.470 0.000 0.000 0.233 126 S C 1.178 175.779 174.600 0.001 0.000 1.006 126 S CA 0.856 59.066 58.200 0.016 0.000 0.957 126 S CB -0.598 62.623 63.200 0.035 0.000 0.773 126 S HN 0.766 nan 8.310 nan 0.000 0.507 127 E N 1.565 121.756 120.200 -0.014 0.000 2.107 127 E HA -0.029 4.321 4.350 0.000 0.000 0.191 127 E C 2.031 178.616 176.600 -0.025 0.000 0.982 127 E CA 1.166 57.556 56.400 -0.017 0.000 0.809 127 E CB -0.201 29.486 29.700 -0.023 0.000 0.756 127 E HN 0.832 nan 8.360 nan 0.000 0.459 128 E N 0.621 120.797 120.200 -0.040 0.000 2.107 128 E HA -0.132 4.218 4.350 0.000 0.000 0.191 128 E C 1.880 178.456 176.600 -0.041 0.000 0.982 128 E CA 0.533 56.903 56.400 -0.050 0.000 0.809 128 E CB -0.025 29.630 29.700 -0.076 0.000 0.756 128 E HN 0.209 nan 8.360 nan 0.000 0.459 129 L N 0.743 121.946 121.223 -0.034 0.000 2.079 129 L HA -0.237 4.103 4.340 0.000 0.000 0.210 129 L C 2.707 179.583 176.870 0.010 0.000 1.081 129 L CA 1.422 56.260 54.840 -0.004 0.000 0.752 129 L CB -0.447 41.633 42.059 0.035 0.000 0.896 129 L HN 0.260 nan 8.230 nan 0.000 0.433 130 Q N -0.287 119.517 119.800 0.006 0.000 2.170 130 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 130 Q C 2.040 178.041 176.000 0.001 0.000 0.976 130 Q CA 1.370 57.177 55.803 0.008 0.000 0.858 130 Q CB -0.176 28.565 28.738 0.005 0.000 0.907 130 Q HN 0.550 nan 8.270 nan 0.000 0.433 131 A N 1.054 123.869 122.820 -0.009 0.000 2.276 131 A HA -0.022 4.298 4.320 0.000 0.000 0.212 131 A C 0.481 178.058 177.584 -0.012 0.000 1.230 131 A CA 0.426 52.455 52.037 -0.014 0.000 0.844 131 A CB -0.485 18.501 19.000 -0.023 0.000 0.860 131 A HN 0.564 nan 8.150 nan 0.000 0.486 132 N N -1.112 117.586 118.700 -0.004 0.000 2.725 132 N HA -0.152 4.588 4.740 0.000 0.000 0.249 132 N C -0.543 174.962 175.510 -0.009 0.000 1.103 132 N CA 1.370 54.422 53.050 0.002 0.000 0.707 132 N CB -0.763 37.726 38.487 0.004 0.000 1.043 132 N HN 0.523 nan 8.380 nan 0.000 0.553 133 K N -0.476 119.909 120.400 -0.024 0.000 2.395 133 K HA 0.913 5.233 4.320 0.000 0.000 0.245 133 K C -0.912 175.643 176.600 -0.074 0.000 1.017 133 K CA -0.374 55.886 56.287 -0.046 0.000 0.852 133 K CB 2.011 34.478 32.500 -0.054 0.000 1.311 133 K HN 0.160 nan 8.250 nan 0.000 0.452 134 A N 0.571 123.326 122.820 -0.109 0.000 2.491 134 A HA 0.601 4.921 4.320 0.000 0.000 0.293 134 A C -1.307 176.149 177.584 -0.213 0.000 1.047 134 A CA -0.561 51.359 52.037 -0.195 0.000 0.735 134 A CB 1.397 20.275 19.000 -0.202 0.000 1.281 134 A HN 0.495 nan 8.150 nan 0.000 0.398 135 T N 3.188 117.598 114.554 -0.240 0.000 2.991 135 T HA 0.529 4.879 4.350 0.000 0.000 0.303 135 T C -0.664 173.917 174.700 -0.197 0.000 1.015 135 T CA -0.414 61.581 62.100 -0.175 0.000 1.007 135 T CB 0.941 69.776 68.868 -0.055 0.000 1.034 135 T HN 0.525 nan 8.240 nan 0.000 0.446 136 L N 3.010 124.113 121.223 -0.201 0.000 2.275 136 L HA 0.626 4.966 4.340 0.000 0.000 0.288 136 L C -0.373 176.530 176.870 0.056 0.000 1.046 136 L CA -1.102 53.683 54.840 -0.093 0.000 0.805 136 L CB 1.284 43.331 42.059 -0.020 0.000 1.193 136 L HN 0.364 nan 8.230 nan 0.000 0.426 137 V N 2.455 122.430 119.914 0.102 0.000 2.347 137 V HA 0.199 4.319 4.120 0.000 0.000 0.280 137 V C -0.094 176.053 176.094 0.087 0.000 1.021 137 V CA -0.496 61.815 62.300 0.018 0.000 0.847 137 V CB 1.772 33.623 31.823 0.047 0.000 0.990 137 V HN 0.874 nan 8.190 nan 0.000 0.444 138 c N 7.771 126.390 118.600 0.033 0.000 2.264 138 c HA 0.640 5.210 4.570 0.000 0.000 0.322 138 c C -0.097 173.957 174.090 -0.061 0.000 1.210 138 c CA -0.607 55.714 56.329 -0.014 0.000 1.539 138 c CB -0.997 41.474 42.510 -0.066 0.000 2.167 138 c HN 0.844 nan 8.230 nan 0.000 0.463 139 L N 7.121 128.328 121.223 -0.026 0.000 2.307 139 L HA 0.646 4.986 4.340 0.000 0.000 0.282 139 L C -0.270 176.612 176.870 0.020 0.000 1.051 139 L CA -0.366 54.484 54.840 0.016 0.000 0.804 139 L CB 1.212 43.318 42.059 0.077 0.000 1.197 139 L HN 0.503 nan 8.230 nan 0.000 0.431 140 I N 2.244 122.859 120.570 0.076 0.000 2.466 140 I HA 0.525 4.695 4.170 0.000 0.000 0.289 140 I C -0.293 175.984 176.117 0.268 0.000 1.026 140 I CA -0.158 61.218 61.300 0.127 0.000 1.078 140 I CB 2.057 40.107 38.000 0.084 0.000 1.249 140 I HN 0.675 nan 8.210 nan 0.000 0.429 141 S N 2.122 117.973 115.700 0.252 0.000 2.638 141 S HA 0.527 4.997 4.470 0.000 0.000 0.274 141 S C -0.838 173.855 174.600 0.155 0.000 1.157 141 S CA -0.855 57.456 58.200 0.185 0.000 0.826 141 S CB 1.940 65.184 63.200 0.074 0.000 1.139 141 S HN 0.675 nan 8.310 nan 0.000 0.474 142 D N 0.252 120.638 120.400 -0.022 0.000 2.699 142 D HA -0.119 4.521 4.640 0.000 0.000 0.239 142 D C -0.526 175.804 176.300 0.049 0.000 1.136 142 D CA 1.506 55.490 54.000 -0.027 0.000 0.668 142 D CB -1.739 39.068 40.800 0.011 0.000 1.060 142 D HN 0.584 nan 8.370 nan 0.000 0.429 143 F N -1.498 118.476 119.950 0.041 0.000 2.561 143 F HA 0.778 5.305 4.527 -0.000 0.000 0.321 143 F C -0.692 175.232 175.800 0.208 0.000 1.065 143 F CA -1.437 56.540 58.000 -0.039 0.000 0.934 143 F CB 1.651 40.470 39.000 -0.302 0.000 1.215 143 F HN -0.102 nan 8.300 nan 0.000 0.471 144 Y N 2.454 122.921 120.300 0.278 0.000 2.480 144 Y HA 0.478 5.028 4.550 0.000 0.000 0.329 144 Y C -2.919 173.225 175.900 0.407 0.000 1.127 144 Y CA -2.315 55.972 58.100 0.311 0.000 1.037 144 Y CB 2.505 41.080 38.460 0.192 0.000 1.320 144 Y HN 0.538 nan 8.280 nan 0.000 0.446 145 P HA 0.143 nan 4.420 nan 0.000 0.272 145 P C 0.006 177.202 177.300 -0.173 0.000 1.240 145 P CA -0.046 62.613 63.100 -0.735 0.000 0.791 145 P CB 0.851 32.180 31.700 -0.619 0.000 0.978 146 G N 0.192 108.636 108.800 -0.592 0.000 2.924 146 G HA2 0.401 4.361 3.960 0.000 0.000 0.273 146 G HA3 0.401 4.361 3.960 0.000 0.000 0.273 146 G C -0.065 174.803 174.900 -0.053 0.000 0.734 146 G CA 0.109 44.891 45.100 -0.530 0.000 2.065 146 G HN 0.724 nan 8.290 nan 0.000 0.580 147 A N 0.689 123.643 122.820 0.222 0.000 2.518 147 A HA 0.660 4.980 4.320 0.000 0.000 0.295 147 A C -0.490 177.087 177.584 -0.013 0.000 1.052 147 A CA -0.054 52.022 52.037 0.065 0.000 0.824 147 A CB 0.870 19.844 19.000 -0.043 0.000 1.325 147 A HN 1.621 nan 8.150 nan 0.000 0.394 148 V N -0.865 118.991 119.914 -0.098 0.000 3.165 148 V HA 1.022 5.142 4.120 0.000 0.000 0.309 148 V C -0.313 175.724 176.094 -0.096 0.000 1.267 148 V CA -0.262 61.939 62.300 -0.165 0.000 1.067 148 V CB 1.539 33.124 31.823 -0.398 0.000 1.082 148 V HN 1.749 nan 8.190 nan 0.000 0.451 149 T N -1.412 113.087 114.554 -0.092 0.000 2.916 149 T HA 0.802 5.152 4.350 0.000 0.000 0.298 149 T C -0.929 173.737 174.700 -0.057 0.000 1.031 149 T CA -0.634 61.438 62.100 -0.047 0.000 0.993 149 T CB 1.398 70.245 68.868 -0.034 0.000 1.045 149 T HN 0.999 nan 8.240 nan 0.000 0.454 150 V N 1.706 121.612 119.914 -0.013 0.000 2.547 150 V HA 0.904 5.024 4.120 0.000 0.000 0.299 150 V C 0.228 176.332 176.094 0.018 0.000 1.040 150 V CA -0.688 61.592 62.300 -0.034 0.000 0.913 150 V CB 1.356 33.210 31.823 0.051 0.000 0.992 150 V HN 1.372 nan 8.190 nan 0.000 0.449 151 A N 3.489 126.248 122.820 -0.101 0.000 2.498 151 A HA 0.924 5.244 4.320 0.000 0.000 0.298 151 A C -1.987 175.523 177.584 -0.123 0.000 1.075 151 A CA -0.559 51.484 52.037 0.011 0.000 0.714 151 A CB 1.380 20.375 19.000 -0.009 0.000 1.299 151 A HN 0.759 nan 8.150 nan 0.000 0.407 152 W N 0.500 121.819 121.300 0.032 0.000 2.962 152 W HA 0.712 5.372 4.660 -0.000 0.000 0.341 152 W C -0.182 176.363 176.519 0.044 0.000 1.155 152 W CA -0.339 57.039 57.345 0.055 0.000 1.165 152 W CB 2.101 31.613 29.460 0.086 0.000 1.435 152 W HN 0.614 nan 8.180 nan 0.000 0.546 153 K N 0.565 121.136 120.400 0.284 0.000 2.469 153 K HA 0.672 4.992 4.320 0.000 0.000 0.254 153 K C 0.144 176.739 176.600 -0.008 0.000 0.939 153 K CA -0.723 55.634 56.287 0.117 0.000 0.812 153 K CB 2.416 34.945 32.500 0.049 0.000 1.301 153 K HN 0.489 nan 8.250 nan 0.000 0.433 154 A N 1.182 123.899 122.820 -0.171 0.000 2.095 154 A HA 0.117 4.437 4.320 0.000 0.000 0.212 154 A C -0.042 177.361 177.584 -0.301 0.000 1.162 154 A CA 0.849 52.528 52.037 -0.596 0.000 0.753 154 A CB 0.283 19.031 19.000 -0.419 0.000 0.840 154 A HN 0.728 nan 8.150 nan 0.000 0.468 155 D N -1.562 118.778 120.400 -0.099 0.000 3.474 155 D HA 0.101 4.742 4.640 0.000 0.000 0.206 155 D C -0.069 176.221 176.300 -0.016 0.000 1.415 155 D CA 0.580 54.559 54.000 -0.036 0.000 1.335 155 D CB -0.385 40.412 40.800 -0.004 0.000 1.215 155 D HN 0.019 nan 8.370 nan 0.000 0.753 156 S N -0.931 114.762 115.700 -0.012 0.000 2.929 156 S HA -0.189 4.281 4.470 0.000 0.000 0.271 156 S C 0.355 174.957 174.600 0.004 0.000 1.295 156 S CA 1.422 59.620 58.200 -0.003 0.000 1.277 156 S CB -1.060 62.136 63.200 -0.005 0.000 1.557 156 S HN 0.649 nan 8.310 nan 0.000 0.666 157 S N 0.834 116.538 115.700 0.006 0.000 2.449 157 S HA 0.704 5.174 4.470 0.000 0.000 0.310 157 S C -2.635 171.986 174.600 0.034 0.000 1.096 157 S CA -1.779 56.432 58.200 0.018 0.000 1.095 157 S CB 1.766 64.978 63.200 0.019 0.000 1.007 157 S HN -0.015 nan 8.310 nan 0.000 0.474 158 P HA 0.182 nan 4.420 nan 0.000 0.269 158 P C -1.058 176.292 177.300 0.083 0.000 1.205 158 P CA -0.279 62.862 63.100 0.069 0.000 0.780 158 P CB 0.380 32.114 31.700 0.055 0.000 0.858 159 V N 2.095 122.081 119.914 0.120 0.000 2.711 159 V HA 0.293 4.413 4.120 0.000 0.000 0.304 159 V C 0.513 176.670 176.094 0.105 0.000 1.097 159 V CA -0.318 62.048 62.300 0.111 0.000 0.906 159 V CB 1.820 33.732 31.823 0.147 0.000 1.015 159 V HN 0.533 nan 8.190 nan 0.000 0.427 160 K N 2.177 122.615 120.400 0.063 0.000 2.402 160 K HA 0.605 4.925 4.320 0.000 0.000 0.204 160 K C 0.425 177.035 176.600 0.017 0.000 1.056 160 K CA 0.310 56.627 56.287 0.050 0.000 1.069 160 K CB 0.933 33.461 32.500 0.047 0.000 0.888 160 K HN 0.866 nan 8.250 nan 0.000 0.546 161 A N -0.017 122.805 122.820 0.003 0.000 2.317 161 A HA 0.588 4.908 4.320 0.000 0.000 0.327 161 A C 0.642 178.189 177.584 -0.062 0.000 1.178 161 A CA 0.023 52.050 52.037 -0.018 0.000 0.817 161 A CB 0.736 19.736 19.000 -0.001 0.000 1.189 161 A HN 0.381 nan 8.150 nan 0.000 0.489 162 G N 0.584 109.341 108.800 -0.072 0.000 2.147 162 G HA2 -0.092 3.868 3.960 0.000 0.000 0.244 162 G HA3 -0.092 3.868 3.960 0.000 0.000 0.244 162 G C -0.047 174.745 174.900 -0.179 0.000 1.005 162 G CA 0.241 45.274 45.100 -0.113 0.000 0.713 162 G HN 1.394 nan 8.290 nan 0.000 0.515 163 V N -0.262 119.562 119.914 -0.150 0.000 2.459 163 V HA 0.746 4.866 4.120 0.000 0.000 0.295 163 V C -0.007 176.067 176.094 -0.034 0.000 1.029 163 V CA -0.650 61.547 62.300 -0.171 0.000 0.874 163 V CB 1.898 33.630 31.823 -0.152 0.000 0.985 163 V HN 0.368 nan 8.190 nan 0.000 0.438 164 E N 2.095 122.315 120.200 0.032 0.000 2.241 164 E HA 0.639 4.989 4.350 0.000 0.000 0.263 164 E C -1.088 175.637 176.600 0.209 0.000 0.882 164 E CA -0.210 56.247 56.400 0.094 0.000 0.769 164 E CB 1.962 31.690 29.700 0.046 0.000 1.185 164 E HN 0.730 nan 8.360 nan 0.000 0.415 165 T N 2.799 117.457 114.554 0.173 0.000 2.848 165 T HA 0.438 4.788 4.350 0.000 0.000 0.285 165 T C -0.130 174.666 174.700 0.160 0.000 0.995 165 T CA -0.830 61.389 62.100 0.197 0.000 0.970 165 T CB 1.320 70.293 68.868 0.175 0.000 0.976 165 T HN 0.580 nan 8.240 nan 0.000 0.441 166 T N 0.777 115.439 114.554 0.180 0.000 2.732 166 T HA 0.411 4.761 4.350 0.000 0.000 0.287 166 T C 0.550 175.330 174.700 0.134 0.000 0.993 166 T CA -0.530 61.660 62.100 0.150 0.000 0.966 166 T CB 0.279 69.246 68.868 0.167 0.000 1.047 166 T HN 0.417 nan 8.240 nan 0.000 0.527 167 T N 2.722 117.350 114.554 0.123 0.000 2.874 167 T HA 0.474 4.824 4.350 0.000 0.000 0.281 167 T C -2.290 172.512 174.700 0.169 0.000 0.994 167 T CA -0.749 61.425 62.100 0.123 0.000 1.015 167 T CB 0.731 69.659 68.868 0.100 0.000 1.028 167 T HN 0.516 nan 8.240 nan 0.000 0.523 168 P HA 0.347 nan 4.420 nan 0.000 0.278 168 P C -1.153 176.322 177.300 0.291 0.000 1.238 168 P CA -0.491 62.791 63.100 0.304 0.000 0.794 168 P CB 0.688 32.580 31.700 0.320 0.000 0.955 169 S N 0.625 116.496 115.700 0.285 0.000 2.541 169 S HA 0.487 4.957 4.470 0.000 0.000 0.280 169 S C -0.717 173.877 174.600 -0.010 0.000 1.112 169 S CA -1.067 57.240 58.200 0.179 0.000 0.925 169 S CB 1.460 64.713 63.200 0.089 0.000 1.067 169 S HN 0.300 nan 8.310 nan 0.000 0.479 170 K N 1.595 121.862 120.400 -0.222 0.000 2.368 170 K HA 0.191 4.511 4.320 0.000 0.000 0.282 170 K C -0.012 176.374 176.600 -0.357 0.000 1.035 170 K CA -0.080 55.801 56.287 -0.675 0.000 0.973 170 K CB 0.432 32.605 32.500 -0.545 0.000 0.957 170 K HN 0.717 nan 8.250 nan 0.000 0.474 171 Q N 0.941 120.515 119.800 -0.376 0.000 2.171 171 Q HA 0.083 4.423 4.340 0.000 0.000 0.217 171 Q C 1.340 177.235 176.000 -0.174 0.000 0.995 171 Q CA -0.239 55.437 55.803 -0.211 0.000 0.979 171 Q CB 1.209 29.835 28.738 -0.186 0.000 1.152 171 Q HN 0.870 nan 8.270 nan 0.000 0.525 172 S N -0.288 115.344 115.700 -0.113 0.000 2.399 172 S HA -0.217 4.253 4.470 0.000 0.000 0.231 172 S C 1.105 175.649 174.600 -0.094 0.000 1.022 172 S CA 1.785 59.932 58.200 -0.088 0.000 0.983 172 S CB -0.695 62.469 63.200 -0.060 0.000 0.803 172 S HN 0.807 nan 8.310 nan 0.000 0.480 173 N N 0.820 119.458 118.700 -0.104 0.000 2.370 173 N HA 0.096 4.836 4.740 0.000 0.000 0.198 173 N C -0.139 175.294 175.510 -0.127 0.000 1.156 173 N CA 0.372 53.363 53.050 -0.098 0.000 0.839 173 N CB -0.443 37.994 38.487 -0.083 0.000 0.989 173 N HN 0.388 nan 8.380 nan 0.000 0.468 174 N N -0.812 117.787 118.700 -0.167 0.000 2.878 174 N HA -0.159 4.581 4.740 0.000 0.000 0.247 174 N C -1.085 174.291 175.510 -0.223 0.000 1.021 174 N CA 1.010 53.940 53.050 -0.201 0.000 0.873 174 N CB -0.740 37.673 38.487 -0.124 0.000 1.128 174 N HN 0.466 nan 8.380 nan 0.000 0.571 175 K N -0.505 119.756 120.400 -0.231 0.000 2.210 175 K HA 0.511 4.831 4.320 0.000 0.000 0.236 175 K C -0.562 175.787 176.600 -0.418 0.000 1.016 175 K CA -0.535 55.676 56.287 -0.126 0.000 0.913 175 K CB 0.718 33.161 32.500 -0.095 0.000 1.141 175 K HN -0.046 nan 8.250 nan 0.000 0.462 176 Y N -0.384 119.598 120.300 -0.529 0.000 2.496 176 Y HA 0.587 5.137 4.550 0.000 0.000 0.331 176 Y C 0.043 175.344 175.900 -0.997 0.000 1.140 176 Y CA -0.860 56.822 58.100 -0.697 0.000 1.166 176 Y CB 1.878 39.980 38.460 -0.596 0.000 1.249 176 Y HN 0.591 nan 8.280 nan 0.000 0.479 177 A N 0.663 123.343 122.820 -0.232 0.000 2.479 177 A HA 1.012 5.332 4.320 0.000 0.000 0.296 177 A C -1.314 176.450 177.584 0.300 0.000 1.121 177 A CA -0.179 51.899 52.037 0.069 0.000 0.743 177 A CB 1.517 20.537 19.000 0.032 0.000 1.323 177 A HN 1.165 nan 8.150 nan 0.000 0.415 178 A N -0.112 122.910 122.820 0.337 0.000 2.566 178 A HA 0.875 5.195 4.320 0.000 0.000 0.290 178 A C -0.585 177.103 177.584 0.173 0.000 1.071 178 A CA 0.175 52.368 52.037 0.260 0.000 0.658 178 A CB 0.741 19.919 19.000 0.295 0.000 1.285 178 A HN 2.359 nan 8.150 nan 0.000 0.427 179 S N -0.424 115.363 115.700 0.146 0.000 2.556 179 S HA 0.872 5.342 4.470 0.000 0.000 0.271 179 S C -0.632 174.028 174.600 0.099 0.000 1.135 179 S CA -0.201 58.040 58.200 0.070 0.000 0.858 179 S CB 1.551 64.771 63.200 0.034 0.000 1.114 179 S HN 2.025 nan 8.310 nan 0.000 0.468 180 S N 0.473 116.186 115.700 0.020 0.000 2.536 180 S HA 0.787 5.257 4.470 0.000 0.000 0.287 180 S C -2.096 172.547 174.600 0.071 0.000 1.101 180 S CA -0.533 57.799 58.200 0.219 0.000 0.950 180 S CB 0.761 64.224 63.200 0.438 0.000 1.056 180 S HN 0.627 nan 8.310 nan 0.000 0.481 181 Y N 2.215 122.591 120.300 0.126 0.000 2.425 181 Y HA 0.673 5.223 4.550 -0.000 0.000 0.344 181 Y C -0.558 175.094 175.900 -0.413 0.000 0.969 181 Y CA -0.910 57.149 58.100 -0.068 0.000 1.052 181 Y CB 1.794 40.218 38.460 -0.059 0.000 1.215 181 Y HN 0.606 nan 8.280 nan 0.000 0.451 182 L N 2.585 123.497 121.223 -0.519 0.000 2.325 182 L HA 0.684 5.024 4.340 0.000 0.000 0.281 182 L C -0.801 175.850 176.870 -0.365 0.000 1.004 182 L CA -0.188 54.215 54.840 -0.728 0.000 0.823 182 L CB 1.447 42.768 42.059 -1.230 0.000 1.236 182 L HN 0.572 nan 8.230 nan 0.000 0.415 183 S N 6.365 121.909 115.700 -0.262 0.000 2.594 183 S HA 0.733 5.203 4.470 0.000 0.000 0.322 183 S C -0.605 173.903 174.600 -0.153 0.000 1.085 183 S CA -0.627 57.466 58.200 -0.178 0.000 1.116 183 S CB 0.538 63.662 63.200 -0.126 0.000 0.979 183 S HN 0.519 nan 8.310 nan 0.000 0.465 184 L N 0.247 121.375 121.223 -0.158 0.000 2.235 184 L HA 0.885 5.225 4.340 0.000 0.000 0.260 184 L C 0.414 177.254 176.870 -0.050 0.000 1.025 184 L CA -1.026 53.759 54.840 -0.092 0.000 0.836 184 L CB 0.086 42.081 42.059 -0.107 0.000 1.395 184 L HN 0.446 nan 8.230 nan 0.000 0.443 185 T N -3.970 110.589 114.554 0.009 0.000 2.882 185 T HA 0.463 4.813 4.350 0.000 0.000 0.287 185 T C -1.969 172.779 174.700 0.079 0.000 1.014 185 T CA -1.509 60.610 62.100 0.032 0.000 1.049 185 T CB 1.101 69.997 68.868 0.047 0.000 1.001 185 T HN 0.549 nan 8.240 nan 0.000 0.525 186 P HA -0.053 nan 4.420 nan 0.000 0.219 186 P C 1.086 178.498 177.300 0.186 0.000 1.146 186 P CA 0.909 64.092 63.100 0.139 0.000 0.808 186 P CB 0.105 31.860 31.700 0.091 0.000 0.779 187 E N -0.572 119.710 120.200 0.136 0.000 2.046 187 E HA -0.142 4.208 4.350 0.000 0.000 0.190 187 E C 2.130 178.835 176.600 0.175 0.000 0.982 187 E CA 1.134 57.611 56.400 0.128 0.000 0.800 187 E CB -0.928 28.828 29.700 0.093 0.000 0.756 187 E HN 0.349 nan 8.360 nan 0.000 0.449 188 Q N -0.323 119.598 119.800 0.201 0.000 2.096 188 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 188 Q C 1.977 178.205 176.000 0.381 0.000 0.982 188 Q CA 1.300 57.277 55.803 0.289 0.000 0.850 188 Q CB -0.371 28.503 28.738 0.226 0.000 0.901 188 Q HN 0.478 nan 8.270 nan 0.000 0.422 189 W N 1.929 123.275 121.300 0.076 0.000 2.332 189 W HA -0.233 4.427 4.660 -0.000 0.000 0.321 189 W C 1.281 177.897 176.519 0.162 0.000 1.219 189 W CA 1.265 58.634 57.345 0.039 0.000 1.277 189 W CB -0.027 29.404 29.460 -0.048 0.000 1.161 189 W HN 0.009 nan 8.180 nan 0.000 0.476 190 K N 0.475 120.857 120.400 -0.030 0.000 2.515 190 K HA -0.110 4.210 4.320 0.000 0.000 0.196 190 K C 2.026 178.590 176.600 -0.060 0.000 1.038 190 K CA 1.349 57.544 56.287 -0.154 0.000 0.967 190 K CB -0.116 32.379 32.500 -0.009 0.000 0.780 190 K HN 0.135 nan 8.250 nan 0.000 0.483 191 S N -0.791 114.951 115.700 0.070 0.000 2.486 191 S HA 0.027 4.497 4.470 0.000 0.000 0.220 191 S C 0.560 175.161 174.600 0.001 0.000 1.011 191 S CA -0.154 58.083 58.200 0.063 0.000 0.921 191 S CB -0.062 63.207 63.200 0.116 0.000 0.785 191 S HN 0.185 nan 8.310 nan 0.000 0.517 192 H N 0.781 119.838 119.070 -0.023 0.000 2.530 192 H HA 0.569 5.125 4.556 -0.000 0.000 0.342 192 H C 1.129 176.389 175.328 -0.112 0.000 1.312 192 H CA -0.714 55.297 56.048 -0.062 0.000 1.376 192 H CB 0.706 30.414 29.762 -0.090 0.000 1.692 192 H HN -0.114 nan 8.280 nan 0.000 0.622 193 K N -0.060 120.352 120.400 0.021 0.000 2.078 193 K HA 0.246 4.566 4.320 0.000 0.000 0.203 193 K C -0.253 176.340 176.600 -0.012 0.000 1.043 193 K CA 0.701 56.972 56.287 -0.027 0.000 0.960 193 K CB 0.354 32.837 32.500 -0.030 0.000 0.761 193 K HN 0.383 nan 8.250 nan 0.000 0.448 194 S N -0.229 115.483 115.700 0.021 0.000 2.563 194 S HA 0.374 4.844 4.470 0.000 0.000 0.279 194 S C -1.559 173.099 174.600 0.097 0.000 1.155 194 S CA -0.800 57.452 58.200 0.086 0.000 0.928 194 S CB 0.843 64.083 63.200 0.067 0.000 1.107 194 S HN 0.076 nan 8.310 nan 0.000 0.462 195 Y N 1.318 121.727 120.300 0.181 0.000 2.376 195 Y HA 0.705 5.255 4.550 0.000 0.000 0.325 195 Y C 0.807 176.827 175.900 0.200 0.000 1.199 195 Y CA -0.170 58.068 58.100 0.230 0.000 1.206 195 Y CB 1.635 40.311 38.460 0.360 0.000 1.229 195 Y HN 0.594 nan 8.280 nan 0.000 0.480 196 S N 0.593 116.476 115.700 0.306 0.000 2.546 196 S HA 0.440 4.910 4.470 0.000 0.000 0.274 196 S C -1.624 172.914 174.600 -0.103 0.000 1.121 196 S CA -0.771 57.486 58.200 0.095 0.000 0.887 196 S CB 1.660 64.873 63.200 0.021 0.000 1.094 196 S HN 0.752 nan 8.310 nan 0.000 0.474 197 c N 2.897 121.260 118.600 -0.396 0.000 2.322 197 c HA 0.655 5.225 4.570 0.000 0.000 0.324 197 c C -0.903 172.875 174.090 -0.521 0.000 1.284 197 c CA -0.216 55.564 56.329 -0.915 0.000 1.606 197 c CB -0.218 41.600 42.510 -1.154 0.000 2.251 197 c HN 0.905 nan 8.230 nan 0.000 0.502 198 Q N 4.446 123.961 119.800 -0.476 0.000 2.327 198 Q HA 0.550 4.890 4.340 0.000 0.000 0.270 198 Q C -1.067 174.788 176.000 -0.241 0.000 1.022 198 Q CA -0.467 55.174 55.803 -0.270 0.000 0.773 198 Q CB 2.268 30.903 28.738 -0.171 0.000 1.251 198 Q HN 0.644 nan 8.270 nan 0.000 0.457 199 V N 2.686 122.480 119.914 -0.201 0.000 2.370 199 V HA 0.351 4.471 4.120 0.000 0.000 0.279 199 V C -0.082 175.939 176.094 -0.121 0.000 1.029 199 V CA -0.420 61.776 62.300 -0.173 0.000 0.870 199 V CB 1.610 33.315 31.823 -0.196 0.000 0.984 199 V HN 0.747 nan 8.190 nan 0.000 0.451 200 T N 5.008 119.503 114.554 -0.099 0.000 2.795 200 T HA 0.447 4.797 4.350 0.000 0.000 0.282 200 T C -0.557 174.121 174.700 -0.038 0.000 0.980 200 T CA -0.225 61.838 62.100 -0.062 0.000 1.012 200 T CB 0.346 69.179 68.868 -0.059 0.000 0.936 200 T HN 0.770 nan 8.240 nan 0.000 0.457 201 H N 2.797 121.789 119.070 -0.130 0.000 3.017 201 H HA 0.154 4.710 4.556 0.000 0.000 0.340 201 H C -0.489 174.794 175.328 -0.075 0.000 1.014 201 H CA -0.352 55.614 56.048 -0.136 0.000 1.341 201 H CB 0.997 30.647 29.762 -0.187 0.000 1.739 201 H HN 0.640 nan 8.280 nan 0.000 0.506 202 E N 3.634 123.487 120.200 -0.580 0.000 2.360 202 E HA -0.231 4.119 4.350 0.000 0.000 0.238 202 E C 1.075 177.573 176.600 -0.170 0.000 1.186 202 E CA 1.355 57.512 56.400 -0.404 0.000 0.719 202 E CB -1.689 27.730 29.700 -0.468 0.000 1.236 202 E HN 1.154 nan 8.360 nan 0.000 0.386 203 G N -1.229 107.496 108.800 -0.124 0.000 2.458 203 G HA2 -0.380 3.580 3.960 0.000 0.000 0.237 203 G HA3 -0.380 3.580 3.960 0.000 0.000 0.237 203 G C 0.505 175.381 174.900 -0.040 0.000 1.113 203 G CA 0.499 45.559 45.100 -0.068 0.000 0.655 203 G HN 0.467 nan 8.290 nan 0.000 0.513 204 S N 0.527 116.214 115.700 -0.021 0.000 2.580 204 S HA 0.577 5.047 4.470 0.000 0.000 0.274 204 S C 0.208 174.810 174.600 0.003 0.000 1.329 204 S CA 0.737 58.941 58.200 0.005 0.000 1.036 204 S CB 1.773 64.998 63.200 0.041 0.000 0.919 204 S HN 0.966 nan 8.310 nan 0.000 0.515 205 T N 1.765 116.311 114.554 -0.012 0.000 2.861 205 T HA 0.594 4.944 4.350 0.000 0.000 0.287 205 T C -1.074 173.602 174.700 -0.040 0.000 1.003 205 T CA -0.584 61.497 62.100 -0.032 0.000 0.977 205 T CB 0.655 69.498 68.868 -0.042 0.000 0.996 205 T HN 0.294 nan 8.240 nan 0.000 0.448 206 V N 4.905 124.782 119.914 -0.061 0.000 2.555 206 V HA 0.648 4.768 4.120 0.000 0.000 0.302 206 V C -0.053 175.982 176.094 -0.098 0.000 1.038 206 V CA -0.806 61.452 62.300 -0.069 0.000 0.887 206 V CB 1.655 33.435 31.823 -0.071 0.000 0.991 206 V HN 0.963 nan 8.190 nan 0.000 0.434 207 E N 3.626 123.772 120.200 -0.090 0.000 2.312 207 E HA 0.633 4.983 4.350 0.000 0.000 0.267 207 E C -1.466 175.071 176.600 -0.104 0.000 0.894 207 E CA -0.910 55.424 56.400 -0.110 0.000 0.773 207 E CB 2.038 31.686 29.700 -0.085 0.000 1.241 207 E HN 0.435 nan 8.360 nan 0.000 0.432 208 K N 1.395 121.718 120.400 -0.127 0.000 2.469 208 K HA 0.511 4.831 4.320 0.000 0.000 0.254 208 K C -1.361 175.195 176.600 -0.072 0.000 0.939 208 K CA -0.725 55.499 56.287 -0.105 0.000 0.812 208 K CB 2.235 34.651 32.500 -0.140 0.000 1.301 208 K HN 0.657 nan 8.250 nan 0.000 0.433 209 T N 0.318 114.859 114.554 -0.022 0.000 2.909 209 T HA 0.625 4.975 4.350 0.000 0.000 0.299 209 T C -0.728 174.027 174.700 0.091 0.000 1.073 209 T CA -0.771 61.355 62.100 0.044 0.000 0.999 209 T CB 1.806 70.698 68.868 0.040 0.000 1.098 209 T HN 0.365 nan 8.240 nan 0.000 0.477 210 V N -1.072 118.957 119.914 0.192 0.000 3.007 210 V HA 1.073 5.193 4.120 0.000 0.000 0.311 210 V C -0.670 175.624 176.094 0.334 0.000 1.120 210 V CA -1.257 61.206 62.300 0.271 0.000 0.980 210 V CB 1.410 33.442 31.823 0.348 0.000 1.033 210 V HN 1.232 nan 8.190 nan 0.000 0.429 211 A N 2.639 125.626 122.820 0.278 0.000 2.469 211 A HA 0.975 5.295 4.320 0.000 0.000 0.299 211 A C -2.625 174.939 177.584 -0.034 0.000 1.098 211 A CA -1.809 50.269 52.037 0.068 0.000 0.737 211 A CB 1.748 20.763 19.000 0.026 0.000 1.312 211 A HN 0.688 nan 8.150 nan 0.000 0.414 212 P HA 0.030 nan 4.420 nan 0.000 0.252 212 P C 0.679 177.934 177.300 -0.076 0.000 1.265 212 P CA 0.977 63.791 63.100 -0.477 0.000 0.775 212 P CB -0.340 30.888 31.700 -0.788 0.000 1.128 213 T N 0.000 114.555 114.554 0.002 0.000 3.816 213 T HA 0.000 4.350 4.350 0.000 0.000 0.228 213 T CA 0.000 62.121 62.100 0.035 0.000 1.349 213 T CB 0.000 68.887 68.868 0.032 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658