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 1rzi_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPXS LSASVGDRVT ITcRASQSIS SYLNWYQQKP GKVPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTSHTFGQ DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.800 40.800 0.001 0.000 0.688 2 I N 1.187 121.762 120.570 0.008 0.000 2.577 2 I HA 0.232 4.402 4.170 0.000 0.000 0.300 2 I C 0.075 176.194 176.117 0.004 0.000 0.990 2 I CA -0.442 60.862 61.300 0.006 0.000 1.283 2 I CB 1.213 39.215 38.000 0.002 0.000 1.411 2 I HN 0.066 nan 8.210 nan 0.000 0.515 3 Q N 5.596 125.400 119.800 0.006 0.000 2.327 3 Q HA 0.438 4.778 4.340 0.000 0.000 0.270 3 Q C -1.195 174.812 176.000 0.013 0.000 1.022 3 Q CA -0.819 54.993 55.803 0.016 0.000 0.773 3 Q CB 2.530 31.282 28.738 0.024 0.000 1.251 3 Q HN 0.443 nan 8.270 nan 0.000 0.457 4 M N 2.878 122.487 119.600 0.015 0.000 2.094 4 M HA 0.258 4.738 4.480 0.000 0.000 0.348 4 M C -0.265 176.066 176.300 0.052 0.000 1.267 4 M CA -0.179 55.127 55.300 0.010 0.000 1.125 4 M CB 0.387 32.977 32.600 -0.017 0.000 1.527 4 M HN 0.331 nan 8.290 nan 0.000 0.447 5 T N 3.207 117.796 114.554 0.057 0.000 2.795 5 T HA 0.687 5.037 4.350 0.000 0.000 0.282 5 T C -0.101 174.659 174.700 0.101 0.000 0.980 5 T CA -0.825 61.320 62.100 0.075 0.000 1.012 5 T CB 2.061 70.967 68.868 0.065 0.000 0.936 5 T HN 0.670 nan 8.240 nan 0.000 0.457 6 Q N 2.093 121.959 119.800 0.110 0.000 2.527 6 Q HA 0.443 4.783 4.340 0.000 0.000 0.280 6 Q C -0.227 175.837 176.000 0.106 0.000 0.977 6 Q CA -0.726 55.161 55.803 0.139 0.000 0.837 6 Q CB 1.469 30.326 28.738 0.199 0.000 1.454 6 Q HN 0.609 nan 8.270 nan 0.000 0.387 7 S N 1.679 117.436 115.700 0.094 0.000 4.328 7 S HA -0.221 4.249 4.470 0.000 0.000 0.521 7 S C -2.016 172.615 174.600 0.052 0.000 1.034 7 S CA 1.042 59.279 58.200 0.061 0.000 3.271 7 S CB -2.167 61.061 63.200 0.047 0.000 2.248 7 S HN 0.909 nan 8.310 nan 0.000 0.302 11 L N 3.387 124.648 121.223 0.064 0.000 2.555 11 L HA 0.539 4.879 4.340 0.000 0.000 0.264 11 L C -1.045 175.888 176.870 0.106 0.000 0.972 11 L CA -0.249 54.623 54.840 0.054 0.000 0.876 11 L CB 1.594 43.655 42.059 0.004 0.000 1.216 11 L HN 0.680 nan 8.230 nan 0.000 0.415 12 S N 3.515 119.285 115.700 0.117 0.000 2.465 12 S HA 0.798 5.268 4.470 0.000 0.000 0.279 12 S C 0.265 174.958 174.600 0.156 0.000 1.201 12 S CA -0.168 58.135 58.200 0.172 0.000 1.053 12 S CB 1.435 64.742 63.200 0.179 0.000 0.953 12 S HN 0.770 nan 8.310 nan 0.000 0.488 13 A N 3.175 126.130 122.820 0.224 0.000 2.475 13 A HA 0.938 5.258 4.320 0.000 0.000 0.281 13 A C -0.373 177.365 177.584 0.256 0.000 1.263 13 A CA -0.730 51.421 52.037 0.190 0.000 0.776 13 A CB 1.158 20.227 19.000 0.115 0.000 1.347 13 A HN 0.656 nan 8.150 nan 0.000 0.443 14 S N -1.618 114.206 115.700 0.206 0.000 2.745 14 S HA 0.650 5.120 4.470 0.000 0.000 0.306 14 S C -0.743 174.018 174.600 0.267 0.000 1.137 14 S CA -0.566 57.749 58.200 0.191 0.000 0.900 14 S CB 1.492 64.742 63.200 0.084 0.000 1.176 14 S HN 0.702 nan 8.310 nan 0.000 0.520 15 V N 1.487 121.526 119.914 0.208 0.000 2.498 15 V HA 0.567 4.687 4.120 0.000 0.000 0.279 15 V C 1.268 177.407 176.094 0.076 0.000 1.048 15 V CA 1.084 63.495 62.300 0.186 0.000 0.967 15 V CB 0.170 32.084 31.823 0.152 0.000 0.988 15 V HN 1.324 nan 8.190 nan 0.000 0.473 16 G N 3.990 112.811 108.800 0.036 0.000 2.234 16 G HA2 -0.195 3.765 3.960 0.000 0.000 0.235 16 G HA3 -0.195 3.765 3.960 0.000 0.000 0.235 16 G C 0.010 174.900 174.900 -0.016 0.000 0.997 16 G CA 0.063 45.166 45.100 0.005 0.000 0.623 16 G HN 0.676 nan 8.290 nan 0.000 0.514 17 D N -0.005 120.387 120.400 -0.012 0.000 2.352 17 D HA 0.512 5.152 4.640 0.000 0.000 0.238 17 D C 0.857 177.110 176.300 -0.078 0.000 1.286 17 D CA 0.195 54.176 54.000 -0.032 0.000 0.923 17 D CB 0.351 41.144 40.800 -0.012 0.000 1.146 17 D HN 0.402 nan 8.370 nan 0.000 0.471 18 R N 0.015 120.465 120.500 -0.083 0.000 2.534 18 R HA 0.587 4.927 4.340 0.000 0.000 0.301 18 R C -1.725 174.494 176.300 -0.134 0.000 0.961 18 R CA -0.684 55.347 56.100 -0.114 0.000 0.871 18 R CB 1.125 31.374 30.300 -0.086 0.000 1.170 18 R HN 0.164 nan 8.270 nan 0.000 0.446 19 V N 2.923 122.719 119.914 -0.196 0.000 2.588 19 V HA 0.407 4.527 4.120 0.000 0.000 0.304 19 V C -0.588 175.359 176.094 -0.245 0.000 1.042 19 V CA -0.627 61.542 62.300 -0.218 0.000 0.877 19 V CB 2.313 33.963 31.823 -0.288 0.000 0.996 19 V HN 0.789 nan 8.190 nan 0.000 0.425 20 T N 6.120 120.559 114.554 -0.192 0.000 2.912 20 T HA 0.555 4.905 4.350 0.000 0.000 0.326 20 T C -0.256 174.339 174.700 -0.174 0.000 1.080 20 T CA -0.087 61.901 62.100 -0.186 0.000 1.000 20 T CB 0.388 69.189 68.868 -0.111 0.000 1.008 20 T HN 0.387 nan 8.240 nan 0.000 0.473 21 I N 4.366 124.773 120.570 -0.272 0.000 2.312 21 I HA 0.275 4.445 4.170 0.000 0.000 0.291 21 I C 1.099 177.168 176.117 -0.081 0.000 1.031 21 I CA -0.519 60.648 61.300 -0.221 0.000 1.293 21 I CB 0.938 38.703 38.000 -0.393 0.000 1.403 21 I HN 0.559 nan 8.210 nan 0.000 0.484 22 T N 2.745 117.356 114.554 0.094 0.000 2.902 22 T HA 0.481 4.831 4.350 0.000 0.000 0.283 22 T C -0.519 174.408 174.700 0.379 0.000 1.009 22 T CA -0.765 61.490 62.100 0.258 0.000 1.051 22 T CB 1.753 70.716 68.868 0.159 0.000 0.999 22 T HN 0.699 nan 8.240 nan 0.000 0.474 23 c N 4.470 123.350 118.600 0.468 0.000 2.478 23 c HA 0.633 5.203 4.570 0.000 0.000 0.334 23 c C -0.163 174.056 174.090 0.215 0.000 1.106 23 c CA -0.726 55.785 56.329 0.303 0.000 1.363 23 c CB -0.490 42.139 42.510 0.199 0.000 1.941 23 c HN 1.074 nan 8.230 nan 0.000 0.436 24 R N 3.628 124.227 120.500 0.165 0.000 2.410 24 R HA 0.692 5.032 4.340 0.000 0.000 0.288 24 R C 0.323 176.680 176.300 0.095 0.000 1.051 24 R CA 0.009 56.199 56.100 0.149 0.000 1.021 24 R CB 1.423 31.790 30.300 0.111 0.000 1.032 24 R HN 0.871 nan 8.270 nan 0.000 0.481 25 A N 0.905 123.788 122.820 0.105 0.000 2.282 25 A HA 0.268 4.588 4.320 0.000 0.000 0.319 25 A C 0.914 178.519 177.584 0.035 0.000 1.121 25 A CA -0.563 51.500 52.037 0.043 0.000 0.836 25 A CB 0.991 20.011 19.000 0.034 0.000 1.146 25 A HN 0.860 nan 8.150 nan 0.000 0.494 26 S N -0.077 115.632 115.700 0.014 0.000 2.446 26 S HA 0.172 4.642 4.470 0.000 0.000 0.225 26 S C 0.470 175.075 174.600 0.008 0.000 1.016 26 S CA 0.654 58.863 58.200 0.015 0.000 0.943 26 S CB -0.059 63.149 63.200 0.014 0.000 0.786 26 S HN 0.682 nan 8.310 nan 0.000 0.508 27 Q N 0.787 120.583 119.800 -0.006 0.000 2.320 27 Q HA 0.464 4.805 4.340 0.000 0.000 0.272 27 Q C -1.014 174.938 176.000 -0.081 0.000 1.023 27 Q CA -0.137 55.655 55.803 -0.018 0.000 0.855 27 Q CB 2.111 30.852 28.738 0.003 0.000 1.367 27 Q HN 0.205 nan 8.270 nan 0.000 0.406 28 S N 2.443 118.085 115.700 -0.098 0.000 4.142 28 S HA -0.128 4.342 4.470 0.000 0.000 0.497 28 S C 0.588 174.804 174.600 -0.640 0.000 1.055 28 S CA 0.559 58.633 58.200 -0.210 0.000 1.165 28 S CB -0.497 62.620 63.200 -0.139 0.000 0.774 28 S HN 0.572 nan 8.310 nan 0.000 0.512 29 I N 2.912 123.184 120.570 -0.497 0.000 3.805 29 I HA 0.317 4.487 4.170 0.000 0.000 0.337 29 I C 0.931 176.872 176.117 -0.295 0.000 1.539 29 I CA -0.390 60.429 61.300 -0.801 0.000 1.176 29 I CB -0.412 37.402 38.000 -0.310 0.000 1.248 29 I HN 0.643 nan 8.210 nan 0.000 0.437 30 S N 1.706 117.260 115.700 -0.244 0.000 4.155 30 S HA -0.370 4.101 4.470 0.000 0.000 0.538 30 S C 1.377 176.163 174.600 0.309 0.000 1.284 30 S CA 2.522 60.822 58.200 0.167 0.000 3.676 30 S CB -1.189 62.303 63.200 0.488 0.000 1.966 30 S HN 0.766 nan 8.310 nan 0.000 0.455 31 S N -1.274 114.630 115.700 0.339 0.000 2.733 31 S HA 0.280 4.750 4.470 0.000 0.000 0.270 31 S C 0.093 174.759 174.600 0.110 0.000 1.062 31 S CA -0.251 58.110 58.200 0.269 0.000 1.256 31 S CB 0.303 63.526 63.200 0.040 0.000 1.187 31 S HN 0.497 nan 8.310 nan 0.000 0.666 32 Y N 2.871 123.215 120.300 0.073 0.000 2.769 32 Y HA 0.146 4.696 4.550 0.000 0.000 0.368 32 Y C 0.666 176.454 175.900 -0.187 0.000 1.130 32 Y CA 0.038 58.127 58.100 -0.020 0.000 1.435 32 Y CB -0.462 38.030 38.460 0.053 0.000 1.474 32 Y HN 0.233 nan 8.280 nan 0.000 0.464 33 L N 2.208 123.295 121.223 -0.226 0.000 2.292 33 L HA 0.383 4.723 4.340 0.000 0.000 0.284 33 L C -0.906 175.794 176.870 -0.283 0.000 1.065 33 L CA 0.046 54.580 54.840 -0.510 0.000 0.806 33 L CB 0.786 42.121 42.059 -1.206 0.000 1.175 33 L HN 0.275 nan 8.230 nan 0.000 0.431 34 N N 4.806 123.367 118.700 -0.233 0.000 2.258 34 N HA 0.317 5.057 4.740 0.000 0.000 0.299 34 N C -1.714 173.852 175.510 0.093 0.000 1.047 34 N CA -0.284 52.778 53.050 0.021 0.000 0.814 34 N CB 1.412 40.034 38.487 0.226 0.000 1.413 34 N HN 0.558 nan 8.380 nan 0.000 0.478 35 W N 1.600 123.088 121.300 0.312 0.000 2.349 35 W HA 0.407 5.067 4.660 0.000 0.000 0.309 35 W C -0.326 176.446 176.519 0.422 0.000 1.083 35 W CA -0.568 57.015 57.345 0.397 0.000 1.224 35 W CB 0.647 30.303 29.460 0.326 0.000 1.256 35 W HN 0.402 nan 8.180 nan 0.000 0.461 36 Y N 1.126 121.716 120.300 0.483 0.000 2.596 36 Y HA 0.492 5.042 4.550 0.000 0.000 0.326 36 Y C 0.211 176.267 175.900 0.260 0.000 1.167 36 Y CA -1.626 56.666 58.100 0.321 0.000 1.246 36 Y CB 1.356 39.982 38.460 0.276 0.000 1.347 36 Y HN 0.312 nan 8.280 nan 0.000 0.515 37 Q N 1.000 120.959 119.800 0.264 0.000 2.421 37 Q HA 0.491 4.831 4.340 0.000 0.000 0.280 37 Q C -1.810 174.214 176.000 0.041 0.000 1.085 37 Q CA -0.836 54.942 55.803 -0.041 0.000 0.807 37 Q CB 2.984 31.603 28.738 -0.197 0.000 1.405 37 Q HN 0.798 nan 8.270 nan 0.000 0.419 38 Q N 1.535 121.320 119.800 -0.025 0.000 2.482 38 Q HA 0.502 4.842 4.340 0.000 0.000 0.286 38 Q C -1.849 174.157 176.000 0.011 0.000 1.007 38 Q CA -0.577 55.255 55.803 0.048 0.000 0.801 38 Q CB 2.272 31.108 28.738 0.164 0.000 1.455 38 Q HN 0.575 nan 8.270 nan 0.000 0.398 39 K N 1.214 121.634 120.400 0.033 0.000 2.466 39 K HA 0.520 4.840 4.320 0.000 0.000 0.260 39 K C -2.720 173.908 176.600 0.046 0.000 1.011 39 K CA -2.100 54.211 56.287 0.039 0.000 0.871 39 K CB 1.852 34.374 32.500 0.036 0.000 1.404 39 K HN 0.387 nan 8.250 nan 0.000 0.450 40 P HA -0.068 nan 4.420 nan 0.000 0.257 40 P C 0.490 177.810 177.300 0.032 0.000 1.189 40 P CA 1.391 64.517 63.100 0.044 0.000 0.780 40 P CB 0.023 31.749 31.700 0.043 0.000 0.772 41 G N 2.682 111.500 108.800 0.030 0.000 2.396 41 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 41 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 41 G C 0.236 175.146 174.900 0.018 0.000 1.069 41 G CA -0.121 44.992 45.100 0.021 0.000 0.633 41 G HN 0.464 nan 8.290 nan 0.000 0.517 42 K N 1.289 121.701 120.400 0.021 0.000 2.185 42 K HA 0.587 4.907 4.320 0.000 0.000 0.271 42 K C 1.111 177.722 176.600 0.018 0.000 1.013 42 K CA -0.500 55.798 56.287 0.017 0.000 0.943 42 K CB 1.373 33.883 32.500 0.016 0.000 0.998 42 K HN 0.314 nan 8.250 nan 0.000 0.468 43 V N 3.459 123.381 119.914 0.014 0.000 3.083 43 V HA -0.070 4.050 4.120 0.000 0.000 0.303 43 V C -1.836 174.276 176.094 0.030 0.000 1.151 43 V CA -0.653 61.656 62.300 0.016 0.000 1.275 43 V CB -0.413 31.418 31.823 0.013 0.000 0.950 43 V HN 0.658 nan 8.190 nan 0.000 0.506 44 P HA 0.389 nan 4.420 nan 0.000 0.274 44 P C -0.881 176.483 177.300 0.106 0.000 1.237 44 P CA -0.489 62.668 63.100 0.095 0.000 0.793 44 P CB 0.592 32.349 31.700 0.096 0.000 0.977 45 K N 1.464 121.938 120.400 0.123 0.000 2.427 45 K HA 0.472 4.792 4.320 0.000 0.000 0.252 45 K C -1.465 175.099 176.600 -0.059 0.000 0.931 45 K CA -0.943 55.358 56.287 0.023 0.000 0.793 45 K CB 1.135 33.624 32.500 -0.018 0.000 1.211 45 K HN 0.246 nan 8.250 nan 0.000 0.426 46 L N 6.429 127.501 121.223 -0.252 0.000 2.283 46 L HA 0.231 4.571 4.340 0.000 0.000 0.287 46 L C -0.067 176.662 176.870 -0.235 0.000 1.073 46 L CA 0.221 54.751 54.840 -0.518 0.000 0.822 46 L CB 0.453 42.165 42.059 -0.578 0.000 1.186 46 L HN 0.811 nan 8.230 nan 0.000 0.436 47 L N 5.404 126.572 121.223 -0.091 0.000 2.470 47 L HA 0.335 4.675 4.340 0.000 0.000 0.219 47 L C 0.231 177.148 176.870 0.077 0.000 1.071 47 L CA 0.352 55.178 54.840 -0.023 0.000 0.850 47 L CB 0.167 42.251 42.059 0.042 0.000 1.040 47 L HN 0.492 nan 8.230 nan 0.000 0.475 48 I N -0.553 120.128 120.570 0.185 0.000 2.692 48 I HA 0.231 4.401 4.170 0.000 0.000 0.293 48 I C -1.285 175.034 176.117 0.337 0.000 1.200 48 I CA -0.751 60.740 61.300 0.320 0.000 1.036 48 I CB 2.588 40.865 38.000 0.462 0.000 1.258 48 I HN -0.041 nan 8.210 nan 0.000 0.421 49 Y N 3.568 123.900 120.300 0.053 0.000 2.605 49 Y HA 0.780 5.330 4.550 0.000 0.000 0.343 49 Y C 0.372 176.284 175.900 0.019 0.000 1.036 49 Y CA -1.242 56.864 58.100 0.010 0.000 1.065 49 Y CB 1.833 40.276 38.460 -0.028 0.000 1.288 49 Y HN 0.739 nan 8.280 nan 0.000 0.481 50 A N 0.997 123.725 122.820 -0.152 0.000 2.578 50 A HA 0.062 4.382 4.320 0.000 0.000 0.298 50 A C 1.276 178.799 177.584 -0.102 0.000 1.472 50 A CA 1.168 53.038 52.037 -0.280 0.000 0.734 50 A CB -2.252 16.401 19.000 -0.578 0.000 1.091 50 A HN 2.816 nan 8.150 nan 0.000 0.426 51 A N -0.577 122.265 122.820 0.037 0.000 5.110 51 A HA -0.286 4.034 4.320 0.000 0.000 0.349 51 A C 2.587 180.297 177.584 0.211 0.000 1.690 51 A CA 3.385 55.553 52.037 0.218 0.000 0.696 51 A CB -2.135 17.038 19.000 0.287 0.000 1.479 51 A HN 2.440 nan 8.150 nan 0.000 0.403 52 S N -0.372 115.410 115.700 0.136 0.000 2.607 52 S HA 0.331 4.801 4.470 0.000 0.000 0.224 52 S C 0.865 175.500 174.600 0.058 0.000 0.969 52 S CA 1.282 59.550 58.200 0.112 0.000 0.927 52 S CB -0.336 62.904 63.200 0.067 0.000 0.772 52 S HN 1.696 nan 8.310 nan 0.000 0.533 53 S N 2.075 117.758 115.700 -0.028 0.000 3.072 53 S HA 0.353 4.823 4.470 0.000 0.000 0.306 53 S C 0.139 174.789 174.600 0.083 0.000 1.207 53 S CA -0.781 57.355 58.200 -0.106 0.000 1.008 53 S CB -0.895 62.031 63.200 -0.457 0.000 1.390 53 S HN 0.589 nan 8.310 nan 0.000 0.523 54 L N 3.646 124.957 121.223 0.146 0.000 2.477 54 L HA 0.119 4.459 4.340 0.000 0.000 0.289 54 L C 0.144 177.174 176.870 0.266 0.000 1.279 54 L CA 0.470 55.423 54.840 0.189 0.000 0.825 54 L CB 0.495 42.623 42.059 0.115 0.000 1.085 54 L HN 0.626 nan 8.230 nan 0.000 0.548 55 Q N 1.459 121.340 119.800 0.135 0.000 2.394 55 Q HA 0.336 4.676 4.340 0.000 0.000 0.273 55 Q C -0.790 175.195 176.000 -0.025 0.000 1.089 55 Q CA -0.399 55.422 55.803 0.030 0.000 0.812 55 Q CB 1.936 30.612 28.738 -0.104 0.000 1.353 55 Q HN 0.667 nan 8.270 nan 0.000 0.438 56 S N 2.037 117.711 115.700 -0.044 0.000 2.552 56 S HA 0.411 4.881 4.470 0.000 0.000 0.289 56 S C 0.634 175.194 174.600 -0.067 0.000 1.304 56 S CA 1.211 59.385 58.200 -0.044 0.000 1.063 56 S CB -0.423 62.752 63.200 -0.041 0.000 0.848 56 S HN 1.559 nan 8.310 nan 0.000 0.499 57 G N 2.504 111.269 108.800 -0.058 0.000 2.171 57 G HA2 -0.159 3.801 3.960 0.000 0.000 0.238 57 G HA3 -0.159 3.801 3.960 0.000 0.000 0.238 57 G C -0.263 174.574 174.900 -0.105 0.000 1.039 57 G CA 0.005 45.063 45.100 -0.069 0.000 0.759 57 G HN 1.087 nan 8.290 nan 0.000 0.501 58 V N 0.261 120.107 119.914 -0.113 0.000 2.604 58 V HA 0.580 4.700 4.120 0.000 0.000 0.305 58 V C -1.303 174.701 176.094 -0.149 0.000 1.043 58 V CA -1.572 60.607 62.300 -0.202 0.000 0.888 58 V CB 1.940 33.625 31.823 -0.230 0.000 0.995 58 V HN 0.196 nan 8.190 nan 0.000 0.429 59 P HA 0.128 nan 4.420 nan 0.000 0.271 59 P C 0.485 177.843 177.300 0.097 0.000 1.244 59 P CA -0.183 62.919 63.100 0.003 0.000 0.793 59 P CB 0.432 32.201 31.700 0.114 0.000 0.984 60 S N -0.460 115.317 115.700 0.129 0.000 2.614 60 S HA 0.063 4.533 4.470 0.000 0.000 0.230 60 S C 1.028 175.723 174.600 0.157 0.000 0.952 60 S CA -0.398 57.878 58.200 0.127 0.000 0.949 60 S CB -0.526 62.717 63.200 0.070 0.000 0.786 60 S HN 0.398 nan 8.310 nan 0.000 0.478 61 R N -0.674 119.983 120.500 0.262 0.000 2.210 61 R HA 0.295 4.635 4.340 0.000 0.000 0.203 61 R C -0.041 176.265 176.300 0.010 0.000 1.010 61 R CA 0.051 56.212 56.100 0.103 0.000 1.008 61 R CB -0.387 29.931 30.300 0.030 0.000 0.923 61 R HN 0.365 nan 8.270 nan 0.000 0.469 62 F N 1.989 121.920 119.950 -0.032 0.000 2.234 62 F HA 0.391 4.918 4.527 0.000 0.000 0.292 62 F C 0.825 176.603 175.800 -0.037 0.000 1.187 62 F CA -0.453 57.518 58.000 -0.047 0.000 1.128 62 F CB 0.451 39.447 39.000 -0.006 0.000 1.507 62 F HN 0.133 nan 8.300 nan 0.000 0.512 63 S N -1.333 114.467 115.700 0.166 0.000 2.931 63 S HA 0.459 4.929 4.470 0.000 0.000 0.276 63 S C -1.132 173.509 174.600 0.068 0.000 0.709 63 S CA -0.781 57.480 58.200 0.101 0.000 0.744 63 S CB -0.449 62.781 63.200 0.050 0.000 0.942 63 S HN 1.282 nan 8.310 nan 0.000 0.570 64 G N 1.157 110.042 108.800 0.142 0.000 2.448 64 G HA2 0.856 4.816 3.960 0.000 0.000 0.324 64 G HA3 0.856 4.816 3.960 0.000 0.000 0.324 64 G C -0.283 174.733 174.900 0.193 0.000 1.203 64 G CA -0.185 45.050 45.100 0.226 0.000 0.954 64 G HN 1.948 nan 8.290 nan 0.000 0.480 65 S N -0.246 115.580 115.700 0.211 0.000 2.720 65 S HA 0.963 5.433 4.470 0.000 0.000 0.287 65 S C 0.188 174.853 174.600 0.108 0.000 1.168 65 S CA 0.129 58.402 58.200 0.121 0.000 0.832 65 S CB 1.610 64.842 63.200 0.054 0.000 1.166 65 S HN 2.617 nan 8.310 nan 0.000 0.493 66 G N -0.093 108.684 108.800 -0.039 0.000 2.566 66 G HA2 0.437 4.397 3.960 0.000 0.000 0.599 66 G HA3 0.437 4.397 3.960 0.000 0.000 0.599 66 G C -0.450 174.180 174.900 -0.450 0.000 1.292 66 G CA 0.157 45.096 45.100 -0.268 0.000 0.922 66 G HN 2.657 nan 8.290 nan 0.000 0.514 67 S N -2.320 112.798 115.700 -0.969 0.000 2.751 67 S HA 0.673 5.143 4.470 0.000 0.000 0.289 67 S C 1.081 175.312 174.600 -0.614 0.000 0.965 67 S CA 0.677 58.432 58.200 -0.742 0.000 0.855 67 S CB 0.972 64.043 63.200 -0.214 0.000 1.068 67 S HN 3.245 nan 8.310 nan 0.000 0.462 68 G N 1.712 110.405 108.800 -0.179 0.000 4.526 68 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 68 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 68 G C 0.833 175.774 174.900 0.069 0.000 1.428 68 G CA 1.559 46.624 45.100 -0.058 0.000 0.928 68 G HN 2.375 nan 8.290 nan 0.000 0.639 69 T N -3.593 110.951 114.554 -0.017 0.000 3.220 69 T HA 0.270 4.620 4.350 0.000 0.000 0.262 69 T C -0.294 174.508 174.700 0.171 0.000 0.843 69 T CA 0.988 63.190 62.100 0.169 0.000 0.838 69 T CB 0.535 69.433 68.868 0.050 0.000 1.262 69 T HN 0.406 nan 8.240 nan 0.000 0.613 70 D N 2.140 122.483 120.400 -0.095 0.000 2.514 70 D HA 0.484 5.124 4.640 0.000 0.000 0.267 70 D C -0.886 175.341 176.300 -0.121 0.000 1.165 70 D CA -0.453 53.530 54.000 -0.029 0.000 0.958 70 D CB -0.112 40.656 40.800 -0.053 0.000 0.992 70 D HN 0.295 nan 8.370 nan 0.000 0.506 71 F N 0.406 120.410 119.950 0.091 0.000 2.370 71 F HA 0.494 5.021 4.527 0.000 0.000 0.324 71 F C 1.314 177.303 175.800 0.316 0.000 1.116 71 F CA -0.279 57.825 58.000 0.173 0.000 1.123 71 F CB 1.300 40.371 39.000 0.118 0.000 1.238 71 F HN -0.201 nan 8.300 nan 0.000 0.536 72 T N 2.490 117.371 114.554 0.544 0.000 3.032 72 T HA 0.454 4.804 4.350 0.000 0.000 0.312 72 T C -1.704 173.111 174.700 0.193 0.000 1.078 72 T CA -0.497 61.813 62.100 0.350 0.000 1.028 72 T CB 1.182 70.126 68.868 0.127 0.000 1.091 72 T HN 0.493 nan 8.240 nan 0.000 0.457 73 L N 4.194 125.213 121.223 -0.340 0.000 2.295 73 L HA 0.670 5.010 4.340 0.000 0.000 0.281 73 L C -0.150 176.415 176.870 -0.508 0.000 1.018 73 L CA 0.175 54.564 54.840 -0.752 0.000 0.841 73 L CB 1.112 42.015 42.059 -1.927 0.000 1.218 73 L HN 0.564 nan 8.230 nan 0.000 0.424 74 T N 5.481 119.853 114.554 -0.304 0.000 2.943 74 T HA 0.609 4.959 4.350 0.000 0.000 0.284 74 T C -0.284 174.212 174.700 -0.340 0.000 1.015 74 T CA -0.322 61.608 62.100 -0.284 0.000 1.042 74 T CB 1.292 70.060 68.868 -0.167 0.000 1.055 74 T HN 0.382 nan 8.240 nan 0.000 0.500 75 I N 2.636 122.980 120.570 -0.377 0.000 2.493 75 I HA 0.135 4.305 4.170 0.000 0.000 0.279 75 I C 1.648 177.586 176.117 -0.298 0.000 1.045 75 I CA -0.421 60.605 61.300 -0.457 0.000 1.106 75 I CB 1.788 39.385 38.000 -0.671 0.000 1.216 75 I HN 0.848 nan 8.210 nan 0.000 0.459 76 S N 3.983 119.558 115.700 -0.208 0.000 2.406 76 S HA -0.236 4.234 4.470 0.000 0.000 0.242 76 S C 1.027 175.557 174.600 -0.117 0.000 1.079 76 S CA 1.960 60.084 58.200 -0.126 0.000 1.133 76 S CB -0.127 63.029 63.200 -0.074 0.000 1.005 76 S HN 0.656 nan 8.310 nan 0.000 0.443 77 S N -0.072 115.549 115.700 -0.132 0.000 2.777 77 S HA 0.435 4.905 4.470 0.000 0.000 0.140 77 S C -0.653 173.882 174.600 -0.108 0.000 1.233 77 S CA -0.772 57.369 58.200 -0.099 0.000 1.157 77 S CB -0.715 62.455 63.200 -0.051 0.000 1.600 77 S HN 0.430 nan 8.310 nan 0.000 0.432 78 L N 3.137 124.250 121.223 -0.183 0.000 3.127 78 L HA -0.100 4.240 4.340 0.000 0.000 0.373 78 L C 0.457 177.279 176.870 -0.081 0.000 1.223 78 L CA 1.608 56.309 54.840 -0.231 0.000 0.806 78 L CB 0.227 42.077 42.059 -0.349 0.000 1.070 78 L HN 0.575 nan 8.230 nan 0.000 0.630 79 Q N 4.815 124.581 119.800 -0.056 0.000 2.377 79 Q HA 0.361 4.701 4.340 0.000 0.000 0.271 79 Q C -1.767 174.357 176.000 0.206 0.000 1.077 79 Q CA -2.051 53.800 55.803 0.079 0.000 0.820 79 Q CB 0.966 29.753 28.738 0.082 0.000 1.347 79 Q HN 0.271 nan 8.270 nan 0.000 0.444 80 P HA -0.247 nan 4.420 nan 0.000 0.218 80 P C 0.850 178.363 177.300 0.356 0.000 1.147 80 P CA 1.618 64.920 63.100 0.337 0.000 0.827 80 P CB 0.392 32.174 31.700 0.137 0.000 0.778 81 E N -1.793 118.545 120.200 0.231 0.000 2.474 81 E HA -0.032 4.318 4.350 0.000 0.000 0.195 81 E C 0.476 177.191 176.600 0.192 0.000 1.039 81 E CA 0.497 57.012 56.400 0.191 0.000 0.881 81 E CB -0.492 29.285 29.700 0.127 0.000 0.970 81 E HN 0.232 nan 8.360 nan 0.000 0.486 82 D N 0.556 121.041 120.400 0.141 0.000 2.349 82 D HA 0.052 4.692 4.640 0.000 0.000 0.215 82 D C -0.321 175.980 176.300 0.002 0.000 1.016 82 D CA 0.123 54.161 54.000 0.065 0.000 0.870 82 D CB -0.201 40.513 40.800 -0.145 0.000 0.917 82 D HN 0.134 nan 8.370 nan 0.000 0.524 83 F N 1.322 121.352 119.950 0.133 0.000 2.466 83 F HA 0.425 4.952 4.527 0.000 0.000 0.363 83 F C 0.877 176.749 175.800 0.120 0.000 1.109 83 F CA -0.195 57.883 58.000 0.129 0.000 1.161 83 F CB 0.501 39.545 39.000 0.074 0.000 1.117 83 F HN -0.174 nan 8.300 nan 0.000 0.539 84 A N 1.658 124.641 122.820 0.272 0.000 2.489 84 A HA 0.508 4.828 4.320 0.000 0.000 0.293 84 A C -0.537 177.102 177.584 0.092 0.000 1.004 84 A CA -1.022 51.092 52.037 0.128 0.000 0.626 84 A CB 0.071 19.080 19.000 0.015 0.000 1.345 84 A HN 0.339 nan 8.150 nan 0.000 0.447 85 T N 0.845 115.405 114.554 0.010 0.000 2.932 85 T HA 0.452 4.802 4.350 0.000 0.000 0.312 85 T C -1.119 173.499 174.700 -0.136 0.000 1.071 85 T CA 1.312 63.389 62.100 -0.038 0.000 1.128 85 T CB -0.254 68.532 68.868 -0.136 0.000 0.984 85 T HN 0.378 nan 8.240 nan 0.000 0.549 86 Y N 1.447 121.681 120.300 -0.110 0.000 2.327 86 Y HA 0.398 4.948 4.550 0.000 0.000 0.325 86 Y C -0.474 175.475 175.900 0.082 0.000 0.999 86 Y CA -1.016 57.122 58.100 0.063 0.000 1.195 86 Y CB 0.781 39.285 38.460 0.072 0.000 1.132 86 Y HN 0.591 nan 8.280 nan 0.000 0.455 87 Y N 1.875 122.416 120.300 0.401 0.000 2.374 87 Y HA 0.580 5.130 4.550 0.000 0.000 0.322 87 Y C 0.699 176.867 175.900 0.448 0.000 1.275 87 Y CA -0.747 57.551 58.100 0.331 0.000 1.307 87 Y CB 1.128 39.649 38.460 0.103 0.000 1.282 87 Y HN 0.666 nan 8.280 nan 0.000 0.509 88 c N 0.652 119.492 118.600 0.400 0.000 2.889 88 c HA 0.871 5.441 4.570 0.000 0.000 0.307 88 c C -1.108 172.961 174.090 -0.036 0.000 1.251 88 c CA -0.712 55.595 56.329 -0.036 0.000 1.593 88 c CB 1.423 43.634 42.510 -0.498 0.000 2.104 88 c HN 0.940 nan 8.230 nan 0.000 0.476 89 Q N 1.710 121.374 119.800 -0.226 0.000 2.438 89 Q HA 0.379 4.719 4.340 0.000 0.000 0.272 89 Q C -1.962 173.852 176.000 -0.310 0.000 0.994 89 Q CA -0.185 55.462 55.803 -0.259 0.000 0.887 89 Q CB 1.840 30.361 28.738 -0.362 0.000 1.432 89 Q HN 0.939 nan 8.270 nan 0.000 0.392 90 Q N 2.370 122.004 119.800 -0.277 0.000 2.360 90 Q HA 0.242 4.582 4.340 0.000 0.000 0.254 90 Q C -1.275 174.612 176.000 -0.189 0.000 0.975 90 Q CA 0.095 55.767 55.803 -0.218 0.000 0.912 90 Q CB 1.566 30.213 28.738 -0.152 0.000 1.212 90 Q HN 0.626 nan 8.270 nan 0.000 0.452 91 S N 4.429 120.022 115.700 -0.179 0.000 2.577 91 S HA 0.181 4.651 4.470 0.000 0.000 0.239 91 S C -0.215 174.280 174.600 -0.174 0.000 1.236 91 S CA -0.403 57.584 58.200 -0.355 0.000 1.233 91 S CB -0.293 62.745 63.200 -0.269 0.000 0.908 91 S HN 0.693 nan 8.310 nan 0.000 0.493 92 Y N 0.920 121.070 120.300 -0.251 0.000 2.581 92 Y HA 0.457 5.007 4.550 0.000 0.000 0.271 92 Y C 1.106 176.866 175.900 -0.234 0.000 1.100 92 Y CA 0.165 58.039 58.100 -0.375 0.000 1.281 92 Y CB 0.219 38.567 38.460 -0.187 0.000 1.237 92 Y HN 0.425 nan 8.280 nan 0.000 0.514 93 S N -0.316 115.399 115.700 0.026 0.000 2.672 93 S HA 0.170 4.640 4.470 0.000 0.000 0.276 93 S C 0.952 175.520 174.600 -0.053 0.000 1.207 93 S CA 0.009 58.196 58.200 -0.021 0.000 1.002 93 S CB 0.983 64.201 63.200 0.032 0.000 0.998 93 S HN 0.380 nan 8.310 nan 0.000 0.542 94 T N 0.626 115.122 114.554 -0.095 0.000 3.496 94 T HA 0.194 4.545 4.350 0.000 0.000 0.253 94 T C 0.261 174.864 174.700 -0.161 0.000 1.134 94 T CA 0.220 62.243 62.100 -0.127 0.000 0.993 94 T CB -1.201 67.605 68.868 -0.103 0.000 1.018 94 T HN 0.823 nan 8.240 nan 0.000 0.571 95 S N -0.187 115.421 115.700 -0.154 0.000 2.333 95 S HA 0.224 4.694 4.470 0.000 0.000 0.208 95 S C -0.625 173.914 174.600 -0.102 0.000 0.911 95 S CA -1.075 57.016 58.200 -0.181 0.000 1.075 95 S CB -0.666 62.472 63.200 -0.104 0.000 1.293 95 S HN 0.601 nan 8.310 nan 0.000 0.396 96 H N 1.842 120.823 119.070 -0.149 0.000 2.998 96 H HA 0.379 4.935 4.556 0.000 0.000 0.353 96 H C 0.359 175.511 175.328 -0.293 0.000 1.099 96 H CA 0.421 56.332 56.048 -0.229 0.000 1.393 96 H CB 0.559 30.155 29.762 -0.277 0.000 1.343 96 H HN 0.587 nan 8.280 nan 0.000 0.609 97 T N 2.014 116.430 114.554 -0.229 0.000 2.916 97 T HA 0.330 4.680 4.350 0.000 0.000 0.305 97 T C -0.710 173.760 174.700 -0.383 0.000 1.119 97 T CA -0.709 61.243 62.100 -0.247 0.000 1.008 97 T CB 1.145 69.960 68.868 -0.089 0.000 1.129 97 T HN 0.275 nan 8.240 nan 0.000 0.480 98 F N 0.324 120.239 119.950 -0.059 0.000 2.590 98 F HA 0.817 5.344 4.527 0.000 0.000 0.379 98 F C 1.281 177.086 175.800 0.008 0.000 1.154 98 F CA -0.571 57.389 58.000 -0.067 0.000 1.136 98 F CB 0.718 39.658 39.000 -0.100 0.000 1.601 98 F HN 0.679 nan 8.300 nan 0.000 0.504 99 G N -1.103 107.927 108.800 0.383 0.000 2.569 99 G HA2 0.433 4.393 3.960 0.000 0.000 0.300 99 G HA3 0.433 4.393 3.960 0.000 0.000 0.300 99 G C -0.672 174.438 174.900 0.349 0.000 1.269 99 G CA -0.700 44.563 45.100 0.271 0.000 0.959 99 G HN 0.615 nan 8.290 nan 0.000 0.478 100 Q N -0.092 119.839 119.800 0.219 0.000 2.515 100 Q HA 0.350 4.690 4.340 0.000 0.000 0.212 100 Q C 1.073 177.104 176.000 0.051 0.000 0.970 100 Q CA 0.369 56.290 55.803 0.197 0.000 0.941 100 Q CB -0.053 28.754 28.738 0.115 0.000 0.998 100 Q HN 1.545 nan 8.270 nan 0.000 0.518 101 G N 0.034 108.789 108.800 -0.075 0.000 2.787 101 G HA2 -0.176 3.784 3.960 0.000 0.000 0.685 101 G HA3 -0.176 3.784 3.960 0.000 0.000 0.685 101 G C -0.700 174.094 174.900 -0.176 0.000 1.437 101 G CA -0.284 44.519 45.100 -0.495 0.000 0.872 101 G HN 0.191 nan 8.290 nan 0.000 0.566 102 T N 1.484 115.986 114.554 -0.087 0.000 2.890 102 T HA 0.485 4.835 4.350 0.000 0.000 0.295 102 T C 0.234 174.969 174.700 0.059 0.000 0.993 102 T CA -0.577 61.532 62.100 0.014 0.000 0.979 102 T CB 1.545 70.441 68.868 0.047 0.000 0.967 102 T HN 0.742 nan 8.240 nan 0.000 0.441 103 K N 4.061 124.494 120.400 0.054 0.000 2.312 103 K HA 0.247 4.567 4.320 0.000 0.000 0.287 103 K C -0.451 176.242 176.600 0.156 0.000 1.062 103 K CA -0.718 55.633 56.287 0.107 0.000 0.934 103 K CB 0.394 32.950 32.500 0.092 0.000 1.027 103 K HN 0.313 nan 8.250 nan 0.000 0.478 104 L N 5.821 127.178 121.223 0.223 0.000 2.342 104 L HA 0.144 4.484 4.340 0.000 0.000 0.285 104 L C 0.078 177.213 176.870 0.442 0.000 1.095 104 L CA 0.295 55.277 54.840 0.236 0.000 0.843 104 L CB 0.275 42.420 42.059 0.143 0.000 1.201 104 L HN 0.797 nan 8.230 nan 0.000 0.445 105 E N 4.118 124.554 120.200 0.393 0.000 2.232 105 E HA 0.508 4.858 4.350 0.000 0.000 0.265 105 E C -0.698 176.066 176.600 0.272 0.000 1.001 105 E CA -0.757 55.848 56.400 0.341 0.000 0.870 105 E CB 1.390 31.254 29.700 0.272 0.000 1.175 105 E HN 0.441 nan 8.360 nan 0.000 0.407 106 I N 1.916 122.413 120.570 -0.122 0.000 2.281 106 I HA 0.126 4.296 4.170 0.000 0.000 0.293 106 I C 0.304 176.325 176.117 -0.160 0.000 1.085 106 I CA -0.512 60.557 61.300 -0.385 0.000 1.257 106 I CB 0.453 38.048 38.000 -0.674 0.000 1.430 106 I HN 0.490 nan 8.210 nan 0.000 0.489 107 K N 8.485 128.885 120.400 0.001 0.000 2.245 107 K HA 0.122 4.442 4.320 0.000 0.000 0.281 107 K C -0.049 176.501 176.600 -0.084 0.000 1.079 107 K CA -0.166 56.157 56.287 0.060 0.000 1.000 107 K CB 0.192 32.763 32.500 0.118 0.000 1.038 107 K HN 0.645 nan 8.250 nan 0.000 0.430 108 R N 0.923 121.243 120.500 -0.300 0.000 2.902 108 R HA 0.336 4.676 4.340 0.000 0.000 0.258 108 R C -0.471 175.770 176.300 -0.099 0.000 1.071 108 R CA -0.942 54.986 56.100 -0.286 0.000 1.024 108 R CB 0.387 30.413 30.300 -0.456 0.000 1.184 108 R HN 0.368 nan 8.270 nan 0.000 0.492 109 T N -0.992 113.547 114.554 -0.025 0.000 2.940 109 T HA 0.152 4.502 4.350 0.000 0.000 0.309 109 T C 0.625 175.446 174.700 0.202 0.000 1.056 109 T CA -0.797 61.355 62.100 0.087 0.000 1.137 109 T CB 0.625 69.522 68.868 0.048 0.000 0.976 109 T HN 0.319 nan 8.240 nan 0.000 0.547 110 V N 2.338 122.401 119.914 0.249 0.000 2.694 110 V HA 0.429 4.549 4.120 0.000 0.000 0.306 110 V C 0.822 177.070 176.094 0.257 0.000 1.054 110 V CA 0.180 62.661 62.300 0.303 0.000 1.161 110 V CB -0.149 31.781 31.823 0.178 0.000 0.916 110 V HN 1.252 nan 8.190 nan 0.000 0.490 111 A N 4.522 127.547 122.820 0.342 0.000 2.411 111 A HA 0.798 5.119 4.320 0.000 0.000 0.285 111 A C 0.052 177.832 177.584 0.326 0.000 1.129 111 A CA -0.154 52.046 52.037 0.271 0.000 0.736 111 A CB 0.972 20.108 19.000 0.228 0.000 1.186 111 A HN 1.328 nan 8.150 nan 0.000 0.445 112 A N 4.633 127.609 122.820 0.260 0.000 2.445 112 A HA 0.691 5.011 4.320 0.000 0.000 0.242 112 A C -1.733 175.941 177.584 0.149 0.000 1.075 112 A CA -0.869 51.318 52.037 0.249 0.000 0.777 112 A CB -0.234 18.873 19.000 0.177 0.000 1.013 112 A HN 0.638 nan 8.150 nan 0.000 0.493 113 P HA 0.380 nan 4.420 nan 0.000 0.312 113 P C -0.692 176.651 177.300 0.072 0.000 1.308 113 P CA -0.355 62.810 63.100 0.109 0.000 0.743 113 P CB 0.818 32.556 31.700 0.063 0.000 1.364 114 S N -1.365 114.400 115.700 0.108 0.000 2.672 114 S HA 0.499 4.969 4.470 0.000 0.000 0.291 114 S C -0.384 174.226 174.600 0.016 0.000 1.145 114 S CA -0.725 57.488 58.200 0.022 0.000 1.013 114 S CB 0.623 63.881 63.200 0.098 0.000 1.017 114 S HN 0.196 nan 8.310 nan 0.000 0.487 115 V N 2.846 122.647 119.914 -0.188 0.000 2.617 115 V HA 0.676 4.796 4.120 0.000 0.000 0.298 115 V C -0.902 174.910 176.094 -0.469 0.000 1.048 115 V CA -0.586 61.629 62.300 -0.140 0.000 0.964 115 V CB 0.605 32.348 31.823 -0.133 0.000 1.004 115 V HN 0.846 nan 8.190 nan 0.000 0.466 116 F N 2.679 122.549 119.950 -0.135 0.000 2.565 116 F HA 0.647 5.174 4.527 0.000 0.000 0.313 116 F C -0.200 175.348 175.800 -0.420 0.000 1.091 116 F CA -0.700 57.128 58.000 -0.287 0.000 0.915 116 F CB 1.731 40.526 39.000 -0.342 0.000 1.208 116 F HN 0.193 nan 8.300 nan 0.000 0.453 117 I N 3.023 123.406 120.570 -0.312 0.000 2.465 117 I HA 0.413 4.583 4.170 0.000 0.000 0.291 117 I C -1.542 174.398 176.117 -0.294 0.000 1.014 117 I CA -0.716 60.477 61.300 -0.178 0.000 1.093 117 I CB 1.843 39.911 38.000 0.113 0.000 1.267 117 I HN 0.391 nan 8.210 nan 0.000 0.431 118 F N 7.717 127.807 119.950 0.232 0.000 2.403 118 F HA 0.429 4.956 4.527 0.000 0.000 0.355 118 F C -1.972 173.874 175.800 0.077 0.000 1.119 118 F CA -2.497 55.569 58.000 0.111 0.000 1.007 118 F CB 0.940 39.996 39.000 0.093 0.000 1.194 118 F HN 0.211 nan 8.300 nan 0.000 0.443 119 P HA 0.126 nan 4.420 nan 0.000 0.270 119 P C -2.559 174.728 177.300 -0.022 0.000 1.223 119 P CA -1.051 61.949 63.100 -0.168 0.000 0.785 119 P CB 0.350 31.677 31.700 -0.622 0.000 0.923 120 P HA 0.033 nan 4.420 nan 0.000 0.274 120 P C 0.079 177.313 177.300 -0.111 0.000 1.237 120 P CA -0.035 62.966 63.100 -0.164 0.000 0.793 120 P CB 0.375 31.814 31.700 -0.434 0.000 0.977 121 S N 0.117 115.756 115.700 -0.101 0.000 2.632 121 S HA 0.142 4.612 4.470 0.000 0.000 0.267 121 S C 0.840 175.404 174.600 -0.060 0.000 1.276 121 S CA -0.427 57.733 58.200 -0.068 0.000 0.998 121 S CB 0.500 63.660 63.200 -0.066 0.000 0.953 121 S HN 0.369 nan 8.310 nan 0.000 0.547 122 D N 1.363 121.743 120.400 -0.033 0.000 2.084 122 D HA -0.075 4.565 4.640 0.000 0.000 0.196 122 D C 1.803 178.087 176.300 -0.026 0.000 0.985 122 D CA 1.555 55.545 54.000 -0.017 0.000 0.826 122 D CB -0.450 40.347 40.800 -0.005 0.000 0.978 122 D HN 0.753 nan 8.370 nan 0.000 0.456 123 E N 1.110 121.292 120.200 -0.030 0.000 2.086 123 E HA -0.257 4.093 4.350 0.000 0.000 0.205 123 E C 2.012 178.589 176.600 -0.039 0.000 1.027 123 E CA 1.342 57.723 56.400 -0.031 0.000 0.830 123 E CB -0.343 29.337 29.700 -0.033 0.000 0.751 123 E HN 0.339 nan 8.360 nan 0.000 0.456 124 Q N 0.205 119.971 119.800 -0.055 0.000 2.226 124 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 124 Q C 1.948 177.907 176.000 -0.069 0.000 0.975 124 Q CA 0.979 56.741 55.803 -0.068 0.000 0.866 124 Q CB 0.002 28.685 28.738 -0.093 0.000 0.915 124 Q HN 0.349 nan 8.270 nan 0.000 0.440 125 L N -0.027 121.159 121.223 -0.063 0.000 2.179 125 L HA -0.061 4.279 4.340 0.000 0.000 0.208 125 L C 2.455 179.314 176.870 -0.019 0.000 1.096 125 L CA 0.744 55.557 54.840 -0.044 0.000 0.779 125 L CB -0.271 41.775 42.059 -0.022 0.000 0.922 125 L HN 0.095 nan 8.230 nan 0.000 0.443 126 K N -0.042 120.347 120.400 -0.018 0.000 2.211 126 K HA -0.198 4.122 4.320 0.000 0.000 0.204 126 K C 2.253 178.845 176.600 -0.014 0.000 1.047 126 K CA 1.495 57.775 56.287 -0.010 0.000 0.935 126 K CB -0.019 32.474 32.500 -0.012 0.000 0.728 126 K HN 0.208 nan 8.250 nan 0.000 0.452 127 S N -1.107 114.579 115.700 -0.023 0.000 2.527 127 S HA 0.042 4.512 4.470 0.000 0.000 0.222 127 S C 0.994 175.582 174.600 -0.021 0.000 0.985 127 S CA 0.871 59.057 58.200 -0.024 0.000 0.921 127 S CB 0.212 63.393 63.200 -0.032 0.000 0.772 127 S HN 0.494 nan 8.310 nan 0.000 0.529 128 G N 0.253 109.041 108.800 -0.020 0.000 2.140 128 G HA2 -0.125 3.835 3.960 0.000 0.000 0.211 128 G HA3 -0.125 3.835 3.960 0.000 0.000 0.211 128 G C 0.129 175.017 174.900 -0.021 0.000 1.013 128 G CA 0.396 45.488 45.100 -0.013 0.000 0.705 128 G HN 1.485 nan 8.290 nan 0.000 0.508 129 T N -2.360 112.169 114.554 -0.042 0.000 2.977 129 T HA 0.843 5.193 4.350 0.000 0.000 0.345 129 T C -0.663 173.964 174.700 -0.122 0.000 1.562 129 T CA 0.650 62.713 62.100 -0.062 0.000 1.090 129 T CB 1.384 70.220 68.868 -0.054 0.000 1.383 129 T HN 1.972 nan 8.240 nan 0.000 0.484 130 A N 2.057 124.770 122.820 -0.178 0.000 2.374 130 A HA 0.866 5.186 4.320 0.000 0.000 0.317 130 A C -0.256 177.154 177.584 -0.291 0.000 1.094 130 A CA -0.745 51.091 52.037 -0.335 0.000 0.765 130 A CB 1.954 20.531 19.000 -0.705 0.000 1.268 130 A HN 0.872 nan 8.150 nan 0.000 0.438 131 S N 0.311 115.842 115.700 -0.281 0.000 2.605 131 S HA 0.569 5.039 4.470 0.000 0.000 0.308 131 S C -0.890 173.604 174.600 -0.175 0.000 1.113 131 S CA -0.377 57.701 58.200 -0.203 0.000 1.049 131 S CB 1.375 64.498 63.200 -0.129 0.000 1.001 131 S HN 0.639 nan 8.310 nan 0.000 0.480 132 V N 4.319 124.123 119.914 -0.183 0.000 2.417 132 V HA 0.522 4.643 4.120 0.000 0.000 0.291 132 V C -0.435 175.724 176.094 0.108 0.000 1.024 132 V CA -0.648 61.638 62.300 -0.023 0.000 0.861 132 V CB 1.698 33.467 31.823 -0.089 0.000 0.985 132 V HN 0.640 nan 8.190 nan 0.000 0.436 133 V N 4.291 124.418 119.914 0.355 0.000 2.384 133 V HA 0.391 4.511 4.120 0.000 0.000 0.287 133 V C 0.093 176.545 176.094 0.597 0.000 1.020 133 V CA -0.426 62.162 62.300 0.479 0.000 0.850 133 V CB 1.614 33.692 31.823 0.424 0.000 0.987 133 V HN 1.017 nan 8.190 nan 0.000 0.436 134 c N 5.998 124.948 118.600 0.584 0.000 2.349 134 c HA 0.907 5.477 4.570 0.000 0.000 0.361 134 c C -0.533 173.727 174.090 0.282 0.000 1.189 134 c CA -0.429 56.083 56.329 0.304 0.000 2.155 134 c CB 1.148 43.696 42.510 0.064 0.000 2.336 134 c HN 0.833 nan 8.230 nan 0.000 0.540 135 L N 4.019 125.364 121.223 0.203 0.000 2.639 135 L HA 0.598 4.938 4.340 0.000 0.000 0.264 135 L C -1.677 175.338 176.870 0.243 0.000 0.948 135 L CA -0.157 54.834 54.840 0.252 0.000 0.912 135 L CB 1.393 43.645 42.059 0.321 0.000 1.294 135 L HN 0.488 nan 8.230 nan 0.000 0.412 136 L N 4.666 126.015 121.223 0.210 0.000 2.272 136 L HA 0.517 4.857 4.340 0.000 0.000 0.284 136 L C 0.065 177.167 176.870 0.388 0.000 1.045 136 L CA -0.111 54.839 54.840 0.184 0.000 0.842 136 L CB 0.588 42.610 42.059 -0.061 0.000 1.224 136 L HN 0.595 nan 8.230 nan 0.000 0.430 137 N N 2.732 121.652 118.700 0.368 0.000 2.434 137 N HA 0.212 4.952 4.740 0.000 0.000 0.272 137 N C -0.280 175.395 175.510 0.274 0.000 1.040 137 N CA -0.147 53.084 53.050 0.302 0.000 0.956 137 N CB 0.253 38.889 38.487 0.249 0.000 1.108 137 N HN 0.515 nan 8.380 nan 0.000 0.481 138 N N 1.771 120.550 118.700 0.132 0.000 2.629 138 N HA -0.241 4.499 4.740 0.000 0.000 0.278 138 N C -1.254 174.316 175.510 0.099 0.000 1.102 138 N CA 0.751 53.812 53.050 0.017 0.000 0.759 138 N CB -1.081 37.421 38.487 0.025 0.000 0.911 138 N HN 0.456 nan 8.380 nan 0.000 0.553 139 F N -0.584 119.418 119.950 0.087 0.000 2.712 139 F HA 0.877 5.404 4.527 0.000 0.000 0.367 139 F C -0.437 175.526 175.800 0.272 0.000 1.132 139 F CA -1.291 56.755 58.000 0.076 0.000 1.066 139 F CB 1.164 40.062 39.000 -0.169 0.000 1.416 139 F HN 0.057 nan 8.300 nan 0.000 0.515 140 Y N 0.521 121.096 120.300 0.459 0.000 2.458 140 Y HA 0.317 4.867 4.550 0.000 0.000 0.330 140 Y C -2.986 173.227 175.900 0.523 0.000 1.292 140 Y CA -1.725 56.646 58.100 0.452 0.000 1.262 140 Y CB 1.503 40.108 38.460 0.240 0.000 1.324 140 Y HN 0.564 nan 8.280 nan 0.000 0.468 141 P HA 0.056 nan 4.420 nan 0.000 0.273 141 P C 0.234 177.432 177.300 -0.170 0.000 1.258 141 P CA 0.160 62.742 63.100 -0.863 0.000 0.802 141 P CB 1.014 32.432 31.700 -0.470 0.000 1.040 142 R N -0.006 120.291 120.500 -0.339 0.000 2.075 142 R HA -0.124 4.216 4.340 0.000 0.000 0.230 142 R C 0.263 176.581 176.300 0.030 0.000 1.140 142 R CA 1.317 57.211 56.100 -0.343 0.000 0.928 142 R CB -0.699 29.255 30.300 -0.576 0.000 0.834 142 R HN 0.498 nan 8.270 nan 0.000 0.429 143 E N 0.186 120.368 120.200 -0.030 0.000 2.708 143 E HA 0.030 4.380 4.350 0.000 0.000 0.260 143 E C -0.758 175.859 176.600 0.029 0.000 0.937 143 E CA 0.809 57.209 56.400 0.001 0.000 0.953 143 E CB 0.849 30.535 29.700 -0.023 0.000 0.915 143 E HN 0.431 nan 8.360 nan 0.000 0.487 144 A N 3.271 126.066 122.820 -0.042 0.000 2.530 144 A HA 0.729 5.049 4.320 0.000 0.000 0.288 144 A C -0.906 176.623 177.584 -0.090 0.000 1.172 144 A CA -0.752 51.201 52.037 -0.141 0.000 0.733 144 A CB 1.730 20.489 19.000 -0.401 0.000 1.320 144 A HN 0.392 nan 8.150 nan 0.000 0.419 145 K N 1.249 121.583 120.400 -0.111 0.000 2.756 145 K HA 0.471 4.791 4.320 0.000 0.000 0.218 145 K C -1.752 174.783 176.600 -0.109 0.000 1.057 145 K CA -0.153 56.086 56.287 -0.081 0.000 1.056 145 K CB 1.229 33.692 32.500 -0.062 0.000 1.235 145 K HN 0.465 nan 8.250 nan 0.000 0.547 146 V N 3.361 123.211 119.914 -0.107 0.000 2.406 146 V HA 0.186 4.306 4.120 0.000 0.000 0.272 146 V C -0.079 175.920 176.094 -0.158 0.000 1.043 146 V CA -0.412 61.779 62.300 -0.182 0.000 0.915 146 V CB 1.271 32.985 31.823 -0.181 0.000 0.988 146 V HN 0.589 nan 8.190 nan 0.000 0.466 147 Q N 4.689 124.359 119.800 -0.217 0.000 2.357 147 Q HA 0.381 4.721 4.340 0.000 0.000 0.266 147 Q C -1.454 174.435 176.000 -0.186 0.000 1.021 147 Q CA -0.290 55.441 55.803 -0.119 0.000 0.784 147 Q CB 1.008 29.699 28.738 -0.078 0.000 1.243 147 Q HN 0.648 nan 8.270 nan 0.000 0.465 148 W N 3.865 125.171 121.300 0.010 0.000 2.316 148 W HA 0.494 5.154 4.660 0.000 0.000 0.321 148 W C -0.115 176.405 176.519 0.002 0.000 1.203 148 W CA -0.247 57.110 57.345 0.020 0.000 1.214 148 W CB 1.105 30.593 29.460 0.045 0.000 1.169 148 W HN 0.409 nan 8.180 nan 0.000 0.561 149 K N 1.848 122.385 120.400 0.229 0.000 2.498 149 K HA 0.706 5.026 4.320 0.000 0.000 0.254 149 K C -1.658 174.985 176.600 0.072 0.000 0.933 149 K CA -1.166 55.176 56.287 0.092 0.000 0.806 149 K CB 2.472 34.974 32.500 0.003 0.000 1.301 149 K HN 0.121 nan 8.250 nan 0.000 0.432 150 V N 2.502 122.392 119.914 -0.041 0.000 2.488 150 V HA 0.154 4.274 4.120 0.000 0.000 0.293 150 V C -0.743 175.161 176.094 -0.316 0.000 1.027 150 V CA -0.629 61.548 62.300 -0.206 0.000 0.862 150 V CB 1.228 32.980 31.823 -0.119 0.000 1.008 150 V HN 0.923 nan 8.190 nan 0.000 0.428 151 D N 4.095 124.308 120.400 -0.312 0.000 2.870 151 D HA -0.190 4.450 4.640 0.000 0.000 0.228 151 D C 1.064 177.262 176.300 -0.170 0.000 1.147 151 D CA 1.310 55.164 54.000 -0.243 0.000 0.757 151 D CB -0.883 39.748 40.800 -0.280 0.000 1.091 151 D HN 0.832 nan 8.370 nan 0.000 0.429 152 N N -2.852 115.765 118.700 -0.137 0.000 2.961 152 N HA -0.235 4.505 4.740 0.000 0.000 0.223 152 N C 0.294 175.757 175.510 -0.079 0.000 0.866 152 N CA 1.389 54.384 53.050 -0.091 0.000 1.030 152 N CB -1.249 37.192 38.487 -0.077 0.000 1.037 152 N HN 0.566 nan 8.380 nan 0.000 0.608 153 A N 2.241 124.997 122.820 -0.106 0.000 2.438 153 A HA 0.355 4.675 4.320 0.000 0.000 0.280 153 A C 0.804 178.367 177.584 -0.035 0.000 1.160 153 A CA -0.040 51.949 52.037 -0.080 0.000 0.821 153 A CB 0.143 19.071 19.000 -0.121 0.000 1.101 153 A HN 0.207 nan 8.150 nan 0.000 0.515 154 L N 2.887 124.103 121.223 -0.012 0.000 2.490 154 L HA 0.094 4.434 4.340 0.000 0.000 0.274 154 L C 0.731 177.629 176.870 0.046 0.000 1.201 154 L CA 0.709 55.562 54.840 0.021 0.000 0.869 154 L CB -0.064 42.002 42.059 0.013 0.000 1.123 154 L HN 0.720 nan 8.230 nan 0.000 0.484 155 Q N 1.665 121.525 119.800 0.100 0.000 2.286 155 Q HA 0.676 5.016 4.340 0.000 0.000 0.250 155 Q C -0.513 175.556 176.000 0.116 0.000 1.021 155 Q CA -0.581 55.289 55.803 0.112 0.000 0.930 155 Q CB 2.314 31.147 28.738 0.159 0.000 1.266 155 Q HN 0.598 nan 8.270 nan 0.000 0.491 156 S N -2.287 113.470 115.700 0.094 0.000 2.709 156 S HA 0.421 4.891 4.470 0.000 0.000 0.305 156 S C 0.037 174.670 174.600 0.055 0.000 0.974 156 S CA 0.777 59.028 58.200 0.084 0.000 0.837 156 S CB 0.370 63.609 63.200 0.065 0.000 1.032 156 S HN 1.003 nan 8.310 nan 0.000 0.461 157 G N 3.921 112.753 108.800 0.052 0.000 2.253 157 G HA2 -0.291 3.669 3.960 0.000 0.000 0.251 157 G HA3 -0.291 3.669 3.960 0.000 0.000 0.251 157 G C 0.462 175.371 174.900 0.014 0.000 0.998 157 G CA 0.670 45.789 45.100 0.032 0.000 0.621 157 G HN 1.342 nan 8.290 nan 0.000 0.524 158 N N 0.489 119.189 118.700 0.001 0.000 2.276 158 N HA 0.265 5.005 4.740 0.000 0.000 0.212 158 N C 0.374 175.829 175.510 -0.091 0.000 1.127 158 N CA 0.939 53.967 53.050 -0.036 0.000 0.834 158 N CB 0.476 38.942 38.487 -0.035 0.000 1.014 158 N HN 1.186 nan 8.380 nan 0.000 0.491 159 S N -1.006 114.659 115.700 -0.058 0.000 2.543 159 S HA 0.399 4.869 4.470 0.000 0.000 0.271 159 S C -1.085 173.529 174.600 0.023 0.000 1.148 159 S CA -0.835 57.320 58.200 -0.076 0.000 0.914 159 S CB 2.609 65.705 63.200 -0.174 0.000 1.096 159 S HN 0.101 nan 8.310 nan 0.000 0.471 160 Q N 1.080 120.898 119.800 0.030 0.000 2.333 160 Q HA 0.679 5.019 4.340 0.000 0.000 0.266 160 Q C -0.901 175.158 176.000 0.098 0.000 1.053 160 Q CA -0.904 54.934 55.803 0.059 0.000 0.890 160 Q CB 2.047 30.806 28.738 0.035 0.000 1.337 160 Q HN 0.899 nan 8.270 nan 0.000 0.474 161 E N -0.494 119.763 120.200 0.095 0.000 2.380 161 E HA 0.476 4.826 4.350 0.000 0.000 0.281 161 E C -1.793 174.864 176.600 0.095 0.000 0.999 161 E CA -0.558 55.910 56.400 0.115 0.000 0.800 161 E CB 2.016 31.800 29.700 0.140 0.000 1.228 161 E HN 0.383 nan 8.360 nan 0.000 0.436 162 S N 1.460 117.221 115.700 0.101 0.000 2.568 162 S HA 0.730 5.200 4.470 0.000 0.000 0.293 162 S C -0.814 173.851 174.600 0.108 0.000 1.089 162 S CA -0.423 57.830 58.200 0.089 0.000 0.945 162 S CB 1.564 64.807 63.200 0.071 0.000 1.077 162 S HN 0.469 nan 8.310 nan 0.000 0.485 163 V N 1.404 121.379 119.914 0.101 0.000 3.166 163 V HA 0.641 4.761 4.120 0.000 0.000 0.317 163 V C 0.147 176.307 176.094 0.111 0.000 1.136 163 V CA -0.863 61.511 62.300 0.123 0.000 1.035 163 V CB 1.814 33.705 31.823 0.113 0.000 1.110 163 V HN 0.820 nan 8.190 nan 0.000 0.450 164 T N 1.406 116.038 114.554 0.131 0.000 2.758 164 T HA 0.256 4.606 4.350 0.000 0.000 0.285 164 T C -0.219 174.574 174.700 0.155 0.000 0.981 164 T CA -0.237 61.923 62.100 0.099 0.000 0.965 164 T CB 0.567 69.460 68.868 0.041 0.000 0.927 164 T HN 0.675 nan 8.240 nan 0.000 0.448 165 E N 2.888 123.151 120.200 0.105 0.000 2.558 165 E HA -0.069 4.281 4.350 0.000 0.000 0.255 165 E C 0.438 177.055 176.600 0.029 0.000 0.968 165 E CA 0.170 56.641 56.400 0.118 0.000 0.939 165 E CB 0.410 30.151 29.700 0.069 0.000 0.921 165 E HN 0.633 nan 8.360 nan 0.000 0.477 166 Q N 3.296 123.125 119.800 0.047 0.000 3.448 166 Q HA -0.237 4.103 4.340 0.000 0.000 0.375 166 Q C 0.036 175.856 176.000 -0.299 0.000 1.050 166 Q CA 0.376 55.964 55.803 -0.358 0.000 1.262 166 Q CB 0.237 28.899 28.738 -0.127 0.000 0.969 166 Q HN 0.354 nan 8.270 nan 0.000 0.434 167 D N 2.141 122.308 120.400 -0.388 0.000 2.478 167 D HA -0.091 4.549 4.640 0.000 0.000 0.234 167 D C 0.767 176.937 176.300 -0.217 0.000 1.154 167 D CA 0.819 54.668 54.000 -0.251 0.000 0.874 167 D CB 0.948 41.596 40.800 -0.254 0.000 1.198 167 D HN 0.693 nan 8.370 nan 0.000 0.455 168 S N 3.734 119.346 115.700 -0.148 0.000 2.335 168 S HA -0.211 4.259 4.470 0.000 0.000 0.217 168 S C 1.814 176.334 174.600 -0.134 0.000 1.032 168 S CA 1.303 59.428 58.200 -0.125 0.000 0.985 168 S CB -0.335 62.817 63.200 -0.079 0.000 0.896 168 S HN 0.701 nan 8.310 nan 0.000 0.445 169 K N 2.245 122.577 120.400 -0.113 0.000 2.103 169 K HA -0.139 4.181 4.320 0.000 0.000 0.207 169 K C 1.382 177.909 176.600 -0.122 0.000 1.048 169 K CA 1.811 58.038 56.287 -0.101 0.000 0.930 169 K CB -0.488 31.964 32.500 -0.079 0.000 0.716 169 K HN 0.734 nan 8.250 nan 0.000 0.444 170 D N -1.397 118.910 120.400 -0.156 0.000 2.525 170 D HA 0.082 4.722 4.640 0.000 0.000 0.231 170 D C -0.149 175.999 176.300 -0.253 0.000 1.216 170 D CA 0.117 54.014 54.000 -0.172 0.000 0.813 170 D CB 0.589 41.309 40.800 -0.133 0.000 1.108 170 D HN 0.098 nan 8.370 nan 0.000 0.524 171 S N 0.004 115.520 115.700 -0.306 0.000 3.127 171 S HA -0.200 4.270 4.470 0.000 0.000 0.281 171 S C 0.737 174.997 174.600 -0.567 0.000 1.293 171 S CA 1.428 59.373 58.200 -0.426 0.000 1.156 171 S CB -2.189 60.737 63.200 -0.456 0.000 1.389 171 S HN 0.848 nan 8.310 nan 0.000 0.672 172 T N -0.728 113.544 114.554 -0.469 0.000 2.847 172 T HA 0.690 5.040 4.350 0.000 0.000 0.279 172 T C -0.064 174.148 174.700 -0.815 0.000 0.984 172 T CA -0.441 61.374 62.100 -0.475 0.000 0.988 172 T CB 0.799 69.534 68.868 -0.221 0.000 1.040 172 T HN 0.261 nan 8.240 nan 0.000 0.528 173 Y N -1.066 118.972 120.300 -0.436 0.000 2.659 173 Y HA 0.676 5.226 4.550 0.000 0.000 0.333 173 Y C 0.366 175.852 175.900 -0.690 0.000 1.064 173 Y CA -1.227 56.561 58.100 -0.519 0.000 1.141 173 Y CB 2.173 40.297 38.460 -0.559 0.000 1.316 173 Y HN 0.706 nan 8.280 nan 0.000 0.509 174 S N 1.181 116.777 115.700 -0.172 0.000 2.547 174 S HA 0.601 5.071 4.470 0.000 0.000 0.281 174 S C -1.702 173.025 174.600 0.212 0.000 1.118 174 S CA -0.678 57.538 58.200 0.026 0.000 0.947 174 S CB 1.600 64.820 63.200 0.034 0.000 1.053 174 S HN 0.539 nan 8.310 nan 0.000 0.482 175 L N 2.898 124.366 121.223 0.408 0.000 2.362 175 L HA 0.741 5.081 4.340 0.000 0.000 0.275 175 L C -0.325 176.685 176.870 0.234 0.000 0.998 175 L CA -0.218 54.815 54.840 0.321 0.000 0.820 175 L CB 1.798 44.077 42.059 0.367 0.000 1.270 175 L HN 0.736 nan 8.230 nan 0.000 0.415 176 S N 2.638 118.453 115.700 0.192 0.000 2.472 176 S HA 0.716 5.186 4.470 0.000 0.000 0.303 176 S C -0.713 174.006 174.600 0.197 0.000 1.099 176 S CA -0.451 57.863 58.200 0.190 0.000 1.077 176 S CB 1.761 65.049 63.200 0.147 0.000 1.031 176 S HN 0.634 nan 8.310 nan 0.000 0.487 177 S N 2.908 118.761 115.700 0.256 0.000 2.776 177 S HA 0.551 5.021 4.470 0.000 0.000 0.284 177 S C -1.084 173.729 174.600 0.355 0.000 1.160 177 S CA -0.533 57.856 58.200 0.315 0.000 1.051 177 S CB 0.976 64.421 63.200 0.409 0.000 1.037 177 S HN 0.810 nan 8.310 nan 0.000 0.485 178 T N 5.505 120.169 114.554 0.183 0.000 2.756 178 T HA 0.402 4.752 4.350 0.000 0.000 0.290 178 T C -0.248 174.354 174.700 -0.163 0.000 0.985 178 T CA -0.409 61.721 62.100 0.050 0.000 0.955 178 T CB 0.847 69.727 68.868 0.020 0.000 0.930 178 T HN 0.679 nan 8.240 nan 0.000 0.451 179 L N 3.594 124.527 121.223 -0.483 0.000 2.290 179 L HA 0.522 4.862 4.340 0.000 0.000 0.284 179 L C -0.006 176.623 176.870 -0.402 0.000 1.078 179 L CA 0.105 54.504 54.840 -0.734 0.000 0.815 179 L CB 0.879 42.000 42.059 -1.563 0.000 1.162 179 L HN 0.536 nan 8.230 nan 0.000 0.435 180 T N 5.979 120.375 114.554 -0.262 0.000 2.829 180 T HA 0.712 5.062 4.350 0.000 0.000 0.280 180 T C -0.705 173.920 174.700 -0.124 0.000 0.999 180 T CA -0.349 61.646 62.100 -0.175 0.000 0.983 180 T CB 0.927 69.725 68.868 -0.117 0.000 0.968 180 T HN 0.427 nan 8.240 nan 0.000 0.446 181 L N 2.109 123.268 121.223 -0.107 0.000 2.424 181 L HA 0.609 4.949 4.340 0.000 0.000 0.258 181 L C 0.296 177.147 176.870 -0.030 0.000 0.995 181 L CA -1.195 53.626 54.840 -0.033 0.000 0.821 181 L CB 2.350 44.433 42.059 0.040 0.000 1.383 181 L HN 0.662 nan 8.230 nan 0.000 0.410 182 S N -0.231 115.474 115.700 0.007 0.000 2.603 182 S HA 0.210 4.680 4.470 0.000 0.000 0.268 182 S C 0.883 175.506 174.600 0.037 0.000 1.317 182 S CA -0.410 57.792 58.200 0.005 0.000 1.012 182 S CB 1.381 64.588 63.200 0.011 0.000 0.926 182 S HN 0.768 nan 8.310 nan 0.000 0.539 183 K N 1.068 121.486 120.400 0.030 0.000 2.089 183 K HA -0.209 4.111 4.320 0.000 0.000 0.210 183 K C 1.996 178.667 176.600 0.118 0.000 1.048 183 K CA 1.560 57.893 56.287 0.078 0.000 0.926 183 K CB -0.910 31.620 32.500 0.050 0.000 0.714 183 K HN 0.757 nan 8.250 nan 0.000 0.448 184 A N 1.919 124.775 122.820 0.060 0.000 1.904 184 A HA -0.234 4.086 4.320 0.000 0.000 0.207 184 A C 1.475 179.065 177.584 0.009 0.000 1.231 184 A CA 2.089 54.142 52.037 0.026 0.000 0.655 184 A CB -1.253 17.750 19.000 0.006 0.000 0.875 184 A HN 0.476 nan 8.150 nan 0.000 0.478 185 D N -1.458 118.940 120.400 -0.002 0.000 2.973 185 D HA -0.331 4.309 4.640 0.000 0.000 0.203 185 D C 1.535 177.813 176.300 -0.036 0.000 1.096 185 D CA 2.486 56.469 54.000 -0.028 0.000 0.876 185 D CB -0.829 40.019 40.800 0.080 0.000 0.979 185 D HN 0.585 nan 8.370 nan 0.000 0.495 186 Y N 1.648 121.947 120.300 -0.001 0.000 1.974 186 Y HA -0.293 4.257 4.550 0.000 0.000 0.255 186 Y C 2.218 178.184 175.900 0.110 0.000 1.125 186 Y CA 2.362 60.509 58.100 0.077 0.000 1.085 186 Y CB -0.632 37.813 38.460 -0.025 0.000 0.957 186 Y HN 0.067 nan 8.280 nan 0.000 0.484 187 E N 0.270 120.463 120.200 -0.012 0.000 2.208 187 E HA -0.311 4.039 4.350 0.000 0.000 0.202 187 E C 2.084 178.578 176.600 -0.177 0.000 1.014 187 E CA 1.773 58.102 56.400 -0.119 0.000 0.819 187 E CB -0.310 29.408 29.700 0.031 0.000 0.735 187 E HN 0.566 nan 8.360 nan 0.000 0.469 188 K N 0.101 120.354 120.400 -0.246 0.000 2.127 188 K HA -0.135 4.185 4.320 0.000 0.000 0.208 188 K C 1.024 177.384 176.600 -0.401 0.000 1.047 188 K CA 1.114 57.169 56.287 -0.387 0.000 0.927 188 K CB -0.163 31.954 32.500 -0.638 0.000 0.716 188 K HN 0.268 nan 8.250 nan 0.000 0.450 189 H N -0.867 118.158 119.070 -0.075 0.000 2.630 189 H HA 0.180 4.736 4.556 0.000 0.000 0.343 189 H C 0.626 175.794 175.328 -0.267 0.000 1.232 189 H CA -0.330 55.605 56.048 -0.187 0.000 1.294 189 H CB 1.520 31.116 29.762 -0.277 0.000 1.746 189 H HN -0.103 nan 8.280 nan 0.000 0.593 190 K N 0.313 120.604 120.400 -0.181 0.000 2.425 190 K HA 0.221 4.541 4.320 0.000 0.000 0.201 190 K C -0.787 175.645 176.600 -0.281 0.000 1.128 190 K CA 0.262 56.444 56.287 -0.176 0.000 1.000 190 K CB 0.909 33.358 32.500 -0.085 0.000 0.961 190 K HN 0.227 nan 8.250 nan 0.000 0.555 191 V N 1.986 121.596 119.914 -0.507 0.000 2.588 191 V HA 0.412 4.532 4.120 0.000 0.000 0.304 191 V C -1.513 174.128 176.094 -0.755 0.000 1.042 191 V CA -0.911 61.108 62.300 -0.468 0.000 0.877 191 V CB 1.181 32.852 31.823 -0.254 0.000 0.996 191 V HN 0.029 nan 8.190 nan 0.000 0.425 192 Y N 2.140 122.241 120.300 -0.333 0.000 2.391 192 Y HA 0.839 5.389 4.550 0.000 0.000 0.341 192 Y C 0.204 175.987 175.900 -0.195 0.000 0.965 192 Y CA -0.579 57.370 58.100 -0.252 0.000 1.067 192 Y CB 2.399 40.614 38.460 -0.409 0.000 1.199 192 Y HN 0.854 nan 8.280 nan 0.000 0.450 193 A N 1.572 124.462 122.820 0.116 0.000 2.486 193 A HA 0.791 5.111 4.320 0.000 0.000 0.300 193 A C -1.261 176.214 177.584 -0.183 0.000 1.048 193 A CA -0.811 51.215 52.037 -0.018 0.000 0.696 193 A CB 0.634 19.595 19.000 -0.065 0.000 1.278 193 A HN 1.001 nan 8.150 nan 0.000 0.405 194 c N 1.246 119.607 118.600 -0.398 0.000 2.346 194 c HA 0.797 5.367 4.570 0.000 0.000 0.326 194 c C -0.300 173.554 174.090 -0.393 0.000 1.224 194 c CA -0.688 55.222 56.329 -0.699 0.000 1.408 194 c CB 0.391 42.077 42.510 -1.373 0.000 2.089 194 c HN 0.954 nan 8.230 nan 0.000 0.456 195 E N 2.561 122.577 120.200 -0.308 0.000 2.197 195 E HA 0.597 4.947 4.350 0.000 0.000 0.281 195 E C -1.449 175.030 176.600 -0.202 0.000 0.995 195 E CA -0.366 55.913 56.400 -0.202 0.000 0.808 195 E CB 1.814 31.428 29.700 -0.142 0.000 1.093 195 E HN 0.655 nan 8.360 nan 0.000 0.394 196 V N 4.130 123.945 119.914 -0.166 0.000 2.409 196 V HA 0.234 4.354 4.120 0.000 0.000 0.291 196 V C 0.046 176.080 176.094 -0.101 0.000 1.020 196 V CA -0.551 61.659 62.300 -0.151 0.000 0.848 196 V CB 1.632 33.352 31.823 -0.171 0.000 0.990 196 V HN 0.814 nan 8.190 nan 0.000 0.430 197 T N 2.908 117.412 114.554 -0.083 0.000 2.770 197 T HA 0.509 4.859 4.350 0.000 0.000 0.297 197 T C -0.688 174.001 174.700 -0.019 0.000 0.997 197 T CA -0.431 61.637 62.100 -0.054 0.000 0.949 197 T CB 0.394 69.227 68.868 -0.058 0.000 0.941 197 T HN 0.797 nan 8.240 nan 0.000 0.457 198 H N 3.025 122.022 119.070 -0.123 0.000 2.806 198 H HA 0.264 4.820 4.556 0.000 0.000 0.367 198 H C 0.726 176.006 175.328 -0.080 0.000 1.136 198 H CA -0.539 55.431 56.048 -0.130 0.000 1.178 198 H CB 2.508 32.153 29.762 -0.196 0.000 1.718 198 H HN 0.668 nan 8.280 nan 0.000 0.540 199 Q N 3.153 122.412 119.800 -0.902 0.000 2.007 199 Q HA -0.172 4.168 4.340 0.000 0.000 0.214 199 Q C 2.039 177.779 176.000 -0.434 0.000 1.031 199 Q CA 2.971 58.397 55.803 -0.628 0.000 0.886 199 Q CB -1.033 27.328 28.738 -0.628 0.000 0.992 199 Q HN 0.949 nan 8.270 nan 0.000 0.415 200 G N -0.442 108.067 108.800 -0.484 0.000 2.568 200 G HA2 -0.103 3.857 3.960 0.000 0.000 0.220 200 G HA3 -0.103 3.857 3.960 0.000 0.000 0.220 200 G C 0.142 175.074 174.900 0.053 0.000 1.104 200 G CA 0.731 45.838 45.100 0.011 0.000 0.738 200 G HN 0.267 nan 8.290 nan 0.000 0.574 201 L N 0.156 121.391 121.223 0.020 0.000 2.334 201 L HA 0.290 4.631 4.340 0.000 0.000 0.276 201 L C 1.488 178.343 176.870 -0.024 0.000 1.014 201 L CA -0.454 54.397 54.840 0.017 0.000 0.815 201 L CB 2.210 44.288 42.059 0.031 0.000 1.268 201 L HN 0.122 nan 8.230 nan 0.000 0.428 202 S N -0.690 114.999 115.700 -0.018 0.000 2.501 202 S HA 0.053 4.523 4.470 0.000 0.000 0.220 202 S C 0.615 175.198 174.600 -0.029 0.000 0.997 202 S CA -0.133 58.051 58.200 -0.026 0.000 0.919 202 S CB 0.284 63.473 63.200 -0.019 0.000 0.778 202 S HN 0.482 nan 8.310 nan 0.000 0.523 203 S N 1.821 117.505 115.700 -0.028 0.000 2.614 203 S HA 0.540 5.010 4.470 0.000 0.000 0.275 203 S C -3.130 171.448 174.600 -0.038 0.000 1.161 203 S CA -1.273 56.907 58.200 -0.033 0.000 0.969 203 S CB 0.807 63.989 63.200 -0.030 0.000 1.059 203 S HN 0.002 nan 8.310 nan 0.000 0.482 204 P HA -0.041 nan 4.420 nan 0.000 0.249 204 P C -0.524 176.738 177.300 -0.065 0.000 1.140 204 P CA 0.267 63.333 63.100 -0.056 0.000 0.803 204 P CB 0.058 31.723 31.700 -0.058 0.000 0.745 205 V N 4.448 124.318 119.914 -0.072 0.000 2.963 205 V HA 0.162 4.282 4.120 0.000 0.000 0.306 205 V C 0.796 176.827 176.094 -0.104 0.000 1.077 205 V CA 0.855 63.105 62.300 -0.084 0.000 1.124 205 V CB 1.066 32.835 31.823 -0.089 0.000 0.987 205 V HN 0.523 nan 8.190 nan 0.000 0.487 206 T N 4.466 118.960 114.554 -0.101 0.000 3.355 206 T HA 0.303 4.653 4.350 0.000 0.000 0.324 206 T C -0.790 173.852 174.700 -0.097 0.000 0.932 206 T CA -0.715 61.319 62.100 -0.109 0.000 1.032 206 T CB 0.907 69.719 68.868 -0.093 0.000 1.027 206 T HN 0.501 nan 8.240 nan 0.000 0.456 207 K N 2.465 122.798 120.400 -0.111 0.000 2.185 207 K HA 0.829 5.149 4.320 0.000 0.000 0.269 207 K C -0.058 176.526 176.600 -0.026 0.000 0.987 207 K CA -0.299 55.945 56.287 -0.071 0.000 0.865 207 K CB 1.138 33.579 32.500 -0.098 0.000 1.090 207 K HN 0.708 nan 8.250 nan 0.000 0.450 208 S N 1.715 117.445 115.700 0.050 0.000 2.727 208 S HA 0.846 5.316 4.470 0.000 0.000 0.278 208 S C -1.319 173.427 174.600 0.242 0.000 1.186 208 S CA -0.959 57.288 58.200 0.079 0.000 0.836 208 S CB 0.776 63.966 63.200 -0.017 0.000 1.186 208 S HN 0.563 nan 8.310 nan 0.000 0.499 209 F N -1.307 118.722 119.950 0.132 0.000 2.770 209 F HA 0.582 5.110 4.527 0.000 0.000 0.313 209 F C -1.905 173.985 175.800 0.149 0.000 1.154 209 F CA -1.115 56.962 58.000 0.130 0.000 0.923 209 F CB 0.902 39.993 39.000 0.151 0.000 1.301 209 F HN 0.644 nan 8.300 nan 0.000 0.449 210 N N 2.177 121.121 118.700 0.407 0.000 2.485 210 N HA 0.233 4.973 4.740 0.000 0.000 0.243 210 N C -0.891 174.877 175.510 0.430 0.000 0.987 210 N CA -0.865 52.337 53.050 0.253 0.000 0.940 210 N CB 1.366 39.936 38.487 0.138 0.000 1.122 210 N HN 0.599 nan 8.380 nan 0.000 0.509 211 R N 2.418 123.187 120.500 0.448 0.000 2.486 211 R HA -0.014 4.326 4.340 0.000 0.000 0.304 211 R C 0.087 176.537 176.300 0.251 0.000 0.913 211 R CA 0.757 57.135 56.100 0.464 0.000 1.124 211 R CB -0.252 30.186 30.300 0.230 0.000 0.891 211 R HN 0.787 nan 8.270 nan 0.000 0.410 212 G N 3.171 112.115 108.800 0.240 0.000 3.035 212 G HA2 -0.076 3.884 3.960 0.000 0.000 0.674 212 G HA3 -0.076 3.884 3.960 0.000 0.000 0.674 212 G C -0.901 174.068 174.900 0.115 0.000 1.159 212 G CA -0.147 45.040 45.100 0.145 0.000 1.098 212 G HN 0.708 nan 8.290 nan 0.000 0.473 213 E N 0.000 120.251 120.200 0.085 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.434 56.400 0.056 0.000 0.976 213 E CB 0.000 29.738 29.700 0.063 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440