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 3inu_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQSPDS LAVSLGERAT INcKSSSNNK SYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSAPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LRSPVTKSFN R 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.622 176.600 0.036 0.000 1.382 1 E CA 0.000 56.420 56.400 0.033 0.000 0.976 1 E CB 0.000 29.719 29.700 0.031 0.000 0.812 2 L N 3.298 124.546 121.223 0.041 0.000 2.455 2 L HA 0.192 4.532 4.340 0.000 0.000 0.272 2 L C -0.224 176.669 176.870 0.037 0.000 1.174 2 L CA 0.271 55.133 54.840 0.038 0.000 0.869 2 L CB 1.012 43.095 42.059 0.040 0.000 1.130 2 L HN 0.295 nan 8.230 nan 0.000 0.474 3 V N 4.939 124.877 119.914 0.039 0.000 2.398 3 V HA 0.464 4.584 4.120 0.000 0.000 0.286 3 V C 0.173 176.299 176.094 0.053 0.000 1.026 3 V CA -0.761 61.568 62.300 0.048 0.000 0.868 3 V CB 1.513 33.365 31.823 0.047 0.000 0.982 3 V HN 0.567 nan 8.190 nan 0.000 0.443 4 M N 3.672 123.310 119.600 0.063 0.000 2.180 4 M HA 0.469 4.949 4.480 0.000 0.000 0.350 4 M C -0.183 176.173 176.300 0.094 0.000 1.125 4 M CA -0.199 55.142 55.300 0.070 0.000 1.031 4 M CB 1.207 33.839 32.600 0.054 0.000 1.623 4 M HN 0.552 nan 8.290 nan 0.000 0.451 5 T N 3.763 118.377 114.554 0.100 0.000 2.833 5 T HA 0.490 4.840 4.350 0.000 0.000 0.297 5 T C -0.052 174.726 174.700 0.131 0.000 1.015 5 T CA -0.649 61.514 62.100 0.106 0.000 0.963 5 T CB 1.382 70.302 68.868 0.087 0.000 0.955 5 T HN 0.509 nan 8.240 nan 0.000 0.449 6 Q N 1.492 121.379 119.800 0.145 0.000 2.215 6 Q HA 0.761 5.101 4.340 0.000 0.000 0.256 6 Q C -0.307 175.779 176.000 0.143 0.000 0.972 6 Q CA -0.915 54.995 55.803 0.178 0.000 0.889 6 Q CB 1.836 30.704 28.738 0.218 0.000 1.281 6 Q HN 0.640 nan 8.270 nan 0.000 0.456 7 S N 1.158 116.948 115.700 0.149 0.000 2.584 7 S HA 0.471 4.941 4.470 0.000 0.000 0.280 7 S C -2.856 171.803 174.600 0.099 0.000 1.162 7 S CA -1.121 57.143 58.200 0.107 0.000 0.951 7 S CB 1.577 64.833 63.200 0.093 0.000 1.108 7 S HN 0.386 nan 8.310 nan 0.000 0.464 8 P HA 0.451 nan 4.420 nan 0.000 0.282 8 P C -0.119 177.224 177.300 0.072 0.000 1.287 8 P CA -0.165 62.974 63.100 0.065 0.000 0.792 8 P CB 0.745 32.474 31.700 0.048 0.000 1.163 9 D N -1.393 119.045 120.400 0.062 0.000 2.178 9 D HA -0.005 4.635 4.640 0.000 0.000 0.202 9 D C 0.675 177.009 176.300 0.057 0.000 0.974 9 D CA 1.569 55.605 54.000 0.060 0.000 0.841 9 D CB 0.038 40.869 40.800 0.052 0.000 0.953 9 D HN 0.193 nan 8.370 nan 0.000 0.478 10 S N -1.065 114.667 115.700 0.054 0.000 2.541 10 S HA 0.617 5.087 4.470 0.000 0.000 0.271 10 S C -1.970 172.662 174.600 0.052 0.000 1.133 10 S CA -0.761 57.472 58.200 0.056 0.000 0.876 10 S CB 1.132 64.362 63.200 0.050 0.000 1.105 10 S HN 0.010 nan 8.310 nan 0.000 0.470 11 L N 3.211 124.469 121.223 0.058 0.000 2.455 11 L HA 0.938 5.278 4.340 0.000 0.000 0.264 11 L C -1.121 175.784 176.870 0.059 0.000 0.968 11 L CA -0.098 54.769 54.840 0.046 0.000 0.827 11 L CB 1.810 43.884 42.059 0.026 0.000 1.317 11 L HN 0.796 nan 8.230 nan 0.000 0.407 12 A N 4.234 127.088 122.820 0.056 0.000 2.359 12 A HA 0.869 5.189 4.320 0.000 0.000 0.303 12 A C -1.679 175.933 177.584 0.046 0.000 1.066 12 A CA -0.510 51.572 52.037 0.075 0.000 0.730 12 A CB 1.689 20.755 19.000 0.110 0.000 1.211 12 A HN 0.543 nan 8.150 nan 0.000 0.439 13 V N 1.609 121.541 119.914 0.031 0.000 2.841 13 V HA 0.447 4.567 4.120 0.000 0.000 0.310 13 V C 0.379 176.466 176.094 -0.012 0.000 1.090 13 V CA -0.599 61.701 62.300 -0.000 0.000 0.930 13 V CB 2.425 34.232 31.823 -0.026 0.000 1.014 13 V HN 0.979 nan 8.190 nan 0.000 0.425 14 S N 3.207 118.893 115.700 -0.024 0.000 2.579 14 S HA 0.367 4.837 4.470 0.000 0.000 0.275 14 S C -0.101 174.469 174.600 -0.049 0.000 1.345 14 S CA -0.315 57.861 58.200 -0.040 0.000 1.031 14 S CB 0.679 63.857 63.200 -0.038 0.000 0.892 14 S HN 0.556 nan 8.310 nan 0.000 0.529 15 L N 2.603 123.790 121.223 -0.059 0.000 2.506 15 L HA 0.351 4.691 4.340 0.000 0.000 0.281 15 L C 1.442 178.278 176.870 -0.056 0.000 1.228 15 L CA 1.838 56.643 54.840 -0.058 0.000 0.850 15 L CB -0.461 41.562 42.059 -0.061 0.000 1.110 15 L HN 0.953 nan 8.230 nan 0.000 0.496 16 G N 2.042 110.805 108.800 -0.062 0.000 2.220 16 G HA2 -0.306 3.654 3.960 0.000 0.000 0.269 16 G HA3 -0.306 3.654 3.960 0.000 0.000 0.269 16 G C 0.549 175.407 174.900 -0.069 0.000 0.977 16 G CA 0.654 45.715 45.100 -0.065 0.000 0.634 16 G HN 0.669 nan 8.290 nan 0.000 0.539 17 E N -0.419 119.740 120.200 -0.067 0.000 2.869 17 E HA 0.527 4.877 4.350 0.000 0.000 0.258 17 E C 0.645 177.193 176.600 -0.086 0.000 1.354 17 E CA -0.840 55.521 56.400 -0.066 0.000 1.065 17 E CB 0.519 30.187 29.700 -0.052 0.000 1.215 17 E HN 0.298 nan 8.360 nan 0.000 0.659 18 R N -0.003 120.447 120.500 -0.083 0.000 2.294 18 R HA 0.507 4.847 4.340 0.000 0.000 0.319 18 R C -1.596 174.640 176.300 -0.106 0.000 0.984 18 R CA -0.282 55.755 56.100 -0.104 0.000 0.861 18 R CB 1.132 31.378 30.300 -0.089 0.000 1.104 18 R HN 0.417 nan 8.270 nan 0.000 0.451 19 A N 3.230 125.963 122.820 -0.145 0.000 2.287 19 A HA 0.472 4.792 4.320 0.000 0.000 0.317 19 A C -0.754 176.722 177.584 -0.179 0.000 1.220 19 A CA -0.663 51.285 52.037 -0.149 0.000 0.835 19 A CB 1.264 20.160 19.000 -0.173 0.000 1.180 19 A HN 0.789 nan 8.150 nan 0.000 0.500 20 T N 0.626 115.097 114.554 -0.139 0.000 2.824 20 T HA 0.739 5.089 4.350 0.000 0.000 0.282 20 T C -0.393 174.236 174.700 -0.119 0.000 0.993 20 T CA -0.331 61.683 62.100 -0.143 0.000 0.967 20 T CB 0.786 69.599 68.868 -0.093 0.000 0.960 20 T HN 0.398 nan 8.240 nan 0.000 0.441 21 I N 2.704 123.174 120.570 -0.166 0.000 2.603 21 I HA 0.466 4.636 4.170 0.000 0.000 0.300 21 I C -0.284 175.857 176.117 0.041 0.000 1.017 21 I CA -1.152 60.102 61.300 -0.077 0.000 1.098 21 I CB 1.870 39.777 38.000 -0.155 0.000 1.279 21 I HN 0.596 nan 8.210 nan 0.000 0.437 22 N N 3.056 121.866 118.700 0.184 0.000 2.319 22 N HA 0.473 5.213 4.740 0.000 0.000 0.305 22 N C -1.564 174.199 175.510 0.422 0.000 1.103 22 N CA -0.379 52.839 53.050 0.280 0.000 0.815 22 N CB 2.487 41.072 38.487 0.164 0.000 1.288 22 N HN 0.482 nan 8.380 nan 0.000 0.493 23 c N 1.220 120.093 118.600 0.455 0.000 2.397 23 c HA 0.453 5.023 4.570 0.000 0.000 0.325 23 c C -0.526 173.747 174.090 0.304 0.000 1.201 23 c CA -0.705 55.833 56.329 0.349 0.000 1.377 23 c CB -0.020 42.631 42.510 0.236 0.000 2.038 23 c HN 0.760 nan 8.230 nan 0.000 0.457 24 K N 3.766 124.284 120.400 0.197 0.000 2.413 24 K HA 0.639 4.959 4.320 0.000 0.000 0.257 24 K C -0.179 176.497 176.600 0.126 0.000 0.946 24 K CA -0.055 56.317 56.287 0.142 0.000 0.823 24 K CB 1.276 33.826 32.500 0.083 0.000 1.109 24 K HN 0.823 nan 8.250 nan 0.000 0.427 25 S N 1.745 117.527 115.700 0.138 0.000 2.578 25 S HA 0.130 4.600 4.470 0.000 0.000 0.283 25 S C 0.909 175.538 174.600 0.048 0.000 1.195 25 S CA -0.417 57.838 58.200 0.091 0.000 1.050 25 S CB 1.600 64.861 63.200 0.101 0.000 1.012 25 S HN 0.669 nan 8.310 nan 0.000 0.511 26 S N 1.430 117.152 115.700 0.036 0.000 2.537 26 S HA 0.013 4.483 4.470 0.000 0.000 0.240 26 S C 0.799 175.404 174.600 0.008 0.000 0.981 26 S CA 0.232 58.446 58.200 0.023 0.000 0.948 26 S CB -1.619 61.597 63.200 0.026 0.000 0.759 26 S HN 2.276 nan 8.310 nan 0.000 0.531 27 S N 2.322 118.020 115.700 -0.002 0.000 3.574 27 S HA -0.272 4.198 4.470 0.000 0.000 0.855 27 S C 0.615 175.207 174.600 -0.013 0.000 1.158 27 S CA 0.931 59.127 58.200 -0.007 0.000 1.026 27 S CB -1.787 61.411 63.200 -0.003 0.000 1.064 27 S HN 2.074 nan 8.310 nan 0.000 0.286 28 N N 1.544 120.224 118.700 -0.033 0.000 2.909 28 N HA -0.416 4.324 4.740 0.000 0.000 0.230 28 N C 0.200 175.633 175.510 -0.129 0.000 0.869 28 N CA 2.979 55.974 53.050 -0.092 0.000 1.071 28 N CB -2.275 36.146 38.487 -0.111 0.000 1.040 28 N HN 2.229 nan 8.380 nan 0.000 0.620 29 N N -0.870 117.790 118.700 -0.066 0.000 2.644 29 N HA -0.232 4.508 4.740 0.000 0.000 0.248 29 N C -1.222 174.232 175.510 -0.093 0.000 1.150 29 N CA 1.703 54.721 53.050 -0.054 0.000 0.727 29 N CB -0.354 38.106 38.487 -0.045 0.000 1.091 29 N HN 0.630 nan 8.380 nan 0.000 0.556 30 K N 0.085 120.376 120.400 -0.181 0.000 2.185 30 K HA 0.287 4.607 4.320 0.000 0.000 0.271 30 K C -0.104 176.474 176.600 -0.036 0.000 1.013 30 K CA -0.285 55.803 56.287 -0.332 0.000 0.943 30 K CB 1.199 33.034 32.500 -1.108 0.000 0.998 30 K HN 0.078 nan 8.250 nan 0.000 0.468 31 S N 2.089 117.797 115.700 0.014 0.000 2.452 31 S HA 0.208 4.678 4.470 0.000 0.000 0.284 31 S C -0.390 174.289 174.600 0.132 0.000 1.171 31 S CA -0.584 57.706 58.200 0.151 0.000 1.064 31 S CB 0.079 63.429 63.200 0.250 0.000 0.967 31 S HN 0.298 nan 8.310 nan 0.000 0.484 32 Y N 3.043 123.298 120.300 -0.075 0.000 2.623 32 Y HA 0.411 4.961 4.550 0.000 0.000 0.341 32 Y C -0.172 175.395 175.900 -0.556 0.000 1.292 32 Y CA -0.506 57.354 58.100 -0.400 0.000 1.840 32 Y CB -0.458 37.759 38.460 -0.404 0.000 1.865 32 Y HN 0.467 nan 8.280 nan 0.000 0.440 33 L N 1.258 122.349 121.223 -0.220 0.000 2.408 33 L HA 0.930 5.270 4.340 0.000 0.000 0.268 33 L C -0.907 175.968 176.870 0.008 0.000 0.986 33 L CA -0.577 54.113 54.840 -0.250 0.000 0.820 33 L CB 1.688 43.255 42.059 -0.821 0.000 1.303 33 L HN 0.241 nan 8.230 nan 0.000 0.411 34 A N 3.052 125.844 122.820 -0.048 0.000 2.454 34 A HA 0.818 5.138 4.320 0.000 0.000 0.302 34 A C -2.167 175.226 177.584 -0.318 0.000 1.079 34 A CA -0.468 51.508 52.037 -0.101 0.000 0.731 34 A CB 0.938 19.847 19.000 -0.151 0.000 1.299 34 A HN 0.694 nan 8.150 nan 0.000 0.413 35 W N 0.101 121.327 121.300 -0.125 0.000 2.632 35 W HA 0.677 5.337 4.660 0.000 0.000 0.328 35 W C -1.135 175.292 176.519 -0.153 0.000 1.044 35 W CA 0.051 57.403 57.345 0.012 0.000 1.225 35 W CB 1.546 31.060 29.460 0.090 0.000 1.396 35 W HN 0.619 nan 8.180 nan 0.000 0.499 36 Y N 0.854 121.437 120.300 0.472 0.000 2.524 36 Y HA 0.392 4.942 4.550 0.000 0.000 0.344 36 Y C -0.095 175.969 175.900 0.274 0.000 1.012 36 Y CA -1.439 56.851 58.100 0.315 0.000 1.068 36 Y CB 1.972 40.594 38.460 0.270 0.000 1.249 36 Y HN 0.294 nan 8.280 nan 0.000 0.468 37 Q N 2.345 122.282 119.800 0.228 0.000 2.322 37 Q HA 0.362 4.702 4.340 0.000 0.000 0.265 37 Q C -1.499 174.471 176.000 -0.050 0.000 0.985 37 Q CA -0.803 54.922 55.803 -0.129 0.000 0.849 37 Q CB 1.599 30.216 28.738 -0.201 0.000 1.274 37 Q HN 0.789 nan 8.270 nan 0.000 0.449 38 Q N 3.731 123.471 119.800 -0.099 0.000 2.327 38 Q HA 0.354 4.694 4.340 0.000 0.000 0.270 38 Q C -1.474 174.493 176.000 -0.056 0.000 1.022 38 Q CA -0.510 55.289 55.803 -0.007 0.000 0.773 38 Q CB 1.408 30.227 28.738 0.135 0.000 1.251 38 Q HN 0.497 nan 8.270 nan 0.000 0.457 39 K N 4.094 124.470 120.400 -0.040 0.000 2.130 39 K HA 0.430 4.750 4.320 0.000 0.000 0.268 39 K C -2.469 174.128 176.600 -0.004 0.000 0.983 39 K CA -2.017 54.255 56.287 -0.025 0.000 0.893 39 K CB 1.128 33.617 32.500 -0.018 0.000 1.066 39 K HN 0.417 nan 8.250 nan 0.000 0.450 40 P HA -0.143 nan 4.420 nan 0.000 0.257 40 P C 0.349 177.652 177.300 0.004 0.000 1.153 40 P CA 1.217 64.325 63.100 0.012 0.000 0.762 40 P CB 0.174 31.885 31.700 0.019 0.000 0.743 41 G N 1.829 110.629 108.800 0.001 0.000 2.176 41 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 41 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 41 G C -0.142 174.751 174.900 -0.012 0.000 1.024 41 G CA -0.211 44.886 45.100 -0.006 0.000 0.755 41 G HN 0.600 nan 8.290 nan 0.000 0.507 42 Q N -0.444 119.348 119.800 -0.014 0.000 2.456 42 Q HA 0.526 4.866 4.340 0.000 0.000 0.283 42 Q C -2.584 173.398 176.000 -0.031 0.000 1.084 42 Q CA -2.067 53.724 55.803 -0.020 0.000 0.801 42 Q CB 2.886 31.616 28.738 -0.014 0.000 1.434 42 Q HN 0.206 nan 8.270 nan 0.000 0.419 43 P HA 0.176 nan 4.420 nan 0.000 0.272 43 P C -2.581 174.696 177.300 -0.039 0.000 1.223 43 P CA -1.308 61.758 63.100 -0.058 0.000 0.784 43 P CB -0.345 31.324 31.700 -0.052 0.000 0.923 44 P HA 0.146 nan 4.420 nan 0.000 0.266 44 P C -0.230 177.127 177.300 0.096 0.000 1.195 44 P CA 0.316 63.422 63.100 0.011 0.000 0.768 44 P CB 0.368 31.994 31.700 -0.123 0.000 0.838 45 K N 2.638 123.127 120.400 0.148 0.000 2.221 45 K HA 0.396 4.716 4.320 0.000 0.000 0.258 45 K C -0.722 176.000 176.600 0.202 0.000 0.944 45 K CA -1.009 55.356 56.287 0.131 0.000 0.823 45 K CB 0.696 33.213 32.500 0.028 0.000 1.113 45 K HN 0.257 nan 8.250 nan 0.000 0.431 46 L N 5.559 126.867 121.223 0.141 0.000 2.410 46 L HA 0.142 4.482 4.340 0.000 0.000 0.273 46 L C -0.136 176.675 176.870 -0.097 0.000 1.152 46 L CA 0.601 55.387 54.840 -0.090 0.000 0.855 46 L CB 0.484 42.470 42.059 -0.120 0.000 1.129 46 L HN 0.878 nan 8.230 nan 0.000 0.463 47 L N 4.845 125.995 121.223 -0.123 0.000 2.541 47 L HA 0.336 4.676 4.340 0.000 0.000 0.187 47 L C -0.071 176.783 176.870 -0.026 0.000 1.098 47 L CA -0.051 54.735 54.840 -0.090 0.000 0.846 47 L CB 0.162 42.178 42.059 -0.073 0.000 1.151 47 L HN 0.434 nan 8.230 nan 0.000 0.492 48 I N -0.234 120.351 120.570 0.024 0.000 2.608 48 I HA 0.304 4.474 4.170 0.000 0.000 0.295 48 I C -1.090 175.059 176.117 0.054 0.000 1.049 48 I CA -0.624 60.707 61.300 0.051 0.000 1.063 48 I CB 1.761 39.888 38.000 0.212 0.000 1.248 48 I HN 0.046 nan 8.210 nan 0.000 0.424 49 Y N 1.663 121.946 120.300 -0.029 0.000 2.602 49 Y HA 0.592 5.142 4.550 0.000 0.000 0.342 49 Y C -0.600 175.380 175.900 0.133 0.000 1.029 49 Y CA -1.473 56.591 58.100 -0.061 0.000 1.080 49 Y CB 0.806 39.084 38.460 -0.304 0.000 1.284 49 Y HN 0.565 nan 8.280 nan 0.000 0.485 50 W N 1.744 123.182 121.300 0.229 0.000 5.770 50 W HA -0.263 4.397 4.660 0.000 0.000 0.389 50 W C 1.124 177.630 176.519 -0.023 0.000 1.469 50 W CA 2.422 59.780 57.345 0.021 0.000 0.975 50 W CB -1.873 27.598 29.460 0.018 0.000 2.622 50 W HN 1.601 nan 8.180 nan 0.000 1.500 51 A N -2.437 120.493 122.820 0.183 0.000 3.261 51 A HA -0.388 3.932 4.320 0.000 0.000 0.240 51 A C 1.607 179.320 177.584 0.215 0.000 0.644 51 A CA 3.581 55.716 52.037 0.163 0.000 1.228 51 A CB -1.916 17.207 19.000 0.205 0.000 1.281 51 A HN 1.523 nan 8.150 nan 0.000 0.685 52 S N -2.688 113.088 115.700 0.127 0.000 2.820 52 S HA 0.421 4.891 4.470 0.000 0.000 0.265 52 S C 0.185 174.766 174.600 -0.032 0.000 1.043 52 S CA 0.902 59.147 58.200 0.074 0.000 1.245 52 S CB 0.141 63.394 63.200 0.087 0.000 1.187 52 S HN 0.935 nan 8.310 nan 0.000 0.673 53 T N 3.508 117.952 114.554 -0.184 0.000 2.771 53 T HA 0.413 4.763 4.350 0.000 0.000 0.291 53 T C -0.080 174.388 174.700 -0.386 0.000 0.954 53 T CA -0.389 61.492 62.100 -0.365 0.000 1.045 53 T CB 0.860 69.295 68.868 -0.721 0.000 0.917 53 T HN 0.255 nan 8.240 nan 0.000 0.484 54 R N 2.628 123.028 120.500 -0.166 0.000 2.489 54 R HA 0.112 4.452 4.340 0.000 0.000 0.287 54 R C 0.707 176.995 176.300 -0.020 0.000 1.053 54 R CA -0.417 55.642 56.100 -0.068 0.000 1.036 54 R CB 0.489 30.790 30.300 0.002 0.000 0.966 54 R HN 0.562 nan 8.270 nan 0.000 0.432 55 E N 1.088 121.318 120.200 0.049 0.000 2.418 55 E HA -0.070 4.280 4.350 0.000 0.000 0.261 55 E C -0.303 176.335 176.600 0.064 0.000 1.070 55 E CA 0.232 56.706 56.400 0.123 0.000 0.931 55 E CB 0.996 30.735 29.700 0.065 0.000 0.954 55 E HN 0.422 nan 8.360 nan 0.000 0.439 56 S N 1.031 116.770 115.700 0.065 0.000 2.596 56 S HA 0.161 4.631 4.470 0.000 0.000 0.298 56 S C 1.021 175.632 174.600 0.019 0.000 1.255 56 S CA 1.118 59.340 58.200 0.036 0.000 1.083 56 S CB -0.395 62.819 63.200 0.024 0.000 0.837 56 S HN 0.691 nan 8.310 nan 0.000 0.499 57 G N 3.041 111.853 108.800 0.021 0.000 2.194 57 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 57 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 57 G C 0.065 174.974 174.900 0.015 0.000 0.987 57 G CA -0.036 45.074 45.100 0.016 0.000 0.635 57 G HN 0.986 nan 8.290 nan 0.000 0.520 58 V N 3.996 123.916 119.914 0.009 0.000 2.455 58 V HA 0.389 4.509 4.120 0.000 0.000 0.273 58 V C -0.981 175.165 176.094 0.088 0.000 1.045 58 V CA -1.183 61.115 62.300 -0.003 0.000 0.976 58 V CB 1.043 32.830 31.823 -0.061 0.000 0.993 58 V HN 0.288 nan 8.190 nan 0.000 0.475 59 P HA 0.036 nan 4.420 nan 0.000 0.265 59 P C 0.134 177.570 177.300 0.226 0.000 1.187 59 P CA -0.093 63.126 63.100 0.198 0.000 0.766 59 P CB 0.639 32.487 31.700 0.247 0.000 0.820 60 D N 3.016 123.484 120.400 0.113 0.000 2.378 60 D HA -0.138 4.502 4.640 0.000 0.000 0.227 60 D C 1.432 177.752 176.300 0.034 0.000 1.012 60 D CA 0.485 54.531 54.000 0.076 0.000 0.905 60 D CB -0.402 40.420 40.800 0.037 0.000 0.895 60 D HN 0.550 nan 8.370 nan 0.000 0.532 61 R N 0.049 120.542 120.500 -0.011 0.000 2.235 61 R HA 0.017 4.357 4.340 0.000 0.000 0.213 61 R C 0.084 176.217 176.300 -0.278 0.000 1.059 61 R CA 0.128 56.126 56.100 -0.171 0.000 0.997 61 R CB -0.536 29.605 30.300 -0.265 0.000 0.884 61 R HN 0.007 nan 8.270 nan 0.000 0.462 62 F N 2.146 122.065 119.950 -0.052 0.000 2.411 62 F HA 0.285 4.812 4.527 0.000 0.000 0.350 62 F C 0.360 176.112 175.800 -0.080 0.000 1.114 62 F CA -0.217 57.736 58.000 -0.078 0.000 1.135 62 F CB 1.680 40.655 39.000 -0.041 0.000 1.120 62 F HN 0.080 nan 8.300 nan 0.000 0.495 63 S N 1.928 117.653 115.700 0.042 0.000 2.535 63 S HA 0.815 5.285 4.470 0.000 0.000 0.272 63 S C -0.842 173.732 174.600 -0.044 0.000 1.149 63 S CA -0.824 57.380 58.200 0.006 0.000 0.888 63 S CB 1.472 64.666 63.200 -0.010 0.000 1.110 63 S HN 0.919 nan 8.310 nan 0.000 0.463 64 G N 0.946 109.752 108.800 0.010 0.000 2.452 64 G HA2 0.693 4.653 3.960 0.000 0.000 0.324 64 G HA3 0.693 4.653 3.960 0.000 0.000 0.324 64 G C -0.384 174.593 174.900 0.128 0.000 1.214 64 G CA -0.355 44.782 45.100 0.062 0.000 0.947 64 G HN 1.484 nan 8.290 nan 0.000 0.478 65 S N 0.149 115.954 115.700 0.174 0.000 2.709 65 S HA 0.981 5.451 4.470 0.000 0.000 0.302 65 S C 0.163 174.942 174.600 0.298 0.000 1.127 65 S CA 0.115 58.422 58.200 0.178 0.000 0.905 65 S CB 1.888 65.143 63.200 0.091 0.000 1.151 65 S HN 2.549 nan 8.310 nan 0.000 0.510 66 G N -0.231 108.695 108.800 0.210 0.000 2.408 66 G HA2 0.383 4.343 3.960 0.000 0.000 0.682 66 G HA3 0.383 4.343 3.960 0.000 0.000 0.682 66 G C -0.651 174.334 174.900 0.141 0.000 1.303 66 G CA -0.193 44.972 45.100 0.109 0.000 0.966 66 G HN 1.725 nan 8.290 nan 0.000 0.560 67 S N -1.156 114.429 115.700 -0.192 0.000 2.556 67 S HA 0.732 5.202 4.470 0.000 0.000 0.280 67 S C 0.975 175.430 174.600 -0.242 0.000 1.141 67 S CA 1.385 59.578 58.200 -0.012 0.000 0.883 67 S CB 0.911 64.113 63.200 0.003 0.000 1.103 67 S HN 2.947 nan 8.310 nan 0.000 0.453 68 G N 3.320 112.132 108.800 0.021 0.000 3.879 68 G HA2 -0.332 3.628 3.960 0.000 0.000 0.318 68 G HA3 -0.332 3.628 3.960 0.000 0.000 0.318 68 G C 0.988 175.853 174.900 -0.058 0.000 1.344 68 G CA 1.262 46.343 45.100 -0.033 0.000 1.024 68 G HN 1.098 nan 8.290 nan 0.000 0.681 69 T N 0.886 115.272 114.554 -0.281 0.000 3.018 69 T HA 0.338 4.688 4.350 0.000 0.000 0.246 69 T C -0.095 174.379 174.700 -0.376 0.000 1.026 69 T CA 1.044 63.032 62.100 -0.188 0.000 1.081 69 T CB 0.212 69.017 68.868 -0.104 0.000 0.970 69 T HN 0.437 nan 8.240 nan 0.000 0.475 70 D N 0.678 120.654 120.400 -0.706 0.000 2.278 70 D HA 0.620 5.260 4.640 0.000 0.000 0.245 70 D C -1.022 174.756 176.300 -0.870 0.000 1.052 70 D CA -0.261 53.427 54.000 -0.519 0.000 0.834 70 D CB 1.103 41.758 40.800 -0.242 0.000 1.194 70 D HN 0.121 nan 8.370 nan 0.000 0.481 71 F N -0.284 119.749 119.950 0.137 0.000 2.629 71 F HA 0.632 5.159 4.527 0.000 0.000 0.316 71 F C 0.325 176.303 175.800 0.297 0.000 1.081 71 F CA -0.951 57.183 58.000 0.223 0.000 0.954 71 F CB 2.149 41.316 39.000 0.278 0.000 1.337 71 F HN 0.103 nan 8.300 nan 0.000 0.474 72 T N -0.143 114.693 114.554 0.469 0.000 2.933 72 T HA 0.664 5.014 4.350 0.000 0.000 0.305 72 T C -1.806 172.883 174.700 -0.019 0.000 1.092 72 T CA -0.717 61.525 62.100 0.236 0.000 1.008 72 T CB 1.686 70.599 68.868 0.074 0.000 1.102 72 T HN 0.641 nan 8.240 nan 0.000 0.469 73 L N 3.127 124.013 121.223 -0.560 0.000 2.289 73 L HA 0.796 5.136 4.340 0.000 0.000 0.285 73 L C 0.155 176.749 176.870 -0.460 0.000 1.049 73 L CA 0.255 54.578 54.840 -0.861 0.000 0.804 73 L CB 1.556 42.597 42.059 -1.697 0.000 1.195 73 L HN 1.120 nan 8.230 nan 0.000 0.428 74 T N 4.358 118.721 114.554 -0.317 0.000 2.861 74 T HA 0.641 4.991 4.350 0.000 0.000 0.287 74 T C -0.507 174.028 174.700 -0.275 0.000 1.003 74 T CA -0.579 61.368 62.100 -0.256 0.000 0.977 74 T CB 0.738 69.507 68.868 -0.166 0.000 0.996 74 T HN 0.467 nan 8.240 nan 0.000 0.448 75 I N 4.631 125.003 120.570 -0.330 0.000 2.328 75 I HA 0.218 4.388 4.170 0.000 0.000 0.287 75 I C 1.659 177.592 176.117 -0.308 0.000 1.012 75 I CA -0.842 60.193 61.300 -0.443 0.000 1.195 75 I CB 1.719 39.387 38.000 -0.553 0.000 1.350 75 I HN 0.939 nan 8.210 nan 0.000 0.464 76 S N 3.739 119.281 115.700 -0.263 0.000 2.345 76 S HA -0.108 4.362 4.470 0.000 0.000 0.220 76 S C 1.003 175.506 174.600 -0.161 0.000 1.031 76 S CA 0.779 58.874 58.200 -0.175 0.000 0.996 76 S CB -0.174 62.945 63.200 -0.135 0.000 0.882 76 S HN 0.684 nan 8.310 nan 0.000 0.445 77 S N 1.574 117.166 115.700 -0.180 0.000 2.667 77 S HA 0.580 5.050 4.470 0.000 0.000 0.304 77 S C -0.699 173.801 174.600 -0.167 0.000 1.135 77 S CA -0.918 57.196 58.200 -0.144 0.000 1.125 77 S CB 0.733 63.871 63.200 -0.104 0.000 0.996 77 S HN 0.334 nan 8.310 nan 0.000 0.474 78 L N 4.107 125.239 121.223 -0.152 0.000 2.499 78 L HA 0.270 4.610 4.340 0.000 0.000 0.273 78 L C 0.129 176.947 176.870 -0.087 0.000 1.195 78 L CA 1.154 55.913 54.840 -0.136 0.000 0.882 78 L CB 0.342 42.340 42.059 -0.101 0.000 1.133 78 L HN 0.699 nan 8.230 nan 0.000 0.483 79 Q N 3.748 123.510 119.800 -0.063 0.000 2.297 79 Q HA 0.422 4.762 4.340 0.000 0.000 0.268 79 Q C 0.828 176.827 176.000 -0.002 0.000 1.045 79 Q CA -0.049 55.738 55.803 -0.027 0.000 0.861 79 Q CB 1.478 30.212 28.738 -0.007 0.000 1.344 79 Q HN 0.783 nan 8.270 nan 0.000 0.452 80 A N 1.590 124.405 122.820 -0.009 0.000 1.986 80 A HA -0.224 4.096 4.320 0.000 0.000 0.220 80 A C 1.471 179.063 177.584 0.014 0.000 1.171 80 A CA 1.986 54.016 52.037 -0.011 0.000 0.640 80 A CB -0.311 18.673 19.000 -0.027 0.000 0.811 80 A HN 0.754 nan 8.150 nan 0.000 0.451 81 E N -0.339 119.882 120.200 0.035 0.000 2.489 81 E HA -0.056 4.294 4.350 0.000 0.000 0.193 81 E C -0.293 176.373 176.600 0.110 0.000 1.057 81 E CA 0.571 57.005 56.400 0.057 0.000 0.866 81 E CB -0.249 29.484 29.700 0.056 0.000 0.916 81 E HN 0.493 nan 8.360 nan 0.000 0.500 82 D N 1.653 122.134 120.400 0.135 0.000 2.328 82 D HA 0.019 4.659 4.640 0.000 0.000 0.221 82 D C 0.611 177.071 176.300 0.266 0.000 1.072 82 D CA 0.087 54.240 54.000 0.254 0.000 0.850 82 D CB 0.638 41.574 40.800 0.225 0.000 0.922 82 D HN 0.144 nan 8.370 nan 0.000 0.516 83 V N -0.953 119.053 119.914 0.154 0.000 2.508 83 V HA 0.710 4.830 4.120 0.000 0.000 0.281 83 V C 0.225 176.384 176.094 0.107 0.000 1.041 83 V CA -0.614 61.772 62.300 0.143 0.000 1.016 83 V CB 0.506 32.377 31.823 0.079 0.000 0.984 83 V HN 0.118 nan 8.190 nan 0.000 0.478 84 A N 3.976 126.863 122.820 0.112 0.000 0.000 84 A HA 0.751 5.071 4.320 0.000 0.000 0.000 84 A C -0.987 176.556 177.584 -0.069 0.000 0.000 84 A CA -0.407 51.594 52.037 -0.060 0.000 0.000 84 A CB 1.132 19.963 19.000 -0.283 0.000 0.000 84 A HN 1.246 nan 8.150 nan 0.000 0.000 85 V N 0.732 120.548 119.914 -0.163 0.000 2.439 85 V HA 0.481 4.601 4.120 0.000 0.000 0.282 85 V C -1.166 174.725 176.094 -0.338 0.000 1.039 85 V CA -0.087 62.109 62.300 -0.173 0.000 0.913 85 V CB 0.806 32.519 31.823 -0.183 0.000 0.983 85 V HN 0.652 nan 8.190 nan 0.000 0.460 86 Y N 3.846 124.089 120.300 -0.096 0.000 2.341 86 Y HA 0.583 5.133 4.550 0.000 0.000 0.337 86 Y C -0.468 175.462 175.900 0.050 0.000 1.014 86 Y CA -0.442 57.711 58.100 0.088 0.000 1.111 86 Y CB 1.490 40.048 38.460 0.163 0.000 1.194 86 Y HN 0.528 nan 8.280 nan 0.000 0.462 87 Y N 2.284 122.907 120.300 0.538 0.000 2.341 87 Y HA 0.457 5.007 4.550 0.000 0.000 0.338 87 Y C 0.141 176.299 175.900 0.429 0.000 0.965 87 Y CA -1.233 57.136 58.100 0.449 0.000 1.108 87 Y CB 1.233 39.907 38.460 0.357 0.000 1.180 87 Y HN 0.743 nan 8.280 nan 0.000 0.458 88 c N 2.579 121.287 118.600 0.181 0.000 2.398 88 c HA 0.741 5.311 4.570 0.000 0.000 0.364 88 c C -0.468 173.577 174.090 -0.075 0.000 1.219 88 c CA -0.515 55.537 56.329 -0.461 0.000 2.312 88 c CB 1.170 42.983 42.510 -1.162 0.000 2.428 88 c HN 0.884 nan 8.230 nan 0.000 0.564 89 Q N 1.608 121.299 119.800 -0.182 0.000 2.315 89 Q HA 0.408 4.748 4.340 0.000 0.000 0.273 89 Q C -1.485 174.423 176.000 -0.154 0.000 1.053 89 Q CA -0.091 55.574 55.803 -0.230 0.000 0.817 89 Q CB 2.163 30.651 28.738 -0.416 0.000 1.326 89 Q HN 0.963 nan 8.270 nan 0.000 0.423 90 Q N 2.367 122.082 119.800 -0.141 0.000 2.256 90 Q HA 0.283 4.623 4.340 0.000 0.000 0.254 90 Q C -1.065 174.989 176.000 0.090 0.000 0.916 90 Q CA -0.123 55.655 55.803 -0.042 0.000 0.932 90 Q CB 0.379 29.090 28.738 -0.045 0.000 1.207 90 Q HN 0.632 nan 8.270 nan 0.000 0.426 91 Y N 0.906 121.244 120.300 0.063 0.000 2.722 91 Y HA 0.367 4.917 4.550 0.000 0.000 0.314 91 Y C -0.277 175.769 175.900 0.244 0.000 1.008 91 Y CA -1.074 57.092 58.100 0.109 0.000 1.294 91 Y CB -0.108 38.404 38.460 0.088 0.000 1.231 91 Y HN 0.755 nan 8.280 nan 0.000 0.558 92 Y N 1.784 122.053 120.300 -0.050 0.000 2.239 92 Y HA 0.248 4.798 4.550 0.000 0.000 0.293 92 Y C 0.856 176.681 175.900 -0.126 0.000 1.126 92 Y CA 0.745 58.748 58.100 -0.163 0.000 1.128 92 Y CB 0.289 38.669 38.460 -0.134 0.000 1.066 92 Y HN 0.237 nan 8.280 nan 0.000 0.516 93 S N 0.631 116.370 115.700 0.064 0.000 2.542 93 S HA 0.796 5.266 4.470 0.000 0.000 0.293 93 S C -0.706 173.905 174.600 0.018 0.000 1.089 93 S CA -0.556 57.630 58.200 -0.023 0.000 0.961 93 S CB 1.604 64.828 63.200 0.040 0.000 1.062 93 S HN 0.543 nan 8.310 nan 0.000 0.483 94 A N 3.179 125.996 122.820 -0.005 0.000 2.354 94 A HA 0.721 5.041 4.320 0.000 0.000 0.269 94 A C -1.865 175.728 177.584 0.015 0.000 1.109 94 A CA -1.317 50.725 52.037 0.008 0.000 0.800 94 A CB -0.629 18.371 19.000 -0.000 0.000 1.045 94 A HN 0.823 nan 8.150 nan 0.000 0.489 95 P HA 0.348 nan 4.420 nan 0.000 0.282 95 P C -0.651 176.661 177.300 0.020 0.000 1.249 95 P CA -0.385 62.727 63.100 0.021 0.000 0.806 95 P CB 0.679 32.395 31.700 0.025 0.000 0.984 96 L N 2.202 123.433 121.223 0.013 0.000 2.490 96 L HA 0.221 4.561 4.340 0.000 0.000 0.274 96 L C 1.128 177.962 176.870 -0.060 0.000 1.201 96 L CA 0.423 55.247 54.840 -0.027 0.000 0.869 96 L CB 0.001 42.034 42.059 -0.045 0.000 1.123 96 L HN 0.598 nan 8.230 nan 0.000 0.484 97 T N -0.903 113.573 114.554 -0.130 0.000 2.896 97 T HA 0.679 5.029 4.350 0.000 0.000 0.297 97 T C -0.736 173.831 174.700 -0.222 0.000 1.108 97 T CA -0.738 61.320 62.100 -0.070 0.000 1.004 97 T CB 1.717 70.596 68.868 0.020 0.000 1.159 97 T HN 0.155 nan 8.240 nan 0.000 0.499 98 F N 0.201 120.156 119.950 0.008 0.000 2.538 98 F HA 0.703 5.230 4.527 0.000 0.000 0.325 98 F C 1.206 177.053 175.800 0.079 0.000 1.066 98 F CA -0.570 57.443 58.000 0.023 0.000 0.946 98 F CB 1.796 40.758 39.000 -0.064 0.000 1.199 98 F HN 1.028 nan 8.300 nan 0.000 0.473 99 G N 0.135 109.120 108.800 0.309 0.000 2.634 99 G HA2 0.367 4.327 3.960 0.000 0.000 0.255 99 G HA3 0.367 4.327 3.960 0.000 0.000 0.255 99 G C 0.944 176.064 174.900 0.367 0.000 1.205 99 G CA -0.254 45.004 45.100 0.263 0.000 0.884 99 G HN 0.956 nan 8.290 nan 0.000 0.549 100 G N -1.192 107.766 108.800 0.264 0.000 2.848 100 G HA2 0.475 4.435 3.960 0.000 0.000 0.208 100 G HA3 0.475 4.435 3.960 0.000 0.000 0.208 100 G C 0.999 176.046 174.900 0.246 0.000 1.152 100 G CA 0.895 46.151 45.100 0.260 0.000 0.789 100 G HN 1.935 nan 8.290 nan 0.000 0.531 101 G N -1.399 107.484 108.800 0.138 0.000 2.767 101 G HA2 0.039 3.999 3.960 0.000 0.000 0.686 101 G HA3 0.039 3.999 3.960 0.000 0.000 0.686 101 G C -0.453 174.385 174.900 -0.103 0.000 1.213 101 G CA -0.301 44.587 45.100 -0.353 0.000 0.803 101 G HN 0.527 nan 8.290 nan 0.000 0.603 102 T N 2.729 117.253 114.554 -0.051 0.000 2.807 102 T HA 0.521 4.871 4.350 0.000 0.000 0.279 102 T C 0.331 175.075 174.700 0.072 0.000 0.993 102 T CA -0.583 61.553 62.100 0.059 0.000 0.970 102 T CB 1.537 70.488 68.868 0.137 0.000 0.950 102 T HN 0.676 nan 8.240 nan 0.000 0.441 103 K N 3.513 123.953 120.400 0.067 0.000 2.262 103 K HA 0.454 4.774 4.320 0.000 0.000 0.282 103 K C -0.945 175.732 176.600 0.128 0.000 1.066 103 K CA -0.453 55.887 56.287 0.088 0.000 0.901 103 K CB 0.550 33.089 32.500 0.065 0.000 1.089 103 K HN 0.329 nan 8.250 nan 0.000 0.476 104 V N 5.716 125.746 119.914 0.193 0.000 2.333 104 V HA 0.209 4.330 4.120 0.000 0.000 0.274 104 V C -0.095 176.090 176.094 0.152 0.000 1.028 104 V CA -0.531 61.873 62.300 0.174 0.000 0.851 104 V CB 0.999 32.958 31.823 0.228 0.000 1.000 104 V HN 0.799 nan 8.190 nan 0.000 0.456 105 E N 4.413 124.689 120.200 0.126 0.000 2.249 105 E HA 0.577 4.927 4.350 0.000 0.000 0.263 105 E C -0.921 175.744 176.600 0.110 0.000 0.950 105 E CA -0.974 55.509 56.400 0.139 0.000 0.827 105 E CB 2.635 32.452 29.700 0.194 0.000 1.220 105 E HN 0.358 nan 8.360 nan 0.000 0.411 106 I N 1.255 121.886 120.570 0.101 0.000 2.499 106 I HA 0.187 4.357 4.170 0.000 0.000 0.296 106 I C 0.254 176.414 176.117 0.071 0.000 0.992 106 I CA -0.481 60.846 61.300 0.045 0.000 1.297 106 I CB 0.999 38.986 38.000 -0.021 0.000 1.410 106 I HN 0.249 nan 8.210 nan 0.000 0.507 107 K N 6.156 126.560 120.400 0.006 0.000 2.281 107 K HA 0.406 4.726 4.320 0.000 0.000 0.272 107 K C -0.334 176.136 176.600 -0.217 0.000 1.048 107 K CA -0.493 55.779 56.287 -0.026 0.000 0.898 107 K CB 1.190 33.705 32.500 0.025 0.000 1.128 107 K HN 0.509 nan 8.250 nan 0.000 0.460 108 R N 0.462 120.613 120.500 -0.583 0.000 2.797 108 R HA 0.313 4.653 4.340 0.000 0.000 0.251 108 R C 0.040 176.090 176.300 -0.416 0.000 1.107 108 R CA -0.725 55.033 56.100 -0.569 0.000 1.084 108 R CB 1.402 31.149 30.300 -0.923 0.000 1.205 108 R HN 0.590 nan 8.270 nan 0.000 0.515 109 T N -1.551 112.873 114.554 -0.217 0.000 2.899 109 T HA 0.106 4.456 4.350 0.000 0.000 0.295 109 T C 0.642 175.351 174.700 0.016 0.000 1.033 109 T CA -0.782 61.279 62.100 -0.066 0.000 1.084 109 T CB 1.074 69.927 68.868 -0.025 0.000 0.979 109 T HN 0.300 nan 8.240 nan 0.000 0.532 110 V N 1.315 121.324 119.914 0.158 0.000 2.720 110 V HA 0.407 4.527 4.120 0.000 0.000 0.307 110 V C 0.239 176.475 176.094 0.237 0.000 1.071 110 V CA 0.393 62.868 62.300 0.291 0.000 1.199 110 V CB -0.440 31.514 31.823 0.219 0.000 0.900 110 V HN 1.326 nan 8.190 nan 0.000 0.494 111 A N 6.348 129.369 122.820 0.334 0.000 2.398 111 A HA 0.873 5.193 4.320 0.000 0.000 0.301 111 A C -0.111 177.605 177.584 0.221 0.000 1.041 111 A CA -0.191 51.983 52.037 0.228 0.000 0.711 111 A CB 1.495 20.605 19.000 0.183 0.000 1.240 111 A HN 1.968 nan 8.150 nan 0.000 0.420 112 A N 4.005 126.895 122.820 0.116 0.000 2.425 112 A HA 0.680 5.000 4.320 0.000 0.000 0.249 112 A C -2.166 175.390 177.584 -0.046 0.000 1.084 112 A CA -1.186 50.853 52.037 0.005 0.000 0.781 112 A CB -0.295 18.713 19.000 0.014 0.000 1.019 112 A HN 0.612 nan 8.150 nan 0.000 0.490 113 P HA 0.194 nan 4.420 nan 0.000 0.278 113 P C -0.473 176.734 177.300 -0.156 0.000 1.238 113 P CA -0.175 62.853 63.100 -0.120 0.000 0.794 113 P CB 1.077 32.536 31.700 -0.401 0.000 0.955 114 S N 1.102 116.712 115.700 -0.149 0.000 2.513 114 S HA 0.295 4.765 4.470 0.000 0.000 0.276 114 S C 0.118 174.332 174.600 -0.643 0.000 1.254 114 S CA -0.504 57.478 58.200 -0.364 0.000 1.053 114 S CB 0.383 63.414 63.200 -0.281 0.000 0.958 114 S HN 0.213 nan 8.310 nan 0.000 0.491 115 V N 5.107 124.580 119.914 -0.735 0.000 2.384 115 V HA 0.532 4.652 4.120 0.000 0.000 0.287 115 V C -0.785 174.880 176.094 -0.716 0.000 1.020 115 V CA -0.514 61.427 62.300 -0.599 0.000 0.850 115 V CB 0.431 32.059 31.823 -0.326 0.000 0.987 115 V HN 0.773 nan 8.190 nan 0.000 0.436 116 F N 4.511 124.445 119.950 -0.026 0.000 2.546 116 F HA 0.683 5.210 4.527 0.000 0.000 0.320 116 F C -0.122 175.601 175.800 -0.128 0.000 1.076 116 F CA -0.766 57.160 58.000 -0.123 0.000 0.928 116 F CB 2.189 41.094 39.000 -0.157 0.000 1.189 116 F HN 0.311 nan 8.300 nan 0.000 0.465 117 I N 2.285 122.827 120.570 -0.047 0.000 2.569 117 I HA 0.521 4.691 4.170 0.000 0.000 0.296 117 I C -1.645 174.331 176.117 -0.236 0.000 1.028 117 I CA -0.719 60.615 61.300 0.056 0.000 1.082 117 I CB 1.590 39.749 38.000 0.265 0.000 1.264 117 I HN 0.456 nan 8.210 nan 0.000 0.429 118 F N 7.808 127.857 119.950 0.166 0.000 2.445 118 F HA 0.494 5.021 4.527 0.000 0.000 0.348 118 F C -2.131 173.621 175.800 -0.080 0.000 1.125 118 F CA -2.112 55.892 58.000 0.007 0.000 0.983 118 F CB 1.130 40.145 39.000 0.024 0.000 1.198 118 F HN 0.231 nan 8.300 nan 0.000 0.436 119 P HA 0.111 nan 4.420 nan 0.000 0.272 119 P C -2.502 174.727 177.300 -0.118 0.000 1.240 119 P CA -1.171 61.736 63.100 -0.322 0.000 0.791 119 P CB -0.065 31.213 31.700 -0.704 0.000 0.978 120 P HA -0.004 nan 4.420 nan 0.000 0.269 120 P C 0.150 177.381 177.300 -0.115 0.000 1.215 120 P CA 0.217 63.200 63.100 -0.194 0.000 0.780 120 P CB 0.205 31.664 31.700 -0.401 0.000 0.898 121 S N -0.580 115.065 115.700 -0.090 0.000 2.603 121 S HA 0.269 4.739 4.470 0.000 0.000 0.268 121 S C 1.431 176.004 174.600 -0.045 0.000 1.317 121 S CA 0.181 58.348 58.200 -0.056 0.000 1.012 121 S CB -0.108 63.062 63.200 -0.051 0.000 0.926 121 S HN 0.558 nan 8.310 nan 0.000 0.539 122 D N 0.986 121.372 120.400 -0.023 0.000 2.117 122 D HA -0.002 4.638 4.640 0.000 0.000 0.197 122 D C 2.212 178.502 176.300 -0.017 0.000 0.987 122 D CA 1.911 55.905 54.000 -0.009 0.000 0.829 122 D CB -1.668 39.132 40.800 -0.000 0.000 0.961 122 D HN 0.940 nan 8.370 nan 0.000 0.460 123 E N -0.091 120.095 120.200 -0.022 0.000 2.114 123 E HA -0.311 4.039 4.350 0.000 0.000 0.199 123 E C 2.027 178.609 176.600 -0.031 0.000 1.008 123 E CA 1.882 58.268 56.400 -0.024 0.000 0.810 123 E CB -0.898 28.786 29.700 -0.027 0.000 0.739 123 E HN 0.783 nan 8.360 nan 0.000 0.456 124 Q N -0.914 118.859 119.800 -0.045 0.000 2.163 124 Q HA 0.076 4.416 4.340 0.000 0.000 0.198 124 Q C 2.438 178.406 176.000 -0.054 0.000 0.954 124 Q CA 0.657 56.427 55.803 -0.056 0.000 0.851 124 Q CB -0.047 28.644 28.738 -0.080 0.000 0.928 124 Q HN 0.598 nan 8.270 nan 0.000 0.459 125 L N 0.920 122.113 121.223 -0.051 0.000 2.131 125 L HA -0.183 4.157 4.340 0.000 0.000 0.210 125 L C 2.100 178.967 176.870 -0.005 0.000 1.092 125 L CA 0.866 55.690 54.840 -0.027 0.000 0.759 125 L CB -0.256 41.805 42.059 0.002 0.000 0.903 125 L HN 0.073 nan 8.230 nan 0.000 0.435 126 K N 0.016 120.412 120.400 -0.007 0.000 2.520 126 K HA -0.071 4.249 4.320 0.000 0.000 0.197 126 K C 1.493 178.091 176.600 -0.004 0.000 1.043 126 K CA 1.112 57.398 56.287 -0.001 0.000 0.944 126 K CB -0.367 32.130 32.500 -0.004 0.000 0.770 126 K HN 0.437 nan 8.250 nan 0.000 0.480 127 S N -2.019 113.674 115.700 -0.011 0.000 2.855 127 S HA 0.388 4.858 4.470 0.000 0.000 0.249 127 S C 1.049 175.642 174.600 -0.012 0.000 1.033 127 S CA 0.031 58.224 58.200 -0.012 0.000 1.038 127 S CB 0.670 63.859 63.200 -0.018 0.000 0.960 127 S HN 0.297 nan 8.310 nan 0.000 0.548 128 G N 0.693 109.490 108.800 -0.006 0.000 2.176 128 G HA2 -0.233 3.727 3.960 0.000 0.000 0.253 128 G HA3 -0.233 3.727 3.960 0.000 0.000 0.253 128 G C 0.132 175.026 174.900 -0.009 0.000 0.979 128 G CA 0.291 45.391 45.100 0.001 0.000 0.641 128 G HN 0.677 nan 8.290 nan 0.000 0.530 129 T N 0.268 114.802 114.554 -0.033 0.000 2.912 129 T HA 0.771 5.121 4.350 0.000 0.000 0.288 129 T C -0.134 174.496 174.700 -0.116 0.000 1.030 129 T CA 0.377 62.442 62.100 -0.059 0.000 1.020 129 T CB 2.018 70.851 68.868 -0.060 0.000 1.056 129 T HN 1.478 nan 8.240 nan 0.000 0.480 130 A N 1.877 124.594 122.820 -0.172 0.000 2.410 130 A HA 0.663 4.983 4.320 0.000 0.000 0.289 130 A C -0.199 177.186 177.584 -0.331 0.000 1.200 130 A CA -0.655 51.170 52.037 -0.353 0.000 0.751 130 A CB 0.871 19.505 19.000 -0.611 0.000 1.161 130 A HN 0.622 nan 8.150 nan 0.000 0.459 131 S N 1.098 116.631 115.700 -0.277 0.000 2.457 131 S HA 0.533 5.003 4.470 0.000 0.000 0.289 131 S C -0.080 174.383 174.600 -0.228 0.000 1.163 131 S CA -0.393 57.672 58.200 -0.225 0.000 1.078 131 S CB 1.174 64.289 63.200 -0.142 0.000 0.987 131 S HN 0.590 nan 8.310 nan 0.000 0.482 132 V N 4.412 124.175 119.914 -0.252 0.000 2.398 132 V HA 0.434 4.554 4.120 0.000 0.000 0.286 132 V C -0.182 175.957 176.094 0.076 0.000 1.026 132 V CA -0.704 61.537 62.300 -0.099 0.000 0.868 132 V CB 1.521 33.258 31.823 -0.143 0.000 0.982 132 V HN 0.622 nan 8.190 nan 0.000 0.443 133 V N 4.092 124.193 119.914 0.311 0.000 2.398 133 V HA 0.366 4.486 4.120 0.000 0.000 0.286 133 V C -0.029 176.471 176.094 0.677 0.000 1.026 133 V CA -0.404 62.155 62.300 0.432 0.000 0.868 133 V CB 1.640 33.584 31.823 0.202 0.000 0.982 133 V HN 1.020 nan 8.190 nan 0.000 0.443 134 c N 6.909 125.887 118.600 0.630 0.000 2.351 134 c HA 0.800 5.370 4.570 0.000 0.000 0.326 134 c C -0.482 173.789 174.090 0.302 0.000 1.272 134 c CA -0.609 55.941 56.329 0.368 0.000 1.650 134 c CB 0.531 43.017 42.510 -0.040 0.000 2.257 134 c HN 0.836 nan 8.230 nan 0.000 0.505 135 L N 6.610 128.023 121.223 0.318 0.000 2.333 135 L HA 0.746 5.086 4.340 0.000 0.000 0.280 135 L C -1.325 175.635 176.870 0.150 0.000 1.004 135 L CA -0.162 54.867 54.840 0.314 0.000 0.820 135 L CB 1.389 43.776 42.059 0.546 0.000 1.247 135 L HN 0.553 nan 8.230 nan 0.000 0.416 136 L N 5.098 126.399 121.223 0.129 0.000 2.276 136 L HA 0.517 4.857 4.340 0.000 0.000 0.286 136 L C -0.327 176.717 176.870 0.291 0.000 1.024 136 L CA -0.084 54.793 54.840 0.062 0.000 0.826 136 L CB 0.988 42.976 42.059 -0.118 0.000 1.211 136 L HN 0.598 nan 8.230 nan 0.000 0.422 137 N N 3.302 122.127 118.700 0.209 0.000 2.400 137 N HA 0.343 5.083 4.740 0.000 0.000 0.288 137 N C -0.698 174.950 175.510 0.230 0.000 1.024 137 N CA -0.284 52.917 53.050 0.251 0.000 0.894 137 N CB 0.762 39.431 38.487 0.304 0.000 1.173 137 N HN 0.419 nan 8.380 nan 0.000 0.487 138 N N 1.982 120.768 118.700 0.144 0.000 2.614 138 N HA -0.232 4.508 4.740 0.000 0.000 0.276 138 N C -1.136 174.450 175.510 0.127 0.000 1.119 138 N CA 0.944 54.028 53.050 0.057 0.000 0.742 138 N CB -1.609 36.916 38.487 0.063 0.000 0.900 138 N HN 0.477 nan 8.380 nan 0.000 0.549 139 F N -1.373 118.611 119.950 0.056 0.000 2.639 139 F HA 0.871 5.398 4.527 0.000 0.000 0.339 139 F C -0.368 175.595 175.800 0.272 0.000 1.071 139 F CA -1.405 56.614 58.000 0.032 0.000 0.994 139 F CB 1.297 40.146 39.000 -0.251 0.000 1.341 139 F HN 0.052 nan 8.300 nan 0.000 0.498 140 Y N 1.303 121.855 120.300 0.421 0.000 2.474 140 Y HA 0.445 4.995 4.550 0.000 0.000 0.326 140 Y C -2.981 173.233 175.900 0.524 0.000 1.160 140 Y CA -2.166 56.194 58.100 0.433 0.000 1.056 140 Y CB 2.200 40.795 38.460 0.226 0.000 1.330 140 Y HN 0.495 nan 8.280 nan 0.000 0.447 141 P HA 0.157 nan 4.420 nan 0.000 0.286 141 P C 0.210 177.407 177.300 -0.171 0.000 1.293 141 P CA -0.033 62.595 63.100 -0.786 0.000 0.770 141 P CB 1.134 32.537 31.700 -0.495 0.000 1.206 142 R N 0.099 120.304 120.500 -0.492 0.000 2.081 142 R HA -0.083 4.257 4.340 0.000 0.000 0.235 142 R C 0.496 176.806 176.300 0.016 0.000 1.131 142 R CA 1.105 56.885 56.100 -0.532 0.000 0.960 142 R CB -0.368 29.369 30.300 -0.939 0.000 0.856 142 R HN 0.492 nan 8.270 nan 0.000 0.436 143 E N 1.314 121.475 120.200 -0.066 0.000 2.415 143 E HA 0.217 4.567 4.350 0.000 0.000 0.260 143 E C -0.940 175.684 176.600 0.041 0.000 1.016 143 E CA 0.327 56.712 56.400 -0.025 0.000 0.924 143 E CB 0.985 30.634 29.700 -0.085 0.000 0.961 143 E HN 0.364 nan 8.360 nan 0.000 0.459 144 A N 3.453 126.291 122.820 0.029 0.000 2.549 144 A HA 0.506 4.826 4.320 0.000 0.000 0.297 144 A C -0.791 176.751 177.584 -0.070 0.000 1.061 144 A CA -0.970 51.045 52.037 -0.037 0.000 0.690 144 A CB 1.538 20.384 19.000 -0.257 0.000 1.287 144 A HN 0.487 nan 8.150 nan 0.000 0.402 145 K N 1.886 122.235 120.400 -0.084 0.000 2.316 145 K HA 0.588 4.909 4.320 0.000 0.000 0.267 145 K C -1.442 175.090 176.600 -0.112 0.000 1.025 145 K CA -0.309 55.932 56.287 -0.077 0.000 0.896 145 K CB 1.150 33.612 32.500 -0.062 0.000 1.124 145 K HN 0.442 nan 8.250 nan 0.000 0.451 146 V N 4.868 124.717 119.914 -0.110 0.000 2.370 146 V HA 0.258 4.378 4.120 0.000 0.000 0.279 146 V C -0.468 175.530 176.094 -0.160 0.000 1.029 146 V CA -0.601 61.592 62.300 -0.179 0.000 0.870 146 V CB 1.293 33.000 31.823 -0.193 0.000 0.984 146 V HN 0.774 nan 8.190 nan 0.000 0.451 147 Q N 3.648 123.321 119.800 -0.212 0.000 2.310 147 Q HA 0.390 4.730 4.340 0.000 0.000 0.270 147 Q C -1.645 174.261 176.000 -0.157 0.000 1.025 147 Q CA -0.537 55.199 55.803 -0.111 0.000 0.772 147 Q CB 1.639 30.339 28.738 -0.063 0.000 1.253 147 Q HN 0.742 nan 8.270 nan 0.000 0.450 148 W N 3.585 124.891 121.300 0.010 0.000 2.322 148 W HA 0.361 5.021 4.660 0.000 0.000 0.307 148 W C -0.078 176.433 176.519 -0.012 0.000 1.220 148 W CA -0.416 56.940 57.345 0.019 0.000 1.210 148 W CB 0.980 30.469 29.460 0.048 0.000 1.223 148 W HN 0.254 nan 8.180 nan 0.000 0.511 149 K N 3.388 123.918 120.400 0.216 0.000 2.507 149 K HA 0.374 4.694 4.320 0.000 0.000 0.253 149 K C -0.969 175.626 176.600 -0.010 0.000 0.969 149 K CA -0.790 55.537 56.287 0.068 0.000 0.908 149 K CB 1.565 34.064 32.500 -0.001 0.000 1.127 149 K HN 0.156 nan 8.250 nan 0.000 0.437 150 V N 3.275 123.125 119.914 -0.107 0.000 2.488 150 V HA -0.012 4.108 4.120 0.000 0.000 0.277 150 V C 0.480 176.318 176.094 -0.427 0.000 1.046 150 V CA -0.233 61.836 62.300 -0.386 0.000 0.986 150 V CB 0.681 32.232 31.823 -0.454 0.000 0.989 150 V HN 0.844 nan 8.190 nan 0.000 0.475 151 D N 4.862 124.999 120.400 -0.438 0.000 2.692 151 D HA -0.225 4.415 4.640 0.000 0.000 0.233 151 D C 1.066 177.260 176.300 -0.176 0.000 1.172 151 D CA 1.167 55.006 54.000 -0.269 0.000 0.636 151 D CB -0.763 39.907 40.800 -0.216 0.000 1.028 151 D HN 0.886 nan 8.370 nan 0.000 0.419 152 N N -3.022 115.590 118.700 -0.145 0.000 2.936 152 N HA -0.239 4.501 4.740 0.000 0.000 0.236 152 N C 0.159 175.620 175.510 -0.082 0.000 0.930 152 N CA 1.392 54.388 53.050 -0.091 0.000 0.966 152 N CB -1.196 37.249 38.487 -0.070 0.000 1.090 152 N HN 0.535 nan 8.380 nan 0.000 0.592 153 A N 1.062 123.812 122.820 -0.117 0.000 2.310 153 A HA 0.471 4.791 4.320 0.000 0.000 0.300 153 A C 0.519 178.070 177.584 -0.055 0.000 1.269 153 A CA -0.388 51.594 52.037 -0.092 0.000 0.909 153 A CB 0.314 19.235 19.000 -0.133 0.000 1.144 153 A HN 0.286 nan 8.150 nan 0.000 0.540 154 L N 3.196 124.405 121.223 -0.023 0.000 2.615 154 L HA 0.069 4.409 4.340 0.000 0.000 0.271 154 L C 0.321 177.206 176.870 0.025 0.000 1.183 154 L CA 0.803 55.649 54.840 0.009 0.000 0.933 154 L CB -0.107 41.955 42.059 0.006 0.000 1.199 154 L HN 0.693 nan 8.230 nan 0.000 0.487 155 Q N 3.527 123.367 119.800 0.068 0.000 2.249 155 Q HA 0.704 5.044 4.340 0.000 0.000 0.226 155 Q C -0.283 175.764 176.000 0.079 0.000 0.983 155 Q CA -0.062 55.785 55.803 0.072 0.000 0.930 155 Q CB 1.554 30.360 28.738 0.114 0.000 1.193 155 Q HN 0.882 nan 8.270 nan 0.000 0.508 156 S N -3.274 112.462 115.700 0.060 0.000 2.597 156 S HA 0.535 5.005 4.470 0.000 0.000 0.274 156 S C 0.363 174.987 174.600 0.041 0.000 1.132 156 S CA -0.252 57.983 58.200 0.058 0.000 0.835 156 S CB 0.977 64.204 63.200 0.044 0.000 1.092 156 S HN 0.991 nan 8.310 nan 0.000 0.457 157 G N 1.573 110.398 108.800 0.040 0.000 2.196 157 G HA2 -0.345 3.615 3.960 0.000 0.000 0.268 157 G HA3 -0.345 3.615 3.960 0.000 0.000 0.268 157 G C 0.224 175.135 174.900 0.018 0.000 0.975 157 G CA 0.875 45.992 45.100 0.028 0.000 0.648 157 G HN 1.655 nan 8.290 nan 0.000 0.538 158 N N -0.223 118.485 118.700 0.013 0.000 2.238 158 N HA 0.330 5.070 4.740 0.000 0.000 0.235 158 N C 0.150 175.632 175.510 -0.046 0.000 1.209 158 N CA 0.591 53.630 53.050 -0.018 0.000 0.879 158 N CB 0.248 38.716 38.487 -0.031 0.000 1.136 158 N HN 0.738 nan 8.380 nan 0.000 0.517 159 S N -0.685 115.019 115.700 0.006 0.000 2.569 159 S HA 0.599 5.069 4.470 0.000 0.000 0.280 159 S C -1.031 173.614 174.600 0.075 0.000 1.111 159 S CA -0.870 57.351 58.200 0.034 0.000 0.887 159 S CB 2.505 65.795 63.200 0.150 0.000 1.095 159 S HN 0.010 nan 8.310 nan 0.000 0.476 160 Q N 1.242 121.096 119.800 0.089 0.000 2.394 160 Q HA 0.523 4.863 4.340 0.000 0.000 0.273 160 Q C -0.855 175.222 176.000 0.128 0.000 1.089 160 Q CA -0.562 55.294 55.803 0.088 0.000 0.812 160 Q CB 2.630 31.401 28.738 0.055 0.000 1.353 160 Q HN 0.972 nan 8.270 nan 0.000 0.438 161 E N -0.545 119.721 120.200 0.111 0.000 2.359 161 E HA 0.790 5.140 4.350 0.000 0.000 0.266 161 E C -1.082 175.573 176.600 0.091 0.000 0.920 161 E CA -0.872 55.598 56.400 0.117 0.000 0.788 161 E CB 2.279 32.049 29.700 0.117 0.000 1.279 161 E HN 0.301 nan 8.360 nan 0.000 0.438 162 S N 0.569 116.328 115.700 0.098 0.000 2.536 162 S HA 0.469 4.939 4.470 0.000 0.000 0.271 162 S C -1.552 173.110 174.600 0.104 0.000 1.134 162 S CA -0.641 57.610 58.200 0.084 0.000 0.897 162 S CB 1.658 64.901 63.200 0.071 0.000 1.094 162 S HN 0.415 nan 8.310 nan 0.000 0.473 163 V N 3.773 123.742 119.914 0.093 0.000 2.555 163 V HA 0.569 4.689 4.120 0.000 0.000 0.302 163 V C 0.766 176.920 176.094 0.101 0.000 1.038 163 V CA -0.708 61.657 62.300 0.110 0.000 0.887 163 V CB 1.839 33.708 31.823 0.076 0.000 0.991 163 V HN 1.044 nan 8.190 nan 0.000 0.434 164 T N 1.052 115.676 114.554 0.117 0.000 2.698 164 T HA 0.342 4.692 4.350 0.000 0.000 0.295 164 T C 0.047 174.840 174.700 0.155 0.000 1.007 164 T CA -0.557 61.606 62.100 0.105 0.000 0.980 164 T CB 0.812 69.724 68.868 0.074 0.000 1.036 164 T HN 0.565 nan 8.240 nan 0.000 0.526 165 E N 0.361 120.627 120.200 0.111 0.000 2.345 165 E HA 0.144 4.494 4.350 0.000 0.000 0.259 165 E C 0.078 176.711 176.600 0.054 0.000 1.117 165 E CA -0.442 56.035 56.400 0.129 0.000 0.913 165 E CB 0.786 30.530 29.700 0.074 0.000 1.057 165 E HN 0.706 nan 8.360 nan 0.000 0.432 166 Q N 1.363 121.166 119.800 0.005 0.000 2.300 166 Q HA -0.074 4.266 4.340 0.000 0.000 0.280 166 Q C -0.612 175.263 176.000 -0.208 0.000 1.033 166 Q CA 0.139 55.731 55.803 -0.352 0.000 0.903 166 Q CB 0.423 28.997 28.738 -0.274 0.000 1.195 166 Q HN 0.312 nan 8.270 nan 0.000 0.386 167 D N 1.144 121.390 120.400 -0.257 0.000 2.455 167 D HA -0.067 4.573 4.640 0.000 0.000 0.241 167 D C 0.707 176.948 176.300 -0.099 0.000 1.138 167 D CA 0.545 54.462 54.000 -0.138 0.000 0.877 167 D CB 0.834 41.555 40.800 -0.133 0.000 1.187 167 D HN 0.549 nan 8.370 nan 0.000 0.451 168 S N 2.585 118.253 115.700 -0.053 0.000 2.607 168 S HA 0.008 4.478 4.470 0.000 0.000 0.224 168 S C 1.090 175.674 174.600 -0.026 0.000 0.969 168 S CA 0.420 58.603 58.200 -0.028 0.000 0.927 168 S CB 0.093 63.289 63.200 -0.007 0.000 0.772 168 S HN 0.478 nan 8.310 nan 0.000 0.533 169 K N 1.064 121.441 120.400 -0.037 0.000 2.313 169 K HA 0.106 4.426 4.320 0.000 0.000 0.215 169 K C 0.968 177.541 176.600 -0.046 0.000 1.109 169 K CA 0.925 57.192 56.287 -0.032 0.000 0.895 169 K CB -0.052 32.435 32.500 -0.022 0.000 1.234 169 K HN 0.445 nan 8.250 nan 0.000 0.463 170 D N -0.262 120.104 120.400 -0.056 0.000 2.349 170 D HA 0.062 4.702 4.640 0.000 0.000 0.214 170 D C -0.193 176.047 176.300 -0.101 0.000 1.063 170 D CA 0.047 54.008 54.000 -0.065 0.000 0.847 170 D CB 0.557 41.330 40.800 -0.045 0.000 0.933 170 D HN -0.066 nan 8.370 nan 0.000 0.513 171 S N -0.988 114.637 115.700 -0.126 0.000 3.561 171 S HA -0.183 4.287 4.470 0.000 0.000 0.318 171 S C 0.519 174.978 174.600 -0.236 0.000 1.181 171 S CA 1.036 59.130 58.200 -0.175 0.000 0.916 171 S CB -2.477 60.630 63.200 -0.156 0.000 0.966 171 S HN 0.833 nan 8.310 nan 0.000 0.550 172 T N -1.504 112.900 114.554 -0.250 0.000 2.922 172 T HA 0.790 5.140 4.350 0.000 0.000 0.281 172 T C -0.274 174.073 174.700 -0.588 0.000 1.005 172 T CA -0.697 61.239 62.100 -0.273 0.000 0.982 172 T CB 1.057 69.862 68.868 -0.106 0.000 1.158 172 T HN 0.170 nan 8.240 nan 0.000 0.566 173 Y N -0.981 119.098 120.300 -0.370 0.000 2.587 173 Y HA 0.694 5.244 4.550 0.000 0.000 0.337 173 Y C 0.484 175.960 175.900 -0.705 0.000 1.065 173 Y CA -0.950 56.831 58.100 -0.532 0.000 1.126 173 Y CB 2.505 40.560 38.460 -0.674 0.000 1.279 173 Y HN 0.713 nan 8.280 nan 0.000 0.489 174 S N 1.382 116.983 115.700 -0.164 0.000 2.569 174 S HA 0.718 5.188 4.470 0.000 0.000 0.280 174 S C -1.803 172.942 174.600 0.242 0.000 1.111 174 S CA -0.748 57.500 58.200 0.080 0.000 0.887 174 S CB 1.784 65.053 63.200 0.114 0.000 1.095 174 S HN 0.559 nan 8.310 nan 0.000 0.476 175 L N 1.790 123.253 121.223 0.401 0.000 2.431 175 L HA 0.783 5.123 4.340 0.000 0.000 0.266 175 L C -0.966 176.036 176.870 0.220 0.000 0.978 175 L CA -0.133 54.895 54.840 0.313 0.000 0.822 175 L CB 2.070 44.358 42.059 0.382 0.000 1.310 175 L HN 0.646 nan 8.230 nan 0.000 0.409 176 S N 2.638 118.442 115.700 0.175 0.000 2.552 176 S HA 0.596 5.066 4.470 0.000 0.000 0.314 176 S C -1.076 173.629 174.600 0.175 0.000 1.099 176 S CA -0.377 57.924 58.200 0.170 0.000 1.070 176 S CB 1.470 64.749 63.200 0.132 0.000 0.998 176 S HN 0.651 nan 8.310 nan 0.000 0.474 177 S N 3.490 119.327 115.700 0.230 0.000 2.478 177 S HA 0.662 5.132 4.470 0.000 0.000 0.312 177 S C -0.774 174.104 174.600 0.463 0.000 1.094 177 S CA -0.349 58.043 58.200 0.319 0.000 1.081 177 S CB 1.105 64.489 63.200 0.307 0.000 1.007 177 S HN 0.724 nan 8.310 nan 0.000 0.475 178 T N 5.373 120.115 114.554 0.312 0.000 2.791 178 T HA 0.385 4.735 4.350 0.000 0.000 0.288 178 T C -0.789 173.869 174.700 -0.071 0.000 0.999 178 T CA -0.360 61.828 62.100 0.146 0.000 0.952 178 T CB 0.791 69.692 68.868 0.055 0.000 0.938 178 T HN 0.518 nan 8.240 nan 0.000 0.444 179 L N 4.786 125.726 121.223 -0.472 0.000 2.260 179 L HA 0.494 4.834 4.340 0.000 0.000 0.289 179 L C -0.058 176.574 176.870 -0.396 0.000 1.057 179 L CA 0.324 54.726 54.840 -0.730 0.000 0.811 179 L CB 0.575 41.712 42.059 -1.536 0.000 1.184 179 L HN 0.558 nan 8.230 nan 0.000 0.429 180 T N 6.487 120.897 114.554 -0.240 0.000 2.797 180 T HA 0.662 5.012 4.350 0.000 0.000 0.279 180 T C -0.351 174.285 174.700 -0.106 0.000 0.991 180 T CA -0.428 61.575 62.100 -0.161 0.000 0.979 180 T CB 1.005 69.810 68.868 -0.104 0.000 0.943 180 T HN 0.426 nan 8.240 nan 0.000 0.444 181 L N 1.969 123.139 121.223 -0.089 0.000 2.371 181 L HA 0.586 4.926 4.340 0.000 0.000 0.262 181 L C 0.492 177.360 176.870 -0.003 0.000 1.006 181 L CA -1.242 53.594 54.840 -0.005 0.000 0.818 181 L CB 2.358 44.468 42.059 0.084 0.000 1.354 181 L HN 0.727 nan 8.230 nan 0.000 0.415 182 S N -0.050 115.671 115.700 0.034 0.000 2.564 182 S HA 0.088 4.558 4.470 0.000 0.000 0.278 182 S C 0.876 175.522 174.600 0.076 0.000 1.333 182 S CA -0.456 57.765 58.200 0.035 0.000 1.048 182 S CB 1.337 64.559 63.200 0.037 0.000 0.900 182 S HN 0.777 nan 8.310 nan 0.000 0.505 183 K N 2.215 122.652 120.400 0.061 0.000 2.144 183 K HA -0.263 4.057 4.320 0.000 0.000 0.209 183 K C 2.111 178.798 176.600 0.146 0.000 1.047 183 K CA 1.665 58.020 56.287 0.115 0.000 0.927 183 K CB -0.881 31.662 32.500 0.073 0.000 0.716 183 K HN 0.825 nan 8.250 nan 0.000 0.454 184 A N 1.533 124.408 122.820 0.091 0.000 1.851 184 A HA -0.228 4.092 4.320 0.000 0.000 0.216 184 A C 1.717 179.351 177.584 0.084 0.000 1.195 184 A CA 2.249 54.327 52.037 0.068 0.000 0.622 184 A CB -0.865 18.160 19.000 0.043 0.000 0.831 184 A HN 0.457 nan 8.150 nan 0.000 0.444 185 D N -2.146 118.321 120.400 0.112 0.000 2.178 185 D HA -0.136 4.504 4.640 0.000 0.000 0.201 185 D C 1.613 178.069 176.300 0.259 0.000 0.980 185 D CA 1.344 55.435 54.000 0.152 0.000 0.842 185 D CB -0.317 40.581 40.800 0.163 0.000 0.948 185 D HN 0.596 nan 8.370 nan 0.000 0.472 186 Y N 1.428 121.811 120.300 0.138 0.000 2.293 186 Y HA -0.075 4.475 4.550 0.000 0.000 0.291 186 Y C 1.603 177.633 175.900 0.218 0.000 1.137 186 Y CA 1.293 59.515 58.100 0.203 0.000 1.202 186 Y CB 0.070 38.561 38.460 0.052 0.000 0.990 186 Y HN -0.009 nan 8.280 nan 0.000 0.537 187 E N -0.433 119.786 120.200 0.032 0.000 2.385 187 E HA -0.008 4.342 4.350 0.000 0.000 0.194 187 E C 1.840 178.374 176.600 -0.111 0.000 1.013 187 E CA 0.658 57.008 56.400 -0.084 0.000 0.866 187 E CB 0.012 29.708 29.700 -0.007 0.000 0.832 187 E HN 0.399 nan 8.360 nan 0.000 0.500 188 K N 1.413 121.725 120.400 -0.147 0.000 2.569 188 K HA -0.012 4.308 4.320 0.000 0.000 0.193 188 K C 0.070 176.259 176.600 -0.685 0.000 1.026 188 K CA 0.721 56.794 56.287 -0.355 0.000 1.093 188 K CB -0.448 31.822 32.500 -0.384 0.000 0.849 188 K HN 0.157 nan 8.250 nan 0.000 0.509 189 H N -2.637 116.386 119.070 -0.077 0.000 3.017 189 H HA 0.396 4.952 4.556 0.000 0.000 0.346 189 H C -0.087 175.137 175.328 -0.172 0.000 1.286 189 H CA -0.824 55.132 56.048 -0.154 0.000 1.120 189 H CB 2.237 31.845 29.762 -0.258 0.000 1.860 189 H HN 0.045 nan 8.280 nan 0.000 0.542 190 K N 0.257 120.616 120.400 -0.068 0.000 2.325 190 K HA 0.226 4.546 4.320 0.000 0.000 0.203 190 K C -0.116 176.400 176.600 -0.140 0.000 1.128 190 K CA 0.431 56.679 56.287 -0.065 0.000 0.931 190 K CB 0.775 33.252 32.500 -0.039 0.000 1.125 190 K HN 0.230 nan 8.250 nan 0.000 0.487 191 V N 2.999 122.747 119.914 -0.278 0.000 2.304 191 V HA 0.283 4.403 4.120 0.000 0.000 0.269 191 V C -1.080 174.720 176.094 -0.490 0.000 1.036 191 V CA -0.703 61.425 62.300 -0.286 0.000 0.840 191 V CB 0.167 31.885 31.823 -0.175 0.000 1.036 191 V HN 0.115 nan 8.190 nan 0.000 0.466 192 Y N 3.020 123.070 120.300 -0.417 0.000 2.313 192 Y HA 0.686 5.236 4.550 0.000 0.000 0.332 192 Y C 0.522 176.317 175.900 -0.174 0.000 1.071 192 Y CA -0.221 57.679 58.100 -0.333 0.000 1.169 192 Y CB 1.626 39.765 38.460 -0.536 0.000 1.192 192 Y HN 0.670 nan 8.280 nan 0.000 0.487 193 A N 2.125 125.062 122.820 0.194 0.000 2.486 193 A HA 0.610 4.930 4.320 0.000 0.000 0.300 193 A C -1.642 175.989 177.584 0.078 0.000 1.048 193 A CA -0.714 51.394 52.037 0.119 0.000 0.696 193 A CB 1.046 20.050 19.000 0.005 0.000 1.278 193 A HN 0.822 nan 8.150 nan 0.000 0.405 194 c N 1.770 120.268 118.600 -0.169 0.000 2.298 194 c HA 0.741 5.311 4.570 0.000 0.000 0.323 194 c C -0.130 173.775 174.090 -0.307 0.000 1.284 194 c CA -0.248 55.761 56.329 -0.534 0.000 1.577 194 c CB -0.013 42.113 42.510 -0.639 0.000 2.249 194 c HN 0.904 nan 8.230 nan 0.000 0.497 195 E N 4.887 124.911 120.200 -0.293 0.000 2.155 195 E HA 0.600 4.950 4.350 0.000 0.000 0.264 195 E C -1.381 175.099 176.600 -0.200 0.000 0.886 195 E CA -0.381 55.905 56.400 -0.191 0.000 0.752 195 E CB 1.308 30.934 29.700 -0.124 0.000 1.133 195 E HN 0.605 nan 8.360 nan 0.000 0.414 196 V N 3.880 123.684 119.914 -0.184 0.000 2.435 196 V HA 0.417 4.537 4.120 0.000 0.000 0.290 196 V C -0.035 175.982 176.094 -0.127 0.000 1.030 196 V CA -0.569 61.621 62.300 -0.184 0.000 0.881 196 V CB 1.814 33.502 31.823 -0.225 0.000 0.983 196 V HN 0.738 nan 8.190 nan 0.000 0.445 197 T N 4.456 118.948 114.554 -0.105 0.000 2.824 197 T HA 0.598 4.948 4.350 0.000 0.000 0.282 197 T C -1.027 173.665 174.700 -0.013 0.000 0.993 197 T CA -0.334 61.731 62.100 -0.059 0.000 0.967 197 T CB 0.661 69.492 68.868 -0.061 0.000 0.960 197 T HN 0.830 nan 8.240 nan 0.000 0.441 198 H N 1.828 120.827 119.070 -0.117 0.000 3.121 198 H HA 0.124 4.680 4.556 0.000 0.000 0.337 198 H C 0.105 175.400 175.328 -0.054 0.000 1.198 198 H CA -0.396 55.585 56.048 -0.110 0.000 1.274 198 H CB 1.580 31.233 29.762 -0.182 0.000 1.954 198 H HN 0.628 nan 8.280 nan 0.000 0.531 199 Q N 2.073 121.573 119.800 -0.501 0.000 2.443 199 Q HA -0.035 4.305 4.340 0.000 0.000 0.213 199 Q C 1.636 177.643 176.000 0.011 0.000 0.982 199 Q CA 1.260 56.938 55.803 -0.208 0.000 0.894 199 Q CB 0.254 28.857 28.738 -0.225 0.000 0.947 199 Q HN 0.690 nan 8.270 nan 0.000 0.480 200 G N 0.079 109.054 108.800 0.291 0.000 2.813 200 G HA2 0.117 4.077 3.960 0.000 0.000 0.209 200 G HA3 0.117 4.077 3.960 0.000 0.000 0.209 200 G C 0.342 175.340 174.900 0.163 0.000 1.150 200 G CA -0.126 45.152 45.100 0.296 0.000 0.785 200 G HN 0.082 nan 8.290 nan 0.000 0.535 201 L N -0.083 121.222 121.223 0.135 0.000 2.307 201 L HA 0.436 4.776 4.340 0.000 0.000 0.284 201 L C 1.571 178.455 176.870 0.024 0.000 1.023 201 L CA -0.887 53.983 54.840 0.051 0.000 0.810 201 L CB 2.043 44.115 42.059 0.022 0.000 1.231 201 L HN 0.030 nan 8.230 nan 0.000 0.423 202 R N 1.699 122.206 120.500 0.012 0.000 2.127 202 R HA -0.094 4.246 4.340 0.000 0.000 0.238 202 R C 0.467 176.763 176.300 -0.006 0.000 1.134 202 R CA 1.381 57.483 56.100 0.003 0.000 0.975 202 R CB 0.280 30.581 30.300 0.001 0.000 0.865 202 R HN 0.819 nan 8.270 nan 0.000 0.447 203 S N -1.763 113.930 115.700 -0.011 0.000 2.615 203 S HA 0.495 4.965 4.470 0.000 0.000 0.269 203 S C -2.955 171.628 174.600 -0.029 0.000 1.161 203 S CA -1.639 56.550 58.200 -0.019 0.000 0.817 203 S CB 1.785 64.974 63.200 -0.020 0.000 1.131 203 S HN -0.101 nan 8.310 nan 0.000 0.467 204 P HA 0.312 nan 4.420 nan 0.000 0.267 204 P C -1.046 176.220 177.300 -0.058 0.000 1.201 204 P CA -0.303 62.767 63.100 -0.051 0.000 0.775 204 P CB 0.324 31.992 31.700 -0.053 0.000 0.854 205 V N 2.275 122.142 119.914 -0.078 0.000 2.769 205 V HA 0.492 4.612 4.120 0.000 0.000 0.312 205 V C -0.154 175.880 176.094 -0.099 0.000 1.061 205 V CA -0.262 61.987 62.300 -0.084 0.000 0.931 205 V CB 2.407 34.172 31.823 -0.098 0.000 1.010 205 V HN 0.546 nan 8.190 nan 0.000 0.433 206 T N 4.309 118.814 114.554 -0.082 0.000 2.841 206 T HA 0.485 4.835 4.350 0.000 0.000 0.285 206 T C -0.682 173.981 174.700 -0.063 0.000 0.991 206 T CA -0.801 61.251 62.100 -0.081 0.000 0.966 206 T CB 1.425 70.258 68.868 -0.059 0.000 0.962 206 T HN 0.365 nan 8.240 nan 0.000 0.438 207 K N 2.408 122.767 120.400 -0.067 0.000 2.221 207 K HA 0.772 5.092 4.320 0.000 0.000 0.258 207 K C -0.253 176.376 176.600 0.050 0.000 0.944 207 K CA -0.482 55.798 56.287 -0.011 0.000 0.823 207 K CB 2.038 34.523 32.500 -0.024 0.000 1.113 207 K HN 0.902 nan 8.250 nan 0.000 0.431 208 S N 1.500 117.264 115.700 0.107 0.000 2.752 208 S HA 0.816 5.286 4.470 0.000 0.000 0.284 208 S C -0.933 173.839 174.600 0.288 0.000 1.189 208 S CA -0.869 57.421 58.200 0.150 0.000 0.835 208 S CB 1.382 64.603 63.200 0.035 0.000 1.192 208 S HN 0.549 nan 8.310 nan 0.000 0.506 209 F N -1.407 118.634 119.950 0.152 0.000 2.817 209 F HA 0.751 5.278 4.527 0.000 0.000 0.317 209 F C -2.028 173.875 175.800 0.172 0.000 1.168 209 F CA -1.072 57.012 58.000 0.141 0.000 0.911 209 F CB 0.662 39.748 39.000 0.144 0.000 1.337 209 F HN 0.530 nan 8.300 nan 0.000 0.464 210 N N 1.787 120.702 118.700 0.358 0.000 2.321 210 N HA 0.838 5.578 4.740 0.000 0.000 0.299 210 N C -0.922 174.812 175.510 0.373 0.000 1.048 210 N CA -0.577 52.604 53.050 0.218 0.000 0.836 210 N CB 1.938 40.502 38.487 0.129 0.000 1.269 210 N HN 0.798 nan 8.380 nan 0.000 0.486 211 R N 0.000 120.660 120.500 0.266 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.218 56.100 0.197 0.000 0.921 211 R CB 0.000 30.501 30.300 0.335 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535