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 3gmh_1_L DATA FIRST_RESID 9 DATA SEQUENCE GSITLRGSAE IVAEFFSFGI NSILYQRGIY PSETFTRVQK YGLTLLVTTD DATA SEQUENCE LELIKYLNNV VEQLKDWLYK cSVQKLVVVI SNIESGEVLE RWQFDIEcDK DATA SEQUENCE TAKXXXXXXX XSQKAIQDEI RSVIRQITAT VTFLPLLEVS CSFDLLIYTD DATA SEQUENCE KDLVVPEKWE ESGPQFITNS EEVRLRSFTT TIHKVNSMVA YKIPV 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.846 174.900 -0.090 0.000 0.946 9 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 10 S N 1.213 116.876 115.700 -0.062 0.000 2.542 10 S HA 0.800 5.270 4.470 0.000 0.000 0.293 10 S C -0.268 174.330 174.600 -0.004 0.000 1.089 10 S CA -0.868 57.291 58.200 -0.067 0.000 0.961 10 S CB 1.767 64.918 63.200 -0.080 0.000 1.062 10 S HN 0.664 nan 8.310 nan 0.000 0.483 11 I N 2.283 122.867 120.570 0.024 0.000 2.474 11 I HA 0.254 4.424 4.170 0.000 0.000 0.287 11 I C 0.140 176.380 176.117 0.205 0.000 1.048 11 I CA -0.129 61.265 61.300 0.157 0.000 1.383 11 I CB 1.391 39.588 38.000 0.328 0.000 1.412 11 I HN 0.644 nan 8.210 nan 0.000 0.531 12 T N 7.427 122.064 114.554 0.138 0.000 2.743 12 T HA 0.421 4.771 4.350 0.000 0.000 0.292 12 T C -0.008 174.731 174.700 0.065 0.000 0.972 12 T CA -0.470 61.689 62.100 0.099 0.000 0.967 12 T CB 0.488 69.382 68.868 0.043 0.000 0.926 12 T HN 0.282 nan 8.240 nan 0.000 0.459 13 L N 5.806 127.076 121.223 0.078 0.000 2.288 13 L HA 0.411 4.751 4.340 0.000 0.000 0.283 13 L C 0.737 177.612 176.870 0.008 0.000 1.072 13 L CA -0.617 54.227 54.840 0.006 0.000 0.862 13 L CB 0.106 42.198 42.059 0.054 0.000 1.245 13 L HN 0.484 nan 8.230 nan 0.000 0.432 14 R N 2.424 122.900 120.500 -0.040 0.000 2.407 14 R HA 0.893 5.233 4.340 0.000 0.000 0.303 14 R C -0.017 176.323 176.300 0.067 0.000 0.981 14 R CA -0.630 55.475 56.100 0.009 0.000 0.905 14 R CB 1.917 32.214 30.300 -0.005 0.000 1.099 14 R HN 0.607 nan 8.270 nan 0.000 0.459 15 G N 0.708 109.567 108.800 0.098 0.000 2.341 15 G HA2 0.070 4.030 3.960 0.000 0.000 0.293 15 G HA3 0.070 4.030 3.960 0.000 0.000 0.293 15 G C -0.805 174.154 174.900 0.099 0.000 1.298 15 G CA -0.397 44.785 45.100 0.137 0.000 0.868 15 G HN 0.732 nan 8.290 nan 0.000 0.540 16 S N -0.535 115.218 115.700 0.088 0.000 2.633 16 S HA 0.639 5.109 4.470 0.000 0.000 0.257 16 S C 1.876 176.512 174.600 0.060 0.000 1.265 16 S CA 1.055 59.292 58.200 0.062 0.000 0.980 16 S CB 1.111 64.341 63.200 0.050 0.000 1.017 16 S HN 2.217 nan 8.310 nan 0.000 0.577 17 A N 0.350 123.203 122.820 0.055 0.000 1.861 17 A HA 0.087 4.407 4.320 0.000 0.000 0.212 17 A C 2.120 179.710 177.584 0.010 0.000 1.199 17 A CA 0.773 52.841 52.037 0.052 0.000 0.613 17 A CB -1.065 17.990 19.000 0.091 0.000 0.846 17 A HN 0.846 nan 8.150 nan 0.000 0.446 18 E N -0.437 119.762 120.200 -0.002 0.000 2.273 18 E HA -0.207 4.143 4.350 0.000 0.000 0.198 18 E C 1.638 178.179 176.600 -0.098 0.000 1.002 18 E CA 1.154 57.528 56.400 -0.043 0.000 0.828 18 E CB -0.268 29.414 29.700 -0.030 0.000 0.747 18 E HN 0.622 nan 8.360 nan 0.000 0.491 19 I N -0.503 120.005 120.570 -0.103 0.000 2.512 19 I HA -0.153 4.017 4.170 0.000 0.000 0.247 19 I C 2.190 178.135 176.117 -0.287 0.000 1.094 19 I CA 0.415 61.557 61.300 -0.263 0.000 1.427 19 I CB -0.062 37.828 38.000 -0.184 0.000 1.149 19 I HN -0.193 nan 8.210 nan 0.000 0.438 20 V N 1.457 121.376 119.914 0.009 0.000 2.380 20 V HA -0.348 3.772 4.120 0.000 0.000 0.251 20 V C 2.682 178.823 176.094 0.078 0.000 1.063 20 V CA 1.891 64.297 62.300 0.177 0.000 1.055 20 V CB -1.506 30.403 31.823 0.143 0.000 0.657 20 V HN 0.546 nan 8.190 nan 0.000 0.455 21 A N -0.501 122.313 122.820 -0.011 0.000 1.851 21 A HA -0.313 4.007 4.320 0.000 0.000 0.216 21 A C 2.281 179.801 177.584 -0.108 0.000 1.195 21 A CA 2.142 54.176 52.037 -0.006 0.000 0.622 21 A CB -0.665 18.309 19.000 -0.042 0.000 0.831 21 A HN 0.589 nan 8.150 nan 0.000 0.444 22 E N -1.336 118.683 120.200 -0.302 0.000 2.097 22 E HA -0.224 4.126 4.350 0.000 0.000 0.196 22 E C 1.717 177.869 176.600 -0.746 0.000 1.000 22 E CA 1.520 57.565 56.400 -0.592 0.000 0.804 22 E CB -0.228 29.093 29.700 -0.631 0.000 0.740 22 E HN 0.577 nan 8.360 nan 0.000 0.454 23 F N 0.065 119.829 119.950 -0.312 0.000 2.046 23 F HA -0.186 4.341 4.527 0.000 0.000 0.297 23 F C 2.157 177.884 175.800 -0.123 0.000 1.123 23 F CA 1.122 59.029 58.000 -0.154 0.000 1.199 23 F CB -1.202 37.767 39.000 -0.051 0.000 0.972 23 F HN 0.126 nan 8.300 nan 0.000 0.474 24 F N 0.654 120.552 119.950 -0.086 0.000 2.063 24 F HA -0.331 4.196 4.527 0.000 0.000 0.298 24 F C 2.805 178.516 175.800 -0.148 0.000 1.105 24 F CA 1.816 59.672 58.000 -0.240 0.000 1.215 24 F CB -1.274 37.616 39.000 -0.182 0.000 0.972 24 F HN -0.004 nan 8.300 nan 0.000 0.483 25 S N -0.225 115.316 115.700 -0.265 0.000 2.365 25 S HA -0.260 4.210 4.470 0.000 0.000 0.225 25 S C 2.265 176.785 174.600 -0.133 0.000 1.039 25 S CA 1.849 59.857 58.200 -0.320 0.000 1.033 25 S CB -0.850 62.146 63.200 -0.339 0.000 0.887 25 S HN 0.473 nan 8.310 nan 0.000 0.447 26 F N 1.013 120.928 119.950 -0.058 0.000 2.171 26 F HA -0.006 4.521 4.527 0.000 0.000 0.300 26 F C 2.647 178.443 175.800 -0.007 0.000 1.090 26 F CA 0.381 58.376 58.000 -0.008 0.000 1.293 26 F CB -0.695 38.345 39.000 0.066 0.000 1.013 26 F HN 0.386 nan 8.300 nan 0.000 0.486 27 G N 0.495 109.386 108.800 0.152 0.000 2.454 27 G HA2 -0.264 3.696 3.960 0.000 0.000 0.214 27 G HA3 -0.264 3.696 3.960 0.000 0.000 0.214 27 G C 1.459 176.398 174.900 0.064 0.000 1.217 27 G CA 0.678 45.850 45.100 0.121 0.000 0.799 27 G HN 0.290 nan 8.290 nan 0.000 0.538 28 I N 1.076 121.592 120.570 -0.091 0.000 2.381 28 I HA -0.229 3.941 4.170 0.000 0.000 0.255 28 I C 2.242 178.379 176.117 0.034 0.000 1.140 28 I CA 1.253 62.521 61.300 -0.054 0.000 1.404 28 I CB -0.073 37.714 38.000 -0.356 0.000 1.075 28 I HN 0.087 nan 8.210 nan 0.000 0.433 29 N N -0.400 118.315 118.700 0.025 0.000 2.092 29 N HA -0.155 4.585 4.740 0.000 0.000 0.189 29 N C 2.055 177.702 175.510 0.229 0.000 1.040 29 N CA 1.542 54.646 53.050 0.090 0.000 0.845 29 N CB -0.247 38.278 38.487 0.063 0.000 1.017 29 N HN 0.339 nan 8.380 nan 0.000 0.426 30 S N 1.061 116.869 115.700 0.181 0.000 2.387 30 S HA -0.047 4.423 4.470 0.000 0.000 0.230 30 S C 2.066 176.749 174.600 0.138 0.000 1.035 30 S CA 0.768 59.083 58.200 0.191 0.000 1.014 30 S CB -0.228 63.050 63.200 0.131 0.000 0.836 30 S HN 0.241 nan 8.310 nan 0.000 0.466 31 I N 1.064 121.633 120.570 -0.002 0.000 2.179 31 I HA -0.199 3.971 4.170 0.000 0.000 0.242 31 I C 2.160 178.307 176.117 0.051 0.000 1.088 31 I CA 1.229 62.417 61.300 -0.187 0.000 1.357 31 I CB -0.730 36.965 38.000 -0.509 0.000 1.051 31 I HN 0.305 nan 8.210 nan 0.000 0.409 32 L N -0.410 120.939 121.223 0.210 0.000 2.127 32 L HA -0.256 4.084 4.340 0.000 0.000 0.211 32 L C 2.700 179.783 176.870 0.355 0.000 1.089 32 L CA 1.471 56.515 54.840 0.340 0.000 0.757 32 L CB -0.676 41.612 42.059 0.382 0.000 0.899 32 L HN 0.274 nan 8.230 nan 0.000 0.434 33 Y N 0.794 121.180 120.300 0.143 0.000 2.177 33 Y HA -0.160 4.391 4.550 0.000 0.000 0.291 33 Y C 2.651 178.442 175.900 -0.182 0.000 1.117 33 Y CA 1.281 59.175 58.100 -0.343 0.000 1.114 33 Y CB -0.215 38.047 38.460 -0.330 0.000 1.017 33 Y HN 0.109 nan 8.280 nan 0.000 0.505 34 Q N -0.227 119.505 119.800 -0.113 0.000 2.291 34 Q HA -0.086 4.254 4.340 0.000 0.000 0.205 34 Q C 1.356 177.285 176.000 -0.119 0.000 0.970 34 Q CA 0.757 56.451 55.803 -0.181 0.000 0.876 34 Q CB 0.041 28.780 28.738 0.003 0.000 0.935 34 Q HN 0.317 nan 8.270 nan 0.000 0.455 35 R N -0.391 120.086 120.500 -0.038 0.000 2.359 35 R HA 0.125 4.465 4.340 0.000 0.000 0.231 35 R C 1.011 177.311 176.300 0.001 0.000 0.913 35 R CA 0.532 56.653 56.100 0.034 0.000 1.075 35 R CB 0.073 30.456 30.300 0.138 0.000 1.087 35 R HN 0.359 nan 8.270 nan 0.000 0.515 36 G N 2.030 110.772 108.800 -0.095 0.000 2.212 36 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 36 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 36 G C 1.057 175.968 174.900 0.018 0.000 1.002 36 G CA 0.488 45.534 45.100 -0.091 0.000 0.729 36 G HN 0.232 nan 8.290 nan 0.000 0.517 37 I N -0.943 119.687 120.570 0.101 0.000 2.068 37 I HA -0.122 4.048 4.170 0.000 0.000 0.238 37 I C 1.727 177.913 176.117 0.114 0.000 1.046 37 I CA 1.241 62.623 61.300 0.138 0.000 1.306 37 I CB -1.196 36.933 38.000 0.216 0.000 1.023 37 I HN 0.262 nan 8.210 nan 0.000 0.399 38 Y N 0.560 120.943 120.300 0.138 0.000 2.432 38 Y HA 0.339 4.889 4.550 0.000 0.000 0.322 38 Y C -1.676 174.291 175.900 0.111 0.000 1.246 38 Y CA -2.494 55.723 58.100 0.196 0.000 1.268 38 Y CB -0.344 38.363 38.460 0.412 0.000 1.276 38 Y HN -0.021 nan 8.280 nan 0.000 0.499 39 P HA 0.053 nan 4.420 nan 0.000 0.280 39 P C 0.140 177.480 177.300 0.068 0.000 1.278 39 P CA 0.367 63.538 63.100 0.118 0.000 0.787 39 P CB 0.601 32.384 31.700 0.139 0.000 1.163 40 S N -0.264 115.459 115.700 0.039 0.000 2.388 40 S HA -0.101 4.369 4.470 0.000 0.000 0.223 40 S C 1.460 176.167 174.600 0.179 0.000 1.034 40 S CA 0.750 59.005 58.200 0.091 0.000 0.963 40 S CB -0.705 62.542 63.200 0.079 0.000 0.827 40 S HN 0.626 nan 8.310 nan 0.000 0.481 41 E N 1.734 122.026 120.200 0.154 0.000 2.472 41 E HA -0.092 4.258 4.350 0.000 0.000 0.200 41 E C 1.083 177.811 176.600 0.213 0.000 1.046 41 E CA 0.934 57.425 56.400 0.152 0.000 0.871 41 E CB -1.022 28.740 29.700 0.105 0.000 0.806 41 E HN 0.373 nan 8.360 nan 0.000 0.533 42 T N 0.635 115.392 114.554 0.339 0.000 2.833 42 T HA -0.024 4.326 4.350 0.000 0.000 0.269 42 T C 0.376 175.316 174.700 0.400 0.000 1.054 42 T CA 0.861 63.212 62.100 0.418 0.000 1.135 42 T CB -0.166 69.101 68.868 0.664 0.000 0.869 42 T HN 0.064 nan 8.240 nan 0.000 0.466 43 F N 0.554 120.530 119.950 0.043 0.000 2.403 43 F HA 0.684 5.211 4.527 0.000 0.000 0.326 43 F C 0.766 176.527 175.800 -0.065 0.000 1.099 43 F CA -1.555 56.422 58.000 -0.037 0.000 1.036 43 F CB 0.855 39.793 39.000 -0.103 0.000 1.336 43 F HN -0.233 nan 8.300 nan 0.000 0.497 44 T N -0.436 114.169 114.554 0.086 0.000 2.802 44 T HA 0.517 4.868 4.350 0.000 0.000 0.311 44 T C -1.284 173.396 174.700 -0.034 0.000 1.405 44 T CA -0.912 61.194 62.100 0.010 0.000 1.016 44 T CB 1.086 69.950 68.868 -0.007 0.000 1.352 44 T HN 0.521 nan 8.240 nan 0.000 0.498 45 R N 1.173 121.646 120.500 -0.045 0.000 2.349 45 R HA 0.677 5.017 4.340 0.000 0.000 0.299 45 R C -0.462 175.807 176.300 -0.052 0.000 1.027 45 R CA -0.772 55.291 56.100 -0.061 0.000 0.958 45 R CB 1.461 31.727 30.300 -0.057 0.000 1.047 45 R HN 0.437 nan 8.270 nan 0.000 0.468 46 V N 0.915 120.791 119.914 -0.063 0.000 2.789 46 V HA 0.434 4.555 4.120 0.000 0.000 0.311 46 V C -1.064 174.993 176.094 -0.062 0.000 1.073 46 V CA -0.864 61.406 62.300 -0.050 0.000 0.921 46 V CB 1.979 33.780 31.823 -0.036 0.000 1.009 46 V HN 0.916 nan 8.190 nan 0.000 0.426 47 Q N 3.714 123.486 119.800 -0.046 0.000 2.282 47 Q HA 0.744 5.084 4.340 0.000 0.000 0.260 47 Q C -1.051 174.931 176.000 -0.031 0.000 0.964 47 Q CA -0.787 54.989 55.803 -0.045 0.000 0.880 47 Q CB 2.313 31.031 28.738 -0.034 0.000 1.286 47 Q HN 0.849 nan 8.270 nan 0.000 0.445 48 K N 2.484 122.883 120.400 -0.002 0.000 2.525 48 K HA 0.251 4.571 4.320 0.000 0.000 0.254 48 K C -1.520 175.187 176.600 0.178 0.000 0.934 48 K CA -0.634 55.667 56.287 0.023 0.000 0.802 48 K CB 1.120 33.709 32.500 0.148 0.000 1.295 48 K HN 0.722 nan 8.250 nan 0.000 0.433 49 Y N 1.521 121.830 120.300 0.016 0.000 4.272 49 Y HA -0.271 4.279 4.550 0.000 0.000 0.232 49 Y C 0.948 176.855 175.900 0.012 0.000 1.149 49 Y CA 1.238 59.354 58.100 0.027 0.000 1.961 49 Y CB -1.912 36.585 38.460 0.061 0.000 1.611 49 Y HN 1.086 nan 8.280 nan 0.000 0.682 50 G N -0.870 107.977 108.800 0.079 0.000 2.184 50 G HA2 -0.325 3.636 3.960 0.000 0.000 0.264 50 G HA3 -0.325 3.636 3.960 0.000 0.000 0.264 50 G C 0.104 175.030 174.900 0.043 0.000 0.975 50 G CA 0.417 45.547 45.100 0.049 0.000 0.642 50 G HN 0.488 nan 8.290 nan 0.000 0.536 51 L N 0.190 121.445 121.223 0.053 0.000 2.332 51 L HA 0.680 5.020 4.340 0.000 0.000 0.269 51 L C 0.597 177.448 176.870 -0.032 0.000 1.016 51 L CA -0.898 53.948 54.840 0.010 0.000 0.809 51 L CB 1.829 43.892 42.059 0.007 0.000 1.280 51 L HN 0.061 nan 8.230 nan 0.000 0.447 52 T N 2.293 116.816 114.554 -0.051 0.000 2.875 52 T HA 0.657 5.007 4.350 0.000 0.000 0.284 52 T C -0.419 174.206 174.700 -0.125 0.000 0.995 52 T CA -0.331 61.724 62.100 -0.075 0.000 1.060 52 T CB 0.957 69.792 68.868 -0.054 0.000 0.967 52 T HN 0.238 nan 8.240 nan 0.000 0.476 53 L N 2.828 123.952 121.223 -0.164 0.000 2.422 53 L HA 0.519 4.859 4.340 0.000 0.000 0.264 53 L C -1.253 175.524 176.870 -0.154 0.000 0.984 53 L CA -1.214 53.490 54.840 -0.226 0.000 0.819 53 L CB 1.997 43.767 42.059 -0.482 0.000 1.330 53 L HN 0.325 nan 8.230 nan 0.000 0.410 54 L N 3.323 124.472 121.223 -0.124 0.000 2.292 54 L HA 0.650 4.990 4.340 0.000 0.000 0.284 54 L C -0.142 176.725 176.870 -0.005 0.000 1.065 54 L CA -0.148 54.639 54.840 -0.088 0.000 0.806 54 L CB 1.550 43.496 42.059 -0.190 0.000 1.175 54 L HN 0.361 nan 8.230 nan 0.000 0.431 55 V N 0.012 119.907 119.914 -0.032 0.000 3.114 55 V HA 0.688 4.808 4.120 0.000 0.000 0.308 55 V C -0.265 175.596 176.094 -0.388 0.000 1.168 55 V CA -0.612 61.611 62.300 -0.129 0.000 1.015 55 V CB 1.845 33.634 31.823 -0.057 0.000 1.050 55 V HN 0.681 nan 8.190 nan 0.000 0.433 56 T N 1.179 115.327 114.554 -0.677 0.000 2.849 56 T HA 0.542 4.893 4.350 0.000 0.000 0.284 56 T C 0.865 175.288 174.700 -0.462 0.000 1.004 56 T CA 0.566 62.081 62.100 -0.974 0.000 1.021 56 T CB 1.118 69.331 68.868 -1.092 0.000 1.013 56 T HN 1.629 nan 8.240 nan 0.000 0.527 57 T N -0.284 114.061 114.554 -0.349 0.000 3.209 57 T HA 0.232 4.582 4.350 0.000 0.000 0.295 57 T C -0.116 174.501 174.700 -0.139 0.000 0.977 57 T CA -0.492 61.498 62.100 -0.183 0.000 0.922 57 T CB 0.063 68.875 68.868 -0.094 0.000 1.152 57 T HN 0.489 nan 8.240 nan 0.000 0.527 58 D N 1.633 121.920 120.400 -0.189 0.000 2.338 58 D HA 0.200 4.840 4.640 0.000 0.000 0.255 58 D C 1.208 177.425 176.300 -0.139 0.000 1.237 58 D CA -0.691 53.249 54.000 -0.100 0.000 0.883 58 D CB 0.878 41.656 40.800 -0.037 0.000 1.087 58 D HN 0.024 nan 8.370 nan 0.000 0.485 59 L N 4.347 125.513 121.223 -0.094 0.000 2.081 59 L HA -0.192 4.148 4.340 0.000 0.000 0.212 59 L C 2.052 178.823 176.870 -0.165 0.000 1.080 59 L CA 1.643 56.414 54.840 -0.114 0.000 0.754 59 L CB -0.391 41.622 42.059 -0.077 0.000 0.893 59 L HN 0.510 nan 8.230 nan 0.000 0.433 60 E N -0.818 119.283 120.200 -0.165 0.000 2.035 60 E HA -0.304 4.046 4.350 0.000 0.000 0.204 60 E C 2.183 178.475 176.600 -0.514 0.000 1.025 60 E CA 1.560 57.770 56.400 -0.317 0.000 0.835 60 E CB -0.879 28.685 29.700 -0.227 0.000 0.764 60 E HN 0.304 nan 8.360 nan 0.000 0.457 61 L N 1.381 122.352 121.223 -0.420 0.000 2.012 61 L HA -0.160 4.180 4.340 0.000 0.000 0.210 61 L C 2.404 179.099 176.870 -0.292 0.000 1.073 61 L CA 1.431 56.031 54.840 -0.399 0.000 0.748 61 L CB -0.817 41.012 42.059 -0.383 0.000 0.891 61 L HN 0.142 nan 8.230 nan 0.000 0.431 62 I N -1.005 119.413 120.570 -0.254 0.000 2.127 62 I HA -0.380 3.791 4.170 0.000 0.000 0.241 62 I C 2.450 178.463 176.117 -0.174 0.000 1.075 62 I CA 1.432 62.614 61.300 -0.196 0.000 1.334 62 I CB -0.679 37.219 38.000 -0.170 0.000 1.040 62 I HN 0.243 nan 8.210 nan 0.000 0.405 63 K N 0.282 120.572 120.400 -0.182 0.000 2.015 63 K HA -0.280 4.040 4.320 0.000 0.000 0.216 63 K C 2.272 178.779 176.600 -0.156 0.000 1.052 63 K CA 2.368 58.560 56.287 -0.159 0.000 0.937 63 K CB -0.517 31.886 32.500 -0.163 0.000 0.719 63 K HN 0.255 nan 8.250 nan 0.000 0.446 64 Y N 1.291 121.385 120.300 -0.344 0.000 2.109 64 Y HA -0.173 4.377 4.550 0.000 0.000 0.285 64 Y C 1.926 177.691 175.900 -0.226 0.000 1.131 64 Y CA 1.401 59.314 58.100 -0.311 0.000 1.121 64 Y CB -0.264 37.898 38.460 -0.496 0.000 0.987 64 Y HN -0.017 nan 8.280 nan 0.000 0.495 65 L N 0.677 121.846 121.223 -0.090 0.000 2.189 65 L HA -0.297 4.043 4.340 0.000 0.000 0.214 65 L C 2.292 179.077 176.870 -0.142 0.000 1.097 65 L CA 1.525 56.297 54.840 -0.113 0.000 0.764 65 L CB -0.676 41.324 42.059 -0.099 0.000 0.900 65 L HN 0.497 nan 8.230 nan 0.000 0.436 66 N N 0.198 118.804 118.700 -0.155 0.000 2.092 66 N HA -0.195 4.545 4.740 0.000 0.000 0.189 66 N C 1.642 177.073 175.510 -0.131 0.000 1.040 66 N CA 1.215 54.184 53.050 -0.134 0.000 0.845 66 N CB -0.027 38.384 38.487 -0.127 0.000 1.017 66 N HN 0.236 nan 8.380 nan 0.000 0.426 67 N N 1.219 119.825 118.700 -0.158 0.000 2.094 67 N HA -0.143 4.597 4.740 0.000 0.000 0.191 67 N C 1.732 177.213 175.510 -0.047 0.000 1.023 67 N CA 0.869 53.848 53.050 -0.119 0.000 0.857 67 N CB -0.563 37.831 38.487 -0.156 0.000 1.013 67 N HN 0.106 nan 8.380 nan 0.000 0.426 68 V N -0.493 119.348 119.914 -0.121 0.000 2.427 68 V HA -0.089 4.031 4.120 0.000 0.000 0.248 68 V C 2.073 178.176 176.094 0.015 0.000 1.051 68 V CA 1.325 63.638 62.300 0.022 0.000 1.048 68 V CB -0.230 31.556 31.823 -0.061 0.000 0.666 68 V HN 0.177 nan 8.190 nan 0.000 0.456 69 V N -0.016 119.892 119.914 -0.010 0.000 2.591 69 V HA -0.083 4.037 4.120 0.000 0.000 0.249 69 V C 2.631 178.684 176.094 -0.070 0.000 1.053 69 V CA 1.762 64.070 62.300 0.012 0.000 1.068 69 V CB -0.466 31.357 31.823 -0.001 0.000 0.689 69 V HN 0.552 nan 8.190 nan 0.000 0.462 70 E N -0.107 120.030 120.200 -0.105 0.000 2.072 70 E HA -0.247 4.103 4.350 0.000 0.000 0.191 70 E C 2.173 178.634 176.600 -0.231 0.000 0.985 70 E CA 1.263 57.578 56.400 -0.143 0.000 0.801 70 E CB -0.305 29.319 29.700 -0.126 0.000 0.750 70 E HN 0.576 nan 8.360 nan 0.000 0.452 71 Q N 0.512 120.135 119.800 -0.294 0.000 2.226 71 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 71 Q C 1.938 177.419 176.000 -0.866 0.000 0.975 71 Q CA 0.689 56.101 55.803 -0.652 0.000 0.866 71 Q CB -0.190 28.094 28.738 -0.756 0.000 0.915 71 Q HN 0.220 nan 8.270 nan 0.000 0.440 72 L N 0.136 121.124 121.223 -0.392 0.000 2.127 72 L HA 0.054 4.394 4.340 0.000 0.000 0.203 72 L C 2.069 178.904 176.870 -0.059 0.000 1.080 72 L CA 1.741 56.516 54.840 -0.108 0.000 0.768 72 L CB -0.565 41.514 42.059 0.034 0.000 0.924 72 L HN 0.147 nan 8.230 nan 0.000 0.444 73 K N -0.711 119.632 120.400 -0.095 0.000 2.160 73 K HA -0.263 4.058 4.320 0.000 0.000 0.206 73 K C 1.641 178.210 176.600 -0.052 0.000 1.047 73 K CA 1.962 58.211 56.287 -0.064 0.000 0.930 73 K CB -0.098 32.344 32.500 -0.097 0.000 0.720 73 K HN 0.432 nan 8.250 nan 0.000 0.450 74 D N -0.465 119.838 120.400 -0.161 0.000 2.107 74 D HA -0.119 4.521 4.640 0.000 0.000 0.204 74 D C 1.508 177.892 176.300 0.139 0.000 0.978 74 D CA 0.952 54.861 54.000 -0.153 0.000 0.852 74 D CB -0.129 40.449 40.800 -0.369 0.000 1.008 74 D HN 0.249 nan 8.370 nan 0.000 0.458 75 W N 0.855 122.195 121.300 0.066 0.000 2.321 75 W HA -0.124 4.536 4.660 0.000 0.000 0.285 75 W C 2.077 178.638 176.519 0.070 0.000 1.213 75 W CA 0.449 57.828 57.345 0.057 0.000 1.205 75 W CB -0.976 28.459 29.460 -0.042 0.000 1.134 75 W HN 0.179 nan 8.180 nan 0.000 0.549 76 L N -0.748 120.642 121.223 0.278 0.000 2.179 76 L HA -0.191 4.149 4.340 0.000 0.000 0.208 76 L C 2.449 179.411 176.870 0.153 0.000 1.096 76 L CA 1.012 55.955 54.840 0.171 0.000 0.779 76 L CB -1.009 41.119 42.059 0.115 0.000 0.922 76 L HN 0.034 nan 8.230 nan 0.000 0.443 77 Y N 1.175 121.492 120.300 0.027 0.000 2.651 77 Y HA -0.203 4.347 4.550 0.000 0.000 0.293 77 Y C 1.671 177.584 175.900 0.023 0.000 1.151 77 Y CA 0.903 59.012 58.100 0.014 0.000 1.362 77 Y CB -0.553 37.906 38.460 -0.002 0.000 0.973 77 Y HN 0.194 nan 8.280 nan 0.000 0.561 78 K N -1.169 119.005 120.400 -0.378 0.000 2.477 78 K HA 0.346 4.666 4.320 0.000 0.000 0.208 78 K C 0.051 176.558 176.600 -0.155 0.000 1.117 78 K CA 0.260 56.306 56.287 -0.402 0.000 1.039 78 K CB -0.398 31.774 32.500 -0.547 0.000 0.937 78 K HN 0.220 nan 8.250 nan 0.000 0.570 79 c N 1.540 120.102 118.600 -0.064 0.000 4.533 79 c HA -0.114 4.456 4.570 0.000 0.000 0.304 79 c C 1.206 175.280 174.090 -0.028 0.000 1.316 79 c CA 0.554 56.865 56.329 -0.030 0.000 2.053 79 c CB -3.046 39.437 42.510 -0.044 0.000 1.242 79 c HN 0.670 nan 8.230 nan 0.000 0.758 80 S N -1.534 114.162 115.700 -0.006 0.000 2.503 80 S HA 0.190 4.660 4.470 0.000 0.000 0.215 80 S C 0.688 175.259 174.600 -0.049 0.000 1.003 80 S CA 0.635 58.816 58.200 -0.032 0.000 0.910 80 S CB 0.569 63.755 63.200 -0.024 0.000 0.790 80 S HN 0.851 nan 8.310 nan 0.000 0.514 81 V N 2.745 122.653 119.914 -0.010 0.000 2.370 81 V HA 0.313 4.433 4.120 0.000 0.000 0.279 81 V C 0.271 176.369 176.094 0.006 0.000 1.029 81 V CA -0.436 61.855 62.300 -0.015 0.000 0.870 81 V CB 1.452 33.284 31.823 0.014 0.000 0.984 81 V HN 0.294 nan 8.190 nan 0.000 0.451 82 Q N 5.175 124.985 119.800 0.016 0.000 2.107 82 Q HA 0.182 4.522 4.340 0.000 0.000 0.195 82 Q C 0.058 176.070 176.000 0.020 0.000 0.964 82 Q CA 0.813 56.623 55.803 0.011 0.000 0.833 82 Q CB 0.283 29.020 28.738 -0.001 0.000 0.910 82 Q HN 0.826 nan 8.270 nan 0.000 0.465 83 K N -0.127 120.308 120.400 0.059 0.000 2.523 83 K HA 0.512 4.832 4.320 0.000 0.000 0.257 83 K C -1.405 175.295 176.600 0.167 0.000 0.932 83 K CA -0.563 55.766 56.287 0.069 0.000 0.812 83 K CB 1.608 34.089 32.500 -0.031 0.000 1.326 83 K HN -0.089 nan 8.250 nan 0.000 0.433 84 L N 2.185 123.488 121.223 0.133 0.000 2.309 84 L HA 0.628 4.968 4.340 0.000 0.000 0.282 84 L C -0.768 176.254 176.870 0.253 0.000 1.036 84 L CA -1.406 53.522 54.840 0.147 0.000 0.806 84 L CB 1.813 43.805 42.059 -0.112 0.000 1.220 84 L HN 0.406 nan 8.230 nan 0.000 0.429 85 V N 3.546 123.623 119.914 0.271 0.000 2.525 85 V HA 0.336 4.456 4.120 0.000 0.000 0.299 85 V C -0.152 176.067 176.094 0.208 0.000 1.034 85 V CA -0.617 61.815 62.300 0.220 0.000 0.863 85 V CB 2.470 34.405 31.823 0.186 0.000 0.999 85 V HN 0.429 nan 8.190 nan 0.000 0.423 86 V N 5.648 125.687 119.914 0.209 0.000 2.439 86 V HA 0.430 4.550 4.120 0.000 0.000 0.282 86 V C -0.166 175.908 176.094 -0.033 0.000 1.039 86 V CA -0.237 62.117 62.300 0.090 0.000 0.913 86 V CB 1.974 33.861 31.823 0.107 0.000 0.983 86 V HN 0.646 nan 8.190 nan 0.000 0.460 87 V N 7.217 127.036 119.914 -0.157 0.000 2.276 87 V HA 0.394 4.514 4.120 0.000 0.000 0.268 87 V C 0.027 175.992 176.094 -0.214 0.000 1.032 87 V CA -0.397 61.825 62.300 -0.131 0.000 0.810 87 V CB 0.956 32.742 31.823 -0.061 0.000 1.060 87 V HN 0.668 nan 8.190 nan 0.000 0.446 88 I N 4.465 124.897 120.570 -0.231 0.000 2.494 88 I HA 0.239 4.409 4.170 0.000 0.000 0.289 88 I C 0.683 176.780 176.117 -0.033 0.000 1.106 88 I CA 0.807 62.016 61.300 -0.151 0.000 1.369 88 I CB 0.511 38.498 38.000 -0.022 0.000 1.410 88 I HN 0.696 nan 8.210 nan 0.000 0.523 89 S N 4.910 120.606 115.700 -0.007 0.000 2.570 89 S HA 0.386 4.856 4.470 0.000 0.000 0.286 89 S C -0.438 174.177 174.600 0.025 0.000 1.099 89 S CA -1.121 57.083 58.200 0.007 0.000 0.913 89 S CB 1.893 65.092 63.200 -0.001 0.000 1.085 89 S HN 0.585 nan 8.310 nan 0.000 0.480 90 N N 0.322 119.034 118.700 0.020 0.000 2.412 90 N HA 0.015 4.756 4.740 0.000 0.000 0.254 90 N C 0.538 176.058 175.510 0.016 0.000 1.232 90 N CA -0.197 52.865 53.050 0.020 0.000 0.880 90 N CB 0.522 39.017 38.487 0.013 0.000 1.076 90 N HN 0.742 nan 8.380 nan 0.000 0.458 91 I N 3.256 123.835 120.570 0.014 0.000 2.584 91 I HA -0.035 4.135 4.170 0.000 0.000 0.255 91 I C 1.652 177.773 176.117 0.007 0.000 1.145 91 I CA 1.240 62.546 61.300 0.010 0.000 1.462 91 I CB 0.042 38.044 38.000 0.003 0.000 1.102 91 I HN 0.661 nan 8.210 nan 0.000 0.433 92 E N -0.948 119.255 120.200 0.006 0.000 2.099 92 E HA -0.079 4.271 4.350 0.000 0.000 0.191 92 E C 2.122 178.726 176.600 0.006 0.000 0.962 92 E CA 0.921 57.324 56.400 0.005 0.000 0.826 92 E CB -0.360 29.342 29.700 0.003 0.000 0.788 92 E HN 0.320 nan 8.360 nan 0.000 0.461 93 S N -0.586 115.118 115.700 0.006 0.000 2.377 93 S HA -0.194 4.276 4.470 0.000 0.000 0.224 93 S C 1.750 176.354 174.600 0.007 0.000 1.042 93 S CA 2.462 60.666 58.200 0.006 0.000 1.086 93 S CB -0.537 62.666 63.200 0.006 0.000 0.995 93 S HN 0.559 nan 8.310 nan 0.000 0.428 94 G N 0.714 109.519 108.800 0.008 0.000 2.308 94 G HA2 -0.274 3.686 3.960 0.000 0.000 0.221 94 G HA3 -0.274 3.686 3.960 0.000 0.000 0.221 94 G C 0.001 174.905 174.900 0.007 0.000 1.032 94 G CA 0.388 45.494 45.100 0.009 0.000 0.623 94 G HN 0.909 nan 8.290 nan 0.000 0.506 95 E N 1.876 122.078 120.200 0.004 0.000 2.502 95 E HA 0.381 4.731 4.350 0.000 0.000 0.261 95 E C 0.580 177.179 176.600 -0.002 0.000 0.974 95 E CA -0.189 56.211 56.400 -0.000 0.000 0.936 95 E CB 1.030 30.730 29.700 -0.001 0.000 0.926 95 E HN 0.419 nan 8.360 nan 0.000 0.459 96 V N 4.323 124.232 119.914 -0.008 0.000 3.096 96 V HA -0.058 4.062 4.120 0.000 0.000 0.306 96 V C 1.210 177.296 176.094 -0.014 0.000 1.088 96 V CA 0.100 62.391 62.300 -0.015 0.000 1.129 96 V CB 0.579 32.386 31.823 -0.026 0.000 1.014 96 V HN 0.772 nan 8.190 nan 0.000 0.486 97 L N 1.114 122.329 121.223 -0.012 0.000 2.766 97 L HA 0.388 4.728 4.340 0.000 0.000 0.241 97 L C 0.457 177.314 176.870 -0.021 0.000 1.080 97 L CA 0.240 55.078 54.840 -0.003 0.000 0.909 97 L CB 0.399 42.473 42.059 0.025 0.000 1.277 97 L HN 0.948 nan 8.230 nan 0.000 0.510 98 E N -0.316 119.861 120.200 -0.038 0.000 2.419 98 E HA 0.365 4.715 4.350 0.000 0.000 0.285 98 E C -1.268 175.256 176.600 -0.127 0.000 1.079 98 E CA -0.860 55.474 56.400 -0.109 0.000 0.864 98 E CB 1.391 31.032 29.700 -0.097 0.000 1.216 98 E HN -0.039 nan 8.360 nan 0.000 0.428 99 R N 1.368 121.727 120.500 -0.235 0.000 2.637 99 R HA 0.468 4.808 4.340 0.000 0.000 0.291 99 R C -1.319 174.777 176.300 -0.339 0.000 0.963 99 R CA -0.759 55.234 56.100 -0.178 0.000 0.901 99 R CB 1.526 31.746 30.300 -0.133 0.000 1.160 99 R HN 0.523 nan 8.270 nan 0.000 0.457 100 W N 2.220 123.428 121.300 -0.153 0.000 2.362 100 W HA 0.299 4.959 4.660 0.000 0.000 0.316 100 W C -0.112 176.196 176.519 -0.352 0.000 1.024 100 W CA -0.476 56.724 57.345 -0.243 0.000 1.270 100 W CB 1.480 30.827 29.460 -0.189 0.000 1.273 100 W HN 0.353 nan 8.180 nan 0.000 0.424 101 Q N 2.965 122.620 119.800 -0.243 0.000 2.307 101 Q HA 0.528 4.868 4.340 0.000 0.000 0.262 101 Q C -1.496 174.303 176.000 -0.334 0.000 0.961 101 Q CA -0.621 55.057 55.803 -0.207 0.000 0.882 101 Q CB 0.951 29.613 28.738 -0.126 0.000 1.264 101 Q HN 0.340 nan 8.270 nan 0.000 0.446 102 F N 2.751 122.775 119.950 0.124 0.000 2.402 102 F HA 0.341 4.868 4.527 0.000 0.000 0.355 102 F C -0.154 175.662 175.800 0.028 0.000 1.123 102 F CA -0.834 57.223 58.000 0.095 0.000 1.021 102 F CB 1.333 40.402 39.000 0.114 0.000 1.160 102 F HN 0.419 nan 8.300 nan 0.000 0.451 103 D N 4.318 124.826 120.400 0.180 0.000 2.210 103 D HA 0.386 5.026 4.640 0.000 0.000 0.249 103 D C 0.024 176.377 176.300 0.088 0.000 1.078 103 D CA 0.013 54.064 54.000 0.085 0.000 0.875 103 D CB 2.195 43.019 40.800 0.039 0.000 1.175 103 D HN 0.348 nan 8.370 nan 0.000 0.440 104 I N 1.419 122.019 120.570 0.051 0.000 2.392 104 I HA 0.105 4.276 4.170 0.000 0.000 0.295 104 I C 0.223 176.355 176.117 0.025 0.000 0.985 104 I CA -0.553 60.772 61.300 0.041 0.000 1.221 104 I CB 1.482 39.499 38.000 0.029 0.000 1.366 104 I HN 0.133 nan 8.210 nan 0.000 0.467 105 E N 5.051 125.267 120.200 0.028 0.000 2.376 105 E HA 0.208 4.558 4.350 0.000 0.000 0.236 105 E C -1.210 175.403 176.600 0.021 0.000 0.962 105 E CA -0.281 56.130 56.400 0.018 0.000 0.768 105 E CB 0.814 30.524 29.700 0.017 0.000 1.236 105 E HN 0.531 nan 8.360 nan 0.000 0.431 106 c N 3.893 122.500 118.600 0.012 0.000 2.394 106 c HA 0.420 4.990 4.570 0.000 0.000 0.362 106 c C -0.695 173.399 174.090 0.007 0.000 1.268 106 c CA -0.557 55.780 56.329 0.013 0.000 1.828 106 c CB -0.707 41.805 42.510 0.004 0.000 2.442 106 c HN 0.573 nan 8.230 nan 0.000 0.549 107 D N 4.826 125.237 120.400 0.018 0.000 2.381 107 D HA 0.299 4.939 4.640 0.000 0.000 0.235 107 D C -0.331 175.974 176.300 0.009 0.000 1.068 107 D CA -0.093 53.915 54.000 0.012 0.000 0.832 107 D CB 1.023 41.838 40.800 0.024 0.000 1.101 107 D HN 0.548 nan 8.370 nan 0.000 0.515 108 K N 1.083 121.477 120.400 -0.010 0.000 2.440 108 K HA 0.401 4.721 4.320 0.000 0.000 0.270 108 K C 0.135 176.737 176.600 0.003 0.000 0.980 108 K CA 0.040 56.313 56.287 -0.024 0.000 0.953 108 K CB 0.325 32.795 32.500 -0.049 0.000 0.925 108 K HN 0.529 nan 8.250 nan 0.000 0.497 109 T N -2.195 112.370 114.554 0.019 0.000 3.193 109 T HA 0.586 4.936 4.350 0.000 0.000 0.332 109 T C -1.357 173.405 174.700 0.103 0.000 1.208 109 T CA -1.120 61.012 62.100 0.054 0.000 1.080 109 T CB 1.651 70.558 68.868 0.064 0.000 1.180 109 T HN 0.586 nan 8.240 nan 0.000 0.469 110 A N 3.175 126.048 122.820 0.088 0.000 2.385 110 A HA 0.790 5.110 4.320 0.000 0.000 0.290 110 A C 0.037 177.662 177.584 0.069 0.000 1.094 110 A CA -0.960 51.149 52.037 0.120 0.000 0.729 110 A CB 0.487 19.570 19.000 0.139 0.000 1.194 110 A HN 1.134 nan 8.150 nan 0.000 0.442 121 Q N 0.852 120.704 119.800 0.087 0.000 2.250 121 Q HA 0.134 4.474 4.340 0.000 0.000 0.200 121 Q C 1.792 177.859 176.000 0.111 0.000 0.941 121 Q CA 1.306 57.184 55.803 0.125 0.000 0.872 121 Q CB -0.268 28.548 28.738 0.129 0.000 0.965 121 Q HN 0.574 nan 8.270 nan 0.000 0.480 122 K N 0.965 121.412 120.400 0.079 0.000 2.173 122 K HA -0.190 4.130 4.320 0.000 0.000 0.207 122 K C 1.578 178.216 176.600 0.064 0.000 1.046 122 K CA 1.669 57.995 56.287 0.064 0.000 0.929 122 K CB -0.583 31.946 32.500 0.048 0.000 0.720 122 K HN 0.337 nan 8.250 nan 0.000 0.453 123 A N 1.061 123.921 122.820 0.068 0.000 1.828 123 A HA -0.112 4.208 4.320 0.000 0.000 0.215 123 A C 2.247 179.876 177.584 0.075 0.000 1.203 123 A CA 1.926 54.001 52.037 0.064 0.000 0.614 123 A CB -0.844 18.196 19.000 0.068 0.000 0.844 123 A HN 0.344 nan 8.150 nan 0.000 0.445 124 I N -0.413 120.220 120.570 0.104 0.000 2.151 124 I HA -0.378 3.792 4.170 0.000 0.000 0.243 124 I C 2.811 178.984 176.117 0.094 0.000 1.080 124 I CA 1.799 63.176 61.300 0.128 0.000 1.339 124 I CB -0.915 37.109 38.000 0.041 0.000 1.039 124 I HN 0.467 nan 8.210 nan 0.000 0.409 125 Q N 0.798 120.648 119.800 0.084 0.000 2.082 125 Q HA -0.289 4.051 4.340 0.000 0.000 0.211 125 Q C 1.952 177.981 176.000 0.048 0.000 1.002 125 Q CA 2.299 58.148 55.803 0.076 0.000 0.868 125 Q CB -0.378 28.409 28.738 0.081 0.000 0.931 125 Q HN 0.554 nan 8.270 nan 0.000 0.414 126 D N 0.011 120.432 120.400 0.035 0.000 2.144 126 D HA -0.132 4.508 4.640 0.000 0.000 0.199 126 D C 1.879 178.167 176.300 -0.020 0.000 0.984 126 D CA 0.757 54.764 54.000 0.012 0.000 0.834 126 D CB -0.130 40.677 40.800 0.012 0.000 0.955 126 D HN 0.170 nan 8.370 nan 0.000 0.465 127 E N 0.714 120.886 120.200 -0.047 0.000 2.023 127 E HA -0.143 4.207 4.350 0.000 0.000 0.196 127 E C 2.480 178.948 176.600 -0.221 0.000 1.003 127 E CA 0.466 56.756 56.400 -0.185 0.000 0.809 127 E CB -0.463 29.049 29.700 -0.313 0.000 0.755 127 E HN 0.368 nan 8.360 nan 0.000 0.449 128 I N 0.761 121.276 120.570 -0.091 0.000 2.113 128 I HA -0.350 3.820 4.170 0.000 0.000 0.242 128 I C 2.637 178.765 176.117 0.019 0.000 1.064 128 I CA 1.443 62.772 61.300 0.048 0.000 1.320 128 I CB -0.628 37.486 38.000 0.189 0.000 1.028 128 I HN 0.100 nan 8.210 nan 0.000 0.406 129 R N 1.008 121.517 120.500 0.015 0.000 2.115 129 R HA -0.228 4.112 4.340 0.000 0.000 0.239 129 R C 2.625 178.935 176.300 0.017 0.000 1.133 129 R CA 2.401 58.511 56.100 0.017 0.000 0.935 129 R CB -0.773 29.536 30.300 0.015 0.000 0.853 129 R HN 0.530 nan 8.270 nan 0.000 0.433 130 S N 0.365 116.064 115.700 -0.002 0.000 2.402 130 S HA -0.137 4.333 4.470 0.000 0.000 0.233 130 S C 2.110 176.730 174.600 0.034 0.000 1.030 130 S CA 1.736 59.941 58.200 0.008 0.000 1.003 130 S CB -0.458 62.735 63.200 -0.012 0.000 0.813 130 S HN 0.133 nan 8.310 nan 0.000 0.477 131 V N 2.251 122.180 119.914 0.025 0.000 2.239 131 V HA -0.094 4.026 4.120 0.000 0.000 0.242 131 V C 2.611 178.789 176.094 0.139 0.000 1.038 131 V CA 1.661 64.017 62.300 0.094 0.000 1.002 131 V CB -0.699 31.167 31.823 0.072 0.000 0.641 131 V HN 0.456 nan 8.190 nan 0.000 0.449 132 I N 0.278 120.916 120.570 0.113 0.000 2.194 132 I HA -0.254 3.916 4.170 0.000 0.000 0.246 132 I C 2.545 178.722 176.117 0.100 0.000 1.093 132 I CA 1.744 63.110 61.300 0.110 0.000 1.355 132 I CB -1.482 36.562 38.000 0.073 0.000 1.046 132 I HN 0.349 nan 8.210 nan 0.000 0.413 133 R N 0.729 121.275 120.500 0.076 0.000 2.083 133 R HA -0.200 4.140 4.340 0.000 0.000 0.237 133 R C 2.313 178.663 176.300 0.084 0.000 1.137 133 R CA 1.554 57.693 56.100 0.065 0.000 0.951 133 R CB -0.054 30.273 30.300 0.045 0.000 0.851 133 R HN 0.481 nan 8.270 nan 0.000 0.434 134 Q N 0.290 120.154 119.800 0.106 0.000 1.975 134 Q HA -0.195 4.145 4.340 0.000 0.000 0.205 134 Q C 2.297 178.412 176.000 0.191 0.000 0.990 134 Q CA 2.085 57.967 55.803 0.131 0.000 0.845 134 Q CB -0.271 28.554 28.738 0.145 0.000 0.913 134 Q HN 0.388 nan 8.270 nan 0.000 0.420 135 I N 0.583 121.310 120.570 0.262 0.000 2.143 135 I HA -0.389 3.781 4.170 0.000 0.000 0.245 135 I C 2.344 178.636 176.117 0.292 0.000 1.068 135 I CA 1.533 63.053 61.300 0.368 0.000 1.326 135 I CB -0.563 37.576 38.000 0.232 0.000 1.028 135 I HN 0.309 nan 8.210 nan 0.000 0.412 136 T N 0.449 115.104 114.554 0.168 0.000 2.737 136 T HA -0.130 4.220 4.350 0.000 0.000 0.265 136 T C 2.005 176.740 174.700 0.059 0.000 1.038 136 T CA 1.470 63.636 62.100 0.109 0.000 1.144 136 T CB -0.333 68.578 68.868 0.071 0.000 0.866 136 T HN 0.515 nan 8.240 nan 0.000 0.434 137 A N 0.964 123.805 122.820 0.036 0.000 2.019 137 A HA -0.105 4.215 4.320 0.000 0.000 0.219 137 A C 2.469 179.981 177.584 -0.119 0.000 1.164 137 A CA 1.904 53.907 52.037 -0.057 0.000 0.644 137 A CB -1.021 17.967 19.000 -0.020 0.000 0.805 137 A HN 0.476 nan 8.150 nan 0.000 0.449 138 T N -0.785 113.788 114.554 0.032 0.000 2.698 138 T HA -0.119 4.232 4.350 0.000 0.000 0.260 138 T C 1.908 176.633 174.700 0.042 0.000 1.044 138 T CA 1.470 63.595 62.100 0.042 0.000 1.149 138 T CB -0.716 68.204 68.868 0.086 0.000 0.864 138 T HN 0.401 nan 8.240 nan 0.000 0.419 139 V N 1.727 121.766 119.914 0.209 0.000 2.764 139 V HA -0.256 3.864 4.120 0.000 0.000 0.261 139 V C 2.198 178.304 176.094 0.020 0.000 1.108 139 V CA 2.452 64.870 62.300 0.196 0.000 1.129 139 V CB -1.225 30.730 31.823 0.221 0.000 0.701 139 V HN 0.558 nan 8.190 nan 0.000 0.495 140 T N 0.646 115.116 114.554 -0.140 0.000 2.720 140 T HA -0.133 4.217 4.350 0.000 0.000 0.268 140 T C 1.280 175.853 174.700 -0.212 0.000 1.037 140 T CA 2.328 64.249 62.100 -0.299 0.000 1.144 140 T CB -0.352 68.128 68.868 -0.646 0.000 0.864 140 T HN 0.642 nan 8.240 nan 0.000 0.444 141 F N 0.649 120.606 119.950 0.011 0.000 2.776 141 F HA 0.390 4.917 4.527 0.000 0.000 0.300 141 F C 0.789 176.577 175.800 -0.020 0.000 1.116 141 F CA -0.671 57.322 58.000 -0.013 0.000 1.375 141 F CB -0.554 38.425 39.000 -0.034 0.000 1.109 141 F HN 0.068 nan 8.300 nan 0.000 0.585 142 L N 2.497 123.804 121.223 0.141 0.000 2.417 142 L HA 0.265 4.605 4.340 0.000 0.000 0.268 142 L C -1.636 175.280 176.870 0.077 0.000 1.158 142 L CA -1.969 52.923 54.840 0.086 0.000 0.819 142 L CB -0.104 42.006 42.059 0.086 0.000 1.112 142 L HN -0.143 nan 8.230 nan 0.000 0.458 143 P HA 0.083 nan 4.420 nan 0.000 0.274 143 P C -0.681 176.646 177.300 0.046 0.000 1.246 143 P CA -0.697 62.430 63.100 0.044 0.000 0.795 143 P CB 1.009 32.727 31.700 0.030 0.000 1.006 144 L N 1.248 122.492 121.223 0.034 0.000 2.456 144 L HA 0.119 4.459 4.340 0.000 0.000 0.272 144 L C 0.230 177.119 176.870 0.033 0.000 1.189 144 L CA -0.001 54.857 54.840 0.029 0.000 0.846 144 L CB -0.525 41.543 42.059 0.016 0.000 1.111 144 L HN 0.238 nan 8.230 nan 0.000 0.475 145 L N 4.829 126.076 121.223 0.039 0.000 2.418 145 L HA 0.276 4.616 4.340 0.000 0.000 0.265 145 L C 0.840 177.725 176.870 0.023 0.000 1.143 145 L CA -0.008 54.857 54.840 0.041 0.000 0.809 145 L CB 0.671 42.766 42.059 0.059 0.000 1.124 145 L HN 0.837 nan 8.230 nan 0.000 0.456 146 E N 0.666 120.878 120.200 0.020 0.000 2.703 146 E HA 0.135 4.485 4.350 0.000 0.000 0.214 146 E C -0.338 176.267 176.600 0.008 0.000 0.944 146 E CA -0.139 56.268 56.400 0.011 0.000 1.299 146 E CB 0.628 30.333 29.700 0.008 0.000 1.189 146 E HN 0.366 nan 8.360 nan 0.000 0.597 147 V N -1.040 118.882 119.914 0.013 0.000 3.113 147 V HA 0.696 4.816 4.120 0.000 0.000 0.316 147 V C 0.150 176.250 176.094 0.009 0.000 1.125 147 V CA -0.771 61.534 62.300 0.009 0.000 1.026 147 V CB 1.702 33.531 31.823 0.011 0.000 1.080 147 V HN 0.132 nan 8.190 nan 0.000 0.444 148 S N 0.468 116.169 115.700 0.002 0.000 2.596 148 S HA 0.604 5.074 4.470 0.000 0.000 0.260 148 S C 0.079 174.686 174.600 0.012 0.000 1.336 148 S CA 0.261 58.459 58.200 -0.004 0.000 0.993 148 S CB 0.414 63.606 63.200 -0.012 0.000 0.923 148 S HN 1.973 nan 8.310 nan 0.000 0.567 149 C N -0.692 118.617 119.300 0.015 0.000 3.275 149 C HA 0.738 5.198 4.460 0.000 0.000 0.345 149 C C -0.531 174.492 174.990 0.055 0.000 1.257 149 C CA -1.121 57.924 59.018 0.044 0.000 1.203 149 C CB 0.658 28.446 27.740 0.080 0.000 1.492 149 C HN 0.922 nan 8.230 nan 0.000 0.484 150 S N 0.493 116.235 115.700 0.071 0.000 2.537 150 S HA 0.848 5.319 4.470 0.000 0.000 0.301 150 S C -1.109 173.585 174.600 0.156 0.000 1.092 150 S CA -0.385 57.862 58.200 0.078 0.000 1.048 150 S CB 1.219 64.441 63.200 0.036 0.000 1.053 150 S HN 0.753 nan 8.310 nan 0.000 0.501 151 F N 1.317 121.141 119.950 -0.210 0.000 2.399 151 F HA 0.471 4.998 4.527 0.000 0.000 0.334 151 F C 0.180 175.844 175.800 -0.225 0.000 1.097 151 F CA -0.855 56.927 58.000 -0.365 0.000 1.076 151 F CB 1.449 39.840 39.000 -1.015 0.000 1.162 151 F HN 0.593 nan 8.300 nan 0.000 0.495 152 D N 4.847 125.183 120.400 -0.108 0.000 2.473 152 D HA 0.212 4.852 4.640 0.000 0.000 0.253 152 D C -0.719 175.641 176.300 0.100 0.000 1.233 152 D CA -0.214 53.820 54.000 0.056 0.000 0.908 152 D CB 2.318 43.145 40.800 0.044 0.000 1.170 152 D HN 0.345 nan 8.370 nan 0.000 0.558 153 L N 2.575 123.982 121.223 0.306 0.000 2.326 153 L HA 0.435 4.775 4.340 0.000 0.000 0.278 153 L C -0.745 176.280 176.870 0.258 0.000 1.092 153 L CA -0.485 54.586 54.840 0.385 0.000 0.810 153 L CB 0.842 43.308 42.059 0.678 0.000 1.153 153 L HN 0.215 nan 8.230 nan 0.000 0.439 154 L N 6.281 127.601 121.223 0.162 0.000 2.377 154 L HA 0.406 4.747 4.340 0.000 0.000 0.270 154 L C -0.590 176.259 176.870 -0.036 0.000 0.991 154 L CA -0.661 54.165 54.840 -0.024 0.000 0.851 154 L CB 1.760 43.703 42.059 -0.193 0.000 1.218 154 L HN 0.440 nan 8.230 nan 0.000 0.420 155 I N 2.854 123.383 120.570 -0.068 0.000 2.337 155 I HA 0.177 4.347 4.170 0.000 0.000 0.291 155 I C -0.336 175.661 176.117 -0.198 0.000 1.046 155 I CA -0.215 61.033 61.300 -0.087 0.000 1.324 155 I CB 0.169 38.092 38.000 -0.129 0.000 1.409 155 I HN 0.422 nan 8.210 nan 0.000 0.494 156 Y N 5.071 125.336 120.300 -0.058 0.000 2.367 156 Y HA 0.357 4.907 4.550 0.000 0.000 0.342 156 Y C 1.082 176.918 175.900 -0.105 0.000 0.979 156 Y CA -0.231 57.837 58.100 -0.053 0.000 1.161 156 Y CB 1.379 39.820 38.460 -0.032 0.000 1.155 156 Y HN 0.616 nan 8.280 nan 0.000 0.503 157 T N -0.730 113.810 114.554 -0.024 0.000 2.907 157 T HA 0.402 4.752 4.350 0.000 0.000 0.290 157 T C -0.474 174.183 174.700 -0.071 0.000 1.066 157 T CA -1.272 60.757 62.100 -0.120 0.000 1.012 157 T CB 1.604 70.278 68.868 -0.324 0.000 1.184 157 T HN 0.262 nan 8.240 nan 0.000 0.522 158 D N 0.512 120.861 120.400 -0.086 0.000 2.352 158 D HA 0.079 4.719 4.640 0.000 0.000 0.238 158 D C 1.244 177.508 176.300 -0.060 0.000 1.286 158 D CA -0.347 53.619 54.000 -0.057 0.000 0.923 158 D CB 0.697 41.463 40.800 -0.056 0.000 1.146 158 D HN 0.715 nan 8.370 nan 0.000 0.471 159 K N 0.294 120.671 120.400 -0.038 0.000 2.097 159 K HA -0.158 4.162 4.320 0.000 0.000 0.205 159 K C 0.839 177.413 176.600 -0.043 0.000 1.050 159 K CA 1.180 57.446 56.287 -0.035 0.000 0.938 159 K CB 0.120 32.609 32.500 -0.018 0.000 0.718 159 K HN 0.259 nan 8.250 nan 0.000 0.442 160 D N 1.301 121.677 120.400 -0.041 0.000 2.095 160 D HA -0.190 4.450 4.640 0.000 0.000 0.192 160 D C 0.863 177.134 176.300 -0.048 0.000 0.990 160 D CA 0.519 54.498 54.000 -0.035 0.000 0.836 160 D CB -0.695 40.088 40.800 -0.029 0.000 0.979 160 D HN 0.118 nan 8.370 nan 0.000 0.447 161 L N 1.268 122.442 121.223 -0.082 0.000 2.714 161 L HA -0.103 4.237 4.340 0.000 0.000 0.301 161 L C -0.105 176.710 176.870 -0.091 0.000 1.248 161 L CA 0.142 54.915 54.840 -0.111 0.000 0.885 161 L CB 0.345 42.243 42.059 -0.268 0.000 1.143 161 L HN -0.017 nan 8.230 nan 0.000 0.500 162 V N 4.298 124.202 119.914 -0.016 0.000 2.288 162 V HA 0.331 4.451 4.120 0.000 0.000 0.266 162 V C 0.249 176.394 176.094 0.085 0.000 1.048 162 V CA -1.024 61.294 62.300 0.030 0.000 0.842 162 V CB 0.675 32.542 31.823 0.074 0.000 1.064 162 V HN 0.490 nan 8.190 nan 0.000 0.472 163 V N 7.433 127.357 119.914 0.017 0.000 2.484 163 V HA 0.069 4.189 4.120 0.000 0.000 0.276 163 V C -1.531 174.706 176.094 0.237 0.000 0.976 163 V CA -0.395 61.982 62.300 0.129 0.000 1.141 163 V CB -0.594 31.268 31.823 0.066 0.000 0.975 163 V HN 0.791 nan 8.190 nan 0.000 0.466 164 P HA -0.074 nan 4.420 nan 0.000 0.264 164 P C 1.011 178.450 177.300 0.232 0.000 1.173 164 P CA 0.154 63.403 63.100 0.248 0.000 0.761 164 P CB 0.556 32.410 31.700 0.256 0.000 0.794 165 E N 3.705 123.998 120.200 0.154 0.000 2.409 165 E HA -0.203 4.147 4.350 0.000 0.000 0.198 165 E C 1.310 177.981 176.600 0.118 0.000 1.024 165 E CA 1.068 57.541 56.400 0.122 0.000 0.861 165 E CB 0.083 29.832 29.700 0.081 0.000 0.788 165 E HN 0.525 nan 8.360 nan 0.000 0.521 166 K N -1.179 119.303 120.400 0.136 0.000 2.305 166 K HA -0.115 4.205 4.320 0.000 0.000 0.199 166 K C 1.285 177.965 176.600 0.134 0.000 1.047 166 K CA 0.337 56.686 56.287 0.105 0.000 0.976 166 K CB -0.452 32.099 32.500 0.086 0.000 0.765 166 K HN 0.028 nan 8.250 nan 0.000 0.474 167 W N 3.418 124.759 121.300 0.068 0.000 3.387 167 W HA 0.085 4.745 4.660 0.000 0.000 0.403 167 W C -0.260 176.317 176.519 0.097 0.000 1.073 167 W CA 0.275 57.672 57.345 0.088 0.000 1.866 167 W CB 0.341 29.900 29.460 0.165 0.000 0.981 167 W HN 0.249 nan 8.180 nan 0.000 0.802 168 E N -0.602 119.662 120.200 0.107 0.000 4.976 168 E HA -0.460 3.890 4.350 0.000 0.000 0.222 168 E C 1.219 177.904 176.600 0.142 0.000 0.944 168 E CA 2.079 58.513 56.400 0.056 0.000 1.778 168 E CB -1.404 28.252 29.700 -0.073 0.000 1.790 168 E HN 0.615 nan 8.360 nan 0.000 0.404 169 E N -0.625 119.741 120.200 0.276 0.000 4.250 169 E HA -0.245 4.105 4.350 0.000 0.000 0.325 169 E C -0.707 176.027 176.600 0.222 0.000 0.640 169 E CA 1.457 58.000 56.400 0.238 0.000 1.343 169 E CB -1.218 28.561 29.700 0.132 0.000 1.759 169 E HN 0.291 nan 8.360 nan 0.000 0.401 170 S N 0.009 115.815 115.700 0.177 0.000 2.451 170 S HA 0.584 5.054 4.470 0.000 0.000 0.301 170 S C 0.033 174.720 174.600 0.146 0.000 1.116 170 S CA -0.160 58.131 58.200 0.152 0.000 1.093 170 S CB 1.669 64.918 63.200 0.082 0.000 1.017 170 S HN 0.431 nan 8.310 nan 0.000 0.482 171 G N 3.695 112.648 108.800 0.254 0.000 2.335 171 G HA2 0.343 4.303 3.960 0.000 0.000 0.268 171 G HA3 0.343 4.303 3.960 0.000 0.000 0.268 171 G C -2.771 172.157 174.900 0.047 0.000 1.228 171 G CA -0.966 44.280 45.100 0.243 0.000 0.968 171 G HN 0.352 nan 8.290 nan 0.000 0.459 172 P HA 0.028 nan 4.420 nan 0.000 0.260 172 P C -0.296 177.171 177.300 0.279 0.000 1.172 172 P CA 0.572 63.643 63.100 -0.048 0.000 0.760 172 P CB 0.371 31.938 31.700 -0.222 0.000 0.773 173 Q N 3.331 123.252 119.800 0.201 0.000 2.309 173 Q HA 0.568 4.908 4.340 0.000 0.000 0.270 173 Q C -0.970 175.097 176.000 0.112 0.000 1.023 173 Q CA -0.972 54.930 55.803 0.164 0.000 0.758 173 Q CB 1.129 29.929 28.738 0.104 0.000 1.247 173 Q HN 0.360 nan 8.270 nan 0.000 0.455 174 F N 2.095 121.991 119.950 -0.089 0.000 2.399 174 F HA 0.713 5.241 4.527 0.000 0.000 0.334 174 F C -0.956 174.815 175.800 -0.049 0.000 1.097 174 F CA -1.222 56.735 58.000 -0.072 0.000 1.076 174 F CB 0.833 39.771 39.000 -0.104 0.000 1.162 174 F HN 0.392 nan 8.300 nan 0.000 0.495 175 I N 2.112 122.650 120.570 -0.053 0.000 2.822 175 I HA 0.405 4.575 4.170 0.000 0.000 0.312 175 I C -0.358 175.757 176.117 -0.003 0.000 1.011 175 I CA -0.643 60.577 61.300 -0.132 0.000 1.105 175 I CB 1.890 39.865 38.000 -0.043 0.000 1.291 175 I HN 0.727 nan 8.210 nan 0.000 0.474 176 T N 3.088 117.611 114.554 -0.052 0.000 3.103 176 T HA 0.123 4.473 4.350 0.000 0.000 0.352 176 T C 0.733 175.419 174.700 -0.023 0.000 1.048 176 T CA -0.347 61.765 62.100 0.020 0.000 1.175 176 T CB 0.222 69.127 68.868 0.061 0.000 1.029 176 T HN 0.496 nan 8.240 nan 0.000 0.498 177 N N 2.090 120.786 118.700 -0.006 0.000 2.515 177 N HA -0.030 4.710 4.740 0.000 0.000 0.185 177 N C 0.769 176.272 175.510 -0.013 0.000 1.109 177 N CA -0.024 53.018 53.050 -0.014 0.000 0.903 177 N CB 0.186 38.670 38.487 -0.005 0.000 0.969 177 N HN 0.636 nan 8.380 nan 0.000 0.450 178 S N 0.193 115.890 115.700 -0.005 0.000 2.537 178 S HA 0.079 4.549 4.470 0.000 0.000 0.286 178 S C 0.462 175.048 174.600 -0.024 0.000 1.299 178 S CA -0.721 57.476 58.200 -0.005 0.000 1.067 178 S CB 1.254 64.461 63.200 0.012 0.000 0.864 178 S HN 0.266 nan 8.310 nan 0.000 0.494 179 E N 1.588 121.777 120.200 -0.018 0.000 2.451 179 E HA 0.035 4.385 4.350 0.000 0.000 0.256 179 E C 0.567 177.149 176.600 -0.030 0.000 1.294 179 E CA 0.613 56.999 56.400 -0.024 0.000 1.005 179 E CB 0.046 29.738 29.700 -0.013 0.000 0.990 179 E HN 0.713 nan 8.360 nan 0.000 0.505 180 E N -2.047 118.134 120.200 -0.030 0.000 4.071 180 E HA -0.140 4.211 4.350 0.000 0.000 0.355 180 E C -0.851 175.714 176.600 -0.058 0.000 0.653 180 E CA 0.998 57.383 56.400 -0.026 0.000 1.298 180 E CB -1.997 27.702 29.700 -0.001 0.000 1.712 180 E HN 0.173 nan 8.360 nan 0.000 0.416 181 V N 1.743 121.591 119.914 -0.110 0.000 2.525 181 V HA 0.273 4.393 4.120 0.000 0.000 0.299 181 V C 1.379 177.360 176.094 -0.188 0.000 1.034 181 V CA -0.576 61.590 62.300 -0.224 0.000 0.863 181 V CB 1.893 33.466 31.823 -0.418 0.000 0.999 181 V HN 0.036 nan 8.190 nan 0.000 0.423 182 R N 2.069 122.477 120.500 -0.152 0.000 2.083 182 R HA -0.086 4.254 4.340 0.000 0.000 0.237 182 R C 0.877 177.116 176.300 -0.101 0.000 1.137 182 R CA 1.001 57.050 56.100 -0.085 0.000 0.951 182 R CB -0.031 30.253 30.300 -0.026 0.000 0.851 182 R HN 0.502 nan 8.270 nan 0.000 0.434 183 L N 1.443 122.561 121.223 -0.174 0.000 2.514 183 L HA -0.087 4.253 4.340 0.000 0.000 0.280 183 L C 1.047 177.821 176.870 -0.159 0.000 1.223 183 L CA 0.859 55.603 54.840 -0.160 0.000 0.864 183 L CB 0.610 42.544 42.059 -0.209 0.000 1.118 183 L HN -0.002 nan 8.230 nan 0.000 0.494 184 R N 1.566 121.992 120.500 -0.122 0.000 2.444 184 R HA 0.268 4.608 4.340 0.000 0.000 0.201 184 R C -0.334 175.863 176.300 -0.172 0.000 0.861 184 R CA 0.741 56.769 56.100 -0.121 0.000 1.034 184 R CB 0.056 30.314 30.300 -0.070 0.000 1.347 184 R HN 0.757 nan 8.270 nan 0.000 0.659 185 S N -0.265 115.334 115.700 -0.169 0.000 2.572 185 S HA 0.540 5.010 4.470 0.000 0.000 0.274 185 S C -1.181 173.325 174.600 -0.156 0.000 1.150 185 S CA -0.706 57.364 58.200 -0.218 0.000 0.944 185 S CB 1.492 64.632 63.200 -0.099 0.000 1.071 185 S HN 0.153 nan 8.310 nan 0.000 0.479 186 F N 3.816 123.451 119.950 -0.525 0.000 2.449 186 F HA 0.663 5.190 4.527 0.000 0.000 0.342 186 F C -0.163 175.533 175.800 -0.173 0.000 1.127 186 F CA -0.284 57.540 58.000 -0.294 0.000 0.975 186 F CB 1.804 40.506 39.000 -0.496 0.000 1.146 186 F HN 0.893 nan 8.300 nan 0.000 0.444 187 T N 1.997 116.921 114.554 0.616 0.000 2.921 187 T HA 0.510 4.860 4.350 0.000 0.000 0.297 187 T C -0.732 174.363 174.700 0.659 0.000 1.013 187 T CA -0.561 61.858 62.100 0.533 0.000 0.990 187 T CB 1.783 70.825 68.868 0.290 0.000 1.023 187 T HN 0.449 nan 8.240 nan 0.000 0.447 188 T N 2.839 117.826 114.554 0.720 0.000 2.925 188 T HA 0.784 5.134 4.350 0.000 0.000 0.285 188 T C -0.597 174.441 174.700 0.563 0.000 1.021 188 T CA -0.497 62.012 62.100 0.682 0.000 1.042 188 T CB 1.622 70.978 68.868 0.813 0.000 1.037 188 T HN 0.887 nan 8.240 nan 0.000 0.481 189 T N 2.018 116.817 114.554 0.407 0.000 3.097 189 T HA 0.429 4.780 4.350 0.000 0.000 0.332 189 T C -0.791 174.013 174.700 0.173 0.000 1.269 189 T CA -0.558 61.730 62.100 0.313 0.000 1.076 189 T CB 0.933 69.977 68.868 0.292 0.000 1.209 189 T HN 0.421 nan 8.240 nan 0.000 0.474 190 I N 2.838 123.439 120.570 0.052 0.000 2.331 190 I HA 0.324 4.494 4.170 0.000 0.000 0.292 190 I C -0.462 175.560 176.117 -0.159 0.000 0.998 190 I CA -0.548 60.676 61.300 -0.127 0.000 1.267 190 I CB 0.883 38.705 38.000 -0.297 0.000 1.386 190 I HN 0.652 nan 8.210 nan 0.000 0.476 191 H N 5.721 124.575 119.070 -0.360 0.000 2.725 191 H HA 0.282 4.838 4.556 0.000 0.000 0.283 191 H C -0.674 174.537 175.328 -0.195 0.000 1.110 191 H CA -0.631 55.222 56.048 -0.324 0.000 1.289 191 H CB 0.695 30.109 29.762 -0.580 0.000 1.400 191 H HN 0.289 nan 8.280 nan 0.000 0.493 192 K N 2.866 123.216 120.400 -0.084 0.000 2.349 192 K HA 0.308 4.628 4.320 0.000 0.000 0.289 192 K C -0.658 175.961 176.600 0.032 0.000 1.064 192 K CA -0.282 55.976 56.287 -0.048 0.000 0.947 192 K CB 1.092 33.539 32.500 -0.087 0.000 1.007 192 K HN 0.202 nan 8.250 nan 0.000 0.478 193 V N 4.314 124.273 119.914 0.075 0.000 2.488 193 V HA 0.116 4.236 4.120 0.000 0.000 0.293 193 V C -0.203 175.915 176.094 0.039 0.000 1.027 193 V CA -1.146 61.203 62.300 0.081 0.000 0.862 193 V CB 1.073 32.986 31.823 0.150 0.000 1.008 193 V HN 0.919 nan 8.190 nan 0.000 0.428 194 N N 2.648 121.359 118.700 0.018 0.000 5.495 194 N HA -0.206 4.534 4.740 0.000 0.000 0.335 194 N C -0.101 175.407 175.510 -0.004 0.000 0.914 194 N CA 1.268 54.321 53.050 0.006 0.000 1.149 194 N CB -0.544 37.947 38.487 0.006 0.000 0.791 194 N HN 1.299 nan 8.380 nan 0.000 0.517 195 S N -2.247 113.448 115.700 -0.008 0.000 2.565 195 S HA 0.748 5.218 4.470 0.000 0.000 0.274 195 S C -1.415 173.174 174.600 -0.019 0.000 1.144 195 S CA -1.023 57.166 58.200 -0.017 0.000 0.849 195 S CB 2.037 65.227 63.200 -0.016 0.000 1.103 195 S HN 0.472 nan 8.310 nan 0.000 0.455 196 M N 1.843 121.421 119.600 -0.036 0.000 2.464 196 M HA 0.641 5.121 4.480 0.000 0.000 0.308 196 M C -1.380 174.864 176.300 -0.094 0.000 1.127 196 M CA -0.951 54.319 55.300 -0.050 0.000 0.913 196 M CB 1.892 34.461 32.600 -0.052 0.000 1.689 196 M HN 0.716 nan 8.290 nan 0.000 0.445 197 V N 1.835 121.666 119.914 -0.138 0.000 2.525 197 V HA 0.744 4.864 4.120 0.000 0.000 0.299 197 V C -0.051 175.691 176.094 -0.587 0.000 1.034 197 V CA -1.213 60.883 62.300 -0.341 0.000 0.863 197 V CB 1.461 33.099 31.823 -0.309 0.000 0.999 197 V HN 0.960 nan 8.190 nan 0.000 0.423 198 A N 4.218 126.709 122.820 -0.547 0.000 2.331 198 A HA 0.748 5.068 4.320 0.000 0.000 0.283 198 A C -0.953 176.255 177.584 -0.627 0.000 1.142 198 A CA -0.128 51.651 52.037 -0.431 0.000 0.812 198 A CB 0.157 19.029 19.000 -0.213 0.000 1.074 198 A HN 0.831 nan 8.150 nan 0.000 0.497 199 Y N 1.913 122.209 120.300 -0.006 0.000 2.787 199 Y HA 0.264 4.814 4.550 0.000 0.000 0.352 199 Y C 0.499 176.397 175.900 -0.004 0.000 1.027 199 Y CA -0.545 57.552 58.100 -0.005 0.000 1.219 199 Y CB 1.075 39.532 38.460 -0.005 0.000 1.110 199 Y HN 0.728 nan 8.280 nan 0.000 0.614 200 K N 4.140 124.593 120.400 0.088 0.000 2.382 200 K HA 0.224 4.544 4.320 0.000 0.000 0.286 200 K C -0.686 175.954 176.600 0.067 0.000 1.062 200 K CA 0.012 56.334 56.287 0.057 0.000 1.000 200 K CB 0.244 32.759 32.500 0.025 0.000 0.954 200 K HN 0.756 nan 8.250 nan 0.000 0.470 201 I N 7.541 128.144 120.570 0.056 0.000 2.428 201 I HA 0.356 4.526 4.170 0.000 0.000 0.279 201 I C -2.353 173.779 176.117 0.027 0.000 1.040 201 I CA -2.127 59.199 61.300 0.042 0.000 1.171 201 I CB 1.132 39.155 38.000 0.038 0.000 1.312 201 I HN 0.668 nan 8.210 nan 0.000 0.470 202 P HA 0.603 nan 4.420 nan 0.000 0.296 202 P C -0.985 176.322 177.300 0.013 0.000 1.310 202 P CA -0.462 62.647 63.100 0.016 0.000 0.900 202 P CB 2.338 34.047 31.700 0.015 0.000 1.111 203 V N 0.000 119.920 119.914 0.010 0.000 2.409 203 V HA 0.000 4.120 4.120 0.000 0.000 0.244 203 V CA 0.000 62.304 62.300 0.007 0.000 1.235 203 V CB 0.000 31.826 31.823 0.006 0.000 1.184 203 V HN 0.000 nan 8.190 nan 0.000 0.556