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_B DATA FIRST_RESID 9 DATA SEQUENCE GSITLRGSAE IVAEFFSFGI NSILYQRGIY PSETFTRVQK YGLTLLVTTD DATA SEQUENCE LELIKYLNNV VEQLKDWLYK cSVQKLVVVI SNIESGEVLE RWQFDIEcDK DATA SEQUENCE TXXXXXXXXX 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 0.000 174.848 174.900 -0.087 0.000 0.946 9 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 10 S N -1.192 114.474 115.700 -0.056 0.000 2.535 10 S HA 0.687 5.157 4.470 0.000 0.000 0.272 10 S C -0.918 173.682 174.600 0.000 0.000 1.149 10 S CA -0.783 57.379 58.200 -0.062 0.000 0.888 10 S CB 1.415 64.570 63.200 -0.074 0.000 1.110 10 S HN 0.802 nan 8.310 nan 0.000 0.463 11 I N 2.281 122.866 120.570 0.025 0.000 2.428 11 I HA 0.319 4.489 4.170 0.000 0.000 0.289 11 I C 0.126 176.367 176.117 0.207 0.000 1.019 11 I CA -0.123 61.270 61.300 0.154 0.000 1.351 11 I CB 1.513 39.700 38.000 0.313 0.000 1.412 11 I HN 0.663 nan 8.210 nan 0.000 0.513 12 T N 7.355 121.995 114.554 0.144 0.000 2.756 12 T HA 0.431 4.781 4.350 0.000 0.000 0.290 12 T C -0.049 174.693 174.700 0.070 0.000 0.985 12 T CA -0.472 61.691 62.100 0.105 0.000 0.955 12 T CB 0.554 69.451 68.868 0.050 0.000 0.930 12 T HN 0.281 nan 8.240 nan 0.000 0.451 13 L N 5.737 127.010 121.223 0.083 0.000 2.288 13 L HA 0.418 4.758 4.340 0.000 0.000 0.283 13 L C 0.710 177.586 176.870 0.011 0.000 1.072 13 L CA -0.638 54.208 54.840 0.010 0.000 0.862 13 L CB 0.182 42.276 42.059 0.059 0.000 1.245 13 L HN 0.485 nan 8.230 nan 0.000 0.432 14 R N 2.492 122.969 120.500 -0.038 0.000 2.346 14 R HA 0.883 5.223 4.340 0.000 0.000 0.311 14 R C -0.039 176.301 176.300 0.067 0.000 0.983 14 R CA -0.614 55.492 56.100 0.011 0.000 0.880 14 R CB 1.890 32.189 30.300 -0.002 0.000 1.100 14 R HN 0.611 nan 8.270 nan 0.000 0.453 15 G N 0.730 109.590 108.800 0.099 0.000 2.341 15 G HA2 0.089 4.049 3.960 0.000 0.000 0.293 15 G HA3 0.089 4.049 3.960 0.000 0.000 0.293 15 G C -0.786 174.174 174.900 0.101 0.000 1.298 15 G CA -0.408 44.775 45.100 0.139 0.000 0.868 15 G HN 0.719 nan 8.290 nan 0.000 0.540 16 S N -0.503 115.250 115.700 0.088 0.000 2.634 16 S HA 0.600 5.070 4.470 0.000 0.000 0.254 16 S C 1.899 176.534 174.600 0.059 0.000 1.299 16 S CA 1.121 59.358 58.200 0.061 0.000 0.974 16 S CB 1.009 64.239 63.200 0.049 0.000 1.001 16 S HN 2.205 nan 8.310 nan 0.000 0.584 17 A N 0.431 123.282 122.820 0.052 0.000 1.861 17 A HA 0.077 4.397 4.320 0.000 0.000 0.212 17 A C 2.134 179.722 177.584 0.005 0.000 1.199 17 A CA 0.847 52.913 52.037 0.048 0.000 0.613 17 A CB -1.120 17.932 19.000 0.086 0.000 0.846 17 A HN 0.855 nan 8.150 nan 0.000 0.446 18 E N -0.462 119.734 120.200 -0.006 0.000 2.284 18 E HA -0.212 4.138 4.350 0.000 0.000 0.200 18 E C 1.648 178.188 176.600 -0.101 0.000 1.008 18 E CA 1.196 57.567 56.400 -0.048 0.000 0.829 18 E CB -0.283 29.395 29.700 -0.036 0.000 0.744 18 E HN 0.620 nan 8.360 nan 0.000 0.491 19 I N -0.524 119.983 120.570 -0.104 0.000 2.512 19 I HA -0.155 4.015 4.170 0.000 0.000 0.247 19 I C 2.195 178.150 176.117 -0.270 0.000 1.094 19 I CA 0.410 61.554 61.300 -0.259 0.000 1.427 19 I CB -0.056 37.834 38.000 -0.183 0.000 1.149 19 I HN -0.192 nan 8.210 nan 0.000 0.438 20 V N 1.472 121.398 119.914 0.019 0.000 2.380 20 V HA -0.354 3.766 4.120 0.000 0.000 0.251 20 V C 2.689 178.834 176.094 0.084 0.000 1.063 20 V CA 1.913 64.325 62.300 0.186 0.000 1.055 20 V CB -1.540 30.371 31.823 0.146 0.000 0.657 20 V HN 0.547 nan 8.190 nan 0.000 0.455 21 A N -0.458 122.358 122.820 -0.006 0.000 1.851 21 A HA -0.327 3.993 4.320 0.000 0.000 0.216 21 A C 2.283 179.804 177.584 -0.106 0.000 1.195 21 A CA 2.212 54.246 52.037 -0.005 0.000 0.622 21 A CB -0.709 18.265 19.000 -0.045 0.000 0.831 21 A HN 0.592 nan 8.150 nan 0.000 0.444 22 E N -1.406 118.615 120.200 -0.298 0.000 2.130 22 E HA -0.224 4.126 4.350 0.000 0.000 0.196 22 E C 1.713 177.864 176.600 -0.747 0.000 0.998 22 E CA 1.496 57.545 56.400 -0.586 0.000 0.806 22 E CB -0.221 29.101 29.700 -0.631 0.000 0.738 22 E HN 0.583 nan 8.360 nan 0.000 0.459 23 F N 0.011 119.769 119.950 -0.319 0.000 2.051 23 F HA -0.171 4.356 4.527 -0.000 0.000 0.296 23 F C 2.128 177.851 175.800 -0.128 0.000 1.122 23 F CA 1.072 58.974 58.000 -0.162 0.000 1.201 23 F CB -1.178 37.790 39.000 -0.053 0.000 0.978 23 F HN 0.119 nan 8.300 nan 0.000 0.472 24 F N 0.679 120.574 119.950 -0.091 0.000 2.045 24 F HA -0.342 4.185 4.527 0.000 0.000 0.297 24 F C 2.820 178.527 175.800 -0.155 0.000 1.114 24 F CA 1.849 59.697 58.000 -0.253 0.000 1.207 24 F CB -1.295 37.590 39.000 -0.191 0.000 0.964 24 F HN -0.007 nan 8.300 nan 0.000 0.486 25 S N -0.187 115.349 115.700 -0.273 0.000 2.372 25 S HA -0.280 4.190 4.470 0.000 0.000 0.227 25 S C 2.257 176.772 174.600 -0.142 0.000 1.044 25 S CA 1.961 59.966 58.200 -0.325 0.000 1.050 25 S CB -0.890 62.106 63.200 -0.340 0.000 0.901 25 S HN 0.473 nan 8.310 nan 0.000 0.447 26 F N 0.956 120.867 119.950 -0.064 0.000 2.171 26 F HA -0.018 4.509 4.527 0.000 0.000 0.300 26 F C 2.630 178.422 175.800 -0.013 0.000 1.090 26 F CA 0.373 58.365 58.000 -0.014 0.000 1.293 26 F CB -0.673 38.364 39.000 0.061 0.000 1.013 26 F HN 0.390 nan 8.300 nan 0.000 0.486 27 G N 0.432 109.317 108.800 0.141 0.000 2.454 27 G HA2 -0.252 3.708 3.960 0.000 0.000 0.214 27 G HA3 -0.252 3.708 3.960 0.000 0.000 0.214 27 G C 1.457 176.392 174.900 0.059 0.000 1.217 27 G CA 0.639 45.809 45.100 0.116 0.000 0.799 27 G HN 0.280 nan 8.290 nan 0.000 0.538 28 I N 1.119 121.625 120.570 -0.108 0.000 2.381 28 I HA -0.222 3.948 4.170 0.000 0.000 0.255 28 I C 2.265 178.398 176.117 0.028 0.000 1.140 28 I CA 1.235 62.494 61.300 -0.068 0.000 1.404 28 I CB -0.088 37.684 38.000 -0.379 0.000 1.075 28 I HN 0.079 nan 8.210 nan 0.000 0.433 29 N N -0.362 118.346 118.700 0.014 0.000 2.092 29 N HA -0.165 4.575 4.740 0.000 0.000 0.189 29 N C 2.067 177.711 175.510 0.223 0.000 1.040 29 N CA 1.584 54.680 53.050 0.077 0.000 0.845 29 N CB -0.280 38.236 38.487 0.047 0.000 1.017 29 N HN 0.344 nan 8.380 nan 0.000 0.426 30 S N 1.040 116.847 115.700 0.178 0.000 2.374 30 S HA -0.043 4.427 4.470 0.000 0.000 0.227 30 S C 2.067 176.753 174.600 0.143 0.000 1.037 30 S CA 0.765 59.081 58.200 0.193 0.000 1.024 30 S CB -0.218 63.061 63.200 0.131 0.000 0.861 30 S HN 0.243 nan 8.310 nan 0.000 0.456 31 I N 1.088 121.659 120.570 0.002 0.000 2.226 31 I HA -0.195 3.975 4.170 0.000 0.000 0.245 31 I C 2.137 178.290 176.117 0.059 0.000 1.100 31 I CA 1.208 62.403 61.300 -0.176 0.000 1.374 31 I CB -0.718 36.981 38.000 -0.501 0.000 1.057 31 I HN 0.304 nan 8.210 nan 0.000 0.413 32 L N -0.414 120.939 121.223 0.218 0.000 2.131 32 L HA -0.249 4.091 4.340 0.000 0.000 0.210 32 L C 2.696 179.783 176.870 0.361 0.000 1.092 32 L CA 1.426 56.471 54.840 0.341 0.000 0.759 32 L CB -0.673 41.613 42.059 0.378 0.000 0.903 32 L HN 0.270 nan 8.230 nan 0.000 0.435 33 Y N 0.867 121.271 120.300 0.174 0.000 2.177 33 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 33 Y C 2.654 178.457 175.900 -0.162 0.000 1.117 33 Y CA 1.294 59.219 58.100 -0.291 0.000 1.114 33 Y CB -0.247 38.054 38.460 -0.265 0.000 1.017 33 Y HN 0.104 nan 8.280 nan 0.000 0.505 34 Q N -0.175 119.555 119.800 -0.116 0.000 2.291 34 Q HA -0.092 4.248 4.340 0.000 0.000 0.205 34 Q C 1.371 177.297 176.000 -0.125 0.000 0.970 34 Q CA 0.793 56.483 55.803 -0.189 0.000 0.876 34 Q CB 0.016 28.752 28.738 -0.003 0.000 0.935 34 Q HN 0.333 nan 8.270 nan 0.000 0.455 35 R N -0.370 120.107 120.500 -0.039 0.000 2.359 35 R HA 0.125 4.465 4.340 0.000 0.000 0.231 35 R C 1.021 177.320 176.300 -0.001 0.000 0.913 35 R CA 0.551 56.670 56.100 0.033 0.000 1.075 35 R CB 0.072 30.455 30.300 0.138 0.000 1.087 35 R HN 0.362 nan 8.270 nan 0.000 0.515 36 G N 2.029 110.770 108.800 -0.097 0.000 2.212 36 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 36 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 36 G C 1.056 175.966 174.900 0.016 0.000 1.002 36 G CA 0.481 45.526 45.100 -0.092 0.000 0.729 36 G HN 0.233 nan 8.290 nan 0.000 0.517 37 I N -0.927 119.703 120.570 0.100 0.000 2.068 37 I HA -0.122 4.048 4.170 0.000 0.000 0.238 37 I C 1.738 177.929 176.117 0.122 0.000 1.046 37 I CA 1.254 62.637 61.300 0.138 0.000 1.306 37 I CB -1.197 36.931 38.000 0.213 0.000 1.023 37 I HN 0.259 nan 8.210 nan 0.000 0.399 38 Y N 0.544 120.925 120.300 0.135 0.000 2.458 38 Y HA 0.341 4.891 4.550 0.000 0.000 0.322 38 Y C -1.676 174.284 175.900 0.099 0.000 1.259 38 Y CA -2.506 55.708 58.100 0.189 0.000 1.302 38 Y CB -0.363 38.344 38.460 0.411 0.000 1.314 38 Y HN -0.023 nan 8.280 nan 0.000 0.509 39 P HA 0.072 nan 4.420 nan 0.000 0.280 39 P C 0.131 177.461 177.300 0.050 0.000 1.278 39 P CA 0.337 63.501 63.100 0.106 0.000 0.787 39 P CB 0.611 32.389 31.700 0.129 0.000 1.163 40 S N -0.283 115.434 115.700 0.029 0.000 2.388 40 S HA -0.097 4.373 4.470 0.000 0.000 0.223 40 S C 1.437 176.133 174.600 0.159 0.000 1.034 40 S CA 0.721 58.967 58.200 0.076 0.000 0.963 40 S CB -0.690 62.555 63.200 0.074 0.000 0.827 40 S HN 0.621 nan 8.310 nan 0.000 0.481 41 E N 1.714 121.999 120.200 0.143 0.000 2.472 41 E HA -0.080 4.270 4.350 0.000 0.000 0.200 41 E C 1.025 177.750 176.600 0.209 0.000 1.046 41 E CA 0.871 57.358 56.400 0.145 0.000 0.871 41 E CB -0.984 28.777 29.700 0.101 0.000 0.806 41 E HN 0.370 nan 8.360 nan 0.000 0.533 42 T N 0.618 115.371 114.554 0.332 0.000 2.867 42 T HA -0.007 4.343 4.350 0.000 0.000 0.268 42 T C 0.378 175.334 174.700 0.426 0.000 1.057 42 T CA 0.794 63.148 62.100 0.422 0.000 1.136 42 T CB -0.153 69.118 68.868 0.672 0.000 0.874 42 T HN 0.061 nan 8.240 nan 0.000 0.466 43 F N 0.679 120.657 119.950 0.046 0.000 2.403 43 F HA 0.681 5.208 4.527 -0.000 0.000 0.326 43 F C 0.781 176.543 175.800 -0.063 0.000 1.099 43 F CA -1.574 56.405 58.000 -0.035 0.000 1.036 43 F CB 0.774 39.714 39.000 -0.100 0.000 1.336 43 F HN -0.229 nan 8.300 nan 0.000 0.497 44 T N -0.416 114.191 114.554 0.088 0.000 2.821 44 T HA 0.514 4.864 4.350 0.000 0.000 0.306 44 T C -1.243 173.438 174.700 -0.032 0.000 1.313 44 T CA -0.912 61.195 62.100 0.012 0.000 1.012 44 T CB 1.072 69.937 68.868 -0.004 0.000 1.298 44 T HN 0.517 nan 8.240 nan 0.000 0.502 45 R N 1.215 121.688 120.500 -0.044 0.000 2.349 45 R HA 0.666 5.006 4.340 0.000 0.000 0.299 45 R C -0.420 175.849 176.300 -0.052 0.000 1.027 45 R CA -0.759 55.304 56.100 -0.061 0.000 0.958 45 R CB 1.399 31.665 30.300 -0.057 0.000 1.047 45 R HN 0.431 nan 8.270 nan 0.000 0.468 46 V N 0.987 120.863 119.914 -0.063 0.000 2.789 46 V HA 0.435 4.556 4.120 0.000 0.000 0.311 46 V C -1.048 175.008 176.094 -0.063 0.000 1.073 46 V CA -0.859 61.411 62.300 -0.051 0.000 0.921 46 V CB 1.975 33.776 31.823 -0.036 0.000 1.009 46 V HN 0.917 nan 8.190 nan 0.000 0.426 47 Q N 3.752 123.525 119.800 -0.046 0.000 2.312 47 Q HA 0.753 5.093 4.340 0.000 0.000 0.263 47 Q C -1.047 174.935 176.000 -0.029 0.000 0.995 47 Q CA -0.798 54.978 55.803 -0.044 0.000 0.853 47 Q CB 2.338 31.056 28.738 -0.035 0.000 1.300 47 Q HN 0.854 nan 8.270 nan 0.000 0.448 48 K N 2.389 122.789 120.400 -0.000 0.000 2.543 48 K HA 0.242 4.562 4.320 0.000 0.000 0.255 48 K C -1.514 175.198 176.600 0.187 0.000 0.934 48 K CA -0.642 55.662 56.287 0.030 0.000 0.810 48 K CB 1.143 33.734 32.500 0.153 0.000 1.315 48 K HN 0.719 nan 8.250 nan 0.000 0.433 49 Y N 1.403 121.711 120.300 0.014 0.000 4.177 49 Y HA -0.270 4.280 4.550 0.000 0.000 0.227 49 Y C 0.944 176.850 175.900 0.011 0.000 1.154 49 Y CA 1.283 59.398 58.100 0.025 0.000 1.887 49 Y CB -1.952 36.544 38.460 0.060 0.000 1.594 49 Y HN 1.086 nan 8.280 nan 0.000 0.668 50 G N -0.867 107.978 108.800 0.076 0.000 2.168 50 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 50 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 50 G C 0.078 175.003 174.900 0.041 0.000 0.977 50 G CA 0.435 45.563 45.100 0.046 0.000 0.659 50 G HN 0.499 nan 8.290 nan 0.000 0.533 51 L N 0.048 121.302 121.223 0.050 0.000 2.332 51 L HA 0.680 5.020 4.340 0.000 0.000 0.269 51 L C 0.539 177.389 176.870 -0.034 0.000 1.016 51 L CA -0.926 53.918 54.840 0.008 0.000 0.809 51 L CB 1.915 43.977 42.059 0.004 0.000 1.280 51 L HN 0.058 nan 8.230 nan 0.000 0.447 52 T N 2.403 116.926 114.554 -0.053 0.000 2.837 52 T HA 0.652 5.002 4.350 0.000 0.000 0.285 52 T C -0.421 174.204 174.700 -0.126 0.000 0.984 52 T CA -0.313 61.742 62.100 -0.076 0.000 1.049 52 T CB 0.888 69.723 68.868 -0.055 0.000 0.947 52 T HN 0.236 nan 8.240 nan 0.000 0.472 53 L N 2.969 124.092 121.223 -0.167 0.000 2.422 53 L HA 0.522 4.862 4.340 0.000 0.000 0.264 53 L C -1.223 175.552 176.870 -0.158 0.000 0.984 53 L CA -1.206 53.496 54.840 -0.230 0.000 0.819 53 L CB 2.007 43.769 42.059 -0.494 0.000 1.330 53 L HN 0.330 nan 8.230 nan 0.000 0.410 54 L N 3.388 124.536 121.223 -0.125 0.000 2.292 54 L HA 0.647 4.987 4.340 0.000 0.000 0.284 54 L C -0.133 176.728 176.870 -0.015 0.000 1.065 54 L CA -0.122 54.664 54.840 -0.089 0.000 0.806 54 L CB 1.564 43.512 42.059 -0.185 0.000 1.175 54 L HN 0.364 nan 8.230 nan 0.000 0.431 55 V N 0.029 119.916 119.914 -0.046 0.000 3.114 55 V HA 0.696 4.816 4.120 0.000 0.000 0.308 55 V C -0.265 175.585 176.094 -0.407 0.000 1.168 55 V CA -0.620 61.594 62.300 -0.144 0.000 1.015 55 V CB 1.858 33.643 31.823 -0.063 0.000 1.050 55 V HN 0.677 nan 8.190 nan 0.000 0.433 56 T N 1.041 115.187 114.554 -0.680 0.000 2.874 56 T HA 0.547 4.897 4.350 0.000 0.000 0.281 56 T C 0.834 175.267 174.700 -0.445 0.000 0.994 56 T CA 0.547 62.077 62.100 -0.950 0.000 1.015 56 T CB 1.127 69.363 68.868 -1.054 0.000 1.028 56 T HN 1.627 nan 8.240 nan 0.000 0.523 57 T N -0.237 114.122 114.554 -0.326 0.000 3.275 57 T HA 0.235 4.585 4.350 0.000 0.000 0.298 57 T C -0.146 174.480 174.700 -0.124 0.000 0.988 57 T CA -0.505 61.494 62.100 -0.168 0.000 0.936 57 T CB 0.052 68.870 68.868 -0.084 0.000 1.159 57 T HN 0.491 nan 8.240 nan 0.000 0.519 58 D N 1.556 121.856 120.400 -0.167 0.000 2.339 58 D HA 0.209 4.849 4.640 0.000 0.000 0.256 58 D C 1.192 177.422 176.300 -0.116 0.000 1.214 58 D CA -0.710 53.245 54.000 -0.075 0.000 0.877 58 D CB 0.936 41.736 40.800 0.000 0.000 1.111 58 D HN 0.028 nan 8.370 nan 0.000 0.478 59 L N 4.310 125.487 121.223 -0.076 0.000 2.081 59 L HA -0.177 4.163 4.340 0.000 0.000 0.212 59 L C 2.040 178.824 176.870 -0.143 0.000 1.080 59 L CA 1.606 56.387 54.840 -0.099 0.000 0.754 59 L CB -0.386 41.634 42.059 -0.064 0.000 0.893 59 L HN 0.508 nan 8.230 nan 0.000 0.433 60 E N -0.783 119.335 120.200 -0.137 0.000 2.035 60 E HA -0.304 4.046 4.350 0.000 0.000 0.204 60 E C 2.179 178.501 176.600 -0.462 0.000 1.025 60 E CA 1.550 57.789 56.400 -0.269 0.000 0.835 60 E CB -0.907 28.689 29.700 -0.173 0.000 0.764 60 E HN 0.302 nan 8.360 nan 0.000 0.457 61 L N 1.405 122.393 121.223 -0.392 0.000 2.012 61 L HA -0.161 4.179 4.340 0.000 0.000 0.210 61 L C 2.394 179.089 176.870 -0.293 0.000 1.073 61 L CA 1.427 56.028 54.840 -0.398 0.000 0.748 61 L CB -0.791 41.050 42.059 -0.363 0.000 0.891 61 L HN 0.143 nan 8.230 nan 0.000 0.431 62 I N -0.996 119.426 120.570 -0.246 0.000 2.127 62 I HA -0.378 3.792 4.170 0.000 0.000 0.241 62 I C 2.449 178.463 176.117 -0.172 0.000 1.075 62 I CA 1.435 62.619 61.300 -0.192 0.000 1.334 62 I CB -0.664 37.238 38.000 -0.163 0.000 1.040 62 I HN 0.242 nan 8.210 nan 0.000 0.405 63 K N 0.302 120.598 120.400 -0.174 0.000 2.015 63 K HA -0.280 4.040 4.320 0.000 0.000 0.216 63 K C 2.259 178.767 176.600 -0.153 0.000 1.052 63 K CA 2.363 58.560 56.287 -0.150 0.000 0.937 63 K CB -0.556 31.857 32.500 -0.146 0.000 0.719 63 K HN 0.232 nan 8.250 nan 0.000 0.446 64 Y N 1.429 121.521 120.300 -0.347 0.000 2.070 64 Y HA -0.216 4.334 4.550 0.000 0.000 0.279 64 Y C 1.943 177.695 175.900 -0.246 0.000 1.134 64 Y CA 1.520 59.419 58.100 -0.334 0.000 1.113 64 Y CB -0.344 37.775 38.460 -0.570 0.000 0.981 64 Y HN -0.006 nan 8.280 nan 0.000 0.487 65 L N 0.690 121.838 121.223 -0.126 0.000 2.189 65 L HA -0.309 4.031 4.340 0.000 0.000 0.214 65 L C 2.300 179.076 176.870 -0.157 0.000 1.097 65 L CA 1.563 56.319 54.840 -0.139 0.000 0.764 65 L CB -0.708 41.284 42.059 -0.112 0.000 0.900 65 L HN 0.510 nan 8.230 nan 0.000 0.436 66 N N 0.178 118.778 118.700 -0.168 0.000 2.132 66 N HA -0.190 4.550 4.740 0.000 0.000 0.187 66 N C 1.646 177.069 175.510 -0.145 0.000 1.038 66 N CA 1.179 54.143 53.050 -0.143 0.000 0.846 66 N CB -0.017 38.391 38.487 -0.132 0.000 1.012 66 N HN 0.238 nan 8.380 nan 0.000 0.429 67 N N 1.254 119.853 118.700 -0.170 0.000 2.094 67 N HA -0.146 4.594 4.740 0.000 0.000 0.191 67 N C 1.756 177.209 175.510 -0.095 0.000 1.023 67 N CA 0.905 53.872 53.050 -0.137 0.000 0.857 67 N CB -0.608 37.791 38.487 -0.148 0.000 1.013 67 N HN 0.099 nan 8.380 nan 0.000 0.426 68 V N -0.431 119.387 119.914 -0.160 0.000 2.358 68 V HA -0.113 4.007 4.120 0.000 0.000 0.246 68 V C 2.122 178.209 176.094 -0.011 0.000 1.047 68 V CA 1.417 63.715 62.300 -0.004 0.000 1.035 68 V CB -0.280 31.497 31.823 -0.076 0.000 0.658 68 V HN 0.188 nan 8.190 nan 0.000 0.452 69 V N -0.011 119.887 119.914 -0.028 0.000 2.548 69 V HA -0.097 4.023 4.120 0.000 0.000 0.249 69 V C 2.626 178.667 176.094 -0.088 0.000 1.055 69 V CA 1.809 64.109 62.300 0.000 0.000 1.065 69 V CB -0.495 31.326 31.823 -0.004 0.000 0.681 69 V HN 0.563 nan 8.190 nan 0.000 0.462 70 E N -0.148 119.975 120.200 -0.129 0.000 2.072 70 E HA -0.245 4.105 4.350 0.000 0.000 0.191 70 E C 2.170 178.611 176.600 -0.265 0.000 0.985 70 E CA 1.254 57.553 56.400 -0.168 0.000 0.801 70 E CB -0.285 29.325 29.700 -0.149 0.000 0.750 70 E HN 0.583 nan 8.360 nan 0.000 0.452 71 Q N 0.496 120.090 119.800 -0.343 0.000 2.291 71 Q HA -0.082 4.258 4.340 0.000 0.000 0.205 71 Q C 1.929 177.378 176.000 -0.917 0.000 0.970 71 Q CA 0.631 56.011 55.803 -0.705 0.000 0.876 71 Q CB -0.162 28.105 28.738 -0.785 0.000 0.935 71 Q HN 0.217 nan 8.270 nan 0.000 0.455 72 L N 0.130 121.096 121.223 -0.428 0.000 2.127 72 L HA 0.058 4.398 4.340 0.000 0.000 0.203 72 L C 2.058 178.882 176.870 -0.077 0.000 1.080 72 L CA 1.710 56.471 54.840 -0.131 0.000 0.768 72 L CB -0.537 41.533 42.059 0.018 0.000 0.924 72 L HN 0.142 nan 8.230 nan 0.000 0.444 73 K N -0.701 119.631 120.400 -0.114 0.000 2.160 73 K HA -0.261 4.059 4.320 0.000 0.000 0.206 73 K C 1.645 178.204 176.600 -0.067 0.000 1.047 73 K CA 1.974 58.215 56.287 -0.078 0.000 0.930 73 K CB -0.096 32.338 32.500 -0.109 0.000 0.720 73 K HN 0.432 nan 8.250 nan 0.000 0.450 74 D N -0.478 119.814 120.400 -0.180 0.000 2.107 74 D HA -0.117 4.523 4.640 0.000 0.000 0.204 74 D C 1.502 177.871 176.300 0.115 0.000 0.978 74 D CA 0.926 54.824 54.000 -0.169 0.000 0.852 74 D CB -0.117 40.450 40.800 -0.388 0.000 1.008 74 D HN 0.252 nan 8.370 nan 0.000 0.458 75 W N 0.856 122.175 121.300 0.032 0.000 2.336 75 W HA -0.114 4.546 4.660 0.000 0.000 0.277 75 W C 2.042 178.588 176.519 0.045 0.000 1.211 75 W CA 0.431 57.790 57.345 0.024 0.000 1.187 75 W CB -0.945 28.467 29.460 -0.081 0.000 1.132 75 W HN 0.180 nan 8.180 nan 0.000 0.562 76 L N -0.765 120.616 121.223 0.262 0.000 2.162 76 L HA -0.190 4.150 4.340 0.000 0.000 0.205 76 L C 2.457 179.414 176.870 0.144 0.000 1.086 76 L CA 1.019 55.955 54.840 0.160 0.000 0.778 76 L CB -1.034 41.089 42.059 0.107 0.000 0.928 76 L HN 0.027 nan 8.230 nan 0.000 0.446 77 Y N 1.276 121.585 120.300 0.017 0.000 2.651 77 Y HA -0.212 4.338 4.550 0.000 0.000 0.293 77 Y C 1.640 177.549 175.900 0.014 0.000 1.151 77 Y CA 0.936 59.039 58.100 0.005 0.000 1.362 77 Y CB -0.572 37.881 38.460 -0.012 0.000 0.973 77 Y HN 0.198 nan 8.280 nan 0.000 0.561 78 K N -1.182 118.986 120.400 -0.387 0.000 2.483 78 K HA 0.348 4.668 4.320 0.000 0.000 0.206 78 K C 0.040 176.545 176.600 -0.159 0.000 1.086 78 K CA 0.244 56.286 56.287 -0.408 0.000 1.052 78 K CB -0.430 31.732 32.500 -0.565 0.000 0.904 78 K HN 0.219 nan 8.250 nan 0.000 0.557 79 c N 1.520 120.080 118.600 -0.066 0.000 4.533 79 c HA -0.117 4.453 4.570 0.000 0.000 0.304 79 c C 1.226 175.299 174.090 -0.028 0.000 1.316 79 c CA 0.575 56.886 56.329 -0.030 0.000 2.053 79 c CB -3.057 39.428 42.510 -0.042 0.000 1.242 79 c HN 0.673 nan 8.230 nan 0.000 0.758 80 S N -1.523 114.171 115.700 -0.009 0.000 2.503 80 S HA 0.189 4.659 4.470 0.000 0.000 0.217 80 S C 0.686 175.255 174.600 -0.052 0.000 0.999 80 S CA 0.654 58.833 58.200 -0.035 0.000 0.914 80 S CB 0.559 63.740 63.200 -0.032 0.000 0.782 80 S HN 0.855 nan 8.310 nan 0.000 0.520 81 V N 2.743 122.648 119.914 -0.014 0.000 2.370 81 V HA 0.312 4.432 4.120 0.000 0.000 0.283 81 V C 0.288 176.388 176.094 0.010 0.000 1.023 81 V CA -0.462 61.828 62.300 -0.017 0.000 0.857 81 V CB 1.442 33.269 31.823 0.007 0.000 0.985 81 V HN 0.289 nan 8.190 nan 0.000 0.443 82 Q N 5.185 125.000 119.800 0.024 0.000 2.107 82 Q HA 0.166 4.506 4.340 0.000 0.000 0.195 82 Q C 0.075 176.094 176.000 0.031 0.000 0.964 82 Q CA 0.876 56.692 55.803 0.022 0.000 0.833 82 Q CB 0.254 29.000 28.738 0.012 0.000 0.910 82 Q HN 0.825 nan 8.270 nan 0.000 0.465 83 K N -0.126 120.316 120.400 0.070 0.000 2.498 83 K HA 0.510 4.830 4.320 0.000 0.000 0.254 83 K C -1.387 175.322 176.600 0.182 0.000 0.933 83 K CA -0.551 55.785 56.287 0.082 0.000 0.806 83 K CB 1.622 34.111 32.500 -0.017 0.000 1.301 83 K HN -0.083 nan 8.250 nan 0.000 0.432 84 L N 2.366 123.677 121.223 0.146 0.000 2.309 84 L HA 0.600 4.940 4.340 0.000 0.000 0.282 84 L C -0.771 176.260 176.870 0.269 0.000 1.036 84 L CA -1.376 53.559 54.840 0.157 0.000 0.806 84 L CB 1.780 43.774 42.059 -0.108 0.000 1.220 84 L HN 0.414 nan 8.230 nan 0.000 0.429 85 V N 3.727 123.813 119.914 0.287 0.000 2.577 85 V HA 0.354 4.474 4.120 0.000 0.000 0.303 85 V C -0.146 176.082 176.094 0.223 0.000 1.042 85 V CA -0.633 61.807 62.300 0.233 0.000 0.872 85 V CB 2.525 34.462 31.823 0.191 0.000 0.998 85 V HN 0.422 nan 8.190 nan 0.000 0.423 86 V N 5.555 125.599 119.914 0.218 0.000 2.439 86 V HA 0.457 4.577 4.120 0.000 0.000 0.282 86 V C -0.235 175.841 176.094 -0.030 0.000 1.039 86 V CA -0.258 62.100 62.300 0.098 0.000 0.913 86 V CB 1.982 33.881 31.823 0.126 0.000 0.983 86 V HN 0.646 nan 8.190 nan 0.000 0.460 87 V N 7.195 127.014 119.914 -0.157 0.000 2.327 87 V HA 0.404 4.524 4.120 0.000 0.000 0.272 87 V C -0.023 175.940 176.094 -0.218 0.000 1.019 87 V CA -0.396 61.825 62.300 -0.131 0.000 0.814 87 V CB 1.083 32.869 31.823 -0.061 0.000 1.040 87 V HN 0.670 nan 8.190 nan 0.000 0.440 88 I N 4.577 125.009 120.570 -0.229 0.000 2.505 88 I HA 0.279 4.449 4.170 0.000 0.000 0.287 88 I C 0.658 176.755 176.117 -0.034 0.000 1.104 88 I CA 0.764 61.973 61.300 -0.152 0.000 1.387 88 I CB 0.606 38.593 38.000 -0.022 0.000 1.404 88 I HN 0.705 nan 8.210 nan 0.000 0.528 89 S N 4.889 120.584 115.700 -0.007 0.000 2.570 89 S HA 0.390 4.860 4.470 0.000 0.000 0.286 89 S C -0.464 174.150 174.600 0.022 0.000 1.099 89 S CA -1.118 57.085 58.200 0.005 0.000 0.913 89 S CB 1.888 65.085 63.200 -0.004 0.000 1.085 89 S HN 0.584 nan 8.310 nan 0.000 0.480 90 N N 0.297 119.008 118.700 0.018 0.000 2.407 90 N HA 0.022 4.762 4.740 0.000 0.000 0.250 90 N C 0.527 176.045 175.510 0.013 0.000 1.236 90 N CA -0.190 52.870 53.050 0.017 0.000 0.879 90 N CB 0.545 39.039 38.487 0.012 0.000 1.088 90 N HN 0.745 nan 8.380 nan 0.000 0.450 91 I N 3.142 123.718 120.570 0.011 0.000 2.584 91 I HA -0.027 4.143 4.170 0.000 0.000 0.255 91 I C 1.646 177.765 176.117 0.003 0.000 1.145 91 I CA 1.209 62.513 61.300 0.006 0.000 1.462 91 I CB 0.068 38.067 38.000 -0.002 0.000 1.102 91 I HN 0.656 nan 8.210 nan 0.000 0.433 92 E N -0.984 119.218 120.200 0.003 0.000 2.099 92 E HA -0.070 4.280 4.350 0.000 0.000 0.191 92 E C 2.109 178.712 176.600 0.004 0.000 0.962 92 E CA 0.874 57.276 56.400 0.002 0.000 0.826 92 E CB -0.294 29.407 29.700 0.001 0.000 0.788 92 E HN 0.319 nan 8.360 nan 0.000 0.461 93 S N -0.579 115.123 115.700 0.004 0.000 2.365 93 S HA -0.178 4.292 4.470 0.000 0.000 0.221 93 S C 1.740 176.343 174.600 0.005 0.000 1.037 93 S CA 2.405 60.607 58.200 0.004 0.000 1.060 93 S CB -0.489 62.714 63.200 0.004 0.000 0.974 93 S HN 0.548 nan 8.310 nan 0.000 0.427 94 G N 0.716 109.520 108.800 0.006 0.000 2.308 94 G HA2 -0.264 3.696 3.960 0.000 0.000 0.221 94 G HA3 -0.264 3.696 3.960 0.000 0.000 0.221 94 G C -0.003 174.900 174.900 0.005 0.000 1.032 94 G CA 0.354 45.458 45.100 0.007 0.000 0.623 94 G HN 0.885 nan 8.290 nan 0.000 0.506 95 E N 1.894 122.095 120.200 0.002 0.000 2.452 95 E HA 0.402 4.752 4.350 0.000 0.000 0.261 95 E C 0.579 177.177 176.600 -0.003 0.000 0.987 95 E CA -0.227 56.172 56.400 -0.001 0.000 0.926 95 E CB 1.115 30.814 29.700 -0.002 0.000 0.934 95 E HN 0.404 nan 8.360 nan 0.000 0.452 96 V N 4.250 124.158 119.914 -0.010 0.000 3.096 96 V HA -0.057 4.063 4.120 0.000 0.000 0.306 96 V C 1.207 177.292 176.094 -0.015 0.000 1.088 96 V CA 0.081 62.372 62.300 -0.016 0.000 1.129 96 V CB 0.566 32.373 31.823 -0.027 0.000 1.014 96 V HN 0.772 nan 8.190 nan 0.000 0.486 97 L N 0.987 122.201 121.223 -0.014 0.000 2.730 97 L HA 0.389 4.729 4.340 0.000 0.000 0.236 97 L C 0.465 177.320 176.870 -0.024 0.000 1.061 97 L CA 0.248 55.085 54.840 -0.005 0.000 0.898 97 L CB 0.398 42.471 42.059 0.023 0.000 1.270 97 L HN 0.954 nan 8.230 nan 0.000 0.500 98 E N -0.326 119.848 120.200 -0.043 0.000 2.419 98 E HA 0.364 4.714 4.350 0.000 0.000 0.285 98 E C -1.277 175.242 176.600 -0.136 0.000 1.079 98 E CA -0.863 55.469 56.400 -0.114 0.000 0.864 98 E CB 1.369 31.006 29.700 -0.105 0.000 1.216 98 E HN -0.041 nan 8.360 nan 0.000 0.428 99 R N 1.392 121.745 120.500 -0.246 0.000 2.637 99 R HA 0.470 4.810 4.340 0.000 0.000 0.291 99 R C -1.327 174.756 176.300 -0.362 0.000 0.963 99 R CA -0.774 55.213 56.100 -0.189 0.000 0.901 99 R CB 1.561 31.779 30.300 -0.136 0.000 1.160 99 R HN 0.526 nan 8.270 nan 0.000 0.457 100 W N 2.205 123.417 121.300 -0.147 0.000 2.362 100 W HA 0.303 4.963 4.660 0.000 0.000 0.316 100 W C -0.105 176.214 176.519 -0.334 0.000 1.024 100 W CA -0.467 56.737 57.345 -0.234 0.000 1.270 100 W CB 1.488 30.838 29.460 -0.182 0.000 1.273 100 W HN 0.349 nan 8.180 nan 0.000 0.424 101 Q N 2.985 122.645 119.800 -0.233 0.000 2.307 101 Q HA 0.524 4.864 4.340 0.000 0.000 0.262 101 Q C -1.509 174.300 176.000 -0.318 0.000 0.961 101 Q CA -0.647 55.040 55.803 -0.193 0.000 0.882 101 Q CB 0.976 29.645 28.738 -0.116 0.000 1.264 101 Q HN 0.343 nan 8.270 nan 0.000 0.446 102 F N 2.801 122.833 119.950 0.137 0.000 2.388 102 F HA 0.331 4.858 4.527 0.000 0.000 0.358 102 F C -0.162 175.661 175.800 0.039 0.000 1.122 102 F CA -0.833 57.232 58.000 0.108 0.000 1.056 102 F CB 1.300 40.379 39.000 0.131 0.000 1.155 102 F HN 0.416 nan 8.300 nan 0.000 0.461 103 D N 4.426 124.938 120.400 0.187 0.000 2.225 103 D HA 0.354 4.994 4.640 0.000 0.000 0.248 103 D C 0.086 176.444 176.300 0.096 0.000 1.096 103 D CA 0.039 54.095 54.000 0.094 0.000 0.863 103 D CB 2.114 42.942 40.800 0.047 0.000 1.156 103 D HN 0.353 nan 8.370 nan 0.000 0.450 104 I N 1.520 122.126 120.570 0.060 0.000 2.359 104 I HA 0.090 4.260 4.170 0.000 0.000 0.294 104 I C 0.305 176.442 176.117 0.033 0.000 0.987 104 I CA -0.521 60.808 61.300 0.049 0.000 1.225 104 I CB 1.374 39.395 38.000 0.036 0.000 1.366 104 I HN 0.142 nan 8.210 nan 0.000 0.466 105 E N 5.191 125.411 120.200 0.034 0.000 2.267 105 E HA 0.199 4.549 4.350 0.000 0.000 0.241 105 E C -1.182 175.434 176.600 0.027 0.000 0.950 105 E CA -0.286 56.129 56.400 0.025 0.000 0.776 105 E CB 0.785 30.498 29.700 0.022 0.000 1.207 105 E HN 0.530 nan 8.360 nan 0.000 0.436 106 c N 4.113 122.724 118.600 0.019 0.000 2.394 106 c HA 0.405 4.975 4.570 0.000 0.000 0.362 106 c C -0.730 173.367 174.090 0.011 0.000 1.268 106 c CA -0.598 55.742 56.329 0.018 0.000 1.828 106 c CB -0.714 41.801 42.510 0.008 0.000 2.442 106 c HN 0.583 nan 8.230 nan 0.000 0.549 107 D N 4.911 125.323 120.400 0.020 0.000 2.392 107 D HA 0.289 4.929 4.640 0.000 0.000 0.228 107 D C -0.293 176.013 176.300 0.009 0.000 1.074 107 D CA -0.076 53.932 54.000 0.014 0.000 0.838 107 D CB 0.979 41.794 40.800 0.025 0.000 1.067 107 D HN 0.545 nan 8.370 nan 0.000 0.511 108 K N 1.225 121.619 120.400 -0.011 0.000 2.440 108 K HA 0.366 4.686 4.320 0.000 0.000 0.270 108 K C 0.538 177.138 176.600 0.000 0.000 0.980 108 K CA 0.126 56.397 56.287 -0.027 0.000 0.953 108 K CB 0.375 32.844 32.500 -0.053 0.000 0.925 108 K HN 0.571 nan 8.250 nan 0.000 0.497 121 Q N 0.869 120.722 119.800 0.087 0.000 2.250 121 Q HA 0.136 4.477 4.340 0.000 0.000 0.200 121 Q C 1.796 177.864 176.000 0.114 0.000 0.941 121 Q CA 1.287 57.166 55.803 0.126 0.000 0.872 121 Q CB -0.272 28.543 28.738 0.128 0.000 0.965 121 Q HN 0.572 nan 8.270 nan 0.000 0.480 122 K N 0.998 121.446 120.400 0.081 0.000 2.173 122 K HA -0.196 4.124 4.320 0.000 0.000 0.207 122 K C 1.587 178.227 176.600 0.066 0.000 1.046 122 K CA 1.696 58.023 56.287 0.066 0.000 0.929 122 K CB -0.592 31.938 32.500 0.049 0.000 0.720 122 K HN 0.339 nan 8.250 nan 0.000 0.453 123 A N 1.035 123.897 122.820 0.071 0.000 1.835 123 A HA -0.110 4.210 4.320 0.000 0.000 0.215 123 A C 2.252 179.884 177.584 0.081 0.000 1.199 123 A CA 1.912 53.989 52.037 0.067 0.000 0.615 123 A CB -0.826 18.216 19.000 0.070 0.000 0.838 123 A HN 0.345 nan 8.150 nan 0.000 0.444 124 I N -0.406 120.231 120.570 0.111 0.000 2.151 124 I HA -0.376 3.794 4.170 0.000 0.000 0.243 124 I C 2.820 179.000 176.117 0.104 0.000 1.080 124 I CA 1.797 63.180 61.300 0.138 0.000 1.339 124 I CB -0.898 37.132 38.000 0.050 0.000 1.039 124 I HN 0.470 nan 8.210 nan 0.000 0.409 125 Q N 0.771 120.626 119.800 0.092 0.000 2.062 125 Q HA -0.285 4.055 4.340 0.000 0.000 0.209 125 Q C 1.941 177.973 176.000 0.053 0.000 0.996 125 Q CA 2.252 58.104 55.803 0.081 0.000 0.859 125 Q CB -0.366 28.423 28.738 0.085 0.000 0.920 125 Q HN 0.552 nan 8.270 nan 0.000 0.415 126 D N 0.023 120.447 120.400 0.040 0.000 2.144 126 D HA -0.131 4.509 4.640 0.000 0.000 0.199 126 D C 1.867 178.158 176.300 -0.015 0.000 0.984 126 D CA 0.745 54.755 54.000 0.017 0.000 0.834 126 D CB -0.115 40.695 40.800 0.016 0.000 0.955 126 D HN 0.174 nan 8.370 nan 0.000 0.465 127 E N 0.724 120.900 120.200 -0.040 0.000 2.023 127 E HA -0.137 4.213 4.350 0.000 0.000 0.196 127 E C 2.487 178.960 176.600 -0.211 0.000 1.003 127 E CA 0.437 56.730 56.400 -0.178 0.000 0.809 127 E CB -0.454 29.060 29.700 -0.310 0.000 0.755 127 E HN 0.362 nan 8.360 nan 0.000 0.449 128 I N 0.773 121.295 120.570 -0.081 0.000 2.087 128 I HA -0.358 3.812 4.170 0.000 0.000 0.240 128 I C 2.649 178.780 176.117 0.023 0.000 1.054 128 I CA 1.489 62.823 61.300 0.058 0.000 1.311 128 I CB -0.633 37.484 38.000 0.195 0.000 1.024 128 I HN 0.102 nan 8.210 nan 0.000 0.402 129 R N 0.970 121.481 120.500 0.019 0.000 2.115 129 R HA -0.228 4.112 4.340 0.000 0.000 0.239 129 R C 2.630 178.942 176.300 0.020 0.000 1.133 129 R CA 2.394 58.506 56.100 0.020 0.000 0.935 129 R CB -0.732 29.579 30.300 0.018 0.000 0.853 129 R HN 0.541 nan 8.270 nan 0.000 0.433 130 S N 0.344 116.044 115.700 0.001 0.000 2.387 130 S HA -0.137 4.333 4.470 0.000 0.000 0.230 130 S C 2.111 176.733 174.600 0.037 0.000 1.035 130 S CA 1.727 59.934 58.200 0.011 0.000 1.014 130 S CB -0.471 62.723 63.200 -0.010 0.000 0.836 130 S HN 0.129 nan 8.310 nan 0.000 0.466 131 V N 2.270 122.201 119.914 0.028 0.000 2.229 131 V HA -0.100 4.020 4.120 0.000 0.000 0.243 131 V C 2.615 178.794 176.094 0.140 0.000 1.042 131 V CA 1.694 64.052 62.300 0.098 0.000 1.000 131 V CB -0.710 31.160 31.823 0.079 0.000 0.637 131 V HN 0.456 nan 8.190 nan 0.000 0.446 132 I N 0.258 120.896 120.570 0.114 0.000 2.194 132 I HA -0.250 3.920 4.170 0.000 0.000 0.246 132 I C 2.543 178.719 176.117 0.099 0.000 1.093 132 I CA 1.736 63.102 61.300 0.110 0.000 1.355 132 I CB -1.466 36.577 38.000 0.073 0.000 1.046 132 I HN 0.352 nan 8.210 nan 0.000 0.413 133 R N 0.717 121.263 120.500 0.077 0.000 2.081 133 R HA -0.186 4.154 4.340 0.000 0.000 0.235 133 R C 2.292 178.643 176.300 0.084 0.000 1.131 133 R CA 1.420 57.560 56.100 0.066 0.000 0.960 133 R CB -0.035 30.293 30.300 0.047 0.000 0.856 133 R HN 0.473 nan 8.270 nan 0.000 0.436 134 Q N 0.349 120.212 119.800 0.106 0.000 1.975 134 Q HA -0.197 4.143 4.340 0.000 0.000 0.205 134 Q C 2.293 178.406 176.000 0.189 0.000 0.990 134 Q CA 2.091 57.973 55.803 0.131 0.000 0.845 134 Q CB -0.273 28.552 28.738 0.145 0.000 0.913 134 Q HN 0.383 nan 8.270 nan 0.000 0.420 135 I N 0.579 121.302 120.570 0.255 0.000 2.143 135 I HA -0.388 3.782 4.170 0.000 0.000 0.245 135 I C 2.337 178.621 176.117 0.278 0.000 1.068 135 I CA 1.535 63.044 61.300 0.348 0.000 1.326 135 I CB -0.540 37.587 38.000 0.212 0.000 1.028 135 I HN 0.311 nan 8.210 nan 0.000 0.412 136 T N 0.410 115.062 114.554 0.162 0.000 2.737 136 T HA -0.112 4.238 4.350 0.000 0.000 0.265 136 T C 1.993 176.728 174.700 0.059 0.000 1.038 136 T CA 1.423 63.586 62.100 0.106 0.000 1.144 136 T CB -0.311 68.600 68.868 0.071 0.000 0.866 136 T HN 0.512 nan 8.240 nan 0.000 0.434 137 A N 0.947 123.790 122.820 0.038 0.000 2.070 137 A HA -0.093 4.227 4.320 0.000 0.000 0.220 137 A C 2.461 179.979 177.584 -0.111 0.000 1.159 137 A CA 1.833 53.838 52.037 -0.053 0.000 0.656 137 A CB -0.987 18.003 19.000 -0.017 0.000 0.800 137 A HN 0.466 nan 8.150 nan 0.000 0.453 138 T N -0.818 113.761 114.554 0.042 0.000 2.698 138 T HA -0.113 4.237 4.350 0.000 0.000 0.260 138 T C 1.900 176.639 174.700 0.063 0.000 1.044 138 T CA 1.447 63.584 62.100 0.062 0.000 1.149 138 T CB -0.649 68.292 68.868 0.121 0.000 0.864 138 T HN 0.385 nan 8.240 nan 0.000 0.419 139 V N 1.723 121.768 119.914 0.219 0.000 2.764 139 V HA -0.239 3.881 4.120 0.000 0.000 0.261 139 V C 2.187 178.298 176.094 0.027 0.000 1.108 139 V CA 2.370 64.790 62.300 0.201 0.000 1.129 139 V CB -1.205 30.746 31.823 0.213 0.000 0.701 139 V HN 0.546 nan 8.190 nan 0.000 0.495 140 T N 0.651 115.127 114.554 -0.131 0.000 2.720 140 T HA -0.116 4.234 4.350 0.000 0.000 0.268 140 T C 1.277 175.852 174.700 -0.209 0.000 1.037 140 T CA 2.271 64.197 62.100 -0.290 0.000 1.144 140 T CB -0.341 68.145 68.868 -0.638 0.000 0.864 140 T HN 0.639 nan 8.240 nan 0.000 0.444 141 F N 0.670 120.629 119.950 0.016 0.000 2.776 141 F HA 0.391 4.918 4.527 0.000 0.000 0.300 141 F C 0.801 176.591 175.800 -0.016 0.000 1.116 141 F CA -0.677 57.317 58.000 -0.008 0.000 1.375 141 F CB -0.544 38.438 39.000 -0.029 0.000 1.109 141 F HN 0.065 nan 8.300 nan 0.000 0.585 142 L N 2.387 123.699 121.223 0.148 0.000 2.436 142 L HA 0.261 4.601 4.340 0.000 0.000 0.265 142 L C -1.657 175.261 176.870 0.080 0.000 1.168 142 L CA -1.952 52.943 54.840 0.091 0.000 0.815 142 L CB -0.133 41.982 42.059 0.092 0.000 1.109 142 L HN -0.148 nan 8.230 nan 0.000 0.462 143 P HA 0.118 nan 4.420 nan 0.000 0.274 143 P C -0.713 176.615 177.300 0.047 0.000 1.246 143 P CA -0.716 62.411 63.100 0.046 0.000 0.795 143 P CB 1.027 32.745 31.700 0.031 0.000 1.006 144 L N 1.071 122.315 121.223 0.035 0.000 2.426 144 L HA 0.129 4.469 4.340 0.000 0.000 0.271 144 L C 0.209 177.099 176.870 0.033 0.000 1.169 144 L CA -0.033 54.825 54.840 0.030 0.000 0.836 144 L CB -0.517 41.552 42.059 0.016 0.000 1.112 144 L HN 0.230 nan 8.230 nan 0.000 0.465 145 L N 4.725 125.971 121.223 0.039 0.000 2.436 145 L HA 0.271 4.611 4.340 0.000 0.000 0.265 145 L C 0.828 177.713 176.870 0.023 0.000 1.168 145 L CA 0.011 54.876 54.840 0.041 0.000 0.815 145 L CB 0.625 42.719 42.059 0.060 0.000 1.109 145 L HN 0.842 nan 8.230 nan 0.000 0.462 146 E N 0.500 120.712 120.200 0.020 0.000 2.671 146 E HA 0.134 4.484 4.350 0.000 0.000 0.204 146 E C -0.347 176.258 176.600 0.007 0.000 0.940 146 E CA -0.141 56.265 56.400 0.010 0.000 1.328 146 E CB 0.576 30.280 29.700 0.008 0.000 1.214 146 E HN 0.366 nan 8.360 nan 0.000 0.624 147 V N -1.066 118.855 119.914 0.012 0.000 3.158 147 V HA 0.704 4.824 4.120 0.000 0.000 0.315 147 V C 0.151 176.249 176.094 0.007 0.000 1.148 147 V CA -0.752 61.553 62.300 0.008 0.000 1.042 147 V CB 1.701 33.530 31.823 0.009 0.000 1.101 147 V HN 0.131 nan 8.190 nan 0.000 0.448 148 S N 0.403 116.102 115.700 -0.000 0.000 2.606 148 S HA 0.627 5.098 4.470 0.000 0.000 0.257 148 S C 0.058 174.663 174.600 0.009 0.000 1.327 148 S CA 0.255 58.451 58.200 -0.007 0.000 0.984 148 S CB 0.460 63.650 63.200 -0.016 0.000 0.941 148 S HN 1.938 nan 8.310 nan 0.000 0.576 149 C N -0.696 118.610 119.300 0.010 0.000 3.275 149 C HA 0.739 5.199 4.460 0.000 0.000 0.345 149 C C -0.529 174.490 174.990 0.048 0.000 1.257 149 C CA -1.153 57.889 59.018 0.039 0.000 1.203 149 C CB 0.654 28.441 27.740 0.078 0.000 1.492 149 C HN 0.910 nan 8.230 nan 0.000 0.484 150 S N 0.425 116.163 115.700 0.064 0.000 2.537 150 S HA 0.851 5.321 4.470 0.000 0.000 0.301 150 S C -1.123 173.570 174.600 0.154 0.000 1.092 150 S CA -0.384 57.857 58.200 0.069 0.000 1.048 150 S CB 1.231 64.447 63.200 0.026 0.000 1.053 150 S HN 0.744 nan 8.310 nan 0.000 0.501 151 F N 1.269 121.084 119.950 -0.224 0.000 2.399 151 F HA 0.471 4.998 4.527 0.000 0.000 0.334 151 F C 0.148 175.804 175.800 -0.240 0.000 1.097 151 F CA -0.886 56.892 58.000 -0.369 0.000 1.076 151 F CB 1.494 39.899 39.000 -0.991 0.000 1.162 151 F HN 0.591 nan 8.300 nan 0.000 0.495 152 D N 4.843 125.175 120.400 -0.113 0.000 2.473 152 D HA 0.212 4.852 4.640 0.000 0.000 0.253 152 D C -0.724 175.634 176.300 0.096 0.000 1.233 152 D CA -0.213 53.814 54.000 0.046 0.000 0.908 152 D CB 2.332 43.155 40.800 0.037 0.000 1.170 152 D HN 0.347 nan 8.370 nan 0.000 0.558 153 L N 2.737 124.142 121.223 0.303 0.000 2.305 153 L HA 0.406 4.746 4.340 0.000 0.000 0.281 153 L C -0.704 176.336 176.870 0.284 0.000 1.085 153 L CA -0.469 54.609 54.840 0.398 0.000 0.813 153 L CB 0.776 43.251 42.059 0.694 0.000 1.157 153 L HN 0.210 nan 8.230 nan 0.000 0.436 154 L N 6.387 127.723 121.223 0.189 0.000 2.345 154 L HA 0.409 4.749 4.340 0.000 0.000 0.274 154 L C -0.519 176.355 176.870 0.007 0.000 0.999 154 L CA -0.671 54.177 54.840 0.013 0.000 0.849 154 L CB 1.687 43.648 42.059 -0.164 0.000 1.220 154 L HN 0.442 nan 8.230 nan 0.000 0.422 155 I N 2.999 123.567 120.570 -0.004 0.000 2.337 155 I HA 0.172 4.342 4.170 0.000 0.000 0.291 155 I C -0.308 175.711 176.117 -0.163 0.000 1.046 155 I CA -0.225 61.053 61.300 -0.037 0.000 1.324 155 I CB 0.191 38.153 38.000 -0.063 0.000 1.409 155 I HN 0.422 nan 8.210 nan 0.000 0.494 156 Y N 5.143 125.425 120.300 -0.031 0.000 2.367 156 Y HA 0.348 4.898 4.550 0.000 0.000 0.342 156 Y C 1.100 176.947 175.900 -0.089 0.000 0.979 156 Y CA -0.206 57.876 58.100 -0.030 0.000 1.161 156 Y CB 1.327 39.779 38.460 -0.014 0.000 1.155 156 Y HN 0.619 nan 8.280 nan 0.000 0.503 157 T N -1.011 113.537 114.554 -0.010 0.000 2.888 157 T HA 0.398 4.748 4.350 0.000 0.000 0.288 157 T C -0.724 173.939 174.700 -0.061 0.000 1.063 157 T CA -1.286 60.748 62.100 -0.110 0.000 1.010 157 T CB 1.475 70.153 68.868 -0.317 0.000 1.214 157 T HN 0.195 nan 8.240 nan 0.000 0.533 158 D N 0.817 121.168 120.400 -0.081 0.000 2.423 158 D HA 0.146 4.787 4.640 0.000 0.000 0.238 158 D C 1.204 177.471 176.300 -0.056 0.000 1.142 158 D CA -0.230 53.740 54.000 -0.051 0.000 0.884 158 D CB 1.139 41.908 40.800 -0.052 0.000 1.199 158 D HN 0.787 nan 8.370 nan 0.000 0.438 159 K N 1.126 121.508 120.400 -0.029 0.000 2.362 159 K HA -0.187 4.133 4.320 0.000 0.000 0.202 159 K C -0.323 176.256 176.600 -0.036 0.000 1.045 159 K CA 0.977 57.248 56.287 -0.027 0.000 0.936 159 K CB 0.061 32.556 32.500 -0.010 0.000 0.747 159 K HN 0.567 nan 8.250 nan 0.000 0.467 160 D N -0.221 120.156 120.400 -0.039 0.000 2.192 160 D HA 0.480 5.120 4.640 0.000 0.000 0.246 160 D C -0.599 175.670 176.300 -0.051 0.000 1.042 160 D CA -0.647 53.333 54.000 -0.034 0.000 0.847 160 D CB 1.264 42.052 40.800 -0.020 0.000 1.186 160 D HN 0.061 nan 8.370 nan 0.000 0.461 161 L N 2.076 123.276 121.223 -0.038 0.000 2.789 161 L HA 0.092 4.432 4.340 0.000 0.000 0.254 161 L C 0.117 176.999 176.870 0.020 0.000 0.952 161 L CA -1.028 53.787 54.840 -0.042 0.000 0.942 161 L CB 2.065 44.030 42.059 -0.156 0.000 1.502 161 L HN 0.417 nan 8.230 nan 0.000 0.425 162 V N 2.556 122.521 119.914 0.086 0.000 3.444 162 V HA -0.013 4.107 4.120 0.000 0.000 0.271 162 V C 0.916 177.121 176.094 0.185 0.000 1.188 162 V CA 0.780 63.165 62.300 0.142 0.000 1.168 162 V CB 0.413 32.352 31.823 0.194 0.000 0.810 162 V HN 0.427 nan 8.190 nan 0.000 0.500 163 V N 3.662 123.655 119.914 0.132 0.000 2.506 163 V HA 0.109 4.229 4.120 0.000 0.000 0.296 163 V C -1.594 174.623 176.094 0.204 0.000 1.004 163 V CA -1.164 61.229 62.300 0.155 0.000 1.150 163 V CB 0.507 32.300 31.823 -0.049 0.000 0.911 163 V HN 0.480 nan 8.190 nan 0.000 0.476 164 P HA 0.139 nan 4.420 nan 0.000 0.269 164 P C 0.698 178.147 177.300 0.249 0.000 1.215 164 P CA -0.232 63.037 63.100 0.282 0.000 0.780 164 P CB 0.498 32.422 31.700 0.373 0.000 0.898 165 E N 3.562 123.855 120.200 0.155 0.000 2.118 165 E HA -0.248 4.102 4.350 0.000 0.000 0.195 165 E C 1.132 177.802 176.600 0.117 0.000 0.992 165 E CA 1.753 58.219 56.400 0.111 0.000 0.804 165 E CB -0.890 28.851 29.700 0.068 0.000 0.741 165 E HN 0.564 nan 8.360 nan 0.000 0.458 166 K N 0.056 120.517 120.400 0.102 0.000 2.209 166 K HA -0.108 4.212 4.320 0.000 0.000 0.204 166 K C 1.919 178.545 176.600 0.044 0.000 1.048 166 K CA 1.273 57.577 56.287 0.029 0.000 0.940 166 K CB -0.875 31.591 32.500 -0.057 0.000 0.729 166 K HN 0.140 nan 8.250 nan 0.000 0.451 167 W N 3.071 124.427 121.300 0.093 0.000 2.465 167 W HA -0.063 4.597 4.660 0.000 0.000 0.268 167 W C 0.101 176.659 176.519 0.064 0.000 1.242 167 W CA 0.452 57.870 57.345 0.122 0.000 1.248 167 W CB 0.183 29.765 29.460 0.204 0.000 1.118 167 W HN 0.189 nan 8.180 nan 0.000 0.587 168 E N 0.451 120.793 120.200 0.235 0.000 2.216 168 E HA 0.240 4.590 4.350 0.000 0.000 0.279 168 E C 0.596 177.217 176.600 0.036 0.000 0.997 168 E CA -0.019 56.434 56.400 0.087 0.000 0.817 168 E CB 1.740 31.444 29.700 0.006 0.000 1.096 168 E HN 0.243 nan 8.360 nan 0.000 0.393 169 E N 1.972 122.164 120.200 -0.014 0.000 4.079 169 E HA -0.374 3.976 4.350 0.000 0.000 0.188 169 E C 1.247 177.882 176.600 0.057 0.000 1.200 169 E CA 1.860 58.257 56.400 -0.004 0.000 2.371 169 E CB -1.816 27.874 29.700 -0.016 0.000 1.792 169 E HN 0.639 nan 8.360 nan 0.000 0.412 170 S N 1.270 117.000 115.700 0.051 0.000 2.357 170 S HA 0.287 4.757 4.470 0.000 0.000 0.221 170 S C 1.446 176.091 174.600 0.075 0.000 1.031 170 S CA 1.662 59.894 58.200 0.053 0.000 0.982 170 S CB -0.332 62.884 63.200 0.027 0.000 0.853 170 S HN 1.567 nan 8.310 nan 0.000 0.458 171 G N 2.203 111.042 108.800 0.065 0.000 2.880 171 G HA2 -0.069 3.891 3.960 0.000 0.000 0.617 171 G HA3 -0.069 3.891 3.960 0.000 0.000 0.617 171 G C -3.315 171.564 174.900 -0.035 0.000 1.493 171 G CA -0.543 44.594 45.100 0.061 0.000 0.916 171 G HN 0.505 nan 8.290 nan 0.000 0.553 172 P HA 0.528 nan 4.420 nan 0.000 0.286 172 P C -0.272 177.200 177.300 0.286 0.000 1.261 172 P CA -0.392 62.674 63.100 -0.057 0.000 0.821 172 P CB 1.545 33.057 31.700 -0.313 0.000 1.013 173 Q N 1.236 121.220 119.800 0.307 0.000 2.590 173 Q HA 0.750 5.091 4.340 0.000 0.000 0.295 173 Q C -1.784 174.350 176.000 0.224 0.000 0.973 173 Q CA -0.932 55.038 55.803 0.278 0.000 0.768 173 Q CB 1.629 30.459 28.738 0.154 0.000 1.479 173 Q HN 0.379 nan 8.270 nan 0.000 0.419 174 F N -0.338 119.528 119.950 -0.140 0.000 2.643 174 F HA 0.845 5.372 4.527 0.000 0.000 0.314 174 F C -1.951 173.814 175.800 -0.057 0.000 1.096 174 F CA -1.200 56.735 58.000 -0.109 0.000 0.953 174 F CB 1.404 40.300 39.000 -0.173 0.000 1.345 174 F HN 0.503 nan 8.300 nan 0.000 0.468 175 I N 1.187 121.745 120.570 -0.019 0.000 2.740 175 I HA 0.562 4.732 4.170 0.000 0.000 0.303 175 I C -0.712 175.411 176.117 0.009 0.000 1.044 175 I CA -0.759 60.476 61.300 -0.108 0.000 1.064 175 I CB 2.136 40.123 38.000 -0.020 0.000 1.249 175 I HN 0.796 nan 8.210 nan 0.000 0.433 176 T N 3.930 118.453 114.554 -0.053 0.000 3.089 176 T HA 0.141 4.491 4.350 0.000 0.000 0.340 176 T C 0.714 175.398 174.700 -0.027 0.000 1.008 176 T CA -0.338 61.772 62.100 0.016 0.000 1.096 176 T CB 0.340 69.237 68.868 0.049 0.000 1.024 176 T HN 0.502 nan 8.240 nan 0.000 0.477 177 N N 2.095 120.791 118.700 -0.008 0.000 2.467 177 N HA -0.024 4.716 4.740 0.000 0.000 0.184 177 N C 0.768 176.269 175.510 -0.015 0.000 1.106 177 N CA -0.030 53.011 53.050 -0.016 0.000 0.892 177 N CB 0.202 38.686 38.487 -0.005 0.000 0.969 177 N HN 0.643 nan 8.380 nan 0.000 0.454 178 S N 0.190 115.885 115.700 -0.008 0.000 2.537 178 S HA 0.081 4.551 4.470 0.000 0.000 0.286 178 S C 0.466 175.050 174.600 -0.027 0.000 1.299 178 S CA -0.714 57.481 58.200 -0.008 0.000 1.067 178 S CB 1.268 64.474 63.200 0.009 0.000 0.864 178 S HN 0.263 nan 8.310 nan 0.000 0.494 179 E N 1.529 121.717 120.200 -0.020 0.000 2.451 179 E HA 0.042 4.392 4.350 0.000 0.000 0.256 179 E C 0.566 177.147 176.600 -0.033 0.000 1.294 179 E CA 0.606 56.990 56.400 -0.026 0.000 1.005 179 E CB 0.042 29.734 29.700 -0.014 0.000 0.990 179 E HN 0.714 nan 8.360 nan 0.000 0.505 180 E N -2.002 118.178 120.200 -0.033 0.000 4.071 180 E HA -0.140 4.210 4.350 0.000 0.000 0.355 180 E C -0.843 175.720 176.600 -0.061 0.000 0.653 180 E CA 1.003 57.386 56.400 -0.028 0.000 1.298 180 E CB -1.975 27.722 29.700 -0.004 0.000 1.712 180 E HN 0.173 nan 8.360 nan 0.000 0.416 181 V N 1.837 121.683 119.914 -0.113 0.000 2.483 181 V HA 0.269 4.389 4.120 0.000 0.000 0.297 181 V C 1.398 177.378 176.094 -0.189 0.000 1.027 181 V CA -0.551 61.615 62.300 -0.224 0.000 0.855 181 V CB 1.843 33.419 31.823 -0.412 0.000 0.995 181 V HN 0.046 nan 8.190 nan 0.000 0.424 182 R N 2.103 122.514 120.500 -0.149 0.000 2.091 182 R HA -0.102 4.238 4.340 0.000 0.000 0.238 182 R C 0.873 177.110 176.300 -0.105 0.000 1.136 182 R CA 1.031 57.080 56.100 -0.086 0.000 0.959 182 R CB -0.030 30.253 30.300 -0.027 0.000 0.856 182 R HN 0.499 nan 8.270 nan 0.000 0.437 183 L N 1.384 122.498 121.223 -0.181 0.000 2.485 183 L HA -0.068 4.272 4.340 0.000 0.000 0.275 183 L C 1.026 177.789 176.870 -0.178 0.000 1.207 183 L CA 0.820 55.555 54.840 -0.175 0.000 0.855 183 L CB 0.640 42.563 42.059 -0.226 0.000 1.114 183 L HN -0.022 nan 8.230 nan 0.000 0.485 184 R N 1.617 122.029 120.500 -0.147 0.000 2.470 184 R HA 0.271 4.611 4.340 0.000 0.000 0.210 184 R C -0.357 175.825 176.300 -0.196 0.000 0.873 184 R CA 0.728 56.744 56.100 -0.141 0.000 1.015 184 R CB 0.081 30.333 30.300 -0.081 0.000 1.348 184 R HN 0.754 nan 8.270 nan 0.000 0.650 185 S N -0.311 115.267 115.700 -0.203 0.000 2.572 185 S HA 0.531 5.001 4.470 0.000 0.000 0.274 185 S C -1.247 173.231 174.600 -0.203 0.000 1.150 185 S CA -0.712 57.338 58.200 -0.250 0.000 0.944 185 S CB 1.441 64.574 63.200 -0.112 0.000 1.071 185 S HN 0.147 nan 8.310 nan 0.000 0.479 186 F N 3.850 123.456 119.950 -0.573 0.000 2.449 186 F HA 0.666 5.193 4.527 0.000 0.000 0.342 186 F C -0.149 175.551 175.800 -0.167 0.000 1.127 186 F CA -0.256 57.551 58.000 -0.321 0.000 0.975 186 F CB 1.810 40.483 39.000 -0.546 0.000 1.146 186 F HN 0.891 nan 8.300 nan 0.000 0.444 187 T N 1.983 116.884 114.554 0.578 0.000 2.921 187 T HA 0.515 4.866 4.350 0.000 0.000 0.297 187 T C -0.716 174.357 174.700 0.621 0.000 1.013 187 T CA -0.567 61.837 62.100 0.506 0.000 0.990 187 T CB 1.773 70.798 68.868 0.262 0.000 1.023 187 T HN 0.448 nan 8.240 nan 0.000 0.447 188 T N 2.845 117.789 114.554 0.651 0.000 2.925 188 T HA 0.780 5.130 4.350 0.000 0.000 0.285 188 T C -0.582 174.405 174.700 0.478 0.000 1.021 188 T CA -0.496 61.972 62.100 0.614 0.000 1.042 188 T CB 1.614 70.925 68.868 0.739 0.000 1.037 188 T HN 0.884 nan 8.240 nan 0.000 0.481 189 T N 2.008 116.824 114.554 0.436 0.000 3.097 189 T HA 0.427 4.777 4.350 0.000 0.000 0.332 189 T C -0.801 174.074 174.700 0.293 0.000 1.269 189 T CA -0.558 61.757 62.100 0.358 0.000 1.076 189 T CB 0.947 69.994 68.868 0.299 0.000 1.209 189 T HN 0.423 nan 8.240 nan 0.000 0.474 190 I N 2.869 123.562 120.570 0.205 0.000 2.331 190 I HA 0.314 4.484 4.170 0.000 0.000 0.292 190 I C -0.459 175.606 176.117 -0.087 0.000 0.998 190 I CA -0.538 60.763 61.300 0.001 0.000 1.267 190 I CB 0.860 38.779 38.000 -0.135 0.000 1.386 190 I HN 0.649 nan 8.210 nan 0.000 0.476 191 H N 5.830 124.713 119.070 -0.312 0.000 2.718 191 H HA 0.280 4.836 4.556 0.000 0.000 0.295 191 H C -0.635 174.594 175.328 -0.166 0.000 1.051 191 H CA -0.616 55.256 56.048 -0.293 0.000 1.260 191 H CB 0.684 30.112 29.762 -0.556 0.000 1.403 191 H HN 0.284 nan 8.280 nan 0.000 0.488 192 K N 2.981 123.347 120.400 -0.057 0.000 2.349 192 K HA 0.291 4.611 4.320 0.000 0.000 0.289 192 K C -0.667 175.962 176.600 0.048 0.000 1.064 192 K CA -0.270 56.000 56.287 -0.028 0.000 0.947 192 K CB 1.038 33.497 32.500 -0.067 0.000 1.007 192 K HN 0.213 nan 8.250 nan 0.000 0.478 193 V N 4.344 124.312 119.914 0.091 0.000 2.488 193 V HA 0.119 4.239 4.120 0.000 0.000 0.293 193 V C -0.186 175.939 176.094 0.050 0.000 1.027 193 V CA -1.151 61.205 62.300 0.093 0.000 0.862 193 V CB 1.057 32.976 31.823 0.161 0.000 1.008 193 V HN 0.913 nan 8.190 nan 0.000 0.428 194 N N 2.630 121.347 118.700 0.028 0.000 5.495 194 N HA -0.206 4.534 4.740 0.000 0.000 0.335 194 N C -0.102 175.413 175.510 0.008 0.000 0.914 194 N CA 1.266 54.325 53.050 0.016 0.000 1.149 194 N CB -0.525 37.972 38.487 0.016 0.000 0.791 194 N HN 1.279 nan 8.380 nan 0.000 0.517 195 S N -2.173 113.531 115.700 0.006 0.000 2.552 195 S HA 0.757 5.227 4.470 0.000 0.000 0.272 195 S C -1.361 173.243 174.600 0.006 0.000 1.150 195 S CA -1.019 57.181 58.200 0.000 0.000 0.849 195 S CB 2.090 65.288 63.200 -0.003 0.000 1.113 195 S HN 0.467 nan 8.310 nan 0.000 0.458 196 M N 1.861 121.460 119.600 -0.000 0.000 2.530 196 M HA 0.658 5.138 4.480 0.000 0.000 0.307 196 M C -1.355 174.942 176.300 -0.005 0.000 1.161 196 M CA -1.001 54.304 55.300 0.007 0.000 0.903 196 M CB 1.876 34.477 32.600 0.002 0.000 1.711 196 M HN 0.718 nan 8.290 nan 0.000 0.451 197 V N 1.753 121.676 119.914 0.016 0.000 2.525 197 V HA 0.721 4.841 4.120 0.000 0.000 0.299 197 V C -0.129 175.924 176.094 -0.068 0.000 1.034 197 V CA -1.257 61.008 62.300 -0.058 0.000 0.863 197 V CB 1.523 33.318 31.823 -0.047 0.000 0.999 197 V HN 0.954 nan 8.190 nan 0.000 0.423 198 A N 4.707 127.433 122.820 -0.156 0.000 2.320 198 A HA 0.791 5.111 4.320 0.000 0.000 0.287 198 A C -1.078 176.367 177.584 -0.232 0.000 1.181 198 A CA 0.002 51.980 52.037 -0.099 0.000 0.831 198 A CB 0.147 19.106 19.000 -0.070 0.000 1.102 198 A HN 0.740 nan 8.150 nan 0.000 0.513 199 Y N 0.964 121.260 120.300 -0.006 0.000 2.630 199 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 199 Y C 0.627 176.524 175.900 -0.004 0.000 1.051 199 Y CA -0.526 57.571 58.100 -0.005 0.000 1.121 199 Y CB 2.111 40.568 38.460 -0.005 0.000 1.299 199 Y HN 0.680 nan 8.280 nan 0.000 0.498 200 K N 0.443 120.953 120.400 0.183 0.000 2.307 200 K HA 0.676 4.996 4.320 0.000 0.000 0.239 200 K C -1.081 175.570 176.600 0.085 0.000 1.083 200 K CA -0.768 55.579 56.287 0.099 0.000 0.913 200 K CB 1.552 34.088 32.500 0.059 0.000 1.322 200 K HN 0.568 nan 8.250 nan 0.000 0.514 201 I N 2.119 122.718 120.570 0.049 0.000 2.814 201 I HA 0.167 4.337 4.170 0.000 0.000 0.329 201 I C -2.319 173.811 176.117 0.022 0.000 1.451 201 I CA -1.217 60.102 61.300 0.031 0.000 0.830 201 I CB 1.060 39.071 38.000 0.018 0.000 1.945 201 I HN 0.254 nan 8.210 nan 0.000 0.572 202 P HA 0.160 nan 4.420 nan 0.000 0.265 202 P C -0.145 177.163 177.300 0.013 0.000 1.193 202 P CA 0.236 63.346 63.100 0.017 0.000 0.765 202 P CB 1.100 32.811 31.700 0.018 0.000 0.823 203 V N 0.000 119.919 119.914 0.009 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 0.006 0.000 1.235 203 V CB 0.000 31.825 31.823 0.004 0.000 1.184 203 V HN 0.000 nan 8.190 nan 0.000 0.556