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 3lfx_1_H DATA FIRST_RESID 3 DATA SEQUENCE SVYLFSSGTL KRXXXXICLE TESGRKYIPV ENVMDIKVFG EVDLNKRFLE DATA SEQUENCE FLSQKRIPIH FFNREGYYVG TFYPREYLNS GFLILKQAEH YINQEKRMLI DATA SEQUENCE AREIVSRSFQ NMVDFLKKRK VRADSLTRYK KKAEEASNVS ELMGIEGNAR DATA SEQUENCE EEYYSMIDSL VSDERFRIEK RTRRPPKNFA NTLISFGNSL LYTTVLSLIY DATA SEQUENCE QTHLDPRIGY LHETNFRRFS LNLDIAELFK PAVVDRLFLN LVNTRQINEK DATA SEQUENCE HFDEISEGLM LNDEGKSLFV KNYEQALRET VXXXXXXRYV SMRSLIKMEL DATA SEQUENCE HKLEKHLIGE QVF 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.743 174.600 0.239 0.000 1.055 3 S CA 0.000 58.316 58.200 0.194 0.000 1.107 3 S CB 0.000 63.303 63.200 0.171 0.000 0.593 4 V N 2.216 122.246 119.914 0.194 0.000 2.588 4 V HA 0.555 4.674 4.120 -0.001 0.000 0.304 4 V C -1.317 174.878 176.094 0.169 0.000 1.042 4 V CA -0.552 61.873 62.300 0.208 0.000 0.877 4 V CB 1.635 33.527 31.823 0.115 0.000 0.996 4 V HN 0.583 nan 8.190 nan 0.000 0.425 5 Y N 4.890 125.184 120.300 -0.010 0.000 2.360 5 Y HA 0.648 5.197 4.550 -0.001 0.000 0.337 5 Y C 0.030 175.793 175.900 -0.229 0.000 1.039 5 Y CA -0.892 57.128 58.100 -0.133 0.000 1.109 5 Y CB 1.800 40.152 38.460 -0.180 0.000 1.201 5 Y HN 0.346 nan 8.280 nan 0.000 0.458 6 L N 4.892 125.993 121.223 -0.204 0.000 2.388 6 L HA 0.292 4.631 4.340 -0.001 0.000 0.267 6 L C -0.680 176.103 176.870 -0.146 0.000 0.995 6 L CA -0.249 54.518 54.840 -0.122 0.000 0.864 6 L CB 0.853 42.885 42.059 -0.045 0.000 1.216 6 L HN 0.772 nan 8.230 nan 0.000 0.430 7 F N -0.532 119.536 119.950 0.196 0.000 2.714 7 F HA 0.113 4.640 4.527 -0.001 0.000 0.294 7 F C 1.434 177.303 175.800 0.114 0.000 1.120 7 F CA -0.004 58.097 58.000 0.168 0.000 1.398 7 F CB 0.431 39.471 39.000 0.067 0.000 1.120 7 F HN 0.297 nan 8.300 nan 0.000 0.589 8 S N 0.357 116.192 115.700 0.224 0.000 2.523 8 S HA 0.301 4.770 4.470 -0.001 0.000 0.275 8 S C 0.455 175.109 174.600 0.090 0.000 1.281 8 S CA -0.652 57.629 58.200 0.135 0.000 1.050 8 S CB 1.048 64.303 63.200 0.091 0.000 0.937 8 S HN 0.022 nan 8.310 nan 0.000 0.492 9 S N 1.738 117.483 115.700 0.074 0.000 2.617 9 S HA 0.772 5.241 4.470 -0.001 0.000 0.259 9 S C 0.993 175.599 174.600 0.010 0.000 1.301 9 S CA 0.157 58.385 58.200 0.046 0.000 0.984 9 S CB 0.672 63.899 63.200 0.045 0.000 0.954 9 S HN 1.173 nan 8.310 nan 0.000 0.572 10 G N -0.056 108.738 108.800 -0.011 0.000 2.236 10 G HA2 0.147 4.106 3.960 -0.001 0.000 0.231 10 G HA3 0.147 4.106 3.960 -0.001 0.000 0.231 10 G C -1.143 173.715 174.900 -0.070 0.000 1.334 10 G CA -0.557 44.519 45.100 -0.039 0.000 1.137 10 G HN 0.782 nan 8.290 nan 0.000 0.482 11 T N 0.778 115.271 114.554 -0.102 0.000 2.841 11 T HA 0.682 5.031 4.350 -0.001 0.000 0.283 11 T C -0.197 174.366 174.700 -0.228 0.000 1.000 11 T CA -0.303 61.707 62.100 -0.150 0.000 0.977 11 T CB 1.549 70.341 68.868 -0.126 0.000 0.979 11 T HN 0.558 nan 8.240 nan 0.000 0.446 12 L N 2.649 123.644 121.223 -0.379 0.000 2.309 12 L HA 0.821 5.160 4.340 -0.001 0.000 0.282 12 L C 0.241 176.690 176.870 -0.701 0.000 1.036 12 L CA -0.454 53.987 54.840 -0.665 0.000 0.806 12 L CB 0.968 42.343 42.059 -1.140 0.000 1.220 12 L HN 0.804 nan 8.230 nan 0.000 0.429 13 K N 1.372 121.543 120.400 -0.382 0.000 2.578 13 K HA 0.852 5.171 4.320 -0.001 0.000 0.269 13 K C -0.430 176.242 176.600 0.120 0.000 0.941 13 K CA -0.170 56.086 56.287 -0.053 0.000 0.847 13 K CB 1.016 33.469 32.500 -0.079 0.000 1.397 13 K HN 0.647 nan 8.250 nan 0.000 0.422 20 C N 3.890 123.261 119.300 0.119 0.000 3.239 20 C HA 0.861 5.321 4.460 -0.001 0.000 0.317 20 C C -1.439 173.483 174.990 -0.114 0.000 1.310 20 C CA -0.777 58.216 59.018 -0.042 0.000 1.371 20 C CB 1.348 28.899 27.740 -0.315 0.000 1.714 20 C HN 1.069 nan 8.230 nan 0.000 0.473 21 L N 1.903 123.041 121.223 -0.143 0.000 2.287 21 L HA 0.527 4.867 4.340 -0.001 0.000 0.287 21 L C 0.178 176.959 176.870 -0.149 0.000 1.022 21 L CA 0.279 55.037 54.840 -0.137 0.000 0.814 21 L CB 0.985 42.994 42.059 -0.084 0.000 1.217 21 L HN 0.817 nan 8.230 nan 0.000 0.420 22 E N 3.957 124.074 120.200 -0.138 0.000 1.814 22 E HA 0.081 4.430 4.350 -0.001 0.000 0.264 22 E C 0.025 176.578 176.600 -0.079 0.000 1.179 22 E CA -0.131 56.199 56.400 -0.115 0.000 0.972 22 E CB 0.310 29.948 29.700 -0.102 0.000 1.077 22 E HN 0.709 nan 8.360 nan 0.000 0.417 23 T N 1.211 115.725 114.554 -0.066 0.000 2.754 23 T HA 0.098 4.447 4.350 -0.001 0.000 0.286 23 T C 1.600 176.282 174.700 -0.030 0.000 0.997 23 T CA 0.592 62.670 62.100 -0.036 0.000 0.982 23 T CB 1.017 69.873 68.868 -0.019 0.000 1.027 23 T HN 0.570 nan 8.240 nan 0.000 0.529 24 E N 0.253 120.444 120.200 -0.016 0.000 2.268 24 E HA 0.025 4.375 4.350 -0.001 0.000 0.195 24 E C 1.275 177.868 176.600 -0.012 0.000 0.995 24 E CA 1.194 57.587 56.400 -0.012 0.000 0.836 24 E CB -0.457 29.240 29.700 -0.005 0.000 0.763 24 E HN 0.737 nan 8.360 nan 0.000 0.491 25 S N -0.892 114.802 115.700 -0.011 0.000 2.269 25 S HA 0.593 5.062 4.470 -0.001 0.000 0.194 25 S C 0.815 175.406 174.600 -0.014 0.000 1.547 25 S CA -0.040 58.155 58.200 -0.009 0.000 1.186 25 S CB 0.074 63.273 63.200 -0.002 0.000 1.069 25 S HN 1.585 nan 8.310 nan 0.000 0.473 26 G N 2.574 111.361 108.800 -0.022 0.000 2.615 26 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.218 26 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.218 26 G C -0.878 173.980 174.900 -0.070 0.000 1.339 26 G CA -0.949 44.131 45.100 -0.033 0.000 0.884 26 G HN 0.824 nan 8.290 nan 0.000 0.559 27 R N -0.123 120.310 120.500 -0.112 0.000 2.744 27 R HA 0.718 5.057 4.340 -0.001 0.000 0.279 27 R C -0.129 176.017 176.300 -0.256 0.000 0.977 27 R CA -0.200 55.764 56.100 -0.226 0.000 0.906 27 R CB 1.810 31.889 30.300 -0.367 0.000 1.197 27 R HN 0.942 nan 8.270 nan 0.000 0.463 28 K N 2.375 122.626 120.400 -0.247 0.000 2.293 28 K HA 0.333 4.652 4.320 -0.001 0.000 0.267 28 K C -1.310 175.187 176.600 -0.172 0.000 1.010 28 K CA -0.477 55.727 56.287 -0.138 0.000 0.875 28 K CB 0.669 33.145 32.500 -0.039 0.000 1.106 28 K HN 0.457 nan 8.250 nan 0.000 0.450 29 Y N 1.074 121.397 120.300 0.039 0.000 2.313 29 Y HA 0.507 5.056 4.550 -0.001 0.000 0.332 29 Y C 0.189 176.124 175.900 0.058 0.000 1.071 29 Y CA -0.935 57.192 58.100 0.045 0.000 1.169 29 Y CB 1.210 39.691 38.460 0.037 0.000 1.192 29 Y HN 0.526 nan 8.280 nan 0.000 0.487 30 I N 6.372 127.090 120.570 0.247 0.000 2.466 30 I HA 0.352 4.522 4.170 -0.001 0.000 0.279 30 I C -2.462 173.760 176.117 0.177 0.000 1.033 30 I CA -2.078 59.330 61.300 0.178 0.000 1.123 30 I CB 1.170 39.258 38.000 0.147 0.000 1.237 30 I HN 0.397 nan 8.210 nan 0.000 0.460 31 P HA 0.037 nan 4.420 nan 0.000 0.269 31 P C 1.054 178.422 177.300 0.113 0.000 1.209 31 P CA -0.340 62.829 63.100 0.115 0.000 0.776 31 P CB 0.867 32.614 31.700 0.079 0.000 0.876 32 V N -0.586 119.398 119.914 0.116 0.000 2.535 32 V HA -0.075 4.045 4.120 -0.001 0.000 0.246 32 V C 2.397 178.525 176.094 0.057 0.000 1.045 32 V CA 1.656 64.013 62.300 0.094 0.000 1.058 32 V CB -2.272 29.615 31.823 0.108 0.000 0.689 32 V HN 0.452 nan 8.190 nan 0.000 0.461 33 E N 2.192 122.424 120.200 0.054 0.000 2.171 33 E HA -0.330 4.020 4.350 -0.001 0.000 0.197 33 E C 1.663 178.289 176.600 0.043 0.000 0.997 33 E CA 2.212 58.636 56.400 0.040 0.000 0.810 33 E CB -1.349 28.374 29.700 0.038 0.000 0.738 33 E HN 0.944 nan 8.360 nan 0.000 0.467 34 N N -0.143 118.589 118.700 0.053 0.000 2.109 34 N HA 0.021 4.761 4.740 -0.001 0.000 0.188 34 N C 0.761 176.309 175.510 0.062 0.000 1.034 34 N CA 0.943 54.028 53.050 0.058 0.000 0.846 34 N CB -0.228 38.299 38.487 0.066 0.000 1.010 34 N HN 0.284 nan 8.380 nan 0.000 0.425 35 V N 2.938 122.889 119.914 0.062 0.000 2.509 35 V HA -0.085 4.034 4.120 -0.001 0.000 0.297 35 V C 1.242 177.367 176.094 0.052 0.000 1.014 35 V CA 0.416 62.752 62.300 0.060 0.000 1.127 35 V CB 0.232 32.084 31.823 0.048 0.000 0.925 35 V HN 0.395 nan 8.190 nan 0.000 0.480 36 M N 2.067 121.710 119.600 0.073 0.000 2.534 36 M HA 0.348 4.827 4.480 -0.001 0.000 0.263 36 M C 0.255 176.594 176.300 0.065 0.000 1.152 36 M CA 0.480 55.827 55.300 0.079 0.000 1.145 36 M CB 0.460 33.128 32.600 0.114 0.000 1.333 36 M HN 0.718 nan 8.290 nan 0.000 0.477 37 D N 0.664 121.100 120.400 0.059 0.000 2.648 37 D HA 0.397 5.036 4.640 -0.001 0.000 0.244 37 D C -1.550 174.738 176.300 -0.020 0.000 1.244 37 D CA -0.573 53.422 54.000 -0.008 0.000 0.772 37 D CB 1.723 42.544 40.800 0.035 0.000 1.379 37 D HN 0.255 nan 8.370 nan 0.000 0.428 38 I N -0.118 120.383 120.570 -0.115 0.000 2.404 38 I HA 0.517 4.686 4.170 -0.001 0.000 0.293 38 I C 0.309 176.307 176.117 -0.199 0.000 0.992 38 I CA -0.675 60.549 61.300 -0.126 0.000 1.149 38 I CB 1.673 39.600 38.000 -0.121 0.000 1.315 38 I HN 0.594 nan 8.210 nan 0.000 0.446 39 K N 5.792 126.053 120.400 -0.231 0.000 2.367 39 K HA 0.698 5.017 4.320 -0.001 0.000 0.263 39 K C -1.005 175.364 176.600 -0.385 0.000 1.000 39 K CA -0.514 55.605 56.287 -0.279 0.000 0.891 39 K CB 1.350 33.552 32.500 -0.498 0.000 1.117 39 K HN 0.427 nan 8.250 nan 0.000 0.443 40 V N 3.241 122.916 119.914 -0.397 0.000 2.407 40 V HA 0.484 4.603 4.120 -0.001 0.000 0.278 40 V C 0.165 176.065 176.094 -0.324 0.000 1.037 40 V CA -0.268 61.850 62.300 -0.302 0.000 0.900 40 V CB 0.728 32.377 31.823 -0.291 0.000 0.983 40 V HN 0.875 nan 8.190 nan 0.000 0.459 41 F N 2.061 122.001 119.950 -0.018 0.000 2.712 41 F HA 0.413 4.939 4.527 -0.001 0.000 0.297 41 F C 1.703 177.595 175.800 0.153 0.000 1.114 41 F CA 0.369 58.436 58.000 0.112 0.000 1.305 41 F CB 0.185 39.243 39.000 0.096 0.000 1.086 41 F HN 0.626 nan 8.300 nan 0.000 0.599 42 G N 0.066 109.019 108.800 0.256 0.000 2.543 42 G HA2 0.454 4.414 3.960 -0.001 0.000 0.290 42 G HA3 0.454 4.414 3.960 -0.001 0.000 0.290 42 G C -0.523 174.459 174.900 0.137 0.000 1.310 42 G CA -0.091 45.127 45.100 0.196 0.000 1.025 42 G HN 0.181 nan 8.290 nan 0.000 0.502 43 E N -0.969 119.291 120.200 0.099 0.000 2.217 43 E HA 0.487 4.836 4.350 -0.001 0.000 0.279 43 E C 0.055 176.678 176.600 0.038 0.000 1.068 43 E CA -0.357 56.080 56.400 0.062 0.000 0.882 43 E CB 0.670 30.396 29.700 0.043 0.000 1.039 43 E HN 1.533 nan 8.360 nan 0.000 0.418 44 V N -0.464 119.469 119.914 0.031 0.000 2.735 44 V HA 0.743 4.862 4.120 -0.001 0.000 0.310 44 V C -1.004 175.068 176.094 -0.038 0.000 1.061 44 V CA -1.337 60.961 62.300 -0.003 0.000 0.913 44 V CB 2.253 34.088 31.823 0.020 0.000 1.005 44 V HN 0.545 nan 8.190 nan 0.000 0.428 45 D N 4.296 124.651 120.400 -0.075 0.000 2.177 45 D HA 0.786 5.426 4.640 -0.001 0.000 0.247 45 D C -0.373 175.838 176.300 -0.149 0.000 1.063 45 D CA 0.113 54.057 54.000 -0.094 0.000 0.867 45 D CB 1.869 42.619 40.800 -0.083 0.000 1.168 45 D HN 0.816 nan 8.370 nan 0.000 0.445 46 L N -0.218 120.926 121.223 -0.131 0.000 2.491 46 L HA 0.672 5.012 4.340 -0.001 0.000 0.254 46 L C -0.771 176.056 176.870 -0.071 0.000 1.048 46 L CA -1.093 53.650 54.840 -0.162 0.000 0.855 46 L CB 1.120 43.077 42.059 -0.170 0.000 1.466 46 L HN 0.198 nan 8.230 nan 0.000 0.409 47 N N -0.853 117.836 118.700 -0.019 0.000 2.619 47 N HA 0.412 5.152 4.740 -0.001 0.000 0.294 47 N C 0.146 175.678 175.510 0.037 0.000 1.279 47 N CA -0.801 52.253 53.050 0.006 0.000 0.867 47 N CB 0.948 39.440 38.487 0.009 0.000 1.329 47 N HN 0.821 nan 8.380 nan 0.000 0.557 48 K N -0.390 120.020 120.400 0.016 0.000 2.148 48 K HA 0.000 4.319 4.320 -0.001 0.000 0.204 48 K C 1.781 178.401 176.600 0.034 0.000 1.050 48 K CA 0.774 57.066 56.287 0.008 0.000 0.942 48 K CB 0.015 32.521 32.500 0.011 0.000 0.724 48 K HN 0.447 nan 8.250 nan 0.000 0.446 49 R N -0.200 120.337 120.500 0.061 0.000 2.103 49 R HA -0.170 4.169 4.340 -0.001 0.000 0.242 49 R C 2.009 178.389 176.300 0.133 0.000 1.142 49 R CA 1.848 57.997 56.100 0.081 0.000 0.960 49 R CB -0.447 29.895 30.300 0.068 0.000 0.858 49 R HN 0.232 nan 8.270 nan 0.000 0.439 50 F N 0.455 120.400 119.950 -0.008 0.000 2.146 50 F HA -0.103 4.423 4.527 -0.001 0.000 0.298 50 F C 1.581 177.378 175.800 -0.004 0.000 1.096 50 F CA 1.419 59.429 58.000 0.018 0.000 1.275 50 F CB -0.223 38.761 39.000 -0.026 0.000 1.008 50 F HN -0.030 nan 8.300 nan 0.000 0.480 51 L N 0.046 121.192 121.223 -0.128 0.000 2.012 51 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 51 L C 2.411 179.163 176.870 -0.196 0.000 1.073 51 L CA 1.810 56.381 54.840 -0.449 0.000 0.748 51 L CB -0.944 40.728 42.059 -0.645 0.000 0.891 51 L HN 0.145 nan 8.230 nan 0.000 0.431 52 E N -0.322 119.853 120.200 -0.041 0.000 2.070 52 E HA -0.280 4.069 4.350 -0.001 0.000 0.197 52 E C 2.026 178.649 176.600 0.039 0.000 1.004 52 E CA 1.683 58.107 56.400 0.041 0.000 0.805 52 E CB -0.235 29.504 29.700 0.065 0.000 0.744 52 E HN 0.337 nan 8.360 nan 0.000 0.451 53 F N 1.503 121.377 119.950 -0.126 0.000 2.069 53 F HA -0.229 4.298 4.527 -0.001 0.000 0.298 53 F C 2.007 177.704 175.800 -0.172 0.000 1.113 53 F CA 1.434 59.350 58.000 -0.141 0.000 1.214 53 F CB -0.428 38.471 39.000 -0.168 0.000 0.978 53 F HN -0.057 nan 8.300 nan 0.000 0.474 54 L N -0.621 120.378 121.223 -0.374 0.000 2.043 54 L HA -0.300 4.039 4.340 -0.001 0.000 0.212 54 L C 2.795 179.554 176.870 -0.186 0.000 1.075 54 L CA 1.822 56.433 54.840 -0.382 0.000 0.752 54 L CB -1.087 40.767 42.059 -0.342 0.000 0.891 54 L HN 0.321 nan 8.230 nan 0.000 0.432 55 S N -0.418 115.270 115.700 -0.019 0.000 2.359 55 S HA -0.283 4.186 4.470 -0.001 0.000 0.224 55 S C 1.910 176.483 174.600 -0.045 0.000 1.035 55 S CA 1.761 59.997 58.200 0.060 0.000 1.018 55 S CB -0.127 63.165 63.200 0.154 0.000 0.876 55 S HN 0.464 nan 8.310 nan 0.000 0.448 56 Q N 0.059 119.798 119.800 -0.102 0.000 2.135 56 Q HA -0.010 4.329 4.340 -0.001 0.000 0.204 56 Q C 1.671 177.558 176.000 -0.188 0.000 0.981 56 Q CA 1.142 56.873 55.803 -0.119 0.000 0.856 56 Q CB -0.052 28.627 28.738 -0.100 0.000 0.902 56 Q HN 0.327 nan 8.270 nan 0.000 0.425 57 K N 0.262 120.462 120.400 -0.335 0.000 2.476 57 K HA 0.110 4.429 4.320 -0.001 0.000 0.196 57 K C -0.012 176.486 176.600 -0.171 0.000 1.025 57 K CA 0.036 56.131 56.287 -0.320 0.000 1.138 57 K CB 0.385 32.546 32.500 -0.565 0.000 0.860 57 K HN 0.127 nan 8.250 nan 0.000 0.515 58 R N 0.123 120.561 120.500 -0.103 0.000 3.863 58 R HA -0.163 4.176 4.340 -0.001 0.000 0.313 58 R C -0.461 175.846 176.300 0.012 0.000 1.202 58 R CA 0.568 56.658 56.100 -0.017 0.000 0.852 58 R CB -1.780 28.514 30.300 -0.010 0.000 1.292 58 R HN 0.179 nan 8.270 nan 0.000 0.519 59 I N 1.206 121.746 120.570 -0.050 0.000 2.354 59 I HA 0.352 4.521 4.170 -0.001 0.000 0.292 59 I C -2.001 174.062 176.117 -0.090 0.000 0.989 59 I CA -2.461 58.803 61.300 -0.060 0.000 1.188 59 I CB 1.626 39.568 38.000 -0.097 0.000 1.342 59 I HN -0.205 nan 8.210 nan 0.000 0.457 60 P HA 0.386 nan 4.420 nan 0.000 0.279 60 P C -0.927 176.102 177.300 -0.452 0.000 1.252 60 P CA -0.463 62.412 63.100 -0.374 0.000 0.811 60 P CB 1.618 32.922 31.700 -0.660 0.000 1.035 61 I N 1.450 121.738 120.570 -0.471 0.000 2.447 61 I HA 0.318 4.488 4.170 -0.001 0.000 0.287 61 I C -0.751 174.912 176.117 -0.757 0.000 1.023 61 I CA -0.770 60.191 61.300 -0.565 0.000 1.083 61 I CB 0.930 38.702 38.000 -0.380 0.000 1.245 61 I HN 0.283 nan 8.210 nan 0.000 0.434 62 H N 7.530 126.296 119.070 -0.508 0.000 2.552 62 H HA 0.341 4.896 4.556 -0.001 0.000 0.311 62 H C -1.205 173.711 175.328 -0.687 0.000 1.071 62 H CA -0.170 55.599 56.048 -0.464 0.000 1.307 62 H CB 0.924 30.521 29.762 -0.275 0.000 1.416 62 H HN 0.391 nan 8.280 nan 0.000 0.464 63 F N 3.146 122.854 119.950 -0.402 0.000 2.421 63 F HA 0.373 4.899 4.527 -0.001 0.000 0.337 63 F C -0.137 175.227 175.800 -0.726 0.000 1.105 63 F CA -0.552 57.192 58.000 -0.426 0.000 1.049 63 F CB 0.931 39.750 39.000 -0.301 0.000 1.139 63 F HN 0.316 nan 8.300 nan 0.000 0.479 64 F N 1.685 121.567 119.950 -0.114 0.000 2.565 64 F HA 0.367 4.893 4.527 -0.001 0.000 0.313 64 F C 0.094 175.914 175.800 0.032 0.000 1.091 64 F CA -1.283 56.671 58.000 -0.078 0.000 0.915 64 F CB 1.358 40.190 39.000 -0.281 0.000 1.208 64 F HN 0.462 nan 8.300 nan 0.000 0.453 65 N N 1.006 119.874 118.700 0.280 0.000 2.366 65 N HA 0.367 5.107 4.740 -0.001 0.000 0.277 65 N C 1.285 176.971 175.510 0.293 0.000 1.275 65 N CA 0.097 53.282 53.050 0.224 0.000 0.964 65 N CB 0.026 38.612 38.487 0.166 0.000 1.167 65 N HN 0.693 nan 8.380 nan 0.000 0.568 66 R N 0.175 120.808 120.500 0.222 0.000 2.136 66 R HA -0.178 4.161 4.340 -0.001 0.000 0.242 66 R C 1.625 178.062 176.300 0.230 0.000 1.131 66 R CA 2.317 58.543 56.100 0.211 0.000 0.937 66 R CB -2.006 28.382 30.300 0.147 0.000 0.863 66 R HN 0.916 nan 8.270 nan 0.000 0.435 67 E N -0.222 120.108 120.200 0.216 0.000 2.416 67 E HA 0.196 4.545 4.350 -0.001 0.000 0.189 67 E C 1.094 177.834 176.600 0.232 0.000 1.091 67 E CA 0.429 56.942 56.400 0.189 0.000 0.889 67 E CB -0.147 29.640 29.700 0.145 0.000 1.015 67 E HN 0.907 nan 8.360 nan 0.000 0.479 68 G N 0.959 109.970 108.800 0.350 0.000 2.179 68 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.260 68 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.260 68 G C -0.202 175.020 174.900 0.538 0.000 0.977 68 G CA 0.106 45.472 45.100 0.445 0.000 0.641 68 G HN 0.351 nan 8.290 nan 0.000 0.533 69 Y N 0.381 120.884 120.300 0.338 0.000 2.346 69 Y HA 0.516 5.065 4.550 -0.002 0.000 0.330 69 Y C 0.534 176.638 175.900 0.340 0.000 1.178 69 Y CA -2.161 56.129 58.100 0.316 0.000 1.331 69 Y CB 0.308 38.880 38.460 0.186 0.000 1.253 69 Y HN 0.237 nan 8.280 nan 0.000 0.529 70 Y N 5.311 125.798 120.300 0.312 0.000 2.402 70 Y HA 0.314 4.863 4.550 -0.001 0.000 0.333 70 Y C 0.759 176.426 175.900 -0.389 0.000 1.076 70 Y CA -0.435 57.531 58.100 -0.222 0.000 1.299 70 Y CB 0.718 38.904 38.460 -0.457 0.000 1.197 70 Y HN 0.394 nan 8.280 nan 0.000 0.517 71 V N 2.965 122.425 119.914 -0.757 0.000 3.085 71 V HA 0.696 4.816 4.120 -0.001 0.000 0.245 71 V C 0.714 176.291 176.094 -0.861 0.000 1.114 71 V CA 0.852 62.759 62.300 -0.655 0.000 1.108 71 V CB -0.363 31.242 31.823 -0.363 0.000 0.798 71 V HN 1.117 nan 8.190 nan 0.000 0.471 72 G N -1.048 107.039 108.800 -1.188 0.000 2.321 72 G HA2 0.448 4.407 3.960 -0.001 0.000 0.298 72 G HA3 0.448 4.407 3.960 -0.001 0.000 0.298 72 G C -1.161 173.537 174.900 -0.337 0.000 1.385 72 G CA 0.015 44.601 45.100 -0.857 0.000 0.856 72 G HN 0.182 nan 8.290 nan 0.000 0.584 73 T N 0.368 114.885 114.554 -0.061 0.000 2.863 73 T HA 0.543 4.893 4.350 -0.001 0.000 0.285 73 T C -1.096 173.541 174.700 -0.105 0.000 1.009 73 T CA -0.260 61.795 62.100 -0.074 0.000 0.989 73 T CB 1.581 70.264 68.868 -0.309 0.000 1.004 73 T HN 0.663 nan 8.240 nan 0.000 0.455 74 F N 4.054 123.903 119.950 -0.167 0.000 2.413 74 F HA 0.475 5.001 4.527 -0.001 0.000 0.359 74 F C -1.188 174.410 175.800 -0.338 0.000 1.122 74 F CA -0.912 57.017 58.000 -0.118 0.000 1.160 74 F CB 0.043 39.065 39.000 0.035 0.000 1.146 74 F HN 0.493 nan 8.300 nan 0.000 0.514 75 Y N 7.153 126.969 120.300 -0.808 0.000 2.335 75 Y HA 0.409 4.958 4.550 -0.001 0.000 0.339 75 Y C -1.922 173.408 175.900 -0.950 0.000 0.987 75 Y CA -2.491 55.158 58.100 -0.753 0.000 1.140 75 Y CB 0.512 38.681 38.460 -0.486 0.000 1.173 75 Y HN 0.543 nan 8.280 nan 0.000 0.486 76 P HA 0.084 nan 4.420 nan 0.000 0.271 76 P C 0.835 178.141 177.300 0.011 0.000 1.233 76 P CA -0.372 62.618 63.100 -0.183 0.000 0.789 76 P CB 0.859 32.580 31.700 0.034 0.000 0.951 77 R N 0.628 121.132 120.500 0.008 0.000 2.117 77 R HA -0.121 4.218 4.340 -0.001 0.000 0.243 77 R C 0.022 176.336 176.300 0.023 0.000 1.143 77 R CA 1.554 57.664 56.100 0.017 0.000 0.968 77 R CB 0.174 30.477 30.300 0.004 0.000 0.863 77 R HN 0.573 nan 8.270 nan 0.000 0.444 78 E N -0.849 119.367 120.200 0.026 0.000 2.263 78 E HA 0.204 4.553 4.350 -0.001 0.000 0.268 78 E C -1.646 174.967 176.600 0.022 0.000 0.884 78 E CA -0.713 55.648 56.400 -0.065 0.000 0.766 78 E CB 1.795 31.446 29.700 -0.082 0.000 1.196 78 E HN 0.165 nan 8.360 nan 0.000 0.416 79 Y N -0.264 120.026 120.300 -0.016 0.000 2.602 79 Y HA 0.558 5.108 4.550 -0.001 0.000 0.342 79 Y C -0.236 175.663 175.900 -0.001 0.000 1.029 79 Y CA -1.572 56.522 58.100 -0.010 0.000 1.080 79 Y CB 0.655 39.125 38.460 0.016 0.000 1.284 79 Y HN 0.273 nan 8.280 nan 0.000 0.485 80 L N 2.456 123.788 121.223 0.181 0.000 2.485 80 L HA -0.002 4.337 4.340 -0.001 0.000 0.275 80 L C 0.601 177.559 176.870 0.145 0.000 1.207 80 L CA -0.061 54.842 54.840 0.105 0.000 0.855 80 L CB 0.077 42.191 42.059 0.090 0.000 1.114 80 L HN 0.728 nan 8.230 nan 0.000 0.485 81 N N 1.822 120.558 118.700 0.060 0.000 2.068 81 N HA -0.141 4.598 4.740 -0.001 0.000 0.290 81 N C 1.140 176.721 175.510 0.118 0.000 1.372 81 N CA 0.570 53.658 53.050 0.062 0.000 0.863 81 N CB 0.613 39.115 38.487 0.025 0.000 1.174 81 N HN 0.702 nan 8.380 nan 0.000 0.494 82 S N 2.424 118.248 115.700 0.206 0.000 2.522 82 S HA 0.020 4.489 4.470 -0.001 0.000 0.227 82 S C 1.345 175.941 174.600 -0.007 0.000 0.986 82 S CA 0.561 58.882 58.200 0.203 0.000 0.929 82 S CB -0.294 63.098 63.200 0.319 0.000 0.769 82 S HN 0.838 nan 8.310 nan 0.000 0.529 83 G N 0.974 109.753 108.800 -0.036 0.000 2.249 83 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.273 83 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.273 83 G C -0.230 174.575 174.900 -0.158 0.000 1.036 83 G CA 0.169 45.147 45.100 -0.204 0.000 0.824 83 G HN 0.607 nan 8.290 nan 0.000 0.504 84 F N 0.122 120.025 119.950 -0.078 0.000 2.529 84 F HA 0.466 4.992 4.527 -0.001 0.000 0.365 84 F C 1.283 177.108 175.800 0.043 0.000 1.102 84 F CA -0.842 57.186 58.000 0.047 0.000 1.271 84 F CB 0.568 39.630 39.000 0.103 0.000 1.120 84 F HN -0.015 nan 8.300 nan 0.000 0.579 85 L N 7.175 128.237 121.223 -0.268 0.000 2.607 85 L HA 0.051 4.391 4.340 -0.001 0.000 0.228 85 L C 1.979 178.615 176.870 -0.389 0.000 1.123 85 L CA -0.181 54.511 54.840 -0.248 0.000 0.890 85 L CB -0.309 41.706 42.059 -0.073 0.000 1.103 85 L HN 0.673 nan 8.230 nan 0.000 0.468 86 I N 0.684 120.746 120.570 -0.847 0.000 2.113 86 I HA -0.381 3.789 4.170 -0.001 0.000 0.242 86 I C 2.237 178.209 176.117 -0.243 0.000 1.057 86 I CA 2.022 62.976 61.300 -0.577 0.000 1.314 86 I CB -0.028 37.551 38.000 -0.701 0.000 1.022 86 I HN 0.184 nan 8.210 nan 0.000 0.408 87 L N -0.137 120.973 121.223 -0.188 0.000 2.046 87 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 87 L C 2.507 179.368 176.870 -0.016 0.000 1.077 87 L CA 1.315 56.113 54.840 -0.071 0.000 0.747 87 L CB -0.921 41.112 42.059 -0.045 0.000 0.896 87 L HN 0.210 nan 8.230 nan 0.000 0.432 88 K N 0.030 120.420 120.400 -0.017 0.000 2.217 88 K HA -0.137 4.182 4.320 -0.001 0.000 0.202 88 K C 2.056 178.765 176.600 0.181 0.000 1.051 88 K CA 1.051 57.387 56.287 0.081 0.000 0.952 88 K CB -0.084 32.426 32.500 0.017 0.000 0.736 88 K HN 0.477 nan 8.250 nan 0.000 0.453 89 Q N 0.119 119.978 119.800 0.099 0.000 2.083 89 Q HA -0.045 4.294 4.340 -0.001 0.000 0.198 89 Q C 2.135 178.299 176.000 0.272 0.000 0.969 89 Q CA 1.314 57.257 55.803 0.233 0.000 0.838 89 Q CB -0.109 28.699 28.738 0.117 0.000 0.900 89 Q HN 0.296 nan 8.270 nan 0.000 0.436 90 A N 1.195 124.085 122.820 0.118 0.000 1.930 90 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 90 A C 1.922 179.601 177.584 0.159 0.000 1.175 90 A CA 1.554 53.653 52.037 0.103 0.000 0.627 90 A CB -0.502 18.508 19.000 0.017 0.000 0.815 90 A HN 0.441 nan 8.150 nan 0.000 0.443 91 E N -0.847 119.429 120.200 0.127 0.000 2.077 91 E HA -0.263 4.087 4.350 -0.001 0.000 0.193 91 E C 1.501 178.123 176.600 0.036 0.000 0.989 91 E CA 1.385 57.820 56.400 0.057 0.000 0.800 91 E CB -0.205 29.505 29.700 0.016 0.000 0.746 91 E HN 0.784 nan 8.360 nan 0.000 0.452 92 H N -1.855 117.302 119.070 0.145 0.000 2.555 92 H HA 0.012 4.567 4.556 -0.001 0.000 0.269 92 H C 0.870 176.411 175.328 0.356 0.000 0.988 92 H CA 1.055 57.206 56.048 0.172 0.000 1.178 92 H CB 0.174 29.986 29.762 0.085 0.000 1.373 92 H HN 0.281 nan 8.280 nan 0.000 0.588 93 Y N 0.543 121.047 120.300 0.339 0.000 2.353 93 Y HA 0.009 4.558 4.550 -0.002 0.000 0.294 93 Y C 2.140 178.106 175.900 0.110 0.000 1.135 93 Y CA 0.629 58.875 58.100 0.244 0.000 1.176 93 Y CB 0.148 38.646 38.460 0.063 0.000 1.124 93 Y HN 0.193 nan 8.280 nan 0.000 0.537 94 I N -0.653 120.052 120.570 0.226 0.000 2.830 94 I HA -0.094 4.076 4.170 -0.001 0.000 0.263 94 I C 0.266 176.387 176.117 0.005 0.000 1.230 94 I CA 1.065 62.433 61.300 0.114 0.000 1.480 94 I CB -0.672 37.400 38.000 0.119 0.000 1.095 94 I HN 0.213 nan 8.210 nan 0.000 0.455 95 N N 2.780 121.473 118.700 -0.011 0.000 2.414 95 N HA 0.027 4.767 4.740 -0.001 0.000 0.256 95 N C 0.665 176.142 175.510 -0.056 0.000 1.029 95 N CA 0.062 53.086 53.050 -0.044 0.000 0.948 95 N CB 1.420 39.861 38.487 -0.076 0.000 1.102 95 N HN 0.355 nan 8.380 nan 0.000 0.496 96 Q N 2.751 122.516 119.800 -0.059 0.000 2.079 96 Q HA -0.158 4.181 4.340 -0.001 0.000 0.200 96 Q C 0.654 176.630 176.000 -0.039 0.000 0.974 96 Q CA 1.512 57.275 55.803 -0.066 0.000 0.840 96 Q CB 0.254 28.958 28.738 -0.057 0.000 0.898 96 Q HN 0.658 nan 8.270 nan 0.000 0.430 97 E N 0.630 120.812 120.200 -0.029 0.000 2.049 97 E HA -0.211 4.139 4.350 -0.001 0.000 0.198 97 E C 1.952 178.555 176.600 0.005 0.000 1.007 97 E CA 1.781 58.173 56.400 -0.014 0.000 0.809 97 E CB 0.081 29.771 29.700 -0.016 0.000 0.749 97 E HN 0.212 nan 8.360 nan 0.000 0.450 98 K N -0.201 120.195 120.400 -0.008 0.000 2.097 98 K HA -0.136 4.183 4.320 -0.001 0.000 0.206 98 K C 2.300 178.956 176.600 0.093 0.000 1.049 98 K CA 1.095 57.404 56.287 0.038 0.000 0.933 98 K CB -0.100 32.341 32.500 -0.098 0.000 0.717 98 K HN -0.002 nan 8.250 nan 0.000 0.442 99 R N 0.556 121.088 120.500 0.054 0.000 2.090 99 R HA -0.088 4.251 4.340 -0.001 0.000 0.228 99 R C 2.258 178.589 176.300 0.051 0.000 1.110 99 R CA 1.193 57.345 56.100 0.087 0.000 0.973 99 R CB -0.082 30.209 30.300 -0.015 0.000 0.869 99 R HN 0.072 nan 8.270 nan 0.000 0.440 100 M N 0.562 120.171 119.600 0.014 0.000 2.213 100 M HA -0.095 4.384 4.480 -0.001 0.000 0.263 100 M C 1.650 177.953 176.300 0.005 0.000 1.062 100 M CA 1.378 56.678 55.300 0.000 0.000 1.105 100 M CB -0.250 32.343 32.600 -0.012 0.000 1.385 100 M HN 0.182 nan 8.290 nan 0.000 0.417 101 L N -0.285 120.959 121.223 0.035 0.000 2.027 101 L HA -0.124 4.215 4.340 -0.001 0.000 0.206 101 L C 2.239 179.129 176.870 0.033 0.000 1.074 101 L CA 1.707 56.578 54.840 0.052 0.000 0.745 101 L CB -0.593 41.548 42.059 0.136 0.000 0.898 101 L HN 0.332 nan 8.230 nan 0.000 0.433 102 I N -1.146 119.446 120.570 0.036 0.000 2.179 102 I HA -0.323 3.847 4.170 -0.001 0.000 0.242 102 I C 2.569 178.674 176.117 -0.020 0.000 1.088 102 I CA 1.209 62.513 61.300 0.006 0.000 1.357 102 I CB -0.600 37.262 38.000 -0.230 0.000 1.051 102 I HN 0.266 nan 8.210 nan 0.000 0.409 103 A N 0.757 123.584 122.820 0.012 0.000 1.902 103 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 103 A C 2.422 179.946 177.584 -0.099 0.000 1.181 103 A CA 1.494 53.527 52.037 -0.007 0.000 0.623 103 A CB -0.606 18.403 19.000 0.015 0.000 0.818 103 A HN 0.294 nan 8.150 nan 0.000 0.443 104 R N -0.882 119.554 120.500 -0.107 0.000 2.080 104 R HA -0.201 4.138 4.340 -0.001 0.000 0.236 104 R C 2.297 178.462 176.300 -0.224 0.000 1.137 104 R CA 1.755 57.762 56.100 -0.154 0.000 0.943 104 R CB -0.338 29.894 30.300 -0.113 0.000 0.846 104 R HN 0.651 nan 8.270 nan 0.000 0.431 105 E N 0.907 120.949 120.200 -0.262 0.000 2.097 105 E HA -0.188 4.161 4.350 -0.001 0.000 0.196 105 E C 1.780 178.171 176.600 -0.349 0.000 1.000 105 E CA 1.331 57.487 56.400 -0.407 0.000 0.804 105 E CB -0.124 29.110 29.700 -0.776 0.000 0.740 105 E HN 0.203 nan 8.360 nan 0.000 0.454 106 I N -0.059 120.355 120.570 -0.260 0.000 2.252 106 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 106 I C 2.280 178.239 176.117 -0.264 0.000 1.102 106 I CA 0.795 61.973 61.300 -0.203 0.000 1.385 106 I CB -0.880 37.066 38.000 -0.089 0.000 1.064 106 I HN 0.103 nan 8.210 nan 0.000 0.414 107 V N 0.031 119.746 119.914 -0.331 0.000 2.358 107 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 107 V C 2.690 178.379 176.094 -0.674 0.000 1.047 107 V CA 1.842 63.802 62.300 -0.567 0.000 1.035 107 V CB -0.538 30.925 31.823 -0.601 0.000 0.658 107 V HN 0.371 nan 8.190 nan 0.000 0.452 108 S N -0.461 114.980 115.700 -0.432 0.000 2.365 108 S HA -0.226 4.243 4.470 -0.001 0.000 0.221 108 S C 2.233 176.713 174.600 -0.201 0.000 1.037 108 S CA 1.611 59.642 58.200 -0.281 0.000 1.060 108 S CB -0.228 62.838 63.200 -0.223 0.000 0.974 108 S HN 0.460 nan 8.310 nan 0.000 0.427 109 R N 0.744 121.107 120.500 -0.227 0.000 2.083 109 R HA -0.011 4.328 4.340 -0.001 0.000 0.237 109 R C 2.671 178.866 176.300 -0.175 0.000 1.137 109 R CA 1.428 57.410 56.100 -0.196 0.000 0.951 109 R CB -1.292 28.863 30.300 -0.241 0.000 0.851 109 R HN 0.358 nan 8.270 nan 0.000 0.434 110 S N 0.655 116.232 115.700 -0.205 0.000 2.374 110 S HA -0.131 4.339 4.470 -0.001 0.000 0.227 110 S C 1.690 176.298 174.600 0.012 0.000 1.037 110 S CA 1.248 59.356 58.200 -0.152 0.000 1.024 110 S CB -0.241 62.858 63.200 -0.168 0.000 0.861 110 S HN 0.167 nan 8.310 nan 0.000 0.456 111 F N 1.412 121.260 119.950 -0.170 0.000 2.206 111 F HA 0.030 4.556 4.527 -0.002 0.000 0.298 111 F C 2.553 178.283 175.800 -0.116 0.000 1.090 111 F CA 0.748 58.662 58.000 -0.142 0.000 1.323 111 F CB -1.280 37.667 39.000 -0.087 0.000 1.028 111 F HN 0.178 nan 8.300 nan 0.000 0.492 112 Q N 0.803 120.657 119.800 0.091 0.000 2.167 112 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 112 Q C 1.605 177.603 176.000 -0.003 0.000 0.970 112 Q CA 1.528 57.346 55.803 0.025 0.000 0.855 112 Q CB -0.452 28.279 28.738 -0.012 0.000 0.911 112 Q HN 0.182 nan 8.270 nan 0.000 0.438 113 N N -1.118 117.553 118.700 -0.049 0.000 2.409 113 N HA 0.010 4.750 4.740 -0.001 0.000 0.179 113 N C 1.301 176.781 175.510 -0.049 0.000 1.032 113 N CA 0.795 53.811 53.050 -0.057 0.000 0.898 113 N CB -0.049 38.354 38.487 -0.140 0.000 0.971 113 N HN 0.341 nan 8.380 nan 0.000 0.441 114 M N -0.457 119.056 119.600 -0.145 0.000 2.160 114 M HA -0.031 4.449 4.480 -0.001 0.000 0.264 114 M C 1.899 178.261 176.300 0.102 0.000 1.073 114 M CA 0.839 55.989 55.300 -0.249 0.000 1.142 114 M CB -0.039 32.251 32.600 -0.516 0.000 1.358 114 M HN -0.124 nan 8.290 nan 0.000 0.422 115 V N 0.703 120.652 119.914 0.059 0.000 2.287 115 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 115 V C 1.754 177.917 176.094 0.115 0.000 1.053 115 V CA 1.971 64.323 62.300 0.087 0.000 1.027 115 V CB -0.703 31.148 31.823 0.047 0.000 0.646 115 V HN 0.421 nan 8.190 nan 0.000 0.447 116 D N -0.794 119.668 120.400 0.103 0.000 2.144 116 D HA -0.171 4.469 4.640 -0.001 0.000 0.199 116 D C 1.882 178.265 176.300 0.137 0.000 0.984 116 D CA 1.190 55.245 54.000 0.092 0.000 0.834 116 D CB -0.282 40.558 40.800 0.067 0.000 0.955 116 D HN 0.465 nan 8.370 nan 0.000 0.465 117 F N 1.364 121.357 119.950 0.071 0.000 2.102 117 F HA -0.137 4.390 4.527 -0.001 0.000 0.298 117 F C 2.165 178.030 175.800 0.107 0.000 1.105 117 F CA 1.203 59.272 58.000 0.115 0.000 1.239 117 F CB -0.195 38.933 39.000 0.213 0.000 0.991 117 F HN -0.132 nan 8.300 nan 0.000 0.474 118 L N -0.399 121.009 121.223 0.308 0.000 2.093 118 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 118 L C 2.455 179.343 176.870 0.031 0.000 1.085 118 L CA 1.181 56.114 54.840 0.154 0.000 0.755 118 L CB -0.892 41.285 42.059 0.197 0.000 0.904 118 L HN -0.122 nan 8.230 nan 0.000 0.435 119 K N 0.140 120.562 120.400 0.038 0.000 2.103 119 K HA -0.100 4.219 4.320 -0.001 0.000 0.204 119 K C 2.614 179.194 176.600 -0.033 0.000 1.052 119 K CA 1.378 57.668 56.287 0.006 0.000 0.945 119 K CB -0.760 31.751 32.500 0.018 0.000 0.722 119 K HN 0.555 nan 8.250 nan 0.000 0.443 120 K N 1.103 121.465 120.400 -0.064 0.000 2.147 120 K HA -0.030 4.289 4.320 -0.001 0.000 0.205 120 K C 2.035 178.561 176.600 -0.123 0.000 1.049 120 K CA 1.659 57.889 56.287 -0.096 0.000 0.936 120 K CB -0.479 31.945 32.500 -0.128 0.000 0.722 120 K HN 0.374 nan 8.250 nan 0.000 0.446 121 R N -0.265 120.140 120.500 -0.159 0.000 2.466 121 R HA 0.094 4.433 4.340 -0.001 0.000 0.279 121 R C -0.256 175.999 176.300 -0.076 0.000 0.976 121 R CA -0.159 55.851 56.100 -0.150 0.000 1.081 121 R CB 0.470 30.621 30.300 -0.247 0.000 1.215 121 R HN 0.254 nan 8.270 nan 0.000 0.546 122 K N -1.027 119.342 120.400 -0.051 0.000 3.274 122 K HA -0.141 4.179 4.320 -0.001 0.000 0.300 122 K C -0.416 176.177 176.600 -0.012 0.000 1.230 122 K CA 0.658 56.929 56.287 -0.027 0.000 0.884 122 K CB -2.368 30.116 32.500 -0.027 0.000 1.242 122 K HN 0.077 nan 8.250 nan 0.000 0.467 123 V N 1.517 121.428 119.914 -0.005 0.000 2.532 123 V HA 0.277 4.397 4.120 -0.001 0.000 0.295 123 V C 1.047 177.156 176.094 0.026 0.000 1.041 123 V CA -0.783 61.525 62.300 0.014 0.000 0.926 123 V CB 1.624 33.462 31.823 0.025 0.000 0.992 123 V HN 0.123 nan 8.190 nan 0.000 0.457 124 R N 2.743 123.258 120.500 0.026 0.000 2.401 124 R HA 0.441 4.780 4.340 -0.001 0.000 0.299 124 R C 0.620 176.944 176.300 0.039 0.000 1.064 124 R CA 0.243 56.359 56.100 0.027 0.000 1.000 124 R CB 0.509 30.822 30.300 0.022 0.000 0.973 124 R HN 0.860 nan 8.270 nan 0.000 0.438 125 A N 2.560 125.403 122.820 0.040 0.000 2.343 125 A HA -0.019 4.300 4.320 -0.001 0.000 0.223 125 A C 0.844 178.447 177.584 0.032 0.000 1.214 125 A CA -0.105 51.961 52.037 0.049 0.000 0.900 125 A CB 0.175 19.210 19.000 0.058 0.000 0.942 125 A HN 0.784 nan 8.150 nan 0.000 0.507 126 D N 0.850 121.264 120.400 0.024 0.000 2.384 126 D HA -0.141 4.498 4.640 -0.001 0.000 0.222 126 D C 1.624 177.933 176.300 0.014 0.000 0.976 126 D CA 1.239 55.247 54.000 0.015 0.000 0.915 126 D CB -0.606 40.200 40.800 0.010 0.000 0.896 126 D HN 0.448 nan 8.370 nan 0.000 0.523 127 S N -0.263 115.453 115.700 0.026 0.000 2.527 127 S HA 0.030 4.499 4.470 -0.001 0.000 0.222 127 S C 1.579 176.220 174.600 0.068 0.000 0.985 127 S CA -0.158 58.065 58.200 0.038 0.000 0.921 127 S CB -0.498 62.733 63.200 0.050 0.000 0.772 127 S HN 0.316 nan 8.310 nan 0.000 0.529 128 L N 1.143 122.394 121.223 0.047 0.000 2.592 128 L HA 0.155 4.495 4.340 -0.001 0.000 0.227 128 L C 2.215 179.077 176.870 -0.013 0.000 1.127 128 L CA 0.288 55.147 54.840 0.032 0.000 0.884 128 L CB -0.486 41.521 42.059 -0.087 0.000 1.065 128 L HN 0.305 nan 8.230 nan 0.000 0.457 129 T N 0.396 114.945 114.554 -0.008 0.000 2.746 129 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 129 T C 1.964 176.646 174.700 -0.029 0.000 1.039 129 T CA 1.573 63.665 62.100 -0.013 0.000 1.142 129 T CB -0.095 68.767 68.868 -0.010 0.000 0.866 129 T HN 0.480 nan 8.240 nan 0.000 0.444 130 R N 0.221 120.669 120.500 -0.087 0.000 2.103 130 R HA -0.164 4.176 4.340 -0.001 0.000 0.242 130 R C 2.036 178.212 176.300 -0.205 0.000 1.142 130 R CA 1.817 57.805 56.100 -0.187 0.000 0.960 130 R CB -1.025 29.080 30.300 -0.324 0.000 0.858 130 R HN 0.385 nan 8.270 nan 0.000 0.439 131 Y N 1.496 121.754 120.300 -0.071 0.000 2.200 131 Y HA -0.112 4.438 4.550 -0.001 0.000 0.290 131 Y C 2.583 178.566 175.900 0.138 0.000 1.137 131 Y CA 1.479 59.554 58.100 -0.042 0.000 1.163 131 Y CB -0.334 37.982 38.460 -0.241 0.000 0.988 131 Y HN 0.029 nan 8.280 nan 0.000 0.518 132 K N 1.246 121.783 120.400 0.229 0.000 2.074 132 K HA -0.244 4.075 4.320 -0.001 0.000 0.209 132 K C 1.992 178.712 176.600 0.201 0.000 1.048 132 K CA 1.812 58.320 56.287 0.369 0.000 0.926 132 K CB -0.217 32.427 32.500 0.240 0.000 0.713 132 K HN 0.021 nan 8.250 nan 0.000 0.444 133 K N 0.770 121.230 120.400 0.100 0.000 2.097 133 K HA -0.038 4.282 4.320 -0.001 0.000 0.205 133 K C 1.683 178.313 176.600 0.050 0.000 1.050 133 K CA 1.464 57.781 56.287 0.050 0.000 0.938 133 K CB -0.031 32.472 32.500 0.006 0.000 0.718 133 K HN 0.034 nan 8.250 nan 0.000 0.442 134 K N 0.145 120.583 120.400 0.063 0.000 2.097 134 K HA 0.006 4.325 4.320 -0.001 0.000 0.205 134 K C 2.036 178.684 176.600 0.080 0.000 1.050 134 K CA 1.262 57.586 56.287 0.061 0.000 0.938 134 K CB -0.429 32.109 32.500 0.064 0.000 0.718 134 K HN 0.250 nan 8.250 nan 0.000 0.442 135 A N 1.453 124.350 122.820 0.129 0.000 2.121 135 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 135 A C 2.301 179.895 177.584 0.017 0.000 1.154 135 A CA 2.039 54.114 52.037 0.063 0.000 0.679 135 A CB -0.505 18.518 19.000 0.037 0.000 0.795 135 A HN 0.470 nan 8.150 nan 0.000 0.458 136 E N 0.619 120.839 120.200 0.034 0.000 2.028 136 E HA -0.181 4.168 4.350 -0.001 0.000 0.190 136 E C 1.689 178.293 176.600 0.006 0.000 0.984 136 E CA 1.350 57.757 56.400 0.012 0.000 0.800 136 E CB -0.752 28.959 29.700 0.018 0.000 0.758 136 E HN 0.852 nan 8.360 nan 0.000 0.448 137 E N 0.216 120.423 120.200 0.011 0.000 2.274 137 E HA 0.251 4.600 4.350 -0.001 0.000 0.194 137 E C 1.198 177.801 176.600 0.004 0.000 0.996 137 E CA 0.210 56.614 56.400 0.006 0.000 0.840 137 E CB 0.002 29.706 29.700 0.006 0.000 0.772 137 E HN 0.515 nan 8.360 nan 0.000 0.491 138 A N 1.557 124.381 122.820 0.007 0.000 2.548 138 A HA 0.052 4.372 4.320 -0.001 0.000 0.247 138 A C 1.192 178.774 177.584 -0.004 0.000 1.067 138 A CA 0.475 52.515 52.037 0.005 0.000 0.757 138 A CB 0.126 19.131 19.000 0.008 0.000 0.996 138 A HN 0.237 nan 8.150 nan 0.000 0.504 139 S N 1.428 117.126 115.700 -0.004 0.000 2.512 139 S HA 0.076 4.546 4.470 -0.001 0.000 0.216 139 S C 0.407 175.000 174.600 -0.011 0.000 1.006 139 S CA 0.185 58.380 58.200 -0.007 0.000 0.915 139 S CB -0.210 62.987 63.200 -0.005 0.000 0.824 139 S HN 0.974 nan 8.310 nan 0.000 0.497 140 N N 0.140 118.833 118.700 -0.011 0.000 2.380 140 N HA 0.340 5.079 4.740 -0.001 0.000 0.290 140 N C 0.380 175.878 175.510 -0.020 0.000 1.236 140 N CA -0.848 52.191 53.050 -0.017 0.000 0.780 140 N CB 1.292 39.771 38.487 -0.014 0.000 1.438 140 N HN -0.117 nan 8.380 nan 0.000 0.491 141 V N 0.570 120.467 119.914 -0.029 0.000 3.041 141 V HA -0.101 4.018 4.120 -0.001 0.000 0.260 141 V C 2.082 178.162 176.094 -0.023 0.000 1.105 141 V CA 1.876 64.158 62.300 -0.030 0.000 1.125 141 V CB -1.022 30.777 31.823 -0.040 0.000 0.730 141 V HN 0.854 nan 8.190 nan 0.000 0.479 142 S N -0.507 115.186 115.700 -0.013 0.000 2.446 142 S HA -0.062 4.408 4.470 -0.001 0.000 0.225 142 S C 1.685 176.285 174.600 0.000 0.000 1.016 142 S CA 0.637 58.834 58.200 -0.003 0.000 0.943 142 S CB -0.178 63.026 63.200 0.008 0.000 0.786 142 S HN 0.643 nan 8.310 nan 0.000 0.508 143 E N 0.840 121.042 120.200 0.003 0.000 2.077 143 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 143 E C 1.833 178.441 176.600 0.014 0.000 0.989 143 E CA 1.027 57.435 56.400 0.014 0.000 0.800 143 E CB -0.254 29.454 29.700 0.014 0.000 0.746 143 E HN 0.309 nan 8.360 nan 0.000 0.452 144 L N 0.420 121.638 121.223 -0.007 0.000 2.083 144 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 144 L C 2.220 179.067 176.870 -0.038 0.000 1.083 144 L CA 1.472 56.297 54.840 -0.025 0.000 0.752 144 L CB -0.292 41.735 42.059 -0.054 0.000 0.899 144 L HN 0.192 nan 8.230 nan 0.000 0.433 145 M N -1.128 118.442 119.600 -0.051 0.000 2.319 145 M HA 0.074 4.553 4.480 -0.001 0.000 0.265 145 M C 1.945 178.230 176.300 -0.024 0.000 1.068 145 M CA 1.492 56.744 55.300 -0.081 0.000 1.118 145 M CB -0.917 31.612 32.600 -0.118 0.000 1.395 145 M HN 0.150 nan 8.290 nan 0.000 0.435 146 G N 0.114 108.920 108.800 0.010 0.000 2.394 146 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.214 146 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.214 146 G C 1.526 176.469 174.900 0.072 0.000 1.176 146 G CA 0.976 46.100 45.100 0.040 0.000 0.786 146 G HN 0.519 nan 8.290 nan 0.000 0.533 147 I N 0.136 120.767 120.570 0.102 0.000 2.286 147 I HA -0.082 4.087 4.170 -0.001 0.000 0.245 147 I C 2.710 178.952 176.117 0.208 0.000 1.104 147 I CA 0.856 62.276 61.300 0.200 0.000 1.397 147 I CB -0.157 37.982 38.000 0.232 0.000 1.072 147 I HN 0.100 nan 8.210 nan 0.000 0.417 148 E N 1.359 121.651 120.200 0.152 0.000 2.070 148 E HA -0.227 4.122 4.350 -0.001 0.000 0.197 148 E C 2.214 178.859 176.600 0.075 0.000 1.004 148 E CA 1.820 58.315 56.400 0.159 0.000 0.805 148 E CB -0.327 29.358 29.700 -0.025 0.000 0.744 148 E HN 0.528 nan 8.360 nan 0.000 0.451 149 G N 0.925 109.740 108.800 0.025 0.000 2.408 149 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 149 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 149 G C 1.528 176.401 174.900 -0.044 0.000 1.150 149 G CA 0.579 45.685 45.100 0.010 0.000 0.776 149 G HN 0.214 nan 8.290 nan 0.000 0.542 150 N N 1.283 119.932 118.700 -0.085 0.000 2.216 150 N HA -0.034 4.706 4.740 -0.001 0.000 0.183 150 N C 2.524 177.659 175.510 -0.625 0.000 1.017 150 N CA 1.111 54.044 53.050 -0.195 0.000 0.861 150 N CB -0.460 38.035 38.487 0.013 0.000 0.986 150 N HN 0.294 nan 8.380 nan 0.000 0.428 151 A N 1.496 123.787 122.820 -0.882 0.000 1.908 151 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 151 A C 2.320 179.618 177.584 -0.477 0.000 1.181 151 A CA 1.636 53.061 52.037 -1.020 0.000 0.627 151 A CB -0.497 17.986 19.000 -0.861 0.000 0.818 151 A HN 0.178 nan 8.150 nan 0.000 0.445 152 R N 0.245 120.573 120.500 -0.287 0.000 2.096 152 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 152 R C 1.957 178.183 176.300 -0.123 0.000 1.127 152 R CA 2.026 57.974 56.100 -0.253 0.000 0.968 152 R CB -0.466 29.720 30.300 -0.190 0.000 0.861 152 R HN 0.720 nan 8.270 nan 0.000 0.440 153 E N -0.364 119.821 120.200 -0.024 0.000 2.051 153 E HA -0.249 4.100 4.350 -0.001 0.000 0.192 153 E C 1.827 178.463 176.600 0.061 0.000 0.991 153 E CA 1.461 57.919 56.400 0.097 0.000 0.799 153 E CB -0.140 29.590 29.700 0.049 0.000 0.748 153 E HN 0.347 nan 8.360 nan 0.000 0.449 154 E N 0.688 120.858 120.200 -0.049 0.000 2.058 154 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 154 E C 1.876 178.497 176.600 0.035 0.000 0.997 154 E CA 1.423 57.821 56.400 -0.004 0.000 0.801 154 E CB -0.395 29.279 29.700 -0.044 0.000 0.746 154 E HN 0.448 nan 8.360 nan 0.000 0.450 155 Y N -0.683 119.528 120.300 -0.150 0.000 2.242 155 Y HA -0.213 4.336 4.550 -0.002 0.000 0.291 155 Y C 1.638 177.505 175.900 -0.055 0.000 1.137 155 Y CA 1.643 59.658 58.100 -0.142 0.000 1.181 155 Y CB -0.423 37.873 38.460 -0.273 0.000 0.989 155 Y HN 0.070 nan 8.280 nan 0.000 0.527 156 Y N 0.101 120.373 120.300 -0.047 0.000 2.274 156 Y HA -0.194 4.355 4.550 -0.001 0.000 0.290 156 Y C 3.091 178.928 175.900 -0.105 0.000 1.145 156 Y CA 1.332 59.349 58.100 -0.139 0.000 1.203 156 Y CB -1.076 37.375 38.460 -0.016 0.000 0.984 156 Y HN 0.341 nan 8.280 nan 0.000 0.533 157 S N -0.692 115.070 115.700 0.103 0.000 2.383 157 S HA -0.160 4.309 4.470 -0.001 0.000 0.227 157 S C 2.032 176.650 174.600 0.031 0.000 1.026 157 S CA 1.107 59.346 58.200 0.065 0.000 0.981 157 S CB -0.187 63.051 63.200 0.064 0.000 0.818 157 S HN 0.270 nan 8.310 nan 0.000 0.472 158 M N 0.857 120.451 119.600 -0.009 0.000 2.319 158 M HA 0.187 4.667 4.480 -0.001 0.000 0.265 158 M C 1.955 178.245 176.300 -0.017 0.000 1.068 158 M CA 0.849 56.143 55.300 -0.010 0.000 1.118 158 M CB -1.026 31.570 32.600 -0.007 0.000 1.395 158 M HN 0.410 nan 8.290 nan 0.000 0.435 159 I N 0.084 120.613 120.570 -0.068 0.000 2.830 159 I HA -0.247 3.923 4.170 -0.001 0.000 0.263 159 I C 1.398 177.585 176.117 0.117 0.000 1.230 159 I CA 0.647 61.958 61.300 0.018 0.000 1.480 159 I CB -0.289 37.697 38.000 -0.023 0.000 1.095 159 I HN 0.186 nan 8.210 nan 0.000 0.455 160 D N 0.543 121.004 120.400 0.103 0.000 2.178 160 D HA -0.126 4.513 4.640 -0.001 0.000 0.201 160 D C 2.217 178.572 176.300 0.091 0.000 0.980 160 D CA 0.848 54.922 54.000 0.123 0.000 0.842 160 D CB -0.027 40.833 40.800 0.100 0.000 0.948 160 D HN 0.195 nan 8.370 nan 0.000 0.472 161 S N 1.003 116.742 115.700 0.065 0.000 2.435 161 S HA -0.227 4.242 4.470 -0.001 0.000 0.250 161 S C 2.039 176.668 174.600 0.049 0.000 1.065 161 S CA 1.123 59.352 58.200 0.048 0.000 1.243 161 S CB -0.721 62.501 63.200 0.036 0.000 1.158 161 S HN 0.291 nan 8.310 nan 0.000 0.430 162 L N 1.618 122.873 121.223 0.053 0.000 2.642 162 L HA 0.016 4.355 4.340 -0.001 0.000 0.236 162 L C 0.053 176.936 176.870 0.022 0.000 1.169 162 L CA 0.018 54.879 54.840 0.034 0.000 0.851 162 L CB -0.785 41.299 42.059 0.042 0.000 0.968 162 L HN 0.082 nan 8.230 nan 0.000 0.453 163 V N -0.868 119.076 119.914 0.051 0.000 2.498 163 V HA 0.080 4.200 4.120 -0.001 0.000 0.279 163 V C 1.177 177.297 176.094 0.043 0.000 1.048 163 V CA 0.381 62.702 62.300 0.035 0.000 0.967 163 V CB 1.531 33.425 31.823 0.118 0.000 0.988 163 V HN 0.204 nan 8.190 nan 0.000 0.473 164 S N 2.673 118.385 115.700 0.020 0.000 2.355 164 S HA -0.042 4.427 4.470 -0.001 0.000 0.216 164 S C 0.861 175.506 174.600 0.075 0.000 1.037 164 S CA 0.535 58.755 58.200 0.032 0.000 0.955 164 S CB -0.045 63.156 63.200 0.002 0.000 0.877 164 S HN 0.900 nan 8.310 nan 0.000 0.488 165 D N 2.531 123.006 120.400 0.125 0.000 2.343 165 D HA 0.132 4.771 4.640 -0.001 0.000 0.255 165 D C -0.119 176.306 176.300 0.209 0.000 1.187 165 D CA 0.046 54.165 54.000 0.198 0.000 0.875 165 D CB 0.521 41.531 40.800 0.351 0.000 1.136 165 D HN 0.301 nan 8.370 nan 0.000 0.469 166 E N 2.507 122.783 120.200 0.127 0.000 2.442 166 E HA 0.120 4.469 4.350 -0.001 0.000 0.262 166 E C 0.996 177.632 176.600 0.061 0.000 1.004 166 E CA 1.082 57.536 56.400 0.089 0.000 0.928 166 E CB 0.520 30.250 29.700 0.050 0.000 0.937 166 E HN 0.678 nan 8.360 nan 0.000 0.446 167 R N 2.561 123.068 120.500 0.011 0.000 2.759 167 R HA -0.175 4.164 4.340 -0.001 0.000 0.405 167 R C 0.573 176.754 176.300 -0.200 0.000 0.359 167 R CA 1.297 57.325 56.100 -0.121 0.000 1.422 167 R CB -2.516 27.690 30.300 -0.157 0.000 1.910 167 R HN 0.485 nan 8.270 nan 0.000 0.263 168 F N 2.477 122.548 119.950 0.202 0.000 2.708 168 F HA 0.402 4.928 4.527 -0.001 0.000 0.300 168 F C 1.063 177.042 175.800 0.298 0.000 1.118 168 F CA -0.140 58.020 58.000 0.268 0.000 1.307 168 F CB 0.751 39.865 39.000 0.191 0.000 0.986 168 F HN 0.487 nan 8.300 nan 0.000 0.522 169 R N 0.141 120.822 120.500 0.301 0.000 2.486 169 R HA 0.613 4.952 4.340 -0.001 0.000 0.286 169 R C -0.495 175.895 176.300 0.150 0.000 0.999 169 R CA -0.757 55.497 56.100 0.257 0.000 0.993 169 R CB 1.240 31.637 30.300 0.161 0.000 1.084 169 R HN 0.107 nan 8.270 nan 0.000 0.487 170 I N 2.635 123.272 120.570 0.111 0.000 2.227 170 I HA 0.029 4.198 4.170 -0.001 0.000 0.297 170 I C 1.092 177.209 176.117 -0.000 0.000 1.173 170 I CA -0.116 61.173 61.300 -0.018 0.000 1.356 170 I CB 0.499 38.418 38.000 -0.135 0.000 1.485 170 I HN 0.734 nan 8.210 nan 0.000 0.604 171 E N 4.072 124.270 120.200 -0.004 0.000 2.049 171 E HA -0.122 4.227 4.350 -0.001 0.000 0.198 171 E C 0.632 177.236 176.600 0.007 0.000 1.007 171 E CA 1.702 58.105 56.400 0.004 0.000 0.809 171 E CB 0.251 29.944 29.700 -0.013 0.000 0.749 171 E HN 0.506 nan 8.360 nan 0.000 0.450 172 K N -1.353 119.041 120.400 -0.010 0.000 2.512 172 K HA 0.483 4.803 4.320 -0.001 0.000 0.263 172 K C -1.388 175.197 176.600 -0.025 0.000 0.966 172 K CA -0.881 55.407 56.287 0.002 0.000 0.851 172 K CB 1.720 34.225 32.500 0.007 0.000 1.395 172 K HN -0.074 nan 8.250 nan 0.000 0.440 173 R N 1.286 121.786 120.500 0.000 0.000 2.549 173 R HA 0.199 4.538 4.340 -0.001 0.000 0.291 173 R C -0.853 175.478 176.300 0.052 0.000 1.164 173 R CA -0.134 55.953 56.100 -0.022 0.000 0.973 173 R CB 1.011 31.220 30.300 -0.153 0.000 1.210 173 R HN 0.801 nan 8.270 nan 0.000 0.422 174 T N 0.310 114.888 114.554 0.040 0.000 3.043 174 T HA 0.330 4.679 4.350 -0.001 0.000 0.272 174 T C 0.919 175.655 174.700 0.060 0.000 0.990 174 T CA -0.317 61.816 62.100 0.056 0.000 0.897 174 T CB 0.246 69.139 68.868 0.041 0.000 1.111 174 T HN 0.779 nan 8.240 nan 0.000 0.529 175 R N -0.335 120.202 120.500 0.061 0.000 2.308 175 R HA -0.070 4.269 4.340 -0.001 0.000 0.304 175 R C 0.031 176.359 176.300 0.048 0.000 0.439 175 R CA 0.433 56.572 56.100 0.065 0.000 1.506 175 R CB -0.696 29.641 30.300 0.063 0.000 1.566 175 R HN 0.197 nan 8.270 nan 0.000 0.340 176 R N 1.936 122.456 120.500 0.034 0.000 2.505 176 R HA 0.302 4.641 4.340 -0.001 0.000 0.284 176 R C -2.569 173.737 176.300 0.009 0.000 1.324 176 R CA -1.659 54.454 56.100 0.023 0.000 1.432 176 R CB 1.249 31.560 30.300 0.019 0.000 1.107 176 R HN -0.040 nan 8.270 nan 0.000 0.587 177 P HA -0.024 nan 4.420 nan 0.000 0.264 177 P C -2.369 174.914 177.300 -0.028 0.000 1.183 177 P CA -0.673 62.411 63.100 -0.025 0.000 0.763 177 P CB 0.167 31.843 31.700 -0.039 0.000 0.807 178 P HA 0.050 nan 4.420 nan 0.000 0.271 178 P C -0.222 177.039 177.300 -0.066 0.000 1.216 178 P CA -0.219 62.853 63.100 -0.048 0.000 0.771 178 P CB 0.524 32.193 31.700 -0.051 0.000 0.864 179 K N 3.967 124.327 120.400 -0.067 0.000 2.320 179 K HA -0.065 4.254 4.320 -0.001 0.000 0.269 179 K C -0.091 176.410 176.600 -0.165 0.000 1.182 179 K CA 0.369 56.602 56.287 -0.090 0.000 1.190 179 K CB -0.734 31.718 32.500 -0.079 0.000 0.850 179 K HN 0.583 nan 8.250 nan 0.000 0.467 180 N N 2.783 121.373 118.700 -0.184 0.000 2.823 180 N HA 0.116 4.855 4.740 -0.001 0.000 0.251 180 N C -0.006 175.357 175.510 -0.246 0.000 1.392 180 N CA -0.870 51.980 53.050 -0.332 0.000 0.864 180 N CB 0.014 38.339 38.487 -0.270 0.000 1.481 180 N HN 0.039 nan 8.380 nan 0.000 0.508 181 F N 0.362 120.132 119.950 -0.299 0.000 2.091 181 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 181 F C 2.570 178.436 175.800 0.109 0.000 1.103 181 F CA 2.150 59.930 58.000 -0.367 0.000 1.228 181 F CB -1.251 37.423 39.000 -0.543 0.000 0.984 181 F HN 0.777 nan 8.300 nan 0.000 0.477 182 A N 0.135 123.161 122.820 0.343 0.000 1.902 182 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 182 A C 2.212 179.804 177.584 0.013 0.000 1.181 182 A CA 1.894 54.101 52.037 0.283 0.000 0.623 182 A CB -0.826 18.290 19.000 0.194 0.000 0.818 182 A HN 0.381 nan 8.150 nan 0.000 0.443 183 N N -0.510 118.179 118.700 -0.020 0.000 2.244 183 N HA -0.093 4.646 4.740 -0.001 0.000 0.183 183 N C 1.686 177.215 175.510 0.031 0.000 1.016 183 N CA 1.706 54.715 53.050 -0.069 0.000 0.866 183 N CB -0.497 37.944 38.487 -0.077 0.000 0.980 183 N HN 0.484 nan 8.380 nan 0.000 0.430 184 T N 1.871 116.509 114.554 0.141 0.000 2.746 184 T HA -0.023 4.326 4.350 -0.001 0.000 0.267 184 T C 2.184 177.029 174.700 0.242 0.000 1.039 184 T CA 0.717 62.952 62.100 0.225 0.000 1.142 184 T CB -0.146 68.966 68.868 0.407 0.000 0.866 184 T HN 0.118 nan 8.240 nan 0.000 0.444 185 L N 0.447 121.868 121.223 0.330 0.000 2.017 185 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 185 L C 2.470 179.485 176.870 0.242 0.000 1.073 185 L CA 0.897 55.977 54.840 0.400 0.000 0.745 185 L CB -0.529 41.912 42.059 0.637 0.000 0.894 185 L HN 0.218 nan 8.230 nan 0.000 0.432 186 I N -0.560 120.038 120.570 0.047 0.000 2.226 186 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 186 I C 2.575 178.675 176.117 -0.029 0.000 1.100 186 I CA 1.446 62.710 61.300 -0.060 0.000 1.374 186 I CB -1.128 36.684 38.000 -0.314 0.000 1.057 186 I HN 0.195 nan 8.210 nan 0.000 0.413 187 S N 0.586 116.281 115.700 -0.008 0.000 2.406 187 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 187 S C 1.845 176.426 174.600 -0.032 0.000 1.020 187 S CA 0.735 58.937 58.200 0.002 0.000 0.965 187 S CB -0.406 62.821 63.200 0.045 0.000 0.798 187 S HN 0.379 nan 8.310 nan 0.000 0.488 188 F N 2.620 122.455 119.950 -0.191 0.000 2.113 188 F HA 0.070 4.596 4.527 -0.002 0.000 0.297 188 F C 2.304 177.798 175.800 -0.509 0.000 1.103 188 F CA 1.340 59.129 58.000 -0.351 0.000 1.248 188 F CB -0.960 37.762 39.000 -0.464 0.000 0.999 188 F HN 0.215 nan 8.300 nan 0.000 0.475 189 G N 0.012 108.503 108.800 -0.516 0.000 2.408 189 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.217 189 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.217 189 G C 1.522 176.212 174.900 -0.350 0.000 1.150 189 G CA 0.848 45.704 45.100 -0.406 0.000 0.776 189 G HN 0.309 nan 8.290 nan 0.000 0.542 190 N N 1.220 119.738 118.700 -0.302 0.000 2.061 190 N HA -0.161 4.579 4.740 -0.001 0.000 0.193 190 N C 2.666 177.660 175.510 -0.861 0.000 1.030 190 N CA 1.780 54.513 53.050 -0.528 0.000 0.856 190 N CB -0.507 37.759 38.487 -0.369 0.000 1.023 190 N HN 0.440 nan 8.380 nan 0.000 0.424 191 S N 0.657 116.043 115.700 -0.524 0.000 2.383 191 S HA -0.011 4.459 4.470 -0.001 0.000 0.227 191 S C 2.126 176.497 174.600 -0.381 0.000 1.026 191 S CA 0.549 58.567 58.200 -0.303 0.000 0.981 191 S CB -0.585 62.499 63.200 -0.193 0.000 0.818 191 S HN 0.257 nan 8.310 nan 0.000 0.472 192 L N 0.312 121.164 121.223 -0.618 0.000 2.046 192 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 192 L C 2.698 179.353 176.870 -0.359 0.000 1.077 192 L CA 1.269 55.722 54.840 -0.646 0.000 0.747 192 L CB -0.672 40.700 42.059 -1.146 0.000 0.896 192 L HN 0.352 nan 8.230 nan 0.000 0.432 193 L N -1.040 120.009 121.223 -0.289 0.000 2.046 193 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 193 L C 2.482 179.341 176.870 -0.018 0.000 1.077 193 L CA 1.796 56.614 54.840 -0.036 0.000 0.747 193 L CB -0.701 41.333 42.059 -0.042 0.000 0.896 193 L HN 0.095 nan 8.230 nan 0.000 0.432 194 Y N -0.042 120.244 120.300 -0.023 0.000 2.256 194 Y HA -0.191 4.359 4.550 -0.001 0.000 0.288 194 Y C 2.636 178.492 175.900 -0.072 0.000 1.155 194 Y CA 1.494 59.575 58.100 -0.031 0.000 1.203 194 Y CB -1.796 36.646 38.460 -0.030 0.000 0.980 194 Y HN 0.236 nan 8.280 nan 0.000 0.530 195 T N -1.213 113.351 114.554 0.015 0.000 2.812 195 T HA -0.127 4.222 4.350 -0.001 0.000 0.264 195 T C 1.984 176.613 174.700 -0.119 0.000 1.042 195 T CA 1.780 63.818 62.100 -0.103 0.000 1.140 195 T CB -0.578 68.176 68.868 -0.190 0.000 0.870 195 T HN 0.324 nan 8.240 nan 0.000 0.445 196 T N 2.203 116.732 114.554 -0.040 0.000 2.635 196 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 196 T C 2.142 176.833 174.700 -0.015 0.000 1.040 196 T CA 1.270 63.368 62.100 -0.003 0.000 1.156 196 T CB -0.625 68.289 68.868 0.077 0.000 0.863 196 T HN 0.143 nan 8.240 nan 0.000 0.430 197 V N 1.359 121.277 119.914 0.006 0.000 2.626 197 V HA -0.068 4.051 4.120 -0.001 0.000 0.252 197 V C 2.326 178.405 176.094 -0.026 0.000 1.067 197 V CA 1.000 63.306 62.300 0.009 0.000 1.081 197 V CB -0.657 31.211 31.823 0.074 0.000 0.686 197 V HN 0.305 nan 8.190 nan 0.000 0.468 198 L N 1.298 122.481 121.223 -0.066 0.000 2.017 198 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 198 L C 2.685 179.492 176.870 -0.104 0.000 1.073 198 L CA 2.634 57.361 54.840 -0.187 0.000 0.745 198 L CB -0.753 41.150 42.059 -0.259 0.000 0.894 198 L HN 0.486 nan 8.230 nan 0.000 0.432 199 S N -1.258 114.477 115.700 0.059 0.000 2.406 199 S HA -0.119 4.351 4.470 -0.001 0.000 0.228 199 S C 2.075 176.809 174.600 0.223 0.000 1.020 199 S CA 1.135 59.516 58.200 0.303 0.000 0.965 199 S CB -0.931 62.407 63.200 0.229 0.000 0.798 199 S HN 0.481 nan 8.310 nan 0.000 0.488 200 L N 0.713 121.989 121.223 0.088 0.000 2.083 200 L HA -0.012 4.328 4.340 -0.001 0.000 0.209 200 L C 2.535 179.441 176.870 0.060 0.000 1.083 200 L CA 1.224 56.102 54.840 0.064 0.000 0.752 200 L CB -0.594 41.470 42.059 0.009 0.000 0.899 200 L HN 0.296 nan 8.230 nan 0.000 0.433 201 I N -1.376 119.198 120.570 0.006 0.000 2.264 201 I HA -0.333 3.836 4.170 -0.001 0.000 0.248 201 I C 2.121 178.229 176.117 -0.015 0.000 1.111 201 I CA 1.361 62.641 61.300 -0.034 0.000 1.382 201 I CB -0.247 37.675 38.000 -0.130 0.000 1.060 201 I HN 0.167 nan 8.210 nan 0.000 0.418 202 Y N 0.951 121.268 120.300 0.029 0.000 2.574 202 Y HA -0.153 4.396 4.550 -0.001 0.000 0.294 202 Y C 2.179 178.043 175.900 -0.060 0.000 1.142 202 Y CA 0.831 58.887 58.100 -0.073 0.000 1.314 202 Y CB -0.544 37.878 38.460 -0.063 0.000 0.991 202 Y HN 0.330 nan 8.280 nan 0.000 0.555 203 Q N -0.696 119.206 119.800 0.170 0.000 2.360 203 Q HA 0.052 4.392 4.340 -0.001 0.000 0.202 203 Q C 1.093 177.097 176.000 0.007 0.000 0.915 203 Q CA 0.644 56.498 55.803 0.086 0.000 0.943 203 Q CB 0.241 29.023 28.738 0.072 0.000 1.064 203 Q HN 0.408 nan 8.270 nan 0.000 0.511 204 T N -3.434 111.118 114.554 -0.004 0.000 2.855 204 T HA 0.193 4.542 4.350 -0.001 0.000 0.275 204 T C 0.445 175.096 174.700 -0.081 0.000 1.022 204 T CA -0.532 61.531 62.100 -0.062 0.000 0.977 204 T CB 0.540 69.430 68.868 0.037 0.000 1.559 204 T HN 0.137 nan 8.240 nan 0.000 0.600 205 H N -1.026 118.145 119.070 0.169 0.000 2.529 205 H HA 0.449 5.004 4.556 -0.001 0.000 0.277 205 H C 0.011 175.512 175.328 0.289 0.000 1.004 205 H CA -0.470 55.727 56.048 0.248 0.000 1.167 205 H CB -0.071 29.820 29.762 0.214 0.000 1.445 205 H HN 0.132 nan 8.280 nan 0.000 0.554 206 L N 0.940 122.324 121.223 0.268 0.000 2.395 206 L HA 0.104 4.444 4.340 -0.001 0.000 0.269 206 L C 0.359 177.375 176.870 0.244 0.000 1.133 206 L CA -0.379 54.571 54.840 0.183 0.000 0.812 206 L CB 0.773 42.904 42.059 0.120 0.000 1.125 206 L HN 0.226 nan 8.230 nan 0.000 0.452 207 D N 3.366 123.865 120.400 0.165 0.000 2.249 207 D HA 0.175 4.814 4.640 -0.001 0.000 0.246 207 D C -1.717 174.633 176.300 0.084 0.000 1.114 207 D CA -1.769 52.352 54.000 0.202 0.000 0.854 207 D CB 2.127 43.036 40.800 0.182 0.000 1.132 207 D HN 0.240 nan 8.370 nan 0.000 0.461 208 P HA -0.032 nan 4.420 nan 0.000 0.226 208 P C 0.893 178.260 177.300 0.112 0.000 1.153 208 P CA 0.536 63.646 63.100 0.016 0.000 0.777 208 P CB 0.451 32.058 31.700 -0.156 0.000 0.794 209 R N -0.515 120.053 120.500 0.114 0.000 2.236 209 R HA 0.160 4.500 4.340 -0.001 0.000 0.208 209 R C 0.949 177.183 176.300 -0.110 0.000 1.036 209 R CA 0.461 56.573 56.100 0.021 0.000 1.001 209 R CB -0.157 30.139 30.300 -0.006 0.000 0.896 209 R HN 0.258 nan 8.270 nan 0.000 0.464 210 I N 1.087 121.576 120.570 -0.135 0.000 2.354 210 I HA 0.277 4.446 4.170 -0.001 0.000 0.286 210 I C 0.432 176.344 176.117 -0.341 0.000 1.007 210 I CA -0.559 60.564 61.300 -0.294 0.000 1.167 210 I CB 1.627 39.453 38.000 -0.290 0.000 1.320 210 I HN 0.025 nan 8.210 nan 0.000 0.458 211 G N 3.841 112.425 108.800 -0.359 0.000 2.705 211 G HA2 0.495 4.454 3.960 -0.001 0.000 0.299 211 G HA3 0.495 4.454 3.960 -0.001 0.000 0.299 211 G C -0.633 174.015 174.900 -0.420 0.000 1.315 211 G CA -0.021 44.923 45.100 -0.260 0.000 1.045 211 G HN 0.518 nan 8.290 nan 0.000 0.517 212 Y N -1.490 118.957 120.300 0.245 0.000 2.784 212 Y HA 0.215 4.764 4.550 -0.001 0.000 0.267 212 Y C 2.110 178.093 175.900 0.139 0.000 1.117 212 Y CA -0.157 58.083 58.100 0.233 0.000 1.231 212 Y CB -0.124 38.438 38.460 0.170 0.000 1.441 212 Y HN 0.374 nan 8.280 nan 0.000 0.469 213 L N 0.192 121.566 121.223 0.253 0.000 2.095 213 L HA 0.103 4.443 4.340 -0.001 0.000 0.204 213 L C 0.087 176.939 176.870 -0.030 0.000 1.080 213 L CA 1.497 56.375 54.840 0.064 0.000 0.759 213 L CB -0.685 41.364 42.059 -0.016 0.000 0.914 213 L HN 0.091 nan 8.230 nan 0.000 0.439 214 H N 0.330 119.446 119.070 0.075 0.000 2.562 214 H HA 0.263 4.818 4.556 -0.002 0.000 0.352 214 H C -0.140 175.241 175.328 0.087 0.000 1.125 214 H CA -0.315 55.766 56.048 0.054 0.000 1.379 214 H CB 0.366 30.138 29.762 0.017 0.000 1.464 214 H HN 0.220 nan 8.280 nan 0.000 0.563 215 E N 0.846 121.162 120.200 0.193 0.000 2.392 215 E HA 0.009 4.358 4.350 -0.001 0.000 0.264 215 E C -0.432 176.227 176.600 0.098 0.000 1.024 215 E CA -0.229 56.286 56.400 0.193 0.000 0.903 215 E CB 0.527 30.314 29.700 0.145 0.000 0.963 215 E HN 0.573 nan 8.360 nan 0.000 0.432 216 T N 5.591 120.140 114.554 -0.008 0.000 2.992 216 T HA 0.099 4.448 4.350 -0.001 0.000 0.299 216 T C -0.142 174.436 174.700 -0.204 0.000 1.027 216 T CA -0.580 61.355 62.100 -0.275 0.000 1.001 216 T CB -0.391 68.040 68.868 -0.729 0.000 1.005 216 T HN 0.478 nan 8.240 nan 0.000 0.599 217 N N 1.224 119.855 118.700 -0.115 0.000 3.223 217 N HA 0.387 5.127 4.740 -0.001 0.000 0.350 217 N C 0.110 175.536 175.510 -0.140 0.000 1.425 217 N CA -1.292 51.727 53.050 -0.051 0.000 0.668 217 N CB 0.047 38.599 38.487 0.108 0.000 1.435 217 N HN 0.215 nan 8.380 nan 0.000 0.569 218 F N -0.670 119.243 119.950 -0.062 0.000 2.731 218 F HA 0.291 4.819 4.527 0.002 0.000 0.304 218 F C 1.247 176.989 175.800 -0.096 0.000 1.133 218 F CA -0.423 57.532 58.000 -0.075 0.000 1.380 218 F CB 0.041 39.009 39.000 -0.053 0.000 1.079 218 F HN 0.188 nan 8.300 nan 0.000 0.550 219 R N 1.206 121.714 120.500 0.013 0.000 2.623 219 R HA 0.046 4.385 4.340 -0.001 0.000 0.271 219 R C 1.318 177.503 176.300 -0.191 0.000 1.043 219 R CA -0.112 55.950 56.100 -0.064 0.000 1.083 219 R CB 0.599 30.864 30.300 -0.058 0.000 0.974 219 R HN 0.277 nan 8.270 nan 0.000 0.436 220 R N 2.178 122.503 120.500 -0.291 0.000 2.080 220 R HA -0.089 4.251 4.340 -0.001 0.000 0.236 220 R C -0.065 175.673 176.300 -0.938 0.000 1.137 220 R CA 1.486 57.174 56.100 -0.687 0.000 0.943 220 R CB -0.086 29.681 30.300 -0.888 0.000 0.846 220 R HN 0.391 nan 8.270 nan 0.000 0.431 221 F N -2.253 117.663 119.950 -0.057 0.000 2.565 221 F HA 0.339 4.866 4.527 -0.000 0.000 0.313 221 F C 0.590 176.304 175.800 -0.144 0.000 1.091 221 F CA -0.806 57.142 58.000 -0.088 0.000 0.915 221 F CB 2.358 41.318 39.000 -0.066 0.000 1.208 221 F HN -0.296 nan 8.300 nan 0.000 0.453 222 S N 0.720 116.434 115.700 0.023 0.000 2.653 222 S HA 0.079 4.548 4.470 -0.001 0.000 0.259 222 S C 1.281 175.846 174.600 -0.059 0.000 1.076 222 S CA -0.079 58.069 58.200 -0.087 0.000 1.051 222 S CB 0.127 63.275 63.200 -0.087 0.000 0.994 222 S HN 0.610 nan 8.310 nan 0.000 0.552 223 L N 3.827 125.052 121.223 0.003 0.000 2.179 223 L HA 0.096 4.435 4.340 -0.001 0.000 0.208 223 L C 1.921 178.826 176.870 0.058 0.000 1.096 223 L CA 1.481 56.355 54.840 0.056 0.000 0.779 223 L CB -0.552 41.551 42.059 0.073 0.000 0.922 223 L HN 0.388 nan 8.230 nan 0.000 0.443 224 N N -0.643 118.065 118.700 0.013 0.000 2.244 224 N HA -0.197 4.542 4.740 -0.001 0.000 0.183 224 N C 1.679 177.215 175.510 0.044 0.000 1.016 224 N CA 1.366 54.433 53.050 0.029 0.000 0.866 224 N CB -0.668 37.809 38.487 -0.016 0.000 0.980 224 N HN 0.250 nan 8.380 nan 0.000 0.430 225 L N 1.545 122.690 121.223 -0.131 0.000 2.056 225 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 225 L C 1.816 178.688 176.870 0.003 0.000 1.078 225 L CA 1.545 56.200 54.840 -0.308 0.000 0.749 225 L CB -1.049 40.475 42.059 -0.891 0.000 0.901 225 L HN 0.019 nan 8.230 nan 0.000 0.433 226 D N -0.460 119.998 120.400 0.097 0.000 2.103 226 D HA -0.194 4.445 4.640 -0.001 0.000 0.190 226 D C 2.224 178.645 176.300 0.201 0.000 0.997 226 D CA 1.274 55.432 54.000 0.263 0.000 0.833 226 D CB -0.124 40.834 40.800 0.263 0.000 0.961 226 D HN 0.097 nan 8.370 nan 0.000 0.447 227 I N 0.899 121.585 120.570 0.193 0.000 2.315 227 I HA -0.137 4.032 4.170 -0.001 0.000 0.248 227 I C 2.396 178.691 176.117 0.297 0.000 1.117 227 I CA 0.603 62.040 61.300 0.228 0.000 1.404 227 I CB -1.516 36.635 38.000 0.251 0.000 1.071 227 I HN -0.104 nan 8.210 nan 0.000 0.419 228 A N 0.673 123.678 122.820 0.308 0.000 1.978 228 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 228 A C 2.113 179.857 177.584 0.268 0.000 1.170 228 A CA 1.293 53.546 52.037 0.360 0.000 0.636 228 A CB -0.459 18.811 19.000 0.450 0.000 0.810 228 A HN 0.398 nan 8.150 nan 0.000 0.448 229 E N -0.306 120.015 120.200 0.201 0.000 2.171 229 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 229 E C 1.798 178.364 176.600 -0.056 0.000 0.997 229 E CA 1.054 57.509 56.400 0.092 0.000 0.810 229 E CB -0.392 29.350 29.700 0.071 0.000 0.738 229 E HN 0.575 nan 8.360 nan 0.000 0.467 230 L N -0.753 120.378 121.223 -0.154 0.000 2.141 230 L HA -0.115 4.224 4.340 -0.001 0.000 0.209 230 L C 1.630 178.124 176.870 -0.625 0.000 1.094 230 L CA 1.265 55.811 54.840 -0.490 0.000 0.763 230 L CB -0.126 41.439 42.059 -0.823 0.000 0.908 230 L HN 0.043 nan 8.230 nan 0.000 0.437 231 F N -2.195 117.761 119.950 0.010 0.000 2.661 231 F HA 0.181 4.707 4.527 -0.001 0.000 0.306 231 F C 1.886 177.695 175.800 0.014 0.000 1.094 231 F CA -0.302 57.706 58.000 0.014 0.000 1.254 231 F CB -0.303 38.712 39.000 0.025 0.000 1.040 231 F HN -0.191 nan 8.300 nan 0.000 0.562 232 K N 0.902 121.370 120.400 0.113 0.000 2.063 232 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 232 K C -0.819 175.800 176.600 0.032 0.000 1.048 232 K CA 1.793 58.127 56.287 0.079 0.000 0.928 232 K CB -1.053 31.474 32.500 0.046 0.000 0.713 232 K HN 0.198 nan 8.250 nan 0.000 0.442 233 P HA -0.103 nan 4.420 nan 0.000 0.215 233 P C 0.979 178.300 177.300 0.035 0.000 1.157 233 P CA 1.486 64.443 63.100 -0.238 0.000 0.859 233 P CB 0.057 31.545 31.700 -0.353 0.000 0.786 234 A N -0.599 122.326 122.820 0.175 0.000 1.865 234 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 234 A C 2.300 180.008 177.584 0.207 0.000 1.191 234 A CA 2.304 54.490 52.037 0.248 0.000 0.623 234 A CB -1.667 17.473 19.000 0.233 0.000 0.826 234 A HN 0.041 nan 8.150 nan 0.000 0.444 235 V N -1.272 118.751 119.914 0.182 0.000 2.492 235 V HA -0.081 4.038 4.120 -0.001 0.000 0.241 235 V C 2.439 178.664 176.094 0.219 0.000 1.041 235 V CA 1.551 63.939 62.300 0.147 0.000 1.057 235 V CB -0.220 31.672 31.823 0.117 0.000 0.711 235 V HN 0.333 nan 8.190 nan 0.000 0.468 236 V N -0.034 120.020 119.914 0.234 0.000 2.374 236 V HA -0.084 4.035 4.120 -0.001 0.000 0.241 236 V C 2.192 178.468 176.094 0.304 0.000 1.034 236 V CA 1.698 64.172 62.300 0.290 0.000 1.037 236 V CB -0.571 31.390 31.823 0.230 0.000 0.682 236 V HN 0.457 nan 8.190 nan 0.000 0.463 237 D N 0.402 120.945 120.400 0.239 0.000 2.084 237 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 237 D C 2.204 178.751 176.300 0.411 0.000 0.985 237 D CA 1.446 55.618 54.000 0.287 0.000 0.826 237 D CB -0.421 40.370 40.800 -0.015 0.000 0.978 237 D HN 0.295 nan 8.370 nan 0.000 0.456 238 R N 0.454 121.220 120.500 0.443 0.000 2.133 238 R HA -0.191 4.148 4.340 -0.001 0.000 0.247 238 R C 2.156 178.582 176.300 0.210 0.000 1.151 238 R CA 1.095 57.445 56.100 0.417 0.000 0.971 238 R CB -0.400 30.120 30.300 0.366 0.000 0.866 238 R HN 0.142 nan 8.270 nan 0.000 0.447 239 L N 0.162 121.496 121.223 0.186 0.000 2.095 239 L HA -0.025 4.315 4.340 -0.001 0.000 0.204 239 L C 2.105 178.989 176.870 0.023 0.000 1.080 239 L CA 1.329 56.202 54.840 0.055 0.000 0.759 239 L CB -0.526 41.553 42.059 0.035 0.000 0.914 239 L HN 0.260 nan 8.230 nan 0.000 0.439 240 F N -0.466 119.514 119.950 0.049 0.000 2.102 240 F HA -0.207 4.319 4.527 -0.000 0.000 0.298 240 F C 1.907 177.732 175.800 0.042 0.000 1.105 240 F CA 1.695 59.739 58.000 0.073 0.000 1.239 240 F CB -0.587 38.521 39.000 0.179 0.000 0.991 240 F HN -0.001 nan 8.300 nan 0.000 0.474 241 L N 0.716 121.661 121.223 -0.463 0.000 1.955 241 L HA -0.304 4.035 4.340 -0.001 0.000 0.213 241 L C 2.524 179.208 176.870 -0.309 0.000 1.072 241 L CA 2.012 56.571 54.840 -0.468 0.000 0.755 241 L CB -1.260 40.751 42.059 -0.080 0.000 0.888 241 L HN 0.296 nan 8.230 nan 0.000 0.432 242 N N 0.434 119.037 118.700 -0.161 0.000 2.069 242 N HA -0.239 4.500 4.740 -0.001 0.000 0.196 242 N C 1.780 177.175 175.510 -0.192 0.000 1.024 242 N CA 1.866 54.832 53.050 -0.140 0.000 0.869 242 N CB -0.336 38.098 38.487 -0.087 0.000 1.035 242 N HN 0.241 nan 8.380 nan 0.000 0.434 243 L N -0.183 120.902 121.223 -0.231 0.000 2.056 243 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 243 L C 2.397 179.077 176.870 -0.317 0.000 1.078 243 L CA 1.253 55.941 54.840 -0.254 0.000 0.749 243 L CB -0.570 41.327 42.059 -0.270 0.000 0.901 243 L HN 0.210 nan 8.230 nan 0.000 0.433 244 V N -3.267 116.392 119.914 -0.425 0.000 2.453 244 V HA -0.087 4.032 4.120 -0.001 0.000 0.247 244 V C 1.928 177.780 176.094 -0.405 0.000 1.048 244 V CA 1.627 63.575 62.300 -0.587 0.000 1.049 244 V CB -0.710 30.694 31.823 -0.698 0.000 0.672 244 V HN 0.380 nan 8.190 nan 0.000 0.457 245 N N 0.743 119.266 118.700 -0.295 0.000 2.409 245 N HA -0.017 4.723 4.740 -0.001 0.000 0.179 245 N C 1.478 176.904 175.510 -0.140 0.000 1.032 245 N CA 1.569 54.509 53.050 -0.184 0.000 0.898 245 N CB -0.288 38.110 38.487 -0.149 0.000 0.971 245 N HN 0.584 nan 8.380 nan 0.000 0.441 246 T N 1.069 115.532 114.554 -0.150 0.000 3.206 246 T HA 0.163 4.513 4.350 -0.001 0.000 0.253 246 T C 0.421 175.054 174.700 -0.111 0.000 1.042 246 T CA -0.337 61.697 62.100 -0.111 0.000 0.931 246 T CB 0.288 69.097 68.868 -0.099 0.000 1.029 246 T HN 0.042 nan 8.240 nan 0.000 0.564 247 R N 0.917 121.329 120.500 -0.147 0.000 3.913 247 R HA -0.240 4.099 4.340 -0.001 0.000 0.308 247 R C 1.255 177.493 176.300 -0.103 0.000 1.225 247 R CA 0.713 56.732 56.100 -0.134 0.000 0.869 247 R CB -1.863 28.399 30.300 -0.063 0.000 1.266 247 R HN 0.595 nan 8.270 nan 0.000 0.534 248 Q N -0.235 119.489 119.800 -0.127 0.000 2.084 248 Q HA -0.003 4.336 4.340 -0.001 0.000 0.202 248 Q C 0.885 176.813 176.000 -0.121 0.000 0.978 248 Q CA 0.900 56.642 55.803 -0.102 0.000 0.844 248 Q CB 0.162 28.822 28.738 -0.130 0.000 0.898 248 Q HN 0.275 nan 8.270 nan 0.000 0.426 249 I N 2.390 122.839 120.570 -0.201 0.000 2.353 249 I HA 0.166 4.336 4.170 -0.001 0.000 0.293 249 I C -0.087 175.995 176.117 -0.058 0.000 0.992 249 I CA -0.349 60.842 61.300 -0.183 0.000 1.268 249 I CB 0.924 38.813 38.000 -0.185 0.000 1.387 249 I HN 0.218 nan 8.210 nan 0.000 0.478 250 N N 4.111 122.982 118.700 0.284 0.000 2.972 250 N HA 0.217 4.956 4.740 -0.001 0.000 0.262 250 N C 0.462 176.169 175.510 0.328 0.000 1.478 250 N CA -0.725 52.492 53.050 0.278 0.000 0.841 250 N CB 0.671 39.252 38.487 0.155 0.000 1.512 250 N HN 0.394 nan 8.380 nan 0.000 0.548 251 E N -1.216 119.071 120.200 0.144 0.000 2.267 251 E HA -0.237 4.112 4.350 -0.001 0.000 0.197 251 E C 1.380 178.052 176.600 0.119 0.000 0.998 251 E CA 2.035 58.380 56.400 -0.092 0.000 0.830 251 E CB -0.820 28.831 29.700 -0.081 0.000 0.751 251 E HN 0.766 nan 8.360 nan 0.000 0.491 252 K N 1.351 121.776 120.400 0.041 0.000 2.365 252 K HA -0.082 4.237 4.320 -0.001 0.000 0.199 252 K C 1.399 177.937 176.600 -0.104 0.000 1.045 252 K CA 1.315 57.570 56.287 -0.053 0.000 0.962 252 K CB -1.131 31.270 32.500 -0.164 0.000 0.759 252 K HN 0.462 nan 8.250 nan 0.000 0.469 253 H N -1.426 117.648 119.070 0.006 0.000 2.555 253 H HA 0.367 4.922 4.556 -0.001 0.000 0.283 253 H C -0.750 174.338 175.328 -0.400 0.000 1.037 253 H CA -0.210 55.717 56.048 -0.203 0.000 1.169 253 H CB -0.361 29.200 29.762 -0.335 0.000 1.375 253 H HN 0.414 nan 8.280 nan 0.000 0.582 254 F N -0.108 119.898 119.950 0.093 0.000 2.577 254 F HA 0.325 4.851 4.527 -0.001 0.000 0.318 254 F C -0.289 175.574 175.800 0.104 0.000 1.065 254 F CA -1.173 56.904 58.000 0.128 0.000 0.929 254 F CB 1.863 41.012 39.000 0.249 0.000 1.237 254 F HN -0.075 nan 8.300 nan 0.000 0.468 255 D N 0.819 121.393 120.400 0.289 0.000 2.505 255 D HA 0.189 4.829 4.640 -0.001 0.000 0.249 255 D C 0.346 176.740 176.300 0.158 0.000 1.082 255 D CA -0.198 53.903 54.000 0.168 0.000 0.839 255 D CB 1.881 42.739 40.800 0.098 0.000 1.317 255 D HN 0.789 nan 8.370 nan 0.000 0.497 256 E N 1.891 122.159 120.200 0.115 0.000 2.400 256 E HA 0.076 4.425 4.350 -0.001 0.000 0.195 256 E C 0.654 177.286 176.600 0.053 0.000 1.012 256 E CA -0.031 56.416 56.400 0.079 0.000 0.875 256 E CB 0.386 30.122 29.700 0.061 0.000 0.859 256 E HN 0.407 nan 8.360 nan 0.000 0.498 257 I N 2.517 123.118 120.570 0.052 0.000 2.948 257 I HA -0.147 4.022 4.170 -0.001 0.000 0.303 257 I C 0.459 176.598 176.117 0.037 0.000 1.224 257 I CA 0.599 61.922 61.300 0.038 0.000 1.442 257 I CB 0.045 38.066 38.000 0.036 0.000 1.328 257 I HN 0.124 nan 8.210 nan 0.000 0.578 258 S N 2.931 118.647 115.700 0.028 0.000 3.657 258 S HA -0.179 4.290 4.470 -0.001 0.000 0.793 258 S C 0.208 174.821 174.600 0.021 0.000 1.375 258 S CA 0.308 58.522 58.200 0.024 0.000 1.212 258 S CB -0.221 62.996 63.200 0.028 0.000 0.468 258 S HN 0.918 nan 8.310 nan 0.000 0.550 259 E N 0.591 120.801 120.200 0.016 0.000 1.795 259 E HA 0.439 4.788 4.350 -0.001 0.000 0.261 259 E C 0.724 177.332 176.600 0.013 0.000 1.238 259 E CA 0.460 56.866 56.400 0.009 0.000 1.001 259 E CB -0.402 29.301 29.700 0.006 0.000 1.065 259 E HN 2.105 nan 8.360 nan 0.000 0.418 260 G N 0.930 109.738 108.800 0.014 0.000 2.397 260 G HA2 0.182 4.141 3.960 -0.001 0.000 0.453 260 G HA3 0.182 4.141 3.960 -0.001 0.000 0.453 260 G C -0.499 174.430 174.900 0.048 0.000 1.579 260 G CA -0.844 44.270 45.100 0.023 0.000 0.906 260 G HN 0.642 nan 8.290 nan 0.000 0.675 261 L N 1.254 122.513 121.223 0.060 0.000 2.416 261 L HA 0.676 5.015 4.340 -0.001 0.000 0.272 261 L C 1.267 178.244 176.870 0.179 0.000 1.161 261 L CA 0.285 55.210 54.840 0.142 0.000 0.845 261 L CB 1.021 43.176 42.059 0.159 0.000 1.119 261 L HN 0.990 nan 8.230 nan 0.000 0.464 262 M N 3.340 123.058 119.600 0.197 0.000 2.457 262 M HA 0.540 5.019 4.480 -0.001 0.000 0.300 262 M C -1.162 175.189 176.300 0.084 0.000 1.141 262 M CA -0.794 54.580 55.300 0.123 0.000 0.901 262 M CB 1.713 34.352 32.600 0.065 0.000 1.687 262 M HN 0.484 nan 8.290 nan 0.000 0.449 263 L N 2.599 123.762 121.223 -0.099 0.000 2.380 263 L HA 0.451 4.791 4.340 -0.001 0.000 0.273 263 L C 0.494 177.206 176.870 -0.263 0.000 1.138 263 L CA 0.088 54.715 54.840 -0.355 0.000 0.832 263 L CB 0.617 42.318 42.059 -0.597 0.000 1.124 263 L HN 0.966 nan 8.230 nan 0.000 0.454 264 N N 2.202 120.761 118.700 -0.236 0.000 2.305 264 N HA -0.081 4.658 4.740 -0.001 0.000 0.232 264 N C 0.697 176.140 175.510 -0.111 0.000 1.274 264 N CA 0.130 53.112 53.050 -0.112 0.000 0.870 264 N CB 0.318 38.775 38.487 -0.049 0.000 1.105 264 N HN 0.558 nan 8.380 nan 0.000 0.436 265 D N 1.017 121.386 120.400 -0.052 0.000 2.123 265 D HA -0.180 4.459 4.640 -0.001 0.000 0.196 265 D C 1.654 177.942 176.300 -0.019 0.000 0.992 265 D CA 1.908 55.890 54.000 -0.031 0.000 0.833 265 D CB -0.395 40.402 40.800 -0.005 0.000 0.954 265 D HN 0.775 nan 8.370 nan 0.000 0.455 266 E N 1.017 121.220 120.200 0.006 0.000 2.072 266 E HA -0.032 4.317 4.350 -0.001 0.000 0.191 266 E C 2.304 178.927 176.600 0.038 0.000 0.985 266 E CA 1.424 57.854 56.400 0.050 0.000 0.801 266 E CB -1.374 28.380 29.700 0.091 0.000 0.750 266 E HN 0.366 nan 8.360 nan 0.000 0.452 267 G N 0.607 109.410 108.800 0.004 0.000 2.402 267 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.216 267 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.216 267 G C 1.896 176.660 174.900 -0.228 0.000 1.162 267 G CA 1.058 46.014 45.100 -0.240 0.000 0.777 267 G HN 0.493 nan 8.290 nan 0.000 0.539 268 K N 0.444 120.694 120.400 -0.251 0.000 2.103 268 K HA -0.053 4.266 4.320 -0.001 0.000 0.207 268 K C 2.896 179.508 176.600 0.021 0.000 1.048 268 K CA 1.271 57.403 56.287 -0.258 0.000 0.930 268 K CB -0.163 32.189 32.500 -0.246 0.000 0.716 268 K HN 0.220 nan 8.250 nan 0.000 0.444 269 S N 1.040 116.748 115.700 0.013 0.000 2.356 269 S HA -0.111 4.359 4.470 -0.001 0.000 0.223 269 S C 1.771 176.410 174.600 0.065 0.000 1.032 269 S CA 0.924 59.157 58.200 0.055 0.000 1.005 269 S CB -0.168 63.052 63.200 0.035 0.000 0.867 269 S HN 0.179 nan 8.310 nan 0.000 0.449 270 L N 0.573 121.800 121.223 0.006 0.000 2.083 270 L HA 0.040 4.379 4.340 -0.001 0.000 0.209 270 L C 1.801 178.686 176.870 0.026 0.000 1.083 270 L CA 1.574 56.397 54.840 -0.029 0.000 0.752 270 L CB -0.635 41.327 42.059 -0.161 0.000 0.899 270 L HN 0.310 nan 8.230 nan 0.000 0.433 271 F N -1.122 118.809 119.950 -0.031 0.000 2.031 271 F HA -0.268 4.258 4.527 -0.000 0.000 0.295 271 F C 2.318 178.210 175.800 0.153 0.000 1.133 271 F CA 2.187 60.238 58.000 0.085 0.000 1.188 271 F CB -0.273 38.833 39.000 0.176 0.000 0.974 271 F HN -0.142 nan 8.300 nan 0.000 0.473 272 V N 0.434 120.624 119.914 0.461 0.000 2.287 272 V HA -0.366 3.753 4.120 -0.001 0.000 0.248 272 V C 2.221 178.472 176.094 0.261 0.000 1.053 272 V CA 2.209 64.708 62.300 0.331 0.000 1.027 272 V CB -0.784 31.169 31.823 0.216 0.000 0.646 272 V HN 0.294 nan 8.190 nan 0.000 0.447 273 K N 0.174 120.676 120.400 0.171 0.000 2.015 273 K HA -0.240 4.079 4.320 -0.001 0.000 0.216 273 K C 2.105 178.760 176.600 0.092 0.000 1.052 273 K CA 2.053 58.403 56.287 0.105 0.000 0.937 273 K CB -0.391 32.145 32.500 0.060 0.000 0.719 273 K HN 0.470 nan 8.250 nan 0.000 0.446 274 N N -0.199 118.544 118.700 0.072 0.000 2.244 274 N HA -0.171 4.568 4.740 -0.001 0.000 0.183 274 N C 1.804 177.352 175.510 0.064 0.000 1.016 274 N CA 1.047 54.107 53.050 0.017 0.000 0.866 274 N CB -0.130 38.309 38.487 -0.079 0.000 0.980 274 N HN 0.247 nan 8.380 nan 0.000 0.430 275 Y N 2.457 122.774 120.300 0.028 0.000 2.133 275 Y HA -0.128 4.421 4.550 -0.001 0.000 0.287 275 Y C 2.276 178.199 175.900 0.038 0.000 1.134 275 Y CA 1.476 59.618 58.100 0.070 0.000 1.133 275 Y CB -0.158 38.425 38.460 0.204 0.000 0.987 275 Y HN -0.091 nan 8.280 nan 0.000 0.502 276 E N 0.337 120.616 120.200 0.132 0.000 2.118 276 E HA -0.275 4.074 4.350 -0.001 0.000 0.195 276 E C 2.083 178.634 176.600 -0.081 0.000 0.992 276 E CA 1.413 57.809 56.400 -0.006 0.000 0.804 276 E CB -0.377 29.375 29.700 0.087 0.000 0.741 276 E HN 0.570 nan 8.360 nan 0.000 0.458 277 Q N 0.596 120.371 119.800 -0.040 0.000 2.045 277 Q HA -0.119 4.221 4.340 -0.001 0.000 0.206 277 Q C 2.017 177.962 176.000 -0.091 0.000 0.991 277 Q CA 2.229 58.000 55.803 -0.053 0.000 0.851 277 Q CB -0.474 28.246 28.738 -0.031 0.000 0.911 277 Q HN 0.271 nan 8.270 nan 0.000 0.418 278 A N -0.420 122.331 122.820 -0.115 0.000 2.070 278 A HA -0.110 4.209 4.320 -0.001 0.000 0.220 278 A C 2.008 179.482 177.584 -0.184 0.000 1.159 278 A CA 1.018 52.979 52.037 -0.127 0.000 0.656 278 A CB -0.550 18.386 19.000 -0.107 0.000 0.800 278 A HN 0.452 nan 8.150 nan 0.000 0.453 279 L N -1.512 119.546 121.223 -0.274 0.000 2.095 279 L HA -0.068 4.271 4.340 -0.001 0.000 0.204 279 L C 2.811 179.577 176.870 -0.174 0.000 1.080 279 L CA 0.966 55.642 54.840 -0.274 0.000 0.759 279 L CB -0.275 41.575 42.059 -0.349 0.000 0.914 279 L HN 0.333 nan 8.230 nan 0.000 0.439 280 R N -0.165 120.252 120.500 -0.139 0.000 2.153 280 R HA -0.067 4.272 4.340 -0.001 0.000 0.218 280 R C 0.715 176.966 176.300 -0.083 0.000 1.072 280 R CA 0.053 56.089 56.100 -0.108 0.000 0.990 280 R CB -0.046 30.199 30.300 -0.091 0.000 0.889 280 R HN 0.288 nan 8.270 nan 0.000 0.452 281 E N 2.308 122.465 120.200 -0.071 0.000 2.480 281 E HA -0.067 4.282 4.350 -0.001 0.000 0.258 281 E C -0.576 176.010 176.600 -0.024 0.000 0.984 281 E CA 0.127 56.503 56.400 -0.041 0.000 0.930 281 E CB 0.609 30.289 29.700 -0.033 0.000 0.936 281 E HN 0.038 nan 8.360 nan 0.000 0.466 282 T N 1.643 116.200 114.554 0.005 0.000 2.743 282 T HA 0.460 4.810 4.350 -0.001 0.000 0.293 282 T C -0.124 174.640 174.700 0.106 0.000 0.945 282 T CA -0.835 61.292 62.100 0.045 0.000 1.030 282 T CB 1.007 69.912 68.868 0.061 0.000 0.912 282 T HN 0.164 nan 8.240 nan 0.000 0.483 291 Y N 0.571 120.860 120.300 -0.018 0.000 2.377 291 Y HA 0.744 5.294 4.550 -0.001 0.000 0.339 291 Y C 0.604 176.486 175.900 -0.030 0.000 1.011 291 Y CA -0.475 57.613 58.100 -0.021 0.000 1.093 291 Y CB 2.606 41.051 38.460 -0.024 0.000 1.201 291 Y HN 0.831 nan 8.280 nan 0.000 0.455 292 V N -1.047 118.912 119.914 0.075 0.000 3.204 292 V HA 0.550 4.669 4.120 -0.001 0.000 0.298 292 V C -0.396 175.692 176.094 -0.011 0.000 1.328 292 V CA -1.388 60.923 62.300 0.018 0.000 1.035 292 V CB 1.217 33.037 31.823 -0.004 0.000 1.095 292 V HN 0.737 nan 8.190 nan 0.000 0.442 293 S N 2.475 118.150 115.700 -0.042 0.000 2.593 293 S HA 0.327 4.797 4.470 -0.001 0.000 0.269 293 S C 0.975 175.523 174.600 -0.086 0.000 1.334 293 S CA -0.434 57.724 58.200 -0.069 0.000 1.015 293 S CB 0.875 64.017 63.200 -0.098 0.000 0.912 293 S HN 0.759 nan 8.310 nan 0.000 0.541 294 M N 0.920 120.454 119.600 -0.109 0.000 2.159 294 M HA -0.049 4.430 4.480 -0.001 0.000 0.263 294 M C 2.278 178.436 176.300 -0.236 0.000 1.063 294 M CA 1.476 56.682 55.300 -0.157 0.000 1.110 294 M CB -1.431 31.067 32.600 -0.169 0.000 1.374 294 M HN 0.961 nan 8.290 nan 0.000 0.411 295 R N -0.425 119.955 120.500 -0.200 0.000 2.096 295 R HA -0.142 4.197 4.340 -0.001 0.000 0.240 295 R C 2.146 178.345 176.300 -0.168 0.000 1.139 295 R CA 2.191 58.177 56.100 -0.191 0.000 0.952 295 R CB -0.067 30.140 30.300 -0.154 0.000 0.854 295 R HN 0.271 nan 8.270 nan 0.000 0.436 296 S N 0.833 116.452 115.700 -0.134 0.000 2.368 296 S HA -0.077 4.392 4.470 -0.001 0.000 0.224 296 S C 1.871 176.424 174.600 -0.078 0.000 1.029 296 S CA 0.983 59.122 58.200 -0.100 0.000 0.988 296 S CB -0.176 62.974 63.200 -0.083 0.000 0.838 296 S HN 0.299 nan 8.310 nan 0.000 0.462 297 L N 0.923 122.096 121.223 -0.083 0.000 2.079 297 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 297 L C 2.101 178.954 176.870 -0.028 0.000 1.081 297 L CA 1.208 56.044 54.840 -0.007 0.000 0.752 297 L CB -0.490 41.612 42.059 0.072 0.000 0.896 297 L HN 0.343 nan 8.230 nan 0.000 0.433 298 I N -0.492 119.891 120.570 -0.312 0.000 2.202 298 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 298 I C 2.459 178.549 176.117 -0.046 0.000 1.091 298 I CA 1.235 62.332 61.300 -0.339 0.000 1.368 298 I CB -0.272 37.431 38.000 -0.495 0.000 1.058 298 I HN 0.149 nan 8.210 nan 0.000 0.410 299 K N 0.430 120.797 120.400 -0.054 0.000 2.113 299 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 299 K C 2.138 178.776 176.600 0.064 0.000 1.047 299 K CA 1.595 57.884 56.287 0.004 0.000 0.928 299 K CB -0.177 32.302 32.500 -0.035 0.000 0.716 299 K HN 0.303 nan 8.250 nan 0.000 0.446 300 M N 0.019 119.659 119.600 0.067 0.000 2.132 300 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 300 M C 2.173 178.578 176.300 0.174 0.000 1.065 300 M CA 1.320 56.690 55.300 0.116 0.000 1.122 300 M CB -0.080 32.574 32.600 0.091 0.000 1.365 300 M HN 0.027 nan 8.290 nan 0.000 0.411 301 E N 1.105 121.421 120.200 0.194 0.000 2.051 301 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 301 E C 1.797 178.516 176.600 0.198 0.000 0.991 301 E CA 1.382 57.911 56.400 0.215 0.000 0.799 301 E CB -0.389 29.494 29.700 0.304 0.000 0.748 301 E HN 0.423 nan 8.360 nan 0.000 0.449 302 L N -0.243 121.087 121.223 0.178 0.000 1.990 302 L HA -0.262 4.078 4.340 -0.001 0.000 0.213 302 L C 2.605 179.572 176.870 0.162 0.000 1.072 302 L CA 1.984 56.917 54.840 0.155 0.000 0.755 302 L CB -0.718 41.415 42.059 0.123 0.000 0.889 302 L HN 0.338 nan 8.230 nan 0.000 0.432 303 H N 0.216 119.330 119.070 0.074 0.000 2.387 303 H HA -0.202 4.353 4.556 -0.001 0.000 0.299 303 H C 2.264 177.636 175.328 0.073 0.000 1.099 303 H CA 1.874 57.961 56.048 0.065 0.000 1.315 303 H CB 0.066 29.860 29.762 0.053 0.000 1.380 303 H HN 0.122 nan 8.280 nan 0.000 0.513 304 K N -0.354 120.122 120.400 0.126 0.000 2.032 304 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 304 K C 2.094 178.713 176.600 0.032 0.000 1.048 304 K CA 1.541 57.896 56.287 0.113 0.000 0.927 304 K CB -0.297 32.341 32.500 0.231 0.000 0.712 304 K HN 0.277 nan 8.250 nan 0.000 0.441 305 L N 2.061 123.329 121.223 0.074 0.000 2.046 305 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 305 L C 1.798 178.592 176.870 -0.126 0.000 1.077 305 L CA 1.805 56.623 54.840 -0.037 0.000 0.747 305 L CB -0.550 41.555 42.059 0.076 0.000 0.896 305 L HN 0.236 nan 8.230 nan 0.000 0.432 306 E N -0.478 119.672 120.200 -0.083 0.000 2.097 306 E HA -0.282 4.067 4.350 -0.001 0.000 0.196 306 E C 2.145 178.636 176.600 -0.182 0.000 1.000 306 E CA 1.697 58.035 56.400 -0.104 0.000 0.804 306 E CB -0.123 29.540 29.700 -0.063 0.000 0.740 306 E HN 0.511 nan 8.360 nan 0.000 0.454 307 K N -0.488 119.767 120.400 -0.241 0.000 2.167 307 K HA -0.133 4.186 4.320 -0.001 0.000 0.203 307 K C 2.103 178.573 176.600 -0.218 0.000 1.052 307 K CA 0.942 57.099 56.287 -0.217 0.000 0.956 307 K CB -0.113 32.262 32.500 -0.208 0.000 0.735 307 K HN 0.155 nan 8.250 nan 0.000 0.451 308 H N 1.075 119.897 119.070 -0.414 0.000 2.353 308 H HA -0.023 4.532 4.556 -0.001 0.000 0.300 308 H C 1.698 176.728 175.328 -0.495 0.000 1.090 308 H CA 1.481 57.183 56.048 -0.578 0.000 1.327 308 H CB -0.070 28.972 29.762 -1.199 0.000 1.383 308 H HN 0.024 nan 8.280 nan 0.000 0.508 309 L N 0.481 121.381 121.223 -0.537 0.000 2.201 309 L HA -0.075 4.264 4.340 -0.001 0.000 0.212 309 L C 1.732 178.396 176.870 -0.344 0.000 1.105 309 L CA 1.120 55.585 54.840 -0.624 0.000 0.775 309 L CB -0.315 41.496 42.059 -0.414 0.000 0.913 309 L HN 0.462 nan 8.230 nan 0.000 0.440 310 I N -2.579 117.850 120.570 -0.234 0.000 3.812 310 I HA 0.346 4.516 4.170 -0.001 0.000 0.319 310 I C 1.045 177.081 176.117 -0.135 0.000 1.353 310 I CA 0.056 61.273 61.300 -0.137 0.000 1.170 310 I CB -0.728 37.219 38.000 -0.089 0.000 1.057 310 I HN 0.129 nan 8.210 nan 0.000 0.411 311 G N 1.667 110.343 108.800 -0.207 0.000 2.338 311 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.296 311 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.296 311 G C 0.390 175.218 174.900 -0.121 0.000 1.040 311 G CA 0.608 45.604 45.100 -0.173 0.000 1.004 311 G HN 0.690 nan 8.290 nan 0.000 0.509 312 E N -1.599 118.524 120.200 -0.129 0.000 2.500 312 E HA 0.059 4.408 4.350 -0.001 0.000 0.217 312 E C 0.742 177.318 176.600 -0.040 0.000 0.848 312 E CA -0.131 56.228 56.400 -0.069 0.000 1.217 312 E CB 0.396 30.061 29.700 -0.059 0.000 1.217 312 E HN 0.405 nan 8.360 nan 0.000 0.573 313 Q N 1.422 121.193 119.800 -0.048 0.000 2.274 313 Q HA 0.295 4.635 4.340 -0.001 0.000 0.260 313 Q C -0.733 175.330 176.000 0.106 0.000 0.974 313 Q CA -0.643 55.179 55.803 0.032 0.000 0.876 313 Q CB 2.251 31.012 28.738 0.038 0.000 1.297 313 Q HN -0.077 nan 8.270 nan 0.000 0.446 314 V N 5.239 125.237 119.914 0.140 0.000 2.479 314 V HA 0.104 4.224 4.120 -0.001 0.000 0.281 314 V C 0.196 176.496 176.094 0.344 0.000 1.031 314 V CA 0.348 62.761 62.300 0.188 0.000 1.038 314 V CB -0.305 31.588 31.823 0.116 0.000 0.981 314 V HN 0.548 nan 8.190 nan 0.000 0.478 315 F N 0.000 119.990 119.950 0.066 0.000 2.286 315 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 315 F CA 0.000 57.947 58.000 -0.088 0.000 1.383 315 F CB 0.000 38.761 39.000 -0.398 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574