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 2ff3_1_B DATA FIRST_RESID 6 DATA SEQUENCE TALVCDNGSG LVKAGFAGDD APRAVFPSIV GRPXXXXXXX XXXXXDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEHGI ITNWDDMEKI WHHTFYNELR VAPEEHPTLL DATA SEQUENCE TEAPLNPKAN REKMTQIMFE TFNVPAMYVA IQAVLSLYAS GRTTGIVLDS DATA SEQUENCE GDGVTHNVPI YEGYALPHAI MRLDLAGRDL TDYLMKILTE RGYSFVTTAE DATA SEQUENCE REIVRDIKEK LCYVALDFEN EMATAASSSS LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPETLFQPS FIGMESAGIH ETTYNSIMKC DIDIRKDLYA NNVMSGGTTM DATA SEQUENCE YPGIADRMQK EITALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WITKQEYDEA GPSIVHRKCF 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.866 174.700 0.276 0.000 1.109 6 T CA 0.000 62.220 62.100 0.200 0.000 1.349 6 T CB 0.000 68.985 68.868 0.194 0.000 0.612 7 A N 4.512 127.456 122.820 0.208 0.000 2.332 7 A HA 0.831 5.154 4.320 0.003 0.000 0.258 7 A C -0.131 177.566 177.584 0.188 0.000 1.087 7 A CA -0.526 51.617 52.037 0.177 0.000 0.802 7 A CB 0.313 19.493 19.000 0.300 0.000 1.042 7 A HN 0.858 nan 8.150 nan 0.000 0.489 8 L N 0.975 122.268 121.223 0.117 0.000 2.331 8 L HA 0.626 4.968 4.340 0.003 0.000 0.275 8 L C -0.857 176.055 176.870 0.070 0.000 1.022 8 L CA -0.925 53.937 54.840 0.037 0.000 0.812 8 L CB 1.758 43.800 42.059 -0.030 0.000 1.257 8 L HN 0.374 nan 8.230 nan 0.000 0.435 9 V N 1.179 121.115 119.914 0.037 0.000 2.443 9 V HA 0.284 4.406 4.120 0.003 0.000 0.293 9 V C -0.751 175.430 176.094 0.146 0.000 1.021 9 V CA -0.530 61.751 62.300 -0.032 0.000 0.848 9 V CB 1.822 33.351 31.823 -0.491 0.000 0.998 9 V HN 0.881 nan 8.190 nan 0.000 0.424 10 C N 4.268 123.628 119.300 0.100 0.000 2.322 10 C HA 0.663 5.126 4.460 0.003 0.000 0.324 10 C C -0.531 174.556 174.990 0.162 0.000 1.249 10 C CA -0.388 58.717 59.018 0.145 0.000 1.453 10 C CB 0.481 28.262 27.740 0.068 0.000 2.145 10 C HN 0.977 nan 8.230 nan 0.000 0.466 11 D N 4.202 124.729 120.400 0.211 0.000 2.472 11 D HA 0.310 4.952 4.640 0.003 0.000 0.234 11 D C -0.373 175.980 176.300 0.090 0.000 1.088 11 D CA -0.009 54.089 54.000 0.164 0.000 0.882 11 D CB 0.350 41.287 40.800 0.228 0.000 1.037 11 D HN 0.669 nan 8.370 nan 0.000 0.520 12 N N 2.179 120.929 118.700 0.084 0.000 2.414 12 N HA 0.549 5.291 4.740 0.003 0.000 0.256 12 N C 0.149 175.655 175.510 -0.008 0.000 1.029 12 N CA -0.504 52.552 53.050 0.009 0.000 0.948 12 N CB 1.784 40.289 38.487 0.030 0.000 1.102 12 N HN 0.385 nan 8.380 nan 0.000 0.496 13 G N -0.151 108.623 108.800 -0.044 0.000 2.597 13 G HA2 0.217 4.179 3.960 0.003 0.000 0.317 13 G HA3 0.217 4.179 3.960 0.003 0.000 0.317 13 G C 0.477 175.354 174.900 -0.038 0.000 1.230 13 G CA -0.617 44.469 45.100 -0.024 0.000 0.996 13 G HN 0.454 nan 8.290 nan 0.000 0.490 14 S N -0.535 115.155 115.700 -0.017 0.000 2.399 14 S HA -0.072 4.400 4.470 0.003 0.000 0.231 14 S C 2.148 176.783 174.600 0.059 0.000 1.022 14 S CA 1.596 59.789 58.200 -0.012 0.000 0.983 14 S CB -0.065 63.103 63.200 -0.053 0.000 0.803 14 S HN 0.823 nan 8.310 nan 0.000 0.480 15 G N -0.308 108.513 108.800 0.035 0.000 2.768 15 G HA2 0.453 4.415 3.960 0.003 0.000 0.201 15 G HA3 0.453 4.415 3.960 0.003 0.000 0.201 15 G C 0.167 175.072 174.900 0.009 0.000 1.089 15 G CA -0.171 44.978 45.100 0.082 0.000 0.787 15 G HN 0.324 nan 8.290 nan 0.000 0.547 16 L N 1.136 122.326 121.223 -0.054 0.000 2.408 16 L HA 0.527 4.869 4.340 0.003 0.000 0.268 16 L C -0.965 175.773 176.870 -0.220 0.000 0.986 16 L CA -1.033 53.727 54.840 -0.132 0.000 0.820 16 L CB 2.986 45.006 42.059 -0.066 0.000 1.303 16 L HN -0.231 nan 8.230 nan 0.000 0.411 17 V N 2.328 121.961 119.914 -0.468 0.000 2.465 17 V HA 0.358 4.480 4.120 0.003 0.000 0.279 17 V C -0.264 175.587 176.094 -0.404 0.000 1.045 17 V CA -0.596 61.383 62.300 -0.535 0.000 0.938 17 V CB 1.471 32.669 31.823 -1.041 0.000 0.986 17 V HN 0.569 nan 8.190 nan 0.000 0.467 18 K N 3.753 124.049 120.400 -0.174 0.000 2.394 18 K HA 0.808 5.130 4.320 0.003 0.000 0.260 18 K C -0.488 176.079 176.600 -0.054 0.000 0.967 18 K CA 0.059 56.261 56.287 -0.141 0.000 0.855 18 K CB 1.905 34.394 32.500 -0.019 0.000 1.101 18 K HN 0.882 nan 8.250 nan 0.000 0.433 19 A N 1.611 124.334 122.820 -0.162 0.000 2.498 19 A HA 0.957 5.279 4.320 0.003 0.000 0.298 19 A C -0.367 177.134 177.584 -0.138 0.000 1.075 19 A CA -0.205 51.830 52.037 -0.004 0.000 0.714 19 A CB 1.752 20.749 19.000 -0.006 0.000 1.299 19 A HN 0.704 nan 8.150 nan 0.000 0.407 20 G N -0.650 108.203 108.800 0.088 0.000 2.364 20 G HA2 0.532 4.494 3.960 0.003 0.000 0.286 20 G HA3 0.532 4.494 3.960 0.003 0.000 0.286 20 G C -1.787 173.066 174.900 -0.079 0.000 1.241 20 G CA -0.603 44.458 45.100 -0.064 0.000 0.887 20 G HN 0.632 nan 8.290 nan 0.000 0.484 21 F N 1.472 121.650 119.950 0.380 0.000 2.458 21 F HA 0.699 5.228 4.527 0.004 0.000 0.336 21 F C 0.945 176.880 175.800 0.225 0.000 1.114 21 F CA -0.297 57.834 58.000 0.217 0.000 0.987 21 F CB 2.046 41.111 39.000 0.109 0.000 1.130 21 F HN 0.656 nan 8.300 nan 0.000 0.458 22 A N 1.933 124.897 122.820 0.240 0.000 2.540 22 A HA 0.421 4.743 4.320 0.003 0.000 0.239 22 A C 1.274 178.934 177.584 0.128 0.000 1.061 22 A CA 0.807 52.888 52.037 0.073 0.000 0.758 22 A CB -0.721 18.324 19.000 0.075 0.000 0.991 22 A HN 1.636 nan 8.150 nan 0.000 0.502 23 G N 1.961 110.801 108.800 0.066 0.000 2.213 23 G HA2 -0.186 3.776 3.960 0.003 0.000 0.236 23 G HA3 -0.186 3.776 3.960 0.003 0.000 0.236 23 G C -0.051 174.932 174.900 0.140 0.000 0.991 23 G CA 0.350 45.501 45.100 0.085 0.000 0.629 23 G HN 0.824 nan 8.290 nan 0.000 0.517 24 D N 0.897 121.450 120.400 0.255 0.000 2.304 24 D HA 0.445 5.087 4.640 0.003 0.000 0.247 24 D C 1.302 177.807 176.300 0.341 0.000 1.089 24 D CA 0.142 54.316 54.000 0.290 0.000 0.910 24 D CB 0.990 42.017 40.800 0.379 0.000 1.199 24 D HN 0.285 nan 8.370 nan 0.000 0.426 25 D N -0.109 120.422 120.400 0.219 0.000 2.363 25 D HA 0.125 4.767 4.640 0.003 0.000 0.220 25 D C -0.107 176.325 176.300 0.220 0.000 0.994 25 D CA -0.086 54.040 54.000 0.211 0.000 0.890 25 D CB 0.138 41.008 40.800 0.117 0.000 0.906 25 D HN 0.272 nan 8.370 nan 0.000 0.530 26 A N 0.068 122.932 122.820 0.073 0.000 2.612 26 A HA 0.588 4.910 4.320 0.003 0.000 0.293 26 A C -2.955 173.962 177.584 -1.111 0.000 1.075 26 A CA -1.478 50.336 52.037 -0.372 0.000 0.680 26 A CB 1.304 20.133 19.000 -0.285 0.000 1.279 26 A HN -0.071 nan 8.150 nan 0.000 0.411 27 P HA 0.231 nan 4.420 nan 0.000 0.271 27 P C 0.011 176.840 177.300 -0.785 0.000 1.216 27 P CA 0.020 62.106 63.100 -1.691 0.000 0.771 27 P CB 0.872 31.595 31.700 -1.628 0.000 0.864 28 R N 1.782 122.003 120.500 -0.465 0.000 2.200 28 R HA 0.208 4.551 4.340 0.003 0.000 0.208 28 R C 0.622 176.818 176.300 -0.172 0.000 1.033 28 R CA 0.479 56.448 56.100 -0.218 0.000 1.000 28 R CB 0.318 30.601 30.300 -0.028 0.000 0.906 28 R HN 0.526 nan 8.270 nan 0.000 0.462 29 A N 0.967 123.672 122.820 -0.193 0.000 2.319 29 A HA 0.552 4.874 4.320 0.003 0.000 0.310 29 A C -0.941 176.625 177.584 -0.030 0.000 1.152 29 A CA -0.484 51.536 52.037 -0.029 0.000 0.783 29 A CB 1.560 20.603 19.000 0.073 0.000 1.184 29 A HN -0.033 nan 8.150 nan 0.000 0.474 30 V N 3.631 123.574 119.914 0.049 0.000 2.482 30 V HA 0.727 4.849 4.120 0.003 0.000 0.295 30 V C -0.939 175.252 176.094 0.162 0.000 1.026 30 V CA -0.373 61.927 62.300 0.001 0.000 0.856 30 V CB 0.686 32.490 31.823 -0.031 0.000 1.001 30 V HN 0.965 nan 8.190 nan 0.000 0.424 31 F N 3.651 123.594 119.950 -0.012 0.000 2.654 31 F HA 0.872 5.401 4.527 0.004 0.000 0.308 31 F C -3.222 172.566 175.800 -0.019 0.000 1.108 31 F CA -3.016 54.982 58.000 -0.004 0.000 0.957 31 F CB 1.448 40.460 39.000 0.020 0.000 1.309 31 F HN 0.235 nan 8.300 nan 0.000 0.446 32 P HA 0.045 nan 4.420 nan 0.000 0.265 32 P C -0.257 177.004 177.300 -0.065 0.000 1.193 32 P CA 0.068 63.166 63.100 -0.003 0.000 0.765 32 P CB 1.051 32.761 31.700 0.016 0.000 0.823 33 S N 3.726 119.327 115.700 -0.166 0.000 4.087 33 S HA 0.321 4.793 4.470 0.003 0.000 0.213 33 S C -0.228 174.176 174.600 -0.327 0.000 1.415 33 S CA -0.402 57.673 58.200 -0.209 0.000 0.893 33 S CB -1.629 61.469 63.200 -0.171 0.000 1.529 33 S HN 0.208 nan 8.310 nan 0.000 0.457 34 I N 2.635 123.022 120.570 -0.306 0.000 2.619 34 I HA 0.447 4.619 4.170 0.003 0.000 0.292 34 I C -0.939 175.038 176.117 -0.233 0.000 1.100 34 I CA -1.037 59.997 61.300 -0.442 0.000 1.043 34 I CB 2.426 40.127 38.000 -0.499 0.000 1.239 34 I HN -0.000 nan 8.210 nan 0.000 0.420 35 V N 3.896 123.688 119.914 -0.203 0.000 2.487 35 V HA 0.703 4.825 4.120 0.003 0.000 0.298 35 V C 0.344 176.397 176.094 -0.068 0.000 1.028 35 V CA -0.477 61.758 62.300 -0.108 0.000 0.860 35 V CB 1.680 33.453 31.823 -0.084 0.000 0.991 35 V HN 0.909 nan 8.190 nan 0.000 0.427 36 G N 4.081 112.875 108.800 -0.009 0.000 2.416 36 G HA2 0.760 4.722 3.960 0.003 0.000 0.329 36 G HA3 0.760 4.722 3.960 0.003 0.000 0.329 36 G C -0.780 174.171 174.900 0.086 0.000 1.173 36 G CA -0.729 44.389 45.100 0.031 0.000 0.929 36 G HN 0.615 nan 8.290 nan 0.000 0.475 37 R N 2.306 122.843 120.500 0.062 0.000 2.686 37 R HA 0.407 4.749 4.340 0.003 0.000 0.283 37 R C -2.449 173.890 176.300 0.065 0.000 0.978 37 R CA -1.557 54.584 56.100 0.068 0.000 0.897 37 R CB 2.440 32.760 30.300 0.033 0.000 1.192 37 R HN 0.330 nan 8.270 nan 0.000 0.457 52 S N -1.088 114.488 115.700 -0.207 0.000 2.537 52 S HA 0.687 5.159 4.470 0.003 0.000 0.271 52 S C -1.656 172.737 174.600 -0.344 0.000 1.148 52 S CA -0.864 57.248 58.200 -0.148 0.000 0.868 52 S CB 1.149 64.298 63.200 -0.084 0.000 1.115 52 S HN 0.140 nan 8.310 nan 0.000 0.461 53 Y N 0.271 120.538 120.300 -0.056 0.000 2.499 53 Y HA 0.753 5.304 4.550 0.003 0.000 0.347 53 Y C -0.345 175.464 175.900 -0.151 0.000 0.987 53 Y CA -0.991 57.058 58.100 -0.085 0.000 1.044 53 Y CB 2.299 40.717 38.460 -0.070 0.000 1.245 53 Y HN 0.683 nan 8.280 nan 0.000 0.461 54 V N 1.939 121.775 119.914 -0.129 0.000 2.656 54 V HA 0.796 4.918 4.120 0.003 0.000 0.307 54 V C 0.408 176.303 176.094 -0.331 0.000 1.051 54 V CA -0.153 61.954 62.300 -0.321 0.000 0.893 54 V CB 1.012 32.460 31.823 -0.625 0.000 0.999 54 V HN 1.109 nan 8.190 nan 0.000 0.426 55 G N 4.266 112.985 108.800 -0.136 0.000 2.514 55 G HA2 -0.257 3.705 3.960 0.003 0.000 0.265 55 G HA3 -0.257 3.705 3.960 0.003 0.000 0.265 55 G C 0.637 175.529 174.900 -0.012 0.000 1.150 55 G CA 0.505 45.609 45.100 0.007 0.000 0.959 55 G HN 0.783 nan 8.290 nan 0.000 0.556 56 D N 0.629 121.041 120.400 0.021 0.000 2.123 56 D HA -0.124 4.518 4.640 0.003 0.000 0.196 56 D C 1.870 178.164 176.300 -0.010 0.000 0.992 56 D CA 1.711 55.720 54.000 0.016 0.000 0.833 56 D CB -0.321 40.501 40.800 0.036 0.000 0.954 56 D HN 0.694 nan 8.370 nan 0.000 0.455 57 E N 0.942 121.138 120.200 -0.007 0.000 2.204 57 E HA -0.082 4.270 4.350 0.003 0.000 0.194 57 E C 2.130 178.688 176.600 -0.070 0.000 0.989 57 E CA 0.788 57.185 56.400 -0.005 0.000 0.824 57 E CB 0.001 29.754 29.700 0.089 0.000 0.756 57 E HN 0.313 nan 8.360 nan 0.000 0.477 58 A N 0.556 123.350 122.820 -0.044 0.000 1.929 58 A HA -0.177 4.145 4.320 0.003 0.000 0.216 58 A C 1.995 179.522 177.584 -0.096 0.000 1.176 58 A CA 1.079 53.073 52.037 -0.073 0.000 0.628 58 A CB -0.266 18.712 19.000 -0.037 0.000 0.816 58 A HN 0.254 nan 8.150 nan 0.000 0.444 59 Q N 0.050 119.810 119.800 -0.068 0.000 2.083 59 Q HA -0.121 4.221 4.340 0.003 0.000 0.198 59 Q C 2.404 178.373 176.000 -0.052 0.000 0.969 59 Q CA 1.742 57.516 55.803 -0.048 0.000 0.838 59 Q CB -0.215 28.510 28.738 -0.021 0.000 0.900 59 Q HN 0.832 nan 8.270 nan 0.000 0.436 60 S N 0.472 116.135 115.700 -0.062 0.000 2.453 60 S HA -0.046 4.426 4.470 0.003 0.000 0.231 60 S C 1.306 175.848 174.600 -0.097 0.000 1.005 60 S CA 0.707 58.870 58.200 -0.062 0.000 0.949 60 S CB 0.035 63.205 63.200 -0.051 0.000 0.774 60 S HN 0.180 nan 8.310 nan 0.000 0.510 61 K N 1.085 121.392 120.400 -0.155 0.000 2.593 61 K HA 0.230 4.552 4.320 0.003 0.000 0.208 61 K C 1.580 178.084 176.600 -0.159 0.000 1.051 61 K CA -0.214 55.950 56.287 -0.205 0.000 1.111 61 K CB 0.328 32.584 32.500 -0.406 0.000 0.849 61 K HN 0.538 nan 8.250 nan 0.000 0.479 62 R N -0.134 120.307 120.500 -0.099 0.000 2.189 62 R HA -0.040 4.302 4.340 0.003 0.000 0.223 62 R C 1.738 178.011 176.300 -0.046 0.000 1.092 62 R CA 1.484 57.545 56.100 -0.065 0.000 0.989 62 R CB -0.461 29.818 30.300 -0.036 0.000 0.876 62 R HN 0.114 nan 8.270 nan 0.000 0.457 63 G N 2.184 110.956 108.800 -0.047 0.000 2.471 63 G HA2 -0.162 3.800 3.960 0.003 0.000 0.219 63 G HA3 -0.162 3.800 3.960 0.003 0.000 0.219 63 G C 1.426 176.307 174.900 -0.032 0.000 1.125 63 G CA 0.849 45.930 45.100 -0.032 0.000 0.775 63 G HN 0.582 nan 8.290 nan 0.000 0.548 64 I N -1.938 118.604 120.570 -0.048 0.000 4.025 64 I HA 0.519 4.691 4.170 0.003 0.000 0.336 64 I C -0.345 175.756 176.117 -0.027 0.000 1.390 64 I CA -0.703 60.574 61.300 -0.037 0.000 1.099 64 I CB 0.311 38.283 38.000 -0.047 0.000 1.049 64 I HN -0.041 nan 8.210 nan 0.000 0.394 65 L N -2.322 118.883 121.223 -0.030 0.000 2.502 65 L HA 0.708 5.050 4.340 0.003 0.000 0.253 65 L C -0.236 176.633 176.870 -0.002 0.000 1.070 65 L CA -0.837 53.999 54.840 -0.007 0.000 0.871 65 L CB 1.109 43.169 42.059 0.001 0.000 1.487 65 L HN -0.090 nan 8.230 nan 0.000 0.408 66 T N 1.111 115.671 114.554 0.009 0.000 2.749 66 T HA 0.692 5.044 4.350 0.003 0.000 0.287 66 T C -0.551 174.153 174.700 0.007 0.000 0.970 66 T CA -0.337 61.769 62.100 0.011 0.000 0.980 66 T CB -0.009 68.868 68.868 0.015 0.000 0.924 66 T HN 0.557 nan 8.240 nan 0.000 0.456 67 L N 5.078 126.304 121.223 0.006 0.000 2.312 67 L HA 0.606 4.948 4.340 0.003 0.000 0.281 67 L C 0.341 177.218 176.870 0.011 0.000 1.070 67 L CA -0.689 54.142 54.840 -0.014 0.000 0.805 67 L CB 1.200 43.246 42.059 -0.021 0.000 1.174 67 L HN 0.564 nan 8.230 nan 0.000 0.434 68 K N 2.429 122.807 120.400 -0.037 0.000 2.464 68 K HA 0.455 4.777 4.320 0.003 0.000 0.253 68 K C -1.698 174.862 176.600 -0.068 0.000 0.933 68 K CA -0.766 55.530 56.287 0.014 0.000 0.801 68 K CB 2.371 34.872 32.500 0.002 0.000 1.271 68 K HN 0.214 nan 8.250 nan 0.000 0.430 69 Y N 2.587 122.839 120.300 -0.080 0.000 2.434 69 Y HA 0.167 4.726 4.550 0.015 0.000 0.341 69 Y C -1.440 174.377 175.900 -0.139 0.000 0.965 69 Y CA -2.057 55.979 58.100 -0.107 0.000 1.205 69 Y CB 0.835 39.228 38.460 -0.111 0.000 1.121 69 Y HN 0.494 nan 8.280 nan 0.000 0.507 70 P HA -0.075 nan 4.420 nan 0.000 0.223 70 P C 0.000 177.177 177.300 -0.205 0.000 1.151 70 P CA 1.300 64.297 63.100 -0.171 0.000 0.787 70 P CB 0.868 32.419 31.700 -0.248 0.000 0.788 71 I N 0.499 120.987 120.570 -0.136 0.000 2.362 71 I HA 0.246 4.418 4.170 0.003 0.000 0.289 71 I C 0.016 176.076 176.117 -0.096 0.000 0.994 71 I CA -0.629 60.590 61.300 -0.134 0.000 1.158 71 I CB 1.713 39.637 38.000 -0.126 0.000 1.315 71 I HN -0.252 nan 8.210 nan 0.000 0.451 72 E N 5.570 125.701 120.200 -0.115 0.000 2.165 72 E HA 0.359 4.711 4.350 0.003 0.000 0.266 72 E C -0.665 175.871 176.600 -0.108 0.000 0.889 72 E CA -0.697 55.588 56.400 -0.192 0.000 0.756 72 E CB 0.905 30.509 29.700 -0.159 0.000 1.131 72 E HN 0.520 nan 8.360 nan 0.000 0.411 73 H N 1.953 121.002 119.070 -0.036 0.000 2.741 73 H HA -0.234 4.317 4.556 -0.009 0.000 0.305 73 H C 1.041 176.388 175.328 0.031 0.000 1.169 73 H CA 1.136 57.174 56.048 -0.016 0.000 1.144 73 H CB -1.414 28.334 29.762 -0.022 0.000 1.397 73 H HN 1.089 nan 8.280 nan 0.000 0.409 74 G N -0.860 107.989 108.800 0.081 0.000 2.205 74 G HA2 -0.300 3.662 3.960 0.003 0.000 0.261 74 G HA3 -0.300 3.662 3.960 0.003 0.000 0.261 74 G C 0.195 175.125 174.900 0.050 0.000 0.980 74 G CA 0.295 45.442 45.100 0.080 0.000 0.632 74 G HN 0.411 nan 8.290 nan 0.000 0.533 75 I N 1.681 122.276 120.570 0.040 0.000 2.377 75 I HA 0.443 4.615 4.170 0.003 0.000 0.293 75 I C 0.989 177.051 176.117 -0.093 0.000 0.987 75 I CA -1.662 59.645 61.300 0.012 0.000 1.185 75 I CB 1.290 39.324 38.000 0.057 0.000 1.341 75 I HN 0.023 nan 8.210 nan 0.000 0.455 76 I N 5.683 126.140 120.570 -0.189 0.000 2.598 76 I HA 0.011 4.183 4.170 0.003 0.000 0.284 76 I C 1.307 177.115 176.117 -0.514 0.000 1.140 76 I CA 0.388 61.400 61.300 -0.481 0.000 1.420 76 I CB 0.568 38.044 38.000 -0.873 0.000 1.387 76 I HN 0.745 nan 8.210 nan 0.000 0.553 77 T N 0.390 114.675 114.554 -0.447 0.000 2.958 77 T HA 0.116 4.468 4.350 0.003 0.000 0.256 77 T C 0.526 175.050 174.700 -0.293 0.000 0.983 77 T CA -0.262 61.667 62.100 -0.285 0.000 0.924 77 T CB 0.149 68.948 68.868 -0.115 0.000 1.136 77 T HN 0.464 nan 8.240 nan 0.000 0.506 78 N N -0.098 118.373 118.700 -0.382 0.000 2.569 78 N HA 0.269 5.011 4.740 0.003 0.000 0.254 78 N C -0.664 174.687 175.510 -0.265 0.000 1.004 78 N CA -0.674 52.242 53.050 -0.222 0.000 0.904 78 N CB 0.938 39.354 38.487 -0.118 0.000 1.165 78 N HN 0.309 nan 8.380 nan 0.000 0.513 79 W N 1.676 122.986 121.300 0.016 0.000 2.476 79 W HA 0.045 4.709 4.660 0.007 0.000 0.281 79 W C 1.527 178.071 176.519 0.041 0.000 1.230 79 W CA 0.021 57.387 57.345 0.036 0.000 1.287 79 W CB 0.369 29.880 29.460 0.084 0.000 1.108 79 W HN 0.447 nan 8.180 nan 0.000 0.567 80 D N 0.416 120.951 120.400 0.225 0.000 2.097 80 D HA -0.181 4.461 4.640 0.003 0.000 0.195 80 D C 1.472 177.821 176.300 0.082 0.000 0.989 80 D CA 1.621 55.707 54.000 0.143 0.000 0.827 80 D CB -0.560 40.300 40.800 0.099 0.000 0.966 80 D HN 0.076 nan 8.370 nan 0.000 0.456 81 D N -0.370 120.040 120.400 0.016 0.000 2.178 81 D HA -0.095 4.547 4.640 0.003 0.000 0.202 81 D C 1.931 178.173 176.300 -0.097 0.000 0.974 81 D CA 0.405 54.382 54.000 -0.040 0.000 0.841 81 D CB -0.181 40.575 40.800 -0.074 0.000 0.953 81 D HN 0.093 nan 8.370 nan 0.000 0.478 82 M N 0.812 120.312 119.600 -0.167 0.000 2.175 82 M HA -0.090 4.392 4.480 0.003 0.000 0.264 82 M C 1.654 177.789 176.300 -0.275 0.000 1.063 82 M CA 1.420 56.474 55.300 -0.411 0.000 1.119 82 M CB -0.121 32.107 32.600 -0.620 0.000 1.377 82 M HN -0.081 nan 8.290 nan 0.000 0.415 83 E N -0.423 119.864 120.200 0.146 0.000 2.118 83 E HA -0.236 4.116 4.350 0.003 0.000 0.195 83 E C 1.939 178.824 176.600 0.476 0.000 0.992 83 E CA 1.312 58.016 56.400 0.506 0.000 0.804 83 E CB -0.124 29.826 29.700 0.417 0.000 0.741 83 E HN 0.552 nan 8.360 nan 0.000 0.458 84 K N 0.381 120.920 120.400 0.231 0.000 2.057 84 K HA -0.111 4.211 4.320 0.003 0.000 0.206 84 K C 2.184 178.912 176.600 0.213 0.000 1.050 84 K CA 0.750 57.159 56.287 0.203 0.000 0.935 84 K CB -0.063 32.480 32.500 0.072 0.000 0.715 84 K HN 0.119 nan 8.250 nan 0.000 0.439 85 I N 0.462 121.069 120.570 0.062 0.000 2.118 85 I HA -0.297 3.875 4.170 0.003 0.000 0.241 85 I C 2.285 178.479 176.117 0.129 0.000 1.070 85 I CA 1.570 62.891 61.300 0.034 0.000 1.327 85 I CB -1.065 36.800 38.000 -0.225 0.000 1.034 85 I HN 0.320 nan 8.210 nan 0.000 0.405 86 W N 0.649 121.981 121.300 0.054 0.000 2.381 86 W HA -0.195 4.469 4.660 0.007 0.000 0.301 86 W C 2.793 179.114 176.519 -0.331 0.000 1.205 86 W CA 1.388 58.550 57.345 -0.306 0.000 1.285 86 W CB -1.546 27.709 29.460 -0.343 0.000 1.133 86 W HN 0.371 nan 8.180 nan 0.000 0.521 87 H N -1.344 117.967 119.070 0.402 0.000 2.319 87 H HA -0.250 4.307 4.556 0.003 0.000 0.299 87 H C 2.286 177.869 175.328 0.425 0.000 1.092 87 H CA 2.726 59.143 56.048 0.616 0.000 1.302 87 H CB -0.445 29.706 29.762 0.648 0.000 1.373 87 H HN 0.104 nan 8.280 nan 0.000 0.497 88 H N -0.773 118.493 119.070 0.327 0.000 2.353 88 H HA -0.111 4.448 4.556 0.004 0.000 0.300 88 H C 2.117 177.434 175.328 -0.018 0.000 1.090 88 H CA 2.256 58.384 56.048 0.133 0.000 1.327 88 H CB -0.334 29.445 29.762 0.029 0.000 1.383 88 H HN 0.339 nan 8.280 nan 0.000 0.508 89 T N 0.117 114.682 114.554 0.018 0.000 2.635 89 T HA -0.199 4.153 4.350 0.003 0.000 0.267 89 T C 1.806 176.367 174.700 -0.231 0.000 1.040 89 T CA 1.868 63.910 62.100 -0.096 0.000 1.156 89 T CB -0.612 68.184 68.868 -0.119 0.000 0.863 89 T HN 0.294 nan 8.240 nan 0.000 0.430 90 F N -0.522 119.312 119.950 -0.194 0.000 2.075 90 F HA -0.067 4.463 4.527 0.005 0.000 0.297 90 F C 2.255 177.782 175.800 -0.454 0.000 1.113 90 F CA 1.069 58.821 58.000 -0.413 0.000 1.218 90 F CB -0.341 38.276 39.000 -0.640 0.000 0.984 90 F HN 0.178 nan 8.300 nan 0.000 0.472 91 Y N -0.783 119.498 120.300 -0.032 0.000 2.389 91 Y HA 0.009 4.560 4.550 0.003 0.000 0.292 91 Y C 1.877 177.703 175.900 -0.122 0.000 1.117 91 Y CA 0.975 59.026 58.100 -0.081 0.000 1.195 91 Y CB -0.430 37.944 38.460 -0.143 0.000 1.076 91 Y HN -0.005 nan 8.280 nan 0.000 0.548 92 N N -0.919 117.711 118.700 -0.117 0.000 2.402 92 N HA -0.069 4.673 4.740 0.003 0.000 0.174 92 N C 1.393 176.704 175.510 -0.332 0.000 1.027 92 N CA 0.644 53.520 53.050 -0.290 0.000 0.891 92 N CB 0.271 38.390 38.487 -0.612 0.000 1.016 92 N HN 0.192 nan 8.380 nan 0.000 0.439 93 E N 0.817 120.794 120.200 -0.371 0.000 2.083 93 E HA 0.125 4.477 4.350 0.003 0.000 0.193 93 E C 1.920 178.445 176.600 -0.125 0.000 0.950 93 E CA 0.444 56.688 56.400 -0.261 0.000 0.849 93 E CB -0.028 29.504 29.700 -0.279 0.000 0.827 93 E HN 0.252 nan 8.360 nan 0.000 0.465 94 L N 0.282 121.430 121.223 -0.125 0.000 2.341 94 L HA 0.121 4.463 4.340 0.003 0.000 0.214 94 L C 0.270 177.154 176.870 0.023 0.000 1.115 94 L CA 0.176 54.965 54.840 -0.086 0.000 0.820 94 L CB -0.204 41.704 42.059 -0.252 0.000 0.944 94 L HN 0.072 nan 8.230 nan 0.000 0.452 95 R N 0.263 120.747 120.500 -0.027 0.000 3.209 95 R HA -0.126 4.216 4.340 0.003 0.000 0.252 95 R C -0.652 175.656 176.300 0.013 0.000 0.958 95 R CA 0.438 56.542 56.100 0.006 0.000 0.651 95 R CB -2.092 28.229 30.300 0.035 0.000 1.142 95 R HN 0.328 nan 8.270 nan 0.000 0.441 96 V N -3.196 116.671 119.914 -0.079 0.000 3.019 96 V HA 0.928 5.050 4.120 0.003 0.000 0.317 96 V C 0.317 176.287 176.094 -0.205 0.000 1.094 96 V CA -0.649 61.611 62.300 -0.067 0.000 1.000 96 V CB 2.285 34.014 31.823 -0.157 0.000 1.060 96 V HN 0.258 nan 8.190 nan 0.000 0.443 97 A N 3.136 125.926 122.820 -0.050 0.000 2.316 97 A HA 0.681 5.003 4.320 0.003 0.000 0.311 97 A C -1.159 176.336 177.584 -0.150 0.000 1.339 97 A CA -1.530 50.440 52.037 -0.112 0.000 0.960 97 A CB 0.224 19.224 19.000 0.000 0.000 1.152 97 A HN 0.806 nan 8.150 nan 0.000 0.547 98 P HA -0.229 nan 4.420 nan 0.000 0.219 98 P C 1.054 178.153 177.300 -0.336 0.000 1.146 98 P CA 1.311 64.016 63.100 -0.660 0.000 0.808 98 P CB 0.183 31.073 31.700 -1.349 0.000 0.779 99 E N 0.697 120.778 120.200 -0.199 0.000 2.463 99 E HA -0.195 4.157 4.350 0.003 0.000 0.201 99 E C 1.382 177.884 176.600 -0.164 0.000 1.045 99 E CA 1.073 57.394 56.400 -0.132 0.000 0.872 99 E CB -0.417 29.248 29.700 -0.058 0.000 0.797 99 E HN 0.253 nan 8.360 nan 0.000 0.538 100 E N 0.119 120.181 120.200 -0.231 0.000 2.452 100 E HA 0.043 4.395 4.350 0.003 0.000 0.197 100 E C -0.273 175.983 176.600 -0.573 0.000 1.022 100 E CA 0.177 56.334 56.400 -0.406 0.000 0.890 100 E CB 0.335 29.724 29.700 -0.518 0.000 0.918 100 E HN 0.276 nan 8.360 nan 0.000 0.496 101 H N 0.043 119.000 119.070 -0.189 0.000 2.547 101 H HA 0.314 4.872 4.556 0.004 0.000 0.342 101 H C -2.428 172.732 175.328 -0.280 0.000 1.048 101 H CA -2.593 53.341 56.048 -0.191 0.000 1.204 101 H CB 1.402 31.089 29.762 -0.125 0.000 1.493 101 H HN -0.047 nan 8.280 nan 0.000 0.511 102 P HA 0.022 nan 4.420 nan 0.000 0.268 102 P C -0.346 176.741 177.300 -0.355 0.000 1.204 102 P CA 0.268 62.995 63.100 -0.621 0.000 0.768 102 P CB 0.597 31.503 31.700 -1.324 0.000 0.842 103 T N 4.147 118.600 114.554 -0.169 0.000 2.809 103 T HA 0.405 4.757 4.350 0.003 0.000 0.284 103 T C -0.373 174.532 174.700 0.341 0.000 0.992 103 T CA -0.484 61.664 62.100 0.080 0.000 0.957 103 T CB 0.411 69.274 68.868 -0.009 0.000 0.942 103 T HN 0.231 nan 8.240 nan 0.000 0.439 104 L N 5.394 126.859 121.223 0.402 0.000 2.265 104 L HA 0.628 4.971 4.340 0.003 0.000 0.288 104 L C -1.130 175.831 176.870 0.151 0.000 1.058 104 L CA -0.543 54.497 54.840 0.335 0.000 0.809 104 L CB 0.299 42.482 42.059 0.208 0.000 1.179 104 L HN 0.561 nan 8.230 nan 0.000 0.429 105 L N 3.710 125.017 121.223 0.139 0.000 2.322 105 L HA 0.653 4.995 4.340 0.003 0.000 0.269 105 L C 0.217 177.155 176.870 0.113 0.000 1.012 105 L CA -0.701 54.200 54.840 0.101 0.000 0.815 105 L CB 2.164 44.264 42.059 0.067 0.000 1.295 105 L HN 0.615 nan 8.230 nan 0.000 0.438 106 T N -1.790 112.833 114.554 0.114 0.000 2.940 106 T HA 0.684 5.036 4.350 0.003 0.000 0.288 106 T C -0.703 174.060 174.700 0.106 0.000 1.033 106 T CA -0.744 61.412 62.100 0.093 0.000 1.033 106 T CB 2.055 70.966 68.868 0.072 0.000 1.079 106 T HN 0.760 nan 8.240 nan 0.000 0.496 107 E N 0.603 120.849 120.200 0.077 0.000 2.393 107 E HA 0.659 5.011 4.350 0.003 0.000 0.273 107 E C -0.747 175.871 176.600 0.029 0.000 0.918 107 E CA -1.624 54.821 56.400 0.075 0.000 0.773 107 E CB 1.759 31.512 29.700 0.087 0.000 1.275 107 E HN 0.862 nan 8.360 nan 0.000 0.451 108 A N 1.767 124.600 122.820 0.020 0.000 2.366 108 A HA 0.446 4.768 4.320 0.003 0.000 0.249 108 A C -2.240 175.277 177.584 -0.112 0.000 1.084 108 A CA -1.182 50.826 52.037 -0.049 0.000 0.794 108 A CB -0.476 18.524 19.000 -0.000 0.000 1.034 108 A HN 0.489 nan 8.150 nan 0.000 0.491 109 P HA 0.275 nan 4.420 nan 0.000 0.268 109 P C -0.065 177.144 177.300 -0.152 0.000 1.204 109 P CA 0.270 63.213 63.100 -0.261 0.000 0.768 109 P CB 0.153 31.556 31.700 -0.495 0.000 0.842 110 L N -1.309 119.887 121.223 -0.046 0.000 3.865 110 L HA -0.271 4.071 4.340 0.003 0.000 0.408 110 L C 0.418 177.313 176.870 0.042 0.000 1.209 110 L CA -0.068 54.780 54.840 0.013 0.000 0.940 110 L CB -2.186 39.889 42.059 0.026 0.000 1.971 110 L HN 0.464 nan 8.230 nan 0.000 0.899 111 N N 1.944 120.673 118.700 0.047 0.000 2.440 111 N HA 0.225 4.967 4.740 0.003 0.000 0.265 111 N C -2.021 173.554 175.510 0.109 0.000 1.239 111 N CA -0.920 52.182 53.050 0.086 0.000 0.909 111 N CB 0.647 39.192 38.487 0.096 0.000 1.066 111 N HN 0.004 nan 8.380 nan 0.000 0.474 112 P HA -0.024 nan 4.420 nan 0.000 0.265 112 P C 0.463 177.856 177.300 0.155 0.000 1.187 112 P CA -0.106 63.068 63.100 0.123 0.000 0.766 112 P CB 0.559 32.339 31.700 0.134 0.000 0.820 113 K N 2.415 122.896 120.400 0.136 0.000 2.063 113 K HA -0.151 4.171 4.320 0.003 0.000 0.208 113 K C 1.860 178.618 176.600 0.264 0.000 1.048 113 K CA 1.951 58.368 56.287 0.217 0.000 0.928 113 K CB -1.189 31.323 32.500 0.020 0.000 0.713 113 K HN 0.508 nan 8.250 nan 0.000 0.442 114 A N 1.901 124.823 122.820 0.170 0.000 1.933 114 A HA -0.203 4.119 4.320 0.003 0.000 0.218 114 A C 1.947 179.617 177.584 0.142 0.000 1.175 114 A CA 1.848 53.967 52.037 0.137 0.000 0.628 114 A CB -0.620 18.444 19.000 0.107 0.000 0.814 114 A HN 0.340 nan 8.150 nan 0.000 0.444 115 N N -0.120 118.722 118.700 0.238 0.000 2.120 115 N HA -0.141 4.601 4.740 0.003 0.000 0.188 115 N C 1.819 177.508 175.510 0.299 0.000 1.024 115 N CA 1.631 54.914 53.050 0.388 0.000 0.852 115 N CB -0.336 38.415 38.487 0.439 0.000 1.003 115 N HN 0.534 nan 8.380 nan 0.000 0.424 116 R N 0.830 121.456 120.500 0.211 0.000 2.091 116 R HA -0.098 4.244 4.340 0.003 0.000 0.238 116 R C 1.856 178.180 176.300 0.041 0.000 1.136 116 R CA 1.289 57.463 56.100 0.123 0.000 0.959 116 R CB -0.377 29.965 30.300 0.069 0.000 0.856 116 R HN 0.463 nan 8.270 nan 0.000 0.437 117 E N 0.510 120.724 120.200 0.023 0.000 2.077 117 E HA -0.158 4.195 4.350 0.003 0.000 0.193 117 E C 2.034 178.625 176.600 -0.016 0.000 0.989 117 E CA 0.717 57.116 56.400 -0.002 0.000 0.800 117 E CB 0.065 29.790 29.700 0.043 0.000 0.746 117 E HN 0.053 nan 8.360 nan 0.000 0.452 118 K N 0.915 121.246 120.400 -0.115 0.000 2.026 118 K HA -0.102 4.220 4.320 0.003 0.000 0.208 118 K C 2.037 178.524 176.600 -0.188 0.000 1.048 118 K CA 1.138 57.208 56.287 -0.363 0.000 0.929 118 K CB -0.401 31.482 32.500 -1.030 0.000 0.713 118 K HN 0.146 nan 8.250 nan 0.000 0.439 119 M N 0.379 120.003 119.600 0.041 0.000 2.082 119 M HA -0.218 4.264 4.480 0.003 0.000 0.258 119 M C 1.768 178.080 176.300 0.019 0.000 1.069 119 M CA 2.038 57.473 55.300 0.224 0.000 1.102 119 M CB -0.233 32.547 32.600 0.301 0.000 1.336 119 M HN 0.108 nan 8.290 nan 0.000 0.404 120 T N -0.358 114.206 114.554 0.017 0.000 2.708 120 T HA -0.236 4.116 4.350 0.003 0.000 0.266 120 T C 1.592 176.284 174.700 -0.013 0.000 1.037 120 T CA 1.675 63.784 62.100 0.015 0.000 1.146 120 T CB -0.325 68.618 68.868 0.124 0.000 0.865 120 T HN 0.525 nan 8.240 nan 0.000 0.435 121 Q N 0.408 120.238 119.800 0.051 0.000 2.030 121 Q HA -0.115 4.227 4.340 0.003 0.000 0.204 121 Q C 2.335 178.342 176.000 0.012 0.000 0.986 121 Q CA 1.568 57.417 55.803 0.077 0.000 0.843 121 Q CB -0.338 28.458 28.738 0.096 0.000 0.904 121 Q HN 0.525 nan 8.270 nan 0.000 0.420 122 I N 0.289 120.880 120.570 0.035 0.000 2.163 122 I HA -0.333 3.839 4.170 0.003 0.000 0.243 122 I C 2.506 178.674 176.117 0.086 0.000 1.085 122 I CA 0.959 62.324 61.300 0.108 0.000 1.347 122 I CB -0.296 37.894 38.000 0.317 0.000 1.044 122 I HN 0.376 nan 8.210 nan 0.000 0.408 123 M N -0.269 119.298 119.600 -0.055 0.000 2.080 123 M HA -0.209 4.273 4.480 0.003 0.000 0.260 123 M C 2.404 178.558 176.300 -0.243 0.000 1.068 123 M CA 2.111 57.310 55.300 -0.168 0.000 1.109 123 M CB -1.094 31.233 32.600 -0.456 0.000 1.342 123 M HN 0.150 nan 8.290 nan 0.000 0.405 124 F N 0.296 120.099 119.950 -0.245 0.000 2.234 124 F HA -0.069 4.460 4.527 0.004 0.000 0.296 124 F C 2.414 178.111 175.800 -0.171 0.000 1.089 124 F CA 1.052 58.860 58.000 -0.321 0.000 1.343 124 F CB -0.460 38.045 39.000 -0.825 0.000 1.040 124 F HN 0.265 nan 8.300 nan 0.000 0.498 125 E N -1.126 119.098 120.200 0.041 0.000 2.216 125 E HA -0.038 4.314 4.350 0.003 0.000 0.192 125 E C 1.913 178.512 176.600 -0.003 0.000 0.973 125 E CA 1.265 57.701 56.400 0.061 0.000 0.851 125 E CB -0.024 29.732 29.700 0.094 0.000 0.804 125 E HN 0.252 nan 8.360 nan 0.000 0.477 126 T N 0.184 114.698 114.554 -0.067 0.000 2.837 126 T HA 0.028 4.380 4.350 0.003 0.000 0.248 126 T C 1.286 175.803 174.700 -0.305 0.000 1.033 126 T CA 0.679 62.632 62.100 -0.246 0.000 1.150 126 T CB -0.167 68.448 68.868 -0.422 0.000 0.865 126 T HN 0.054 nan 8.240 nan 0.000 0.425 127 F N 1.466 121.448 119.950 0.053 0.000 2.776 127 F HA 0.347 4.875 4.527 0.003 0.000 0.300 127 F C 1.285 177.023 175.800 -0.102 0.000 1.116 127 F CA -0.290 57.704 58.000 -0.010 0.000 1.375 127 F CB -0.340 38.632 39.000 -0.048 0.000 1.109 127 F HN 0.183 nan 8.300 nan 0.000 0.585 128 N N 1.663 120.395 118.700 0.053 0.000 2.727 128 N HA -0.188 4.554 4.740 0.003 0.000 0.249 128 N C -0.249 175.248 175.510 -0.021 0.000 1.048 128 N CA 0.160 53.231 53.050 0.034 0.000 0.714 128 N CB -0.767 37.741 38.487 0.036 0.000 0.959 128 N HN 0.166 nan 8.380 nan 0.000 0.544 129 V N -1.579 118.263 119.914 -0.119 0.000 2.872 129 V HA 0.203 4.325 4.120 0.003 0.000 0.307 129 V C -0.744 175.303 176.094 -0.079 0.000 1.072 129 V CA -0.625 61.551 62.300 -0.206 0.000 1.148 129 V CB 0.924 32.528 31.823 -0.366 0.000 0.954 129 V HN 0.081 nan 8.190 nan 0.000 0.490 130 P HA 0.204 nan 4.420 nan 0.000 0.225 130 P C 0.301 177.645 177.300 0.074 0.000 1.156 130 P CA 1.544 64.640 63.100 -0.006 0.000 0.787 130 P CB 0.340 31.976 31.700 -0.105 0.000 0.802 131 A N -0.587 122.197 122.820 -0.058 0.000 2.605 131 A HA 0.751 5.073 4.320 0.003 0.000 0.294 131 A C -0.910 176.607 177.584 -0.112 0.000 1.062 131 A CA -0.613 51.421 52.037 -0.006 0.000 0.682 131 A CB 1.119 19.947 19.000 -0.288 0.000 1.278 131 A HN 0.106 nan 8.150 nan 0.000 0.410 132 M N 0.246 119.971 119.600 0.208 0.000 2.721 132 M HA 0.914 5.396 4.480 0.003 0.000 0.271 132 M C -1.681 174.993 176.300 0.624 0.000 1.259 132 M CA -0.567 54.894 55.300 0.268 0.000 0.835 132 M CB 1.877 34.338 32.600 -0.232 0.000 1.689 132 M HN 1.102 nan 8.290 nan 0.000 0.470 133 Y N 0.166 120.676 120.300 0.351 0.000 2.558 133 Y HA 0.728 5.280 4.550 0.003 0.000 0.333 133 Y C -2.161 173.824 175.900 0.141 0.000 1.125 133 Y CA -0.746 57.483 58.100 0.215 0.000 1.039 133 Y CB 2.140 40.684 38.460 0.141 0.000 1.331 133 Y HN 0.721 nan 8.280 nan 0.000 0.456 134 V N 4.264 124.052 119.914 -0.211 0.000 2.487 134 V HA 0.914 5.036 4.120 0.003 0.000 0.298 134 V C -0.522 175.529 176.094 -0.072 0.000 1.028 134 V CA -0.411 61.852 62.300 -0.060 0.000 0.860 134 V CB 1.202 32.993 31.823 -0.052 0.000 0.991 134 V HN 0.878 nan 8.190 nan 0.000 0.427 135 A N 4.901 127.791 122.820 0.116 0.000 2.374 135 A HA 0.869 5.191 4.320 0.003 0.000 0.317 135 A C -0.545 177.083 177.584 0.073 0.000 1.094 135 A CA -0.769 51.359 52.037 0.151 0.000 0.765 135 A CB 0.974 20.110 19.000 0.225 0.000 1.268 135 A HN 0.789 nan 8.150 nan 0.000 0.438 136 I N 2.087 122.689 120.570 0.053 0.000 2.598 136 I HA -0.042 4.130 4.170 0.003 0.000 0.284 136 I C 1.420 177.515 176.117 -0.036 0.000 1.140 136 I CA 0.141 61.444 61.300 0.004 0.000 1.420 136 I CB 0.852 38.849 38.000 -0.005 0.000 1.387 136 I HN 0.900 nan 8.210 nan 0.000 0.553 137 Q N 4.726 124.508 119.800 -0.030 0.000 2.030 137 Q HA -0.233 4.109 4.340 0.003 0.000 0.204 137 Q C 2.302 178.265 176.000 -0.062 0.000 0.986 137 Q CA 2.219 58.005 55.803 -0.028 0.000 0.843 137 Q CB -0.166 28.570 28.738 -0.003 0.000 0.904 137 Q HN 0.912 nan 8.270 nan 0.000 0.420 138 A N 0.146 122.918 122.820 -0.080 0.000 1.933 138 A HA -0.150 4.172 4.320 0.003 0.000 0.218 138 A C 2.334 179.820 177.584 -0.164 0.000 1.175 138 A CA 1.432 53.413 52.037 -0.094 0.000 0.628 138 A CB -0.703 18.246 19.000 -0.085 0.000 0.814 138 A HN 0.230 nan 8.150 nan 0.000 0.444 139 V N 0.181 119.960 119.914 -0.225 0.000 2.343 139 V HA -0.256 3.866 4.120 0.003 0.000 0.247 139 V C 2.545 178.258 176.094 -0.635 0.000 1.051 139 V CA 1.886 63.916 62.300 -0.450 0.000 1.036 139 V CB -0.799 30.765 31.823 -0.433 0.000 0.654 139 V HN 0.577 nan 8.190 nan 0.000 0.451 140 L N -0.238 120.775 121.223 -0.350 0.000 2.042 140 L HA -0.181 4.161 4.340 0.003 0.000 0.210 140 L C 2.638 179.439 176.870 -0.116 0.000 1.076 140 L CA 1.699 56.420 54.840 -0.200 0.000 0.749 140 L CB -0.685 41.322 42.059 -0.088 0.000 0.893 140 L HN 0.301 nan 8.230 nan 0.000 0.432 141 S N -0.033 115.607 115.700 -0.099 0.000 2.368 141 S HA -0.174 4.298 4.470 0.003 0.000 0.225 141 S C 1.858 176.432 174.600 -0.043 0.000 1.030 141 S CA 1.206 59.383 58.200 -0.040 0.000 0.999 141 S CB -0.275 62.910 63.200 -0.026 0.000 0.844 141 S HN 0.235 nan 8.310 nan 0.000 0.459 142 L N 0.821 121.977 121.223 -0.112 0.000 2.017 142 L HA -0.068 4.274 4.340 0.003 0.000 0.208 142 L C 1.902 178.794 176.870 0.036 0.000 1.073 142 L CA 1.698 56.494 54.840 -0.073 0.000 0.745 142 L CB -0.681 41.295 42.059 -0.138 0.000 0.894 142 L HN 0.414 nan 8.230 nan 0.000 0.432 143 Y N -0.850 119.410 120.300 -0.068 0.000 2.165 143 Y HA -0.328 4.225 4.550 0.005 0.000 0.286 143 Y C 2.519 178.382 175.900 -0.061 0.000 1.155 143 Y CA 0.404 58.455 58.100 -0.082 0.000 1.164 143 Y CB -0.506 37.887 38.460 -0.112 0.000 0.978 143 Y HN 0.376 nan 8.280 nan 0.000 0.513 144 A N 0.056 122.944 122.820 0.114 0.000 1.972 144 A HA -0.216 4.106 4.320 0.003 0.000 0.219 144 A C 2.202 179.818 177.584 0.054 0.000 1.169 144 A CA 1.852 53.928 52.037 0.066 0.000 0.635 144 A CB -0.856 18.180 19.000 0.061 0.000 0.810 144 A HN 0.478 nan 8.150 nan 0.000 0.446 145 S N -1.407 114.323 115.700 0.050 0.000 2.650 145 S HA 0.372 4.844 4.470 0.003 0.000 0.219 145 S C 1.198 175.820 174.600 0.035 0.000 0.960 145 S CA 0.886 59.110 58.200 0.039 0.000 0.925 145 S CB -0.673 62.546 63.200 0.031 0.000 0.775 145 S HN 1.965 nan 8.310 nan 0.000 0.525 146 G N 0.904 109.728 108.800 0.040 0.000 2.256 146 G HA2 -0.246 3.716 3.960 0.003 0.000 0.272 146 G HA3 -0.246 3.716 3.960 0.003 0.000 0.272 146 G C -0.139 174.774 174.900 0.022 0.000 1.076 146 G CA 0.014 45.127 45.100 0.021 0.000 0.882 146 G HN 0.658 nan 8.290 nan 0.000 0.497 147 R N -1.374 119.156 120.500 0.051 0.000 2.725 147 R HA 0.675 5.017 4.340 0.003 0.000 0.277 147 R C 1.363 177.712 176.300 0.082 0.000 0.987 147 R CA -0.093 56.033 56.100 0.043 0.000 0.901 147 R CB 1.261 31.581 30.300 0.034 0.000 1.207 147 R HN 0.314 nan 8.270 nan 0.000 0.463 148 T N -3.013 111.558 114.554 0.028 0.000 2.971 148 T HA 0.173 4.525 4.350 0.003 0.000 0.252 148 T C 0.377 175.058 174.700 -0.031 0.000 1.022 148 T CA 0.181 62.296 62.100 0.025 0.000 0.980 148 T CB 0.530 69.364 68.868 -0.056 0.000 1.044 148 T HN 0.381 nan 8.240 nan 0.000 0.501 149 T N 1.066 115.603 114.554 -0.028 0.000 2.848 149 T HA 0.730 5.082 4.350 0.003 0.000 0.285 149 T C -0.215 174.499 174.700 0.024 0.000 0.995 149 T CA -0.220 61.877 62.100 -0.005 0.000 0.970 149 T CB 1.568 70.431 68.868 -0.008 0.000 0.976 149 T HN 0.722 nan 8.240 nan 0.000 0.441 150 G N 1.543 110.360 108.800 0.028 0.000 2.313 150 G HA2 0.470 4.432 3.960 0.003 0.000 0.296 150 G HA3 0.470 4.432 3.960 0.003 0.000 0.296 150 G C -2.125 172.771 174.900 -0.006 0.000 1.356 150 G CA -0.808 44.302 45.100 0.016 0.000 0.833 150 G HN 0.836 nan 8.290 nan 0.000 0.552 151 I N 0.737 121.296 120.570 -0.018 0.000 2.389 151 I HA 0.652 4.824 4.170 0.003 0.000 0.288 151 I C -0.574 175.529 176.117 -0.024 0.000 0.999 151 I CA -1.011 60.267 61.300 -0.036 0.000 1.129 151 I CB 1.537 39.498 38.000 -0.065 0.000 1.288 151 I HN 0.315 nan 8.210 nan 0.000 0.444 152 V N 7.960 127.857 119.914 -0.029 0.000 2.439 152 V HA 0.276 4.398 4.120 0.003 0.000 0.282 152 V C -0.188 175.902 176.094 -0.007 0.000 1.039 152 V CA -0.613 61.675 62.300 -0.019 0.000 0.913 152 V CB 1.519 33.321 31.823 -0.034 0.000 0.983 152 V HN 0.549 nan 8.190 nan 0.000 0.460 153 L N 4.627 125.851 121.223 0.002 0.000 2.262 153 L HA 0.585 4.927 4.340 0.003 0.000 0.288 153 L C -0.602 176.275 176.870 0.012 0.000 1.035 153 L CA 0.202 55.045 54.840 0.004 0.000 0.820 153 L CB 1.052 43.110 42.059 -0.001 0.000 1.204 153 L HN 0.635 nan 8.230 nan 0.000 0.424 154 D N 2.787 123.204 120.400 0.029 0.000 2.414 154 D HA 0.420 5.062 4.640 0.003 0.000 0.232 154 D C -1.276 175.048 176.300 0.040 0.000 1.070 154 D CA 0.152 54.175 54.000 0.039 0.000 0.839 154 D CB 1.471 42.304 40.800 0.054 0.000 1.079 154 D HN 0.393 nan 8.370 nan 0.000 0.521 155 S N 2.409 118.120 115.700 0.018 0.000 2.707 155 S HA 0.736 5.208 4.470 0.003 0.000 0.303 155 S C 0.182 174.785 174.600 0.006 0.000 1.132 155 S CA -0.436 57.767 58.200 0.004 0.000 1.046 155 S CB 0.823 64.016 63.200 -0.012 0.000 1.004 155 S HN 0.494 nan 8.310 nan 0.000 0.483 156 G N 2.658 111.463 108.800 0.009 0.000 3.410 156 G HA2 0.253 4.215 3.960 0.003 0.000 0.189 156 G HA3 0.253 4.215 3.960 0.003 0.000 0.189 156 G C 0.160 175.056 174.900 -0.006 0.000 1.404 156 G CA 0.029 45.130 45.100 0.002 0.000 0.898 156 G HN 0.618 nan 8.290 nan 0.000 0.650 157 D N -1.654 118.740 120.400 -0.010 0.000 2.338 157 D HA 0.169 4.811 4.640 0.003 0.000 0.208 157 D C 2.101 178.376 176.300 -0.042 0.000 0.997 157 D CA 1.282 55.269 54.000 -0.022 0.000 0.880 157 D CB 0.205 40.994 40.800 -0.018 0.000 0.980 157 D HN 0.358 nan 8.370 nan 0.000 0.509 158 G N -0.509 108.269 108.800 -0.037 0.000 2.747 158 G HA2 0.309 4.271 3.960 0.003 0.000 0.202 158 G HA3 0.309 4.271 3.960 0.003 0.000 0.202 158 G C -0.059 174.869 174.900 0.047 0.000 1.090 158 G CA 0.168 45.234 45.100 -0.057 0.000 0.779 158 G HN 0.185 nan 8.290 nan 0.000 0.535 159 V N 0.097 120.033 119.914 0.036 0.000 3.087 159 V HA 0.711 4.833 4.120 0.003 0.000 0.306 159 V C -1.390 174.665 176.094 -0.066 0.000 1.187 159 V CA -0.439 61.861 62.300 0.000 0.000 0.999 159 V CB 2.465 34.307 31.823 0.032 0.000 1.049 159 V HN 0.050 nan 8.190 nan 0.000 0.431 160 T N 3.816 118.260 114.554 -0.183 0.000 2.824 160 T HA 0.677 5.030 4.350 0.003 0.000 0.282 160 T C -1.310 173.202 174.700 -0.313 0.000 0.993 160 T CA -0.200 61.804 62.100 -0.160 0.000 0.967 160 T CB 0.868 69.655 68.868 -0.134 0.000 0.960 160 T HN 0.793 nan 8.240 nan 0.000 0.441 161 H N 1.464 120.512 119.070 -0.037 0.000 2.690 161 H HA 0.484 5.044 4.556 0.006 0.000 0.368 161 H C -0.452 174.847 175.328 -0.048 0.000 1.150 161 H CA -0.750 55.273 56.048 -0.041 0.000 1.174 161 H CB 1.287 31.031 29.762 -0.030 0.000 1.684 161 H HN 0.482 nan 8.280 nan 0.000 0.538 162 N N 1.040 119.786 118.700 0.076 0.000 2.424 162 N HA 0.444 5.186 4.740 0.003 0.000 0.271 162 N C -1.457 174.057 175.510 0.007 0.000 0.985 162 N CA -0.502 52.558 53.050 0.017 0.000 0.921 162 N CB 1.846 40.318 38.487 -0.025 0.000 1.149 162 N HN 0.141 nan 8.380 nan 0.000 0.492 163 V N 3.588 123.491 119.914 -0.017 0.000 2.398 163 V HA 0.417 4.539 4.120 0.003 0.000 0.282 163 V C -2.282 173.779 176.094 -0.056 0.000 1.014 163 V CA -1.622 60.651 62.300 -0.044 0.000 0.838 163 V CB 1.283 33.073 31.823 -0.055 0.000 1.018 163 V HN 0.597 nan 8.190 nan 0.000 0.432 164 P HA 0.533 nan 4.420 nan 0.000 0.280 164 P C -0.813 176.470 177.300 -0.027 0.000 1.244 164 P CA -0.131 62.932 63.100 -0.061 0.000 0.784 164 P CB 1.582 33.222 31.700 -0.099 0.000 0.913 165 I N 3.408 123.983 120.570 0.008 0.000 2.569 165 I HA 0.364 4.536 4.170 0.003 0.000 0.290 165 I C -0.962 175.227 176.117 0.120 0.000 1.088 165 I CA -0.921 60.400 61.300 0.035 0.000 1.047 165 I CB 2.329 40.303 38.000 -0.043 0.000 1.237 165 I HN 0.309 nan 8.210 nan 0.000 0.421 166 Y N 5.053 125.362 120.300 0.015 0.000 2.361 166 Y HA 0.311 4.863 4.550 0.003 0.000 0.337 166 Y C 0.245 176.180 175.900 0.059 0.000 0.965 166 Y CA -0.476 57.643 58.100 0.032 0.000 1.091 166 Y CB 1.322 39.805 38.460 0.038 0.000 1.182 166 Y HN 0.689 nan 8.280 nan 0.000 0.450 167 E N 4.390 124.281 120.200 -0.514 0.000 2.269 167 E HA -0.298 4.054 4.350 0.003 0.000 0.223 167 E C 0.968 177.484 176.600 -0.141 0.000 1.244 167 E CA 1.069 57.246 56.400 -0.371 0.000 0.713 167 E CB -1.320 28.089 29.700 -0.484 0.000 1.178 167 E HN 1.217 nan 8.360 nan 0.000 0.370 168 G N -1.227 107.481 108.800 -0.155 0.000 2.213 168 G HA2 -0.318 3.644 3.960 0.003 0.000 0.226 168 G HA3 -0.318 3.644 3.960 0.003 0.000 0.226 168 G C -0.265 174.255 174.900 -0.634 0.000 0.992 168 G CA 0.195 45.111 45.100 -0.307 0.000 0.632 168 G HN 0.293 nan 8.290 nan 0.000 0.511 169 Y N 0.976 121.283 120.300 0.012 0.000 2.391 169 Y HA 0.699 5.251 4.550 0.003 0.000 0.341 169 Y C 0.634 176.543 175.900 0.015 0.000 0.965 169 Y CA -0.538 57.560 58.100 -0.004 0.000 1.067 169 Y CB 1.912 40.339 38.460 -0.054 0.000 1.199 169 Y HN 0.472 nan 8.280 nan 0.000 0.450 170 A N 3.593 126.491 122.820 0.131 0.000 2.483 170 A HA 0.395 4.717 4.320 0.003 0.000 0.238 170 A C -0.533 177.106 177.584 0.091 0.000 1.070 170 A CA -0.178 51.900 52.037 0.067 0.000 0.770 170 A CB 0.039 19.056 19.000 0.029 0.000 1.008 170 A HN 0.816 nan 8.150 nan 0.000 0.497 171 L N 3.591 124.829 121.223 0.024 0.000 2.287 171 L HA 0.259 4.601 4.340 0.003 0.000 0.280 171 L C -1.715 175.096 176.870 -0.099 0.000 1.055 171 L CA -1.563 53.274 54.840 -0.005 0.000 0.863 171 L CB 1.336 43.348 42.059 -0.079 0.000 1.245 171 L HN 0.524 nan 8.230 nan 0.000 0.432 172 P HA -0.223 nan 4.420 nan 0.000 0.216 172 P C 1.453 178.745 177.300 -0.014 0.000 1.150 172 P CA 1.409 64.521 63.100 0.020 0.000 0.843 172 P CB -0.086 31.664 31.700 0.083 0.000 0.787 173 H N -0.925 118.150 119.070 0.009 0.000 2.491 173 H HA 0.137 4.695 4.556 0.004 0.000 0.290 173 H C 1.281 176.603 175.328 -0.010 0.000 1.050 173 H CA 1.502 57.550 56.048 -0.001 0.000 1.309 173 H CB -0.660 29.098 29.762 -0.007 0.000 1.392 173 H HN 0.070 nan 8.280 nan 0.000 0.554 174 A N 1.289 123.724 122.820 -0.643 0.000 2.348 174 A HA 0.286 4.608 4.320 0.003 0.000 0.224 174 A C 1.057 178.518 177.584 -0.204 0.000 1.227 174 A CA -0.525 51.257 52.037 -0.425 0.000 0.885 174 A CB -0.153 18.514 19.000 -0.555 0.000 0.933 174 A HN 0.235 nan 8.150 nan 0.000 0.506 175 I N 2.006 122.490 120.570 -0.142 0.000 2.618 175 I HA 0.061 4.233 4.170 0.003 0.000 0.284 175 I C -0.048 176.062 176.117 -0.012 0.000 1.146 175 I CA 0.417 61.684 61.300 -0.055 0.000 1.425 175 I CB 0.683 38.667 38.000 -0.028 0.000 1.383 175 I HN 0.225 nan 8.210 nan 0.000 0.562 176 M N 7.099 126.704 119.600 0.010 0.000 2.364 176 M HA 0.448 4.930 4.480 0.003 0.000 0.334 176 M C -0.376 175.939 176.300 0.025 0.000 1.107 176 M CA -0.426 54.874 55.300 0.000 0.000 0.988 176 M CB 1.782 34.359 32.600 -0.038 0.000 1.673 176 M HN 0.528 nan 8.290 nan 0.000 0.441 177 R N 2.837 123.314 120.500 -0.039 0.000 2.494 177 R HA 0.699 5.041 4.340 0.003 0.000 0.305 177 R C -1.913 174.259 176.300 -0.214 0.000 0.959 177 R CA -0.531 55.449 56.100 -0.201 0.000 0.864 177 R CB 1.646 31.868 30.300 -0.130 0.000 1.159 177 R HN 0.808 nan 8.270 nan 0.000 0.446 178 L N 4.286 125.339 121.223 -0.282 0.000 2.372 178 L HA 0.319 4.661 4.340 0.003 0.000 0.274 178 L C -0.894 175.849 176.870 -0.213 0.000 0.988 178 L CA -0.599 54.116 54.840 -0.208 0.000 0.833 178 L CB 1.916 43.871 42.059 -0.174 0.000 1.236 178 L HN 0.658 nan 8.230 nan 0.000 0.410 179 D N 5.133 125.416 120.400 -0.195 0.000 3.032 179 D HA 0.232 4.874 4.640 0.003 0.000 0.241 179 D C -0.598 175.657 176.300 -0.075 0.000 1.196 179 D CA 0.329 54.223 54.000 -0.175 0.000 0.927 179 D CB 0.090 40.695 40.800 -0.325 0.000 1.129 179 D HN 0.125 nan 8.370 nan 0.000 0.458 180 L N -0.039 121.136 121.223 -0.079 0.000 2.528 180 L HA 0.695 5.037 4.340 0.003 0.000 0.267 180 L C -1.315 175.516 176.870 -0.065 0.000 0.961 180 L CA -0.515 54.283 54.840 -0.069 0.000 0.866 180 L CB 1.510 43.507 42.059 -0.103 0.000 1.248 180 L HN 0.010 nan 8.230 nan 0.000 0.404 181 A N 3.200 125.998 122.820 -0.036 0.000 3.065 181 A HA 0.732 5.054 4.320 0.003 0.000 0.293 181 A C 0.930 178.514 177.584 0.000 0.000 1.213 181 A CA -0.036 51.988 52.037 -0.022 0.000 0.667 181 A CB -0.186 18.804 19.000 -0.016 0.000 1.412 181 A HN 1.048 nan 8.150 nan 0.000 0.601 182 G N -0.284 108.525 108.800 0.014 0.000 2.513 182 G HA2 -0.256 3.706 3.960 0.003 0.000 0.219 182 G HA3 -0.256 3.706 3.960 0.003 0.000 0.219 182 G C 1.484 176.394 174.900 0.017 0.000 1.160 182 G CA 1.588 46.707 45.100 0.032 0.000 0.767 182 G HN 0.744 nan 8.290 nan 0.000 0.571 183 R N 0.324 120.815 120.500 -0.016 0.000 2.091 183 R HA -0.093 4.249 4.340 0.003 0.000 0.238 183 R C 2.215 178.507 176.300 -0.012 0.000 1.136 183 R CA 1.828 57.908 56.100 -0.034 0.000 0.959 183 R CB -0.250 29.996 30.300 -0.090 0.000 0.856 183 R HN 0.355 nan 8.270 nan 0.000 0.437 184 D N 0.154 120.550 120.400 -0.007 0.000 2.144 184 D HA -0.157 4.485 4.640 0.003 0.000 0.200 184 D C 1.847 178.179 176.300 0.054 0.000 0.978 184 D CA 0.943 54.949 54.000 0.010 0.000 0.833 184 D CB 0.017 40.808 40.800 -0.015 0.000 0.961 184 D HN 0.168 nan 8.370 nan 0.000 0.470 185 L N 1.021 122.277 121.223 0.056 0.000 2.093 185 L HA -0.089 4.254 4.340 0.003 0.000 0.208 185 L C 2.569 179.507 176.870 0.112 0.000 1.085 185 L CA 1.397 56.300 54.840 0.106 0.000 0.755 185 L CB -1.036 41.086 42.059 0.106 0.000 0.904 185 L HN -0.036 nan 8.230 nan 0.000 0.435 186 T N -0.798 113.795 114.554 0.064 0.000 2.674 186 T HA -0.181 4.171 4.350 0.003 0.000 0.265 186 T C 1.469 176.182 174.700 0.021 0.000 1.039 186 T CA 1.625 63.739 62.100 0.023 0.000 1.150 186 T CB -0.249 68.621 68.868 0.004 0.000 0.864 186 T HN 0.277 nan 8.240 nan 0.000 0.427 187 D N -0.078 120.348 120.400 0.043 0.000 2.149 187 D HA -0.080 4.562 4.640 0.003 0.000 0.198 187 D C 1.666 178.022 176.300 0.094 0.000 0.990 187 D CA 0.879 54.911 54.000 0.053 0.000 0.839 187 D CB -0.369 40.461 40.800 0.049 0.000 0.948 187 D HN 0.416 nan 8.370 nan 0.000 0.460 188 Y N 0.888 121.183 120.300 -0.009 0.000 2.200 188 Y HA -0.098 4.451 4.550 -0.003 0.000 0.290 188 Y C 2.048 177.940 175.900 -0.013 0.000 1.137 188 Y CA 0.742 58.841 58.100 -0.002 0.000 1.163 188 Y CB -0.452 38.015 38.460 0.011 0.000 0.988 188 Y HN -0.073 nan 8.280 nan 0.000 0.518 189 L N -0.017 121.148 121.223 -0.097 0.000 2.131 189 L HA -0.203 4.139 4.340 0.003 0.000 0.210 189 L C 2.358 179.111 176.870 -0.195 0.000 1.092 189 L CA 1.760 56.480 54.840 -0.200 0.000 0.759 189 L CB -0.721 41.262 42.059 -0.125 0.000 0.903 189 L HN 0.354 nan 8.230 nan 0.000 0.435 190 M N -0.897 118.632 119.600 -0.118 0.000 2.080 190 M HA -0.272 4.210 4.480 0.003 0.000 0.260 190 M C 2.360 178.661 176.300 0.002 0.000 1.068 190 M CA 1.982 57.258 55.300 -0.041 0.000 1.109 190 M CB -0.181 32.428 32.600 0.015 0.000 1.342 190 M HN 0.196 nan 8.290 nan 0.000 0.405 191 K N 0.639 121.005 120.400 -0.057 0.000 2.057 191 K HA -0.159 4.163 4.320 0.003 0.000 0.206 191 K C 1.661 178.191 176.600 -0.118 0.000 1.050 191 K CA 1.643 57.894 56.287 -0.060 0.000 0.935 191 K CB -0.299 32.176 32.500 -0.042 0.000 0.715 191 K HN 0.570 nan 8.250 nan 0.000 0.439 192 I N -1.738 118.673 120.570 -0.264 0.000 2.876 192 I HA -0.080 4.092 4.170 0.003 0.000 0.264 192 I C 1.499 177.551 176.117 -0.108 0.000 1.204 192 I CA 0.398 61.545 61.300 -0.255 0.000 1.485 192 I CB -0.032 37.691 38.000 -0.461 0.000 1.103 192 I HN -0.008 nan 8.210 nan 0.000 0.446 193 L N 1.390 122.592 121.223 -0.035 0.000 2.109 193 L HA -0.036 4.307 4.340 0.003 0.000 0.207 193 L C 2.568 179.592 176.870 0.256 0.000 1.086 193 L CA 1.888 56.819 54.840 0.152 0.000 0.760 193 L CB -1.110 41.039 42.059 0.151 0.000 0.910 193 L HN 0.251 nan 8.230 nan 0.000 0.437 194 T N -1.054 113.611 114.554 0.185 0.000 2.821 194 T HA -0.159 4.193 4.350 0.003 0.000 0.267 194 T C 1.693 176.409 174.700 0.026 0.000 1.046 194 T CA 1.227 63.398 62.100 0.119 0.000 1.139 194 T CB -0.072 68.848 68.868 0.085 0.000 0.871 194 T HN 0.378 nan 8.240 nan 0.000 0.454 195 E N 0.528 120.725 120.200 -0.006 0.000 2.204 195 E HA -0.051 4.301 4.350 0.003 0.000 0.194 195 E C 2.368 178.933 176.600 -0.058 0.000 0.989 195 E CA 0.407 56.783 56.400 -0.040 0.000 0.824 195 E CB -0.035 29.629 29.700 -0.059 0.000 0.756 195 E HN 0.303 nan 8.360 nan 0.000 0.477 196 R N -0.501 119.969 120.500 -0.051 0.000 2.115 196 R HA -0.099 4.243 4.340 0.003 0.000 0.230 196 R C 1.233 177.413 176.300 -0.201 0.000 1.111 196 R CA 1.476 57.521 56.100 -0.091 0.000 0.976 196 R CB 0.214 30.497 30.300 -0.028 0.000 0.870 196 R HN 0.285 nan 8.270 nan 0.000 0.445 197 G N -2.280 106.384 108.800 -0.227 0.000 3.254 197 G HA2 -0.128 3.835 3.960 0.003 0.000 0.219 197 G HA3 -0.128 3.835 3.960 0.003 0.000 0.219 197 G C -0.203 174.496 174.900 -0.335 0.000 0.964 197 G CA -0.453 44.457 45.100 -0.317 0.000 0.823 197 G HN 0.220 nan 8.290 nan 0.000 0.579 198 Y N 0.825 121.123 120.300 -0.003 0.000 2.378 198 Y HA 0.714 5.265 4.550 0.001 0.000 0.351 198 Y C 0.996 176.812 175.900 -0.141 0.000 1.351 198 Y CA -0.053 58.000 58.100 -0.078 0.000 1.616 198 Y CB 1.345 39.802 38.460 -0.005 0.000 1.622 198 Y HN 0.082 nan 8.280 nan 0.000 0.568 199 S N 0.701 116.302 115.700 -0.166 0.000 2.746 199 S HA 0.485 4.958 4.470 0.003 0.000 0.273 199 S C -1.790 172.562 174.600 -0.414 0.000 1.172 199 S CA -0.559 57.528 58.200 -0.187 0.000 1.116 199 S CB -0.619 62.505 63.200 -0.128 0.000 1.057 199 S HN 0.436 nan 8.310 nan 0.000 0.483 200 F N 4.335 124.307 119.950 0.036 0.000 2.382 200 F HA 0.428 4.955 4.527 -0.000 0.000 0.361 200 F C 0.990 176.793 175.800 0.005 0.000 1.109 200 F CA -0.567 57.440 58.000 0.011 0.000 1.031 200 F CB 1.774 40.770 39.000 -0.007 0.000 1.234 200 F HN 0.418 nan 8.300 nan 0.000 0.445 201 V N -1.804 118.188 119.914 0.129 0.000 3.193 201 V HA 0.185 4.307 4.120 0.003 0.000 0.237 201 V C 0.554 176.685 176.094 0.062 0.000 1.447 201 V CA 0.123 62.469 62.300 0.077 0.000 1.227 201 V CB 0.293 32.138 31.823 0.038 0.000 1.040 201 V HN 0.521 nan 8.190 nan 0.000 0.458 202 T N 0.670 115.258 114.554 0.057 0.000 2.788 202 T HA 0.239 4.591 4.350 0.003 0.000 0.287 202 T C 1.380 176.113 174.700 0.054 0.000 1.007 202 T CA 1.027 63.154 62.100 0.045 0.000 1.005 202 T CB 1.377 70.263 68.868 0.031 0.000 1.012 202 T HN 0.553 nan 8.240 nan 0.000 0.530 203 T N 1.159 115.738 114.554 0.042 0.000 2.881 203 T HA -0.017 4.335 4.350 0.003 0.000 0.270 203 T C 1.963 176.691 174.700 0.048 0.000 1.068 203 T CA 1.710 63.836 62.100 0.042 0.000 1.131 203 T CB -0.668 68.221 68.868 0.035 0.000 0.871 203 T HN 0.637 nan 8.240 nan 0.000 0.479 204 A N 0.640 123.489 122.820 0.048 0.000 1.968 204 A HA 0.062 4.384 4.320 0.003 0.000 0.217 204 A C 2.122 179.756 177.584 0.083 0.000 1.169 204 A CA 1.488 53.557 52.037 0.054 0.000 0.638 204 A CB -0.449 18.576 19.000 0.043 0.000 0.812 204 A HN 0.667 nan 8.150 nan 0.000 0.446 205 E N -0.789 119.476 120.200 0.109 0.000 2.216 205 E HA -0.106 4.246 4.350 0.003 0.000 0.192 205 E C 2.157 178.849 176.600 0.154 0.000 0.988 205 E CA 0.655 57.175 56.400 0.199 0.000 0.834 205 E CB -0.075 29.774 29.700 0.247 0.000 0.772 205 E HN 0.613 nan 8.360 nan 0.000 0.479 206 R N 1.078 121.631 120.500 0.089 0.000 2.081 206 R HA -0.159 4.183 4.340 0.003 0.000 0.235 206 R C 1.697 178.007 176.300 0.016 0.000 1.131 206 R CA 1.288 57.412 56.100 0.041 0.000 0.960 206 R CB 0.126 30.449 30.300 0.039 0.000 0.856 206 R HN 0.023 nan 8.270 nan 0.000 0.436 207 E N 0.615 120.836 120.200 0.035 0.000 2.150 207 E HA -0.147 4.205 4.350 0.003 0.000 0.193 207 E C 1.995 178.607 176.600 0.020 0.000 0.985 207 E CA 0.720 57.137 56.400 0.029 0.000 0.814 207 E CB -0.040 29.684 29.700 0.041 0.000 0.752 207 E HN 0.381 nan 8.360 nan 0.000 0.466 208 I N 0.592 121.183 120.570 0.035 0.000 2.202 208 I HA -0.175 3.997 4.170 0.003 0.000 0.242 208 I C 2.472 178.500 176.117 -0.148 0.000 1.091 208 I CA 0.716 62.032 61.300 0.027 0.000 1.368 208 I CB -1.293 36.787 38.000 0.133 0.000 1.058 208 I HN -0.076 nan 8.210 nan 0.000 0.410 209 V N 0.980 120.762 119.914 -0.220 0.000 2.407 209 V HA -0.236 3.886 4.120 0.003 0.000 0.248 209 V C 2.758 178.717 176.094 -0.224 0.000 1.055 209 V CA 1.642 63.727 62.300 -0.358 0.000 1.049 209 V CB -0.802 30.815 31.823 -0.343 0.000 0.662 209 V HN 0.386 nan 8.190 nan 0.000 0.455 210 R N 0.100 120.529 120.500 -0.119 0.000 2.091 210 R HA -0.246 4.096 4.340 0.003 0.000 0.238 210 R C 2.091 178.344 176.300 -0.077 0.000 1.136 210 R CA 2.330 58.387 56.100 -0.071 0.000 0.959 210 R CB -0.367 29.916 30.300 -0.029 0.000 0.856 210 R HN 0.594 nan 8.270 nan 0.000 0.437 211 D N -0.131 120.224 120.400 -0.075 0.000 2.117 211 D HA -0.104 4.538 4.640 0.003 0.000 0.198 211 D C 1.883 178.109 176.300 -0.123 0.000 0.982 211 D CA 1.251 55.229 54.000 -0.038 0.000 0.828 211 D CB 0.048 40.890 40.800 0.071 0.000 0.967 211 D HN 0.275 nan 8.370 nan 0.000 0.464 212 I N 0.323 120.680 120.570 -0.356 0.000 2.163 212 I HA -0.260 3.912 4.170 0.003 0.000 0.243 212 I C 2.495 178.488 176.117 -0.206 0.000 1.085 212 I CA 1.041 62.042 61.300 -0.499 0.000 1.347 212 I CB -0.394 37.163 38.000 -0.739 0.000 1.044 212 I HN 0.051 nan 8.210 nan 0.000 0.408 213 K N 1.440 121.752 120.400 -0.146 0.000 2.020 213 K HA -0.252 4.070 4.320 0.003 0.000 0.212 213 K C 1.916 178.520 176.600 0.006 0.000 1.050 213 K CA 2.060 58.340 56.287 -0.012 0.000 0.929 213 K CB -0.110 32.397 32.500 0.012 0.000 0.714 213 K HN 0.362 nan 8.250 nan 0.000 0.443 214 E N -0.250 119.916 120.200 -0.057 0.000 2.268 214 E HA -0.132 4.220 4.350 0.003 0.000 0.195 214 E C 1.784 178.360 176.600 -0.039 0.000 0.995 214 E CA 0.903 57.248 56.400 -0.090 0.000 0.836 214 E CB 0.213 29.864 29.700 -0.081 0.000 0.763 214 E HN 0.299 nan 8.360 nan 0.000 0.491 215 K N -0.518 119.883 120.400 0.001 0.000 2.313 215 K HA 0.076 4.398 4.320 0.003 0.000 0.197 215 K C 1.169 177.817 176.600 0.079 0.000 1.061 215 K CA 0.191 56.507 56.287 0.048 0.000 0.980 215 K CB 0.530 33.090 32.500 0.100 0.000 0.888 215 K HN -0.036 nan 8.250 nan 0.000 0.502 216 L N 0.097 121.366 121.223 0.078 0.000 2.749 216 L HA 0.181 4.523 4.340 0.003 0.000 0.242 216 L C 0.242 177.245 176.870 0.222 0.000 1.103 216 L CA 0.300 55.216 54.840 0.127 0.000 0.906 216 L CB 0.361 42.467 42.059 0.078 0.000 1.228 216 L HN 0.044 nan 8.230 nan 0.000 0.517 217 C N 0.557 119.992 119.300 0.226 0.000 2.604 217 C HA 0.440 4.902 4.460 0.003 0.000 0.396 217 C C 0.110 175.383 174.990 0.473 0.000 1.282 217 C CA -0.365 58.837 59.018 0.307 0.000 2.292 217 C CB -0.641 27.304 27.740 0.342 0.000 2.633 217 C HN 0.476 nan 8.230 nan 0.000 0.620 218 Y N -1.117 119.343 120.300 0.267 0.000 2.638 218 Y HA 0.702 5.255 4.550 0.006 0.000 0.335 218 Y C -1.202 174.810 175.900 0.187 0.000 1.155 218 Y CA -1.345 56.902 58.100 0.245 0.000 1.046 218 Y CB 0.466 39.033 38.460 0.179 0.000 1.303 218 Y HN 0.273 nan 8.280 nan 0.000 0.460 219 V N 2.705 122.750 119.914 0.219 0.000 2.407 219 V HA 0.702 4.824 4.120 0.003 0.000 0.278 219 V C 0.396 176.563 176.094 0.122 0.000 1.037 219 V CA -0.384 61.960 62.300 0.074 0.000 0.900 219 V CB 0.736 32.624 31.823 0.108 0.000 0.983 219 V HN 1.005 nan 8.190 nan 0.000 0.459 220 A N 4.215 127.032 122.820 -0.004 0.000 2.440 220 A HA 0.409 4.731 4.320 0.003 0.000 0.251 220 A C 0.919 178.458 177.584 -0.075 0.000 1.089 220 A CA -0.269 51.752 52.037 -0.028 0.000 0.779 220 A CB 0.313 19.188 19.000 -0.209 0.000 1.022 220 A HN 0.877 nan 8.150 nan 0.000 0.492 221 L N 1.369 122.558 121.223 -0.056 0.000 2.056 221 L HA 0.008 4.350 4.340 0.003 0.000 0.207 221 L C 0.492 177.294 176.870 -0.114 0.000 1.078 221 L CA 1.970 56.755 54.840 -0.091 0.000 0.749 221 L CB -0.033 41.993 42.059 -0.056 0.000 0.901 221 L HN 0.749 nan 8.230 nan 0.000 0.433 222 D N -1.723 118.620 120.400 -0.095 0.000 2.469 222 D HA 0.024 4.666 4.640 0.003 0.000 0.251 222 D C 0.530 176.794 176.300 -0.060 0.000 1.173 222 D CA -0.414 53.543 54.000 -0.072 0.000 0.882 222 D CB 1.081 41.840 40.800 -0.068 0.000 1.129 222 D HN 0.073 nan 8.370 nan 0.000 0.549 223 F N 3.903 123.766 119.950 -0.144 0.000 2.102 223 F HA -0.141 4.389 4.527 0.005 0.000 0.298 223 F C 1.878 177.668 175.800 -0.016 0.000 1.105 223 F CA 1.492 59.443 58.000 -0.081 0.000 1.239 223 F CB 0.421 39.421 39.000 -0.001 0.000 0.991 223 F HN 0.345 nan 8.300 nan 0.000 0.474 224 E N 0.447 120.612 120.200 -0.058 0.000 2.106 224 E HA -0.186 4.166 4.350 0.003 0.000 0.192 224 E C 1.963 178.469 176.600 -0.157 0.000 0.984 224 E CA 1.286 57.610 56.400 -0.128 0.000 0.806 224 E CB -0.812 28.897 29.700 0.015 0.000 0.750 224 E HN 0.635 nan 8.360 nan 0.000 0.458 225 N N 0.732 119.355 118.700 -0.129 0.000 2.069 225 N HA -0.149 4.593 4.740 0.003 0.000 0.191 225 N C 1.687 177.088 175.510 -0.181 0.000 1.031 225 N CA 0.732 53.707 53.050 -0.125 0.000 0.852 225 N CB 0.028 38.455 38.487 -0.100 0.000 1.018 225 N HN 0.118 nan 8.380 nan 0.000 0.423 226 E N 0.671 120.687 120.200 -0.307 0.000 2.110 226 E HA -0.115 4.237 4.350 0.003 0.000 0.193 226 E C 1.951 178.373 176.600 -0.297 0.000 0.988 226 E CA 0.793 56.902 56.400 -0.485 0.000 0.804 226 E CB -0.068 28.992 29.700 -1.066 0.000 0.745 226 E HN 0.413 nan 8.360 nan 0.000 0.458 227 M N -0.064 119.387 119.600 -0.248 0.000 2.229 227 M HA -0.054 4.428 4.480 0.003 0.000 0.264 227 M C 2.225 178.502 176.300 -0.039 0.000 1.063 227 M CA 0.870 56.129 55.300 -0.067 0.000 1.114 227 M CB -0.867 31.570 32.600 -0.272 0.000 1.387 227 M HN 0.013 nan 8.290 nan 0.000 0.420 228 A N -0.397 122.379 122.820 -0.074 0.000 1.897 228 A HA -0.080 4.242 4.320 0.003 0.000 0.215 228 A C 2.260 179.830 177.584 -0.024 0.000 1.181 228 A CA 1.846 53.857 52.037 -0.043 0.000 0.620 228 A CB -0.933 18.037 19.000 -0.049 0.000 0.821 228 A HN 0.430 nan 8.150 nan 0.000 0.443 229 T N 0.393 114.927 114.554 -0.034 0.000 2.833 229 T HA 0.008 4.360 4.350 0.003 0.000 0.269 229 T C 2.135 176.852 174.700 0.030 0.000 1.054 229 T CA 1.380 63.472 62.100 -0.013 0.000 1.135 229 T CB -0.323 68.522 68.868 -0.038 0.000 0.869 229 T HN 0.556 nan 8.240 nan 0.000 0.466 230 A N 1.125 123.987 122.820 0.071 0.000 1.969 230 A HA 0.307 4.629 4.320 0.003 0.000 0.218 230 A C 2.482 180.105 177.584 0.064 0.000 1.169 230 A CA 1.496 53.605 52.037 0.121 0.000 0.635 230 A CB -0.702 18.438 19.000 0.233 0.000 0.810 230 A HN 0.495 nan 8.150 nan 0.000 0.445 231 A N -0.239 122.603 122.820 0.037 0.000 2.132 231 A HA 0.148 4.470 4.320 0.003 0.000 0.213 231 A C 2.203 179.794 177.584 0.012 0.000 1.154 231 A CA 1.564 53.611 52.037 0.017 0.000 0.753 231 A CB -0.392 18.610 19.000 0.004 0.000 0.826 231 A HN 0.859 nan 8.150 nan 0.000 0.469 232 S N -2.253 113.454 115.700 0.012 0.000 2.511 232 S HA 0.337 4.809 4.470 0.003 0.000 0.214 232 S C 0.617 175.224 174.600 0.011 0.000 0.997 232 S CA 0.516 58.720 58.200 0.007 0.000 0.908 232 S CB -0.044 63.156 63.200 0.000 0.000 0.803 232 S HN 0.401 nan 8.310 nan 0.000 0.504 233 S N 0.404 116.116 115.700 0.020 0.000 2.685 233 S HA 0.602 5.074 4.470 0.003 0.000 0.282 233 S C -0.026 174.596 174.600 0.036 0.000 1.159 233 S CA 0.040 58.254 58.200 0.023 0.000 0.833 233 S CB 1.559 64.771 63.200 0.019 0.000 1.151 233 S HN 0.454 nan 8.310 nan 0.000 0.485 234 S N 0.485 116.206 115.700 0.036 0.000 2.650 234 S HA 0.140 4.612 4.470 0.003 0.000 0.240 234 S C 1.289 175.919 174.600 0.051 0.000 1.007 234 S CA 0.515 58.743 58.200 0.047 0.000 0.984 234 S CB -0.176 63.048 63.200 0.040 0.000 0.910 234 S HN 0.824 nan 8.310 nan 0.000 0.509 235 S N 1.219 116.946 115.700 0.044 0.000 2.474 235 S HA 0.100 4.572 4.470 0.003 0.000 0.235 235 S C 1.212 175.842 174.600 0.051 0.000 0.997 235 S CA 0.337 58.558 58.200 0.036 0.000 0.949 235 S CB -0.441 62.771 63.200 0.020 0.000 0.766 235 S HN 0.399 nan 8.310 nan 0.000 0.517 236 L N 1.391 122.666 121.223 0.087 0.000 2.667 236 L HA 0.457 4.799 4.340 0.003 0.000 0.232 236 L C 0.492 177.461 176.870 0.164 0.000 1.138 236 L CA 0.074 54.999 54.840 0.142 0.000 0.921 236 L CB -0.711 41.487 42.059 0.232 0.000 1.180 236 L HN 0.334 nan 8.230 nan 0.000 0.487 237 E N 0.406 120.676 120.200 0.117 0.000 2.343 237 E HA 0.318 4.670 4.350 0.003 0.000 0.269 237 E C -0.150 176.511 176.600 0.102 0.000 1.047 237 E CA -0.320 56.147 56.400 0.111 0.000 0.874 237 E CB 1.135 30.890 29.700 0.091 0.000 1.033 237 E HN -0.115 nan 8.360 nan 0.000 0.409 238 K N 1.039 121.504 120.400 0.109 0.000 2.469 238 K HA 0.415 4.737 4.320 0.003 0.000 0.254 238 K C -1.009 175.657 176.600 0.110 0.000 0.939 238 K CA -0.725 55.624 56.287 0.103 0.000 0.812 238 K CB 2.294 34.863 32.500 0.115 0.000 1.301 238 K HN 0.330 nan 8.250 nan 0.000 0.433 239 S N 1.182 116.944 115.700 0.103 0.000 2.541 239 S HA 0.472 4.944 4.470 0.003 0.000 0.283 239 S C -1.153 173.538 174.600 0.151 0.000 1.196 239 S CA -0.577 57.688 58.200 0.109 0.000 1.062 239 S CB 0.604 63.846 63.200 0.071 0.000 1.009 239 S HN 0.507 nan 8.310 nan 0.000 0.502 240 Y N 1.598 121.898 120.300 -0.000 0.000 2.373 240 Y HA 0.369 4.922 4.550 0.006 0.000 0.336 240 Y C -0.448 175.444 175.900 -0.015 0.000 0.979 240 Y CA -0.636 57.456 58.100 -0.012 0.000 1.080 240 Y CB 1.114 39.555 38.460 -0.032 0.000 1.190 240 Y HN 0.675 nan 8.280 nan 0.000 0.446 241 E N 5.583 125.490 120.200 -0.488 0.000 2.194 241 E HA 0.287 4.639 4.350 0.003 0.000 0.284 241 E C -1.226 175.105 176.600 -0.447 0.000 1.035 241 E CA -0.629 55.562 56.400 -0.347 0.000 0.836 241 E CB 0.690 30.236 29.700 -0.256 0.000 1.070 241 E HN 0.632 nan 8.360 nan 0.000 0.401 242 L N 6.759 127.913 121.223 -0.114 0.000 2.466 242 L HA 0.156 4.498 4.340 0.003 0.000 0.257 242 L C -1.260 175.594 176.870 -0.027 0.000 1.189 242 L CA -1.497 53.356 54.840 0.022 0.000 0.813 242 L CB 0.159 42.278 42.059 0.099 0.000 1.118 242 L HN 0.597 nan 8.230 nan 0.000 0.471 243 P HA -0.143 nan 4.420 nan 0.000 0.222 243 P C 0.449 177.748 177.300 -0.001 0.000 1.147 243 P CA 1.030 64.132 63.100 0.003 0.000 0.790 243 P CB 0.085 31.804 31.700 0.031 0.000 0.780 244 D N -1.183 119.221 120.400 0.008 0.000 2.347 244 D HA 0.040 4.682 4.640 0.003 0.000 0.215 244 D C 1.582 177.878 176.300 -0.006 0.000 0.976 244 D CA 1.124 55.125 54.000 0.002 0.000 0.884 244 D CB -0.690 40.113 40.800 0.006 0.000 0.915 244 D HN 0.292 nan 8.370 nan 0.000 0.526 245 G N -0.397 108.395 108.800 -0.014 0.000 2.278 245 G HA2 -0.263 3.699 3.960 0.003 0.000 0.210 245 G HA3 -0.263 3.699 3.960 0.003 0.000 0.210 245 G C 0.103 174.993 174.900 -0.017 0.000 1.000 245 G CA 0.029 45.117 45.100 -0.021 0.000 0.635 245 G HN 0.527 nan 8.290 nan 0.000 0.495 246 Q N 0.782 120.579 119.800 -0.005 0.000 2.361 246 Q HA 0.456 4.798 4.340 0.003 0.000 0.276 246 Q C -0.266 175.736 176.000 0.003 0.000 1.022 246 Q CA 0.192 55.999 55.803 0.006 0.000 0.898 246 Q CB 0.956 29.701 28.738 0.012 0.000 1.246 246 Q HN 0.260 nan 8.270 nan 0.000 0.410 247 V N 6.119 126.042 119.914 0.016 0.000 2.417 247 V HA 0.417 4.539 4.120 0.003 0.000 0.291 247 V C 0.104 176.226 176.094 0.045 0.000 1.024 247 V CA -0.561 61.752 62.300 0.022 0.000 0.861 247 V CB 1.143 32.977 31.823 0.019 0.000 0.985 247 V HN 0.703 nan 8.190 nan 0.000 0.436 248 I N 1.408 121.999 120.570 0.035 0.000 2.863 248 I HA 0.807 4.979 4.170 0.003 0.000 0.311 248 I C -0.207 175.968 176.117 0.096 0.000 1.026 248 I CA -0.346 60.943 61.300 -0.017 0.000 1.077 248 I CB 2.517 40.258 38.000 -0.432 0.000 1.262 248 I HN 0.423 nan 8.210 nan 0.000 0.461 249 T N 4.729 119.409 114.554 0.209 0.000 2.792 249 T HA 0.650 5.002 4.350 0.003 0.000 0.280 249 T C -0.454 174.373 174.700 0.211 0.000 0.990 249 T CA -0.155 62.060 62.100 0.192 0.000 0.960 249 T CB 1.088 70.062 68.868 0.177 0.000 0.939 249 T HN 0.356 nan 8.240 nan 0.000 0.439 250 I N 2.621 123.271 120.570 0.133 0.000 2.378 250 I HA 0.567 4.739 4.170 0.003 0.000 0.291 250 I C 1.011 177.182 176.117 0.090 0.000 0.992 250 I CA -0.154 61.205 61.300 0.097 0.000 1.154 250 I CB 1.761 39.779 38.000 0.030 0.000 1.315 250 I HN 0.783 nan 8.210 nan 0.000 0.448 251 G N 3.581 112.419 108.800 0.062 0.000 2.968 251 G HA2 0.010 3.972 3.960 0.003 0.000 0.206 251 G HA3 0.010 3.972 3.960 0.003 0.000 0.206 251 G C 0.863 175.771 174.900 0.014 0.000 2.051 251 G CA 0.162 45.300 45.100 0.064 0.000 0.773 251 G HN 0.615 nan 8.290 nan 0.000 0.741 252 N N 1.058 119.698 118.700 -0.100 0.000 2.512 252 N HA -0.003 4.739 4.740 0.003 0.000 0.183 252 N C 1.435 176.510 175.510 -0.724 0.000 1.073 252 N CA 1.309 54.075 53.050 -0.474 0.000 0.911 252 N CB -0.224 38.044 38.487 -0.367 0.000 0.964 252 N HN 0.411 nan 8.380 nan 0.000 0.447 253 E N 0.807 120.806 120.200 -0.335 0.000 2.209 253 E HA -0.075 4.277 4.350 0.003 0.000 0.196 253 E C 1.837 178.294 176.600 -0.238 0.000 0.993 253 E CA 0.842 57.083 56.400 -0.265 0.000 0.819 253 E CB -0.147 29.456 29.700 -0.161 0.000 0.745 253 E HN 0.449 nan 8.360 nan 0.000 0.477 254 R N -0.215 120.176 120.500 -0.181 0.000 2.096 254 R HA -0.169 4.173 4.340 0.003 0.000 0.240 254 R C 2.081 178.269 176.300 -0.187 0.000 1.139 254 R CA 1.934 58.005 56.100 -0.049 0.000 0.952 254 R CB -0.453 29.973 30.300 0.211 0.000 0.854 254 R HN 0.418 nan 8.270 nan 0.000 0.436 255 F N -1.479 118.278 119.950 -0.321 0.000 2.678 255 F HA 0.330 4.860 4.527 0.005 0.000 0.291 255 F C 1.898 177.684 175.800 -0.023 0.000 1.123 255 F CA -0.359 57.394 58.000 -0.413 0.000 1.395 255 F CB -0.185 38.417 39.000 -0.663 0.000 1.121 255 F HN -0.305 nan 8.300 nan 0.000 0.592 256 R N 0.325 120.675 120.500 -0.250 0.000 2.115 256 R HA -0.120 4.222 4.340 0.003 0.000 0.230 256 R C 2.360 178.813 176.300 0.254 0.000 1.111 256 R CA 1.306 57.505 56.100 0.164 0.000 0.976 256 R CB -0.968 29.357 30.300 0.041 0.000 0.870 256 R HN 0.574 nan 8.270 nan 0.000 0.445 257 C N 1.677 121.031 119.300 0.089 0.000 2.455 257 C HA -0.023 4.439 4.460 0.003 0.000 0.281 257 C C -0.541 174.451 174.990 0.003 0.000 1.237 257 C CA 0.744 59.853 59.018 0.152 0.000 1.726 257 C CB -1.020 26.743 27.740 0.037 0.000 2.068 257 C HN 0.280 nan 8.230 nan 0.000 0.466 258 P HA -0.034 nan 4.420 nan 0.000 0.237 258 P C 1.047 178.218 177.300 -0.216 0.000 1.178 258 P CA 1.418 64.245 63.100 -0.455 0.000 0.766 258 P CB -0.315 30.793 31.700 -0.987 0.000 0.876 259 E N 0.555 120.665 120.200 -0.150 0.000 2.204 259 E HA -0.128 4.224 4.350 0.003 0.000 0.195 259 E C 1.647 177.937 176.600 -0.517 0.000 0.990 259 E CA 1.516 57.745 56.400 -0.285 0.000 0.821 259 E CB -1.224 28.169 29.700 -0.512 0.000 0.750 259 E HN 0.087 nan 8.360 nan 0.000 0.477 260 T N 0.917 115.188 114.554 -0.472 0.000 2.778 260 T HA -0.184 4.168 4.350 0.003 0.000 0.269 260 T C 1.667 176.135 174.700 -0.386 0.000 1.050 260 T CA 1.383 63.181 62.100 -0.504 0.000 1.137 260 T CB -0.250 68.410 68.868 -0.346 0.000 0.860 260 T HN 0.194 nan 8.240 nan 0.000 0.468 261 L N -0.682 120.340 121.223 -0.335 0.000 2.083 261 L HA -0.032 4.310 4.340 0.003 0.000 0.209 261 L C 2.091 178.658 176.870 -0.504 0.000 1.083 261 L CA 1.389 55.980 54.840 -0.414 0.000 0.752 261 L CB -0.511 41.244 42.059 -0.508 0.000 0.899 261 L HN 0.266 nan 8.230 nan 0.000 0.433 262 F N -0.899 118.878 119.950 -0.288 0.000 2.530 262 F HA 0.056 4.585 4.527 0.004 0.000 0.292 262 F C 1.111 176.761 175.800 -0.251 0.000 1.109 262 F CA 0.260 58.111 58.000 -0.248 0.000 1.450 262 F CB 0.191 38.936 39.000 -0.425 0.000 1.114 262 F HN -0.002 nan 8.300 nan 0.000 0.560 263 Q N 0.605 120.197 119.800 -0.347 0.000 2.798 263 Q HA 0.204 4.546 4.340 0.003 0.000 0.250 263 Q C -2.155 173.581 176.000 -0.440 0.000 1.006 263 Q CA -1.628 53.906 55.803 -0.448 0.000 0.759 263 Q CB 1.258 29.515 28.738 -0.800 0.000 1.201 263 Q HN 0.022 nan 8.270 nan 0.000 0.486 264 P HA -0.188 nan 4.420 nan 0.000 0.225 264 P C 1.294 178.539 177.300 -0.091 0.000 1.148 264 P CA 1.151 64.145 63.100 -0.177 0.000 0.779 264 P CB 0.235 31.856 31.700 -0.133 0.000 0.780 265 S N -1.709 113.978 115.700 -0.021 0.000 2.442 265 S HA -0.161 4.311 4.470 0.003 0.000 0.236 265 S C 1.815 176.499 174.600 0.141 0.000 1.007 265 S CA 0.766 59.003 58.200 0.062 0.000 0.965 265 S CB -1.878 61.378 63.200 0.094 0.000 0.773 265 S HN 0.159 nan 8.310 nan 0.000 0.504 266 F N 1.942 121.771 119.950 -0.202 0.000 2.250 266 F HA -0.011 4.514 4.527 -0.003 0.000 0.301 266 F C 1.842 177.414 175.800 -0.379 0.000 1.077 266 F CA 0.938 58.759 58.000 -0.299 0.000 1.348 266 F CB -0.218 38.488 39.000 -0.490 0.000 1.040 266 F HN 0.349 nan 8.300 nan 0.000 0.509 267 I N -3.216 117.265 120.570 -0.147 0.000 3.936 267 I HA 0.523 4.695 4.170 0.003 0.000 0.330 267 I C 0.989 177.080 176.117 -0.044 0.000 1.509 267 I CA 0.218 61.443 61.300 -0.126 0.000 1.126 267 I CB 0.285 38.184 38.000 -0.169 0.000 1.115 267 I HN 0.038 nan 8.210 nan 0.000 0.424 268 G N 1.858 110.645 108.800 -0.022 0.000 2.182 268 G HA2 -0.246 3.716 3.960 0.003 0.000 0.248 268 G HA3 -0.246 3.716 3.960 0.003 0.000 0.248 268 G C -0.071 174.817 174.900 -0.020 0.000 1.042 268 G CA 0.116 45.210 45.100 -0.010 0.000 0.775 268 G HN 0.452 nan 8.290 nan 0.000 0.501 269 M N -0.095 119.485 119.600 -0.034 0.000 2.238 269 M HA 0.316 4.798 4.480 0.003 0.000 0.350 269 M C 1.060 177.337 176.300 -0.038 0.000 1.138 269 M CA -0.432 54.842 55.300 -0.043 0.000 1.040 269 M CB 1.236 33.797 32.600 -0.066 0.000 1.639 269 M HN 0.129 nan 8.290 nan 0.000 0.451 270 E N 0.982 121.161 120.200 -0.034 0.000 2.494 270 E HA 0.062 4.414 4.350 0.003 0.000 0.193 270 E C -0.217 176.360 176.600 -0.039 0.000 1.074 270 E CA -0.022 56.361 56.400 -0.029 0.000 0.867 270 E CB 0.406 30.093 29.700 -0.022 0.000 0.924 270 E HN 0.598 nan 8.360 nan 0.000 0.502 271 S N 1.013 116.680 115.700 -0.054 0.000 2.585 271 S HA 0.326 4.798 4.470 0.003 0.000 0.273 271 S C 0.251 174.809 174.600 -0.070 0.000 1.339 271 S CA -0.582 57.578 58.200 -0.066 0.000 1.028 271 S CB 1.396 64.546 63.200 -0.084 0.000 0.906 271 S HN 0.261 nan 8.310 nan 0.000 0.528 272 A N 1.721 124.496 122.820 -0.076 0.000 2.425 272 A HA 0.555 4.877 4.320 0.003 0.000 0.242 272 A C 0.937 178.457 177.584 -0.106 0.000 1.077 272 A CA -0.065 51.916 52.037 -0.092 0.000 0.781 272 A CB -0.426 18.512 19.000 -0.103 0.000 1.020 272 A HN 0.918 nan 8.150 nan 0.000 0.494 273 G N -0.220 108.524 108.800 -0.093 0.000 2.634 273 G HA2 0.379 4.342 3.960 0.003 0.000 0.255 273 G HA3 0.379 4.342 3.960 0.003 0.000 0.255 273 G C 1.002 175.855 174.900 -0.078 0.000 1.205 273 G CA 0.005 45.085 45.100 -0.034 0.000 0.884 273 G HN 1.200 nan 8.290 nan 0.000 0.549 274 I N -1.456 119.035 120.570 -0.130 0.000 2.454 274 I HA -0.194 3.978 4.170 0.003 0.000 0.254 274 I C 2.289 178.397 176.117 -0.014 0.000 1.156 274 I CA 1.787 62.992 61.300 -0.157 0.000 1.433 274 I CB -0.540 37.270 38.000 -0.317 0.000 1.082 274 I HN 0.635 nan 8.210 nan 0.000 0.432 275 H N 1.296 120.329 119.070 -0.062 0.000 2.357 275 H HA -0.107 4.450 4.556 0.002 0.000 0.301 275 H C 1.835 177.215 175.328 0.085 0.000 1.082 275 H CA 1.873 57.974 56.048 0.088 0.000 1.342 275 H CB -0.875 29.021 29.762 0.223 0.000 1.389 275 H HN 0.592 nan 8.280 nan 0.000 0.511 276 E N 1.083 120.967 120.200 -0.526 0.000 2.107 276 E HA -0.120 4.232 4.350 0.003 0.000 0.191 276 E C 2.158 178.715 176.600 -0.072 0.000 0.982 276 E CA 1.756 57.974 56.400 -0.303 0.000 0.809 276 E CB 0.143 29.602 29.700 -0.402 0.000 0.756 276 E HN 0.669 nan 8.360 nan 0.000 0.459 277 T N -1.980 112.518 114.554 -0.093 0.000 2.821 277 T HA -0.113 4.239 4.350 0.003 0.000 0.267 277 T C 1.961 176.641 174.700 -0.033 0.000 1.046 277 T CA 1.606 63.672 62.100 -0.058 0.000 1.139 277 T CB -0.659 68.162 68.868 -0.078 0.000 0.871 277 T HN -0.000 nan 8.240 nan 0.000 0.454 278 T N 0.883 115.432 114.554 -0.008 0.000 2.708 278 T HA -0.073 4.279 4.350 0.003 0.000 0.266 278 T C 1.470 176.170 174.700 0.001 0.000 1.037 278 T CA 1.547 63.647 62.100 0.000 0.000 1.146 278 T CB -0.681 68.213 68.868 0.043 0.000 0.865 278 T HN 0.543 nan 8.240 nan 0.000 0.435 279 Y N 2.311 122.582 120.300 -0.049 0.000 2.128 279 Y HA -0.193 4.358 4.550 0.002 0.000 0.284 279 Y C 2.125 177.991 175.900 -0.057 0.000 1.154 279 Y CA 1.503 59.583 58.100 -0.033 0.000 1.149 279 Y CB -0.741 37.731 38.460 0.020 0.000 0.976 279 Y HN 0.280 nan 8.280 nan 0.000 0.505 280 N N -0.950 117.725 118.700 -0.043 0.000 2.104 280 N HA -0.241 4.501 4.740 0.003 0.000 0.190 280 N C 2.086 177.496 175.510 -0.167 0.000 1.024 280 N CA 1.222 54.202 53.050 -0.116 0.000 0.853 280 N CB -0.371 38.101 38.487 -0.024 0.000 1.008 280 N HN 0.317 nan 8.380 nan 0.000 0.424 281 S N 1.082 116.698 115.700 -0.139 0.000 2.353 281 S HA -0.087 4.385 4.470 0.003 0.000 0.222 281 S C 1.929 176.410 174.600 -0.198 0.000 1.035 281 S CA 0.889 59.001 58.200 -0.148 0.000 1.025 281 S CB -0.302 62.827 63.200 -0.117 0.000 0.902 281 S HN 0.213 nan 8.310 nan 0.000 0.440 282 I N 1.346 121.761 120.570 -0.259 0.000 2.208 282 I HA -0.204 3.968 4.170 0.003 0.000 0.245 282 I C 2.341 178.282 176.117 -0.293 0.000 1.097 282 I CA 1.179 62.283 61.300 -0.325 0.000 1.363 282 I CB -0.311 37.365 38.000 -0.540 0.000 1.051 282 I HN 0.368 nan 8.210 nan 0.000 0.413 283 M N 0.066 119.451 119.600 -0.359 0.000 2.476 283 M HA -0.117 4.365 4.480 0.003 0.000 0.262 283 M C 1.912 178.123 176.300 -0.150 0.000 1.079 283 M CA 1.415 56.539 55.300 -0.294 0.000 1.104 283 M CB -0.881 31.457 32.600 -0.437 0.000 1.409 283 M HN 0.183 nan 8.290 nan 0.000 0.467 284 K N -0.766 119.562 120.400 -0.121 0.000 2.418 284 K HA 0.054 4.376 4.320 0.003 0.000 0.195 284 K C 0.453 177.092 176.600 0.066 0.000 1.035 284 K CA 0.064 56.338 56.287 -0.022 0.000 1.003 284 K CB 0.191 32.678 32.500 -0.023 0.000 0.793 284 K HN 0.295 nan 8.250 nan 0.000 0.494 285 C N 1.693 120.986 119.300 -0.013 0.000 2.443 285 C HA 0.148 4.610 4.460 0.003 0.000 0.369 285 C C 0.625 175.616 174.990 0.001 0.000 1.241 285 C CA -1.368 57.669 59.018 0.032 0.000 2.413 285 C CB 0.668 28.369 27.740 -0.066 0.000 2.451 285 C HN 0.401 nan 8.230 nan 0.000 0.595 286 D N 0.787 121.181 120.400 -0.010 0.000 2.648 286 D HA -0.085 4.557 4.640 0.003 0.000 0.229 286 D C 0.929 177.190 176.300 -0.065 0.000 1.119 286 D CA 0.355 54.319 54.000 -0.059 0.000 0.850 286 D CB 0.337 41.071 40.800 -0.110 0.000 1.169 286 D HN 0.565 nan 8.370 nan 0.000 0.489 287 I N 2.964 123.508 120.570 -0.044 0.000 2.315 287 I HA -0.288 3.884 4.170 0.003 0.000 0.251 287 I C 1.134 177.239 176.117 -0.020 0.000 1.125 287 I CA 1.271 62.557 61.300 -0.023 0.000 1.392 287 I CB 0.194 38.188 38.000 -0.010 0.000 1.065 287 I HN 0.349 nan 8.210 nan 0.000 0.424 288 D N 0.352 120.724 120.400 -0.045 0.000 2.348 288 D HA -0.049 4.593 4.640 0.003 0.000 0.216 288 D C 1.776 178.047 176.300 -0.049 0.000 0.970 288 D CA 1.183 55.160 54.000 -0.039 0.000 0.889 288 D CB 0.063 40.833 40.800 -0.051 0.000 0.912 288 D HN 0.655 nan 8.370 nan 0.000 0.524 289 I N -3.196 117.320 120.570 -0.090 0.000 4.139 289 I HA 0.217 4.389 4.170 0.003 0.000 0.335 289 I C 1.768 177.886 176.117 0.001 0.000 1.327 289 I CA -0.277 60.979 61.300 -0.074 0.000 1.112 289 I CB 0.356 38.194 38.000 -0.270 0.000 1.058 289 I HN -0.313 nan 8.210 nan 0.000 0.396 290 R N 2.031 122.532 120.500 0.002 0.000 2.096 290 R HA -0.167 4.175 4.340 0.003 0.000 0.235 290 R C 2.181 178.568 176.300 0.145 0.000 1.127 290 R CA 1.946 58.055 56.100 0.015 0.000 0.968 290 R CB -0.363 29.964 30.300 0.045 0.000 0.861 290 R HN 0.413 nan 8.270 nan 0.000 0.440 291 K N 1.059 121.568 120.400 0.182 0.000 2.032 291 K HA -0.193 4.129 4.320 0.003 0.000 0.209 291 K C 1.382 178.088 176.600 0.177 0.000 1.048 291 K CA 2.087 58.501 56.287 0.211 0.000 0.927 291 K CB -0.025 32.551 32.500 0.126 0.000 0.712 291 K HN 0.019 nan 8.250 nan 0.000 0.441 292 D N 0.339 120.816 120.400 0.129 0.000 2.178 292 D HA -0.131 4.511 4.640 0.003 0.000 0.201 292 D C 1.837 178.194 176.300 0.096 0.000 0.980 292 D CA 0.771 54.842 54.000 0.117 0.000 0.842 292 D CB -0.026 40.861 40.800 0.144 0.000 0.948 292 D HN 0.140 nan 8.370 nan 0.000 0.472 293 L N -0.100 121.157 121.223 0.058 0.000 2.027 293 L HA -0.140 4.202 4.340 0.003 0.000 0.206 293 L C 2.186 179.051 176.870 -0.008 0.000 1.074 293 L CA 1.335 56.163 54.840 -0.021 0.000 0.745 293 L CB -1.260 40.718 42.059 -0.134 0.000 0.898 293 L HN 0.078 nan 8.230 nan 0.000 0.433 294 Y N -0.257 120.067 120.300 0.042 0.000 2.207 294 Y HA -0.208 4.344 4.550 0.003 0.000 0.287 294 Y C 2.393 178.322 175.900 0.048 0.000 1.156 294 Y CA 1.328 59.459 58.100 0.050 0.000 1.182 294 Y CB -0.719 37.774 38.460 0.054 0.000 0.979 294 Y HN 0.183 nan 8.280 nan 0.000 0.521 295 A N -0.860 122.083 122.820 0.205 0.000 2.238 295 A HA 0.033 4.355 4.320 0.003 0.000 0.208 295 A C 0.720 178.359 177.584 0.092 0.000 1.177 295 A CA 0.532 52.647 52.037 0.129 0.000 0.804 295 A CB -0.254 18.809 19.000 0.105 0.000 0.823 295 A HN 0.400 nan 8.150 nan 0.000 0.482 296 N N 0.935 119.684 118.700 0.082 0.000 2.672 296 N HA 0.089 4.831 4.740 0.003 0.000 0.295 296 N C -1.508 174.027 175.510 0.042 0.000 1.924 296 N CA -0.196 52.887 53.050 0.055 0.000 0.851 296 N CB 0.351 38.865 38.487 0.046 0.000 1.281 296 N HN 0.291 nan 8.380 nan 0.000 0.494 297 N N 0.471 119.202 118.700 0.053 0.000 2.415 297 N HA 0.147 4.889 4.740 0.003 0.000 0.250 297 N C -0.451 175.082 175.510 0.039 0.000 1.127 297 N CA 0.068 53.144 53.050 0.043 0.000 0.945 297 N CB 1.213 39.740 38.487 0.067 0.000 1.196 297 N HN 0.004 nan 8.380 nan 0.000 0.499 298 V N 3.698 123.626 119.914 0.023 0.000 2.394 298 V HA 0.301 4.423 4.120 0.003 0.000 0.282 298 V C 0.313 176.418 176.094 0.019 0.000 1.031 298 V CA -0.537 61.776 62.300 0.021 0.000 0.881 298 V CB 1.062 32.891 31.823 0.011 0.000 0.982 298 V HN 0.630 nan 8.190 nan 0.000 0.451 299 M N 4.699 124.315 119.600 0.026 0.000 2.233 299 M HA 0.519 5.001 4.480 0.003 0.000 0.355 299 M C 0.024 176.333 176.300 0.016 0.000 1.191 299 M CA 0.103 55.418 55.300 0.024 0.000 1.101 299 M CB 1.714 34.336 32.600 0.038 0.000 1.592 299 M HN 0.812 nan 8.290 nan 0.000 0.461 300 S N 1.624 117.330 115.700 0.010 0.000 2.569 300 S HA 0.992 5.464 4.470 0.003 0.000 0.280 300 S C -0.384 174.216 174.600 -0.000 0.000 1.111 300 S CA -0.290 57.913 58.200 0.005 0.000 0.887 300 S CB 2.108 65.313 63.200 0.009 0.000 1.095 300 S HN 1.271 nan 8.310 nan 0.000 0.476 301 G N 0.058 108.849 108.800 -0.015 0.000 2.629 301 G HA2 0.335 4.297 3.960 0.003 0.000 0.686 301 G HA3 0.335 4.297 3.960 0.003 0.000 0.686 301 G C 0.638 175.501 174.900 -0.060 0.000 1.232 301 G CA -0.120 44.965 45.100 -0.025 0.000 0.803 301 G HN 1.681 nan 8.290 nan 0.000 0.638 302 G N -0.798 107.953 108.800 -0.081 0.000 2.442 302 G HA2 0.018 3.980 3.960 0.003 0.000 0.219 302 G HA3 0.018 3.980 3.960 0.003 0.000 0.219 302 G C 1.717 176.543 174.900 -0.125 0.000 1.141 302 G CA 2.299 47.325 45.100 -0.123 0.000 0.763 302 G HN 1.321 nan 8.290 nan 0.000 0.554 303 T N 0.752 115.275 114.554 -0.052 0.000 3.118 303 T HA -0.021 4.331 4.350 0.003 0.000 0.260 303 T C 2.437 177.200 174.700 0.106 0.000 1.139 303 T CA 1.521 63.637 62.100 0.027 0.000 1.085 303 T CB -0.211 68.704 68.868 0.077 0.000 0.934 303 T HN 0.552 nan 8.240 nan 0.000 0.518 304 T N -0.706 113.869 114.554 0.035 0.000 3.169 304 T HA 0.193 4.545 4.350 0.003 0.000 0.250 304 T C 1.638 176.367 174.700 0.049 0.000 1.111 304 T CA -0.079 62.067 62.100 0.077 0.000 1.010 304 T CB -0.251 68.642 68.868 0.041 0.000 0.984 304 T HN 0.087 nan 8.240 nan 0.000 0.537 305 M N 0.686 120.236 119.600 -0.085 0.000 2.619 305 M HA 0.227 4.709 4.480 0.003 0.000 0.251 305 M C -0.350 175.886 176.300 -0.105 0.000 1.106 305 M CA -0.057 55.163 55.300 -0.132 0.000 1.086 305 M CB -0.977 31.495 32.600 -0.213 0.000 1.465 305 M HN 0.323 nan 8.290 nan 0.000 0.506 306 Y N 1.736 122.065 120.300 0.049 0.000 2.721 306 Y HA 0.041 4.592 4.550 0.002 0.000 0.329 306 Y C -1.685 174.280 175.900 0.108 0.000 1.211 306 Y CA -1.802 56.351 58.100 0.088 0.000 1.512 306 Y CB -0.873 37.650 38.460 0.105 0.000 1.249 306 Y HN 0.106 nan 8.280 nan 0.000 0.549 307 P HA 0.021 nan 4.420 nan 0.000 0.265 307 P C 0.857 178.302 177.300 0.242 0.000 1.187 307 P CA 1.523 64.743 63.100 0.200 0.000 0.766 307 P CB 0.586 32.388 31.700 0.170 0.000 0.820 308 G N 2.538 111.437 108.800 0.166 0.000 2.205 308 G HA2 -0.357 3.605 3.960 0.003 0.000 0.261 308 G HA3 -0.357 3.605 3.960 0.003 0.000 0.261 308 G C 0.933 175.918 174.900 0.142 0.000 0.980 308 G CA 0.278 45.467 45.100 0.148 0.000 0.632 308 G HN 0.569 nan 8.290 nan 0.000 0.533 309 I N 0.773 121.455 120.570 0.187 0.000 2.286 309 I HA 0.055 4.227 4.170 0.003 0.000 0.248 309 I C 2.890 179.116 176.117 0.182 0.000 1.115 309 I CA 2.220 63.653 61.300 0.222 0.000 1.392 309 I CB -0.209 37.946 38.000 0.258 0.000 1.065 309 I HN 0.363 nan 8.210 nan 0.000 0.418 310 A N 0.080 122.979 122.820 0.131 0.000 1.898 310 A HA -0.228 4.094 4.320 0.003 0.000 0.216 310 A C 1.936 179.570 177.584 0.083 0.000 1.181 310 A CA 1.980 54.079 52.037 0.104 0.000 0.620 310 A CB -0.678 18.370 19.000 0.080 0.000 0.819 310 A HN 0.424 nan 8.150 nan 0.000 0.442 311 D N -0.778 119.660 120.400 0.064 0.000 2.144 311 D HA -0.134 4.508 4.640 0.003 0.000 0.199 311 D C 2.112 178.418 176.300 0.010 0.000 0.984 311 D CA 1.422 55.443 54.000 0.034 0.000 0.834 311 D CB -0.208 40.607 40.800 0.024 0.000 0.955 311 D HN 0.387 nan 8.370 nan 0.000 0.465 312 R N 0.116 120.613 120.500 -0.006 0.000 2.075 312 R HA 0.010 4.352 4.340 0.003 0.000 0.232 312 R C 2.086 178.359 176.300 -0.044 0.000 1.126 312 R CA 0.970 57.002 56.100 -0.113 0.000 0.963 312 R CB -0.383 29.746 30.300 -0.285 0.000 0.858 312 R HN 0.041 nan 8.270 nan 0.000 0.435 313 M N 0.318 119.989 119.600 0.118 0.000 2.117 313 M HA -0.142 4.340 4.480 0.003 0.000 0.262 313 M C 2.139 178.518 176.300 0.132 0.000 1.065 313 M CA 1.713 57.133 55.300 0.199 0.000 1.114 313 M CB -0.769 31.962 32.600 0.219 0.000 1.361 313 M HN 0.239 nan 8.290 nan 0.000 0.408 314 Q N 0.880 120.735 119.800 0.091 0.000 2.061 314 Q HA -0.208 4.134 4.340 0.003 0.000 0.204 314 Q C 1.937 177.968 176.000 0.051 0.000 0.984 314 Q CA 2.226 58.073 55.803 0.073 0.000 0.846 314 Q CB -0.278 28.492 28.738 0.053 0.000 0.902 314 Q HN 0.448 nan 8.270 nan 0.000 0.421 315 K N -0.525 119.887 120.400 0.019 0.000 2.026 315 K HA -0.188 4.135 4.320 0.003 0.000 0.208 315 K C 1.877 178.480 176.600 0.005 0.000 1.048 315 K CA 1.594 57.877 56.287 -0.008 0.000 0.929 315 K CB -0.049 32.422 32.500 -0.049 0.000 0.713 315 K HN 0.192 nan 8.250 nan 0.000 0.439 316 E N 0.688 120.898 120.200 0.016 0.000 2.072 316 E HA -0.147 4.205 4.350 0.003 0.000 0.191 316 E C 2.127 178.806 176.600 0.132 0.000 0.985 316 E CA 1.082 57.522 56.400 0.067 0.000 0.801 316 E CB -0.126 29.620 29.700 0.077 0.000 0.750 316 E HN 0.459 nan 8.360 nan 0.000 0.452 317 I N 1.043 121.708 120.570 0.157 0.000 2.315 317 I HA -0.201 3.971 4.170 0.003 0.000 0.248 317 I C 2.277 178.465 176.117 0.118 0.000 1.117 317 I CA 1.033 62.447 61.300 0.190 0.000 1.404 317 I CB -0.433 37.718 38.000 0.252 0.000 1.071 317 I HN 0.036 nan 8.210 nan 0.000 0.419 318 T N 0.961 115.554 114.554 0.066 0.000 2.720 318 T HA -0.188 4.164 4.350 0.003 0.000 0.268 318 T C 2.015 176.709 174.700 -0.010 0.000 1.037 318 T CA 1.594 63.701 62.100 0.012 0.000 1.144 318 T CB -0.246 68.626 68.868 0.007 0.000 0.864 318 T HN 0.500 nan 8.240 nan 0.000 0.444 319 A N 0.505 123.324 122.820 -0.002 0.000 2.015 319 A HA 0.136 4.458 4.320 0.003 0.000 0.219 319 A C 2.194 179.742 177.584 -0.061 0.000 1.163 319 A CA 0.940 52.964 52.037 -0.023 0.000 0.646 319 A CB -0.517 18.477 19.000 -0.010 0.000 0.806 319 A HN 0.486 nan 8.150 nan 0.000 0.448 320 L N -1.157 120.018 121.223 -0.080 0.000 2.249 320 L HA 0.177 4.519 4.340 0.003 0.000 0.207 320 L C 1.573 178.329 176.870 -0.190 0.000 1.090 320 L CA 0.309 54.995 54.840 -0.258 0.000 0.802 320 L CB -0.309 41.507 42.059 -0.405 0.000 0.947 320 L HN 0.371 nan 8.230 nan 0.000 0.453 321 A N -0.103 122.703 122.820 -0.023 0.000 2.271 321 A HA 0.504 4.826 4.320 0.003 0.000 0.288 321 A C -2.210 175.337 177.584 -0.062 0.000 1.094 321 A CA -1.273 50.758 52.037 -0.010 0.000 0.828 321 A CB -0.378 18.450 19.000 -0.287 0.000 1.091 321 A HN -0.066 nan 8.150 nan 0.000 0.493 322 P HA -0.008 nan 4.420 nan 0.000 0.265 322 P C 1.005 178.257 177.300 -0.080 0.000 1.187 322 P CA 0.762 63.829 63.100 -0.054 0.000 0.766 322 P CB 0.622 32.294 31.700 -0.046 0.000 0.820 323 S N 0.907 116.576 115.700 -0.051 0.000 2.442 323 S HA -0.155 4.317 4.470 0.003 0.000 0.236 323 S C 1.397 175.967 174.600 -0.050 0.000 1.007 323 S CA 1.688 59.860 58.200 -0.047 0.000 0.965 323 S CB -1.348 61.834 63.200 -0.030 0.000 0.773 323 S HN 0.593 nan 8.310 nan 0.000 0.504 324 T N -1.737 112.786 114.554 -0.051 0.000 3.107 324 T HA 0.359 4.711 4.350 0.003 0.000 0.249 324 T C 0.389 175.051 174.700 -0.063 0.000 1.096 324 T CA -0.342 61.732 62.100 -0.044 0.000 1.012 324 T CB -0.461 68.390 68.868 -0.028 0.000 0.977 324 T HN 0.314 nan 8.240 nan 0.000 0.527 325 M N 2.750 122.282 119.600 -0.113 0.000 2.217 325 M HA 0.379 4.861 4.480 0.003 0.000 0.352 325 M C -0.062 176.170 176.300 -0.113 0.000 1.376 325 M CA -0.609 54.588 55.300 -0.171 0.000 1.107 325 M CB 0.581 32.936 32.600 -0.410 0.000 1.723 325 M HN -0.099 nan 8.290 nan 0.000 0.461 326 K N 5.492 125.861 120.400 -0.051 0.000 2.349 326 K HA 0.432 4.754 4.320 0.003 0.000 0.289 326 K C -1.483 175.136 176.600 0.032 0.000 1.064 326 K CA 0.390 56.676 56.287 -0.003 0.000 0.947 326 K CB -0.181 32.332 32.500 0.022 0.000 1.007 326 K HN 0.726 nan 8.250 nan 0.000 0.478 327 I N 4.140 124.733 120.570 0.039 0.000 2.433 327 I HA 0.365 4.537 4.170 0.003 0.000 0.292 327 I C -0.380 175.788 176.117 0.085 0.000 1.001 327 I CA -0.796 60.561 61.300 0.095 0.000 1.119 327 I CB 1.914 39.968 38.000 0.089 0.000 1.289 327 I HN 0.456 nan 8.210 nan 0.000 0.438 328 K N 6.789 127.250 120.400 0.102 0.000 2.507 328 K HA 0.537 4.859 4.320 0.003 0.000 0.251 328 K C -1.563 175.087 176.600 0.083 0.000 0.943 328 K CA -0.629 55.705 56.287 0.078 0.000 0.794 328 K CB 1.657 34.196 32.500 0.065 0.000 1.188 328 K HN 0.405 nan 8.250 nan 0.000 0.428 329 I N 5.448 126.063 120.570 0.074 0.000 2.336 329 I HA 0.332 4.504 4.170 0.003 0.000 0.292 329 I C -0.196 175.956 176.117 0.058 0.000 0.991 329 I CA -0.894 60.449 61.300 0.073 0.000 1.227 329 I CB 0.964 39.013 38.000 0.082 0.000 1.366 329 I HN 0.526 nan 8.210 nan 0.000 0.466 330 I N 5.502 126.103 120.570 0.052 0.000 2.355 330 I HA 0.526 4.698 4.170 0.003 0.000 0.288 330 I C 0.270 176.412 176.117 0.041 0.000 0.999 330 I CA -0.101 61.225 61.300 0.043 0.000 1.163 330 I CB 1.761 39.783 38.000 0.038 0.000 1.316 330 I HN 0.674 nan 8.210 nan 0.000 0.454 331 A N 7.624 130.468 122.820 0.040 0.000 2.763 331 A HA 0.755 5.077 4.320 0.003 0.000 0.325 331 A C -2.612 174.989 177.584 0.030 0.000 1.209 331 A CA -1.342 50.717 52.037 0.037 0.000 0.764 331 A CB -0.204 18.825 19.000 0.048 0.000 1.120 331 A HN 0.409 nan 8.150 nan 0.000 0.463 332 P HA 0.232 nan 4.420 nan 0.000 0.268 332 P C -2.004 175.306 177.300 0.016 0.000 1.205 332 P CA -1.065 62.050 63.100 0.025 0.000 0.771 332 P CB 0.632 32.350 31.700 0.030 0.000 0.858 333 P HA -0.179 nan 4.420 nan 0.000 0.218 333 P C 0.974 178.269 177.300 -0.008 0.000 1.148 333 P CA 1.342 64.445 63.100 0.006 0.000 0.822 333 P CB -0.115 31.594 31.700 0.015 0.000 0.784 334 E N 0.853 121.062 120.200 0.014 0.000 2.445 334 E HA -0.080 4.272 4.350 0.003 0.000 0.189 334 E C 1.398 177.992 176.600 -0.010 0.000 1.069 334 E CA 0.013 56.428 56.400 0.024 0.000 0.871 334 E CB -0.623 29.133 29.700 0.094 0.000 0.991 334 E HN 0.365 nan 8.360 nan 0.000 0.481 335 R N 1.278 121.757 120.500 -0.035 0.000 2.293 335 R HA -0.019 4.323 4.340 0.003 0.000 0.219 335 R C 1.479 177.726 176.300 -0.088 0.000 1.091 335 R CA 0.678 56.759 56.100 -0.032 0.000 1.004 335 R CB -0.389 29.901 30.300 -0.016 0.000 0.865 335 R HN -0.004 nan 8.270 nan 0.000 0.469 336 K N 0.069 120.331 120.400 -0.230 0.000 2.211 336 K HA -0.131 4.191 4.320 0.003 0.000 0.204 336 K C 0.350 176.746 176.600 -0.339 0.000 1.047 336 K CA 1.392 57.436 56.287 -0.405 0.000 0.935 336 K CB 0.015 32.049 32.500 -0.778 0.000 0.728 336 K HN 0.307 nan 8.250 nan 0.000 0.452 337 Y N -0.968 119.355 120.300 0.039 0.000 2.641 337 Y HA 0.243 4.795 4.550 0.003 0.000 0.248 337 Y C 1.637 177.625 175.900 0.146 0.000 1.170 337 Y CA -0.715 57.437 58.100 0.086 0.000 1.201 337 Y CB 0.213 38.704 38.460 0.052 0.000 1.232 337 Y HN -0.107 nan 8.280 nan 0.000 0.537 338 S N 0.038 115.854 115.700 0.193 0.000 2.365 338 S HA -0.192 4.280 4.470 0.003 0.000 0.225 338 S C 2.217 176.899 174.600 0.136 0.000 1.039 338 S CA 1.864 60.150 58.200 0.142 0.000 1.033 338 S CB -0.502 62.741 63.200 0.071 0.000 0.887 338 S HN 0.284 nan 8.310 nan 0.000 0.447 339 V N 0.052 120.044 119.914 0.129 0.000 2.255 339 V HA -0.225 3.897 4.120 0.003 0.000 0.247 339 V C 1.855 178.019 176.094 0.116 0.000 1.051 339 V CA 2.025 64.381 62.300 0.093 0.000 1.018 339 V CB -0.743 31.135 31.823 0.091 0.000 0.641 339 V HN 0.698 nan 8.190 nan 0.000 0.445 340 W N 0.388 121.720 121.300 0.052 0.000 2.338 340 W HA -0.187 4.474 4.660 0.002 0.000 0.304 340 W C 2.257 178.789 176.519 0.020 0.000 1.212 340 W CA 1.905 59.268 57.345 0.030 0.000 1.264 340 W CB -0.174 29.298 29.460 0.020 0.000 1.142 340 W HN 0.186 nan 8.180 nan 0.000 0.512 341 I N 0.365 121.135 120.570 0.334 0.000 2.226 341 I HA -0.211 3.961 4.170 0.003 0.000 0.245 341 I C 2.672 178.753 176.117 -0.061 0.000 1.100 341 I CA 1.493 62.907 61.300 0.190 0.000 1.374 341 I CB -1.305 36.853 38.000 0.264 0.000 1.057 341 I HN 0.167 nan 8.210 nan 0.000 0.413 342 G N 0.658 109.438 108.800 -0.033 0.000 2.446 342 G HA2 -0.218 3.744 3.960 0.003 0.000 0.217 342 G HA3 -0.218 3.744 3.960 0.003 0.000 0.217 342 G C 1.733 176.532 174.900 -0.169 0.000 1.168 342 G CA 0.895 45.964 45.100 -0.052 0.000 0.771 342 G HN 0.496 nan 8.290 nan 0.000 0.551 343 G N 0.297 108.937 108.800 -0.267 0.000 2.440 343 G HA2 -0.218 3.744 3.960 0.003 0.000 0.218 343 G HA3 -0.218 3.744 3.960 0.003 0.000 0.218 343 G C 2.100 176.692 174.900 -0.514 0.000 1.154 343 G CA 1.644 46.511 45.100 -0.387 0.000 0.767 343 G HN 0.520 nan 8.290 nan 0.000 0.552 344 S N 0.141 115.426 115.700 -0.691 0.000 2.368 344 S HA -0.074 4.398 4.470 0.003 0.000 0.225 344 S C 2.417 176.826 174.600 -0.318 0.000 1.030 344 S CA 1.205 59.044 58.200 -0.601 0.000 0.999 344 S CB -0.278 62.479 63.200 -0.739 0.000 0.844 344 S HN 0.383 nan 8.310 nan 0.000 0.459 345 I N 0.878 121.293 120.570 -0.257 0.000 2.163 345 I HA -0.141 4.031 4.170 0.003 0.000 0.240 345 I C 2.388 178.337 176.117 -0.280 0.000 1.081 345 I CA 0.991 62.175 61.300 -0.193 0.000 1.353 345 I CB -0.450 37.470 38.000 -0.132 0.000 1.054 345 I HN 0.326 nan 8.210 nan 0.000 0.407 346 L N 1.491 122.485 121.223 -0.381 0.000 1.989 346 L HA -0.193 4.149 4.340 0.003 0.000 0.211 346 L C 2.496 178.789 176.870 -0.961 0.000 1.071 346 L CA 2.297 56.767 54.840 -0.616 0.000 0.749 346 L CB -0.794 40.883 42.059 -0.637 0.000 0.890 346 L HN 0.208 nan 8.230 nan 0.000 0.431 347 A N -2.022 120.283 122.820 -0.858 0.000 2.121 347 A HA -0.102 4.220 4.320 0.003 0.000 0.218 347 A C 2.274 179.785 177.584 -0.120 0.000 1.154 347 A CA 1.625 53.285 52.037 -0.628 0.000 0.679 347 A CB -0.604 18.277 19.000 -0.198 0.000 0.795 347 A HN 0.544 nan 8.150 nan 0.000 0.458 348 S N -0.555 115.056 115.700 -0.149 0.000 2.501 348 S HA 0.243 4.715 4.470 0.003 0.000 0.220 348 S C 0.581 175.179 174.600 -0.003 0.000 0.997 348 S CA -0.291 57.896 58.200 -0.021 0.000 0.919 348 S CB -0.224 62.953 63.200 -0.037 0.000 0.778 348 S HN 0.488 nan 8.310 nan 0.000 0.523 349 L N 2.555 123.744 121.223 -0.056 0.000 2.453 349 L HA 0.092 4.434 4.340 0.003 0.000 0.272 349 L C 1.781 178.686 176.870 0.058 0.000 1.182 349 L CA -0.399 54.428 54.840 -0.021 0.000 0.858 349 L CB 0.481 42.497 42.059 -0.072 0.000 1.120 349 L HN 0.271 nan 8.230 nan 0.000 0.474 350 S N 0.069 115.793 115.700 0.039 0.000 2.387 350 S HA -0.209 4.263 4.470 0.003 0.000 0.230 350 S C 1.639 176.275 174.600 0.060 0.000 1.035 350 S CA 1.561 59.792 58.200 0.053 0.000 1.014 350 S CB -0.738 62.479 63.200 0.029 0.000 0.836 350 S HN 0.878 nan 8.310 nan 0.000 0.466 351 T N -2.277 112.303 114.554 0.044 0.000 3.085 351 T HA 0.151 4.503 4.350 0.003 0.000 0.263 351 T C 1.191 175.920 174.700 0.047 0.000 1.127 351 T CA 0.283 62.403 62.100 0.034 0.000 1.103 351 T CB -0.611 68.263 68.868 0.010 0.000 0.921 351 T HN 0.341 nan 8.240 nan 0.000 0.510 352 F N 1.617 121.499 119.950 -0.115 0.000 2.615 352 F HA 0.260 4.789 4.527 0.003 0.000 0.297 352 F C 2.250 177.954 175.800 -0.160 0.000 1.124 352 F CA -0.040 57.818 58.000 -0.238 0.000 1.451 352 F CB -0.225 38.561 39.000 -0.357 0.000 1.103 352 F HN 0.037 nan 8.300 nan 0.000 0.569 353 Q N 0.414 120.257 119.800 0.071 0.000 2.133 353 Q HA -0.256 4.086 4.340 0.003 0.000 0.208 353 Q C 2.211 178.288 176.000 0.129 0.000 0.991 353 Q CA 2.243 58.166 55.803 0.199 0.000 0.867 353 Q CB -0.415 28.417 28.738 0.156 0.000 0.911 353 Q HN 0.523 nan 8.270 nan 0.000 0.417 354 Q N -1.020 118.770 119.800 -0.016 0.000 2.360 354 Q HA 0.019 4.361 4.340 0.003 0.000 0.202 354 Q C 1.256 177.197 176.000 -0.099 0.000 0.915 354 Q CA 0.522 56.316 55.803 -0.014 0.000 0.943 354 Q CB 0.139 28.877 28.738 -0.000 0.000 1.064 354 Q HN 0.463 nan 8.270 nan 0.000 0.511 355 M N -0.673 118.709 119.600 -0.363 0.000 2.476 355 M HA 0.134 4.616 4.480 0.003 0.000 0.262 355 M C -0.232 175.830 176.300 -0.398 0.000 1.111 355 M CA 0.147 55.156 55.300 -0.486 0.000 1.127 355 M CB 0.077 32.155 32.600 -0.869 0.000 1.376 355 M HN 0.073 nan 8.290 nan 0.000 0.465 356 W N 1.745 122.797 121.300 -0.413 0.000 2.274 356 W HA 0.083 4.744 4.660 0.003 0.000 0.345 356 W C -0.061 176.498 176.519 0.067 0.000 1.265 356 W CA -0.431 56.858 57.345 -0.093 0.000 1.293 356 W CB 0.024 29.443 29.460 -0.068 0.000 1.175 356 W HN 0.008 nan 8.180 nan 0.000 0.577 357 I N 3.516 124.357 120.570 0.452 0.000 2.396 357 I HA 0.074 4.246 4.170 0.003 0.000 0.289 357 I C 0.977 177.354 176.117 0.434 0.000 1.056 357 I CA -0.316 61.202 61.300 0.364 0.000 1.365 357 I CB 0.085 38.314 38.000 0.381 0.000 1.407 357 I HN 0.361 nan 8.210 nan 0.000 0.509 358 T N 1.859 116.558 114.554 0.243 0.000 2.874 358 T HA 0.226 4.579 4.350 0.003 0.000 0.281 358 T C 0.957 175.663 174.700 0.011 0.000 0.994 358 T CA -0.824 61.386 62.100 0.183 0.000 1.015 358 T CB 1.827 70.748 68.868 0.088 0.000 1.028 358 T HN 0.518 nan 8.240 nan 0.000 0.523 359 K N 0.545 120.982 120.400 0.061 0.000 2.063 359 K HA -0.203 4.119 4.320 0.003 0.000 0.208 359 K C 2.397 178.904 176.600 -0.154 0.000 1.048 359 K CA 2.052 58.253 56.287 -0.144 0.000 0.928 359 K CB -0.722 31.828 32.500 0.083 0.000 0.713 359 K HN 0.821 nan 8.250 nan 0.000 0.442 360 Q N 0.413 120.174 119.800 -0.064 0.000 2.030 360 Q HA -0.221 4.121 4.340 0.003 0.000 0.204 360 Q C 1.832 177.783 176.000 -0.082 0.000 0.986 360 Q CA 2.198 57.967 55.803 -0.057 0.000 0.843 360 Q CB -0.130 28.591 28.738 -0.027 0.000 0.904 360 Q HN 0.505 nan 8.270 nan 0.000 0.420 361 E N -0.753 119.403 120.200 -0.073 0.000 2.110 361 E HA -0.230 4.122 4.350 0.003 0.000 0.193 361 E C 1.754 178.279 176.600 -0.125 0.000 0.988 361 E CA 1.266 57.624 56.400 -0.070 0.000 0.804 361 E CB -0.228 29.462 29.700 -0.016 0.000 0.745 361 E HN 0.471 nan 8.360 nan 0.000 0.458 362 Y N 2.000 122.074 120.300 -0.376 0.000 2.200 362 Y HA -0.204 4.348 4.550 0.003 0.000 0.290 362 Y C 1.648 177.371 175.900 -0.296 0.000 1.137 362 Y CA 1.630 59.450 58.100 -0.467 0.000 1.163 362 Y CB 0.042 37.832 38.460 -1.116 0.000 0.988 362 Y HN -0.049 nan 8.280 nan 0.000 0.518 363 D N 0.193 120.442 120.400 -0.251 0.000 2.144 363 D HA -0.160 4.482 4.640 0.003 0.000 0.199 363 D C 1.929 178.096 176.300 -0.222 0.000 0.984 363 D CA 1.713 55.580 54.000 -0.222 0.000 0.834 363 D CB -0.188 40.554 40.800 -0.096 0.000 0.955 363 D HN 0.573 nan 8.370 nan 0.000 0.465 364 E N 0.220 120.315 120.200 -0.175 0.000 2.047 364 E HA -0.028 4.324 4.350 0.003 0.000 0.191 364 E C 1.833 178.337 176.600 -0.160 0.000 0.987 364 E CA 1.126 57.445 56.400 -0.136 0.000 0.799 364 E CB 0.068 29.712 29.700 -0.093 0.000 0.752 364 E HN 0.195 nan 8.360 nan 0.000 0.449 365 A N 0.308 123.011 122.820 -0.195 0.000 2.140 365 A HA 0.431 4.753 4.320 0.003 0.000 0.209 365 A C 1.091 178.534 177.584 -0.235 0.000 1.181 365 A CA 0.722 52.657 52.037 -0.169 0.000 0.824 365 A CB 0.115 19.049 19.000 -0.110 0.000 0.879 365 A HN 0.303 nan 8.150 nan 0.000 0.480 366 G N -0.656 107.877 108.800 -0.445 0.000 2.741 366 G HA2 -0.159 3.803 3.960 0.003 0.000 0.222 366 G HA3 -0.159 3.803 3.960 0.003 0.000 0.222 366 G C -1.625 173.068 174.900 -0.345 0.000 1.364 366 G CA -0.192 44.556 45.100 -0.586 0.000 0.866 366 G HN 0.076 nan 8.290 nan 0.000 0.555 367 P HA -0.035 nan 4.420 nan 0.000 0.222 367 P C 2.090 179.403 177.300 0.022 0.000 1.147 367 P CA 2.269 65.463 63.100 0.156 0.000 0.790 367 P CB -0.116 31.676 31.700 0.153 0.000 0.780 368 S N -1.029 114.669 115.700 -0.002 0.000 2.507 368 S HA -0.126 4.346 4.470 0.003 0.000 0.235 368 S C 1.835 176.426 174.600 -0.015 0.000 0.988 368 S CA 0.395 58.620 58.200 0.041 0.000 0.944 368 S CB -1.479 61.783 63.200 0.104 0.000 0.762 368 S HN -0.004 nan 8.310 nan 0.000 0.526 369 I N 1.640 122.191 120.570 -0.032 0.000 2.399 369 I HA -0.108 4.064 4.170 0.003 0.000 0.254 369 I C 2.271 178.347 176.117 -0.069 0.000 1.146 369 I CA 0.751 62.035 61.300 -0.028 0.000 1.412 369 I CB -0.424 37.576 38.000 0.000 0.000 1.076 369 I HN 0.284 nan 8.210 nan 0.000 0.432 370 V N 0.326 120.150 119.914 -0.149 0.000 2.594 370 V HA -0.325 3.797 4.120 0.003 0.000 0.253 370 V C 2.116 178.041 176.094 -0.282 0.000 1.069 370 V CA 2.332 64.498 62.300 -0.224 0.000 1.082 370 V CB -0.842 30.834 31.823 -0.245 0.000 0.680 370 V HN 0.642 nan 8.190 nan 0.000 0.469 371 H N -0.726 118.292 119.070 -0.087 0.000 2.529 371 H HA 0.094 4.652 4.556 0.003 0.000 0.277 371 H C 2.345 177.529 175.328 -0.242 0.000 0.999 371 H CA 0.993 56.953 56.048 -0.146 0.000 1.256 371 H CB 0.147 29.851 29.762 -0.097 0.000 1.402 371 H HN 0.359 nan 8.280 nan 0.000 0.566 372 R N -0.176 120.261 120.500 -0.107 0.000 2.225 372 R HA 0.118 4.460 4.340 0.003 0.000 0.194 372 R C 1.397 177.601 176.300 -0.161 0.000 0.957 372 R CA 0.239 56.250 56.100 -0.149 0.000 1.042 372 R CB 0.470 30.734 30.300 -0.060 0.000 1.004 372 R HN 0.092 nan 8.270 nan 0.000 0.509 373 K N 0.003 120.334 120.400 -0.116 0.000 2.334 373 K HA 0.179 4.501 4.320 0.003 0.000 0.195 373 K C 0.222 176.783 176.600 -0.065 0.000 1.045 373 K CA 0.423 56.688 56.287 -0.037 0.000 1.004 373 K CB 0.829 33.337 32.500 0.014 0.000 0.837 373 K HN 0.054 nan 8.250 nan 0.000 0.510 374 C N 1.840 121.010 119.300 -0.218 0.000 2.356 374 C HA 0.473 4.935 4.460 0.003 0.000 0.324 374 C C 0.240 175.140 174.990 -0.150 0.000 1.167 374 C CA -1.334 57.517 59.018 -0.278 0.000 1.420 374 C CB -1.112 26.325 27.740 -0.506 0.000 2.036 374 C HN 0.112 nan 8.230 nan 0.000 0.435 375 F N 0.000 119.987 119.950 0.062 0.000 2.286 375 F HA 0.000 4.529 4.527 0.003 0.000 0.279 375 F CA 0.000 58.065 58.000 0.108 0.000 1.383 375 F CB 0.000 39.109 39.000 0.182 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574