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 1pfx_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGENAKPG QFPWQVLLNG KXIDAFcGGS IINEKWVVTA AHcIPGVKIT DATA SEQUENCE VVAGEYNTEE TEPTEQRRNV IRAIPHHSYT VNKYSHDIAL LELDEPLTLN DATA SEQUENCE SYVTPICIAD KEYIFLKFGS GYVSGWGRVF XNRGRSATIL QYLKVPLVDR DATA SEQUENCE ATcLRSTKFT IYSNMFcAFH EGKDScQGDS GGPHVTEVEG TSFLTGIISW DATA SEQUENCE GEXEcVKGKY GIYTKVSRYV NWIKEKTKLT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.122 176.117 0.008 0.000 1.063 16 I CA 0.000 61.309 61.300 0.014 0.000 1.566 16 I CB 0.000 38.000 38.000 0.000 0.000 1.214 17 V N 2.859 122.799 119.914 0.044 0.000 2.461 17 V HA 0.553 nan 4.120 nan 0.000 0.275 17 V C 0.466 176.599 176.094 0.064 0.000 1.047 17 V CA -2.343 59.995 62.300 0.064 0.000 0.955 17 V CB -0.654 31.226 31.823 0.095 0.000 0.988 17 V HN 0.933 9.160 8.190 0.062 0.000 0.471 18 G N 7.427 116.261 108.800 0.057 0.000 2.153 18 G HA2 -0.416 nan 3.960 nan 0.000 0.252 18 G HA3 -0.416 nan 3.960 nan 0.000 0.252 18 G C -0.742 174.149 174.900 -0.015 0.000 0.994 18 G CA 0.562 45.675 45.100 0.022 0.000 0.698 18 G HN 0.282 8.616 8.290 0.073 0.000 0.521 19 G N -1.432 107.359 108.800 -0.015 0.000 2.582 19 G HA2 0.270 nan 3.960 nan 0.000 0.232 19 G HA3 0.270 nan 3.960 nan 0.000 0.232 19 G C -1.875 172.976 174.900 -0.081 0.000 1.458 19 G CA -1.029 44.035 45.100 -0.060 0.000 1.062 19 G HN -0.783 7.461 8.290 -0.005 0.043 0.566 20 E N -2.886 117.237 120.200 -0.128 0.000 2.429 20 E HA 0.245 nan 4.350 nan 0.000 0.276 20 E C -1.881 174.791 176.600 0.120 0.000 0.953 20 E CA -1.967 54.411 56.400 -0.036 0.000 0.787 20 E CB 3.520 33.174 29.700 -0.076 0.000 1.307 20 E HN 0.111 8.344 8.360 -0.212 0.000 0.458 21 N N 0.610 119.410 118.700 0.166 0.000 2.513 21 N HA 0.178 nan 4.740 nan 0.000 0.268 21 N C -1.140 174.565 175.510 0.325 0.000 1.180 21 N CA 0.546 53.706 53.050 0.184 0.000 0.948 21 N CB -0.109 38.442 38.487 0.107 0.000 1.083 21 N HN 0.172 8.626 8.380 0.122 0.000 0.455 22 A N 3.355 126.336 122.820 0.268 0.000 2.302 22 A HA 0.200 nan 4.320 nan 0.000 0.285 22 A C -0.985 176.707 177.584 0.180 0.000 1.105 22 A CA -0.907 51.206 52.037 0.127 0.000 0.816 22 A CB 1.571 20.676 19.000 0.175 0.000 1.067 22 A HN 0.750 9.009 8.150 0.181 0.000 0.489 23 K N 0.362 120.732 120.400 -0.051 0.000 2.249 23 K HA 0.362 nan 4.320 nan 0.000 0.280 23 K C -1.686 174.786 176.600 -0.214 0.000 1.033 23 K CA -4.041 52.194 56.287 -0.087 0.000 0.946 23 K CB -0.721 31.674 32.500 -0.174 0.000 1.005 23 K HN 0.331 8.437 8.250 -0.240 0.000 0.469 24 P HA -0.082 nan 4.420 nan 0.000 0.262 24 P C -0.008 177.114 177.300 -0.297 0.000 1.199 24 P CA 0.737 63.463 63.100 -0.623 0.000 0.763 24 P CB -0.141 31.058 31.700 -0.834 0.000 0.790 25 G N 4.121 112.773 108.800 -0.246 0.000 2.194 25 G HA2 -0.337 nan 3.960 nan 0.000 0.236 25 G HA3 -0.337 nan 3.960 nan 0.000 0.236 25 G C 0.255 174.834 174.900 -0.536 0.000 0.987 25 G CA 0.367 45.165 45.100 -0.503 0.000 0.635 25 G HN 0.283 8.497 8.290 -0.127 0.000 0.520 26 Q N 0.477 119.951 119.800 -0.543 0.000 2.369 26 Q HA -0.177 nan 4.340 nan 0.000 0.206 26 Q C -0.635 174.606 176.000 -1.265 0.000 0.963 26 Q CA 1.985 57.275 55.803 -0.855 0.000 0.894 26 Q CB 0.656 28.826 28.738 -0.948 0.000 0.965 26 Q HN -0.151 7.788 8.270 -0.425 0.076 0.475 27 F N -4.539 115.043 119.950 -0.612 0.000 2.660 27 F HA 0.479 nan 4.527 nan 0.000 0.352 27 F C -2.246 172.978 175.800 -0.961 0.000 1.257 27 F CA -3.584 53.846 58.000 -0.950 0.000 1.200 27 F CB 0.735 39.351 39.000 -0.640 0.000 1.473 27 F HN -0.292 7.704 8.300 -0.441 0.039 0.561 28 P HA -0.140 nan 4.420 nan 0.000 0.236 28 P C -0.715 176.479 177.300 -0.175 0.000 1.172 28 P CA 1.817 64.645 63.100 -0.455 0.000 0.759 28 P CB -0.475 31.013 31.700 -0.353 0.000 0.843 29 W N -7.461 113.902 121.300 0.105 0.000 2.865 29 W HA 0.302 nan 4.660 nan 0.000 0.300 29 W C -1.183 175.407 176.519 0.118 0.000 1.096 29 W CA -2.232 55.169 57.345 0.093 0.000 1.524 29 W CB -0.698 28.802 29.460 0.066 0.000 0.991 29 W HN -0.431 6.862 8.180 -1.324 0.092 0.571 30 Q N 3.588 123.423 119.800 0.058 0.000 2.244 30 Q HA -0.017 nan 4.340 nan 0.000 0.278 30 Q C -1.374 174.790 176.000 0.272 0.000 1.093 30 Q CA 0.762 56.644 55.803 0.130 0.000 0.916 30 Q CB -0.919 27.764 28.738 -0.092 0.000 1.159 30 Q HN -0.608 7.370 8.270 -0.305 0.109 0.384 31 V N 7.314 127.419 119.914 0.319 0.000 2.715 31 V HA 0.335 nan 4.120 nan 0.000 0.310 31 V C -1.976 174.327 176.094 0.348 0.000 1.054 31 V CA -2.179 60.300 62.300 0.298 0.000 0.928 31 V CB 3.855 35.784 31.823 0.177 0.000 1.007 31 V HN 0.252 8.608 8.190 0.276 0.000 0.437 32 L N 6.157 127.437 121.223 0.096 0.000 2.289 32 L HA 0.727 nan 4.340 nan 0.000 0.285 32 L C -1.853 174.942 176.870 -0.126 0.000 1.049 32 L CA -1.364 53.366 54.840 -0.184 0.000 0.804 32 L CB 2.228 43.782 42.059 -0.840 0.000 1.195 32 L HN -0.240 8.002 8.230 0.020 0.000 0.428 33 L N 6.767 127.905 121.223 -0.141 0.000 2.277 33 L HA 0.418 nan 4.340 nan 0.000 0.284 33 L C -2.307 174.527 176.870 -0.060 0.000 1.028 33 L CA -1.157 53.593 54.840 -0.150 0.000 0.835 33 L CB 1.618 43.473 42.059 -0.339 0.000 1.215 33 L HN 0.711 8.850 8.230 -0.151 0.000 0.425 34 N N 6.175 124.916 118.700 0.067 0.000 2.456 34 N HA 0.221 nan 4.740 nan 0.000 0.288 34 N C -1.305 174.373 175.510 0.280 0.000 1.059 34 N CA -0.558 52.587 53.050 0.159 0.000 0.946 34 N CB 2.782 41.289 38.487 0.033 0.000 1.150 34 N HN -0.096 8.302 8.380 0.031 0.000 0.479 35 G N 0.340 109.299 108.800 0.265 0.000 2.827 35 G HA2 0.064 nan 3.960 nan 0.000 0.202 35 G HA3 0.064 nan 3.960 nan 0.000 0.202 35 G C -1.707 173.119 174.900 -0.123 0.000 1.185 35 G CA -0.368 44.751 45.100 0.032 0.000 0.920 35 G HN -0.238 8.291 8.290 0.259 -0.084 0.550 39 D N -0.666 119.774 120.400 0.067 0.000 10.640 39 D HA -0.286 nan 4.640 nan 0.000 0.360 39 D C -0.329 176.089 176.300 0.198 0.000 3.073 39 D CA 0.839 54.917 54.000 0.130 0.000 2.519 39 D CB 0.194 41.014 40.800 0.034 0.000 1.179 39 D HN -0.398 7.759 8.370 0.024 0.228 0.978 40 A N -2.439 120.443 122.820 0.103 0.000 2.529 40 A HA -0.461 nan 4.320 nan 0.000 0.301 40 A C -0.292 177.363 177.584 0.118 0.000 1.477 40 A CA 1.557 53.615 52.037 0.035 0.000 0.841 40 A CB -1.626 17.364 19.000 -0.017 0.000 1.011 40 A HN 0.682 9.295 8.150 0.038 -0.440 0.414 41 F N -7.284 112.671 119.950 0.009 0.000 2.754 41 F HA 0.272 nan 4.527 nan 0.000 0.297 41 F C -1.172 174.646 175.800 0.029 0.000 1.122 41 F CA -0.772 57.242 58.000 0.024 0.000 1.400 41 F CB 0.315 39.323 39.000 0.013 0.000 1.117 41 F HN -0.864 7.634 8.300 0.359 0.018 0.587 42 c N -2.298 115.882 118.600 -0.700 0.000 3.306 42 c HA 0.382 nan 4.570 nan 0.000 0.335 42 c C -1.685 172.228 174.090 -0.294 0.000 1.382 42 c CA -0.250 55.756 56.329 -0.540 0.000 1.254 42 c CB 4.045 46.056 42.510 -0.832 0.000 1.555 42 c HN -0.857 6.932 8.230 -0.674 0.037 0.463 43 G N -1.079 107.654 108.800 -0.111 0.000 3.016 43 G HA2 0.841 nan 3.960 nan 0.000 0.270 43 G HA3 0.841 nan 3.960 nan 0.000 0.270 43 G C -2.610 172.303 174.900 0.022 0.000 1.352 43 G CA -1.698 43.430 45.100 0.047 0.000 1.060 43 G HN 0.810 9.032 8.290 -0.112 0.000 0.538 44 G N -4.123 104.740 108.800 0.104 0.000 2.550 44 G HA2 0.580 nan 3.960 nan 0.000 0.293 44 G HA3 0.580 nan 3.960 nan 0.000 0.293 44 G C -3.065 171.933 174.900 0.164 0.000 1.402 44 G CA 0.292 45.454 45.100 0.102 0.000 0.784 44 G HN -0.473 7.917 8.290 0.167 0.000 0.482 45 S N -0.763 115.036 115.700 0.164 0.000 2.619 45 S HA 0.524 nan 4.470 nan 0.000 0.280 45 S C -0.446 174.261 174.600 0.177 0.000 1.150 45 S CA -0.857 57.472 58.200 0.214 0.000 0.978 45 S CB 3.008 66.320 63.200 0.186 0.000 1.041 45 S HN 0.622 8.902 8.310 0.132 0.109 0.485 46 I N 5.615 126.317 120.570 0.219 0.000 2.578 46 I HA -0.312 nan 4.170 nan 0.000 0.286 46 I C 0.038 176.227 176.117 0.120 0.000 1.126 46 I CA 1.556 62.959 61.300 0.172 0.000 1.380 46 I CB -0.670 37.443 38.000 0.188 0.000 1.408 46 I HN 0.132 8.519 8.210 0.295 0.000 0.532 47 I N 8.480 129.102 120.570 0.088 0.000 2.406 47 I HA -0.309 nan 4.170 nan 0.000 0.249 47 I C -0.850 175.293 176.117 0.044 0.000 1.122 47 I CA 0.741 62.059 61.300 0.030 0.000 1.431 47 I CB 0.493 38.483 38.000 -0.017 0.000 1.087 47 I HN 0.129 8.405 8.210 0.111 0.000 0.424 48 N N -3.934 114.821 118.700 0.092 0.000 3.545 48 N HA 0.011 nan 4.740 nan 0.000 0.227 48 N C -1.005 174.569 175.510 0.106 0.000 1.380 48 N CA -0.119 52.983 53.050 0.087 0.000 0.892 48 N CB 0.609 39.140 38.487 0.072 0.000 1.441 48 N HN -0.733 7.722 8.380 0.126 0.000 0.497 49 E N -0.904 119.343 120.200 0.077 0.000 2.332 49 E HA -0.526 nan 4.350 nan 0.000 0.223 49 E C 1.370 178.000 176.600 0.049 0.000 1.095 49 E CA 4.253 60.688 56.400 0.059 0.000 0.897 49 E CB -0.420 29.304 29.700 0.039 0.000 0.763 49 E HN 0.461 8.860 8.360 0.065 0.000 0.464 50 K N -2.992 117.447 120.400 0.065 0.000 2.287 50 K HA 0.106 nan 4.320 nan 0.000 0.199 50 K C -0.967 175.639 176.600 0.010 0.000 1.061 50 K CA 0.868 57.151 56.287 -0.006 0.000 0.976 50 K CB 1.955 34.411 32.500 -0.073 0.000 0.898 50 K HN -0.092 8.531 8.250 0.106 -0.309 0.492 51 W N -0.710 120.581 121.300 -0.015 0.000 2.475 51 W HA 0.413 nan 4.660 nan 0.000 0.317 51 W C -1.020 175.493 176.519 -0.010 0.000 1.046 51 W CA -0.765 56.566 57.345 -0.023 0.000 1.215 51 W CB 2.866 32.293 29.460 -0.055 0.000 1.335 51 W HN -0.563 7.968 8.180 0.313 -0.164 0.471 52 V N 0.570 120.654 119.914 0.284 0.000 3.211 52 V HA 0.772 nan 4.120 nan 0.000 0.319 52 V C -2.411 173.771 176.094 0.147 0.000 1.096 52 V CA -3.320 59.086 62.300 0.177 0.000 1.029 52 V CB 2.925 34.831 31.823 0.138 0.000 1.137 52 V HN 0.831 9.205 8.190 0.307 0.000 0.453 53 V N 0.257 120.234 119.914 0.105 0.000 2.823 53 V HA 0.866 nan 4.120 nan 0.000 0.312 53 V C -2.255 173.890 176.094 0.085 0.000 1.072 53 V CA -1.930 60.418 62.300 0.080 0.000 0.937 53 V CB 3.668 35.527 31.823 0.060 0.000 1.013 53 V HN 0.266 8.410 8.190 0.113 0.113 0.430 54 T N 6.821 121.419 114.554 0.073 0.000 2.693 54 T HA 0.514 nan 4.350 nan 0.000 0.304 54 T C -2.725 171.990 174.700 0.024 0.000 1.471 54 T CA -0.849 61.275 62.100 0.039 0.000 0.993 54 T CB 3.603 72.470 68.868 -0.002 0.000 1.554 54 T HN 0.535 8.823 8.240 0.080 0.000 0.496 55 A N 0.179 122.986 122.820 -0.021 0.000 2.331 55 A HA 0.483 nan 4.320 nan 0.000 0.283 55 A C 0.429 177.943 177.584 -0.118 0.000 1.142 55 A CA -1.280 50.738 52.037 -0.032 0.000 0.812 55 A CB 1.014 20.034 19.000 0.034 0.000 1.074 55 A HN 0.443 8.561 8.150 -0.053 0.000 0.497 56 A N 5.502 128.194 122.820 -0.213 0.000 1.958 56 A HA -0.315 nan 4.320 nan 0.000 0.221 56 A C 1.596 179.033 177.584 -0.245 0.000 1.178 56 A CA 3.000 54.790 52.037 -0.412 0.000 0.642 56 A CB -0.781 17.527 19.000 -1.153 0.000 0.816 56 A HN 0.810 8.771 8.150 -0.211 0.062 0.453 57 H N -4.956 114.014 119.070 -0.167 0.000 2.566 57 H HA -0.076 nan 4.556 nan 0.000 0.277 57 H C 0.168 175.571 175.328 0.126 0.000 1.046 57 H CA 1.585 57.669 56.048 0.059 0.000 1.172 57 H CB -1.359 28.489 29.762 0.144 0.000 1.319 57 H HN 0.031 8.696 8.280 0.034 -0.365 0.621 58 c N -1.341 117.210 118.600 -0.082 0.000 3.019 58 c HA 0.163 nan 4.570 nan 0.000 0.295 58 c C 0.078 174.339 174.090 0.285 0.000 1.256 58 c CA 0.221 56.617 56.329 0.112 0.000 1.706 58 c CB 0.699 43.175 42.510 -0.057 0.000 2.153 58 c HN -0.398 7.669 8.230 -0.099 0.103 0.618 59 I N 0.946 121.599 120.570 0.138 0.000 3.211 59 I HA 0.088 nan 4.170 nan 0.000 0.297 59 I C -1.407 174.768 176.117 0.096 0.000 1.095 59 I CA 0.153 61.528 61.300 0.124 0.000 1.239 59 I CB 0.063 38.115 38.000 0.087 0.000 1.455 59 I HN -0.099 8.047 8.210 0.070 0.106 0.630 60 P HA 0.255 nan 4.420 nan 0.000 0.306 60 P C -0.023 177.277 177.300 0.000 0.000 1.415 60 P CA -0.374 62.737 63.100 0.018 0.000 0.959 60 P CB 0.464 32.177 31.700 0.021 0.000 1.003 61 G N 5.325 114.126 108.800 0.003 0.000 2.143 61 G HA2 -0.196 nan 3.960 nan 0.000 0.249 61 G HA3 -0.196 nan 3.960 nan 0.000 0.249 61 G C -1.006 173.883 174.900 -0.019 0.000 0.981 61 G CA -0.133 44.963 45.100 -0.006 0.000 0.665 61 G HN 0.317 8.615 8.290 0.013 0.000 0.528 62 V N -4.169 115.729 119.914 -0.028 0.000 2.769 62 V HA 0.299 nan 4.120 nan 0.000 0.312 62 V C -0.700 175.381 176.094 -0.022 0.000 1.058 62 V CA -2.050 60.221 62.300 -0.048 0.000 0.952 62 V CB 1.390 33.146 31.823 -0.110 0.000 1.019 62 V HN -0.620 7.557 8.190 -0.021 0.000 0.445 63 K N 1.813 122.202 120.400 -0.020 0.000 2.234 63 K HA 0.212 nan 4.320 nan 0.000 0.277 63 K C -0.993 175.621 176.600 0.022 0.000 1.038 63 K CA -0.943 55.346 56.287 0.003 0.000 0.888 63 K CB 0.645 33.144 32.500 -0.003 0.000 1.091 63 K HN 0.092 8.322 8.250 -0.033 0.000 0.467 64 I N 3.406 124.009 120.570 0.055 0.000 2.392 64 I HA 0.249 nan 4.170 nan 0.000 0.295 64 I C -1.158 175.001 176.117 0.070 0.000 0.985 64 I CA -0.949 60.414 61.300 0.105 0.000 1.221 64 I CB 2.458 40.560 38.000 0.170 0.000 1.366 64 I HN 0.353 8.593 8.210 0.049 0.000 0.467 65 T N 4.599 119.195 114.554 0.070 0.000 2.815 65 T HA 0.527 nan 4.350 nan 0.000 0.289 65 T C -0.553 174.161 174.700 0.024 0.000 1.000 65 T CA -1.971 60.149 62.100 0.032 0.000 0.958 65 T CB 0.198 69.074 68.868 0.013 0.000 0.944 65 T HN 0.746 9.047 8.240 0.102 0.000 0.442 66 V N 0.767 120.691 119.914 0.018 0.000 2.686 66 V HA 0.650 nan 4.120 nan 0.000 0.295 66 V C -0.969 175.120 176.094 -0.008 0.000 1.055 66 V CA -1.032 61.275 62.300 0.013 0.000 1.050 66 V CB 0.421 32.263 31.823 0.033 0.000 0.984 66 V HN -0.076 8.125 8.190 0.018 0.000 0.482 67 V N 5.041 124.936 119.914 -0.032 0.000 2.294 67 V HA 0.391 nan 4.120 nan 0.000 0.258 67 V C -0.662 175.421 176.094 -0.017 0.000 1.080 67 V CA -2.145 60.119 62.300 -0.060 0.000 1.128 67 V CB -1.857 29.872 31.823 -0.155 0.000 1.323 67 V HN 0.859 8.935 8.190 -0.035 0.093 0.498 68 A N 2.333 125.172 122.820 0.031 0.000 2.536 68 A HA 0.015 nan 4.320 nan 0.000 0.234 68 A C 1.126 178.758 177.584 0.080 0.000 1.076 68 A CA 1.045 53.129 52.037 0.078 0.000 0.769 68 A CB 0.490 19.533 19.000 0.073 0.000 1.020 68 A HN -0.398 7.766 8.150 0.023 0.000 0.508 69 G N -1.113 107.766 108.800 0.132 0.000 2.180 69 G HA2 -0.540 nan 3.960 nan 0.000 0.263 69 G HA3 -0.540 nan 3.960 nan 0.000 0.263 69 G C -0.481 174.504 174.900 0.142 0.000 0.989 69 G CA 0.873 46.053 45.100 0.133 0.000 0.692 69 G HN 0.691 9.074 8.290 0.155 0.000 0.526 70 E N 0.038 120.340 120.200 0.170 0.000 2.374 70 E HA 0.172 nan 4.350 nan 0.000 0.260 70 E C -1.213 175.672 176.600 0.476 0.000 1.101 70 E CA -0.135 56.355 56.400 0.150 0.000 0.907 70 E CB 1.010 30.619 29.700 -0.153 0.000 1.014 70 E HN -0.861 7.543 8.360 0.165 0.055 0.427 71 Y N 1.761 122.220 120.300 0.265 0.000 3.261 71 Y HA 0.124 nan 4.550 nan 0.000 0.157 71 Y C -2.016 174.101 175.900 0.362 0.000 0.889 71 Y CA 1.313 59.636 58.100 0.372 0.000 1.869 71 Y CB 3.191 41.768 38.460 0.195 0.000 1.379 71 Y HN 0.001 8.450 8.280 0.282 0.000 0.306 72 N N 0.363 119.123 118.700 0.101 0.000 2.426 72 N HA 0.256 nan 4.740 nan 0.000 0.257 72 N C 1.672 177.185 175.510 0.006 0.000 1.002 72 N CA -1.246 51.786 53.050 -0.030 0.000 0.942 72 N CB 1.090 39.578 38.487 0.002 0.000 1.112 72 N HN -0.504 8.318 8.380 0.322 -0.249 0.499 73 T N 4.182 118.716 114.554 -0.034 0.000 2.803 73 T HA -0.246 nan 4.350 nan 0.000 0.269 73 T C 0.892 175.564 174.700 -0.047 0.000 1.052 73 T CA 2.907 64.955 62.100 -0.086 0.000 1.136 73 T CB -0.307 68.488 68.868 -0.121 0.000 0.864 73 T HN 0.814 8.938 8.240 -0.008 0.112 0.467 74 E N -0.351 119.836 120.200 -0.022 0.000 2.347 74 E HA -0.118 nan 4.350 nan 0.000 0.196 74 E C 0.020 176.618 176.600 -0.003 0.000 1.008 74 E CA 1.165 57.558 56.400 -0.011 0.000 0.852 74 E CB 0.398 30.096 29.700 -0.002 0.000 0.783 74 E HN -0.486 8.053 8.360 -0.017 -0.189 0.505 75 E N -2.201 118.002 120.200 0.005 0.000 2.317 75 E HA 0.192 nan 4.350 nan 0.000 0.270 75 E C -1.228 175.378 176.600 0.011 0.000 0.885 75 E CA -1.094 55.314 56.400 0.013 0.000 0.760 75 E CB 3.460 33.179 29.700 0.032 0.000 1.227 75 E HN -0.640 7.559 8.360 0.006 0.165 0.434 76 T N 3.540 118.094 114.554 0.001 0.000 2.978 76 T HA 0.009 nan 4.350 nan 0.000 0.278 76 T C -0.207 174.488 174.700 -0.008 0.000 0.945 76 T CA 0.383 62.477 62.100 -0.010 0.000 1.070 76 T CB -0.618 68.240 68.868 -0.018 0.000 0.948 76 T HN 0.337 8.576 8.240 -0.001 0.000 0.617 77 E N 7.065 127.266 120.200 0.003 0.000 2.324 77 E HA 0.180 nan 4.350 nan 0.000 0.271 77 E C -0.847 175.715 176.600 -0.064 0.000 1.028 77 E CA -2.465 53.926 56.400 -0.014 0.000 0.890 77 E CB -0.012 29.705 29.700 0.028 0.000 1.004 77 E HN -0.312 8.287 8.360 0.015 -0.230 0.431 78 P HA -0.145 nan 4.420 nan 0.000 0.226 78 P C -0.556 176.653 177.300 -0.152 0.000 1.146 78 P CA 1.975 65.008 63.100 -0.110 0.000 0.773 78 P CB -0.187 31.444 31.700 -0.116 0.000 0.772 79 T N -5.982 108.444 114.554 -0.214 0.000 3.054 79 T HA -0.054 nan 4.350 nan 0.000 0.259 79 T C 0.815 175.449 174.700 -0.109 0.000 1.092 79 T CA -0.469 61.475 62.100 -0.260 0.000 1.121 79 T CB -0.259 68.309 68.868 -0.500 0.000 0.912 79 T HN 0.087 8.126 8.240 -0.209 0.075 0.489 80 E N 1.321 121.480 120.200 -0.069 0.000 2.568 80 E HA -0.230 nan 4.350 nan 0.000 0.262 80 E C -0.263 176.320 176.600 -0.028 0.000 0.961 80 E CA 1.120 57.501 56.400 -0.033 0.000 0.945 80 E CB 0.241 29.919 29.700 -0.037 0.000 0.924 80 E HN -0.503 7.663 8.360 -0.078 0.147 0.467 81 Q N 4.959 124.751 119.800 -0.012 0.000 2.589 81 Q HA 0.213 nan 4.340 nan 0.000 0.245 81 Q C -1.421 174.575 176.000 -0.007 0.000 0.931 81 Q CA -1.033 54.765 55.803 -0.008 0.000 0.730 81 Q CB 2.309 31.050 28.738 0.005 0.000 1.315 81 Q HN 0.298 8.471 8.270 -0.003 0.095 0.469 82 R N 2.462 122.953 120.500 -0.016 0.000 2.531 82 R HA 0.451 nan 4.340 nan 0.000 0.273 82 R C -0.500 175.793 176.300 -0.011 0.000 1.070 82 R CA 0.055 56.146 56.100 -0.016 0.000 1.112 82 R CB 1.136 31.422 30.300 -0.023 0.000 1.049 82 R HN 0.269 8.527 8.270 -0.019 0.000 0.508 83 R N -1.501 118.994 120.500 -0.008 0.000 2.781 83 R HA 0.580 nan 4.340 nan 0.000 0.269 83 R C -1.723 174.571 176.300 -0.009 0.000 1.025 83 R CA -2.495 53.598 56.100 -0.011 0.000 0.914 83 R CB 4.421 34.715 30.300 -0.010 0.000 1.236 83 R HN 0.168 8.434 8.270 -0.006 0.000 0.465 84 N N -0.813 117.877 118.700 -0.017 0.000 2.284 84 N HA 0.506 nan 4.740 nan 0.000 0.300 84 N C -1.084 174.415 175.510 -0.018 0.000 1.047 84 N CA -0.660 52.383 53.050 -0.011 0.000 0.821 84 N CB 2.915 41.393 38.487 -0.015 0.000 1.337 84 N HN 0.214 8.899 8.380 -0.026 -0.321 0.482 85 V N 2.483 122.397 119.914 -0.001 0.000 2.508 85 V HA 0.182 nan 4.120 nan 0.000 0.281 85 V C 0.032 176.118 176.094 -0.014 0.000 1.041 85 V CA 0.926 63.225 62.300 -0.003 0.000 1.016 85 V CB -0.999 30.846 31.823 0.037 0.000 0.984 85 V HN 0.269 8.467 8.190 0.015 0.000 0.478 86 I N 3.446 123.989 120.570 -0.044 0.000 4.035 86 I HA 0.342 nan 4.170 nan 0.000 0.321 86 I C -0.349 175.756 176.117 -0.021 0.000 1.289 86 I CA 0.441 61.715 61.300 -0.043 0.000 1.236 86 I CB 1.886 39.840 38.000 -0.077 0.000 1.076 86 I HN 0.478 8.642 8.210 -0.077 0.000 0.418 87 R N 0.154 120.649 120.500 -0.009 0.000 2.604 87 R HA 0.224 nan 4.340 nan 0.000 0.270 87 R C -2.365 173.999 176.300 0.107 0.000 1.052 87 R CA -0.353 55.776 56.100 0.049 0.000 0.902 87 R CB 3.913 34.243 30.300 0.050 0.000 1.233 87 R HN -0.732 7.521 8.270 -0.028 0.000 0.455 88 A N 7.274 130.173 122.820 0.131 0.000 2.466 88 A HA 0.710 nan 4.320 nan 0.000 0.291 88 A C -1.098 176.593 177.584 0.179 0.000 1.234 88 A CA -0.836 51.294 52.037 0.155 0.000 0.752 88 A CB 0.665 19.736 19.000 0.118 0.000 1.153 88 A HN 0.528 8.748 8.150 0.116 0.000 0.458 89 I N 3.900 124.608 120.570 0.230 0.000 2.313 89 I HA 0.276 nan 4.170 nan 0.000 0.286 89 I C -2.054 174.249 176.117 0.309 0.000 1.091 89 I CA -2.693 58.767 61.300 0.267 0.000 1.216 89 I CB 0.517 38.692 38.000 0.291 0.000 1.434 89 I HN 0.426 8.788 8.210 0.253 0.000 0.487 90 P HA 0.071 nan 4.420 nan 0.000 0.274 90 P C -1.445 175.940 177.300 0.141 0.000 1.246 90 P CA -0.993 62.188 63.100 0.136 0.000 0.795 90 P CB 0.638 32.363 31.700 0.043 0.000 1.006 91 H N 1.566 120.451 119.070 -0.308 0.000 3.004 91 H HA -0.235 nan 4.556 nan 0.000 0.316 91 H C 1.657 176.772 175.328 -0.355 0.000 1.014 91 H CA -0.088 55.488 56.048 -0.786 0.000 1.454 91 H CB 1.200 30.328 29.762 -1.056 0.000 1.472 91 H HN 0.026 8.212 8.280 -0.156 0.000 0.571 92 H N 5.477 124.595 119.070 0.081 0.000 2.266 92 H HA -0.452 nan 4.556 nan 0.000 0.286 92 H C 1.584 176.792 175.328 -0.200 0.000 1.102 92 H CA 2.519 58.561 56.048 -0.010 0.000 1.182 92 H CB -0.005 29.778 29.762 0.034 0.000 1.345 92 H HN 0.534 8.586 8.280 -0.381 0.000 0.485 93 S N -0.717 114.743 115.700 -0.399 0.000 2.849 93 S HA -0.062 nan 4.470 nan 0.000 0.244 93 S C -0.468 173.690 174.600 -0.737 0.000 1.297 93 S CA -1.295 56.549 58.200 -0.592 0.000 1.241 93 S CB -0.437 62.315 63.200 -0.747 0.000 0.958 93 S HN -0.319 7.597 8.310 -0.656 0.000 0.489 94 Y N 3.296 123.315 120.300 -0.468 0.000 2.109 94 Y HA -0.305 nan 4.550 nan 0.000 0.285 94 Y C 0.399 176.171 175.900 -0.213 0.000 1.131 94 Y CA 2.025 59.948 58.100 -0.295 0.000 1.121 94 Y CB -0.050 38.324 38.460 -0.144 0.000 0.987 94 Y HN -0.547 7.580 8.280 -0.113 0.085 0.495 95 T N 1.270 115.705 114.554 -0.198 0.000 4.678 95 T HA -0.144 nan 4.350 nan 0.000 0.230 95 T C 0.608 175.204 174.700 -0.174 0.000 0.757 95 T CA 1.049 63.049 62.100 -0.168 0.000 0.966 95 T CB -1.710 67.091 68.868 -0.112 0.000 1.424 95 T HN 0.138 8.235 8.240 -0.239 0.000 0.886 96 V N 1.256 121.027 119.914 -0.240 0.000 3.096 96 V HA 0.313 nan 4.120 nan 0.000 0.310 96 V C -1.628 174.264 176.094 -0.337 0.000 1.438 96 V CA -2.149 60.015 62.300 -0.227 0.000 1.042 96 V CB 2.890 34.602 31.823 -0.186 0.000 1.069 96 V HN -0.574 7.433 8.190 -0.306 0.000 0.470 97 N N 0.520 119.023 118.700 -0.329 0.000 2.106 97 N HA -0.284 nan 4.740 nan 0.000 0.284 97 N C 0.212 175.289 175.510 -0.721 0.000 1.388 97 N CA 0.484 53.229 53.050 -0.508 0.000 0.944 97 N CB -0.156 38.131 38.487 -0.333 0.000 1.333 97 N HN 0.248 8.494 8.380 -0.224 0.000 0.489 98 K N 0.223 120.065 120.400 -0.930 0.000 2.773 98 K HA -0.265 nan 4.320 nan 0.000 0.222 98 K C -1.168 175.146 176.600 -0.476 0.000 0.985 98 K CA 1.143 57.002 56.287 -0.715 0.000 1.126 98 K CB -1.365 30.842 32.500 -0.490 0.000 0.919 98 K HN 0.438 8.139 8.250 -0.916 0.000 0.487 99 Y N -7.937 112.305 120.300 -0.097 0.000 2.825 99 Y HA 0.265 nan 4.550 nan 0.000 0.259 99 Y C -0.095 175.833 175.900 0.046 0.000 1.113 99 Y CA -3.007 55.080 58.100 -0.022 0.000 1.241 99 Y CB -0.259 38.019 38.460 -0.303 0.000 1.331 99 Y HN -0.433 7.358 8.280 -0.642 0.103 0.570 100 S N 4.004 119.755 115.700 0.086 0.000 2.455 100 S HA -0.207 nan 4.470 nan 0.000 0.199 100 S C 1.320 175.975 174.600 0.092 0.000 1.169 100 S CA 2.443 60.642 58.200 -0.002 0.000 1.503 100 S CB 0.134 63.270 63.200 -0.106 0.000 0.960 100 S HN -0.520 7.747 8.310 -0.072 0.000 0.385 101 H N 1.081 120.176 119.070 0.042 0.000 3.109 101 H HA 0.156 nan 4.556 nan 0.000 0.298 101 H C -1.274 173.973 175.328 -0.135 0.000 1.248 101 H CA -1.681 54.301 56.048 -0.111 0.000 1.204 101 H CB -1.855 27.692 29.762 -0.358 0.000 1.367 101 H HN 0.056 8.730 8.280 0.657 0.000 0.592 102 D N 1.619 122.094 120.400 0.126 0.000 2.619 102 D HA -0.221 nan 4.640 nan 0.000 0.238 102 D C -1.215 175.037 176.300 -0.079 0.000 1.158 102 D CA 0.865 54.874 54.000 0.015 0.000 1.251 102 D CB -1.491 39.453 40.800 0.239 0.000 1.134 102 D HN 0.041 8.421 8.370 0.199 0.109 0.487 103 I N 0.937 121.372 120.570 -0.226 0.000 2.841 103 I HA 0.728 nan 4.170 nan 0.000 0.298 103 I C -3.288 172.788 176.117 -0.068 0.000 1.304 103 I CA -1.139 60.086 61.300 -0.125 0.000 1.019 103 I CB 4.288 42.169 38.000 -0.198 0.000 1.282 103 I HN 0.034 8.014 8.210 -0.336 0.028 0.432 104 A N 4.389 127.267 122.820 0.097 0.000 2.612 104 A HA 0.818 nan 4.320 nan 0.000 0.293 104 A C -3.005 174.684 177.584 0.174 0.000 1.075 104 A CA -0.712 51.442 52.037 0.194 0.000 0.680 104 A CB 3.871 22.909 19.000 0.063 0.000 1.279 104 A HN 0.931 9.139 8.150 0.096 0.000 0.411 105 L N -0.351 120.963 121.223 0.151 0.000 2.313 105 L HA 0.732 nan 4.340 nan 0.000 0.283 105 L C -1.227 175.802 176.870 0.264 0.000 1.013 105 L CA -1.338 53.533 54.840 0.052 0.000 0.816 105 L CB 2.042 43.895 42.059 -0.342 0.000 1.236 105 L HN 0.037 8.405 8.230 0.230 0.000 0.419 106 L N 2.547 123.966 121.223 0.326 0.000 2.287 106 L HA 0.431 nan 4.340 nan 0.000 0.287 106 L C -1.463 175.586 176.870 0.297 0.000 1.022 106 L CA -1.206 53.800 54.840 0.276 0.000 0.814 106 L CB 0.654 42.806 42.059 0.157 0.000 1.217 106 L HN 0.583 8.986 8.230 0.289 0.000 0.420 107 E N 5.522 125.712 120.200 -0.017 0.000 2.001 107 E HA 0.285 nan 4.350 nan 0.000 0.279 107 E C -0.941 175.458 176.600 -0.336 0.000 1.045 107 E CA -1.497 54.516 56.400 -0.644 0.000 0.833 107 E CB 1.136 30.270 29.700 -0.945 0.000 1.077 107 E HN 0.308 8.712 8.360 0.072 0.000 0.397 108 L N 7.769 128.844 121.223 -0.247 0.000 2.456 108 L HA -0.105 nan 4.340 nan 0.000 0.272 108 L C 1.008 177.773 176.870 -0.175 0.000 1.189 108 L CA 0.340 55.096 54.840 -0.139 0.000 0.846 108 L CB -0.555 41.462 42.059 -0.071 0.000 1.111 108 L HN 0.797 8.880 8.230 -0.246 0.000 0.475 109 D N 3.613 123.942 120.400 -0.119 0.000 2.077 109 D HA -0.350 nan 4.640 nan 0.000 0.196 109 D C -0.026 176.216 176.300 -0.097 0.000 0.986 109 D CA 3.032 56.966 54.000 -0.110 0.000 0.829 109 D CB 0.084 40.841 40.800 -0.073 0.000 0.983 109 D HN 0.050 8.366 8.370 -0.090 0.000 0.453 110 E N -0.988 119.170 120.200 -0.069 0.000 2.175 110 E HA 0.488 nan 4.350 nan 0.000 0.278 110 E C -1.799 174.773 176.600 -0.047 0.000 0.969 110 E CA -3.214 53.154 56.400 -0.053 0.000 0.796 110 E CB 0.866 30.544 29.700 -0.037 0.000 1.104 110 E HN -0.090 8.233 8.360 -0.061 0.000 0.395 111 P HA -0.040 nan 4.420 nan 0.000 0.267 111 P C -0.947 176.348 177.300 -0.009 0.000 1.200 111 P CA 0.293 63.378 63.100 -0.024 0.000 0.772 111 P CB 0.312 32.002 31.700 -0.018 0.000 0.855 112 L N 2.052 123.278 121.223 0.006 0.000 2.466 112 L HA 0.298 nan 4.340 nan 0.000 0.257 112 L C 0.315 177.195 176.870 0.017 0.000 1.189 112 L CA 0.007 54.856 54.840 0.016 0.000 0.813 112 L CB 0.662 42.741 42.059 0.034 0.000 1.118 112 L HN 0.404 8.533 8.230 0.011 0.108 0.471 113 T N 3.591 118.157 114.554 0.019 0.000 2.762 113 T HA 0.109 nan 4.350 nan 0.000 0.303 113 T C -0.800 173.918 174.700 0.031 0.000 0.977 113 T CA -0.296 61.815 62.100 0.019 0.000 0.961 113 T CB -0.449 68.426 68.868 0.012 0.000 0.944 113 T HN 0.339 9.022 8.240 0.019 -0.432 0.481 114 L N 8.343 129.586 121.223 0.032 0.000 2.513 114 L HA -0.088 nan 4.340 nan 0.000 0.272 114 L C -0.608 176.286 176.870 0.039 0.000 1.187 114 L CA 0.922 55.786 54.840 0.039 0.000 0.895 114 L CB 0.175 42.254 42.059 0.033 0.000 1.147 114 L HN 0.376 8.622 8.230 0.026 0.000 0.483 115 N N 3.275 122.006 118.700 0.051 0.000 3.364 115 N HA 0.180 nan 4.740 nan 0.000 0.294 115 N C -0.338 175.195 175.510 0.040 0.000 1.562 115 N CA -0.557 52.526 53.050 0.055 0.000 0.862 115 N CB 1.349 39.887 38.487 0.086 0.000 1.691 115 N HN 0.140 8.430 8.380 0.058 0.125 0.572 116 S N -1.184 114.527 115.700 0.019 0.000 2.407 116 S HA -0.323 nan 4.470 nan 0.000 0.235 116 S C 0.125 174.558 174.600 -0.277 0.000 1.036 116 S CA 2.981 61.093 58.200 -0.146 0.000 1.013 116 S CB 0.029 63.094 63.200 -0.224 0.000 0.820 116 S HN 0.436 8.777 8.310 0.052 0.000 0.476 117 Y N -3.840 116.417 120.300 -0.072 0.000 2.449 117 Y HA 0.010 nan 4.550 nan 0.000 0.254 117 Y C -0.571 175.301 175.900 -0.047 0.000 1.140 117 Y CA 0.623 58.676 58.100 -0.080 0.000 1.272 117 Y CB 1.520 39.943 38.460 -0.062 0.000 1.114 117 Y HN -0.299 8.547 8.280 0.308 -0.381 0.525 118 V N 2.372 122.353 119.914 0.111 0.000 2.383 118 V HA 0.183 nan 4.120 nan 0.000 0.264 118 V C -1.472 174.669 176.094 0.077 0.000 1.001 118 V CA -0.644 61.711 62.300 0.091 0.000 0.828 118 V CB -0.255 31.621 31.823 0.088 0.000 1.069 118 V HN -0.391 7.748 8.190 0.102 0.112 0.451 119 T N 8.157 122.765 114.554 0.090 0.000 2.861 119 T HA 0.535 nan 4.350 nan 0.000 0.287 119 T C -2.952 171.891 174.700 0.239 0.000 1.003 119 T CA -2.506 59.670 62.100 0.127 0.000 0.977 119 T CB 1.311 70.247 68.868 0.113 0.000 0.996 119 T HN 0.551 8.717 8.240 0.079 0.122 0.448 120 P HA 0.341 nan 4.420 nan 0.000 0.273 120 P C -0.785 176.585 177.300 0.116 0.000 1.250 120 P CA -0.608 62.583 63.100 0.153 0.000 0.793 120 P CB 0.774 32.508 31.700 0.056 0.000 1.011 121 I N -3.362 117.171 120.570 -0.062 0.000 2.676 121 I HA 0.288 nan 4.170 nan 0.000 0.309 121 I C 0.292 176.188 176.117 -0.369 0.000 0.990 121 I CA -2.023 59.020 61.300 -0.429 0.000 1.168 121 I CB 1.323 38.940 38.000 -0.638 0.000 1.343 121 I HN -0.200 8.005 8.210 -0.009 0.000 0.482 122 C N 4.277 123.239 119.300 -0.564 0.000 2.452 122 C HA 0.140 nan 4.460 nan 0.000 0.379 122 C C -0.795 173.996 174.990 -0.332 0.000 1.275 122 C CA 0.669 59.323 59.018 -0.606 0.000 2.056 122 C CB -0.040 26.893 27.740 -1.345 0.000 2.506 122 C HN -0.085 7.712 8.230 -0.722 0.000 0.560 123 I N 4.414 124.893 120.570 -0.151 0.000 2.354 123 I HA 0.223 nan 4.170 nan 0.000 0.286 123 I C -0.736 175.457 176.117 0.127 0.000 1.007 123 I CA -1.489 59.818 61.300 0.011 0.000 1.167 123 I CB 1.470 39.461 38.000 -0.014 0.000 1.320 123 I HN 0.394 8.501 8.210 -0.172 0.000 0.458 124 A N 8.504 131.496 122.820 0.287 0.000 2.272 124 A HA 0.076 nan 4.320 nan 0.000 0.275 124 A C -1.195 176.507 177.584 0.197 0.000 1.096 124 A CA -1.173 51.060 52.037 0.326 0.000 0.822 124 A CB 0.747 19.989 19.000 0.403 0.000 1.088 124 A HN 0.154 8.481 8.150 0.294 0.000 0.495 125 D N -1.153 119.357 120.400 0.184 0.000 2.380 125 D HA -0.030 nan 4.640 nan 0.000 0.254 125 D C 0.876 177.251 176.300 0.125 0.000 1.288 125 D CA -0.504 53.578 54.000 0.137 0.000 1.008 125 D CB 0.481 41.362 40.800 0.135 0.000 1.099 125 D HN -0.234 8.259 8.370 0.204 0.000 0.537 126 K N -0.617 119.832 120.400 0.082 0.000 2.001 126 K HA -0.424 nan 4.320 nan 0.000 0.214 126 K C 1.669 178.275 176.600 0.010 0.000 1.050 126 K CA 3.891 60.202 56.287 0.040 0.000 0.934 126 K CB -0.081 32.432 32.500 0.022 0.000 0.718 126 K HN 0.228 8.525 8.250 0.078 0.000 0.443 127 E N -1.659 118.546 120.200 0.008 0.000 2.019 127 E HA -0.351 nan 4.350 nan 0.000 0.208 127 E C 1.386 177.861 176.600 -0.208 0.000 1.030 127 E CA 2.396 58.733 56.400 -0.104 0.000 0.856 127 E CB 0.043 29.675 29.700 -0.114 0.000 0.781 127 E HN -0.133 8.251 8.360 0.040 0.000 0.471 128 Y N -1.148 119.060 120.300 -0.152 0.000 2.644 128 Y HA -0.358 nan 4.550 nan 0.000 0.356 128 Y C 0.474 176.222 175.900 -0.253 0.000 1.302 128 Y CA 2.188 60.108 58.100 -0.301 0.000 1.885 128 Y CB -2.282 36.116 38.460 -0.103 0.000 1.597 128 Y HN -0.524 8.195 8.280 0.288 -0.266 0.433 129 I N 0.422 120.699 120.570 -0.489 0.000 4.452 129 I HA -0.754 nan 4.170 nan 0.000 0.059 129 I C 1.688 177.146 176.117 -1.099 0.000 0.601 129 I CA 2.946 63.818 61.300 -0.714 0.000 1.039 129 I CB -1.270 36.156 38.000 -0.958 0.000 0.930 129 I HN 0.361 8.303 8.210 -0.446 0.000 0.165 130 F N -2.827 116.602 119.950 -0.869 0.000 2.451 130 F HA -0.136 nan 4.527 nan 0.000 0.299 130 F C 1.197 176.622 175.800 -0.625 0.000 1.101 130 F CA 3.082 60.414 58.000 -1.114 0.000 1.436 130 F CB -0.545 38.044 39.000 -0.686 0.000 1.074 130 F HN 0.269 7.969 8.300 -1.000 0.000 0.553 131 L N -2.263 118.782 121.223 -0.297 0.000 2.023 131 L HA -0.162 nan 4.340 nan 0.000 0.205 131 L C 0.791 177.528 176.870 -0.221 0.000 1.073 131 L CA 2.244 56.939 54.840 -0.241 0.000 0.745 131 L CB 0.282 42.143 42.059 -0.329 0.000 0.900 131 L HN -0.533 7.329 8.230 -0.334 0.168 0.435 132 K N -1.079 119.196 120.400 -0.208 0.000 2.589 132 K HA -0.176 nan 4.320 nan 0.000 0.192 132 K C 0.813 177.478 176.600 0.107 0.000 1.029 132 K CA 1.728 57.962 56.287 -0.088 0.000 1.031 132 K CB -1.027 31.416 32.500 -0.094 0.000 0.821 132 K HN -0.550 7.538 8.250 -0.270 0.000 0.502 133 F N -0.782 119.114 119.950 -0.091 0.000 2.699 133 F HA -0.142 nan 4.527 nan 0.000 0.298 133 F C 1.288 177.053 175.800 -0.058 0.000 1.154 133 F CA -1.257 56.709 58.000 -0.058 0.000 1.457 133 F CB -0.782 38.217 39.000 -0.002 0.000 1.106 133 F HN -0.635 7.492 8.300 0.033 0.192 0.585 134 G N -2.219 106.640 108.800 0.097 0.000 2.604 134 G HA2 -0.303 nan 3.960 nan 0.000 0.205 134 G HA3 -0.303 nan 3.960 nan 0.000 0.205 134 G C -1.632 173.259 174.900 -0.015 0.000 1.186 134 G CA 0.214 45.326 45.100 0.020 0.000 0.753 134 G HN -0.479 7.793 8.290 0.057 0.053 0.526 135 S N 1.850 117.546 115.700 -0.007 0.000 2.599 135 S HA 0.688 nan 4.470 nan 0.000 0.294 135 S C -1.390 173.147 174.600 -0.106 0.000 1.094 135 S CA -0.814 57.343 58.200 -0.071 0.000 0.931 135 S CB 3.092 66.232 63.200 -0.101 0.000 1.093 135 S HN -0.469 7.866 8.310 0.041 0.000 0.488 136 G N -0.939 107.746 108.800 -0.193 0.000 2.704 136 G HA2 0.411 nan 3.960 nan 0.000 0.293 136 G HA3 0.411 nan 3.960 nan 0.000 0.293 136 G C -2.928 171.776 174.900 -0.326 0.000 1.421 136 G CA 0.016 44.918 45.100 -0.330 0.000 0.870 136 G HN -0.464 7.717 8.290 -0.181 0.000 0.492 137 Y N 0.516 120.733 120.300 -0.138 0.000 2.308 137 Y HA 0.593 nan 4.550 nan 0.000 0.329 137 Y C -1.209 174.650 175.900 -0.068 0.000 1.111 137 Y CA -0.641 57.474 58.100 0.026 0.000 1.179 137 Y CB 2.013 40.627 38.460 0.256 0.000 1.201 137 Y HN 0.738 8.888 8.280 -0.050 0.100 0.483 138 V N 4.815 124.841 119.914 0.186 0.000 2.443 138 V HA 0.408 nan 4.120 nan 0.000 0.293 138 V C -1.792 174.309 176.094 0.011 0.000 1.021 138 V CA -1.194 61.164 62.300 0.096 0.000 0.848 138 V CB 1.764 33.672 31.823 0.142 0.000 0.998 138 V HN 0.588 8.946 8.190 0.281 0.000 0.424 139 S N 7.037 122.641 115.700 -0.160 0.000 2.503 139 S HA 0.834 nan 4.470 nan 0.000 0.301 139 S C -0.536 173.898 174.600 -0.277 0.000 1.087 139 S CA -2.058 55.910 58.200 -0.386 0.000 1.042 139 S CB 2.711 65.282 63.200 -1.047 0.000 1.043 139 S HN -0.172 8.074 8.310 -0.107 0.000 0.489 140 G N 1.948 110.554 108.800 -0.324 0.000 2.442 140 G HA2 0.240 nan 3.960 nan 0.000 0.296 140 G HA3 0.240 nan 3.960 nan 0.000 0.296 140 G C -1.972 172.794 174.900 -0.225 0.000 1.564 140 G CA 0.219 45.179 45.100 -0.233 0.000 0.828 140 G HN 0.468 8.547 8.290 -0.353 0.000 0.571 141 W N 2.359 123.641 121.300 -0.029 0.000 2.357 141 W HA 0.156 nan 4.660 nan 0.000 0.317 141 W C -0.883 175.620 176.519 -0.025 0.000 1.101 141 W CA 0.130 57.454 57.345 -0.035 0.000 1.380 141 W CB -0.477 28.960 29.460 -0.038 0.000 1.266 141 W HN 0.422 8.774 8.180 0.287 0.000 0.419 142 G N -0.039 108.849 108.800 0.147 0.000 2.561 142 G HA2 0.159 nan 3.960 nan 0.000 0.310 142 G HA3 0.159 nan 3.960 nan 0.000 0.310 142 G C -1.781 173.143 174.900 0.041 0.000 1.292 142 G CA -0.388 44.770 45.100 0.097 0.000 0.811 142 G HN -0.716 7.629 8.290 0.091 0.000 0.482 143 R N 1.446 121.970 120.500 0.039 0.000 2.486 143 R HA -0.053 nan 4.340 nan 0.000 0.303 143 R C 0.993 177.271 176.300 -0.037 0.000 0.958 143 R CA 1.066 57.173 56.100 0.011 0.000 1.077 143 R CB -0.310 30.021 30.300 0.052 0.000 0.921 143 R HN 0.090 8.397 8.270 0.061 0.000 0.406 144 V N -2.559 117.258 119.914 -0.163 0.000 2.878 144 V HA 0.209 nan 4.120 nan 0.000 0.250 144 V C -0.669 175.286 176.094 -0.232 0.000 1.075 144 V CA 1.372 63.495 62.300 -0.294 0.000 1.096 144 V CB 0.429 31.921 31.823 -0.553 0.000 0.724 144 V HN 0.709 8.677 8.190 -0.190 0.107 0.467 148 R N -0.167 120.404 120.500 0.119 0.000 3.209 148 R HA -0.319 nan 4.340 nan 0.000 0.252 148 R C -0.924 175.458 176.300 0.138 0.000 0.958 148 R CA 0.533 56.697 56.100 0.107 0.000 0.651 148 R CB -1.443 28.906 30.300 0.082 0.000 1.142 148 R HN 0.429 8.764 8.270 0.109 0.000 0.441 149 G N -3.921 104.997 108.800 0.196 0.000 2.659 149 G HA2 0.142 nan 3.960 nan 0.000 0.197 149 G HA3 0.142 nan 3.960 nan 0.000 0.197 149 G C -1.336 173.696 174.900 0.220 0.000 1.099 149 G CA 0.389 45.663 45.100 0.290 0.000 0.759 149 G HN -0.065 8.331 8.290 0.177 0.000 0.715 150 R N -2.029 118.528 120.500 0.094 0.000 2.825 150 R HA 0.042 nan 4.340 nan 0.000 0.274 150 R C -2.527 173.751 176.300 -0.037 0.000 1.026 150 R CA -0.473 55.635 56.100 0.012 0.000 0.867 150 R CB 2.181 32.461 30.300 -0.033 0.000 1.268 150 R HN -0.463 7.852 8.270 0.075 0.000 0.491 151 S N 0.210 115.903 115.700 -0.012 0.000 2.687 151 S HA 0.204 nan 4.470 nan 0.000 0.283 151 S C -1.730 172.867 174.600 -0.004 0.000 1.170 151 S CA -1.784 56.420 58.200 0.007 0.000 1.008 151 S CB 1.164 64.390 63.200 0.044 0.000 1.026 151 S HN 0.099 8.410 8.310 0.001 0.000 0.541 152 A N 1.641 124.488 122.820 0.045 0.000 2.396 152 A HA 0.076 nan 4.320 nan 0.000 0.279 152 A C -0.368 177.314 177.584 0.164 0.000 1.165 152 A CA 0.439 52.519 52.037 0.072 0.000 0.824 152 A CB 0.138 19.187 19.000 0.082 0.000 1.100 152 A HN 0.357 8.518 8.150 0.074 0.035 0.516 153 T N 3.760 118.362 114.554 0.079 0.000 2.937 153 T HA -0.018 nan 4.350 nan 0.000 0.260 153 T C -0.833 173.931 174.700 0.105 0.000 1.051 153 T CA 2.018 64.159 62.100 0.068 0.000 1.141 153 T CB 0.330 69.201 68.868 0.007 0.000 0.879 153 T HN 0.364 8.614 8.240 0.018 0.000 0.459 154 I N -0.009 120.575 120.570 0.023 0.000 2.378 154 I HA 0.284 nan 4.170 nan 0.000 0.291 154 I C -0.565 175.445 176.117 -0.179 0.000 0.992 154 I CA -1.361 59.847 61.300 -0.153 0.000 1.154 154 I CB 1.877 39.709 38.000 -0.279 0.000 1.315 154 I HN -0.721 7.487 8.210 -0.003 0.000 0.448 155 L N 8.992 130.034 121.223 -0.303 0.000 2.747 155 L HA -0.250 nan 4.340 nan 0.000 0.286 155 L C -1.139 175.535 176.870 -0.327 0.000 1.216 155 L CA 1.355 55.772 54.840 -0.705 0.000 0.930 155 L CB 0.382 42.043 42.059 -0.663 0.000 1.216 155 L HN -0.151 8.022 8.230 -0.096 0.000 0.486 156 Q N 5.340 124.953 119.800 -0.311 0.000 2.306 156 Q HA 0.820 nan 4.340 nan 0.000 0.265 156 Q C -1.455 174.537 176.000 -0.014 0.000 1.022 156 Q CA -1.831 53.931 55.803 -0.069 0.000 0.853 156 Q CB 3.220 31.913 28.738 -0.075 0.000 1.327 156 Q HN -0.138 7.845 8.270 -0.477 0.000 0.449 157 Y N -1.576 118.670 120.300 -0.091 0.000 2.609 157 Y HA 0.936 nan 4.550 nan 0.000 0.342 157 Y C -3.057 172.905 175.900 0.104 0.000 1.058 157 Y CA -2.753 55.311 58.100 -0.059 0.000 1.055 157 Y CB 3.082 41.523 38.460 -0.033 0.000 1.292 157 Y HN 0.880 9.346 8.280 0.311 0.000 0.476 158 L N -0.268 120.979 121.223 0.041 0.000 2.506 158 L HA 0.342 nan 4.340 nan 0.000 0.257 158 L C -2.472 174.520 176.870 0.204 0.000 0.964 158 L CA -0.240 54.619 54.840 0.031 0.000 0.836 158 L CB 4.424 46.544 42.059 0.102 0.000 1.384 158 L HN 0.212 8.579 8.230 0.228 0.000 0.410 159 K N 4.260 124.743 120.400 0.139 0.000 2.263 159 K HA 0.554 nan 4.320 nan 0.000 0.272 159 K C -1.208 175.372 176.600 -0.033 0.000 1.033 159 K CA -0.806 55.452 56.287 -0.049 0.000 0.884 159 K CB 0.658 33.054 32.500 -0.172 0.000 1.107 159 K HN 0.094 8.438 8.250 0.156 0.000 0.460 160 V N 2.678 122.510 119.914 -0.137 0.000 2.409 160 V HA 0.606 nan 4.120 nan 0.000 0.291 160 V C -2.951 173.006 176.094 -0.228 0.000 1.020 160 V CA -4.913 57.218 62.300 -0.280 0.000 0.848 160 V CB 0.803 32.526 31.823 -0.166 0.000 0.990 160 V HN 0.619 8.731 8.190 -0.131 0.000 0.430 161 P HA 0.181 nan 4.420 nan 0.000 0.271 161 P C -1.434 175.791 177.300 -0.125 0.000 1.226 161 P CA -0.993 62.005 63.100 -0.170 0.000 0.765 161 P CB 0.150 31.756 31.700 -0.157 0.000 0.835 162 L N 5.291 126.458 121.223 -0.093 0.000 2.584 162 L HA -0.092 nan 4.340 nan 0.000 0.272 162 L C -1.115 175.692 176.870 -0.104 0.000 1.195 162 L CA 0.910 55.685 54.840 -0.109 0.000 0.920 162 L CB 0.155 42.115 42.059 -0.165 0.000 1.173 162 L HN 0.372 8.444 8.230 -0.082 0.109 0.489 163 V N 7.523 127.362 119.914 -0.124 0.000 2.370 163 V HA 0.149 nan 4.120 nan 0.000 0.279 163 V C -0.789 175.201 176.094 -0.173 0.000 1.029 163 V CA -1.242 60.925 62.300 -0.222 0.000 0.870 163 V CB 0.942 32.434 31.823 -0.552 0.000 0.984 163 V HN 0.231 8.270 8.190 -0.067 0.111 0.451 164 D N 6.718 127.043 120.400 -0.125 0.000 2.443 164 D HA -0.209 nan 4.640 nan 0.000 0.234 164 D C 0.404 176.650 176.300 -0.090 0.000 1.172 164 D CA 0.888 54.836 54.000 -0.087 0.000 0.878 164 D CB 1.388 42.156 40.800 -0.055 0.000 1.204 164 D HN 0.191 8.503 8.370 -0.098 0.000 0.453 165 R N 2.249 122.717 120.500 -0.053 0.000 2.103 165 R HA -0.403 nan 4.340 nan 0.000 0.234 165 R C 1.637 177.916 176.300 -0.035 0.000 1.132 165 R CA 3.673 59.752 56.100 -0.035 0.000 0.925 165 R CB -0.551 29.738 30.300 -0.019 0.000 0.842 165 R HN 0.545 8.787 8.270 -0.047 0.000 0.430 166 A N -3.758 119.046 122.820 -0.026 0.000 1.954 166 A HA -0.277 nan 4.320 nan 0.000 0.222 166 A C 2.580 180.158 177.584 -0.009 0.000 1.199 166 A CA 2.953 54.982 52.037 -0.013 0.000 0.657 166 A CB -0.989 18.006 19.000 -0.009 0.000 0.823 166 A HN 0.551 8.685 8.150 -0.027 0.000 0.463 167 T N 0.243 114.778 114.554 -0.031 0.000 2.809 167 T HA -0.156 nan 4.350 nan 0.000 0.260 167 T C 1.274 175.936 174.700 -0.064 0.000 1.039 167 T CA 4.141 66.224 62.100 -0.028 0.000 1.141 167 T CB -0.152 68.691 68.868 -0.041 0.000 0.869 167 T HN -0.658 7.778 8.240 -0.048 -0.226 0.437 168 c N 3.726 122.239 118.600 -0.145 0.000 2.386 168 c HA -0.354 nan 4.570 nan 0.000 0.279 168 c C 1.941 176.033 174.090 0.003 0.000 1.208 168 c CA 4.353 60.611 56.329 -0.118 0.000 1.747 168 c CB -1.338 41.102 42.510 -0.117 0.000 2.046 168 c HN 0.036 8.168 8.230 -0.163 0.000 0.453 169 L N -1.755 119.475 121.223 0.012 0.000 2.137 169 L HA -0.389 nan 4.340 nan 0.000 0.213 169 L C 2.734 179.643 176.870 0.063 0.000 1.085 169 L CA 3.356 58.222 54.840 0.044 0.000 0.760 169 L CB -1.241 40.833 42.059 0.024 0.000 0.893 169 L HN 0.419 8.539 8.230 -0.010 0.104 0.434 170 R N -2.006 118.530 120.500 0.059 0.000 2.093 170 R HA -0.197 nan 4.340 nan 0.000 0.224 170 R C 1.663 178.025 176.300 0.103 0.000 1.101 170 R CA 2.471 58.615 56.100 0.073 0.000 0.979 170 R CB 0.160 30.499 30.300 0.066 0.000 0.877 170 R HN -0.682 7.483 8.270 0.042 0.130 0.441 171 S N -2.174 113.605 115.700 0.132 0.000 2.423 171 S HA -0.153 nan 4.470 nan 0.000 0.231 171 S C -0.033 174.661 174.600 0.157 0.000 1.014 171 S CA 2.400 60.698 58.200 0.162 0.000 0.965 171 S CB 0.479 63.839 63.200 0.267 0.000 0.785 171 S HN -0.297 8.087 8.310 0.124 0.000 0.495 172 T N -2.227 112.431 114.554 0.174 0.000 2.859 172 T HA 0.450 nan 4.350 nan 0.000 0.281 172 T C 0.264 175.128 174.700 0.274 0.000 1.005 172 T CA -1.163 61.101 62.100 0.274 0.000 1.025 172 T CB 1.763 70.814 68.868 0.305 0.000 0.977 172 T HN -0.661 7.648 8.240 0.148 0.020 0.458 173 K N 1.049 121.644 120.400 0.324 0.000 2.243 173 K HA 0.078 nan 4.320 nan 0.000 0.201 173 K C 0.689 177.324 176.600 0.058 0.000 1.051 173 K CA 1.090 57.433 56.287 0.093 0.000 0.970 173 K CB 0.447 32.902 32.500 -0.076 0.000 0.755 173 K HN 0.435 8.980 8.250 0.493 0.000 0.465 174 F N -0.565 119.473 119.950 0.147 0.000 2.538 174 F HA -0.043 nan 4.527 nan 0.000 0.371 174 F C 0.423 176.334 175.800 0.185 0.000 1.087 174 F CA -0.347 57.761 58.000 0.180 0.000 1.250 174 F CB 0.097 39.244 39.000 0.245 0.000 1.110 174 F HN -0.493 8.305 8.300 0.889 0.036 0.570 175 T N 1.233 115.968 114.554 0.302 0.000 2.759 175 T HA -0.103 nan 4.350 nan 0.000 0.273 175 T C 0.154 175.010 174.700 0.258 0.000 0.938 175 T CA -0.483 61.716 62.100 0.165 0.000 1.197 175 T CB -0.564 68.311 68.868 0.012 0.000 0.887 175 T HN 0.201 8.599 8.240 0.264 0.000 0.540 176 I N 6.072 126.763 120.570 0.202 0.000 2.453 176 I HA -0.207 nan 4.170 nan 0.000 0.300 176 I C -0.434 175.781 176.117 0.163 0.000 1.159 176 I CA -1.511 59.927 61.300 0.230 0.000 1.379 176 I CB -2.105 35.976 38.000 0.135 0.000 1.460 176 I HN -0.034 8.267 8.210 0.151 0.000 0.601 177 Y N 7.427 127.814 120.300 0.145 0.000 2.459 177 Y HA -0.172 nan 4.550 nan 0.000 0.349 177 Y C 1.857 177.801 175.900 0.073 0.000 1.266 177 Y CA 0.845 59.005 58.100 0.100 0.000 1.483 177 Y CB 0.819 39.339 38.460 0.100 0.000 1.362 177 Y HN -0.534 8.151 8.280 0.675 0.000 0.628 178 S N 1.130 116.947 115.700 0.196 0.000 2.382 178 S HA -0.362 nan 4.470 nan 0.000 0.228 178 S C 1.342 176.011 174.600 0.115 0.000 1.027 178 S CA 3.044 61.312 58.200 0.113 0.000 0.991 178 S CB -0.263 62.982 63.200 0.076 0.000 0.823 178 S HN 0.439 8.874 8.310 0.209 0.000 0.469 179 N N -0.688 118.091 118.700 0.131 0.000 2.417 179 N HA -0.188 nan 4.740 nan 0.000 0.187 179 N C -0.445 175.148 175.510 0.139 0.000 1.027 179 N CA 2.233 55.335 53.050 0.086 0.000 0.891 179 N CB -0.108 38.405 38.487 0.044 0.000 0.956 179 N HN 0.183 8.663 8.380 0.186 0.012 0.442 180 M N -4.044 115.653 119.600 0.161 0.000 2.788 180 M HA 0.787 nan 4.480 nan 0.000 0.291 180 M C -1.908 174.486 176.300 0.156 0.000 1.213 180 M CA -0.227 55.133 55.300 0.100 0.000 0.768 180 M CB 4.217 36.866 32.600 0.080 0.000 1.766 180 M HN -0.516 7.709 8.290 0.187 0.177 0.460 181 F N -6.919 113.041 119.950 0.017 0.000 2.686 181 F HA 0.576 nan 4.527 nan 0.000 0.311 181 F C -2.298 173.473 175.800 -0.048 0.000 1.128 181 F CA -2.055 55.927 58.000 -0.031 0.000 0.946 181 F CB 1.815 40.781 39.000 -0.057 0.000 1.336 181 F HN 0.172 8.228 8.300 -0.408 0.000 0.457 182 c N 0.064 118.803 118.600 0.232 0.000 2.349 182 c HA 0.957 nan 4.570 nan 0.000 0.361 182 c C -1.226 173.004 174.090 0.233 0.000 1.189 182 c CA -1.277 55.096 56.329 0.074 0.000 2.155 182 c CB 2.532 44.963 42.510 -0.133 0.000 2.336 182 c HN 0.583 8.949 8.230 0.226 0.000 0.540 183 A N 1.598 124.534 122.820 0.194 0.000 2.534 183 A HA 0.374 nan 4.320 nan 0.000 0.300 183 A C -2.128 175.555 177.584 0.165 0.000 1.054 183 A CA 0.375 52.506 52.037 0.157 0.000 0.858 183 A CB 2.452 21.556 19.000 0.173 0.000 1.333 183 A HN 0.697 8.949 8.150 0.171 0.000 0.391 184 F N 3.830 123.842 119.950 0.103 0.000 2.456 184 F HA -0.062 nan 4.527 nan 0.000 0.358 184 F C 0.233 176.053 175.800 0.034 0.000 1.095 184 F CA -0.051 58.008 58.000 0.099 0.000 1.216 184 F CB 0.447 39.485 39.000 0.064 0.000 1.125 184 F HN -0.010 8.353 8.300 0.106 0.000 0.549 185 H N 0.806 120.060 119.070 0.306 0.000 2.387 185 H HA -0.204 nan 4.556 nan 0.000 0.299 185 H C 0.850 176.189 175.328 0.020 0.000 1.099 185 H CA 2.798 58.967 56.048 0.201 0.000 1.315 185 H CB 0.024 29.933 29.762 0.244 0.000 1.380 185 H HN 0.344 8.948 8.280 0.540 0.000 0.513 186 E N -2.033 118.278 120.200 0.186 0.000 2.312 186 E HA 0.091 nan 4.350 nan 0.000 0.259 186 E C -0.225 176.392 176.600 0.027 0.000 1.122 186 E CA -1.148 55.299 56.400 0.079 0.000 0.922 186 E CB 0.622 30.366 29.700 0.073 0.000 1.109 186 E HN -0.260 8.247 8.360 0.270 0.016 0.442 187 G N -1.542 107.255 108.800 -0.004 0.000 2.394 187 G HA2 -0.081 nan 3.960 nan 0.000 0.298 187 G HA3 -0.081 nan 3.960 nan 0.000 0.298 187 G C -0.316 174.579 174.900 -0.009 0.000 1.087 187 G CA -0.479 44.611 45.100 -0.016 0.000 1.035 187 G HN 0.040 8.329 8.290 -0.001 0.000 0.420 188 K N 6.548 126.974 120.400 0.044 0.000 2.579 188 K HA -0.419 nan 4.320 nan 0.000 0.277 188 K C -1.274 175.507 176.600 0.300 0.000 0.985 188 K CA 1.708 58.076 56.287 0.134 0.000 1.088 188 K CB 0.167 32.656 32.500 -0.018 0.000 0.836 188 K HN -0.048 8.252 8.250 0.085 0.000 0.487 189 D N 0.277 120.798 120.400 0.203 0.000 2.913 189 D HA 0.200 nan 4.640 nan 0.000 0.293 189 D C -2.087 174.288 176.300 0.124 0.000 1.238 189 D CA -0.346 53.756 54.000 0.170 0.000 0.738 189 D CB 3.466 44.325 40.800 0.098 0.000 1.254 189 D HN 0.290 8.752 8.370 0.154 0.000 0.429 190 S N -1.144 114.628 115.700 0.120 0.000 2.601 190 S HA 0.428 nan 4.470 nan 0.000 0.271 190 S C -0.735 173.892 174.600 0.045 0.000 1.305 190 S CA -0.093 58.164 58.200 0.095 0.000 1.022 190 S CB 0.928 64.208 63.200 0.134 0.000 0.940 190 S HN 0.298 8.694 8.310 0.144 0.000 0.525 191 c N 1.210 119.840 118.600 0.051 0.000 3.277 191 c HA 0.352 nan 4.570 nan 0.000 0.367 191 c C -1.809 172.322 174.090 0.067 0.000 1.949 191 c CA -1.760 54.599 56.329 0.050 0.000 1.428 191 c CB 2.995 45.540 42.510 0.057 0.000 2.409 191 c HN -0.010 8.529 8.230 0.059 -0.273 0.460 192 Q N 1.455 121.302 119.800 0.079 0.000 2.315 192 Q HA -0.198 nan 4.340 nan 0.000 0.289 192 Q C 0.090 176.151 176.000 0.102 0.000 1.044 192 Q CA 1.568 57.433 55.803 0.103 0.000 0.920 192 Q CB 0.988 29.789 28.738 0.104 0.000 1.214 192 Q HN 0.564 8.877 8.270 0.073 0.000 0.392 193 G N 6.037 114.906 108.800 0.114 0.000 2.452 193 G HA2 -0.276 nan 3.960 nan 0.000 0.275 193 G HA3 -0.276 nan 3.960 nan 0.000 0.275 193 G C -1.383 173.572 174.900 0.093 0.000 1.131 193 G CA 0.100 45.261 45.100 0.101 0.000 1.031 193 G HN 0.935 9.306 8.290 0.134 0.000 0.511 194 D N -3.205 117.243 120.400 0.080 0.000 2.058 194 D HA -0.032 nan 4.640 nan 0.000 0.537 194 D C -0.232 176.112 176.300 0.074 0.000 0.886 194 D CA 0.491 54.539 54.000 0.080 0.000 1.044 194 D CB 1.605 42.456 40.800 0.083 0.000 1.478 194 D HN 0.231 8.648 8.370 0.080 0.000 0.480 195 S N 0.243 115.987 115.700 0.073 0.000 2.554 195 S HA -0.189 nan 4.470 nan 0.000 0.290 195 S C 1.401 175.995 174.600 -0.009 0.000 1.309 195 S CA 2.718 60.959 58.200 0.069 0.000 1.047 195 S CB -0.026 63.192 63.200 0.029 0.000 0.828 195 S HN 0.071 8.437 8.310 0.092 0.000 0.509 196 G N 4.281 113.100 108.800 0.032 0.000 2.284 196 G HA2 -0.485 nan 3.960 nan 0.000 0.261 196 G HA3 -0.485 nan 3.960 nan 0.000 0.261 196 G C -0.037 174.907 174.900 0.074 0.000 0.997 196 G CA 0.523 45.636 45.100 0.022 0.000 0.621 196 G HN 0.684 9.030 8.290 0.093 0.000 0.534 197 G N 0.869 109.723 108.800 0.090 0.000 2.647 197 G HA2 0.095 nan 3.960 nan 0.000 0.271 197 G HA3 0.095 nan 3.960 nan 0.000 0.271 197 G C -2.569 172.422 174.900 0.150 0.000 1.300 197 G CA -1.110 44.058 45.100 0.112 0.000 0.997 197 G HN 0.012 8.145 8.290 0.083 0.206 0.533 198 P HA 0.435 nan 4.420 nan 0.000 0.287 198 P C -2.052 175.365 177.300 0.195 0.000 1.290 198 P CA -0.765 62.442 63.100 0.179 0.000 0.889 198 P CB 2.472 34.301 31.700 0.215 0.000 1.190 199 H N -0.153 118.979 119.070 0.102 0.000 2.953 199 H HA 0.414 nan 4.556 nan 0.000 0.290 199 H C -2.097 173.276 175.328 0.075 0.000 1.113 199 H CA -1.119 54.967 56.048 0.063 0.000 1.454 199 H CB 1.328 31.101 29.762 0.017 0.000 1.525 199 H HN -0.088 8.333 8.280 0.235 0.000 0.505 200 V N 2.721 122.528 119.914 -0.179 0.000 2.667 200 V HA 0.862 nan 4.120 nan 0.000 0.308 200 V C -1.980 174.038 176.094 -0.126 0.000 1.048 200 V CA -3.306 58.934 62.300 -0.100 0.000 0.928 200 V CB 2.564 34.382 31.823 -0.008 0.000 1.004 200 V HN 0.761 8.877 8.190 -0.123 0.000 0.444 201 T N 0.670 115.186 114.554 -0.064 0.000 2.847 201 T HA 0.531 nan 4.350 nan 0.000 0.291 201 T C -1.155 173.553 174.700 0.014 0.000 0.998 201 T CA -1.373 60.711 62.100 -0.027 0.000 0.967 201 T CB 0.548 69.397 68.868 -0.032 0.000 0.954 201 T HN 0.564 8.777 8.240 -0.046 0.000 0.441 202 E N 4.351 124.612 120.200 0.101 0.000 2.229 202 E HA 0.414 nan 4.350 nan 0.000 0.283 202 E C -0.995 175.661 176.600 0.094 0.000 1.030 202 E CA -1.030 55.438 56.400 0.113 0.000 0.836 202 E CB 0.476 30.287 29.700 0.185 0.000 1.068 202 E HN 0.304 8.751 8.360 0.144 0.000 0.401 203 V N 5.275 125.208 119.914 0.033 0.000 2.257 203 V HA 0.152 nan 4.120 nan 0.000 0.269 203 V C -1.704 174.452 176.094 0.104 0.000 1.040 203 V CA -1.121 61.232 62.300 0.088 0.000 0.813 203 V CB -0.471 31.346 31.823 -0.010 0.000 1.065 203 V HN 0.173 8.383 8.190 0.033 0.000 0.457 204 E N 6.229 126.494 120.200 0.108 0.000 2.414 204 E HA -0.413 nan 4.350 nan 0.000 0.173 204 E C 0.696 177.342 176.600 0.076 0.000 1.551 204 E CA 0.074 56.525 56.400 0.086 0.000 0.661 204 E CB -1.669 28.081 29.700 0.082 0.000 1.108 204 E HN 0.707 9.138 8.360 0.117 0.000 0.365 205 G N -0.096 108.749 108.800 0.074 0.000 4.526 205 G HA2 -0.465 nan 3.960 nan 0.000 0.217 205 G HA3 -0.465 nan 3.960 nan 0.000 0.217 205 G C -0.192 174.748 174.900 0.066 0.000 1.428 205 G CA 0.273 45.408 45.100 0.059 0.000 0.928 205 G HN 0.531 8.871 8.290 0.083 0.000 0.639 206 T N 4.929 119.525 114.554 0.070 0.000 2.928 206 T HA -0.054 nan 4.350 nan 0.000 0.305 206 T C -1.080 173.663 174.700 0.072 0.000 1.035 206 T CA 1.457 63.581 62.100 0.039 0.000 1.145 206 T CB 0.700 69.620 68.868 0.086 0.000 0.963 206 T HN -0.209 8.018 8.240 0.079 0.061 0.545 207 S N 2.568 118.220 115.700 -0.081 0.000 2.473 207 S HA 0.700 nan 4.470 nan 0.000 0.307 207 S C -1.330 173.082 174.600 -0.314 0.000 1.094 207 S CA -1.422 56.723 58.200 -0.092 0.000 1.070 207 S CB 1.436 64.571 63.200 -0.109 0.000 1.019 207 S HN 0.016 8.216 8.310 -0.184 0.000 0.480 208 F N 3.706 123.424 119.950 -0.387 0.000 2.575 208 F HA 0.810 nan 4.527 nan 0.000 0.330 208 F C -1.240 174.392 175.800 -0.279 0.000 1.056 208 F CA -2.007 55.776 58.000 -0.361 0.000 0.964 208 F CB 3.223 41.990 39.000 -0.389 0.000 1.258 208 F HN 0.377 8.766 8.300 0.150 0.000 0.484 209 L N 1.245 122.468 121.223 -0.001 0.000 2.276 209 L HA 0.456 nan 4.340 nan 0.000 0.286 209 L C -0.995 175.956 176.870 0.135 0.000 1.061 209 L CA -0.057 54.795 54.840 0.020 0.000 0.807 209 L CB 1.143 43.204 42.059 0.003 0.000 1.177 209 L HN -0.010 8.228 8.230 0.013 0.000 0.429 210 T N 1.343 116.030 114.554 0.220 0.000 3.504 210 T HA 0.364 nan 4.350 nan 0.000 0.286 210 T C -1.307 173.657 174.700 0.440 0.000 1.530 210 T CA -1.825 60.446 62.100 0.285 0.000 1.652 210 T CB 0.388 69.392 68.868 0.226 0.000 0.895 210 T HN 0.599 8.984 8.240 0.242 0.000 0.674 211 G N 1.400 110.415 108.800 0.358 0.000 3.069 211 G HA2 -0.244 nan 3.960 nan 0.000 0.686 211 G HA3 -0.244 nan 3.960 nan 0.000 0.686 211 G C -2.402 172.672 174.900 0.290 0.000 1.161 211 G CA -0.502 44.814 45.100 0.360 0.000 0.804 211 G HN -0.490 7.969 8.290 0.282 0.000 0.608 212 I N 2.453 123.170 120.570 0.246 0.000 2.472 212 I HA 0.234 nan 4.170 nan 0.000 0.290 212 I C -0.256 176.005 176.117 0.241 0.000 1.016 212 I CA -3.265 58.172 61.300 0.227 0.000 1.348 212 I CB 0.969 39.086 38.000 0.194 0.000 1.417 212 I HN -0.356 8.004 8.210 0.250 0.000 0.521 213 I N 6.174 126.914 120.570 0.283 0.000 2.406 213 I HA 0.037 nan 4.170 nan 0.000 0.293 213 I C -1.120 175.080 176.117 0.139 0.000 1.101 213 I CA 0.168 61.660 61.300 0.320 0.000 1.334 213 I CB 0.138 38.361 38.000 0.371 0.000 1.421 213 I HN -0.345 8.014 8.210 0.249 0.000 0.513 214 S N 9.529 125.239 115.700 0.016 0.000 2.346 214 S HA 0.306 nan 4.470 nan 0.000 0.204 214 S C -0.269 174.443 174.600 0.186 0.000 1.008 214 S CA 1.255 59.548 58.200 0.155 0.000 0.925 214 S CB 1.098 64.421 63.200 0.205 0.000 0.903 214 S HN 0.278 8.490 8.310 -0.164 0.000 0.537 215 W N -1.647 119.475 121.300 -0.296 0.000 3.483 215 W HA 0.295 nan 4.660 nan 0.000 0.378 215 W C -2.102 174.187 176.519 -0.384 0.000 1.097 215 W CA -0.505 56.645 57.345 -0.326 0.000 1.075 215 W CB 1.559 30.752 29.460 -0.445 0.000 1.534 215 W HN -0.194 7.780 8.180 -0.344 0.000 0.610 216 G N -2.061 106.736 108.800 -0.006 0.000 2.270 216 G HA2 -0.133 nan 3.960 nan 0.000 0.295 216 G HA3 -0.133 nan 3.960 nan 0.000 0.295 216 G C -1.523 173.370 174.900 -0.012 0.000 1.732 216 G CA -0.351 44.565 45.100 -0.306 0.000 0.909 216 G HN -0.382 8.159 8.290 0.418 0.000 0.730 220 c N 0.643 119.249 118.600 0.011 0.000 3.432 220 c HA 0.304 nan 4.570 nan 0.000 0.242 220 c C -1.644 172.458 174.090 0.021 0.000 1.152 220 c CA -0.754 55.582 56.329 0.012 0.000 1.242 220 c CB -0.938 41.594 42.510 0.036 0.000 1.802 220 c HN 0.110 8.461 8.230 0.022 -0.108 0.577 221 V N 1.250 121.147 119.914 -0.028 0.000 2.287 221 V HA -0.011 nan 4.120 nan 0.000 0.281 221 V C -2.180 173.865 176.094 -0.081 0.000 1.767 221 V CA -0.211 62.066 62.300 -0.038 0.000 0.736 221 V CB 1.828 33.636 31.823 -0.024 0.000 1.269 221 V HN -0.196 7.970 8.190 -0.041 0.000 0.425 222 K N 5.745 126.104 120.400 -0.068 0.000 2.494 222 K HA -0.146 nan 4.320 nan 0.000 0.273 222 K C 0.883 177.409 176.600 -0.124 0.000 0.970 222 K CA 0.480 56.711 56.287 -0.095 0.000 0.963 222 K CB -0.382 32.096 32.500 -0.037 0.000 0.913 222 K HN 0.122 8.347 8.250 -0.041 0.000 0.502 223 G N 1.140 109.824 108.800 -0.193 0.000 2.225 223 G HA2 -0.494 nan 3.960 nan 0.000 0.254 223 G HA3 -0.494 nan 3.960 nan 0.000 0.254 223 G C -1.086 173.659 174.900 -0.259 0.000 0.988 223 G CA 0.217 45.228 45.100 -0.148 0.000 0.625 223 G HN 0.302 8.449 8.290 -0.239 0.000 0.527 224 K N 1.406 121.568 120.400 -0.397 0.000 2.267 224 K HA 0.327 nan 4.320 nan 0.000 0.246 224 K C -1.721 174.494 176.600 -0.641 0.000 0.954 224 K CA -1.740 54.334 56.287 -0.355 0.000 0.824 224 K CB 2.050 34.444 32.500 -0.176 0.000 1.167 224 K HN -0.540 7.400 8.250 -0.366 0.090 0.431 225 Y N -1.855 118.348 120.300 -0.162 0.000 2.524 225 Y HA 0.133 nan 4.550 nan 0.000 0.347 225 Y C -0.255 175.470 175.900 -0.290 0.000 1.005 225 Y CA -1.584 56.407 58.100 -0.183 0.000 1.025 225 Y CB 3.125 41.472 38.460 -0.189 0.000 1.275 225 Y HN -0.165 8.066 8.280 -0.081 0.000 0.460 226 G N 0.067 108.810 108.800 -0.095 0.000 2.442 226 G HA2 0.135 nan 3.960 nan 0.000 0.249 226 G HA3 0.135 nan 3.960 nan 0.000 0.249 226 G C -2.448 172.074 174.900 -0.630 0.000 1.263 226 G CA -0.274 44.581 45.100 -0.410 0.000 0.846 226 G HN 0.244 8.566 8.290 0.053 0.000 0.555 227 I N 2.184 122.089 120.570 -1.108 0.000 2.406 227 I HA 0.865 nan 4.170 nan 0.000 0.290 227 I C -2.395 173.029 176.117 -1.155 0.000 0.999 227 I CA -2.186 58.492 61.300 -1.038 0.000 1.124 227 I CB 2.016 39.317 38.000 -1.166 0.000 1.289 227 I HN -0.231 7.241 8.210 -1.230 0.000 0.441 228 Y N 6.933 126.743 120.300 -0.816 0.000 2.621 228 Y HA 0.648 nan 4.550 nan 0.000 0.334 228 Y C -0.438 175.032 175.900 -0.717 0.000 1.074 228 Y CA -2.509 55.122 58.100 -0.783 0.000 1.149 228 Y CB 2.910 40.774 38.460 -0.994 0.000 1.302 228 Y HN 0.714 8.550 8.280 -0.740 0.000 0.501 229 T N 2.748 117.210 114.554 -0.153 0.000 2.794 229 T HA 0.107 nan 4.350 nan 0.000 0.296 229 T C -0.235 174.557 174.700 0.153 0.000 0.949 229 T CA 0.268 62.409 62.100 0.068 0.000 1.101 229 T CB -0.159 68.850 68.868 0.234 0.000 0.905 229 T HN 0.784 9.009 8.240 -0.026 0.000 0.516 230 K N 8.027 128.551 120.400 0.206 0.000 2.095 230 K HA 0.005 nan 4.320 nan 0.000 0.258 230 K C 1.126 177.759 176.600 0.055 0.000 1.120 230 K CA -0.255 56.178 56.287 0.243 0.000 1.026 230 K CB -0.365 32.229 32.500 0.157 0.000 1.256 230 K HN 0.833 9.078 8.250 0.173 0.109 0.360 231 V N 6.043 126.072 119.914 0.192 0.000 2.439 231 V HA -0.530 nan 4.120 nan 0.000 0.253 231 V C 1.223 177.314 176.094 -0.005 0.000 1.074 231 V CA 3.652 66.054 62.300 0.170 0.000 1.076 231 V CB -0.564 31.392 31.823 0.223 0.000 0.664 231 V HN -0.064 8.280 8.190 0.298 0.024 0.461 232 S N -1.744 113.941 115.700 -0.025 0.000 2.392 232 S HA -0.442 nan 4.470 nan 0.000 0.232 232 S C 1.908 176.421 174.600 -0.145 0.000 1.041 232 S CA 3.251 61.417 58.200 -0.056 0.000 1.026 232 S CB -0.669 62.496 63.200 -0.059 0.000 0.845 232 S HN 0.025 8.329 8.310 0.026 0.021 0.465 233 R N -1.171 119.110 120.500 -0.364 0.000 2.081 233 R HA -0.193 nan 4.340 nan 0.000 0.235 233 R C 1.717 177.781 176.300 -0.393 0.000 1.131 233 R CA 2.006 57.805 56.100 -0.502 0.000 0.960 233 R CB 0.088 29.874 30.300 -0.857 0.000 0.856 233 R HN -0.025 7.866 8.270 -0.420 0.127 0.436 234 Y N -5.837 114.538 120.300 0.124 0.000 2.467 234 Y HA 0.203 nan 4.550 nan 0.000 0.250 234 Y C 0.794 176.810 175.900 0.193 0.000 1.155 234 Y CA -1.498 56.683 58.100 0.135 0.000 1.249 234 Y CB -0.493 38.002 38.460 0.059 0.000 1.146 234 Y HN -0.640 7.083 8.280 -0.773 0.093 0.524 235 V N 3.181 123.210 119.914 0.192 0.000 2.317 235 V HA -0.606 nan 4.120 nan 0.000 0.251 235 V C 0.992 177.158 176.094 0.119 0.000 1.065 235 V CA 4.831 67.220 62.300 0.149 0.000 1.049 235 V CB -0.537 31.347 31.823 0.101 0.000 0.651 235 V HN 0.330 8.571 8.190 0.084 0.000 0.450 236 N N -2.049 116.725 118.700 0.125 0.000 2.188 236 N HA -0.307 nan 4.740 nan 0.000 0.184 236 N C 1.403 176.980 175.510 0.111 0.000 1.018 236 N CA 3.511 56.621 53.050 0.099 0.000 0.858 236 N CB -0.243 38.306 38.487 0.102 0.000 0.989 236 N HN -0.034 8.409 8.380 0.125 0.011 0.426 237 W N 1.394 122.668 121.300 -0.042 0.000 2.335 237 W HA -0.297 nan 4.660 nan 0.000 0.311 237 W C 2.058 178.485 176.519 -0.153 0.000 1.213 237 W CA 3.746 61.020 57.345 -0.118 0.000 1.274 237 W CB -0.151 29.168 29.460 -0.236 0.000 1.148 237 W HN -0.439 7.845 8.180 0.332 0.096 0.498 238 I N -0.840 119.615 120.570 -0.192 0.000 2.163 238 I HA -0.745 nan 4.170 nan 0.000 0.243 238 I C 2.194 178.084 176.117 -0.378 0.000 1.085 238 I CA 4.101 65.130 61.300 -0.451 0.000 1.347 238 I CB -0.512 37.386 38.000 -0.170 0.000 1.044 238 I HN 0.235 8.544 8.210 0.166 0.000 0.408 239 K N -0.291 120.000 120.400 -0.181 0.000 2.034 239 K HA -0.372 nan 4.320 nan 0.000 0.214 239 K C 2.350 178.845 176.600 -0.176 0.000 1.051 239 K CA 2.871 59.076 56.287 -0.136 0.000 0.931 239 K CB -0.445 32.026 32.500 -0.049 0.000 0.715 239 K HN -0.053 8.081 8.250 -0.092 0.061 0.446 240 E N -2.223 117.877 120.200 -0.166 0.000 2.152 240 E HA -0.145 nan 4.350 nan 0.000 0.192 240 E C 2.657 179.097 176.600 -0.268 0.000 0.983 240 E CA 2.196 58.506 56.400 -0.149 0.000 0.818 240 E CB -0.003 29.660 29.700 -0.062 0.000 0.758 240 E HN -0.290 7.993 8.360 -0.129 0.000 0.467 241 K N -2.023 118.077 120.400 -0.501 0.000 2.217 241 K HA -0.124 nan 4.320 nan 0.000 0.202 241 K C 0.878 176.868 176.600 -1.017 0.000 1.051 241 K CA 1.739 57.583 56.287 -0.739 0.000 0.952 241 K CB 0.381 32.182 32.500 -1.165 0.000 0.736 241 K HN 0.141 7.982 8.250 -0.553 0.077 0.453 242 T N -6.416 107.654 114.554 -0.806 0.000 3.176 242 T HA 0.233 nan 4.350 nan 0.000 0.263 242 T C 0.550 175.174 174.700 -0.126 0.000 1.021 242 T CA -1.770 59.922 62.100 -0.680 0.000 0.905 242 T CB -0.379 68.207 68.868 -0.470 0.000 1.057 242 T HN -0.584 7.292 8.240 -0.607 0.000 0.558 243 K N 2.247 122.586 120.400 -0.102 0.000 2.451 243 K HA -0.090 nan 4.320 nan 0.000 0.280 243 K C 0.114 176.774 176.600 0.101 0.000 1.020 243 K CA 0.747 57.036 56.287 0.004 0.000 1.008 243 K CB 0.353 32.847 32.500 -0.010 0.000 0.917 243 K HN -0.779 7.288 8.250 -0.194 0.067 0.478 244 L N 1.882 123.153 121.223 0.080 0.000 2.357 244 L HA 0.072 nan 4.340 nan 0.000 0.211 244 L C 0.672 177.575 176.870 0.055 0.000 1.075 244 L CA 1.059 55.950 54.840 0.085 0.000 0.830 244 L CB 0.536 42.636 42.059 0.068 0.000 0.996 244 L HN 0.087 8.347 8.230 0.050 0.000 0.467 245 T N 0.000 114.578 114.554 0.039 0.000 3.816 245 T HA 0.000 nan 4.350 nan 0.000 0.228 245 T CA 0.000 62.117 62.100 0.029 0.000 1.349 245 T CB 0.000 68.881 68.868 0.021 0.000 0.612 245 T HN 0.000 8.261 8.240 0.035 0.000 0.658