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 1cv1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG MAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.748 176.300 -0.920 0.000 1.140 1 M CA 0.000 54.754 55.300 -0.911 0.000 0.988 1 M CB 0.000 31.694 32.600 -1.510 0.000 1.302 2 N N 2.257 120.504 118.700 -0.756 0.000 3.277 2 N HA 0.480 5.219 4.740 -0.001 0.000 0.278 2 N C -0.158 175.198 175.510 -0.256 0.000 1.544 2 N CA -0.763 52.075 53.050 -0.354 0.000 0.869 2 N CB 0.295 38.743 38.487 -0.066 0.000 1.584 2 N HN 0.561 nan 8.380 nan 0.000 0.564 3 I N -0.377 120.149 120.570 -0.073 0.000 2.264 3 I HA 0.014 4.183 4.170 -0.001 0.000 0.248 3 I C 1.143 177.125 176.117 -0.225 0.000 1.111 3 I CA 1.397 62.597 61.300 -0.167 0.000 1.382 3 I CB -0.497 37.350 38.000 -0.255 0.000 1.060 3 I HN 0.607 nan 8.210 nan 0.000 0.418 4 F N 0.856 120.744 119.950 -0.104 0.000 2.146 4 F HA -0.160 4.367 4.527 -0.001 0.000 0.298 4 F C 2.478 178.332 175.800 0.090 0.000 1.096 4 F CA 1.722 59.714 58.000 -0.013 0.000 1.275 4 F CB -0.604 38.355 39.000 -0.069 0.000 1.008 4 F HN 0.095 nan 8.300 nan 0.000 0.480 5 E N -0.135 120.136 120.200 0.119 0.000 2.106 5 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 5 E C 2.171 178.724 176.600 -0.078 0.000 0.984 5 E CA 1.196 57.594 56.400 -0.003 0.000 0.806 5 E CB -0.236 29.385 29.700 -0.131 0.000 0.750 5 E HN 0.429 nan 8.360 nan 0.000 0.458 6 M N 0.652 120.134 119.600 -0.197 0.000 2.077 6 M HA -0.169 4.311 4.480 -0.001 0.000 0.261 6 M C 2.081 178.308 176.300 -0.121 0.000 1.070 6 M CA 1.530 56.643 55.300 -0.312 0.000 1.125 6 M CB 0.002 32.374 32.600 -0.380 0.000 1.339 6 M HN 0.127 nan 8.290 nan 0.000 0.409 7 L N -0.065 121.113 121.223 -0.076 0.000 2.191 7 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 7 L C 2.599 179.413 176.870 -0.093 0.000 1.103 7 L CA 1.051 55.836 54.840 -0.092 0.000 0.769 7 L CB -0.580 41.377 42.059 -0.170 0.000 0.908 7 L HN 0.366 nan 8.230 nan 0.000 0.438 8 R N 0.713 121.188 120.500 -0.041 0.000 2.115 8 R HA -0.118 4.221 4.340 -0.001 0.000 0.230 8 R C 1.966 178.234 176.300 -0.053 0.000 1.111 8 R CA 1.453 57.476 56.100 -0.128 0.000 0.976 8 R CB -0.368 29.910 30.300 -0.036 0.000 0.870 8 R HN 0.280 nan 8.270 nan 0.000 0.445 9 I N 0.305 120.883 120.570 0.014 0.000 2.286 9 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 9 I C 1.381 177.547 176.117 0.083 0.000 1.104 9 I CA 1.336 62.677 61.300 0.069 0.000 1.397 9 I CB -0.208 37.894 38.000 0.171 0.000 1.072 9 I HN 0.170 nan 8.210 nan 0.000 0.417 10 D N 0.425 120.895 120.400 0.117 0.000 2.178 10 D HA -0.130 4.509 4.640 -0.001 0.000 0.202 10 D C 2.002 178.348 176.300 0.077 0.000 0.974 10 D CA 1.073 55.147 54.000 0.123 0.000 0.841 10 D CB 0.012 40.913 40.800 0.168 0.000 0.953 10 D HN 0.319 nan 8.370 nan 0.000 0.478 11 E N -0.201 120.019 120.200 0.034 0.000 2.389 11 E HA 0.230 4.580 4.350 -0.001 0.000 0.199 11 E C 1.323 177.932 176.600 0.015 0.000 0.978 11 E CA 0.423 56.859 56.400 0.060 0.000 0.912 11 E CB 0.922 30.655 29.700 0.055 0.000 0.907 11 E HN 0.183 nan 8.360 nan 0.000 0.494 12 G N 1.643 110.420 108.800 -0.038 0.000 2.741 12 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.222 12 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.222 12 G C -0.918 173.931 174.900 -0.084 0.000 1.364 12 G CA -0.130 44.930 45.100 -0.066 0.000 0.866 12 G HN 0.200 nan 8.290 nan 0.000 0.555 13 L N -0.512 120.659 121.223 -0.087 0.000 2.476 13 L HA 0.886 5.226 4.340 -0.001 0.000 0.269 13 L C -0.282 176.549 176.870 -0.065 0.000 0.965 13 L CA -0.669 54.134 54.840 -0.061 0.000 0.845 13 L CB 1.840 43.864 42.059 -0.058 0.000 1.259 13 L HN 0.836 nan 8.230 nan 0.000 0.403 14 R N 5.170 125.664 120.500 -0.011 0.000 2.532 14 R HA 0.505 4.844 4.340 -0.001 0.000 0.297 14 R C -0.112 176.254 176.300 0.111 0.000 0.984 14 R CA -0.685 55.409 56.100 -0.009 0.000 0.884 14 R CB 1.923 32.102 30.300 -0.202 0.000 1.182 14 R HN 0.755 nan 8.270 nan 0.000 0.442 15 L N 1.232 122.499 121.223 0.073 0.000 2.592 15 L HA 0.230 4.569 4.340 -0.001 0.000 0.227 15 L C 0.538 177.463 176.870 0.092 0.000 1.127 15 L CA 0.362 55.249 54.840 0.079 0.000 0.884 15 L CB -0.103 41.982 42.059 0.043 0.000 1.065 15 L HN 0.213 nan 8.230 nan 0.000 0.457 16 K N 1.046 121.524 120.400 0.129 0.000 2.375 16 K HA 0.456 4.775 4.320 -0.001 0.000 0.249 16 K C -0.498 176.223 176.600 0.203 0.000 0.942 16 K CA -0.950 55.411 56.287 0.123 0.000 0.806 16 K CB 1.993 34.550 32.500 0.095 0.000 1.227 16 K HN -0.147 nan 8.250 nan 0.000 0.430 17 I N 4.729 125.380 120.570 0.136 0.000 2.845 17 I HA -0.091 4.078 4.170 -0.001 0.000 0.296 17 I C 0.137 176.399 176.117 0.242 0.000 1.216 17 I CA 0.566 61.943 61.300 0.128 0.000 1.438 17 I CB -0.075 37.934 38.000 0.016 0.000 1.342 17 I HN 0.543 nan 8.210 nan 0.000 0.577 18 Y N 3.904 124.306 120.300 0.170 0.000 2.677 18 Y HA 0.639 5.189 4.550 -0.002 0.000 0.334 18 Y C -1.169 174.847 175.900 0.193 0.000 1.154 18 Y CA -1.573 56.624 58.100 0.162 0.000 1.070 18 Y CB 0.894 39.411 38.460 0.095 0.000 1.294 18 Y HN 0.261 nan 8.280 nan 0.000 0.475 19 K N 2.013 122.541 120.400 0.214 0.000 2.130 19 K HA 0.221 4.540 4.320 -0.001 0.000 0.268 19 K C -0.834 175.830 176.600 0.106 0.000 0.983 19 K CA -0.816 55.477 56.287 0.010 0.000 0.893 19 K CB 1.121 33.569 32.500 -0.086 0.000 1.066 19 K HN 0.828 nan 8.250 nan 0.000 0.450 20 D N 0.382 120.774 120.400 -0.013 0.000 2.425 20 D HA -0.060 4.579 4.640 -0.001 0.000 0.274 20 D C 1.147 177.462 176.300 0.024 0.000 1.242 20 D CA -0.165 53.891 54.000 0.092 0.000 1.060 20 D CB -0.159 40.687 40.800 0.077 0.000 1.112 20 D HN 0.567 nan 8.370 nan 0.000 0.561 21 T N -2.782 111.795 114.554 0.039 0.000 2.833 21 T HA -0.139 4.210 4.350 -0.001 0.000 0.269 21 T C 1.118 175.760 174.700 -0.096 0.000 1.054 21 T CA 0.964 63.060 62.100 -0.006 0.000 1.135 21 T CB -0.282 68.602 68.868 0.025 0.000 0.869 21 T HN 0.402 nan 8.240 nan 0.000 0.466 22 E N 1.116 121.201 120.200 -0.193 0.000 2.489 22 E HA 0.238 4.587 4.350 -0.001 0.000 0.193 22 E C 1.515 177.731 176.600 -0.641 0.000 1.057 22 E CA 0.502 56.654 56.400 -0.413 0.000 0.866 22 E CB -0.038 29.331 29.700 -0.552 0.000 0.916 22 E HN 0.767 nan 8.360 nan 0.000 0.500 23 G N 1.272 109.817 108.800 -0.425 0.000 2.137 23 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.237 23 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.237 23 G C -0.201 174.440 174.900 -0.432 0.000 1.002 23 G CA 0.079 44.960 45.100 -0.365 0.000 0.702 23 G HN 0.299 nan 8.290 nan 0.000 0.515 24 Y N -1.056 119.128 120.300 -0.192 0.000 2.420 24 Y HA 0.583 5.132 4.550 -0.002 0.000 0.334 24 Y C 0.924 176.673 175.900 -0.252 0.000 1.094 24 Y CA -1.545 56.403 58.100 -0.253 0.000 1.126 24 Y CB 1.044 39.425 38.460 -0.132 0.000 1.217 24 Y HN 0.157 nan 8.280 nan 0.000 0.462 25 Y N 1.711 122.065 120.300 0.090 0.000 2.632 25 Y HA 0.141 4.690 4.550 -0.002 0.000 0.329 25 Y C 0.445 176.265 175.900 -0.133 0.000 1.174 25 Y CA 0.329 58.400 58.100 -0.048 0.000 1.469 25 Y CB 0.474 38.925 38.460 -0.016 0.000 1.242 25 Y HN 0.534 nan 8.280 nan 0.000 0.540 26 T N 4.736 119.193 114.554 -0.162 0.000 2.883 26 T HA 0.676 5.025 4.350 -0.001 0.000 0.296 26 T C -1.236 173.234 174.700 -0.382 0.000 1.117 26 T CA -0.721 61.182 62.100 -0.328 0.000 1.006 26 T CB 2.164 70.655 68.868 -0.629 0.000 1.191 26 T HN 0.546 nan 8.240 nan 0.000 0.508 27 I N -0.628 119.894 120.570 -0.079 0.000 3.181 27 I HA 0.600 4.769 4.170 -0.001 0.000 0.311 27 I C 0.463 176.750 176.117 0.282 0.000 1.287 27 I CA 0.327 61.709 61.300 0.137 0.000 0.958 27 I CB 1.640 39.715 38.000 0.123 0.000 1.294 27 I HN 0.932 nan 8.210 nan 0.000 0.467 28 G N 3.709 112.682 108.800 0.288 0.000 2.527 28 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.268 28 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.268 28 G C -0.256 174.758 174.900 0.191 0.000 1.175 28 G CA 0.220 45.440 45.100 0.199 0.000 0.962 28 G HN 0.749 nan 8.290 nan 0.000 0.560 29 I N 2.625 123.263 120.570 0.114 0.000 2.417 29 I HA 0.483 4.652 4.170 -0.001 0.000 0.283 29 I C 1.365 177.605 176.117 0.205 0.000 1.121 29 I CA 0.860 62.150 61.300 -0.017 0.000 1.211 29 I CB 0.275 37.960 38.000 -0.526 0.000 1.492 29 I HN 1.889 nan 8.210 nan 0.000 0.522 30 G N 2.827 111.817 108.800 0.315 0.000 2.160 30 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.251 30 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.251 30 G C 0.149 175.203 174.900 0.257 0.000 1.008 30 G CA -0.053 45.266 45.100 0.365 0.000 0.724 30 G HN 0.725 nan 8.290 nan 0.000 0.514 31 H N -0.248 118.911 119.070 0.148 0.000 2.846 31 H HA 0.539 5.094 4.556 -0.001 0.000 0.278 31 H C 0.669 175.992 175.328 -0.007 0.000 1.117 31 H CA -0.773 55.309 56.048 0.057 0.000 1.406 31 H CB 0.455 30.272 29.762 0.091 0.000 1.445 31 H HN 0.383 nan 8.280 nan 0.000 0.469 32 L N 5.627 126.595 121.223 -0.425 0.000 2.462 32 L HA 0.068 4.407 4.340 -0.001 0.000 0.272 32 L C -0.173 176.519 176.870 -0.297 0.000 1.166 32 L CA 0.473 55.144 54.840 -0.282 0.000 0.880 32 L CB 0.307 42.233 42.059 -0.223 0.000 1.142 32 L HN 0.875 nan 8.230 nan 0.000 0.473 33 L N 3.287 124.459 121.223 -0.084 0.000 2.316 33 L HA 0.276 4.615 4.340 -0.001 0.000 0.207 33 L C 0.714 177.567 176.870 -0.029 0.000 1.070 33 L CA 0.711 55.549 54.840 -0.003 0.000 0.820 33 L CB 0.047 42.153 42.059 0.078 0.000 0.992 33 L HN 0.839 nan 8.230 nan 0.000 0.466 34 T N -1.762 112.772 114.554 -0.034 0.000 2.927 34 T HA 0.132 4.481 4.350 -0.001 0.000 0.350 34 T C -0.601 174.019 174.700 -0.134 0.000 1.746 34 T CA -0.669 61.392 62.100 -0.066 0.000 1.081 34 T CB 1.079 69.955 68.868 0.012 0.000 1.551 34 T HN 0.021 nan 8.240 nan 0.000 0.489 35 K N 1.215 121.448 120.400 -0.278 0.000 2.404 35 K HA 0.196 4.515 4.320 -0.001 0.000 0.194 35 K C 1.000 177.517 176.600 -0.139 0.000 1.023 35 K CA -0.045 55.928 56.287 -0.523 0.000 1.094 35 K CB 0.323 32.389 32.500 -0.723 0.000 0.841 35 K HN 0.483 nan 8.250 nan 0.000 0.523 36 S N 1.879 117.566 115.700 -0.022 0.000 2.580 36 S HA 0.138 4.607 4.470 -0.001 0.000 0.274 36 S C -1.777 172.915 174.600 0.154 0.000 1.329 36 S CA -1.336 56.900 58.200 0.060 0.000 1.036 36 S CB 0.846 64.078 63.200 0.052 0.000 0.919 36 S HN -0.099 nan 8.310 nan 0.000 0.515 37 P HA 0.089 nan 4.420 nan 0.000 0.236 37 P C 0.169 177.643 177.300 0.289 0.000 1.177 37 P CA 0.269 63.463 63.100 0.157 0.000 0.773 37 P CB -0.069 31.686 31.700 0.091 0.000 0.878 38 S N 0.480 116.322 115.700 0.237 0.000 2.448 38 S HA 0.147 4.616 4.470 -0.001 0.000 0.279 38 S C 1.076 175.730 174.600 0.090 0.000 1.195 38 S CA -0.666 57.630 58.200 0.159 0.000 1.051 38 S CB -0.052 63.190 63.200 0.071 0.000 0.948 38 S HN -0.122 nan 8.310 nan 0.000 0.493 39 L N 6.106 127.316 121.223 -0.021 0.000 2.191 39 L HA 0.018 4.357 4.340 -0.001 0.000 0.212 39 L C 1.826 178.543 176.870 -0.255 0.000 1.103 39 L CA 1.726 56.322 54.840 -0.406 0.000 0.769 39 L CB -0.660 41.224 42.059 -0.293 0.000 0.908 39 L HN 0.640 nan 8.230 nan 0.000 0.438 40 N N 0.220 118.855 118.700 -0.108 0.000 2.106 40 N HA -0.101 4.638 4.740 -0.001 0.000 0.188 40 N C 1.883 177.354 175.510 -0.065 0.000 1.029 40 N CA 1.536 54.542 53.050 -0.074 0.000 0.848 40 N CB -0.429 38.038 38.487 -0.034 0.000 1.007 40 N HN 0.499 nan 8.380 nan 0.000 0.423 41 A N 0.992 123.787 122.820 -0.041 0.000 1.908 41 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 41 A C 2.342 179.903 177.584 -0.037 0.000 1.181 41 A CA 2.110 54.136 52.037 -0.019 0.000 0.627 41 A CB -0.825 18.185 19.000 0.017 0.000 0.818 41 A HN 0.336 nan 8.150 nan 0.000 0.445 42 A N -0.457 122.307 122.820 -0.094 0.000 1.898 42 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 42 A C 2.085 179.604 177.584 -0.108 0.000 1.181 42 A CA 1.890 53.855 52.037 -0.120 0.000 0.620 42 A CB -0.366 18.426 19.000 -0.348 0.000 0.819 42 A HN 0.507 nan 8.150 nan 0.000 0.442 43 K N -0.151 120.170 120.400 -0.131 0.000 2.097 43 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 43 K C 2.427 179.000 176.600 -0.044 0.000 1.050 43 K CA 1.282 57.519 56.287 -0.083 0.000 0.938 43 K CB -0.182 32.270 32.500 -0.080 0.000 0.718 43 K HN 0.486 nan 8.250 nan 0.000 0.442 44 S N 0.920 116.597 115.700 -0.039 0.000 2.348 44 S HA -0.172 4.297 4.470 -0.001 0.000 0.221 44 S C 1.840 176.435 174.600 -0.009 0.000 1.033 44 S CA 1.151 59.339 58.200 -0.020 0.000 1.010 44 S CB -0.167 63.023 63.200 -0.017 0.000 0.891 44 S HN 0.168 nan 8.310 nan 0.000 0.442 45 E N 0.902 121.099 120.200 -0.004 0.000 2.097 45 E HA -0.133 4.216 4.350 -0.001 0.000 0.196 45 E C 2.067 178.682 176.600 0.025 0.000 1.000 45 E CA 1.026 57.435 56.400 0.016 0.000 0.804 45 E CB -0.691 29.024 29.700 0.025 0.000 0.740 45 E HN 0.503 nan 8.360 nan 0.000 0.454 46 L N 1.790 123.021 121.223 0.014 0.000 2.046 46 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 46 L C 1.480 178.349 176.870 -0.001 0.000 1.077 46 L CA 1.901 56.749 54.840 0.013 0.000 0.747 46 L CB -0.503 41.556 42.059 0.001 0.000 0.896 46 L HN -0.081 nan 8.230 nan 0.000 0.432 47 D N -0.523 119.873 120.400 -0.006 0.000 2.178 47 D HA -0.197 4.443 4.640 -0.001 0.000 0.202 47 D C 2.101 178.398 176.300 -0.005 0.000 0.974 47 D CA 1.090 55.086 54.000 -0.007 0.000 0.841 47 D CB -0.000 40.794 40.800 -0.009 0.000 0.953 47 D HN 0.414 nan 8.370 nan 0.000 0.478 48 K N 0.778 121.177 120.400 -0.000 0.000 2.097 48 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 48 K C 1.948 178.550 176.600 0.003 0.000 1.050 48 K CA 1.156 57.445 56.287 0.003 0.000 0.938 48 K CB 0.043 32.548 32.500 0.008 0.000 0.718 48 K HN 0.003 nan 8.250 nan 0.000 0.442 49 A N 0.914 123.736 122.820 0.003 0.000 1.930 49 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 49 A C 1.879 179.443 177.584 -0.033 0.000 1.175 49 A CA 1.060 53.088 52.037 -0.014 0.000 0.627 49 A CB -0.237 18.745 19.000 -0.031 0.000 0.815 49 A HN 0.286 nan 8.150 nan 0.000 0.443 50 I N -1.424 119.130 120.570 -0.028 0.000 3.035 50 I HA 0.132 4.301 4.170 -0.001 0.000 0.271 50 I C 1.678 177.787 176.117 -0.014 0.000 1.190 50 I CA 1.214 62.499 61.300 -0.025 0.000 1.472 50 I CB -1.466 36.522 38.000 -0.020 0.000 1.116 50 I HN 0.502 nan 8.210 nan 0.000 0.443 51 G N 3.155 111.949 108.800 -0.010 0.000 2.212 51 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.255 51 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.255 51 G C 0.313 175.210 174.900 -0.006 0.000 1.062 51 G CA 0.518 45.614 45.100 -0.006 0.000 0.815 51 G HN 0.642 nan 8.290 nan 0.000 0.497 52 R N -2.125 118.372 120.500 -0.006 0.000 2.741 52 R HA 0.446 4.785 4.340 -0.001 0.000 0.276 52 R C -1.343 174.953 176.300 -0.006 0.000 1.028 52 R CA -0.903 55.194 56.100 -0.005 0.000 0.865 52 R CB 0.106 30.403 30.300 -0.004 0.000 1.268 52 R HN 0.047 nan 8.270 nan 0.000 0.475 53 N N 0.377 119.074 118.700 -0.005 0.000 2.406 53 N HA 0.106 4.846 4.740 -0.001 0.000 0.251 53 N C 0.465 175.972 175.510 -0.006 0.000 1.069 53 N CA 0.252 53.298 53.050 -0.006 0.000 0.947 53 N CB 1.429 39.912 38.487 -0.005 0.000 1.111 53 N HN 0.653 nan 8.380 nan 0.000 0.497 54 T N -0.105 114.445 114.554 -0.007 0.000 3.015 54 T HA 0.100 4.449 4.350 -0.001 0.000 0.250 54 T C 0.768 175.465 174.700 -0.004 0.000 1.057 54 T CA -0.127 61.970 62.100 -0.004 0.000 1.066 54 T CB -0.087 68.779 68.868 -0.004 0.000 0.959 54 T HN 0.513 nan 8.240 nan 0.000 0.488 55 N N 1.065 119.759 118.700 -0.009 0.000 2.754 55 N HA -0.151 4.588 4.740 -0.001 0.000 0.248 55 N C 0.955 176.459 175.510 -0.010 0.000 1.093 55 N CA 1.395 54.438 53.050 -0.011 0.000 0.699 55 N CB -1.583 36.901 38.487 -0.006 0.000 1.016 55 N HN 1.126 nan 8.380 nan 0.000 0.552 56 G N -2.916 105.876 108.800 -0.013 0.000 2.162 56 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 56 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 56 G C -0.061 174.847 174.900 0.013 0.000 0.976 56 G CA 0.473 45.566 45.100 -0.010 0.000 0.655 56 G HN 0.882 nan 8.290 nan 0.000 0.533 57 V N 1.510 121.433 119.914 0.014 0.000 2.789 57 V HA 0.795 4.914 4.120 -0.001 0.000 0.311 57 V C 0.388 176.495 176.094 0.021 0.000 1.073 57 V CA -0.408 61.907 62.300 0.025 0.000 0.921 57 V CB 2.026 33.860 31.823 0.019 0.000 1.009 57 V HN 0.743 nan 8.190 nan 0.000 0.426 58 I N 0.610 121.197 120.570 0.029 0.000 3.108 58 I HA 0.892 5.061 4.170 -0.001 0.000 0.312 58 I C 0.230 176.361 176.117 0.023 0.000 1.095 58 I CA -0.623 60.690 61.300 0.022 0.000 1.000 58 I CB 2.476 40.489 38.000 0.022 0.000 1.229 58 I HN 0.670 nan 8.210 nan 0.000 0.454 59 T N -1.017 113.547 114.554 0.017 0.000 2.862 59 T HA 0.323 4.672 4.350 -0.001 0.000 0.276 59 T C 0.765 175.478 174.700 0.022 0.000 0.974 59 T CA -0.385 61.725 62.100 0.016 0.000 0.966 59 T CB 1.703 70.577 68.868 0.011 0.000 1.072 59 T HN 0.892 nan 8.240 nan 0.000 0.538 60 K N 0.035 120.446 120.400 0.019 0.000 2.057 60 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 60 K C 1.610 178.227 176.600 0.029 0.000 1.049 60 K CA 1.766 58.066 56.287 0.023 0.000 0.931 60 K CB -0.413 32.096 32.500 0.015 0.000 0.714 60 K HN 0.616 nan 8.250 nan 0.000 0.440 61 D N 0.649 121.062 120.400 0.021 0.000 2.104 61 D HA -0.158 4.481 4.640 -0.001 0.000 0.194 61 D C 1.707 178.024 176.300 0.028 0.000 0.994 61 D CA 1.391 55.404 54.000 0.021 0.000 0.830 61 D CB -0.023 40.784 40.800 0.011 0.000 0.959 61 D HN 0.332 nan 8.370 nan 0.000 0.452 62 E N 0.148 120.361 120.200 0.022 0.000 2.051 62 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 62 E C 2.105 178.724 176.600 0.032 0.000 0.991 62 E CA 1.008 57.419 56.400 0.017 0.000 0.799 62 E CB -0.110 29.595 29.700 0.008 0.000 0.748 62 E HN 0.220 nan 8.360 nan 0.000 0.449 63 A N 1.332 124.179 122.820 0.045 0.000 1.908 63 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 63 A C 1.928 179.594 177.584 0.137 0.000 1.181 63 A CA 1.686 53.767 52.037 0.074 0.000 0.627 63 A CB -0.472 18.568 19.000 0.067 0.000 0.818 63 A HN 0.187 nan 8.150 nan 0.000 0.445 64 E N -0.811 119.468 120.200 0.132 0.000 2.150 64 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 64 E C 2.052 178.765 176.600 0.188 0.000 0.985 64 E CA 1.334 57.857 56.400 0.205 0.000 0.814 64 E CB -0.065 29.706 29.700 0.119 0.000 0.752 64 E HN 0.683 nan 8.360 nan 0.000 0.466 65 K N 0.929 121.393 120.400 0.107 0.000 2.025 65 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 65 K C 1.998 178.659 176.600 0.101 0.000 1.049 65 K CA 0.841 57.174 56.287 0.075 0.000 0.933 65 K CB -0.029 32.490 32.500 0.033 0.000 0.714 65 K HN 0.044 nan 8.250 nan 0.000 0.438 66 L N 0.216 121.492 121.223 0.088 0.000 2.079 66 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 66 L C 2.360 179.392 176.870 0.271 0.000 1.081 66 L CA 1.436 56.312 54.840 0.062 0.000 0.752 66 L CB -0.455 41.541 42.059 -0.106 0.000 0.896 66 L HN 0.278 nan 8.230 nan 0.000 0.433 67 F N 0.742 120.790 119.950 0.164 0.000 2.102 67 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 67 F C 2.550 178.546 175.800 0.328 0.000 1.105 67 F CA 1.277 59.448 58.000 0.286 0.000 1.239 67 F CB -0.073 39.081 39.000 0.258 0.000 0.991 67 F HN 0.140 nan 8.300 nan 0.000 0.474 68 N N 0.592 119.416 118.700 0.206 0.000 2.104 68 N HA -0.234 4.505 4.740 -0.001 0.000 0.190 68 N C 1.733 177.321 175.510 0.129 0.000 1.024 68 N CA 1.711 54.842 53.050 0.134 0.000 0.853 68 N CB -0.446 38.078 38.487 0.061 0.000 1.008 68 N HN 0.557 nan 8.380 nan 0.000 0.424 69 Q N 0.300 120.180 119.800 0.132 0.000 2.084 69 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 69 Q C 1.136 177.213 176.000 0.128 0.000 0.978 69 Q CA 1.051 56.919 55.803 0.108 0.000 0.844 69 Q CB 0.040 28.836 28.738 0.096 0.000 0.898 69 Q HN 0.303 nan 8.270 nan 0.000 0.426 70 D N -0.288 120.238 120.400 0.209 0.000 2.144 70 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 70 D C 1.902 178.338 176.300 0.227 0.000 0.978 70 D CA 0.742 54.875 54.000 0.222 0.000 0.833 70 D CB 0.001 41.012 40.800 0.353 0.000 0.961 70 D HN 0.040 nan 8.370 nan 0.000 0.470 71 V N 0.944 120.960 119.914 0.169 0.000 2.307 71 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 71 V C 2.109 178.193 176.094 -0.017 0.000 1.045 71 V CA 1.618 63.913 62.300 -0.009 0.000 1.024 71 V CB -0.370 31.156 31.823 -0.495 0.000 0.651 71 V HN 0.063 nan 8.190 nan 0.000 0.449 72 D N 0.339 120.750 120.400 0.017 0.000 2.104 72 D HA -0.179 4.460 4.640 -0.001 0.000 0.194 72 D C 2.164 178.467 176.300 0.006 0.000 0.994 72 D CA 1.719 55.730 54.000 0.017 0.000 0.830 72 D CB -0.210 40.616 40.800 0.044 0.000 0.959 72 D HN 0.368 nan 8.370 nan 0.000 0.452 73 A N 0.438 123.272 122.820 0.023 0.000 1.908 73 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 73 A C 2.351 179.926 177.584 -0.015 0.000 1.181 73 A CA 2.531 54.571 52.037 0.005 0.000 0.627 73 A CB -0.986 18.020 19.000 0.011 0.000 0.818 73 A HN 0.312 nan 8.150 nan 0.000 0.445 74 A N -0.608 122.215 122.820 0.005 0.000 1.877 74 A HA 0.001 4.320 4.320 -0.001 0.000 0.216 74 A C 2.239 179.787 177.584 -0.060 0.000 1.186 74 A CA 1.785 53.821 52.037 -0.002 0.000 0.620 74 A CB -1.008 18.044 19.000 0.087 0.000 0.822 74 A HN 0.413 nan 8.150 nan 0.000 0.443 75 V N 0.388 120.256 119.914 -0.076 0.000 2.287 75 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 75 V C 2.751 178.743 176.094 -0.169 0.000 1.053 75 V CA 2.151 64.355 62.300 -0.159 0.000 1.027 75 V CB -0.830 30.923 31.823 -0.116 0.000 0.646 75 V HN 0.457 nan 8.190 nan 0.000 0.447 76 R N 0.474 120.916 120.500 -0.095 0.000 2.096 76 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 76 R C 2.461 178.710 176.300 -0.085 0.000 1.127 76 R CA 1.420 57.471 56.100 -0.081 0.000 0.968 76 R CB -1.430 28.844 30.300 -0.043 0.000 0.861 76 R HN 0.579 nan 8.270 nan 0.000 0.440 77 G N 1.240 109.995 108.800 -0.076 0.000 2.440 77 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 77 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 77 G C 1.641 176.489 174.900 -0.086 0.000 1.154 77 G CA 0.577 45.637 45.100 -0.066 0.000 0.767 77 G HN 0.234 nan 8.290 nan 0.000 0.552 78 I N 0.390 120.881 120.570 -0.133 0.000 2.179 78 I HA -0.142 4.027 4.170 -0.001 0.000 0.242 78 I C 2.640 178.660 176.117 -0.162 0.000 1.088 78 I CA 0.808 62.007 61.300 -0.168 0.000 1.357 78 I CB -0.137 37.668 38.000 -0.326 0.000 1.051 78 I HN 0.126 nan 8.210 nan 0.000 0.409 79 L N -0.003 121.101 121.223 -0.199 0.000 2.275 79 L HA -0.145 4.194 4.340 -0.001 0.000 0.215 79 L C 2.340 179.171 176.870 -0.064 0.000 1.119 79 L CA 1.043 55.804 54.840 -0.131 0.000 0.790 79 L CB -0.509 41.481 42.059 -0.115 0.000 0.919 79 L HN 0.212 nan 8.230 nan 0.000 0.443 80 R N -0.641 119.823 120.500 -0.060 0.000 2.300 80 R HA 0.064 4.403 4.340 -0.001 0.000 0.199 80 R C 0.596 176.880 176.300 -0.027 0.000 0.920 80 R CA -0.095 55.984 56.100 -0.035 0.000 1.046 80 R CB -0.111 30.170 30.300 -0.032 0.000 0.984 80 R HN 0.222 nan 8.270 nan 0.000 0.493 81 N N 0.893 119.574 118.700 -0.032 0.000 2.434 81 N HA 0.116 4.855 4.740 -0.001 0.000 0.272 81 N C 0.468 175.975 175.510 -0.005 0.000 1.040 81 N CA 0.065 53.104 53.050 -0.018 0.000 0.956 81 N CB 1.764 40.239 38.487 -0.020 0.000 1.108 81 N HN 0.005 nan 8.380 nan 0.000 0.481 82 A N 4.427 127.248 122.820 0.000 0.000 1.933 82 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 82 A C 1.805 179.397 177.584 0.013 0.000 1.175 82 A CA 1.495 53.536 52.037 0.007 0.000 0.628 82 A CB -0.044 18.959 19.000 0.005 0.000 0.814 82 A HN 0.700 nan 8.150 nan 0.000 0.444 83 K N -0.500 119.907 120.400 0.013 0.000 2.243 83 K HA 0.254 4.573 4.320 -0.001 0.000 0.201 83 K C 1.625 178.243 176.600 0.029 0.000 1.051 83 K CA 0.620 56.919 56.287 0.019 0.000 0.970 83 K CB -0.143 32.368 32.500 0.018 0.000 0.755 83 K HN 0.467 nan 8.250 nan 0.000 0.465 84 L N 0.194 121.433 121.223 0.027 0.000 2.221 84 L HA 0.066 4.405 4.340 -0.001 0.000 0.202 84 L C 2.331 179.247 176.870 0.077 0.000 1.074 84 L CA 0.582 55.448 54.840 0.044 0.000 0.795 84 L CB -0.260 41.809 42.059 0.017 0.000 0.960 84 L HN 0.098 nan 8.230 nan 0.000 0.458 85 K N 0.811 121.241 120.400 0.050 0.000 2.059 85 K HA -0.196 4.123 4.320 -0.001 0.000 0.212 85 K C -0.598 176.084 176.600 0.136 0.000 1.050 85 K CA 1.854 58.190 56.287 0.081 0.000 0.927 85 K CB -0.763 31.759 32.500 0.037 0.000 0.714 85 K HN 0.166 nan 8.250 nan 0.000 0.447 86 P HA -0.112 nan 4.420 nan 0.000 0.217 86 P C 1.482 178.835 177.300 0.088 0.000 1.150 86 P CA 0.970 64.116 63.100 0.076 0.000 0.832 86 P CB 0.000 31.728 31.700 0.046 0.000 0.787 87 V N -1.005 118.969 119.914 0.100 0.000 2.307 87 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 87 V C 2.482 178.659 176.094 0.138 0.000 1.045 87 V CA 1.724 64.084 62.300 0.101 0.000 1.024 87 V CB -1.533 30.345 31.823 0.092 0.000 0.651 87 V HN 0.004 nan 8.190 nan 0.000 0.449 88 Y N 1.446 121.775 120.300 0.049 0.000 2.128 88 Y HA -0.275 4.274 4.550 -0.003 0.000 0.284 88 Y C 2.370 178.300 175.900 0.051 0.000 1.154 88 Y CA 2.130 60.263 58.100 0.055 0.000 1.149 88 Y CB -0.250 38.233 38.460 0.038 0.000 0.976 88 Y HN 0.289 nan 8.280 nan 0.000 0.505 89 D N -0.692 119.794 120.400 0.144 0.000 2.218 89 D HA -0.153 4.486 4.640 -0.001 0.000 0.204 89 D C 2.346 178.642 176.300 -0.007 0.000 0.976 89 D CA 1.489 55.522 54.000 0.054 0.000 0.853 89 D CB -0.336 40.525 40.800 0.102 0.000 0.939 89 D HN 0.511 nan 8.370 nan 0.000 0.481 90 S N -0.657 115.053 115.700 0.016 0.000 2.496 90 S HA 0.020 4.489 4.470 -0.001 0.000 0.224 90 S C 1.050 175.671 174.600 0.035 0.000 0.996 90 S CA -0.106 58.109 58.200 0.026 0.000 0.927 90 S CB -0.106 63.118 63.200 0.040 0.000 0.774 90 S HN 0.091 nan 8.310 nan 0.000 0.524 91 L N 3.121 124.340 121.223 -0.007 0.000 2.439 91 L HA 0.339 4.678 4.340 -0.001 0.000 0.261 91 L C 0.606 177.433 176.870 -0.073 0.000 1.153 91 L CA -0.854 53.989 54.840 0.005 0.000 0.808 91 L CB 0.462 42.501 42.059 -0.033 0.000 1.126 91 L HN 0.393 nan 8.230 nan 0.000 0.460 92 D N 1.234 121.601 120.400 -0.056 0.000 2.398 92 D HA 0.084 4.723 4.640 -0.001 0.000 0.247 92 D C 0.760 176.967 176.300 -0.154 0.000 1.227 92 D CA -0.139 53.804 54.000 -0.096 0.000 0.980 92 D CB 1.317 42.055 40.800 -0.103 0.000 1.106 92 D HN 0.568 nan 8.370 nan 0.000 0.493 93 A N 0.660 123.403 122.820 -0.129 0.000 1.908 93 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 93 A C 2.379 179.867 177.584 -0.160 0.000 1.181 93 A CA 1.508 53.477 52.037 -0.113 0.000 0.627 93 A CB -0.901 18.080 19.000 -0.032 0.000 0.818 93 A HN 0.438 nan 8.150 nan 0.000 0.445 94 V N 0.004 119.761 119.914 -0.261 0.000 2.270 94 V HA -0.264 3.855 4.120 -0.001 0.000 0.245 94 V C 2.621 178.403 176.094 -0.521 0.000 1.043 94 V CA 2.243 64.219 62.300 -0.540 0.000 1.014 94 V CB -0.817 30.563 31.823 -0.738 0.000 0.645 94 V HN 0.536 nan 8.190 nan 0.000 0.447 95 R N -0.353 119.911 120.500 -0.392 0.000 2.120 95 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 95 R C 2.503 178.686 176.300 -0.194 0.000 1.123 95 R CA 1.269 57.186 56.100 -0.304 0.000 0.975 95 R CB -0.369 29.846 30.300 -0.141 0.000 0.866 95 R HN 0.453 nan 8.270 nan 0.000 0.446 96 R N 0.365 120.753 120.500 -0.185 0.000 2.105 96 R HA -0.123 4.216 4.340 -0.001 0.000 0.239 96 R C 2.301 178.585 176.300 -0.027 0.000 1.135 96 R CA 1.464 57.475 56.100 -0.148 0.000 0.967 96 R CB -0.313 29.785 30.300 -0.337 0.000 0.861 96 R HN 0.225 nan 8.270 nan 0.000 0.442 97 A N 0.816 123.570 122.820 -0.110 0.000 1.933 97 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 97 A C 2.307 179.795 177.584 -0.159 0.000 1.175 97 A CA 1.594 53.593 52.037 -0.064 0.000 0.628 97 A CB -0.533 18.492 19.000 0.041 0.000 0.814 97 A HN 0.414 nan 8.150 nan 0.000 0.444 98 A N -0.582 122.016 122.820 -0.371 0.000 1.933 98 A HA -0.030 4.289 4.320 -0.001 0.000 0.218 98 A C 2.100 179.498 177.584 -0.311 0.000 1.175 98 A CA 1.685 53.369 52.037 -0.589 0.000 0.628 98 A CB -0.525 17.581 19.000 -1.490 0.000 0.814 98 A HN 0.626 nan 8.150 nan 0.000 0.444 99 L N -0.176 121.025 121.223 -0.036 0.000 2.093 99 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 99 L C 2.152 179.089 176.870 0.111 0.000 1.085 99 L CA 1.474 56.453 54.840 0.232 0.000 0.755 99 L CB -0.367 41.892 42.059 0.334 0.000 0.904 99 L HN 0.428 nan 8.230 nan 0.000 0.435 100 I N -0.351 120.272 120.570 0.089 0.000 2.226 100 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 100 I C 2.370 178.520 176.117 0.055 0.000 1.100 100 I CA 1.338 62.675 61.300 0.061 0.000 1.374 100 I CB -0.616 37.404 38.000 0.033 0.000 1.057 100 I HN 0.416 nan 8.210 nan 0.000 0.413 101 N N 1.348 120.053 118.700 0.009 0.000 2.104 101 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 101 N C 1.960 177.528 175.510 0.097 0.000 1.024 101 N CA 1.757 54.828 53.050 0.035 0.000 0.853 101 N CB -0.099 38.400 38.487 0.019 0.000 1.008 101 N HN 0.286 nan 8.380 nan 0.000 0.424 102 M N -0.091 119.519 119.600 0.018 0.000 2.108 102 M HA -0.142 4.337 4.480 -0.001 0.000 0.261 102 M C 2.228 178.483 176.300 -0.074 0.000 1.066 102 M CA 1.129 56.356 55.300 -0.122 0.000 1.107 102 M CB -0.188 32.212 32.600 -0.333 0.000 1.356 102 M HN -0.048 nan 8.290 nan 0.000 0.406 103 V N -0.175 119.733 119.914 -0.009 0.000 2.343 103 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 103 V C 2.095 178.234 176.094 0.075 0.000 1.051 103 V CA 1.835 64.139 62.300 0.007 0.000 1.036 103 V CB -0.716 31.114 31.823 0.012 0.000 0.654 103 V HN 0.394 nan 8.190 nan 0.000 0.451 104 F N 0.560 120.500 119.950 -0.017 0.000 2.161 104 F HA -0.236 4.289 4.527 -0.002 0.000 0.300 104 F C 2.514 178.336 175.800 0.037 0.000 1.089 104 F CA 2.365 60.377 58.000 0.019 0.000 1.282 104 F CB -0.157 38.873 39.000 0.051 0.000 1.010 104 F HN 0.148 nan 8.300 nan 0.000 0.485 105 Q N 0.038 120.027 119.800 0.314 0.000 2.062 105 Q HA -0.164 4.175 4.340 -0.001 0.000 0.196 105 Q C 2.186 178.250 176.000 0.108 0.000 0.967 105 Q CA 1.829 57.783 55.803 0.252 0.000 0.832 105 Q CB -0.119 28.786 28.738 0.279 0.000 0.899 105 Q HN 0.634 nan 8.270 nan 0.000 0.442 106 M N -2.049 117.576 119.600 0.040 0.000 2.461 106 M HA 0.326 4.805 4.480 -0.001 0.000 0.255 106 M C 0.497 176.796 176.300 -0.001 0.000 1.137 106 M CA 1.008 56.319 55.300 0.018 0.000 1.086 106 M CB 0.962 33.563 32.600 0.002 0.000 1.356 106 M HN 0.103 nan 8.290 nan 0.000 0.487 107 G N 1.836 110.620 108.800 -0.026 0.000 2.721 107 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.686 107 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.686 107 G C -0.246 174.642 174.900 -0.019 0.000 1.236 107 G CA -0.050 45.029 45.100 -0.035 0.000 0.786 107 G HN 0.536 nan 8.290 nan 0.000 0.616 108 E N 0.002 120.189 120.200 -0.023 0.000 2.160 108 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 108 E C 2.680 179.283 176.600 0.006 0.000 0.991 108 E CA 1.738 58.131 56.400 -0.012 0.000 0.810 108 E CB -0.044 29.645 29.700 -0.019 0.000 0.742 108 E HN 0.638 nan 8.360 nan 0.000 0.466 109 T N -0.321 114.235 114.554 0.002 0.000 2.652 109 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 109 T C 1.820 176.541 174.700 0.037 0.000 1.039 109 T CA 1.362 63.469 62.100 0.012 0.000 1.153 109 T CB -0.593 68.275 68.868 -0.000 0.000 0.863 109 T HN 0.368 nan 8.240 nan 0.000 0.428 110 G N 1.294 110.126 108.800 0.052 0.000 2.498 110 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.219 110 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.219 110 G C 1.433 176.437 174.900 0.174 0.000 1.119 110 G CA 0.404 45.565 45.100 0.101 0.000 0.766 110 G HN 0.291 nan 8.290 nan 0.000 0.552 111 M N 1.160 120.833 119.600 0.122 0.000 2.346 111 M HA 0.026 4.505 4.480 -0.001 0.000 0.263 111 M C 2.848 179.267 176.300 0.197 0.000 1.064 111 M CA 0.801 56.195 55.300 0.157 0.000 1.083 111 M CB -1.089 31.534 32.600 0.038 0.000 1.399 111 M HN 0.332 nan 8.290 nan 0.000 0.435 112 A N 0.241 123.128 122.820 0.112 0.000 1.933 112 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 112 A C 2.395 179.997 177.584 0.029 0.000 1.175 112 A CA 1.876 53.949 52.037 0.061 0.000 0.628 112 A CB -1.370 17.646 19.000 0.028 0.000 0.814 112 A HN 0.510 nan 8.150 nan 0.000 0.444 113 G N -1.930 106.857 108.800 -0.021 0.000 2.559 113 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.216 113 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.216 113 G C 0.866 175.565 174.900 -0.334 0.000 1.126 113 G CA 0.589 45.569 45.100 -0.200 0.000 0.778 113 G HN 0.467 nan 8.290 nan 0.000 0.543 114 F N 0.868 120.802 119.950 -0.025 0.000 2.664 114 F HA 0.195 4.720 4.527 -0.003 0.000 0.301 114 F C 2.369 178.146 175.800 -0.038 0.000 1.126 114 F CA 0.058 58.037 58.000 -0.036 0.000 1.373 114 F CB -0.084 38.874 39.000 -0.070 0.000 1.042 114 F HN -0.056 nan 8.300 nan 0.000 0.535 115 T N 0.201 114.796 114.554 0.067 0.000 2.653 115 T HA -0.252 4.097 4.350 -0.001 0.000 0.268 115 T C 1.966 176.679 174.700 0.022 0.000 1.035 115 T CA 1.931 64.053 62.100 0.037 0.000 1.154 115 T CB -0.192 68.680 68.868 0.007 0.000 0.862 115 T HN 0.294 nan 8.240 nan 0.000 0.441 116 N N 0.792 119.496 118.700 0.006 0.000 2.188 116 N HA -0.016 4.724 4.740 -0.001 0.000 0.184 116 N C 2.165 177.679 175.510 0.007 0.000 1.018 116 N CA 0.979 54.027 53.050 -0.003 0.000 0.858 116 N CB -0.420 38.058 38.487 -0.015 0.000 0.989 116 N HN 0.315 nan 8.380 nan 0.000 0.426 117 S N 1.367 117.094 115.700 0.045 0.000 2.383 117 S HA 0.057 4.527 4.470 -0.001 0.000 0.227 117 S C 2.183 176.770 174.600 -0.021 0.000 1.026 117 S CA 0.482 58.704 58.200 0.037 0.000 0.981 117 S CB -0.211 63.066 63.200 0.129 0.000 0.818 117 S HN 0.225 nan 8.310 nan 0.000 0.472 118 L N 1.159 122.385 121.223 0.005 0.000 2.042 118 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 118 L C 2.774 179.625 176.870 -0.032 0.000 1.076 118 L CA 1.336 56.162 54.840 -0.024 0.000 0.749 118 L CB -0.442 41.626 42.059 0.016 0.000 0.893 118 L HN 0.251 nan 8.230 nan 0.000 0.432 119 R N 0.135 120.621 120.500 -0.024 0.000 2.081 119 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 119 R C 2.321 178.579 176.300 -0.070 0.000 1.131 119 R CA 1.564 57.641 56.100 -0.038 0.000 0.960 119 R CB -0.143 30.139 30.300 -0.030 0.000 0.856 119 R HN 0.298 nan 8.270 nan 0.000 0.436 120 M N 0.250 119.805 119.600 -0.074 0.000 2.175 120 M HA -0.157 4.322 4.480 -0.001 0.000 0.264 120 M C 2.185 178.389 176.300 -0.160 0.000 1.063 120 M CA 1.414 56.648 55.300 -0.110 0.000 1.119 120 M CB -0.086 32.466 32.600 -0.080 0.000 1.377 120 M HN 0.202 nan 8.290 nan 0.000 0.415 121 L N -0.421 120.735 121.223 -0.112 0.000 2.083 121 L HA -0.238 4.101 4.340 -0.001 0.000 0.209 121 L C 2.589 179.401 176.870 -0.097 0.000 1.083 121 L CA 1.374 56.175 54.840 -0.064 0.000 0.752 121 L CB -0.556 41.461 42.059 -0.071 0.000 0.899 121 L HN 0.408 nan 8.230 nan 0.000 0.433 122 Q N -0.157 119.597 119.800 -0.075 0.000 2.167 122 Q HA -0.236 4.103 4.340 -0.001 0.000 0.202 122 Q C 1.968 177.887 176.000 -0.136 0.000 0.970 122 Q CA 1.327 57.094 55.803 -0.060 0.000 0.855 122 Q CB 0.137 28.854 28.738 -0.035 0.000 0.911 122 Q HN 0.525 nan 8.270 nan 0.000 0.438 123 Q N -0.192 119.493 119.800 -0.191 0.000 2.444 123 Q HA 0.001 4.340 4.340 -0.001 0.000 0.206 123 Q C -0.402 175.362 176.000 -0.394 0.000 0.948 123 Q CA 0.282 55.950 55.803 -0.224 0.000 0.946 123 Q CB 0.414 29.042 28.738 -0.183 0.000 1.027 123 Q HN 0.200 nan 8.270 nan 0.000 0.513 124 K N -0.060 119.935 120.400 -0.676 0.000 3.192 124 K HA -0.199 4.120 4.320 -0.001 0.000 0.278 124 K C -0.624 175.116 176.600 -1.432 0.000 1.164 124 K CA 0.484 55.903 56.287 -1.448 0.000 0.816 124 K CB -1.275 30.700 32.500 -0.875 0.000 1.256 124 K HN 0.200 nan 8.250 nan 0.000 0.497 125 R N 0.416 120.412 120.500 -0.840 0.000 3.570 125 R HA 0.102 4.441 4.340 -0.001 0.000 0.233 125 R C 0.729 176.866 176.300 -0.271 0.000 1.492 125 R CA -0.328 55.493 56.100 -0.464 0.000 1.504 125 R CB -0.243 29.906 30.300 -0.252 0.000 1.314 125 R HN 0.273 nan 8.270 nan 0.000 0.687 126 W N 0.623 121.919 121.300 -0.006 0.000 2.317 126 W HA -0.234 4.426 4.660 -0.000 0.000 0.318 126 W C 1.248 177.774 176.519 0.012 0.000 1.227 126 W CA 0.611 57.961 57.345 0.008 0.000 1.269 126 W CB -0.116 29.360 29.460 0.025 0.000 1.155 126 W HN 0.353 nan 8.180 nan 0.000 0.484 127 D N 0.123 120.652 120.400 0.216 0.000 2.144 127 D HA -0.139 4.500 4.640 -0.001 0.000 0.200 127 D C 1.775 178.121 176.300 0.077 0.000 0.978 127 D CA 1.507 55.585 54.000 0.131 0.000 0.833 127 D CB -0.587 40.269 40.800 0.094 0.000 0.961 127 D HN 0.306 nan 8.370 nan 0.000 0.470 128 E N 0.690 120.914 120.200 0.040 0.000 2.051 128 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 128 E C 2.110 178.724 176.600 0.023 0.000 0.991 128 E CA 1.198 57.605 56.400 0.012 0.000 0.799 128 E CB -0.110 29.577 29.700 -0.023 0.000 0.748 128 E HN 0.219 nan 8.360 nan 0.000 0.449 129 A N 1.334 124.175 122.820 0.034 0.000 1.933 129 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 129 A C 2.377 180.002 177.584 0.070 0.000 1.175 129 A CA 1.656 53.713 52.037 0.033 0.000 0.628 129 A CB -0.681 18.334 19.000 0.024 0.000 0.814 129 A HN 0.297 nan 8.150 nan 0.000 0.444 130 A N -0.632 122.253 122.820 0.108 0.000 1.902 130 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 130 A C 2.240 179.861 177.584 0.062 0.000 1.181 130 A CA 1.801 53.912 52.037 0.123 0.000 0.623 130 A CB -0.851 18.231 19.000 0.136 0.000 0.818 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 V N 0.922 120.857 119.914 0.035 0.000 2.307 131 V HA -0.241 3.879 4.120 -0.001 0.000 0.245 131 V C 2.481 178.570 176.094 -0.008 0.000 1.045 131 V CA 2.069 64.363 62.300 -0.009 0.000 1.024 131 V CB -0.878 30.944 31.823 -0.003 0.000 0.651 131 V HN 0.736 nan 8.190 nan 0.000 0.449 132 N N 0.138 118.850 118.700 0.021 0.000 2.166 132 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 132 N C 1.890 177.458 175.510 0.097 0.000 1.019 132 N CA 1.296 54.367 53.050 0.034 0.000 0.856 132 N CB -0.056 38.451 38.487 0.033 0.000 0.993 132 N HN 0.421 nan 8.380 nan 0.000 0.426 133 L N 0.722 122.037 121.223 0.153 0.000 2.131 133 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 133 L C 2.469 179.535 176.870 0.328 0.000 1.092 133 L CA 1.139 56.183 54.840 0.340 0.000 0.759 133 L CB -0.335 41.956 42.059 0.387 0.000 0.903 133 L HN 0.176 nan 8.230 nan 0.000 0.435 134 A N -0.459 122.369 122.820 0.013 0.000 2.066 134 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 134 A C 1.247 178.671 177.584 -0.268 0.000 1.157 134 A CA 0.626 52.397 52.037 -0.444 0.000 0.670 134 A CB -0.223 18.281 19.000 -0.827 0.000 0.804 134 A HN 0.265 nan 8.150 nan 0.000 0.453 135 K N 1.903 122.268 120.400 -0.058 0.000 2.278 135 K HA 0.245 4.564 4.320 -0.001 0.000 0.237 135 K C -0.564 176.082 176.600 0.076 0.000 1.229 135 K CA 0.258 56.543 56.287 -0.003 0.000 1.155 135 K CB -0.210 32.282 32.500 -0.012 0.000 1.590 135 K HN 0.493 nan 8.250 nan 0.000 0.290 136 S N -0.891 114.917 115.700 0.180 0.000 2.570 136 S HA 0.277 4.746 4.470 -0.001 0.000 0.270 136 S C 0.566 175.334 174.600 0.280 0.000 1.149 136 S CA -1.182 57.149 58.200 0.219 0.000 0.837 136 S CB 1.999 65.459 63.200 0.433 0.000 1.124 136 S HN 0.513 nan 8.310 nan 0.000 0.465 137 R N -0.119 120.516 120.500 0.225 0.000 2.105 137 R HA -0.130 4.210 4.340 -0.001 0.000 0.239 137 R C 1.861 178.351 176.300 0.317 0.000 1.135 137 R CA 2.067 58.299 56.100 0.220 0.000 0.967 137 R CB -0.511 29.893 30.300 0.174 0.000 0.861 137 R HN 0.799 nan 8.270 nan 0.000 0.442 138 W N 0.715 122.157 121.300 0.237 0.000 2.304 138 W HA -0.327 4.333 4.660 -0.000 0.000 0.315 138 W C 1.879 178.540 176.519 0.237 0.000 1.233 138 W CA 2.064 59.565 57.345 0.260 0.000 1.261 138 W CB -0.908 28.790 29.460 0.397 0.000 1.150 138 W HN 0.236 nan 8.180 nan 0.000 0.494 139 Y N 1.566 121.888 120.300 0.038 0.000 2.200 139 Y HA -0.199 4.350 4.550 -0.001 0.000 0.290 139 Y C 2.099 177.914 175.900 -0.142 0.000 1.137 139 Y CA 2.655 60.595 58.100 -0.266 0.000 1.163 139 Y CB -0.923 37.489 38.460 -0.081 0.000 0.988 139 Y HN 0.004 nan 8.280 nan 0.000 0.518 140 N N -0.444 118.306 118.700 0.083 0.000 2.244 140 N HA -0.165 4.575 4.740 -0.001 0.000 0.183 140 N C 1.602 177.065 175.510 -0.079 0.000 1.016 140 N CA 1.388 54.434 53.050 -0.007 0.000 0.866 140 N CB -0.069 38.476 38.487 0.097 0.000 0.980 140 N HN 0.390 nan 8.380 nan 0.000 0.430 141 Q N -0.501 119.275 119.800 -0.040 0.000 2.163 141 Q HA 0.071 4.410 4.340 -0.001 0.000 0.198 141 Q C 0.442 176.385 176.000 -0.095 0.000 0.954 141 Q CA 1.086 56.867 55.803 -0.036 0.000 0.851 141 Q CB -0.004 28.758 28.738 0.041 0.000 0.928 141 Q HN 0.434 nan 8.270 nan 0.000 0.459 142 T N -1.682 112.767 114.554 -0.175 0.000 3.410 142 T HA 0.297 4.646 4.350 -0.001 0.000 0.328 142 T C -2.380 172.092 174.700 -0.379 0.000 1.567 142 T CA -1.563 60.419 62.100 -0.197 0.000 1.626 142 T CB 1.341 70.156 68.868 -0.088 0.000 0.939 142 T HN -0.131 nan 8.240 nan 0.000 0.656 143 P HA -0.095 nan 4.420 nan 0.000 0.215 143 P C 1.244 178.284 177.300 -0.432 0.000 1.153 143 P CA 1.141 63.847 63.100 -0.656 0.000 0.853 143 P CB 0.185 31.533 31.700 -0.587 0.000 0.788 144 N N -0.440 118.097 118.700 -0.271 0.000 2.142 144 N HA -0.126 4.613 4.740 -0.001 0.000 0.186 144 N C 1.960 177.371 175.510 -0.165 0.000 1.023 144 N CA 0.901 53.839 53.050 -0.187 0.000 0.852 144 N CB -0.768 37.640 38.487 -0.132 0.000 0.998 144 N HN 0.151 nan 8.380 nan 0.000 0.424 145 R N 0.816 121.229 120.500 -0.145 0.000 2.073 145 R HA 0.054 4.393 4.340 -0.001 0.000 0.229 145 R C 1.935 178.178 176.300 -0.096 0.000 1.120 145 R CA 1.159 57.222 56.100 -0.062 0.000 0.967 145 R CB -0.230 30.082 30.300 0.020 0.000 0.862 145 R HN 0.167 nan 8.270 nan 0.000 0.436 146 A N 1.570 124.184 122.820 -0.343 0.000 1.917 146 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 146 A C 2.030 179.499 177.584 -0.191 0.000 1.182 146 A CA 1.744 53.407 52.037 -0.624 0.000 0.633 146 A CB -0.376 17.766 19.000 -1.430 0.000 0.819 146 A HN 0.347 nan 8.150 nan 0.000 0.448 147 K N -0.740 119.588 120.400 -0.120 0.000 2.063 147 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 147 K C 2.332 178.934 176.600 0.003 0.000 1.048 147 K CA 1.558 57.851 56.287 0.010 0.000 0.928 147 K CB -0.201 32.286 32.500 -0.022 0.000 0.713 147 K HN 0.425 nan 8.250 nan 0.000 0.442 148 R N 0.373 120.836 120.500 -0.061 0.000 2.081 148 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 148 R C 2.331 178.683 176.300 0.087 0.000 1.131 148 R CA 1.264 57.294 56.100 -0.116 0.000 0.960 148 R CB -0.415 29.643 30.300 -0.403 0.000 0.856 148 R HN 0.020 nan 8.270 nan 0.000 0.436 149 V N 1.394 121.422 119.914 0.191 0.000 2.358 149 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 149 V C 2.280 178.502 176.094 0.214 0.000 1.047 149 V CA 1.633 64.069 62.300 0.227 0.000 1.035 149 V CB -0.364 31.714 31.823 0.426 0.000 0.658 149 V HN 0.272 nan 8.190 nan 0.000 0.452 150 I N -0.020 120.753 120.570 0.337 0.000 2.226 150 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 150 I C 2.544 178.801 176.117 0.235 0.000 1.100 150 I CA 1.851 63.382 61.300 0.385 0.000 1.374 150 I CB -0.577 37.600 38.000 0.294 0.000 1.057 150 I HN 0.309 nan 8.210 nan 0.000 0.413 151 T N -0.007 114.624 114.554 0.129 0.000 2.833 151 T HA -0.165 4.184 4.350 -0.001 0.000 0.269 151 T C 1.864 176.574 174.700 0.018 0.000 1.054 151 T CA 1.938 64.078 62.100 0.067 0.000 1.135 151 T CB -0.274 68.611 68.868 0.029 0.000 0.869 151 T HN 0.392 nan 8.240 nan 0.000 0.466 152 T N 1.328 115.877 114.554 -0.009 0.000 2.737 152 T HA 0.012 4.361 4.350 -0.001 0.000 0.265 152 T C 1.587 176.150 174.700 -0.229 0.000 1.038 152 T CA 1.014 63.015 62.100 -0.165 0.000 1.144 152 T CB -0.514 68.222 68.868 -0.219 0.000 0.866 152 T HN 0.395 nan 8.240 nan 0.000 0.434 153 F N 0.945 120.840 119.950 -0.091 0.000 2.186 153 F HA 0.000 4.527 4.527 -0.001 0.000 0.299 153 F C 2.778 178.451 175.800 -0.211 0.000 1.090 153 F CA 0.771 58.687 58.000 -0.140 0.000 1.307 153 F CB -0.075 38.944 39.000 0.032 0.000 1.019 153 F HN -0.039 nan 8.300 nan 0.000 0.489 154 R N 0.111 120.684 120.500 0.121 0.000 2.075 154 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 154 R C 2.140 178.373 176.300 -0.112 0.000 1.126 154 R CA 1.941 58.082 56.100 0.069 0.000 0.963 154 R CB -0.330 30.035 30.300 0.107 0.000 0.858 154 R HN 0.336 nan 8.270 nan 0.000 0.435 155 T N -4.569 109.895 114.554 -0.150 0.000 3.014 155 T HA 0.199 4.548 4.350 -0.001 0.000 0.250 155 T C 1.264 175.781 174.700 -0.306 0.000 1.060 155 T CA 0.501 62.489 62.100 -0.186 0.000 1.040 155 T CB 0.781 69.586 68.868 -0.105 0.000 0.971 155 T HN 0.369 nan 8.240 nan 0.000 0.497 156 G N 1.743 110.303 108.800 -0.399 0.000 2.153 156 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.252 156 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.252 156 G C 0.249 174.917 174.900 -0.387 0.000 0.994 156 G CA 0.810 45.642 45.100 -0.447 0.000 0.698 156 G HN 1.238 nan 8.290 nan 0.000 0.521 157 T N -4.613 109.742 114.554 -0.331 0.000 2.858 157 T HA 0.598 4.947 4.350 -0.001 0.000 0.285 157 T C 0.287 174.810 174.700 -0.295 0.000 1.052 157 T CA -0.469 61.463 62.100 -0.280 0.000 1.009 157 T CB 1.334 70.146 68.868 -0.093 0.000 1.241 157 T HN 0.314 nan 8.240 nan 0.000 0.542 158 W N 0.218 121.517 121.300 -0.001 0.000 3.223 158 W HA 0.284 4.944 4.660 -0.001 0.000 0.389 158 W C 0.720 177.299 176.519 0.099 0.000 1.118 158 W CA -0.557 56.823 57.345 0.059 0.000 1.902 158 W CB -0.018 29.459 29.460 0.027 0.000 1.094 158 W HN 0.712 nan 8.180 nan 0.000 0.666 159 D N 0.928 121.456 120.400 0.213 0.000 2.190 159 D HA -0.218 4.421 4.640 -0.001 0.000 0.200 159 D C 2.229 178.598 176.300 0.115 0.000 0.992 159 D CA 1.708 55.794 54.000 0.142 0.000 0.854 159 D CB -0.465 40.375 40.800 0.067 0.000 0.936 159 D HN 0.189 nan 8.370 nan 0.000 0.462 160 A N -0.716 122.166 122.820 0.102 0.000 2.121 160 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 160 A C 1.367 178.831 177.584 -0.199 0.000 1.154 160 A CA 0.816 52.812 52.037 -0.069 0.000 0.679 160 A CB -0.531 18.378 19.000 -0.151 0.000 0.795 160 A HN 0.298 nan 8.150 nan 0.000 0.458 161 Y N -0.578 119.788 120.300 0.111 0.000 2.449 161 Y HA 0.257 4.806 4.550 -0.002 0.000 0.254 161 Y C 1.050 176.981 175.900 0.051 0.000 1.140 161 Y CA 0.135 58.290 58.100 0.091 0.000 1.272 161 Y CB 0.374 38.918 38.460 0.140 0.000 1.114 161 Y HN 0.112 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.504 120.400 0.173 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.347 56.287 0.101 0.000 0.838 162 K CB 0.000 32.562 32.500 0.104 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543