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 189l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPDLN VAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NPKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTDSLRM LQQKRWDEAA ANLAKSRWYN QTPDRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.750 176.300 -0.917 0.000 1.140 1 M CA 0.000 54.668 55.300 -1.053 0.000 0.988 1 M CB 0.000 31.781 32.600 -1.365 0.000 1.302 2 N N -0.008 118.231 118.700 -0.769 0.000 2.732 2 N HA 0.417 5.154 4.740 -0.005 0.000 0.259 2 N C -0.417 174.930 175.510 -0.271 0.000 1.402 2 N CA -0.899 51.914 53.050 -0.395 0.000 0.829 2 N CB 0.823 39.205 38.487 -0.176 0.000 1.495 2 N HN 0.538 nan 8.380 nan 0.000 0.511 3 L N -0.342 120.863 121.223 -0.029 0.000 2.079 3 L HA 0.123 4.460 4.340 -0.005 0.000 0.210 3 L C 1.481 178.334 176.870 -0.029 0.000 1.081 3 L CA 1.633 56.515 54.840 0.071 0.000 0.752 3 L CB -1.167 41.037 42.059 0.242 0.000 0.896 3 L HN 0.758 nan 8.230 nan 0.000 0.433 4 F N 0.303 120.075 119.950 -0.296 0.000 2.113 4 F HA -0.130 4.394 4.527 -0.005 0.000 0.297 4 F C 2.388 177.868 175.800 -0.533 0.000 1.103 4 F CA 1.573 59.154 58.000 -0.698 0.000 1.248 4 F CB -0.421 38.230 39.000 -0.583 0.000 0.999 4 F HN 0.105 nan 8.300 nan 0.000 0.475 5 E N 0.522 120.347 120.200 -0.625 0.000 2.031 5 E HA -0.266 4.081 4.350 -0.005 0.000 0.193 5 E C 2.387 178.639 176.600 -0.580 0.000 0.994 5 E CA 1.563 57.551 56.400 -0.686 0.000 0.800 5 E CB -0.887 28.513 29.700 -0.499 0.000 0.752 5 E HN 0.568 nan 8.360 nan 0.000 0.447 6 M N 0.110 119.389 119.600 -0.535 0.000 2.163 6 M HA -0.239 4.238 4.480 -0.005 0.000 0.258 6 M C 1.879 177.939 176.300 -0.400 0.000 1.071 6 M CA 1.671 56.609 55.300 -0.605 0.000 1.093 6 M CB -0.151 32.201 32.600 -0.412 0.000 1.285 6 M HN 0.080 nan 8.290 nan 0.000 0.420 7 L N 0.189 121.226 121.223 -0.309 0.000 2.083 7 L HA -0.202 4.135 4.340 -0.005 0.000 0.209 7 L C 2.593 179.324 176.870 -0.232 0.000 1.083 7 L CA 1.937 56.642 54.840 -0.225 0.000 0.752 7 L CB -1.652 40.294 42.059 -0.189 0.000 0.899 7 L HN 0.544 nan 8.230 nan 0.000 0.433 8 R N 0.234 120.475 120.500 -0.431 0.000 2.094 8 R HA -0.217 4.120 4.340 -0.005 0.000 0.239 8 R C 2.332 178.474 176.300 -0.263 0.000 1.137 8 R CA 1.889 57.715 56.100 -0.455 0.000 0.943 8 R CB -0.203 29.608 30.300 -0.816 0.000 0.850 8 R HN 0.242 nan 8.270 nan 0.000 0.433 9 I N 1.086 121.510 120.570 -0.244 0.000 2.163 9 I HA -0.242 3.925 4.170 -0.005 0.000 0.240 9 I C 2.001 178.104 176.117 -0.023 0.000 1.081 9 I CA 1.444 62.681 61.300 -0.106 0.000 1.353 9 I CB -0.341 37.641 38.000 -0.030 0.000 1.054 9 I HN 0.164 nan 8.210 nan 0.000 0.407 10 D N 0.157 120.557 120.400 0.000 0.000 2.097 10 D HA -0.174 4.463 4.640 -0.005 0.000 0.197 10 D C 2.104 178.437 176.300 0.055 0.000 0.984 10 D CA 1.287 55.325 54.000 0.064 0.000 0.826 10 D CB -0.035 40.824 40.800 0.098 0.000 0.973 10 D HN 0.283 nan 8.370 nan 0.000 0.460 11 E N -0.207 120.017 120.200 0.040 0.000 2.022 11 E HA 0.244 4.590 4.350 -0.005 0.000 0.190 11 E C 0.417 177.046 176.600 0.049 0.000 0.973 11 E CA 0.979 57.429 56.400 0.084 0.000 0.816 11 E CB 0.133 29.914 29.700 0.135 0.000 0.781 11 E HN 0.242 nan 8.360 nan 0.000 0.456 12 G N -0.205 108.598 108.800 0.006 0.000 2.697 12 G HA2 0.023 3.980 3.960 -0.005 0.000 0.684 12 G HA3 0.023 3.980 3.960 -0.005 0.000 0.684 12 G C -1.751 173.145 174.900 -0.006 0.000 1.274 12 G CA -0.369 44.710 45.100 -0.034 0.000 0.806 12 G HN 0.253 nan 8.290 nan 0.000 0.644 13 L N 2.677 123.882 121.223 -0.030 0.000 2.265 13 L HA 0.734 5.071 4.340 -0.005 0.000 0.289 13 L C 0.609 177.468 176.870 -0.019 0.000 1.033 13 L CA -0.909 53.947 54.840 0.028 0.000 0.814 13 L CB 0.596 42.678 42.059 0.037 0.000 1.203 13 L HN 0.629 nan 8.230 nan 0.000 0.423 14 R N 5.779 126.274 120.500 -0.009 0.000 2.589 14 R HA 0.494 4.831 4.340 -0.005 0.000 0.293 14 R C -0.304 176.048 176.300 0.087 0.000 0.963 14 R CA -0.718 55.340 56.100 -0.070 0.000 0.905 14 R CB 1.557 31.592 30.300 -0.442 0.000 1.144 14 R HN 0.638 nan 8.270 nan 0.000 0.459 15 L N 1.564 122.828 121.223 0.067 0.000 3.014 15 L HA 0.312 4.649 4.340 -0.005 0.000 0.263 15 L C -0.417 176.515 176.870 0.103 0.000 1.207 15 L CA 0.100 54.993 54.840 0.089 0.000 1.017 15 L CB 0.068 42.161 42.059 0.057 0.000 1.360 15 L HN 0.388 nan 8.230 nan 0.000 0.560 16 K N 0.926 121.414 120.400 0.146 0.000 2.535 16 K HA 0.460 4.777 4.320 -0.005 0.000 0.250 16 K C -0.514 176.236 176.600 0.249 0.000 0.948 16 K CA -0.727 55.651 56.287 0.152 0.000 0.796 16 K CB 2.711 35.273 32.500 0.103 0.000 1.216 16 K HN -0.054 nan 8.250 nan 0.000 0.432 17 I N 4.517 125.200 120.570 0.188 0.000 3.148 17 I HA -0.221 3.946 4.170 -0.005 0.000 0.317 17 I C -0.161 176.140 176.117 0.308 0.000 1.237 17 I CA 0.772 62.195 61.300 0.205 0.000 1.423 17 I CB -0.719 37.328 38.000 0.078 0.000 1.352 17 I HN 0.566 nan 8.210 nan 0.000 0.526 18 Y N 5.115 125.532 120.300 0.194 0.000 2.598 18 Y HA 0.675 5.222 4.550 -0.005 0.000 0.340 18 Y C -0.602 175.405 175.900 0.178 0.000 1.038 18 Y CA -2.003 56.201 58.100 0.173 0.000 1.100 18 Y CB 0.713 39.241 38.460 0.113 0.000 1.281 18 Y HN 0.253 nan 8.280 nan 0.000 0.488 19 K N 1.886 122.400 120.400 0.191 0.000 2.201 19 K HA 0.195 4.512 4.320 -0.005 0.000 0.278 19 K C -0.863 175.749 176.600 0.020 0.000 1.027 19 K CA -0.518 55.757 56.287 -0.020 0.000 0.909 19 K CB 0.617 33.072 32.500 -0.074 0.000 1.062 19 K HN 0.663 nan 8.250 nan 0.000 0.465 20 D N 0.449 120.781 120.400 -0.113 0.000 2.363 20 D HA -0.039 4.597 4.640 -0.005 0.000 0.240 20 D C 1.124 177.376 176.300 -0.081 0.000 1.236 20 D CA 0.200 54.152 54.000 -0.080 0.000 0.927 20 D CB 1.017 41.711 40.800 -0.178 0.000 1.150 20 D HN 0.640 nan 8.370 nan 0.000 0.458 21 T N -1.218 113.306 114.554 -0.051 0.000 2.788 21 T HA -0.159 4.188 4.350 -0.005 0.000 0.268 21 T C 1.252 175.859 174.700 -0.155 0.000 1.044 21 T CA 0.997 63.062 62.100 -0.058 0.000 1.139 21 T CB -0.166 68.691 68.868 -0.018 0.000 0.867 21 T HN 0.449 nan 8.240 nan 0.000 0.454 22 E N 1.281 121.313 120.200 -0.280 0.000 2.347 22 E HA 0.165 4.512 4.350 -0.005 0.000 0.196 22 E C 1.753 177.957 176.600 -0.660 0.000 1.008 22 E CA 0.501 56.586 56.400 -0.525 0.000 0.852 22 E CB -0.324 28.910 29.700 -0.777 0.000 0.783 22 E HN 0.770 nan 8.360 nan 0.000 0.505 23 G N 1.067 109.599 108.800 -0.447 0.000 2.157 23 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.239 23 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.239 23 G C -0.292 174.442 174.900 -0.277 0.000 0.982 23 G CA -0.160 44.746 45.100 -0.324 0.000 0.650 23 G HN 0.117 nan 8.290 nan 0.000 0.527 24 Y N 0.442 120.601 120.300 -0.234 0.000 2.336 24 Y HA 0.561 5.108 4.550 -0.005 0.000 0.335 24 Y C 0.949 176.681 175.900 -0.280 0.000 1.046 24 Y CA -2.131 55.821 58.100 -0.246 0.000 1.198 24 Y CB -0.001 38.384 38.460 -0.125 0.000 1.182 24 Y HN 0.186 nan 8.280 nan 0.000 0.502 25 Y N 2.003 122.354 120.300 0.085 0.000 2.865 25 Y HA 0.061 4.608 4.550 -0.005 0.000 0.338 25 Y C 0.906 176.740 175.900 -0.110 0.000 1.269 25 Y CA 0.506 58.590 58.100 -0.028 0.000 1.585 25 Y CB -0.247 38.213 38.460 -0.000 0.000 1.224 25 Y HN 0.523 nan 8.280 nan 0.000 0.554 26 T N 3.932 118.383 114.554 -0.172 0.000 2.864 26 T HA 0.792 5.139 4.350 -0.005 0.000 0.289 26 T C -1.194 173.290 174.700 -0.360 0.000 1.082 26 T CA -0.791 61.104 62.100 -0.341 0.000 1.009 26 T CB 2.295 70.749 68.868 -0.690 0.000 1.234 26 T HN 0.421 nan 8.240 nan 0.000 0.526 27 I N -0.741 119.827 120.570 -0.002 0.000 2.897 27 I HA 0.530 4.696 4.170 -0.005 0.000 0.299 27 I C 0.159 176.540 176.117 0.439 0.000 1.527 27 I CA 0.775 62.294 61.300 0.365 0.000 0.979 27 I CB 1.451 39.587 38.000 0.226 0.000 1.360 27 I HN 1.078 nan 8.210 nan 0.000 0.495 28 G N 4.844 113.891 108.800 0.411 0.000 2.512 28 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.254 28 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.254 28 G C -0.214 174.919 174.900 0.387 0.000 1.199 28 G CA 0.033 45.331 45.100 0.329 0.000 0.941 28 G HN 0.847 nan 8.290 nan 0.000 0.569 29 I N 3.179 124.012 120.570 0.439 0.000 2.224 29 I HA 0.415 4.582 4.170 -0.005 0.000 0.293 29 I C 1.523 177.987 176.117 0.578 0.000 1.155 29 I CA 1.058 62.643 61.300 0.474 0.000 1.297 29 I CB -0.221 38.090 38.000 0.518 0.000 1.487 29 I HN 1.765 nan 8.210 nan 0.000 0.564 30 G N 4.047 113.155 108.800 0.514 0.000 2.366 30 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.299 30 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.299 30 G C 0.024 175.105 174.900 0.301 0.000 1.020 30 G CA 0.163 45.519 45.100 0.426 0.000 1.026 30 G HN 0.789 nan 8.290 nan 0.000 0.512 31 H N -0.739 118.462 119.070 0.218 0.000 2.552 31 H HA 0.586 5.139 4.556 -0.005 0.000 0.311 31 H C 0.360 175.717 175.328 0.049 0.000 1.071 31 H CA -0.906 55.213 56.048 0.118 0.000 1.307 31 H CB 0.958 30.801 29.762 0.135 0.000 1.416 31 H HN 0.359 nan 8.280 nan 0.000 0.464 32 L N 6.267 127.294 121.223 -0.327 0.000 2.290 32 L HA 0.180 4.517 4.340 -0.005 0.000 0.284 32 L C -0.175 176.670 176.870 -0.041 0.000 1.078 32 L CA -0.101 54.658 54.840 -0.135 0.000 0.815 32 L CB 0.491 42.473 42.059 -0.128 0.000 1.162 32 L HN 0.824 nan 8.230 nan 0.000 0.435 33 L N 2.946 124.219 121.223 0.084 0.000 2.116 33 L HA 0.252 4.589 4.340 -0.005 0.000 0.200 33 L C 0.817 177.718 176.870 0.051 0.000 1.084 33 L CA 0.597 55.504 54.840 0.111 0.000 0.766 33 L CB -0.209 41.921 42.059 0.118 0.000 0.930 33 L HN 0.660 nan 8.230 nan 0.000 0.453 34 T N -2.003 112.591 114.554 0.067 0.000 2.821 34 T HA 0.261 4.608 4.350 -0.005 0.000 0.306 34 T C -0.069 174.582 174.700 -0.081 0.000 1.313 34 T CA -0.681 61.420 62.100 0.003 0.000 1.012 34 T CB 1.725 70.618 68.868 0.042 0.000 1.298 34 T HN -0.014 nan 8.240 nan 0.000 0.502 35 K N 0.772 121.011 120.400 -0.268 0.000 2.356 35 K HA 0.177 4.494 4.320 -0.005 0.000 0.195 35 K C 0.860 177.302 176.600 -0.264 0.000 1.037 35 K CA 0.004 55.914 56.287 -0.627 0.000 1.014 35 K CB 0.187 32.228 32.500 -0.766 0.000 0.815 35 K HN 0.372 nan 8.250 nan 0.000 0.507 36 S N 2.989 118.642 115.700 -0.079 0.000 2.525 36 S HA 0.059 4.526 4.470 -0.005 0.000 0.285 36 S C -1.664 173.023 174.600 0.144 0.000 1.283 36 S CA -1.292 56.922 58.200 0.023 0.000 1.072 36 S CB 0.752 63.968 63.200 0.027 0.000 0.867 36 S HN 0.042 nan 8.310 nan 0.000 0.492 37 P HA -0.003 nan 4.420 nan 0.000 0.236 37 P C -0.175 177.303 177.300 0.296 0.000 1.172 37 P CA 0.365 63.572 63.100 0.179 0.000 0.759 37 P CB -0.047 31.716 31.700 0.105 0.000 0.843 38 D N 0.491 121.031 120.400 0.233 0.000 2.411 38 D HA 0.048 4.685 4.640 -0.005 0.000 0.225 38 D C 1.216 177.504 176.300 -0.020 0.000 1.156 38 D CA -0.494 53.580 54.000 0.122 0.000 0.874 38 D CB 0.692 41.519 40.800 0.045 0.000 1.034 38 D HN -0.215 nan 8.370 nan 0.000 0.502 39 L N 5.055 126.191 121.223 -0.145 0.000 2.051 39 L HA -0.192 4.145 4.340 -0.005 0.000 0.214 39 L C 1.578 178.261 176.870 -0.311 0.000 1.076 39 L CA 1.666 56.188 54.840 -0.529 0.000 0.758 39 L CB -0.640 41.217 42.059 -0.338 0.000 0.890 39 L HN 0.455 nan 8.230 nan 0.000 0.433 40 N N -1.023 117.590 118.700 -0.145 0.000 2.585 40 N HA -0.091 4.646 4.740 -0.005 0.000 0.188 40 N C 1.518 176.982 175.510 -0.078 0.000 1.102 40 N CA 1.168 54.163 53.050 -0.092 0.000 0.920 40 N CB 0.264 38.721 38.487 -0.049 0.000 0.963 40 N HN 0.330 nan 8.380 nan 0.000 0.447 41 V N -0.061 119.801 119.914 -0.087 0.000 3.085 41 V HA 0.120 4.237 4.120 -0.005 0.000 0.245 41 V C 2.267 178.323 176.094 -0.063 0.000 1.114 41 V CA 0.865 63.134 62.300 -0.051 0.000 1.108 41 V CB -0.215 31.599 31.823 -0.016 0.000 0.798 41 V HN 0.121 nan 8.190 nan 0.000 0.471 42 A N 0.689 123.426 122.820 -0.138 0.000 1.865 42 A HA -0.214 4.103 4.320 -0.005 0.000 0.217 42 A C 2.265 179.798 177.584 -0.086 0.000 1.191 42 A CA 1.875 53.839 52.037 -0.121 0.000 0.623 42 A CB -0.480 18.326 19.000 -0.325 0.000 0.826 42 A HN 0.396 nan 8.150 nan 0.000 0.444 43 K N 0.450 120.775 120.400 -0.124 0.000 2.001 43 K HA -0.220 4.097 4.320 -0.005 0.000 0.223 43 K C 2.297 178.871 176.600 -0.044 0.000 1.055 43 K CA 2.039 58.281 56.287 -0.076 0.000 0.965 43 K CB -1.232 31.221 32.500 -0.079 0.000 0.730 43 K HN 0.632 nan 8.250 nan 0.000 0.449 44 S N 1.709 117.384 115.700 -0.042 0.000 2.380 44 S HA -0.182 4.285 4.470 -0.005 0.000 0.229 44 S C 1.852 176.443 174.600 -0.016 0.000 1.043 44 S CA 1.284 59.468 58.200 -0.026 0.000 1.038 44 S CB -0.266 62.919 63.200 -0.025 0.000 0.872 44 S HN 0.259 nan 8.310 nan 0.000 0.456 45 E N 0.934 121.127 120.200 -0.012 0.000 2.072 45 E HA -0.010 4.337 4.350 -0.005 0.000 0.191 45 E C 2.062 178.669 176.600 0.011 0.000 0.985 45 E CA 0.487 56.891 56.400 0.007 0.000 0.801 45 E CB -0.581 29.131 29.700 0.021 0.000 0.750 45 E HN 0.370 nan 8.360 nan 0.000 0.452 46 L N 2.391 123.617 121.223 0.005 0.000 1.944 46 L HA -0.225 4.112 4.340 -0.005 0.000 0.218 46 L C 1.609 178.471 176.870 -0.013 0.000 1.075 46 L CA 2.119 56.959 54.840 -0.001 0.000 0.767 46 L CB -1.177 40.879 42.059 -0.005 0.000 0.890 46 L HN -0.002 nan 8.230 nan 0.000 0.434 47 D N -0.209 120.183 120.400 -0.014 0.000 2.126 47 D HA -0.298 4.339 4.640 -0.005 0.000 0.190 47 D C 2.112 178.404 176.300 -0.014 0.000 1.001 47 D CA 1.938 55.929 54.000 -0.015 0.000 0.841 47 D CB -0.266 40.526 40.800 -0.014 0.000 0.949 47 D HN 0.412 nan 8.370 nan 0.000 0.446 48 K N 0.893 121.286 120.400 -0.011 0.000 2.059 48 K HA -0.217 4.100 4.320 -0.005 0.000 0.212 48 K C 1.995 178.590 176.600 -0.010 0.000 1.050 48 K CA 1.957 58.239 56.287 -0.008 0.000 0.927 48 K CB -0.261 32.237 32.500 -0.004 0.000 0.714 48 K HN 0.094 nan 8.250 nan 0.000 0.447 49 A N 0.731 123.544 122.820 -0.011 0.000 1.877 49 A HA -0.107 4.210 4.320 -0.005 0.000 0.216 49 A C 2.091 179.649 177.584 -0.043 0.000 1.186 49 A CA 1.536 53.556 52.037 -0.027 0.000 0.620 49 A CB -0.478 18.494 19.000 -0.046 0.000 0.822 49 A HN 0.336 nan 8.150 nan 0.000 0.443 50 I N -1.184 119.362 120.570 -0.039 0.000 2.353 50 I HA 0.021 4.188 4.170 -0.005 0.000 0.248 50 I C 1.875 177.977 176.117 -0.025 0.000 1.119 50 I CA 1.580 62.859 61.300 -0.036 0.000 1.417 50 I CB -1.685 36.297 38.000 -0.029 0.000 1.078 50 I HN 0.593 nan 8.210 nan 0.000 0.421 51 G N 2.079 110.867 108.800 -0.019 0.000 2.164 51 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.212 51 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.212 51 G C 0.377 175.269 174.900 -0.013 0.000 1.031 51 G CA 0.394 45.485 45.100 -0.015 0.000 0.730 51 G HN 0.619 nan 8.290 nan 0.000 0.501 52 R N -1.206 119.287 120.500 -0.013 0.000 2.752 52 R HA 0.357 4.693 4.340 -0.005 0.000 0.277 52 R C -1.681 174.613 176.300 -0.010 0.000 1.024 52 R CA -0.825 55.269 56.100 -0.010 0.000 0.866 52 R CB -0.117 30.177 30.300 -0.010 0.000 1.278 52 R HN 0.011 nan 8.270 nan 0.000 0.473 53 N N 1.201 119.896 118.700 -0.008 0.000 2.719 53 N HA 0.136 4.872 4.740 -0.005 0.000 0.243 53 N C 0.476 175.982 175.510 -0.007 0.000 1.104 53 N CA -0.197 52.848 53.050 -0.008 0.000 0.981 53 N CB 0.387 38.870 38.487 -0.008 0.000 1.290 53 N HN 0.471 nan 8.380 nan 0.000 0.513 54 C N 1.432 120.727 119.300 -0.007 0.000 2.418 54 C HA -0.087 4.370 4.460 -0.005 0.000 0.280 54 C C 1.312 176.302 174.990 -0.001 0.000 1.223 54 C CA 0.307 59.324 59.018 -0.003 0.000 1.736 54 C CB -0.770 26.969 27.740 -0.002 0.000 2.056 54 C HN 0.789 nan 8.230 nan 0.000 0.459 55 N N -1.094 117.603 118.700 -0.005 0.000 3.031 55 N HA -0.138 4.598 4.740 -0.005 0.000 0.232 55 N C 0.595 176.104 175.510 -0.003 0.000 0.958 55 N CA 1.247 54.294 53.050 -0.006 0.000 0.964 55 N CB -1.578 36.908 38.487 -0.002 0.000 1.086 55 N HN 0.939 nan 8.380 nan 0.000 0.558 56 G N -0.923 107.876 108.800 -0.001 0.000 2.140 56 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.211 56 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.211 56 G C -0.439 174.480 174.900 0.032 0.000 1.013 56 G CA 0.166 45.271 45.100 0.009 0.000 0.705 56 G HN 0.603 nan 8.290 nan 0.000 0.508 57 V N 0.687 120.617 119.914 0.027 0.000 2.817 57 V HA 0.720 4.837 4.120 -0.005 0.000 0.303 57 V C 0.228 176.339 176.094 0.028 0.000 1.151 57 V CA -0.295 62.026 62.300 0.034 0.000 0.929 57 V CB 1.946 33.786 31.823 0.027 0.000 1.030 57 V HN 0.874 nan 8.190 nan 0.000 0.427 58 I N 1.557 122.149 120.570 0.037 0.000 3.436 58 I HA 1.006 5.172 4.170 -0.005 0.000 0.300 58 I C -0.039 176.095 176.117 0.027 0.000 1.131 58 I CA -0.736 60.580 61.300 0.027 0.000 1.001 58 I CB 2.595 40.611 38.000 0.026 0.000 1.305 58 I HN 0.648 nan 8.210 nan 0.000 0.494 59 T N -1.681 112.885 114.554 0.019 0.000 2.848 59 T HA 0.352 4.699 4.350 -0.005 0.000 0.285 59 T C 0.497 175.209 174.700 0.021 0.000 0.995 59 T CA -0.538 61.574 62.100 0.019 0.000 0.970 59 T CB 1.788 70.661 68.868 0.009 0.000 0.976 59 T HN 0.997 nan 8.240 nan 0.000 0.441 60 K N 2.610 123.031 120.400 0.036 0.000 2.091 60 K HA -0.377 3.940 4.320 -0.005 0.000 0.225 60 K C 1.163 177.769 176.600 0.009 0.000 1.028 60 K CA 3.087 59.404 56.287 0.050 0.000 0.965 60 K CB -0.823 31.715 32.500 0.064 0.000 0.786 60 K HN 0.772 nan 8.250 nan 0.000 0.459 61 D N -0.191 120.207 120.400 -0.004 0.000 2.190 61 D HA -0.158 4.479 4.640 -0.005 0.000 0.200 61 D C 1.683 177.954 176.300 -0.048 0.000 0.992 61 D CA 1.727 55.706 54.000 -0.034 0.000 0.854 61 D CB -0.020 40.766 40.800 -0.023 0.000 0.936 61 D HN 0.527 nan 8.370 nan 0.000 0.462 62 E N 0.225 120.409 120.200 -0.027 0.000 2.008 62 E HA -0.040 4.307 4.350 -0.005 0.000 0.191 62 E C 2.251 178.836 176.600 -0.026 0.000 0.986 62 E CA 0.783 57.167 56.400 -0.027 0.000 0.807 62 E CB -0.162 29.529 29.700 -0.015 0.000 0.766 62 E HN 0.214 nan 8.360 nan 0.000 0.450 63 A N 1.401 124.225 122.820 0.006 0.000 2.009 63 A HA -0.345 3.972 4.320 -0.005 0.000 0.222 63 A C 2.020 179.608 177.584 0.007 0.000 1.175 63 A CA 2.161 54.227 52.037 0.049 0.000 0.651 63 A CB -0.668 18.401 19.000 0.114 0.000 0.815 63 A HN 0.347 nan 8.150 nan 0.000 0.459 64 E N -0.625 119.482 120.200 -0.155 0.000 2.216 64 E HA -0.148 4.199 4.350 -0.005 0.000 0.192 64 E C 2.041 178.572 176.600 -0.115 0.000 0.988 64 E CA 1.109 57.284 56.400 -0.375 0.000 0.834 64 E CB -0.090 29.254 29.700 -0.592 0.000 0.772 64 E HN 0.665 nan 8.360 nan 0.000 0.479 65 K N 0.554 120.916 120.400 -0.063 0.000 2.007 65 K HA -0.087 4.230 4.320 -0.005 0.000 0.206 65 K C 2.243 178.846 176.600 0.005 0.000 1.047 65 K CA 0.720 56.990 56.287 -0.028 0.000 0.937 65 K CB -0.114 32.364 32.500 -0.038 0.000 0.718 65 K HN 0.184 nan 8.250 nan 0.000 0.438 66 L N 0.688 121.903 121.223 -0.013 0.000 2.021 66 L HA -0.260 4.077 4.340 -0.005 0.000 0.215 66 L C 2.480 179.408 176.870 0.096 0.000 1.074 66 L CA 1.779 56.589 54.840 -0.051 0.000 0.760 66 L CB -0.580 41.377 42.059 -0.170 0.000 0.889 66 L HN 0.259 nan 8.230 nan 0.000 0.433 67 F N 1.668 121.640 119.950 0.035 0.000 2.010 67 F HA -0.276 4.248 4.527 -0.005 0.000 0.296 67 F C 2.517 178.378 175.800 0.102 0.000 1.146 67 F CA 2.038 60.104 58.000 0.110 0.000 1.181 67 F CB -0.496 38.488 39.000 -0.028 0.000 0.965 67 F HN 0.184 nan 8.300 nan 0.000 0.480 68 N N 0.395 119.181 118.700 0.144 0.000 2.417 68 N HA -0.225 4.512 4.740 -0.005 0.000 0.187 68 N C 1.674 177.155 175.510 -0.049 0.000 1.027 68 N CA 1.462 54.536 53.050 0.040 0.000 0.891 68 N CB -0.526 38.007 38.487 0.076 0.000 0.956 68 N HN 0.616 nan 8.380 nan 0.000 0.442 69 Q N 0.585 120.360 119.800 -0.041 0.000 2.036 69 Q HA -0.057 4.280 4.340 -0.005 0.000 0.195 69 Q C 1.188 177.151 176.000 -0.061 0.000 0.971 69 Q CA 0.774 56.560 55.803 -0.028 0.000 0.826 69 Q CB 0.059 28.802 28.738 0.008 0.000 0.896 69 Q HN 0.200 nan 8.270 nan 0.000 0.449 70 D N 0.180 120.541 120.400 -0.065 0.000 2.172 70 D HA -0.159 4.477 4.640 -0.005 0.000 0.196 70 D C 1.909 178.083 176.300 -0.210 0.000 0.999 70 D CA 0.893 54.808 54.000 -0.141 0.000 0.856 70 D CB -0.167 40.575 40.800 -0.097 0.000 0.934 70 D HN 0.029 nan 8.370 nan 0.000 0.453 71 V N 1.729 121.516 119.914 -0.211 0.000 2.237 71 V HA -0.290 3.827 4.120 -0.005 0.000 0.245 71 V C 1.979 178.047 176.094 -0.043 0.000 1.046 71 V CA 2.372 64.619 62.300 -0.089 0.000 1.007 71 V CB -0.781 30.943 31.823 -0.165 0.000 0.638 71 V HN 0.291 nan 8.190 nan 0.000 0.445 72 D N 0.637 121.010 120.400 -0.044 0.000 2.351 72 D HA -0.067 4.570 4.640 -0.005 0.000 0.216 72 D C 1.733 178.002 176.300 -0.052 0.000 0.968 72 D CA 1.219 55.202 54.000 -0.028 0.000 0.899 72 D CB -0.171 40.625 40.800 -0.007 0.000 0.907 72 D HN 0.416 nan 8.370 nan 0.000 0.514 73 A N 0.956 123.732 122.820 -0.075 0.000 1.872 73 A HA 0.218 4.535 4.320 -0.005 0.000 0.214 73 A C 2.466 179.988 177.584 -0.104 0.000 1.187 73 A CA 1.642 53.626 52.037 -0.090 0.000 0.614 73 A CB -1.114 17.817 19.000 -0.115 0.000 0.826 73 A HN 0.327 nan 8.150 nan 0.000 0.442 74 A N -0.289 122.458 122.820 -0.122 0.000 1.873 74 A HA -0.094 4.223 4.320 -0.005 0.000 0.218 74 A C 2.226 179.753 177.584 -0.094 0.000 1.193 74 A CA 2.084 54.055 52.037 -0.109 0.000 0.629 74 A CB -1.253 17.709 19.000 -0.064 0.000 0.826 74 A HN 0.468 nan 8.150 nan 0.000 0.447 75 V N -0.161 119.703 119.914 -0.083 0.000 2.324 75 V HA -0.339 3.778 4.120 -0.005 0.000 0.250 75 V C 2.688 178.673 176.094 -0.183 0.000 1.060 75 V CA 2.559 64.766 62.300 -0.156 0.000 1.042 75 V CB -0.838 30.928 31.823 -0.094 0.000 0.650 75 V HN 0.545 nan 8.190 nan 0.000 0.450 76 R N -0.156 120.275 120.500 -0.116 0.000 2.092 76 R HA -0.048 4.289 4.340 -0.005 0.000 0.231 76 R C 2.463 178.704 176.300 -0.098 0.000 1.119 76 R CA 1.241 57.282 56.100 -0.099 0.000 0.970 76 R CB -0.750 29.510 30.300 -0.067 0.000 0.864 76 R HN 0.602 nan 8.270 nan 0.000 0.440 77 G N 0.839 109.582 108.800 -0.096 0.000 2.422 77 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.218 77 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.218 77 G C 1.393 176.240 174.900 -0.089 0.000 1.146 77 G CA 0.561 45.611 45.100 -0.082 0.000 0.769 77 G HN 0.157 nan 8.290 nan 0.000 0.547 78 I N 0.582 121.075 120.570 -0.129 0.000 2.127 78 I HA -0.181 3.986 4.170 -0.005 0.000 0.241 78 I C 2.654 178.679 176.117 -0.153 0.000 1.075 78 I CA 0.986 62.193 61.300 -0.156 0.000 1.334 78 I CB -0.132 37.709 38.000 -0.266 0.000 1.040 78 I HN 0.124 nan 8.210 nan 0.000 0.405 79 L N 0.365 121.475 121.223 -0.188 0.000 2.191 79 L HA -0.178 4.159 4.340 -0.005 0.000 0.212 79 L C 2.675 179.511 176.870 -0.055 0.000 1.103 79 L CA 1.164 55.936 54.840 -0.114 0.000 0.769 79 L CB -0.853 41.143 42.059 -0.105 0.000 0.908 79 L HN 0.362 nan 8.230 nan 0.000 0.438 80 R N 0.414 120.880 120.500 -0.057 0.000 2.090 80 R HA -0.076 4.261 4.340 -0.005 0.000 0.228 80 R C 1.152 177.437 176.300 -0.025 0.000 1.110 80 R CA 0.542 56.621 56.100 -0.036 0.000 0.973 80 R CB -0.390 29.888 30.300 -0.037 0.000 0.869 80 R HN 0.206 nan 8.270 nan 0.000 0.440 81 N N 2.187 120.871 118.700 -0.026 0.000 2.483 81 N HA 0.013 4.750 4.740 -0.005 0.000 0.264 81 N C -1.847 173.664 175.510 0.001 0.000 1.197 81 N CA -1.613 51.431 53.050 -0.011 0.000 0.927 81 N CB 1.592 40.075 38.487 -0.007 0.000 1.065 81 N HN 0.083 nan 8.380 nan 0.000 0.461 82 P HA 0.050 nan 4.420 nan 0.000 0.240 82 P C 0.741 178.053 177.300 0.020 0.000 1.190 82 P CA 0.654 63.761 63.100 0.012 0.000 0.781 82 P CB 0.509 32.213 31.700 0.008 0.000 0.931 83 K N -0.315 120.098 120.400 0.022 0.000 2.379 83 K HA 0.205 4.521 4.320 -0.005 0.000 0.194 83 K C 1.449 178.076 176.600 0.045 0.000 1.031 83 K CA 0.323 56.628 56.287 0.030 0.000 1.037 83 K CB 0.129 32.645 32.500 0.026 0.000 0.824 83 K HN 0.201 nan 8.250 nan 0.000 0.516 84 L N -0.429 120.822 121.223 0.046 0.000 2.642 84 L HA 0.099 4.436 4.340 -0.005 0.000 0.233 84 L C 2.171 179.100 176.870 0.098 0.000 1.077 84 L CA 0.086 54.967 54.840 0.069 0.000 0.879 84 L CB 0.004 42.092 42.059 0.048 0.000 1.151 84 L HN -0.036 nan 8.230 nan 0.000 0.495 85 K N 1.343 121.784 120.400 0.067 0.000 2.026 85 K HA -0.136 4.181 4.320 -0.005 0.000 0.208 85 K C -0.631 176.051 176.600 0.136 0.000 1.048 85 K CA 1.546 57.886 56.287 0.088 0.000 0.929 85 K CB -0.606 31.920 32.500 0.044 0.000 0.713 85 K HN 0.139 nan 8.250 nan 0.000 0.439 86 P HA -0.118 nan 4.420 nan 0.000 0.216 86 P C 1.573 178.934 177.300 0.101 0.000 1.153 86 P CA 1.102 64.253 63.100 0.086 0.000 0.848 86 P CB -0.102 31.630 31.700 0.054 0.000 0.787 87 V N 0.084 120.063 119.914 0.108 0.000 2.220 87 V HA -0.297 3.820 4.120 -0.005 0.000 0.242 87 V C 2.584 178.771 176.094 0.155 0.000 1.041 87 V CA 2.141 64.509 62.300 0.113 0.000 0.990 87 V CB -2.037 29.852 31.823 0.110 0.000 0.634 87 V HN -0.037 nan 8.190 nan 0.000 0.452 88 Y N 1.456 121.802 120.300 0.077 0.000 2.096 88 Y HA -0.386 4.161 4.550 -0.005 0.000 0.276 88 Y C 2.439 178.387 175.900 0.079 0.000 1.209 88 Y CA 2.461 60.613 58.100 0.087 0.000 1.137 88 Y CB -0.533 37.971 38.460 0.072 0.000 0.956 88 Y HN 0.383 nan 8.280 nan 0.000 0.506 89 D N -0.799 119.741 120.400 0.233 0.000 2.218 89 D HA -0.150 4.487 4.640 -0.005 0.000 0.204 89 D C 2.273 178.587 176.300 0.023 0.000 0.976 89 D CA 1.501 55.582 54.000 0.135 0.000 0.853 89 D CB -0.221 40.680 40.800 0.168 0.000 0.939 89 D HN 0.563 nan 8.370 nan 0.000 0.481 90 S N -0.592 115.131 115.700 0.039 0.000 2.421 90 S HA 0.046 4.512 4.470 -0.005 0.000 0.224 90 S C 1.404 176.032 174.600 0.047 0.000 1.035 90 S CA -0.280 57.947 58.200 0.045 0.000 0.953 90 S CB -0.344 62.891 63.200 0.058 0.000 0.810 90 S HN 0.146 nan 8.310 nan 0.000 0.497 91 L N 2.906 124.146 121.223 0.029 0.000 2.503 91 L HA 0.090 4.427 4.340 -0.005 0.000 0.287 91 L C 0.372 177.207 176.870 -0.058 0.000 1.252 91 L CA 0.216 55.071 54.840 0.025 0.000 0.835 91 L CB -0.087 41.966 42.059 -0.009 0.000 1.099 91 L HN 0.533 nan 8.230 nan 0.000 0.516 92 D N 0.364 120.736 120.400 -0.046 0.000 2.388 92 D HA 0.349 4.986 4.640 -0.005 0.000 0.254 92 D C 0.794 177.035 176.300 -0.099 0.000 1.111 92 D CA -0.122 53.838 54.000 -0.066 0.000 0.993 92 D CB 0.955 41.716 40.800 -0.065 0.000 1.118 92 D HN 0.508 nan 8.370 nan 0.000 0.502 93 A N 0.080 122.861 122.820 -0.064 0.000 1.958 93 A HA -0.176 4.141 4.320 -0.005 0.000 0.221 93 A C 1.958 179.522 177.584 -0.033 0.000 1.178 93 A CA 2.002 54.024 52.037 -0.026 0.000 0.642 93 A CB -0.969 18.052 19.000 0.036 0.000 0.816 93 A HN 0.424 nan 8.150 nan 0.000 0.453 94 V N -0.848 118.992 119.914 -0.125 0.000 2.825 94 V HA -0.095 4.022 4.120 -0.005 0.000 0.246 94 V C 2.382 178.274 176.094 -0.336 0.000 1.068 94 V CA 1.425 63.549 62.300 -0.293 0.000 1.088 94 V CB -0.691 30.842 31.823 -0.484 0.000 0.733 94 V HN 0.530 nan 8.190 nan 0.000 0.468 95 R N 0.603 120.957 120.500 -0.244 0.000 2.090 95 R HA -0.033 4.304 4.340 -0.005 0.000 0.228 95 R C 2.454 178.712 176.300 -0.071 0.000 1.110 95 R CA 1.054 57.051 56.100 -0.172 0.000 0.973 95 R CB -0.383 29.887 30.300 -0.050 0.000 0.869 95 R HN 0.444 nan 8.270 nan 0.000 0.440 96 R N 0.466 120.927 120.500 -0.064 0.000 2.117 96 R HA -0.159 4.178 4.340 -0.005 0.000 0.243 96 R C 2.331 178.683 176.300 0.087 0.000 1.143 96 R CA 1.748 57.840 56.100 -0.013 0.000 0.968 96 R CB -0.687 29.517 30.300 -0.160 0.000 0.863 96 R HN 0.286 nan 8.270 nan 0.000 0.444 97 C N 0.065 119.383 119.300 0.030 0.000 2.435 97 C HA 0.001 4.458 4.460 -0.005 0.000 0.279 97 C C 2.933 177.913 174.990 -0.017 0.000 1.321 97 C CA 0.512 59.573 59.018 0.071 0.000 1.752 97 C CB -1.001 26.841 27.740 0.170 0.000 1.959 97 C HN 0.584 nan 8.230 nan 0.000 0.500 98 A N 0.244 122.945 122.820 -0.198 0.000 1.897 98 A HA -0.063 4.254 4.320 -0.005 0.000 0.215 98 A C 2.031 179.515 177.584 -0.167 0.000 1.181 98 A CA 1.241 53.030 52.037 -0.415 0.000 0.620 98 A CB -0.607 17.708 19.000 -1.141 0.000 0.821 98 A HN 0.416 nan 8.150 nan 0.000 0.443 99 L N 0.389 121.659 121.223 0.078 0.000 1.970 99 L HA -0.156 4.181 4.340 -0.005 0.000 0.212 99 L C 2.363 179.339 176.870 0.178 0.000 1.071 99 L CA 1.809 56.800 54.840 0.252 0.000 0.751 99 L CB -0.837 41.422 42.059 0.334 0.000 0.889 99 L HN 0.468 nan 8.230 nan 0.000 0.432 100 I N -0.120 120.571 120.570 0.202 0.000 2.145 100 I HA -0.402 3.764 4.170 -0.005 0.000 0.244 100 I C 2.298 178.553 176.117 0.231 0.000 1.075 100 I CA 1.846 63.281 61.300 0.223 0.000 1.332 100 I CB -0.647 37.495 38.000 0.236 0.000 1.033 100 I HN 0.471 nan 8.210 nan 0.000 0.410 101 N N 0.963 119.747 118.700 0.140 0.000 2.348 101 N HA -0.196 4.541 4.740 -0.005 0.000 0.185 101 N C 1.761 177.380 175.510 0.183 0.000 1.019 101 N CA 1.582 54.701 53.050 0.114 0.000 0.880 101 N CB -0.030 38.500 38.487 0.073 0.000 0.965 101 N HN 0.386 nan 8.380 nan 0.000 0.437 102 M N -0.877 118.802 119.600 0.132 0.000 2.299 102 M HA -0.044 4.433 4.480 -0.005 0.000 0.264 102 M C 2.082 178.411 176.300 0.048 0.000 1.095 102 M CA 0.465 55.779 55.300 0.023 0.000 1.165 102 M CB 0.018 32.546 32.600 -0.119 0.000 1.349 102 M HN -0.108 nan 8.290 nan 0.000 0.446 103 V N 0.457 120.426 119.914 0.092 0.000 2.231 103 V HA -0.329 3.788 4.120 -0.005 0.000 0.248 103 V C 2.102 178.270 176.094 0.122 0.000 1.054 103 V CA 2.203 64.551 62.300 0.081 0.000 1.015 103 V CB -0.650 31.227 31.823 0.090 0.000 0.638 103 V HN 0.321 nan 8.190 nan 0.000 0.444 104 F N 0.055 120.025 119.950 0.034 0.000 2.087 104 F HA -0.314 4.210 4.527 -0.006 0.000 0.299 104 F C 2.679 178.521 175.800 0.071 0.000 1.100 104 F CA 2.521 60.554 58.000 0.055 0.000 1.226 104 F CB -0.408 38.652 39.000 0.100 0.000 0.983 104 F HN 0.177 nan 8.300 nan 0.000 0.479 105 Q N -0.713 119.276 119.800 0.315 0.000 2.172 105 Q HA -0.147 4.190 4.340 -0.005 0.000 0.200 105 Q C 1.431 177.524 176.000 0.154 0.000 0.964 105 Q CA 1.403 57.353 55.803 0.244 0.000 0.855 105 Q CB 0.039 28.931 28.738 0.257 0.000 0.918 105 Q HN 0.447 nan 8.270 nan 0.000 0.444 106 M N -0.992 118.663 119.600 0.093 0.000 2.289 106 M HA 0.297 4.774 4.480 -0.005 0.000 0.335 106 M C 0.069 176.395 176.300 0.042 0.000 0.961 106 M CA 0.322 55.662 55.300 0.066 0.000 1.018 106 M CB 2.193 34.826 32.600 0.055 0.000 1.678 106 M HN 0.194 nan 8.290 nan 0.000 0.589 107 G N 1.780 110.593 108.800 0.023 0.000 2.716 107 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.686 107 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.686 107 G C 0.104 175.007 174.900 0.005 0.000 1.337 107 G CA 0.015 45.110 45.100 -0.009 0.000 0.829 107 G HN 0.580 nan 8.290 nan 0.000 0.599 108 E N -0.217 119.976 120.200 -0.013 0.000 2.273 108 E HA -0.139 4.208 4.350 -0.005 0.000 0.198 108 E C 2.106 178.714 176.600 0.013 0.000 1.002 108 E CA 2.216 58.613 56.400 -0.004 0.000 0.828 108 E CB -0.057 29.626 29.700 -0.028 0.000 0.747 108 E HN 0.575 nan 8.360 nan 0.000 0.491 109 T N -0.874 113.687 114.554 0.011 0.000 2.818 109 T HA 0.042 4.389 4.350 -0.005 0.000 0.246 109 T C 1.660 176.381 174.700 0.035 0.000 1.036 109 T CA 0.915 63.024 62.100 0.016 0.000 1.160 109 T CB -0.558 68.312 68.868 0.003 0.000 0.869 109 T HN 0.404 nan 8.240 nan 0.000 0.419 110 G N 1.251 110.076 108.800 0.042 0.000 2.503 110 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.221 110 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.221 110 G C 1.652 176.657 174.900 0.175 0.000 1.131 110 G CA 1.254 46.392 45.100 0.064 0.000 0.756 110 G HN 0.426 nan 8.290 nan 0.000 0.572 111 V N 1.463 121.484 119.914 0.179 0.000 2.270 111 V HA -0.100 4.017 4.120 -0.005 0.000 0.245 111 V C 3.282 179.558 176.094 0.302 0.000 1.043 111 V CA 1.908 64.356 62.300 0.247 0.000 1.014 111 V CB -0.954 30.899 31.823 0.050 0.000 0.645 111 V HN 0.471 nan 8.190 nan 0.000 0.447 112 A N 0.315 123.222 122.820 0.145 0.000 2.194 112 A HA -0.036 4.281 4.320 -0.005 0.000 0.220 112 A C 1.794 179.436 177.584 0.097 0.000 1.162 112 A CA 1.465 53.565 52.037 0.106 0.000 0.674 112 A CB -0.729 18.303 19.000 0.054 0.000 0.789 112 A HN 0.614 nan 8.150 nan 0.000 0.470 113 G N -1.895 106.948 108.800 0.070 0.000 4.294 113 G HA2 0.461 4.418 3.960 -0.005 0.000 0.301 113 G HA3 0.461 4.418 3.960 -0.005 0.000 0.301 113 G C -0.395 174.377 174.900 -0.214 0.000 1.321 113 G CA -0.260 44.803 45.100 -0.062 0.000 1.190 113 G HN 0.217 nan 8.290 nan 0.000 0.600 114 F N 0.703 120.642 119.950 -0.018 0.000 2.577 114 F HA 0.221 4.744 4.527 -0.006 0.000 0.342 114 F C 1.700 177.490 175.800 -0.017 0.000 1.479 114 F CA -0.572 57.419 58.000 -0.016 0.000 1.110 114 F CB 0.756 39.734 39.000 -0.037 0.000 1.306 114 F HN 0.091 nan 8.300 nan 0.000 0.554 115 T N -1.153 113.451 114.554 0.082 0.000 2.653 115 T HA -0.214 4.133 4.350 -0.005 0.000 0.268 115 T C 1.485 176.213 174.700 0.048 0.000 1.035 115 T CA 2.050 64.180 62.100 0.049 0.000 1.154 115 T CB 0.052 68.926 68.868 0.011 0.000 0.862 115 T HN 0.280 nan 8.240 nan 0.000 0.441 116 D N 0.916 121.348 120.400 0.053 0.000 2.113 116 D HA 0.017 4.654 4.640 -0.005 0.000 0.206 116 D C 2.606 178.927 176.300 0.035 0.000 0.979 116 D CA 1.207 55.229 54.000 0.036 0.000 0.862 116 D CB -0.684 40.138 40.800 0.035 0.000 1.013 116 D HN 0.265 nan 8.370 nan 0.000 0.455 117 S N 0.886 116.630 115.700 0.074 0.000 2.400 117 S HA -0.188 4.279 4.470 -0.005 0.000 0.234 117 S C 2.203 176.788 174.600 -0.025 0.000 1.049 117 S CA 0.752 58.972 58.200 0.034 0.000 1.039 117 S CB -0.461 62.779 63.200 0.066 0.000 0.856 117 S HN 0.217 nan 8.310 nan 0.000 0.465 118 L N 0.506 121.737 121.223 0.014 0.000 2.093 118 L HA -0.061 4.276 4.340 -0.005 0.000 0.208 118 L C 2.877 179.733 176.870 -0.022 0.000 1.085 118 L CA 1.150 55.984 54.840 -0.011 0.000 0.755 118 L CB -0.251 41.831 42.059 0.039 0.000 0.904 118 L HN 0.228 nan 8.230 nan 0.000 0.435 119 R N -0.546 119.945 120.500 -0.015 0.000 2.066 119 R HA -0.132 4.205 4.340 -0.005 0.000 0.232 119 R C 2.360 178.619 176.300 -0.068 0.000 1.131 119 R CA 1.515 57.597 56.100 -0.031 0.000 0.955 119 R CB -0.192 30.095 30.300 -0.021 0.000 0.851 119 R HN 0.305 nan 8.270 nan 0.000 0.432 120 M N 0.479 120.034 119.600 -0.075 0.000 2.080 120 M HA -0.228 4.249 4.480 -0.005 0.000 0.260 120 M C 2.288 178.481 176.300 -0.179 0.000 1.068 120 M CA 1.799 57.025 55.300 -0.123 0.000 1.109 120 M CB -0.553 31.990 32.600 -0.095 0.000 1.342 120 M HN 0.137 nan 8.290 nan 0.000 0.405 121 L N -0.086 121.061 121.223 -0.127 0.000 2.042 121 L HA -0.258 4.079 4.340 -0.005 0.000 0.210 121 L C 2.730 179.548 176.870 -0.086 0.000 1.076 121 L CA 1.557 56.351 54.840 -0.077 0.000 0.749 121 L CB -0.820 41.182 42.059 -0.096 0.000 0.893 121 L HN 0.442 nan 8.230 nan 0.000 0.432 122 Q N -0.153 119.604 119.800 -0.071 0.000 2.170 122 Q HA -0.262 4.075 4.340 -0.005 0.000 0.203 122 Q C 2.199 178.131 176.000 -0.114 0.000 0.976 122 Q CA 1.539 57.313 55.803 -0.049 0.000 0.858 122 Q CB 0.072 28.794 28.738 -0.026 0.000 0.907 122 Q HN 0.527 nan 8.270 nan 0.000 0.433 123 Q N -0.386 119.304 119.800 -0.183 0.000 2.331 123 Q HA -0.007 4.330 4.340 -0.005 0.000 0.203 123 Q C -0.263 175.507 176.000 -0.383 0.000 0.944 123 Q CA 0.659 56.330 55.803 -0.221 0.000 0.892 123 Q CB 0.569 29.202 28.738 -0.176 0.000 0.983 123 Q HN 0.177 nan 8.270 nan 0.000 0.482 124 K N -0.588 119.396 120.400 -0.694 0.000 3.287 124 K HA -0.103 4.214 4.320 -0.005 0.000 0.268 124 K C -0.982 174.858 176.600 -1.267 0.000 1.273 124 K CA 0.198 55.681 56.287 -1.340 0.000 0.795 124 K CB -1.038 30.963 32.500 -0.831 0.000 1.564 124 K HN 0.074 nan 8.250 nan 0.000 0.534 125 R N 0.088 120.088 120.500 -0.834 0.000 3.463 125 R HA 0.164 4.501 4.340 -0.005 0.000 0.303 125 R C 0.467 176.641 176.300 -0.210 0.000 1.370 125 R CA -0.546 55.291 56.100 -0.439 0.000 1.524 125 R CB -0.155 29.999 30.300 -0.244 0.000 1.389 125 R HN 0.255 nan 8.270 nan 0.000 0.640 126 W N 0.779 122.065 121.300 -0.022 0.000 2.277 126 W HA -0.299 4.361 4.660 -0.001 0.000 0.327 126 W C 1.053 177.570 176.519 -0.003 0.000 1.284 126 W CA 0.922 58.261 57.345 -0.009 0.000 1.277 126 W CB -0.131 29.336 29.460 0.011 0.000 1.141 126 W HN 0.345 nan 8.180 nan 0.000 0.482 127 D N -0.436 120.093 120.400 0.215 0.000 2.178 127 D HA -0.135 4.501 4.640 -0.005 0.000 0.202 127 D C 1.947 178.289 176.300 0.070 0.000 0.974 127 D CA 1.263 55.337 54.000 0.124 0.000 0.841 127 D CB -0.314 40.537 40.800 0.085 0.000 0.953 127 D HN 0.246 nan 8.370 nan 0.000 0.478 128 E N 0.372 120.594 120.200 0.037 0.000 2.016 128 E HA -0.103 4.244 4.350 -0.005 0.000 0.190 128 E C 2.208 178.817 176.600 0.016 0.000 0.985 128 E CA 0.826 57.230 56.400 0.007 0.000 0.802 128 E CB -0.145 29.537 29.700 -0.031 0.000 0.762 128 E HN 0.210 nan 8.360 nan 0.000 0.448 129 A N 1.906 124.735 122.820 0.014 0.000 1.873 129 A HA -0.238 4.079 4.320 -0.005 0.000 0.218 129 A C 2.444 180.055 177.584 0.045 0.000 1.193 129 A CA 2.355 54.397 52.037 0.008 0.000 0.629 129 A CB -0.836 18.159 19.000 -0.008 0.000 0.826 129 A HN 0.311 nan 8.150 nan 0.000 0.447 130 A N -0.396 122.476 122.820 0.087 0.000 1.902 130 A HA 0.131 4.448 4.320 -0.005 0.000 0.217 130 A C 2.541 180.160 177.584 0.058 0.000 1.181 130 A CA 2.344 54.449 52.037 0.114 0.000 0.623 130 A CB -1.114 17.973 19.000 0.144 0.000 0.818 130 A HN 1.199 nan 8.150 nan 0.000 0.443 131 A N -0.021 122.819 122.820 0.033 0.000 1.908 131 A HA -0.224 4.092 4.320 -0.005 0.000 0.218 131 A C 2.062 179.635 177.584 -0.018 0.000 1.181 131 A CA 1.758 53.790 52.037 -0.009 0.000 0.627 131 A CB -0.695 18.305 19.000 0.000 0.000 0.818 131 A HN 0.573 nan 8.150 nan 0.000 0.445 132 N N 0.250 118.961 118.700 0.020 0.000 2.007 132 N HA -0.160 4.577 4.740 -0.005 0.000 0.197 132 N C 1.757 177.318 175.510 0.085 0.000 1.050 132 N CA 1.932 55.010 53.050 0.046 0.000 0.856 132 N CB -0.501 38.022 38.487 0.059 0.000 1.050 132 N HN 0.508 nan 8.380 nan 0.000 0.423 133 L N 0.994 122.302 121.223 0.141 0.000 2.129 133 L HA -0.169 4.167 4.340 -0.005 0.000 0.212 133 L C 2.341 179.261 176.870 0.082 0.000 1.087 133 L CA 1.268 56.276 54.840 0.280 0.000 0.757 133 L CB -0.572 41.735 42.059 0.414 0.000 0.896 133 L HN 0.125 nan 8.230 nan 0.000 0.434 134 A N 0.098 122.814 122.820 -0.174 0.000 2.186 134 A HA -0.161 4.156 4.320 -0.005 0.000 0.219 134 A C 2.218 179.421 177.584 -0.636 0.000 1.159 134 A CA 1.369 52.969 52.037 -0.728 0.000 0.680 134 A CB -0.319 18.383 19.000 -0.497 0.000 0.787 134 A HN 0.492 nan 8.150 nan 0.000 0.467 135 K N 0.510 120.792 120.400 -0.197 0.000 2.276 135 K HA 0.068 4.385 4.320 -0.005 0.000 0.198 135 K C 1.112 177.742 176.600 0.050 0.000 1.052 135 K CA 0.588 56.828 56.287 -0.078 0.000 0.984 135 K CB -0.418 32.065 32.500 -0.027 0.000 0.836 135 K HN 0.515 nan 8.250 nan 0.000 0.490 136 S N 1.814 117.621 115.700 0.179 0.000 2.548 136 S HA -0.149 4.317 4.470 -0.005 0.000 0.266 136 S C 1.172 175.951 174.600 0.297 0.000 1.374 136 S CA 0.106 58.499 58.200 0.322 0.000 0.997 136 S CB 0.773 64.369 63.200 0.660 0.000 0.855 136 S HN 0.362 nan 8.310 nan 0.000 0.534 137 R N 0.050 120.725 120.500 0.292 0.000 2.075 137 R HA -0.047 4.290 4.340 -0.005 0.000 0.226 137 R C 2.197 178.689 176.300 0.319 0.000 1.114 137 R CA 1.199 57.441 56.100 0.237 0.000 0.972 137 R CB -0.570 29.834 30.300 0.172 0.000 0.869 137 R HN 0.860 nan 8.270 nan 0.000 0.437 138 W N 1.030 122.469 121.300 0.232 0.000 2.285 138 W HA -0.352 4.304 4.660 -0.006 0.000 0.333 138 W C 1.757 178.410 176.519 0.223 0.000 1.290 138 W CA 1.999 59.496 57.345 0.254 0.000 1.234 138 W CB -1.375 28.320 29.460 0.392 0.000 1.154 138 W HN 0.220 nan 8.180 nan 0.000 0.463 139 Y N 1.743 121.902 120.300 -0.236 0.000 2.365 139 Y HA -0.268 4.280 4.550 -0.004 0.000 0.287 139 Y C 1.985 177.748 175.900 -0.228 0.000 1.162 139 Y CA 2.539 60.312 58.100 -0.545 0.000 1.260 139 Y CB -0.917 37.368 38.460 -0.291 0.000 0.976 139 Y HN 0.128 nan 8.280 nan 0.000 0.548 140 N N -0.893 117.882 118.700 0.126 0.000 2.422 140 N HA -0.030 4.707 4.740 -0.005 0.000 0.181 140 N C 1.554 177.059 175.510 -0.009 0.000 1.080 140 N CA 0.442 53.542 53.050 0.084 0.000 0.893 140 N CB 0.088 38.658 38.487 0.140 0.000 0.973 140 N HN 0.479 nan 8.380 nan 0.000 0.456 141 Q N -1.014 118.779 119.800 -0.012 0.000 2.084 141 Q HA 0.074 4.411 4.340 -0.005 0.000 0.194 141 Q C -0.041 175.927 176.000 -0.052 0.000 0.969 141 Q CA 1.107 56.915 55.803 0.009 0.000 0.829 141 Q CB 0.416 29.212 28.738 0.098 0.000 0.904 141 Q HN 0.313 nan 8.270 nan 0.000 0.464 142 T N -1.366 113.113 114.554 -0.124 0.000 3.390 142 T HA 0.288 4.634 4.350 -0.005 0.000 0.351 142 T C -2.552 171.926 174.700 -0.371 0.000 1.759 142 T CA -1.729 60.276 62.100 -0.158 0.000 1.561 142 T CB 1.092 69.948 68.868 -0.020 0.000 1.011 142 T HN -0.074 nan 8.240 nan 0.000 0.689 143 P HA -0.130 nan 4.420 nan 0.000 0.210 143 P C 1.427 178.432 177.300 -0.492 0.000 1.189 143 P CA 1.243 63.963 63.100 -0.635 0.000 0.920 143 P CB 0.131 31.563 31.700 -0.446 0.000 0.782 144 D N -0.416 119.815 120.400 -0.280 0.000 2.149 144 D HA -0.233 4.404 4.640 -0.005 0.000 0.194 144 D C 2.106 178.301 176.300 -0.176 0.000 1.001 144 D CA 1.143 55.028 54.000 -0.193 0.000 0.849 144 D CB -0.499 40.231 40.800 -0.117 0.000 0.939 144 D HN 0.197 nan 8.370 nan 0.000 0.449 145 R N 0.806 121.217 120.500 -0.148 0.000 2.073 145 R HA -0.076 4.261 4.340 -0.005 0.000 0.234 145 R C 2.449 178.683 176.300 -0.110 0.000 1.134 145 R CA 1.268 57.334 56.100 -0.058 0.000 0.952 145 R CB -0.201 30.105 30.300 0.011 0.000 0.850 145 R HN 0.140 nan 8.270 nan 0.000 0.433 146 A N 1.448 124.055 122.820 -0.354 0.000 1.883 146 A HA -0.186 4.130 4.320 -0.005 0.000 0.217 146 A C 2.000 179.417 177.584 -0.279 0.000 1.186 146 A CA 1.404 53.078 52.037 -0.605 0.000 0.624 146 A CB -0.371 17.897 19.000 -1.220 0.000 0.822 146 A HN 0.228 nan 8.150 nan 0.000 0.444 147 K N -0.456 119.772 120.400 -0.286 0.000 2.020 147 K HA -0.189 4.128 4.320 -0.005 0.000 0.212 147 K C 2.276 178.817 176.600 -0.098 0.000 1.050 147 K CA 1.734 57.960 56.287 -0.102 0.000 0.929 147 K CB -0.341 32.077 32.500 -0.138 0.000 0.714 147 K HN 0.478 nan 8.250 nan 0.000 0.443 148 R N 0.508 120.906 120.500 -0.171 0.000 2.091 148 R HA -0.125 4.212 4.340 -0.005 0.000 0.238 148 R C 2.398 178.589 176.300 -0.182 0.000 1.136 148 R CA 1.561 57.490 56.100 -0.285 0.000 0.959 148 R CB -0.717 29.320 30.300 -0.438 0.000 0.856 148 R HN 0.055 nan 8.270 nan 0.000 0.437 149 V N 1.399 121.294 119.914 -0.031 0.000 2.323 149 V HA -0.189 3.927 4.120 -0.005 0.000 0.244 149 V C 2.382 178.499 176.094 0.038 0.000 1.041 149 V CA 1.540 63.847 62.300 0.012 0.000 1.025 149 V CB -0.470 31.481 31.823 0.214 0.000 0.656 149 V HN 0.193 nan 8.190 nan 0.000 0.451 150 I N 0.346 121.033 120.570 0.195 0.000 2.127 150 I HA -0.286 3.881 4.170 -0.005 0.000 0.241 150 I C 2.659 178.870 176.117 0.157 0.000 1.075 150 I CA 2.091 63.572 61.300 0.302 0.000 1.334 150 I CB -0.741 37.411 38.000 0.253 0.000 1.040 150 I HN 0.298 nan 8.210 nan 0.000 0.405 151 T N 0.153 114.729 114.554 0.036 0.000 2.653 151 T HA -0.241 4.106 4.350 -0.005 0.000 0.268 151 T C 1.815 176.463 174.700 -0.087 0.000 1.035 151 T CA 2.266 64.348 62.100 -0.030 0.000 1.154 151 T CB -0.527 68.285 68.868 -0.093 0.000 0.862 151 T HN 0.436 nan 8.240 nan 0.000 0.441 152 T N 1.403 115.860 114.554 -0.162 0.000 2.833 152 T HA -0.037 4.310 4.350 -0.005 0.000 0.269 152 T C 1.526 176.052 174.700 -0.289 0.000 1.054 152 T CA 0.808 62.737 62.100 -0.284 0.000 1.135 152 T CB -0.410 68.242 68.868 -0.360 0.000 0.869 152 T HN 0.225 nan 8.240 nan 0.000 0.466 153 F N 1.456 121.307 119.950 -0.166 0.000 2.084 153 F HA 0.108 4.633 4.527 -0.004 0.000 0.296 153 F C 2.560 178.163 175.800 -0.329 0.000 1.111 153 F CA 0.524 58.405 58.000 -0.197 0.000 1.224 153 F CB -0.651 38.345 39.000 -0.006 0.000 0.991 153 F HN -0.028 nan 8.300 nan 0.000 0.471 154 R N -0.123 120.429 120.500 0.086 0.000 2.148 154 R HA -0.223 4.114 4.340 -0.005 0.000 0.230 154 R C 2.389 178.590 176.300 -0.164 0.000 1.120 154 R CA 3.020 59.141 56.100 0.035 0.000 0.902 154 R CB -0.888 29.442 30.300 0.049 0.000 0.839 154 R HN 0.444 nan 8.270 nan 0.000 0.431 155 T N -3.235 111.227 114.554 -0.153 0.000 2.737 155 T HA 0.026 4.373 4.350 -0.005 0.000 0.265 155 T C 1.363 175.893 174.700 -0.283 0.000 1.038 155 T CA 1.038 63.030 62.100 -0.180 0.000 1.144 155 T CB -0.364 68.422 68.868 -0.137 0.000 0.866 155 T HN 0.560 nan 8.240 nan 0.000 0.434 156 G N 1.678 110.266 108.800 -0.353 0.000 2.248 156 G HA2 -0.039 3.917 3.960 -0.005 0.000 0.252 156 G HA3 -0.039 3.917 3.960 -0.005 0.000 0.252 156 G C 0.145 174.812 174.900 -0.388 0.000 1.085 156 G CA 0.545 45.395 45.100 -0.418 0.000 0.845 156 G HN 1.420 nan 8.290 nan 0.000 0.494 157 T N -5.113 109.187 114.554 -0.424 0.000 2.762 157 T HA 0.540 4.887 4.350 -0.005 0.000 0.301 157 T C 0.467 174.848 174.700 -0.532 0.000 1.299 157 T CA -0.277 61.553 62.100 -0.449 0.000 1.005 157 T CB 0.887 69.651 68.868 -0.174 0.000 1.377 157 T HN 0.363 nan 8.240 nan 0.000 0.504 158 W N 0.475 121.781 121.300 0.010 0.000 3.180 158 W HA 0.184 4.842 4.660 -0.004 0.000 0.254 158 W C 1.269 177.814 176.519 0.043 0.000 1.318 158 W CA -0.135 57.259 57.345 0.082 0.000 1.608 158 W CB -0.379 29.127 29.460 0.076 0.000 1.124 158 W HN 0.717 nan 8.180 nan 0.000 0.694 159 D N 1.097 121.568 120.400 0.119 0.000 2.200 159 D HA -0.293 4.344 4.640 -0.005 0.000 0.192 159 D C 2.177 178.474 176.300 -0.005 0.000 1.008 159 D CA 2.175 56.207 54.000 0.053 0.000 0.872 159 D CB -0.864 39.931 40.800 -0.008 0.000 0.923 159 D HN 0.224 nan 8.370 nan 0.000 0.447 160 A N -0.545 122.208 122.820 -0.113 0.000 2.125 160 A HA -0.169 4.148 4.320 -0.005 0.000 0.219 160 A C 1.337 178.671 177.584 -0.418 0.000 1.156 160 A CA 0.956 52.811 52.037 -0.303 0.000 0.671 160 A CB -0.513 18.241 19.000 -0.409 0.000 0.794 160 A HN 0.268 nan 8.150 nan 0.000 0.459 161 Y N -0.652 119.692 120.300 0.075 0.000 2.467 161 Y HA 0.198 4.745 4.550 -0.005 0.000 0.250 161 Y C 1.793 177.711 175.900 0.029 0.000 1.155 161 Y CA -0.028 58.108 58.100 0.061 0.000 1.249 161 Y CB 0.348 38.894 38.460 0.144 0.000 1.146 161 Y HN 0.260 nan 8.280 nan 0.000 0.524 162 K N -0.115 120.369 120.400 0.141 0.000 2.361 162 K HA 0.062 4.378 4.320 -0.005 0.000 0.196 162 K C -0.191 176.430 176.600 0.036 0.000 1.039 162 K CA 0.639 56.977 56.287 0.086 0.000 1.001 162 K CB 0.175 32.728 32.500 0.089 0.000 0.795 162 K HN 0.052 nan 8.250 nan 0.000 0.495 163 N N 0.922 119.634 118.700 0.019 0.000 2.725 163 N HA 0.181 4.918 4.740 -0.005 0.000 0.248 163 N C -1.278 174.228 175.510 -0.006 0.000 1.402 163 N CA -0.147 52.905 53.050 0.002 0.000 0.766 163 N CB 0.728 39.212 38.487 -0.005 0.000 1.223 163 N HN -0.113 nan 8.380 nan 0.000 0.515 164 L N 0.000 121.224 121.223 0.001 0.000 2.949 164 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 164 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 164 L CB 0.000 42.068 42.059 0.015 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502