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 3is7_1_K DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 3 G C 0.000 174.884 174.900 -0.026 0.000 0.946 3 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 4 D N 0.863 121.260 120.400 -0.005 0.000 2.434 4 D HA 0.102 4.750 4.640 0.014 0.000 0.252 4 D C 1.575 177.907 176.300 0.052 0.000 1.185 4 D CA -0.034 53.981 54.000 0.026 0.000 0.886 4 D CB 1.091 41.914 40.800 0.039 0.000 1.148 4 D HN 0.434 nan 8.370 nan 0.000 0.483 5 K N 3.461 123.882 120.400 0.036 0.000 2.113 5 K HA -0.237 4.092 4.320 0.014 0.000 0.208 5 K C 1.200 177.819 176.600 0.031 0.000 1.047 5 K CA 1.257 57.557 56.287 0.022 0.000 0.928 5 K CB 0.147 32.650 32.500 0.004 0.000 0.716 5 K HN 0.411 nan 8.250 nan 0.000 0.446 6 K N 0.086 120.522 120.400 0.061 0.000 2.228 6 K HA -0.032 4.296 4.320 0.014 0.000 0.202 6 K C 2.004 178.691 176.600 0.144 0.000 1.051 6 K CA 0.686 56.977 56.287 0.006 0.000 0.960 6 K CB 0.149 32.536 32.500 -0.188 0.000 0.743 6 K HN -0.029 nan 8.250 nan 0.000 0.458 7 V N 2.084 122.150 119.914 0.254 0.000 2.255 7 V HA -0.286 3.842 4.120 0.014 0.000 0.247 7 V C 2.170 178.357 176.094 0.155 0.000 1.051 7 V CA 1.759 64.204 62.300 0.243 0.000 1.018 7 V CB -0.356 31.554 31.823 0.145 0.000 0.641 7 V HN 0.270 nan 8.190 nan 0.000 0.445 8 I N -0.557 120.068 120.570 0.092 0.000 2.163 8 I HA -0.366 3.812 4.170 0.014 0.000 0.243 8 I C 2.680 178.820 176.117 0.038 0.000 1.085 8 I CA 1.793 63.127 61.300 0.056 0.000 1.347 8 I CB -0.448 37.568 38.000 0.027 0.000 1.044 8 I HN 0.383 nan 8.210 nan 0.000 0.408 9 Q N -0.309 119.496 119.800 0.009 0.000 2.061 9 Q HA -0.242 4.106 4.340 0.014 0.000 0.204 9 Q C 2.320 178.280 176.000 -0.068 0.000 0.984 9 Q CA 1.533 57.301 55.803 -0.057 0.000 0.846 9 Q CB -0.197 28.461 28.738 -0.134 0.000 0.902 9 Q HN 0.579 nan 8.270 nan 0.000 0.421 10 H N 0.133 119.186 119.070 -0.028 0.000 2.353 10 H HA -0.085 4.479 4.556 0.014 0.000 0.300 10 H C 2.180 177.511 175.328 0.006 0.000 1.090 10 H CA 1.272 57.312 56.048 -0.014 0.000 1.327 10 H CB -0.017 29.747 29.762 0.003 0.000 1.383 10 H HN 0.241 nan 8.280 nan 0.000 0.508 11 L N 0.457 121.764 121.223 0.140 0.000 2.083 11 L HA -0.172 4.176 4.340 0.014 0.000 0.209 11 L C 2.325 179.226 176.870 0.052 0.000 1.083 11 L CA 0.766 55.658 54.840 0.087 0.000 0.752 11 L CB -0.345 41.760 42.059 0.078 0.000 0.899 11 L HN 0.217 nan 8.230 nan 0.000 0.433 12 N N 0.324 119.043 118.700 0.031 0.000 2.244 12 N HA -0.177 4.571 4.740 0.014 0.000 0.183 12 N C 1.794 177.304 175.510 0.000 0.000 1.016 12 N CA 1.035 54.091 53.050 0.010 0.000 0.866 12 N CB 0.053 38.537 38.487 -0.005 0.000 0.980 12 N HN 0.340 nan 8.380 nan 0.000 0.430 13 K N 0.880 121.276 120.400 -0.006 0.000 2.025 13 K HA -0.043 4.285 4.320 0.014 0.000 0.207 13 K C 1.841 178.449 176.600 0.014 0.000 1.049 13 K CA 0.816 57.096 56.287 -0.011 0.000 0.933 13 K CB 0.024 32.504 32.500 -0.034 0.000 0.714 13 K HN -0.071 nan 8.250 nan 0.000 0.438 14 I N 1.811 122.403 120.570 0.038 0.000 2.151 14 I HA -0.282 3.896 4.170 0.014 0.000 0.243 14 I C 2.413 178.548 176.117 0.031 0.000 1.080 14 I CA 1.021 62.345 61.300 0.040 0.000 1.339 14 I CB -1.437 36.592 38.000 0.049 0.000 1.039 14 I HN 0.307 nan 8.210 nan 0.000 0.409 15 L N 1.703 122.943 121.223 0.029 0.000 2.043 15 L HA -0.132 4.217 4.340 0.014 0.000 0.212 15 L C 2.428 179.302 176.870 0.007 0.000 1.075 15 L CA 2.373 57.226 54.840 0.022 0.000 0.752 15 L CB -1.359 40.711 42.059 0.019 0.000 0.891 15 L HN 0.249 nan 8.230 nan 0.000 0.432 16 G N -1.148 107.652 108.800 -0.000 0.000 2.408 16 G HA2 -0.280 3.689 3.960 0.014 0.000 0.217 16 G HA3 -0.280 3.689 3.960 0.014 0.000 0.217 16 G C 1.425 176.316 174.900 -0.015 0.000 1.150 16 G CA 0.767 45.859 45.100 -0.012 0.000 0.776 16 G HN 0.461 nan 8.290 nan 0.000 0.542 17 N N 0.826 119.525 118.700 -0.003 0.000 2.142 17 N HA -0.051 4.698 4.740 0.014 0.000 0.186 17 N C 2.153 177.654 175.510 -0.014 0.000 1.023 17 N CA 0.903 53.951 53.050 -0.004 0.000 0.852 17 N CB -0.239 38.258 38.487 0.017 0.000 0.998 17 N HN 0.293 nan 8.380 nan 0.000 0.424 18 E N 1.018 121.222 120.200 0.007 0.000 2.085 18 E HA -0.109 4.250 4.350 0.014 0.000 0.194 18 E C 2.179 178.756 176.600 -0.038 0.000 0.994 18 E CA 0.555 56.962 56.400 0.011 0.000 0.801 18 E CB -0.364 29.370 29.700 0.056 0.000 0.743 18 E HN 0.407 nan 8.360 nan 0.000 0.453 19 L N 0.434 121.634 121.223 -0.038 0.000 2.131 19 L HA -0.145 4.203 4.340 0.014 0.000 0.210 19 L C 2.525 179.343 176.870 -0.087 0.000 1.092 19 L CA 0.798 55.604 54.840 -0.057 0.000 0.759 19 L CB -0.427 41.606 42.059 -0.044 0.000 0.903 19 L HN 0.076 nan 8.230 nan 0.000 0.435 20 I N -0.111 120.404 120.570 -0.092 0.000 2.286 20 I HA -0.217 3.962 4.170 0.014 0.000 0.245 20 I C 2.811 178.801 176.117 -0.212 0.000 1.104 20 I CA 1.067 62.296 61.300 -0.118 0.000 1.397 20 I CB -0.458 37.489 38.000 -0.089 0.000 1.072 20 I HN 0.163 nan 8.210 nan 0.000 0.417 21 A N 1.099 123.754 122.820 -0.276 0.000 1.898 21 A HA -0.143 4.185 4.320 0.014 0.000 0.216 21 A C 2.307 179.518 177.584 -0.622 0.000 1.181 21 A CA 1.335 52.991 52.037 -0.635 0.000 0.620 21 A CB -0.783 17.897 19.000 -0.532 0.000 0.819 21 A HN 0.344 nan 8.150 nan 0.000 0.442 22 I N 0.271 120.685 120.570 -0.261 0.000 2.118 22 I HA -0.327 3.852 4.170 0.014 0.000 0.241 22 I C 2.125 178.207 176.117 -0.058 0.000 1.070 22 I CA 1.675 62.909 61.300 -0.110 0.000 1.327 22 I CB -0.487 37.467 38.000 -0.078 0.000 1.034 22 I HN 0.309 nan 8.210 nan 0.000 0.405 23 N N 0.301 118.942 118.700 -0.099 0.000 2.188 23 N HA -0.223 4.525 4.740 0.014 0.000 0.184 23 N C 1.716 177.190 175.510 -0.061 0.000 1.018 23 N CA 1.023 54.040 53.050 -0.054 0.000 0.858 23 N CB -0.401 38.040 38.487 -0.077 0.000 0.989 23 N HN 0.460 nan 8.380 nan 0.000 0.426 24 Q N -0.519 119.175 119.800 -0.177 0.000 2.046 24 Q HA -0.129 4.219 4.340 0.014 0.000 0.200 24 Q C 1.238 177.153 176.000 -0.141 0.000 0.975 24 Q CA 1.226 56.874 55.803 -0.258 0.000 0.836 24 Q CB -0.094 28.470 28.738 -0.290 0.000 0.896 24 Q HN 0.324 nan 8.270 nan 0.000 0.428 25 Y N -0.656 119.641 120.300 -0.005 0.000 2.242 25 Y HA -0.138 4.419 4.550 0.011 0.000 0.291 25 Y C 1.949 177.920 175.900 0.118 0.000 1.137 25 Y CA 0.461 58.632 58.100 0.118 0.000 1.181 25 Y CB -0.899 37.658 38.460 0.162 0.000 0.989 25 Y HN 0.213 nan 8.280 nan 0.000 0.527 26 F N -0.225 119.805 119.950 0.133 0.000 2.146 26 F HA -0.155 4.378 4.527 0.010 0.000 0.298 26 F C 2.214 178.050 175.800 0.060 0.000 1.096 26 F CA 0.885 58.943 58.000 0.097 0.000 1.275 26 F CB -0.335 38.686 39.000 0.036 0.000 1.008 26 F HN 0.038 nan 8.300 nan 0.000 0.480 27 L N -0.259 121.065 121.223 0.169 0.000 2.056 27 L HA -0.174 4.174 4.340 0.014 0.000 0.207 27 L C 2.296 179.146 176.870 -0.033 0.000 1.078 27 L CA 1.984 56.848 54.840 0.040 0.000 0.749 27 L CB -1.143 40.905 42.059 -0.019 0.000 0.901 27 L HN 0.205 nan 8.230 nan 0.000 0.433 28 H N -1.654 117.353 119.070 -0.106 0.000 2.319 28 H HA -0.176 4.384 4.556 0.007 0.000 0.299 28 H C 2.439 177.610 175.328 -0.263 0.000 1.092 28 H CA 1.260 57.112 56.048 -0.326 0.000 1.302 28 H CB 0.029 29.655 29.762 -0.226 0.000 1.373 28 H HN 0.494 nan 8.280 nan 0.000 0.497 29 S N 0.532 116.320 115.700 0.147 0.000 2.359 29 S HA -0.211 4.267 4.470 0.014 0.000 0.223 29 S C 2.168 176.756 174.600 -0.019 0.000 1.039 29 S CA 1.438 59.734 58.200 0.161 0.000 1.042 29 S CB 0.000 63.193 63.200 -0.011 0.000 0.915 29 S HN 0.220 nan 8.310 nan 0.000 0.439 30 R N 0.492 120.894 120.500 -0.164 0.000 2.148 30 R HA 0.257 4.605 4.340 0.014 0.000 0.227 30 R C 2.338 178.504 176.300 -0.224 0.000 1.103 30 R CA 1.275 57.275 56.100 -0.166 0.000 0.983 30 R CB -0.652 29.568 30.300 -0.133 0.000 0.874 30 R HN 0.533 nan 8.270 nan 0.000 0.451 31 M N -1.643 117.746 119.600 -0.350 0.000 2.132 31 M HA -0.177 4.311 4.480 0.014 0.000 0.263 31 M C 1.415 177.229 176.300 -0.809 0.000 1.065 31 M CA 1.371 56.230 55.300 -0.735 0.000 1.122 31 M CB -0.255 31.795 32.600 -0.916 0.000 1.365 31 M HN 0.167 nan 8.290 nan 0.000 0.411 32 W N 1.201 122.278 121.300 -0.371 0.000 2.358 32 W HA -0.114 4.558 4.660 0.020 0.000 0.303 32 W C 2.042 178.535 176.519 -0.044 0.000 1.208 32 W CA 1.237 58.525 57.345 -0.096 0.000 1.274 32 W CB -1.447 28.034 29.460 0.035 0.000 1.138 32 W HN 0.425 nan 8.180 nan 0.000 0.515 33 N N 0.328 119.106 118.700 0.129 0.000 2.069 33 N HA -0.238 4.510 4.740 0.014 0.000 0.191 33 N C 1.314 176.843 175.510 0.031 0.000 1.031 33 N CA 1.801 54.886 53.050 0.058 0.000 0.852 33 N CB -0.588 37.890 38.487 -0.015 0.000 1.018 33 N HN 0.009 nan 8.380 nan 0.000 0.423 34 D N 0.027 120.384 120.400 -0.071 0.000 2.221 34 D HA -0.173 4.475 4.640 0.014 0.000 0.204 34 D C 1.015 177.367 176.300 0.086 0.000 0.982 34 D CA 0.932 54.895 54.000 -0.062 0.000 0.857 34 D CB -0.005 40.680 40.800 -0.191 0.000 0.934 34 D HN 0.338 nan 8.370 nan 0.000 0.475 35 W N 0.061 121.416 121.300 0.093 0.000 3.256 35 W HA 0.415 5.079 4.660 0.008 0.000 0.269 35 W C 1.677 178.248 176.519 0.087 0.000 1.310 35 W CA 0.744 58.146 57.345 0.094 0.000 1.673 35 W CB -0.463 29.076 29.460 0.133 0.000 1.115 35 W HN 0.217 nan 8.180 nan 0.000 0.686 36 G N 0.879 109.840 108.800 0.268 0.000 2.148 36 G HA2 -0.306 3.662 3.960 0.014 0.000 0.254 36 G HA3 -0.306 3.662 3.960 0.014 0.000 0.254 36 G C 0.109 175.101 174.900 0.154 0.000 0.981 36 G CA -0.139 45.066 45.100 0.175 0.000 0.670 36 G HN 0.200 nan 8.290 nan 0.000 0.528 37 L N 0.363 121.722 121.223 0.228 0.000 2.512 37 L HA 0.326 4.675 4.340 0.014 0.000 0.247 37 L C 1.768 178.696 176.870 0.098 0.000 1.204 37 L CA -0.437 54.491 54.840 0.148 0.000 1.153 37 L CB 0.412 42.598 42.059 0.211 0.000 1.415 37 L HN 0.111 nan 8.230 nan 0.000 0.406 38 K N 0.590 121.033 120.400 0.071 0.000 2.217 38 K HA -0.093 4.235 4.320 0.014 0.000 0.202 38 K C 2.005 178.636 176.600 0.051 0.000 1.051 38 K CA 0.701 57.027 56.287 0.065 0.000 0.952 38 K CB 0.163 32.703 32.500 0.066 0.000 0.736 38 K HN 0.360 nan 8.250 nan 0.000 0.453 39 R N 1.171 121.694 120.500 0.040 0.000 2.092 39 R HA -0.047 4.301 4.340 0.014 0.000 0.231 39 R C 2.103 178.451 176.300 0.079 0.000 1.119 39 R CA 0.940 57.078 56.100 0.064 0.000 0.970 39 R CB -0.096 30.215 30.300 0.018 0.000 0.864 39 R HN 0.096 nan 8.270 nan 0.000 0.440 40 L N -0.615 120.570 121.223 -0.063 0.000 2.093 40 L HA -0.020 4.328 4.340 0.014 0.000 0.208 40 L C 2.494 179.307 176.870 -0.096 0.000 1.085 40 L CA 1.244 55.867 54.840 -0.362 0.000 0.755 40 L CB -0.613 40.712 42.059 -1.224 0.000 0.904 40 L HN 0.434 nan 8.230 nan 0.000 0.435 41 G N -0.317 108.527 108.800 0.074 0.000 2.446 41 G HA2 -0.305 3.664 3.960 0.014 0.000 0.217 41 G HA3 -0.305 3.664 3.960 0.014 0.000 0.217 41 G C 1.734 176.700 174.900 0.110 0.000 1.168 41 G CA 0.922 46.135 45.100 0.188 0.000 0.771 41 G HN 0.474 nan 8.290 nan 0.000 0.551 42 A N 0.179 123.045 122.820 0.077 0.000 1.873 42 A HA -0.048 4.280 4.320 0.014 0.000 0.215 42 A C 2.091 179.765 177.584 0.149 0.000 1.186 42 A CA 1.999 54.076 52.037 0.067 0.000 0.616 42 A CB -0.853 18.211 19.000 0.106 0.000 0.823 42 A HN 0.545 nan 8.150 nan 0.000 0.442 43 H N -0.578 118.551 119.070 0.098 0.000 2.352 43 H HA -0.162 4.402 4.556 0.012 0.000 0.299 43 H C 2.035 177.362 175.328 -0.000 0.000 1.097 43 H CA 2.134 58.212 56.048 0.049 0.000 1.311 43 H CB 0.024 29.750 29.762 -0.061 0.000 1.377 43 H HN 0.531 nan 8.280 nan 0.000 0.504 44 E N -0.695 119.618 120.200 0.188 0.000 2.208 44 E HA -0.171 4.187 4.350 0.014 0.000 0.193 44 E C 1.927 178.580 176.600 0.088 0.000 0.988 44 E CA 0.902 57.423 56.400 0.201 0.000 0.828 44 E CB -0.481 29.512 29.700 0.487 0.000 0.763 44 E HN 0.645 nan 8.360 nan 0.000 0.478 45 Y N 0.261 120.488 120.300 -0.122 0.000 2.128 45 Y HA -0.275 4.283 4.550 0.013 0.000 0.284 45 Y C 1.857 177.602 175.900 -0.258 0.000 1.154 45 Y CA 2.583 60.528 58.100 -0.258 0.000 1.149 45 Y CB -0.498 37.721 38.460 -0.402 0.000 0.976 45 Y HN 0.242 nan 8.280 nan 0.000 0.505 46 H N -0.300 118.693 119.070 -0.128 0.000 2.389 46 H HA -0.121 4.443 4.556 0.014 0.000 0.299 46 H C 2.097 177.237 175.328 -0.313 0.000 1.081 46 H CA 1.372 57.254 56.048 -0.278 0.000 1.345 46 H CB 0.078 29.679 29.762 -0.268 0.000 1.393 46 H HN 0.358 nan 8.280 nan 0.000 0.520 47 E N 0.188 120.243 120.200 -0.241 0.000 2.085 47 E HA -0.188 4.171 4.350 0.014 0.000 0.194 47 E C 2.391 178.999 176.600 0.012 0.000 0.994 47 E CA 1.036 57.283 56.400 -0.255 0.000 0.801 47 E CB -0.375 29.012 29.700 -0.521 0.000 0.743 47 E HN 0.298 nan 8.360 nan 0.000 0.453 48 S N 0.459 116.205 115.700 0.077 0.000 2.356 48 S HA -0.121 4.357 4.470 0.014 0.000 0.223 48 S C 2.003 176.587 174.600 -0.027 0.000 1.032 48 S CA 0.689 58.981 58.200 0.154 0.000 1.005 48 S CB -0.054 63.275 63.200 0.215 0.000 0.867 48 S HN 0.082 nan 8.310 nan 0.000 0.449 49 I N 2.266 122.716 120.570 -0.199 0.000 2.208 49 I HA -0.150 4.029 4.170 0.014 0.000 0.245 49 I C 2.002 178.018 176.117 -0.168 0.000 1.097 49 I CA 1.516 62.682 61.300 -0.223 0.000 1.363 49 I CB -1.667 36.146 38.000 -0.312 0.000 1.051 49 I HN 0.301 nan 8.210 nan 0.000 0.413 50 D N 0.673 120.969 120.400 -0.174 0.000 2.149 50 D HA -0.166 4.482 4.640 0.014 0.000 0.198 50 D C 2.146 178.226 176.300 -0.367 0.000 0.990 50 D CA 0.937 54.778 54.000 -0.266 0.000 0.839 50 D CB -0.097 40.573 40.800 -0.217 0.000 0.948 50 D HN 0.335 nan 8.370 nan 0.000 0.460 51 E N -0.119 120.010 120.200 -0.117 0.000 2.152 51 E HA -0.053 4.305 4.350 0.014 0.000 0.192 51 E C 2.205 178.776 176.600 -0.049 0.000 0.983 51 E CA 0.310 56.707 56.400 -0.005 0.000 0.818 51 E CB -0.193 29.556 29.700 0.082 0.000 0.758 51 E HN 0.426 nan 8.360 nan 0.000 0.467 52 M N 0.579 120.130 119.600 -0.080 0.000 2.108 52 M HA -0.189 4.300 4.480 0.014 0.000 0.261 52 M C 2.132 178.389 176.300 -0.070 0.000 1.066 52 M CA 1.574 56.832 55.300 -0.070 0.000 1.107 52 M CB -0.272 32.279 32.600 -0.082 0.000 1.356 52 M HN -0.035 nan 8.290 nan 0.000 0.406 53 K N -0.825 119.496 120.400 -0.133 0.000 2.097 53 K HA -0.129 4.199 4.320 0.014 0.000 0.205 53 K C 1.645 178.228 176.600 -0.028 0.000 1.050 53 K CA 1.291 57.514 56.287 -0.107 0.000 0.938 53 K CB -0.344 32.062 32.500 -0.157 0.000 0.718 53 K HN 0.547 nan 8.250 nan 0.000 0.442 54 H N 0.195 119.270 119.070 0.009 0.000 2.353 54 H HA -0.070 4.494 4.556 0.012 0.000 0.300 54 H C 2.201 177.537 175.328 0.013 0.000 1.090 54 H CA 0.794 56.852 56.048 0.017 0.000 1.327 54 H CB 0.050 29.830 29.762 0.030 0.000 1.383 54 H HN 0.265 nan 8.280 nan 0.000 0.508 55 A N 0.940 123.832 122.820 0.119 0.000 1.902 55 A HA -0.238 4.090 4.320 0.014 0.000 0.217 55 A C 2.013 179.622 177.584 0.043 0.000 1.181 55 A CA 1.860 53.935 52.037 0.063 0.000 0.623 55 A CB -0.455 18.562 19.000 0.028 0.000 0.818 55 A HN 0.403 nan 8.150 nan 0.000 0.443 56 D N -0.229 120.189 120.400 0.030 0.000 2.116 56 D HA -0.186 4.462 4.640 0.014 0.000 0.193 56 D C 1.889 178.211 176.300 0.036 0.000 0.998 56 D CA 1.565 55.578 54.000 0.022 0.000 0.836 56 D CB -0.065 40.739 40.800 0.007 0.000 0.951 56 D HN 0.234 nan 8.370 nan 0.000 0.449 57 K N -0.134 120.298 120.400 0.054 0.000 2.057 57 K HA -0.067 4.261 4.320 0.014 0.000 0.207 57 K C 2.448 179.081 176.600 0.054 0.000 1.049 57 K CA 0.421 56.740 56.287 0.054 0.000 0.931 57 K CB -0.510 32.035 32.500 0.074 0.000 0.714 57 K HN 0.323 nan 8.250 nan 0.000 0.440 58 L N 0.589 121.849 121.223 0.061 0.000 2.046 58 L HA -0.161 4.187 4.340 0.014 0.000 0.208 58 L C 2.435 179.336 176.870 0.053 0.000 1.077 58 L CA 1.055 55.928 54.840 0.056 0.000 0.747 58 L CB -0.419 41.672 42.059 0.054 0.000 0.896 58 L HN 0.088 nan 8.230 nan 0.000 0.432 59 I N -0.346 120.251 120.570 0.044 0.000 2.226 59 I HA -0.276 3.902 4.170 0.014 0.000 0.245 59 I C 2.418 178.565 176.117 0.049 0.000 1.100 59 I CA 1.354 62.678 61.300 0.039 0.000 1.374 59 I CB -0.299 37.717 38.000 0.026 0.000 1.057 59 I HN 0.299 nan 8.210 nan 0.000 0.413 60 E N 0.316 120.544 120.200 0.048 0.000 2.110 60 E HA -0.264 4.094 4.350 0.014 0.000 0.193 60 E C 2.211 178.867 176.600 0.093 0.000 0.988 60 E CA 0.954 57.388 56.400 0.056 0.000 0.804 60 E CB -0.090 29.628 29.700 0.029 0.000 0.745 60 E HN 0.234 nan 8.360 nan 0.000 0.458 61 R N 1.220 121.775 120.500 0.090 0.000 2.066 61 R HA -0.070 4.278 4.340 0.014 0.000 0.232 61 R C 2.045 178.446 176.300 0.169 0.000 1.131 61 R CA 1.160 57.344 56.100 0.140 0.000 0.955 61 R CB -0.449 29.913 30.300 0.103 0.000 0.851 61 R HN 0.136 nan 8.270 nan 0.000 0.432 62 I N 0.123 120.757 120.570 0.106 0.000 2.163 62 I HA -0.283 3.896 4.170 0.014 0.000 0.243 62 I C 1.690 177.851 176.117 0.073 0.000 1.085 62 I CA 0.788 62.135 61.300 0.078 0.000 1.347 62 I CB -0.322 37.709 38.000 0.052 0.000 1.044 62 I HN 0.165 nan 8.210 nan 0.000 0.408 63 L N -0.040 121.232 121.223 0.083 0.000 2.042 63 L HA -0.240 4.108 4.340 0.014 0.000 0.210 63 L C 2.405 179.340 176.870 0.108 0.000 1.076 63 L CA 1.901 56.787 54.840 0.076 0.000 0.749 63 L CB -1.448 40.656 42.059 0.075 0.000 0.893 63 L HN 0.243 nan 8.230 nan 0.000 0.432 64 F N 0.324 120.281 119.950 0.011 0.000 2.134 64 F HA -0.190 4.345 4.527 0.013 0.000 0.299 64 F C 2.070 177.876 175.800 0.011 0.000 1.097 64 F CA 1.375 59.381 58.000 0.011 0.000 1.264 64 F CB -0.358 38.650 39.000 0.013 0.000 1.001 64 F HN -0.010 nan 8.300 nan 0.000 0.479 65 L N 0.371 121.514 121.223 -0.133 0.000 2.675 65 L HA -0.040 4.308 4.340 0.014 0.000 0.238 65 L C 0.716 177.498 176.870 -0.148 0.000 1.155 65 L CA 0.824 55.530 54.840 -0.222 0.000 0.881 65 L CB -0.776 41.258 42.059 -0.042 0.000 1.008 65 L HN 0.223 nan 8.230 nan 0.000 0.443 66 E N -0.790 119.344 120.200 -0.110 0.000 3.628 66 E HA -0.164 4.194 4.350 0.014 0.000 0.309 66 E C 0.691 177.270 176.600 -0.035 0.000 0.839 66 E CA 0.777 57.135 56.400 -0.070 0.000 1.123 66 E CB -1.240 28.406 29.700 -0.090 0.000 1.568 66 E HN 0.593 nan 8.360 nan 0.000 0.440 67 G N -0.611 108.179 108.800 -0.017 0.000 2.537 67 G HA2 0.630 4.598 3.960 0.014 0.000 0.297 67 G HA3 0.630 4.598 3.960 0.014 0.000 0.297 67 G C -0.495 174.406 174.900 0.001 0.000 1.310 67 G CA -0.737 44.359 45.100 -0.006 0.000 1.027 67 G HN 0.068 nan 8.290 nan 0.000 0.505 68 L N 1.244 122.468 121.223 0.000 0.000 2.318 68 L HA 0.301 4.650 4.340 0.014 0.000 0.277 68 L C -2.273 174.599 176.870 0.003 0.000 1.008 68 L CA -1.642 53.198 54.840 0.000 0.000 0.846 68 L CB 2.213 44.269 42.059 -0.005 0.000 1.220 68 L HN 0.254 nan 8.230 nan 0.000 0.423 69 P HA -0.001 nan 4.420 nan 0.000 0.267 69 P C -0.679 176.621 177.300 -0.000 0.000 1.205 69 P CA -0.081 63.023 63.100 0.008 0.000 0.765 69 P CB 0.430 32.137 31.700 0.012 0.000 0.828 70 N N 3.381 122.079 118.700 -0.003 0.000 2.500 70 N HA 0.120 4.868 4.740 0.014 0.000 0.236 70 N C -0.166 175.338 175.510 -0.011 0.000 1.022 70 N CA -0.120 52.924 53.050 -0.010 0.000 0.935 70 N CB -0.050 38.429 38.487 -0.013 0.000 1.147 70 N HN 0.144 nan 8.380 nan 0.000 0.512 71 L N 2.662 123.877 121.223 -0.013 0.000 2.667 71 L HA 0.250 4.599 4.340 0.014 0.000 0.232 71 L C 1.877 178.733 176.870 -0.022 0.000 1.138 71 L CA 0.239 55.068 54.840 -0.018 0.000 0.921 71 L CB 0.143 42.191 42.059 -0.019 0.000 1.180 71 L HN 0.502 nan 8.230 nan 0.000 0.487 72 Q N -0.159 119.629 119.800 -0.020 0.000 2.250 72 Q HA 0.044 4.393 4.340 0.014 0.000 0.200 72 Q C 0.073 176.059 176.000 -0.024 0.000 0.941 72 Q CA 0.951 56.742 55.803 -0.022 0.000 0.872 72 Q CB 0.433 29.159 28.738 -0.019 0.000 0.965 72 Q HN 0.282 nan 8.270 nan 0.000 0.480 73 D N 0.844 121.230 120.400 -0.023 0.000 2.313 73 D HA 0.216 4.865 4.640 0.014 0.000 0.239 73 D C -1.061 175.223 176.300 -0.027 0.000 1.142 73 D CA -0.236 53.749 54.000 -0.024 0.000 0.847 73 D CB 1.273 42.059 40.800 -0.024 0.000 1.082 73 D HN 0.114 nan 8.370 nan 0.000 0.480 74 L N 2.936 124.142 121.223 -0.029 0.000 2.319 74 L HA 0.480 4.828 4.340 0.014 0.000 0.281 74 L C 0.443 177.294 176.870 -0.032 0.000 1.005 74 L CA -0.298 54.522 54.840 -0.034 0.000 0.828 74 L CB 1.542 43.578 42.059 -0.038 0.000 1.227 74 L HN 0.352 nan 8.230 nan 0.000 0.415 75 G N 2.780 111.560 108.800 -0.032 0.000 2.525 75 G HA2 0.169 4.138 3.960 0.014 0.000 0.276 75 G HA3 0.169 4.138 3.960 0.014 0.000 0.276 75 G C -0.721 174.161 174.900 -0.031 0.000 1.388 75 G CA -0.602 44.480 45.100 -0.028 0.000 1.050 75 G HN 0.684 nan 8.290 nan 0.000 0.520 76 K N -0.302 120.083 120.400 -0.024 0.000 2.349 76 K HA 0.271 4.599 4.320 0.014 0.000 0.289 76 K C -0.420 176.163 176.600 -0.028 0.000 1.064 76 K CA -0.381 55.893 56.287 -0.021 0.000 0.947 76 K CB 0.230 32.723 32.500 -0.012 0.000 1.007 76 K HN 0.045 nan 8.250 nan 0.000 0.478 77 L N 5.645 126.846 121.223 -0.037 0.000 2.410 77 L HA 0.194 4.542 4.340 0.014 0.000 0.273 77 L C -0.089 176.765 176.870 -0.028 0.000 1.144 77 L CA 0.345 55.153 54.840 -0.053 0.000 0.863 77 L CB 0.362 42.380 42.059 -0.069 0.000 1.140 77 L HN 0.598 nan 8.230 nan 0.000 0.463 78 L N 5.490 126.704 121.223 -0.014 0.000 2.358 78 L HA 0.301 4.649 4.340 0.014 0.000 0.274 78 L C -0.418 176.492 176.870 0.066 0.000 1.136 78 L CA -0.405 54.457 54.840 0.037 0.000 0.970 78 L CB -0.000 42.101 42.059 0.071 0.000 1.314 78 L HN 0.357 nan 8.230 nan 0.000 0.427 79 I N 2.255 122.861 120.570 0.061 0.000 2.325 79 I HA 0.319 4.498 4.170 0.014 0.000 0.291 79 I C 1.070 177.301 176.117 0.189 0.000 1.019 79 I CA -0.068 61.317 61.300 0.142 0.000 1.302 79 I CB 0.967 38.994 38.000 0.045 0.000 1.401 79 I HN 0.380 nan 8.210 nan 0.000 0.485 80 G N 4.952 113.914 108.800 0.270 0.000 2.557 80 G HA2 0.404 4.373 3.960 0.014 0.000 0.292 80 G HA3 0.404 4.373 3.960 0.014 0.000 0.292 80 G C 0.401 175.355 174.900 0.089 0.000 1.237 80 G CA -0.273 44.889 45.100 0.103 0.000 0.978 80 G HN 0.701 nan 8.290 nan 0.000 0.498 81 E N -0.988 119.265 120.200 0.088 0.000 2.490 81 E HA 0.096 4.455 4.350 0.014 0.000 0.209 81 E C -0.054 176.655 176.600 0.182 0.000 0.971 81 E CA 0.088 56.571 56.400 0.137 0.000 0.988 81 E CB 0.466 30.217 29.700 0.084 0.000 1.029 81 E HN 0.618 nan 8.360 nan 0.000 0.496 82 N N -1.458 117.311 118.700 0.115 0.000 2.972 82 N HA 0.136 4.884 4.740 0.014 0.000 0.262 82 N C 0.298 175.894 175.510 0.142 0.000 1.478 82 N CA -0.567 52.518 53.050 0.059 0.000 0.841 82 N CB 0.656 39.110 38.487 -0.055 0.000 1.512 82 N HN -0.367 nan 8.380 nan 0.000 0.548 83 T N -0.498 114.194 114.554 0.230 0.000 2.684 83 T HA -0.223 4.135 4.350 0.014 0.000 0.267 83 T C 1.456 176.301 174.700 0.241 0.000 1.036 83 T CA 2.002 64.371 62.100 0.447 0.000 1.148 83 T CB -0.426 68.743 68.868 0.502 0.000 0.863 83 T HN 0.633 nan 8.240 nan 0.000 0.436 84 Q N 0.616 120.477 119.800 0.101 0.000 2.096 84 Q HA -0.140 4.208 4.340 0.014 0.000 0.204 84 Q C 2.188 178.207 176.000 0.032 0.000 0.982 84 Q CA 1.562 57.380 55.803 0.025 0.000 0.850 84 Q CB -0.022 28.704 28.738 -0.019 0.000 0.901 84 Q HN 0.593 nan 8.270 nan 0.000 0.422 85 E N -0.442 119.779 120.200 0.036 0.000 2.107 85 E HA -0.167 4.191 4.350 0.014 0.000 0.191 85 E C 2.015 178.632 176.600 0.028 0.000 0.982 85 E CA 1.168 57.587 56.400 0.032 0.000 0.809 85 E CB -0.043 29.677 29.700 0.034 0.000 0.756 85 E HN 0.458 nan 8.360 nan 0.000 0.459 86 M N 0.466 120.044 119.600 -0.036 0.000 2.086 86 M HA -0.188 4.301 4.480 0.014 0.000 0.261 86 M C 2.300 178.597 176.300 -0.006 0.000 1.067 86 M CA 1.445 56.582 55.300 -0.272 0.000 1.116 86 M CB -0.253 31.912 32.600 -0.725 0.000 1.348 86 M HN 0.103 nan 8.290 nan 0.000 0.407 87 L N -0.491 120.814 121.223 0.137 0.000 2.046 87 L HA -0.243 4.105 4.340 0.014 0.000 0.208 87 L C 2.672 179.596 176.870 0.090 0.000 1.077 87 L CA 1.246 56.181 54.840 0.159 0.000 0.747 87 L CB -0.617 41.493 42.059 0.084 0.000 0.896 87 L HN 0.315 nan 8.230 nan 0.000 0.432 88 Q N -0.515 119.320 119.800 0.058 0.000 2.124 88 Q HA -0.189 4.159 4.340 0.014 0.000 0.202 88 Q C 2.340 178.390 176.000 0.084 0.000 0.977 88 Q CA 1.988 57.819 55.803 0.046 0.000 0.850 88 Q CB -0.480 28.274 28.738 0.026 0.000 0.901 88 Q HN 0.480 nan 8.270 nan 0.000 0.429 89 C N 0.752 120.126 119.300 0.123 0.000 2.413 89 C HA -0.145 4.323 4.460 0.014 0.000 0.276 89 C C 2.073 177.197 174.990 0.224 0.000 1.236 89 C CA 1.035 60.157 59.018 0.173 0.000 1.735 89 C CB -0.994 26.893 27.740 0.246 0.000 2.031 89 C HN 0.602 nan 8.230 nan 0.000 0.474 90 D N 0.453 121.034 120.400 0.301 0.000 2.149 90 D HA -0.117 4.531 4.640 0.014 0.000 0.198 90 D C 1.849 178.243 176.300 0.156 0.000 0.990 90 D CA 0.879 55.085 54.000 0.344 0.000 0.839 90 D CB -0.570 40.410 40.800 0.300 0.000 0.948 90 D HN 0.335 nan 8.370 nan 0.000 0.460 91 L N 1.168 122.434 121.223 0.073 0.000 2.027 91 L HA -0.097 4.251 4.340 0.014 0.000 0.206 91 L C 1.513 178.412 176.870 0.048 0.000 1.074 91 L CA 1.618 56.468 54.840 0.018 0.000 0.745 91 L CB -0.781 41.276 42.059 -0.005 0.000 0.898 91 L HN -0.113 nan 8.230 nan 0.000 0.433 92 N N -0.179 118.558 118.700 0.063 0.000 2.094 92 N HA -0.236 4.513 4.740 0.014 0.000 0.191 92 N C 1.819 177.372 175.510 0.071 0.000 1.023 92 N CA 1.787 54.873 53.050 0.059 0.000 0.857 92 N CB -0.604 37.918 38.487 0.059 0.000 1.013 92 N HN 0.345 nan 8.380 nan 0.000 0.426 93 L N 1.646 122.931 121.223 0.103 0.000 2.093 93 L HA -0.052 4.296 4.340 0.014 0.000 0.208 93 L C 1.927 178.863 176.870 0.109 0.000 1.085 93 L CA 1.633 56.535 54.840 0.104 0.000 0.755 93 L CB -0.336 41.804 42.059 0.136 0.000 0.904 93 L HN 0.030 nan 8.230 nan 0.000 0.435 94 E N -0.370 119.905 120.200 0.125 0.000 2.152 94 E HA -0.149 4.209 4.350 0.014 0.000 0.192 94 E C 2.297 178.943 176.600 0.077 0.000 0.983 94 E CA 1.149 57.619 56.400 0.117 0.000 0.818 94 E CB -0.262 29.486 29.700 0.081 0.000 0.758 94 E HN 0.517 nan 8.360 nan 0.000 0.467 95 L N 0.789 122.046 121.223 0.057 0.000 2.046 95 L HA -0.194 4.154 4.340 0.014 0.000 0.208 95 L C 2.548 179.444 176.870 0.044 0.000 1.077 95 L CA 1.110 55.976 54.840 0.044 0.000 0.747 95 L CB -0.410 41.669 42.059 0.034 0.000 0.896 95 L HN 0.034 nan 8.230 nan 0.000 0.432 96 K N 0.755 121.182 120.400 0.046 0.000 2.026 96 K HA -0.133 4.196 4.320 0.014 0.000 0.208 96 K C 2.050 178.677 176.600 0.045 0.000 1.048 96 K CA 1.696 58.008 56.287 0.041 0.000 0.929 96 K CB -0.503 32.019 32.500 0.036 0.000 0.713 96 K HN 0.211 nan 8.250 nan 0.000 0.439 97 A N -0.593 122.261 122.820 0.057 0.000 1.940 97 A HA -0.179 4.150 4.320 0.014 0.000 0.219 97 A C 2.400 180.017 177.584 0.055 0.000 1.176 97 A CA 2.429 54.502 52.037 0.059 0.000 0.631 97 A CB -1.199 17.851 19.000 0.083 0.000 0.814 97 A HN 0.474 nan 8.150 nan 0.000 0.446 98 T N -1.521 113.067 114.554 0.056 0.000 2.942 98 T HA -0.030 4.328 4.350 0.014 0.000 0.265 98 T C 1.995 176.720 174.700 0.042 0.000 1.062 98 T CA 1.474 63.603 62.100 0.049 0.000 1.139 98 T CB -0.185 68.714 68.868 0.053 0.000 0.883 98 T HN 0.511 nan 8.240 nan 0.000 0.468 99 K N 0.452 120.877 120.400 0.041 0.000 2.026 99 K HA -0.113 4.216 4.320 0.014 0.000 0.208 99 K C 1.864 178.492 176.600 0.047 0.000 1.048 99 K CA 1.630 57.941 56.287 0.039 0.000 0.929 99 K CB -0.097 32.424 32.500 0.035 0.000 0.713 99 K HN 0.226 nan 8.250 nan 0.000 0.439 100 D N 0.679 121.110 120.400 0.051 0.000 2.182 100 D HA -0.167 4.482 4.640 0.014 0.000 0.201 100 D C 1.708 178.056 176.300 0.079 0.000 0.986 100 D CA 0.788 54.829 54.000 0.068 0.000 0.847 100 D CB 0.034 40.868 40.800 0.056 0.000 0.942 100 D HN 0.078 nan 8.370 nan 0.000 0.467 101 L N 0.600 121.856 121.223 0.054 0.000 2.095 101 L HA 0.015 4.363 4.340 0.014 0.000 0.204 101 L C 2.274 179.160 176.870 0.027 0.000 1.080 101 L CA 1.274 56.138 54.840 0.039 0.000 0.759 101 L CB -0.580 41.494 42.059 0.025 0.000 0.914 101 L HN -0.029 nan 8.230 nan 0.000 0.439 102 R N -0.473 120.045 120.500 0.029 0.000 2.081 102 R HA -0.162 4.186 4.340 0.014 0.000 0.235 102 R C 2.034 178.343 176.300 0.015 0.000 1.131 102 R CA 1.304 57.416 56.100 0.021 0.000 0.960 102 R CB -0.318 29.998 30.300 0.026 0.000 0.856 102 R HN 0.418 nan 8.270 nan 0.000 0.436 103 E N 0.916 121.138 120.200 0.036 0.000 2.051 103 E HA -0.185 4.173 4.350 0.014 0.000 0.192 103 E C 2.133 178.684 176.600 -0.082 0.000 0.991 103 E CA 1.336 57.760 56.400 0.041 0.000 0.799 103 E CB -0.135 29.642 29.700 0.130 0.000 0.748 103 E HN 0.391 nan 8.360 nan 0.000 0.449 104 A N 0.963 123.731 122.820 -0.087 0.000 1.933 104 A HA -0.190 4.138 4.320 0.014 0.000 0.218 104 A C 2.168 179.639 177.584 -0.189 0.000 1.175 104 A CA 1.149 53.004 52.037 -0.303 0.000 0.628 104 A CB -0.610 18.370 19.000 -0.034 0.000 0.814 104 A HN 0.176 nan 8.150 nan 0.000 0.444 105 I N -0.824 119.700 120.570 -0.076 0.000 2.226 105 I HA -0.205 3.973 4.170 0.014 0.000 0.245 105 I C 2.377 178.466 176.117 -0.047 0.000 1.100 105 I CA 0.994 62.269 61.300 -0.041 0.000 1.374 105 I CB -0.379 37.617 38.000 -0.006 0.000 1.057 105 I HN 0.166 nan 8.210 nan 0.000 0.413 106 V N 0.617 120.504 119.914 -0.044 0.000 2.287 106 V HA -0.358 3.770 4.120 0.014 0.000 0.248 106 V C 2.535 178.599 176.094 -0.050 0.000 1.053 106 V CA 2.428 64.712 62.300 -0.027 0.000 1.027 106 V CB -0.719 31.102 31.823 -0.004 0.000 0.646 106 V HN 0.483 nan 8.190 nan 0.000 0.447 107 H N -0.898 118.050 119.070 -0.204 0.000 2.321 107 H HA -0.179 4.385 4.556 0.015 0.000 0.300 107 H C 2.307 177.531 175.328 -0.174 0.000 1.087 107 H CA 2.334 58.255 56.048 -0.212 0.000 1.319 107 H CB -0.633 28.909 29.762 -0.366 0.000 1.379 107 H HN 0.468 nan 8.280 nan 0.000 0.501 108 C N 0.565 119.730 119.300 -0.225 0.000 2.385 108 C HA -0.182 4.287 4.460 0.014 0.000 0.275 108 C C 2.678 177.505 174.990 -0.273 0.000 1.207 108 C CA 1.632 60.511 59.018 -0.230 0.000 1.760 108 C CB -0.845 26.831 27.740 -0.105 0.000 2.051 108 C HN 0.691 nan 8.230 nan 0.000 0.467 109 E N 0.674 120.784 120.200 -0.150 0.000 2.085 109 E HA -0.243 4.116 4.350 0.014 0.000 0.194 109 E C 2.200 178.732 176.600 -0.112 0.000 0.994 109 E CA 1.734 58.104 56.400 -0.050 0.000 0.801 109 E CB -0.514 29.212 29.700 0.043 0.000 0.743 109 E HN 0.756 nan 8.360 nan 0.000 0.453 110 Q N -0.164 119.506 119.800 -0.217 0.000 2.123 110 Q HA -0.081 4.267 4.340 0.014 0.000 0.199 110 Q C 1.738 177.449 176.000 -0.482 0.000 0.966 110 Q CA 1.730 57.377 55.803 -0.261 0.000 0.845 110 Q CB 0.135 28.744 28.738 -0.215 0.000 0.907 110 Q HN 0.343 nan 8.270 nan 0.000 0.439 111 V N -3.060 116.514 119.914 -0.567 0.000 3.514 111 V HA 0.167 4.295 4.120 0.014 0.000 0.301 111 V C -0.304 175.478 176.094 -0.521 0.000 1.346 111 V CA 0.606 62.565 62.300 -0.568 0.000 1.156 111 V CB -1.188 30.368 31.823 -0.446 0.000 1.029 111 V HN 0.565 nan 8.190 nan 0.000 0.428 112 H N -0.946 117.823 119.070 -0.501 0.000 2.936 112 H HA -0.163 4.401 4.556 0.014 0.000 0.276 112 H C 0.238 174.982 175.328 -0.973 0.000 1.216 112 H CA 0.688 56.171 56.048 -0.941 0.000 1.132 112 H CB -1.220 28.305 29.762 -0.396 0.000 1.303 112 H HN 0.634 nan 8.280 nan 0.000 0.370 113 D N 0.246 120.328 120.400 -0.530 0.000 2.558 113 D HA 0.032 4.681 4.640 0.014 0.000 0.221 113 D C 0.575 176.753 176.300 -0.203 0.000 1.143 113 D CA -0.105 53.734 54.000 -0.269 0.000 1.010 113 D CB -0.211 40.506 40.800 -0.138 0.000 1.068 113 D HN 0.355 nan 8.370 nan 0.000 0.511 114 Y N 0.802 121.128 120.300 0.043 0.000 2.373 114 Y HA -0.099 4.459 4.550 0.014 0.000 0.293 114 Y C 2.347 178.261 175.900 0.024 0.000 1.129 114 Y CA 0.242 58.358 58.100 0.027 0.000 1.226 114 Y CB -0.247 38.224 38.460 0.019 0.000 1.000 114 Y HN 0.190 nan 8.280 nan 0.000 0.549 115 V N -1.402 118.609 119.914 0.161 0.000 2.427 115 V HA -0.237 3.892 4.120 0.014 0.000 0.248 115 V C 2.274 178.413 176.094 0.075 0.000 1.051 115 V CA 1.993 64.355 62.300 0.102 0.000 1.048 115 V CB -0.760 31.116 31.823 0.089 0.000 0.666 115 V HN 0.306 nan 8.190 nan 0.000 0.456 116 S N -0.591 115.149 115.700 0.066 0.000 2.368 116 S HA -0.202 4.277 4.470 0.014 0.000 0.225 116 S C 2.143 176.767 174.600 0.039 0.000 1.030 116 S CA 1.557 59.788 58.200 0.052 0.000 0.999 116 S CB -0.365 62.860 63.200 0.042 0.000 0.844 116 S HN 0.514 nan 8.310 nan 0.000 0.459 117 R N 1.089 121.613 120.500 0.040 0.000 2.083 117 R HA -0.177 4.171 4.340 0.014 0.000 0.237 117 R C 1.857 178.187 176.300 0.049 0.000 1.137 117 R CA 2.048 58.174 56.100 0.044 0.000 0.951 117 R CB -0.595 29.754 30.300 0.083 0.000 0.851 117 R HN 0.288 nan 8.270 nan 0.000 0.434 118 D N 0.456 120.895 120.400 0.064 0.000 2.104 118 D HA -0.186 4.462 4.640 0.014 0.000 0.194 118 D C 2.044 178.361 176.300 0.028 0.000 0.994 118 D CA 1.055 55.083 54.000 0.046 0.000 0.830 118 D CB -0.150 40.679 40.800 0.048 0.000 0.959 118 D HN 0.233 nan 8.370 nan 0.000 0.452 119 L N 0.009 121.249 121.223 0.028 0.000 1.990 119 L HA -0.227 4.122 4.340 0.014 0.000 0.213 119 L C 2.236 179.105 176.870 -0.001 0.000 1.072 119 L CA 1.374 56.225 54.840 0.018 0.000 0.755 119 L CB -0.290 41.785 42.059 0.027 0.000 0.889 119 L HN 0.187 nan 8.230 nan 0.000 0.432 120 L N -0.369 120.855 121.223 0.003 0.000 2.141 120 L HA -0.210 4.138 4.340 0.014 0.000 0.209 120 L C 2.729 179.587 176.870 -0.020 0.000 1.094 120 L CA 0.891 55.724 54.840 -0.012 0.000 0.763 120 L CB -0.607 41.454 42.059 0.003 0.000 0.908 120 L HN 0.271 nan 8.230 nan 0.000 0.437 121 K N 0.253 120.652 120.400 -0.003 0.000 2.097 121 K HA -0.183 4.145 4.320 0.014 0.000 0.206 121 K C 1.507 178.102 176.600 -0.008 0.000 1.049 121 K CA 1.501 57.789 56.287 0.002 0.000 0.933 121 K CB -0.051 32.459 32.500 0.016 0.000 0.717 121 K HN 0.282 nan 8.250 nan 0.000 0.442 122 D N 0.743 121.135 120.400 -0.013 0.000 2.117 122 D HA -0.098 4.550 4.640 0.014 0.000 0.198 122 D C 2.013 178.272 176.300 -0.070 0.000 0.982 122 D CA 0.828 54.820 54.000 -0.013 0.000 0.828 122 D CB -0.152 40.651 40.800 0.006 0.000 0.967 122 D HN 0.239 nan 8.370 nan 0.000 0.464 123 I N 0.505 120.979 120.570 -0.159 0.000 2.208 123 I HA -0.245 3.933 4.170 0.014 0.000 0.245 123 I C 2.333 178.343 176.117 -0.179 0.000 1.097 123 I CA 0.512 61.589 61.300 -0.371 0.000 1.363 123 I CB -0.124 37.655 38.000 -0.368 0.000 1.051 123 I HN 0.018 nan 8.210 nan 0.000 0.413 124 L N 1.013 122.192 121.223 -0.073 0.000 2.046 124 L HA -0.225 4.123 4.340 0.014 0.000 0.208 124 L C 2.422 179.302 176.870 0.016 0.000 1.077 124 L CA 1.935 56.767 54.840 -0.013 0.000 0.747 124 L CB -0.690 41.371 42.059 0.003 0.000 0.896 124 L HN 0.262 nan 8.230 nan 0.000 0.432 125 E N -1.437 118.772 120.200 0.014 0.000 2.106 125 E HA -0.217 4.141 4.350 0.014 0.000 0.192 125 E C 2.238 178.877 176.600 0.066 0.000 0.984 125 E CA 1.081 57.505 56.400 0.039 0.000 0.806 125 E CB -0.137 29.584 29.700 0.034 0.000 0.750 125 E HN 0.578 nan 8.360 nan 0.000 0.458 126 S N 0.128 115.868 115.700 0.066 0.000 2.383 126 S HA -0.135 4.343 4.470 0.014 0.000 0.227 126 S C 1.716 176.420 174.600 0.172 0.000 1.026 126 S CA 1.053 59.332 58.200 0.131 0.000 0.981 126 S CB -0.219 63.108 63.200 0.212 0.000 0.818 126 S HN 0.263 nan 8.310 nan 0.000 0.472 127 E N 1.455 121.737 120.200 0.137 0.000 2.106 127 E HA -0.105 4.253 4.350 0.014 0.000 0.192 127 E C 2.045 178.745 176.600 0.168 0.000 0.984 127 E CA 1.135 57.645 56.400 0.183 0.000 0.806 127 E CB -0.512 29.268 29.700 0.135 0.000 0.750 127 E HN 0.751 nan 8.360 nan 0.000 0.458 128 E N 0.888 121.159 120.200 0.117 0.000 2.153 128 E HA -0.169 4.190 4.350 0.014 0.000 0.194 128 E C 1.980 178.658 176.600 0.130 0.000 0.988 128 E CA 0.798 57.260 56.400 0.103 0.000 0.811 128 E CB -0.048 29.695 29.700 0.072 0.000 0.746 128 E HN 0.382 nan 8.360 nan 0.000 0.466 129 E N -0.040 120.250 120.200 0.150 0.000 2.072 129 E HA -0.193 4.166 4.350 0.014 0.000 0.191 129 E C 2.041 178.798 176.600 0.262 0.000 0.985 129 E CA 0.793 57.295 56.400 0.170 0.000 0.801 129 E CB -0.171 29.613 29.700 0.141 0.000 0.750 129 E HN 0.406 nan 8.360 nan 0.000 0.452 130 H N 0.409 119.566 119.070 0.146 0.000 2.387 130 H HA -0.097 4.468 4.556 0.015 0.000 0.299 130 H C 2.174 177.623 175.328 0.201 0.000 1.090 130 H CA 0.972 57.127 56.048 0.179 0.000 1.332 130 H CB 0.130 29.984 29.762 0.152 0.000 1.386 130 H HN 0.107 nan 8.280 nan 0.000 0.516 131 I N 0.566 121.223 120.570 0.144 0.000 2.226 131 I HA -0.261 3.918 4.170 0.014 0.000 0.245 131 I C 2.392 178.550 176.117 0.068 0.000 1.100 131 I CA 1.429 62.755 61.300 0.043 0.000 1.374 131 I CB -0.251 37.776 38.000 0.045 0.000 1.057 131 I HN 0.344 nan 8.210 nan 0.000 0.413 132 D N 0.380 120.848 120.400 0.114 0.000 2.104 132 D HA -0.298 4.351 4.640 0.014 0.000 0.194 132 D C 2.120 178.491 176.300 0.118 0.000 0.994 132 D CA 1.593 55.653 54.000 0.101 0.000 0.830 132 D CB -0.275 40.595 40.800 0.118 0.000 0.959 132 D HN 0.399 nan 8.370 nan 0.000 0.452 133 Y N 0.327 120.677 120.300 0.085 0.000 2.128 133 Y HA -0.189 4.368 4.550 0.011 0.000 0.284 133 Y C 2.002 177.913 175.900 0.018 0.000 1.154 133 Y CA 1.333 59.475 58.100 0.070 0.000 1.149 133 Y CB -0.504 38.053 38.460 0.162 0.000 0.976 133 Y HN 0.002 nan 8.280 nan 0.000 0.505 134 L N 0.982 122.192 121.223 -0.022 0.000 1.994 134 L HA -0.199 4.149 4.340 0.014 0.000 0.208 134 L C 2.359 179.114 176.870 -0.191 0.000 1.071 134 L CA 2.021 56.765 54.840 -0.160 0.000 0.745 134 L CB -1.374 40.631 42.059 -0.090 0.000 0.892 134 L HN 0.364 nan 8.230 nan 0.000 0.431 135 E N -1.546 118.588 120.200 -0.110 0.000 2.153 135 E HA -0.176 4.182 4.350 0.014 0.000 0.194 135 E C 1.944 178.467 176.600 -0.128 0.000 0.988 135 E CA 1.504 57.846 56.400 -0.097 0.000 0.811 135 E CB -0.090 29.580 29.700 -0.049 0.000 0.746 135 E HN 0.468 nan 8.360 nan 0.000 0.466 136 T N 1.151 115.619 114.554 -0.144 0.000 2.777 136 T HA -0.135 4.223 4.350 0.014 0.000 0.266 136 T C 1.748 176.323 174.700 -0.209 0.000 1.040 136 T CA 0.915 62.930 62.100 -0.142 0.000 1.141 136 T CB -0.044 68.761 68.868 -0.105 0.000 0.868 136 T HN 0.062 nan 8.240 nan 0.000 0.444 137 Q N 0.528 120.118 119.800 -0.351 0.000 2.079 137 Q HA 0.062 4.410 4.340 0.014 0.000 0.200 137 Q C 2.328 178.072 176.000 -0.426 0.000 0.974 137 Q CA 0.825 56.402 55.803 -0.376 0.000 0.840 137 Q CB -0.729 27.706 28.738 -0.505 0.000 0.898 137 Q HN 0.339 nan 8.270 nan 0.000 0.430 138 L N 0.248 121.281 121.223 -0.317 0.000 2.083 138 L HA -0.047 4.302 4.340 0.014 0.000 0.209 138 L C 2.234 178.976 176.870 -0.213 0.000 1.083 138 L CA 1.909 56.593 54.840 -0.261 0.000 0.752 138 L CB -1.603 40.356 42.059 -0.167 0.000 0.899 138 L HN 0.274 nan 8.230 nan 0.000 0.433 139 G N -0.801 107.898 108.800 -0.168 0.000 2.421 139 G HA2 -0.235 3.733 3.960 0.014 0.000 0.216 139 G HA3 -0.235 3.733 3.960 0.014 0.000 0.216 139 G C 1.730 176.562 174.900 -0.113 0.000 1.171 139 G CA 0.730 45.759 45.100 -0.118 0.000 0.775 139 G HN 0.366 nan 8.290 nan 0.000 0.543 140 L N 0.104 121.252 121.223 -0.125 0.000 2.083 140 L HA -0.007 4.341 4.340 0.014 0.000 0.209 140 L C 2.818 179.629 176.870 -0.098 0.000 1.083 140 L CA 0.509 55.320 54.840 -0.048 0.000 0.752 140 L CB -0.312 41.805 42.059 0.096 0.000 0.899 140 L HN 0.194 nan 8.230 nan 0.000 0.433 141 I N -0.669 119.706 120.570 -0.324 0.000 2.264 141 I HA -0.297 3.881 4.170 0.014 0.000 0.248 141 I C 2.638 178.679 176.117 -0.127 0.000 1.111 141 I CA 1.063 62.178 61.300 -0.309 0.000 1.382 141 I CB -0.201 37.542 38.000 -0.427 0.000 1.060 141 I HN 0.378 nan 8.210 nan 0.000 0.418 142 Q N 0.735 120.467 119.800 -0.114 0.000 2.123 142 Q HA -0.138 4.210 4.340 0.014 0.000 0.199 142 Q C 2.117 178.094 176.000 -0.038 0.000 0.966 142 Q CA 1.359 57.122 55.803 -0.067 0.000 0.845 142 Q CB -0.135 28.564 28.738 -0.065 0.000 0.907 142 Q HN 0.554 nan 8.270 nan 0.000 0.439 143 K N 0.213 120.594 120.400 -0.030 0.000 2.186 143 K HA -0.001 4.328 4.320 0.014 0.000 0.202 143 K C 1.973 178.577 176.600 0.007 0.000 1.052 143 K CA 1.222 57.504 56.287 -0.010 0.000 0.965 143 K CB 0.270 32.766 32.500 -0.006 0.000 0.746 143 K HN 0.152 nan 8.250 nan 0.000 0.457 144 V N -2.332 117.597 119.914 0.025 0.000 3.660 144 V HA 0.362 4.490 4.120 0.014 0.000 0.276 144 V C 0.525 176.644 176.094 0.042 0.000 1.317 144 V CA 0.161 62.487 62.300 0.043 0.000 1.097 144 V CB -0.389 31.481 31.823 0.078 0.000 0.863 144 V HN 0.332 nan 8.190 nan 0.000 0.438 145 G N 0.334 109.151 108.800 0.028 0.000 2.716 145 G HA2 -0.147 3.821 3.960 0.014 0.000 0.686 145 G HA3 -0.147 3.821 3.960 0.014 0.000 0.686 145 G C -0.288 174.643 174.900 0.051 0.000 1.337 145 G CA -0.058 45.055 45.100 0.022 0.000 0.829 145 G HN 0.733 nan 8.290 nan 0.000 0.599 146 L N 0.698 121.939 121.223 0.030 0.000 1.989 146 L HA 0.025 4.373 4.340 0.014 0.000 0.211 146 L C 2.686 179.612 176.870 0.094 0.000 1.071 146 L CA 3.114 57.987 54.840 0.055 0.000 0.749 146 L CB -0.710 41.358 42.059 0.014 0.000 0.890 146 L HN 0.837 nan 8.230 nan 0.000 0.431 147 E N -0.532 119.697 120.200 0.049 0.000 2.049 147 E HA -0.270 4.089 4.350 0.014 0.000 0.198 147 E C 1.993 178.617 176.600 0.040 0.000 1.007 147 E CA 1.530 57.950 56.400 0.034 0.000 0.809 147 E CB -0.331 29.376 29.700 0.012 0.000 0.749 147 E HN 0.520 nan 8.360 nan 0.000 0.450 148 N N 0.332 119.059 118.700 0.045 0.000 2.069 148 N HA -0.198 4.551 4.740 0.014 0.000 0.191 148 N C 1.615 177.156 175.510 0.052 0.000 1.031 148 N CA 1.032 54.103 53.050 0.036 0.000 0.852 148 N CB -0.616 37.895 38.487 0.039 0.000 1.018 148 N HN 0.234 nan 8.380 nan 0.000 0.423 149 Y N 1.461 121.769 120.300 0.013 0.000 2.081 149 Y HA -0.176 4.383 4.550 0.015 0.000 0.280 149 Y C 2.115 178.080 175.900 0.109 0.000 1.163 149 Y CA 1.618 59.749 58.100 0.053 0.000 1.135 149 Y CB -0.425 38.035 38.460 -0.000 0.000 0.970 149 Y HN 0.035 nan 8.280 nan 0.000 0.498 150 L N -0.147 121.126 121.223 0.084 0.000 2.056 150 L HA -0.236 4.112 4.340 0.014 0.000 0.207 150 L C 2.648 179.488 176.870 -0.051 0.000 1.078 150 L CA 1.714 56.564 54.840 0.017 0.000 0.749 150 L CB -0.799 41.299 42.059 0.065 0.000 0.901 150 L HN 0.313 nan 8.230 nan 0.000 0.433 151 Q N 0.180 119.947 119.800 -0.055 0.000 2.096 151 Q HA -0.218 4.131 4.340 0.014 0.000 0.204 151 Q C 2.136 178.034 176.000 -0.170 0.000 0.982 151 Q CA 2.045 57.788 55.803 -0.100 0.000 0.850 151 Q CB 0.027 28.724 28.738 -0.068 0.000 0.901 151 Q HN 0.394 nan 8.270 nan 0.000 0.422 152 S N -0.683 114.901 115.700 -0.193 0.000 2.555 152 S HA -0.069 4.410 4.470 0.014 0.000 0.230 152 S C 0.276 174.553 174.600 -0.537 0.000 0.978 152 S CA 0.572 58.582 58.200 -0.317 0.000 0.934 152 S CB -0.076 62.917 63.200 -0.345 0.000 0.766 152 S HN 0.461 nan 8.310 nan 0.000 0.533 153 H N -0.795 118.087 119.070 -0.313 0.000 2.674 153 H HA 0.399 4.965 4.556 0.016 0.000 0.274 153 H C 1.487 176.691 175.328 -0.208 0.000 1.121 153 H CA -0.133 55.741 56.048 -0.290 0.000 1.132 153 H CB 0.139 29.647 29.762 -0.423 0.000 1.606 153 H HN 0.232 nan 8.280 nan 0.000 0.558 154 M N -0.490 119.000 119.600 -0.184 0.000 2.077 154 M HA -0.034 4.454 4.480 0.014 0.000 0.261 154 M C 0.113 176.306 176.300 -0.179 0.000 1.070 154 M CA 1.549 56.702 55.300 -0.245 0.000 1.125 154 M CB 0.081 32.374 32.600 -0.512 0.000 1.339 154 M HN 0.355 nan 8.290 nan 0.000 0.409 155 H N 0.006 119.053 119.070 -0.039 0.000 2.463 155 H HA 0.255 4.820 4.556 0.014 0.000 0.332 155 H C -0.424 174.877 175.328 -0.045 0.000 1.127 155 H CA -0.947 55.081 56.048 -0.035 0.000 1.238 155 H CB 1.056 30.794 29.762 -0.039 0.000 1.478 155 H HN 0.167 nan 8.280 nan 0.000 0.499 156 E N 0.000 120.263 120.200 0.105 0.000 2.725 156 E HA 0.000 4.358 4.350 0.014 0.000 0.291 156 E CA 0.000 56.430 56.400 0.050 0.000 0.976 156 E CB 0.000 29.726 29.700 0.044 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440