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 138l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDCVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM 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 0.000 175.768 176.300 -0.887 0.000 1.140 1 M CA 0.000 54.784 55.300 -0.861 0.000 0.988 1 M CB 0.000 31.694 32.600 -1.511 0.000 1.302 2 N N 2.020 120.273 118.700 -0.744 0.000 3.106 2 N HA 0.465 5.204 4.740 -0.001 0.000 0.253 2 N C -0.144 175.204 175.510 -0.270 0.000 1.506 2 N CA -0.692 52.143 53.050 -0.358 0.000 0.876 2 N CB 0.261 38.709 38.487 -0.066 0.000 1.452 2 N HN 0.590 nan 8.380 nan 0.000 0.542 3 I N -0.360 120.162 120.570 -0.079 0.000 2.248 3 I HA -0.037 4.133 4.170 -0.001 0.000 0.248 3 I C 1.050 177.021 176.117 -0.244 0.000 1.107 3 I CA 1.477 62.676 61.300 -0.169 0.000 1.373 3 I CB -0.537 37.321 38.000 -0.238 0.000 1.055 3 I HN 0.604 nan 8.210 nan 0.000 0.418 4 F N 0.899 120.790 119.950 -0.099 0.000 2.113 4 F HA -0.124 4.402 4.527 -0.001 0.000 0.297 4 F C 2.510 178.368 175.800 0.096 0.000 1.103 4 F CA 1.741 59.751 58.000 0.015 0.000 1.248 4 F CB -0.735 38.253 39.000 -0.019 0.000 0.999 4 F HN 0.102 nan 8.300 nan 0.000 0.475 5 E N -0.186 120.093 120.200 0.132 0.000 2.106 5 E HA -0.246 4.103 4.350 -0.001 0.000 0.192 5 E C 2.199 178.742 176.600 -0.095 0.000 0.984 5 E CA 1.229 57.626 56.400 -0.006 0.000 0.806 5 E CB -0.266 29.354 29.700 -0.134 0.000 0.750 5 E HN 0.416 nan 8.360 nan 0.000 0.458 6 M N 0.665 120.132 119.600 -0.221 0.000 2.067 6 M HA -0.169 4.310 4.480 -0.001 0.000 0.260 6 M C 2.070 178.278 176.300 -0.153 0.000 1.069 6 M CA 1.523 56.607 55.300 -0.359 0.000 1.117 6 M CB 0.020 32.350 32.600 -0.449 0.000 1.334 6 M HN 0.128 nan 8.290 nan 0.000 0.407 7 L N -0.141 121.024 121.223 -0.098 0.000 2.201 7 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 7 L C 2.598 179.412 176.870 -0.094 0.000 1.105 7 L CA 0.929 55.710 54.840 -0.098 0.000 0.775 7 L CB -0.539 41.409 42.059 -0.185 0.000 0.913 7 L HN 0.354 nan 8.230 nan 0.000 0.440 8 R N 0.747 121.215 120.500 -0.054 0.000 2.120 8 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 8 R C 1.987 178.245 176.300 -0.070 0.000 1.123 8 R CA 1.507 57.513 56.100 -0.156 0.000 0.975 8 R CB -0.387 29.864 30.300 -0.082 0.000 0.866 8 R HN 0.268 nan 8.270 nan 0.000 0.446 9 I N 0.368 120.938 120.570 -0.001 0.000 2.286 9 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 9 I C 1.409 177.571 176.117 0.076 0.000 1.104 9 I CA 1.427 62.762 61.300 0.058 0.000 1.397 9 I CB -0.208 37.889 38.000 0.161 0.000 1.072 9 I HN 0.189 nan 8.210 nan 0.000 0.417 10 D N 0.374 120.839 120.400 0.108 0.000 2.178 10 D HA -0.132 4.507 4.640 -0.001 0.000 0.202 10 D C 2.012 178.359 176.300 0.078 0.000 0.974 10 D CA 1.065 55.137 54.000 0.119 0.000 0.841 10 D CB -0.004 40.898 40.800 0.171 0.000 0.953 10 D HN 0.332 nan 8.370 nan 0.000 0.478 11 E N -0.130 120.091 120.200 0.035 0.000 2.389 11 E HA 0.217 4.566 4.350 -0.001 0.000 0.199 11 E C 1.368 177.974 176.600 0.010 0.000 0.978 11 E CA 0.447 56.883 56.400 0.061 0.000 0.912 11 E CB 0.767 30.506 29.700 0.065 0.000 0.907 11 E HN 0.183 nan 8.360 nan 0.000 0.494 12 G N 1.638 110.410 108.800 -0.047 0.000 2.698 12 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.233 12 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.233 12 G C -0.910 173.929 174.900 -0.101 0.000 1.352 12 G CA -0.081 44.972 45.100 -0.078 0.000 0.879 12 G HN 0.191 nan 8.290 nan 0.000 0.567 13 L N -0.113 121.047 121.223 -0.106 0.000 2.476 13 L HA 0.840 5.179 4.340 -0.001 0.000 0.269 13 L C -0.203 176.613 176.870 -0.090 0.000 0.965 13 L CA -0.686 54.104 54.840 -0.083 0.000 0.845 13 L CB 1.693 43.705 42.059 -0.078 0.000 1.259 13 L HN 0.816 nan 8.230 nan 0.000 0.403 14 R N 5.414 125.879 120.500 -0.058 0.000 2.575 14 R HA 0.515 4.854 4.340 -0.001 0.000 0.293 14 R C 0.003 176.349 176.300 0.077 0.000 0.983 14 R CA -0.726 55.339 56.100 -0.058 0.000 0.887 14 R CB 1.992 32.127 30.300 -0.275 0.000 1.184 14 R HN 0.714 nan 8.270 nan 0.000 0.445 15 L N 1.296 122.552 121.223 0.055 0.000 2.592 15 L HA 0.185 4.524 4.340 -0.001 0.000 0.227 15 L C 0.418 177.342 176.870 0.090 0.000 1.127 15 L CA 0.354 55.236 54.840 0.069 0.000 0.884 15 L CB -0.093 41.988 42.059 0.037 0.000 1.065 15 L HN 0.339 nan 8.230 nan 0.000 0.457 16 K N 0.861 121.334 120.400 0.121 0.000 2.259 16 K HA 0.435 4.754 4.320 -0.001 0.000 0.252 16 K C -0.256 176.475 176.600 0.218 0.000 0.936 16 K CA -0.566 55.798 56.287 0.128 0.000 0.810 16 K CB 1.343 33.901 32.500 0.097 0.000 1.143 16 K HN -0.118 nan 8.250 nan 0.000 0.427 17 I N 5.157 125.822 120.570 0.157 0.000 2.919 17 I HA -0.061 4.108 4.170 -0.001 0.000 0.303 17 I C -0.107 176.177 176.117 0.279 0.000 1.221 17 I CA 0.686 62.083 61.300 0.162 0.000 1.444 17 I CB -0.182 37.848 38.000 0.050 0.000 1.331 17 I HN 0.679 nan 8.210 nan 0.000 0.572 18 Y N 4.287 124.694 120.300 0.178 0.000 2.677 18 Y HA 0.633 5.182 4.550 -0.001 0.000 0.334 18 Y C -1.235 174.769 175.900 0.174 0.000 1.154 18 Y CA -1.597 56.599 58.100 0.160 0.000 1.070 18 Y CB 0.926 39.443 38.460 0.094 0.000 1.294 18 Y HN 0.251 nan 8.280 nan 0.000 0.475 19 K N 2.115 122.617 120.400 0.170 0.000 2.159 19 K HA 0.225 4.545 4.320 -0.001 0.000 0.266 19 K C -0.907 175.737 176.600 0.075 0.000 0.975 19 K CA -0.796 55.470 56.287 -0.035 0.000 0.865 19 K CB 1.331 33.768 32.500 -0.106 0.000 1.087 19 K HN 0.852 nan 8.250 nan 0.000 0.446 20 D N 0.557 120.935 120.400 -0.035 0.000 2.376 20 D HA -0.071 4.568 4.640 -0.001 0.000 0.268 20 D C 1.136 177.454 176.300 0.030 0.000 1.252 20 D CA -0.131 53.922 54.000 0.088 0.000 1.041 20 D CB -0.092 40.755 40.800 0.078 0.000 1.109 20 D HN 0.551 nan 8.370 nan 0.000 0.552 21 T N -3.291 111.291 114.554 0.046 0.000 2.962 21 T HA -0.089 4.260 4.350 -0.001 0.000 0.270 21 T C 1.013 175.666 174.700 -0.079 0.000 1.088 21 T CA 0.763 62.865 62.100 0.003 0.000 1.127 21 T CB -0.199 68.691 68.868 0.036 0.000 0.883 21 T HN 0.380 nan 8.240 nan 0.000 0.493 22 E N 0.887 120.987 120.200 -0.167 0.000 2.474 22 E HA 0.262 4.612 4.350 -0.001 0.000 0.195 22 E C 1.518 177.732 176.600 -0.643 0.000 1.039 22 E CA 0.495 56.672 56.400 -0.372 0.000 0.881 22 E CB 0.233 29.674 29.700 -0.433 0.000 0.970 22 E HN 0.718 nan 8.360 nan 0.000 0.486 23 G N 1.291 109.816 108.800 -0.459 0.000 2.132 23 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.234 23 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.234 23 G C -0.360 174.252 174.900 -0.480 0.000 0.989 23 G CA -0.075 44.774 45.100 -0.419 0.000 0.676 23 G HN 0.133 nan 8.290 nan 0.000 0.522 24 Y N -0.545 119.642 120.300 -0.189 0.000 2.387 24 Y HA 0.644 5.193 4.550 -0.001 0.000 0.330 24 Y C 0.688 176.434 175.900 -0.257 0.000 1.133 24 Y CA -2.031 55.930 58.100 -0.231 0.000 1.152 24 Y CB 0.571 38.956 38.460 -0.124 0.000 1.215 24 Y HN 0.155 nan 8.280 nan 0.000 0.466 25 Y N 1.429 121.781 120.300 0.087 0.000 2.632 25 Y HA 0.259 4.808 4.550 -0.001 0.000 0.329 25 Y C 0.623 176.437 175.900 -0.142 0.000 1.174 25 Y CA 0.176 58.243 58.100 -0.055 0.000 1.469 25 Y CB 0.069 38.518 38.460 -0.019 0.000 1.242 25 Y HN 0.522 nan 8.280 nan 0.000 0.540 26 T N 4.508 118.961 114.554 -0.167 0.000 2.864 26 T HA 0.719 5.068 4.350 -0.001 0.000 0.299 26 T C -1.247 173.238 174.700 -0.359 0.000 1.166 26 T CA -0.723 61.172 62.100 -0.342 0.000 1.007 26 T CB 2.119 70.587 68.868 -0.665 0.000 1.219 26 T HN 0.509 nan 8.240 nan 0.000 0.506 27 I N -0.446 120.107 120.570 -0.029 0.000 3.093 27 I HA 0.584 4.753 4.170 -0.001 0.000 0.308 27 I C 0.496 176.818 176.117 0.342 0.000 1.303 27 I CA 0.345 61.778 61.300 0.221 0.000 0.975 27 I CB 1.634 39.734 38.000 0.167 0.000 1.286 27 I HN 0.934 nan 8.210 nan 0.000 0.459 28 G N 4.483 113.476 108.800 0.321 0.000 2.531 28 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.274 28 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.274 28 G C -0.121 174.897 174.900 0.196 0.000 1.159 28 G CA 0.261 45.486 45.100 0.208 0.000 0.969 28 G HN 0.741 nan 8.290 nan 0.000 0.554 29 I N 2.837 123.488 120.570 0.135 0.000 2.325 29 I HA 0.460 4.629 4.170 -0.001 0.000 0.285 29 I C 1.453 177.724 176.117 0.256 0.000 1.128 29 I CA 0.871 62.176 61.300 0.007 0.000 1.261 29 I CB 0.071 37.775 38.000 -0.494 0.000 1.529 29 I HN 1.797 nan 8.210 nan 0.000 0.557 30 G N 2.643 111.654 108.800 0.351 0.000 2.198 30 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.260 30 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.260 30 G C 0.160 175.242 174.900 0.303 0.000 1.025 30 G CA 0.021 45.364 45.100 0.406 0.000 0.769 30 G HN 0.742 nan 8.290 nan 0.000 0.507 31 H N -0.326 118.856 119.070 0.186 0.000 2.911 31 H HA 0.526 5.082 4.556 -0.001 0.000 0.273 31 H C 0.731 176.063 175.328 0.006 0.000 1.157 31 H CA -0.804 55.291 56.048 0.078 0.000 1.402 31 H CB 0.365 30.193 29.762 0.110 0.000 1.463 31 H HN 0.401 nan 8.280 nan 0.000 0.475 32 L N 5.428 126.382 121.223 -0.448 0.000 2.499 32 L HA 0.046 4.385 4.340 -0.001 0.000 0.273 32 L C -0.175 176.500 176.870 -0.325 0.000 1.195 32 L CA 0.503 55.161 54.840 -0.304 0.000 0.882 32 L CB 0.315 42.222 42.059 -0.253 0.000 1.133 32 L HN 0.862 nan 8.230 nan 0.000 0.483 33 L N 3.003 124.164 121.223 -0.103 0.000 2.269 33 L HA 0.271 4.610 4.340 -0.001 0.000 0.200 33 L C 0.795 177.644 176.870 -0.036 0.000 1.069 33 L CA 0.701 55.531 54.840 -0.017 0.000 0.804 33 L CB -0.017 42.082 42.059 0.066 0.000 0.987 33 L HN 0.797 nan 8.230 nan 0.000 0.468 34 T N -1.753 112.788 114.554 -0.020 0.000 2.886 34 T HA 0.208 4.557 4.350 -0.001 0.000 0.330 34 T C -0.422 174.215 174.700 -0.104 0.000 1.488 34 T CA -0.640 61.431 62.100 -0.047 0.000 1.054 34 T CB 1.533 70.418 68.868 0.029 0.000 1.348 34 T HN -0.007 nan 8.240 nan 0.000 0.489 35 K N 1.176 121.431 120.400 -0.243 0.000 2.404 35 K HA 0.183 4.502 4.320 -0.001 0.000 0.194 35 K C 0.979 177.542 176.600 -0.062 0.000 1.023 35 K CA -0.062 55.958 56.287 -0.445 0.000 1.094 35 K CB 0.338 32.435 32.500 -0.670 0.000 0.841 35 K HN 0.514 nan 8.250 nan 0.000 0.523 36 S N 1.594 117.305 115.700 0.019 0.000 2.585 36 S HA 0.140 4.609 4.470 -0.001 0.000 0.273 36 S C -1.780 172.932 174.600 0.187 0.000 1.339 36 S CA -1.282 56.971 58.200 0.088 0.000 1.028 36 S CB 0.839 64.078 63.200 0.065 0.000 0.906 36 S HN -0.104 nan 8.310 nan 0.000 0.528 37 P HA 0.100 nan 4.420 nan 0.000 0.241 37 P C 0.185 177.666 177.300 0.301 0.000 1.191 37 P CA 0.271 63.480 63.100 0.182 0.000 0.771 37 P CB -0.065 31.698 31.700 0.104 0.000 0.929 38 S N 0.444 116.284 115.700 0.233 0.000 2.448 38 S HA 0.157 4.626 4.470 -0.001 0.000 0.279 38 S C 1.098 175.724 174.600 0.044 0.000 1.195 38 S CA -0.646 57.641 58.200 0.145 0.000 1.051 38 S CB -0.032 63.206 63.200 0.062 0.000 0.948 38 S HN -0.137 nan 8.310 nan 0.000 0.493 39 L N 6.192 127.362 121.223 -0.089 0.000 2.191 39 L HA 0.001 4.340 4.340 -0.001 0.000 0.212 39 L C 1.831 178.526 176.870 -0.291 0.000 1.103 39 L CA 1.756 56.311 54.840 -0.475 0.000 0.769 39 L CB -0.570 41.303 42.059 -0.310 0.000 0.908 39 L HN 0.648 nan 8.230 nan 0.000 0.438 40 N N 0.072 118.692 118.700 -0.133 0.000 2.171 40 N HA -0.081 4.658 4.740 -0.001 0.000 0.184 40 N C 1.870 177.334 175.510 -0.077 0.000 1.021 40 N CA 1.412 54.409 53.050 -0.088 0.000 0.854 40 N CB -0.369 38.092 38.487 -0.043 0.000 0.994 40 N HN 0.482 nan 8.380 nan 0.000 0.426 41 A N 1.244 124.032 122.820 -0.053 0.000 1.940 41 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 41 A C 2.378 179.932 177.584 -0.049 0.000 1.176 41 A CA 2.016 54.036 52.037 -0.029 0.000 0.631 41 A CB -0.751 18.253 19.000 0.007 0.000 0.814 41 A HN 0.331 nan 8.150 nan 0.000 0.446 42 A N -0.335 122.417 122.820 -0.113 0.000 1.902 42 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 42 A C 2.114 179.637 177.584 -0.102 0.000 1.181 42 A CA 1.771 53.731 52.037 -0.129 0.000 0.623 42 A CB -0.423 18.363 19.000 -0.357 0.000 0.818 42 A HN 0.535 nan 8.150 nan 0.000 0.443 43 K N -0.421 119.901 120.400 -0.129 0.000 2.147 43 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 43 K C 2.430 179.004 176.600 -0.044 0.000 1.049 43 K CA 1.265 57.503 56.287 -0.080 0.000 0.936 43 K CB -0.182 32.268 32.500 -0.082 0.000 0.722 43 K HN 0.456 nan 8.250 nan 0.000 0.446 44 S N 0.977 116.652 115.700 -0.041 0.000 2.348 44 S HA -0.151 4.318 4.470 -0.001 0.000 0.221 44 S C 1.814 176.408 174.600 -0.010 0.000 1.033 44 S CA 1.199 59.386 58.200 -0.022 0.000 1.010 44 S CB -0.060 63.128 63.200 -0.020 0.000 0.891 44 S HN 0.197 nan 8.310 nan 0.000 0.442 45 E N 0.875 121.072 120.200 -0.005 0.000 2.110 45 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 45 E C 2.077 178.694 176.600 0.027 0.000 0.988 45 E CA 0.792 57.201 56.400 0.015 0.000 0.804 45 E CB -0.644 29.070 29.700 0.023 0.000 0.745 45 E HN 0.457 nan 8.360 nan 0.000 0.458 46 L N 1.915 123.149 121.223 0.018 0.000 2.017 46 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 46 L C 1.529 178.402 176.870 0.004 0.000 1.073 46 L CA 1.970 56.822 54.840 0.020 0.000 0.745 46 L CB -0.588 41.476 42.059 0.009 0.000 0.894 46 L HN -0.084 nan 8.230 nan 0.000 0.432 47 D N -0.369 120.030 120.400 -0.002 0.000 2.144 47 D HA -0.233 4.406 4.640 -0.001 0.000 0.199 47 D C 2.140 178.438 176.300 -0.003 0.000 0.984 47 D CA 1.490 55.487 54.000 -0.005 0.000 0.834 47 D CB -0.104 40.692 40.800 -0.007 0.000 0.955 47 D HN 0.428 nan 8.370 nan 0.000 0.465 48 K N 0.693 121.094 120.400 0.001 0.000 2.097 48 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 48 K C 1.923 178.525 176.600 0.004 0.000 1.049 48 K CA 1.349 57.638 56.287 0.003 0.000 0.933 48 K CB -0.027 32.478 32.500 0.007 0.000 0.717 48 K HN 0.031 nan 8.250 nan 0.000 0.442 49 A N 0.829 123.652 122.820 0.006 0.000 1.968 49 A HA -0.041 4.279 4.320 -0.001 0.000 0.217 49 A C 1.927 179.493 177.584 -0.030 0.000 1.169 49 A CA 1.021 53.053 52.037 -0.009 0.000 0.638 49 A CB -0.248 18.742 19.000 -0.016 0.000 0.812 49 A HN 0.307 nan 8.150 nan 0.000 0.446 50 I N -1.510 119.046 120.570 -0.025 0.000 2.867 50 I HA 0.118 4.287 4.170 -0.001 0.000 0.265 50 I C 1.787 177.897 176.117 -0.012 0.000 1.162 50 I CA 1.366 62.653 61.300 -0.022 0.000 1.471 50 I CB -1.435 36.555 38.000 -0.017 0.000 1.123 50 I HN 0.507 nan 8.210 nan 0.000 0.440 51 G N 2.850 111.645 108.800 -0.008 0.000 2.149 51 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.235 51 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.235 51 G C 0.348 175.245 174.900 -0.004 0.000 1.018 51 G CA 0.439 45.536 45.100 -0.005 0.000 0.728 51 G HN 0.607 nan 8.290 nan 0.000 0.508 52 R N -1.970 118.527 120.500 -0.004 0.000 2.733 52 R HA 0.483 4.822 4.340 -0.001 0.000 0.272 52 R C -1.096 175.202 176.300 -0.004 0.000 1.029 52 R CA -0.952 55.146 56.100 -0.004 0.000 0.888 52 R CB 0.222 30.520 30.300 -0.003 0.000 1.251 52 R HN 0.015 nan 8.270 nan 0.000 0.464 53 N N 0.701 119.399 118.700 -0.004 0.000 2.402 53 N HA 0.030 4.770 4.740 -0.001 0.000 0.259 53 N C 0.684 176.191 175.510 -0.004 0.000 1.167 53 N CA 0.380 53.427 53.050 -0.005 0.000 0.949 53 N CB 1.221 39.705 38.487 -0.004 0.000 1.212 53 N HN 0.667 nan 8.380 nan 0.000 0.493 54 T N -0.022 114.530 114.554 -0.004 0.000 3.051 54 T HA 0.038 4.388 4.350 -0.001 0.000 0.255 54 T C 0.922 175.621 174.700 -0.002 0.000 1.085 54 T CA 0.009 62.108 62.100 -0.002 0.000 1.109 54 T CB -0.072 68.796 68.868 0.001 0.000 0.921 54 T HN 0.514 nan 8.240 nan 0.000 0.488 55 N N 0.999 119.695 118.700 -0.007 0.000 2.741 55 N HA -0.164 4.576 4.740 -0.001 0.000 0.250 55 N C 0.944 176.450 175.510 -0.006 0.000 1.115 55 N CA 1.449 54.495 53.050 -0.008 0.000 0.724 55 N CB -1.623 36.862 38.487 -0.004 0.000 1.090 55 N HN 1.139 nan 8.380 nan 0.000 0.558 56 G N -2.830 105.965 108.800 -0.008 0.000 2.155 56 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.257 56 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.257 56 G C -0.076 174.837 174.900 0.021 0.000 0.983 56 G CA 0.493 45.592 45.100 -0.003 0.000 0.676 56 G HN 0.828 nan 8.290 nan 0.000 0.528 57 V N 1.620 121.546 119.914 0.020 0.000 2.656 57 V HA 0.793 4.912 4.120 -0.001 0.000 0.307 57 V C 0.441 176.550 176.094 0.025 0.000 1.051 57 V CA -0.388 61.929 62.300 0.029 0.000 0.893 57 V CB 1.912 33.749 31.823 0.023 0.000 0.999 57 V HN 0.701 nan 8.190 nan 0.000 0.426 58 I N 1.032 121.621 120.570 0.032 0.000 3.145 58 I HA 0.860 5.029 4.170 -0.001 0.000 0.313 58 I C 0.217 176.348 176.117 0.024 0.000 1.122 58 I CA -0.633 60.681 61.300 0.025 0.000 0.987 58 I CB 2.502 40.518 38.000 0.027 0.000 1.236 58 I HN 0.646 nan 8.210 nan 0.000 0.453 59 T N -0.865 113.700 114.554 0.018 0.000 2.824 59 T HA 0.291 4.641 4.350 -0.001 0.000 0.277 59 T C 0.800 175.512 174.700 0.020 0.000 0.975 59 T CA -0.384 61.726 62.100 0.016 0.000 0.966 59 T CB 1.670 70.544 68.868 0.011 0.000 1.054 59 T HN 0.914 nan 8.240 nan 0.000 0.533 60 K N 0.058 120.468 120.400 0.016 0.000 2.057 60 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 60 K C 1.507 178.122 176.600 0.025 0.000 1.049 60 K CA 1.805 58.103 56.287 0.018 0.000 0.931 60 K CB -0.370 32.136 32.500 0.009 0.000 0.714 60 K HN 0.607 nan 8.250 nan 0.000 0.440 61 D N 0.781 121.193 120.400 0.019 0.000 2.123 61 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 61 D C 1.690 178.007 176.300 0.028 0.000 0.992 61 D CA 1.286 55.298 54.000 0.020 0.000 0.833 61 D CB -0.045 40.762 40.800 0.011 0.000 0.954 61 D HN 0.368 nan 8.370 nan 0.000 0.455 62 E N 0.342 120.556 120.200 0.023 0.000 2.077 62 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 62 E C 2.106 178.726 176.600 0.033 0.000 0.989 62 E CA 0.958 57.370 56.400 0.019 0.000 0.800 62 E CB -0.072 29.634 29.700 0.010 0.000 0.746 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.452 124.300 122.820 0.046 0.000 1.883 63 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 63 A C 1.947 179.611 177.584 0.133 0.000 1.186 63 A CA 1.670 53.751 52.037 0.073 0.000 0.624 63 A CB -0.467 18.569 19.000 0.061 0.000 0.822 63 A HN 0.170 nan 8.150 nan 0.000 0.444 64 E N -0.782 119.495 120.200 0.127 0.000 2.150 64 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 64 E C 2.079 178.798 176.600 0.197 0.000 0.985 64 E CA 1.243 57.765 56.400 0.202 0.000 0.814 64 E CB -0.067 29.707 29.700 0.123 0.000 0.752 64 E HN 0.647 nan 8.360 nan 0.000 0.466 65 K N 0.708 121.175 120.400 0.112 0.000 2.025 65 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 65 K C 2.075 178.735 176.600 0.100 0.000 1.049 65 K CA 0.776 57.112 56.287 0.082 0.000 0.933 65 K CB 0.018 32.540 32.500 0.036 0.000 0.714 65 K HN 0.069 nan 8.250 nan 0.000 0.438 66 L N 0.249 121.518 121.223 0.076 0.000 2.042 66 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 66 L C 2.409 179.429 176.870 0.250 0.000 1.076 66 L CA 1.035 55.895 54.840 0.034 0.000 0.749 66 L CB -0.530 41.428 42.059 -0.168 0.000 0.893 66 L HN 0.218 nan 8.230 nan 0.000 0.432 67 F N 1.354 121.400 119.950 0.161 0.000 2.102 67 F HA -0.255 4.271 4.527 -0.001 0.000 0.298 67 F C 2.522 178.512 175.800 0.317 0.000 1.105 67 F CA 1.721 59.889 58.000 0.280 0.000 1.239 67 F CB -0.648 38.505 39.000 0.255 0.000 0.991 67 F HN 0.125 nan 8.300 nan 0.000 0.474 68 N N 0.541 119.372 118.700 0.218 0.000 2.104 68 N HA -0.215 4.524 4.740 -0.001 0.000 0.190 68 N C 1.826 177.403 175.510 0.111 0.000 1.024 68 N CA 1.722 54.855 53.050 0.138 0.000 0.853 68 N CB -0.276 38.265 38.487 0.090 0.000 1.008 68 N HN 0.546 nan 8.380 nan 0.000 0.424 69 Q N -0.062 119.808 119.800 0.117 0.000 2.084 69 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 69 Q C 1.272 177.334 176.000 0.103 0.000 0.978 69 Q CA 1.263 57.121 55.803 0.091 0.000 0.844 69 Q CB -0.007 28.778 28.738 0.079 0.000 0.898 69 Q HN 0.373 nan 8.270 nan 0.000 0.426 70 D N -0.083 120.422 120.400 0.175 0.000 2.144 70 D HA -0.119 4.521 4.640 -0.001 0.000 0.199 70 D C 1.968 178.374 176.300 0.176 0.000 0.984 70 D CA 0.851 54.960 54.000 0.182 0.000 0.834 70 D CB -0.103 40.869 40.800 0.286 0.000 0.955 70 D HN 0.047 nan 8.370 nan 0.000 0.465 71 V N 1.041 121.020 119.914 0.108 0.000 2.295 71 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 71 V C 2.124 178.189 176.094 -0.048 0.000 1.049 71 V CA 1.775 64.032 62.300 -0.071 0.000 1.024 71 V CB -0.452 31.043 31.823 -0.545 0.000 0.648 71 V HN 0.060 nan 8.190 nan 0.000 0.447 72 D N 0.194 120.588 120.400 -0.011 0.000 2.116 72 D HA -0.179 4.460 4.640 -0.001 0.000 0.193 72 D C 2.155 178.450 176.300 -0.008 0.000 0.998 72 D CA 1.724 55.725 54.000 0.002 0.000 0.836 72 D CB -0.242 40.576 40.800 0.031 0.000 0.951 72 D HN 0.376 nan 8.370 nan 0.000 0.449 73 A N 0.320 123.144 122.820 0.005 0.000 1.940 73 A HA -0.036 4.284 4.320 -0.001 0.000 0.219 73 A C 2.312 179.879 177.584 -0.028 0.000 1.176 73 A CA 2.342 54.373 52.037 -0.010 0.000 0.631 73 A CB -0.945 18.052 19.000 -0.005 0.000 0.814 73 A HN 0.303 nan 8.150 nan 0.000 0.446 74 A N -0.556 122.257 122.820 -0.010 0.000 1.877 74 A HA -0.004 4.315 4.320 -0.001 0.000 0.216 74 A C 2.235 179.776 177.584 -0.071 0.000 1.186 74 A CA 1.794 53.822 52.037 -0.016 0.000 0.620 74 A CB -0.992 18.050 19.000 0.071 0.000 0.822 74 A HN 0.402 nan 8.150 nan 0.000 0.443 75 V N 0.082 119.946 119.914 -0.084 0.000 2.287 75 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 75 V C 2.642 178.630 176.094 -0.177 0.000 1.053 75 V CA 2.322 64.526 62.300 -0.160 0.000 1.027 75 V CB -0.848 30.913 31.823 -0.103 0.000 0.646 75 V HN 0.521 nan 8.190 nan 0.000 0.447 76 R N 0.043 120.482 120.500 -0.102 0.000 2.120 76 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 76 R C 2.448 178.694 176.300 -0.090 0.000 1.123 76 R CA 1.348 57.397 56.100 -0.084 0.000 0.975 76 R CB -0.729 29.543 30.300 -0.047 0.000 0.866 76 R HN 0.605 nan 8.270 nan 0.000 0.446 77 G N 1.016 109.764 108.800 -0.086 0.000 2.408 77 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 77 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 77 G C 1.438 176.277 174.900 -0.101 0.000 1.150 77 G CA 0.362 45.415 45.100 -0.078 0.000 0.776 77 G HN 0.144 nan 8.290 nan 0.000 0.542 78 I N 0.482 120.961 120.570 -0.151 0.000 2.163 78 I HA -0.152 4.017 4.170 -0.001 0.000 0.243 78 I C 2.590 178.590 176.117 -0.195 0.000 1.085 78 I CA 0.888 62.068 61.300 -0.200 0.000 1.347 78 I CB -0.141 37.636 38.000 -0.373 0.000 1.044 78 I HN 0.122 nan 8.210 nan 0.000 0.408 79 L N -0.063 121.028 121.223 -0.220 0.000 2.275 79 L HA -0.129 4.210 4.340 -0.001 0.000 0.215 79 L C 2.277 179.102 176.870 -0.076 0.000 1.119 79 L CA 0.999 55.753 54.840 -0.145 0.000 0.790 79 L CB -0.500 41.485 42.059 -0.123 0.000 0.919 79 L HN 0.195 nan 8.230 nan 0.000 0.443 80 R N -0.575 119.883 120.500 -0.070 0.000 2.300 80 R HA 0.075 4.414 4.340 -0.001 0.000 0.199 80 R C 0.580 176.859 176.300 -0.035 0.000 0.920 80 R CA -0.139 55.935 56.100 -0.043 0.000 1.046 80 R CB -0.014 30.262 30.300 -0.039 0.000 0.984 80 R HN 0.208 nan 8.270 nan 0.000 0.493 81 N N 0.935 119.609 118.700 -0.043 0.000 2.419 81 N HA 0.098 4.837 4.740 -0.001 0.000 0.264 81 N C 0.497 175.998 175.510 -0.015 0.000 1.031 81 N CA 0.066 53.098 53.050 -0.029 0.000 0.951 81 N CB 1.709 40.176 38.487 -0.034 0.000 1.101 81 N HN 0.025 nan 8.380 nan 0.000 0.488 82 A N 4.381 127.196 122.820 -0.008 0.000 2.024 82 A HA -0.146 4.173 4.320 -0.001 0.000 0.220 82 A C 1.826 179.414 177.584 0.006 0.000 1.164 82 A CA 1.472 53.509 52.037 0.000 0.000 0.643 82 A CB -0.008 18.992 19.000 0.000 0.000 0.806 82 A HN 0.702 nan 8.150 nan 0.000 0.451 83 K N -0.650 119.753 120.400 0.006 0.000 2.262 83 K HA 0.269 4.588 4.320 -0.001 0.000 0.200 83 K C 1.581 178.193 176.600 0.019 0.000 1.049 83 K CA 0.564 56.858 56.287 0.013 0.000 0.979 83 K CB -0.093 32.415 32.500 0.013 0.000 0.773 83 K HN 0.476 nan 8.250 nan 0.000 0.474 84 L N 0.147 121.378 121.223 0.013 0.000 2.253 84 L HA 0.079 4.418 4.340 -0.001 0.000 0.205 84 L C 2.301 179.206 176.870 0.057 0.000 1.078 84 L CA 0.559 55.415 54.840 0.026 0.000 0.805 84 L CB -0.263 41.792 42.059 -0.007 0.000 0.963 84 L HN 0.066 nan 8.230 nan 0.000 0.459 85 K N 0.870 121.288 120.400 0.030 0.000 2.059 85 K HA -0.195 4.124 4.320 -0.001 0.000 0.212 85 K C -0.599 176.073 176.600 0.119 0.000 1.050 85 K CA 1.933 58.255 56.287 0.058 0.000 0.927 85 K CB -0.777 31.736 32.500 0.020 0.000 0.714 85 K HN 0.171 nan 8.250 nan 0.000 0.447 86 P HA -0.108 nan 4.420 nan 0.000 0.218 86 P C 1.423 178.777 177.300 0.090 0.000 1.149 86 P CA 0.957 64.101 63.100 0.074 0.000 0.817 86 P CB 0.011 31.738 31.700 0.044 0.000 0.785 87 V N -1.048 118.926 119.914 0.101 0.000 2.307 87 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 87 V C 2.482 178.670 176.094 0.157 0.000 1.045 87 V CA 1.679 64.044 62.300 0.108 0.000 1.024 87 V CB -1.540 30.338 31.823 0.092 0.000 0.651 87 V HN -0.012 nan 8.190 nan 0.000 0.449 88 Y N 1.549 121.878 120.300 0.049 0.000 2.128 88 Y HA -0.270 4.279 4.550 -0.003 0.000 0.284 88 Y C 2.362 178.292 175.900 0.051 0.000 1.154 88 Y CA 2.152 60.285 58.100 0.055 0.000 1.149 88 Y CB -0.310 38.172 38.460 0.036 0.000 0.976 88 Y HN 0.297 nan 8.280 nan 0.000 0.505 89 D N -0.829 119.691 120.400 0.200 0.000 2.218 89 D HA -0.146 4.493 4.640 -0.001 0.000 0.204 89 D C 2.321 178.634 176.300 0.022 0.000 0.976 89 D CA 1.480 55.534 54.000 0.089 0.000 0.853 89 D CB -0.381 40.487 40.800 0.113 0.000 0.939 89 D HN 0.490 nan 8.370 nan 0.000 0.481 90 S N -0.738 114.987 115.700 0.042 0.000 2.527 90 S HA 0.036 4.505 4.470 -0.001 0.000 0.222 90 S C 0.965 175.594 174.600 0.049 0.000 0.985 90 S CA -0.127 58.098 58.200 0.042 0.000 0.921 90 S CB -0.061 63.170 63.200 0.052 0.000 0.772 90 S HN 0.080 nan 8.310 nan 0.000 0.529 91 L N 2.727 123.954 121.223 0.007 0.000 2.416 91 L HA 0.397 4.736 4.340 -0.001 0.000 0.262 91 L C 0.487 177.318 176.870 -0.066 0.000 1.093 91 L CA -1.026 53.826 54.840 0.020 0.000 0.801 91 L CB 0.579 42.635 42.059 -0.005 0.000 1.191 91 L HN 0.355 nan 8.230 nan 0.000 0.459 92 D N -0.464 119.901 120.400 -0.058 0.000 2.371 92 D HA -0.020 4.620 4.640 -0.001 0.000 0.242 92 D C 1.130 177.335 176.300 -0.160 0.000 1.218 92 D CA -0.392 53.548 54.000 -0.101 0.000 0.945 92 D CB 1.260 41.993 40.800 -0.112 0.000 1.137 92 D HN 0.780 nan 8.370 nan 0.000 0.464 93 C N -0.200 119.019 119.300 -0.134 0.000 2.422 93 C HA -0.084 4.375 4.460 -0.001 0.000 0.279 93 C C 2.544 177.431 174.990 -0.172 0.000 1.305 93 C CA 0.212 59.155 59.018 -0.126 0.000 1.757 93 C CB -1.326 26.391 27.740 -0.038 0.000 1.962 93 C HN 0.523 nan 8.230 nan 0.000 0.499 94 V N 1.449 121.196 119.914 -0.279 0.000 2.358 94 V HA -0.152 3.968 4.120 -0.001 0.000 0.246 94 V C 3.057 178.826 176.094 -0.542 0.000 1.047 94 V CA 2.307 64.265 62.300 -0.570 0.000 1.035 94 V CB -0.771 30.587 31.823 -0.775 0.000 0.658 94 V HN 0.524 nan 8.190 nan 0.000 0.452 95 R N -0.346 119.916 120.500 -0.396 0.000 2.148 95 R HA -0.037 4.302 4.340 -0.001 0.000 0.223 95 R C 2.500 178.676 176.300 -0.206 0.000 1.088 95 R CA 0.874 56.782 56.100 -0.319 0.000 0.985 95 R CB -0.277 29.934 30.300 -0.150 0.000 0.880 95 R HN 0.461 nan 8.270 nan 0.000 0.451 96 R N 0.423 120.805 120.500 -0.197 0.000 2.096 96 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 96 R C 2.296 178.572 176.300 -0.041 0.000 1.127 96 R CA 1.390 57.388 56.100 -0.169 0.000 0.968 96 R CB -0.319 29.729 30.300 -0.421 0.000 0.861 96 R HN 0.195 nan 8.270 nan 0.000 0.440 97 A N 1.119 123.871 122.820 -0.113 0.000 1.933 97 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 97 A C 2.341 179.836 177.584 -0.148 0.000 1.175 97 A CA 1.713 53.712 52.037 -0.063 0.000 0.628 97 A CB -0.593 18.442 19.000 0.058 0.000 0.814 97 A HN 0.408 nan 8.150 nan 0.000 0.444 98 A N -0.753 121.849 122.820 -0.363 0.000 1.933 98 A HA -0.001 4.318 4.320 -0.001 0.000 0.218 98 A C 2.102 179.502 177.584 -0.306 0.000 1.175 98 A CA 1.664 53.357 52.037 -0.574 0.000 0.628 98 A CB -0.502 17.611 19.000 -1.479 0.000 0.814 98 A HN 0.606 nan 8.150 nan 0.000 0.444 99 L N -0.139 121.057 121.223 -0.045 0.000 2.109 99 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 99 L C 2.178 179.115 176.870 0.112 0.000 1.086 99 L CA 1.492 56.469 54.840 0.229 0.000 0.760 99 L CB -0.376 41.894 42.059 0.352 0.000 0.910 99 L HN 0.426 nan 8.230 nan 0.000 0.437 100 I N -0.368 120.259 120.570 0.094 0.000 2.226 100 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 100 I C 2.372 178.523 176.117 0.057 0.000 1.100 100 I CA 1.329 62.668 61.300 0.064 0.000 1.374 100 I CB -0.605 37.420 38.000 0.042 0.000 1.057 100 I HN 0.426 nan 8.210 nan 0.000 0.413 101 N N 1.408 120.120 118.700 0.019 0.000 2.069 101 N HA -0.209 4.530 4.740 -0.001 0.000 0.191 101 N C 1.967 177.542 175.510 0.108 0.000 1.031 101 N CA 1.827 54.906 53.050 0.048 0.000 0.852 101 N CB -0.117 38.392 38.487 0.036 0.000 1.018 101 N HN 0.284 nan 8.380 nan 0.000 0.423 102 M N -0.056 119.564 119.600 0.033 0.000 2.117 102 M HA -0.133 4.346 4.480 -0.001 0.000 0.262 102 M C 2.194 178.448 176.300 -0.077 0.000 1.065 102 M CA 1.049 56.288 55.300 -0.102 0.000 1.114 102 M CB -0.096 32.321 32.600 -0.305 0.000 1.361 102 M HN -0.043 nan 8.290 nan 0.000 0.408 103 V N -0.345 119.559 119.914 -0.016 0.000 2.427 103 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 103 V C 2.062 178.195 176.094 0.066 0.000 1.051 103 V CA 1.673 63.967 62.300 -0.010 0.000 1.048 103 V CB -0.717 31.100 31.823 -0.011 0.000 0.666 103 V HN 0.389 nan 8.190 nan 0.000 0.456 104 F N 0.610 120.546 119.950 -0.024 0.000 2.171 104 F HA -0.204 4.322 4.527 -0.002 0.000 0.300 104 F C 2.480 178.301 175.800 0.034 0.000 1.090 104 F CA 2.226 60.234 58.000 0.014 0.000 1.293 104 F CB -0.110 38.916 39.000 0.044 0.000 1.013 104 F HN 0.136 nan 8.300 nan 0.000 0.486 105 Q N 0.031 120.012 119.800 0.302 0.000 2.096 105 Q HA -0.144 4.195 4.340 -0.001 0.000 0.197 105 Q C 1.990 178.045 176.000 0.092 0.000 0.964 105 Q CA 1.793 57.735 55.803 0.232 0.000 0.838 105 Q CB -0.046 28.854 28.738 0.269 0.000 0.906 105 Q HN 0.622 nan 8.270 nan 0.000 0.444 106 M N -2.488 117.123 119.600 0.018 0.000 2.313 106 M HA 0.388 4.867 4.480 -0.001 0.000 0.273 106 M C 0.359 176.640 176.300 -0.031 0.000 1.049 106 M CA 0.560 55.855 55.300 -0.009 0.000 1.004 106 M CB 1.373 33.948 32.600 -0.042 0.000 1.461 106 M HN 0.085 nan 8.290 nan 0.000 0.514 107 G N 2.677 111.447 108.800 -0.051 0.000 2.716 107 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.686 107 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.686 107 G C 0.024 174.892 174.900 -0.053 0.000 1.337 107 G CA 0.125 45.190 45.100 -0.058 0.000 0.829 107 G HN 0.727 nan 8.290 nan 0.000 0.599 108 E N -0.098 120.072 120.200 -0.051 0.000 2.118 108 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 108 E C 2.211 178.794 176.600 -0.028 0.000 0.992 108 E CA 2.196 58.568 56.400 -0.046 0.000 0.804 108 E CB -0.342 29.330 29.700 -0.047 0.000 0.741 108 E HN 0.618 nan 8.360 nan 0.000 0.458 109 T N 0.311 114.854 114.554 -0.019 0.000 2.708 109 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 109 T C 1.852 176.567 174.700 0.026 0.000 1.037 109 T CA 1.282 63.383 62.100 0.001 0.000 1.146 109 T CB -0.768 68.098 68.868 -0.003 0.000 0.865 109 T HN 0.458 nan 8.240 nan 0.000 0.435 110 G N 1.282 110.097 108.800 0.024 0.000 2.459 110 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 110 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 110 G C 1.705 176.671 174.900 0.109 0.000 1.183 110 G CA 1.073 46.217 45.100 0.073 0.000 0.776 110 G HN 0.447 nan 8.290 nan 0.000 0.552 111 V N 1.560 121.449 119.914 -0.041 0.000 2.358 111 V HA -0.056 4.063 4.120 -0.001 0.000 0.246 111 V C 3.303 179.404 176.094 0.011 0.000 1.047 111 V CA 1.766 63.967 62.300 -0.166 0.000 1.035 111 V CB -0.871 30.809 31.823 -0.238 0.000 0.658 111 V HN 0.469 nan 8.190 nan 0.000 0.452 112 A N 0.738 123.573 122.820 0.025 0.000 2.076 112 A HA -0.102 4.218 4.320 -0.001 0.000 0.220 112 A C 2.210 179.850 177.584 0.095 0.000 1.160 112 A CA 1.671 53.734 52.037 0.043 0.000 0.653 112 A CB -0.912 18.099 19.000 0.019 0.000 0.801 112 A HN 0.574 nan 8.150 nan 0.000 0.455 113 G N -2.263 106.629 108.800 0.154 0.000 2.848 113 G HA2 0.164 4.123 3.960 -0.001 0.000 0.208 113 G HA3 0.164 4.123 3.960 -0.001 0.000 0.208 113 G C 0.254 175.258 174.900 0.174 0.000 1.152 113 G CA -0.052 45.134 45.100 0.144 0.000 0.789 113 G HN 0.353 nan 8.290 nan 0.000 0.531 114 F N 1.782 121.712 119.950 -0.033 0.000 2.871 114 F HA 0.268 4.793 4.527 -0.003 0.000 0.317 114 F C 1.941 177.720 175.800 -0.034 0.000 1.193 114 F CA -0.700 57.281 58.000 -0.032 0.000 1.311 114 F CB -0.270 38.697 39.000 -0.056 0.000 1.380 114 F HN -0.078 nan 8.300 nan 0.000 0.557 115 T N -0.172 114.439 114.554 0.096 0.000 2.620 115 T HA -0.270 4.079 4.350 -0.001 0.000 0.267 115 T C 2.062 176.780 174.700 0.031 0.000 1.044 115 T CA 1.992 64.121 62.100 0.049 0.000 1.161 115 T CB -0.073 68.805 68.868 0.016 0.000 0.862 115 T HN 0.364 nan 8.240 nan 0.000 0.438 116 N N 0.920 119.630 118.700 0.017 0.000 2.120 116 N HA -0.036 4.703 4.740 -0.001 0.000 0.188 116 N C 2.205 177.722 175.510 0.011 0.000 1.024 116 N CA 1.143 54.194 53.050 0.002 0.000 0.852 116 N CB -0.521 37.958 38.487 -0.013 0.000 1.003 116 N HN 0.308 nan 8.380 nan 0.000 0.424 117 S N 1.526 117.257 115.700 0.051 0.000 2.368 117 S HA 0.035 4.505 4.470 -0.001 0.000 0.225 117 S C 2.205 176.792 174.600 -0.021 0.000 1.030 117 S CA 0.531 58.754 58.200 0.039 0.000 0.999 117 S CB -0.281 62.998 63.200 0.132 0.000 0.844 117 S HN 0.231 nan 8.310 nan 0.000 0.459 118 L N 1.154 122.379 121.223 0.004 0.000 2.042 118 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 118 L C 2.769 179.622 176.870 -0.029 0.000 1.076 118 L CA 1.506 56.333 54.840 -0.022 0.000 0.749 118 L CB -0.466 41.600 42.059 0.012 0.000 0.893 118 L HN 0.282 nan 8.230 nan 0.000 0.432 119 R N 0.157 120.643 120.500 -0.023 0.000 2.092 119 R HA -0.159 4.180 4.340 -0.001 0.000 0.231 119 R C 2.303 178.562 176.300 -0.067 0.000 1.119 119 R CA 1.414 57.492 56.100 -0.037 0.000 0.970 119 R CB -0.131 30.152 30.300 -0.029 0.000 0.864 119 R HN 0.274 nan 8.270 nan 0.000 0.440 120 M N 0.353 119.910 119.600 -0.072 0.000 2.175 120 M HA -0.135 4.344 4.480 -0.001 0.000 0.264 120 M C 2.134 178.339 176.300 -0.160 0.000 1.063 120 M CA 1.469 56.703 55.300 -0.109 0.000 1.119 120 M CB -0.057 32.496 32.600 -0.079 0.000 1.377 120 M HN 0.186 nan 8.290 nan 0.000 0.415 121 L N -0.590 120.566 121.223 -0.111 0.000 2.056 121 L HA -0.223 4.117 4.340 -0.001 0.000 0.207 121 L C 2.593 179.400 176.870 -0.104 0.000 1.078 121 L CA 1.302 56.101 54.840 -0.067 0.000 0.749 121 L CB -0.663 41.368 42.059 -0.046 0.000 0.901 121 L HN 0.393 nan 8.230 nan 0.000 0.433 122 Q N 0.022 119.779 119.800 -0.072 0.000 2.135 122 Q HA -0.254 4.085 4.340 -0.001 0.000 0.204 122 Q C 2.002 177.929 176.000 -0.122 0.000 0.981 122 Q CA 1.517 57.287 55.803 -0.054 0.000 0.856 122 Q CB 0.087 28.808 28.738 -0.030 0.000 0.902 122 Q HN 0.549 nan 8.270 nan 0.000 0.425 123 Q N -0.250 119.443 119.800 -0.180 0.000 2.444 123 Q HA -0.006 4.334 4.340 -0.001 0.000 0.206 123 Q C -0.395 175.374 176.000 -0.386 0.000 0.948 123 Q CA 0.289 55.961 55.803 -0.218 0.000 0.946 123 Q CB 0.408 29.038 28.738 -0.180 0.000 1.027 123 Q HN 0.218 nan 8.270 nan 0.000 0.513 124 K N 0.102 120.096 120.400 -0.677 0.000 3.192 124 K HA -0.196 4.124 4.320 -0.001 0.000 0.278 124 K C -0.616 175.154 176.600 -1.384 0.000 1.164 124 K CA 0.511 55.920 56.287 -1.464 0.000 0.816 124 K CB -1.398 30.557 32.500 -0.907 0.000 1.256 124 K HN 0.219 nan 8.250 nan 0.000 0.497 125 R N 0.457 120.471 120.500 -0.811 0.000 3.570 125 R HA 0.107 4.446 4.340 -0.001 0.000 0.233 125 R C 0.723 176.863 176.300 -0.266 0.000 1.492 125 R CA -0.341 55.489 56.100 -0.448 0.000 1.504 125 R CB -0.202 29.952 30.300 -0.244 0.000 1.314 125 R HN 0.275 nan 8.270 nan 0.000 0.687 126 W N 0.672 121.972 121.300 0.001 0.000 2.333 126 W HA -0.201 4.459 4.660 -0.000 0.000 0.316 126 W C 1.317 177.848 176.519 0.020 0.000 1.215 126 W CA 0.551 57.905 57.345 0.016 0.000 1.278 126 W CB -0.145 29.335 29.460 0.034 0.000 1.154 126 W HN 0.359 nan 8.180 nan 0.000 0.486 127 D N 0.272 120.806 120.400 0.223 0.000 2.123 127 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 127 D C 1.810 178.160 176.300 0.083 0.000 0.992 127 D CA 1.670 55.751 54.000 0.135 0.000 0.833 127 D CB -0.484 40.373 40.800 0.093 0.000 0.954 127 D HN 0.294 nan 8.370 nan 0.000 0.455 128 E N 0.312 120.538 120.200 0.042 0.000 2.072 128 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 128 E C 2.092 178.707 176.600 0.025 0.000 0.985 128 E CA 0.997 57.405 56.400 0.014 0.000 0.801 128 E CB -0.087 29.600 29.700 -0.022 0.000 0.750 128 E HN 0.221 nan 8.360 nan 0.000 0.452 129 A N 1.457 124.300 122.820 0.039 0.000 1.933 129 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 129 A C 2.383 180.014 177.584 0.078 0.000 1.175 129 A CA 1.679 53.739 52.037 0.038 0.000 0.628 129 A CB -0.647 18.374 19.000 0.035 0.000 0.814 129 A HN 0.297 nan 8.150 nan 0.000 0.444 130 A N -0.707 122.182 122.820 0.116 0.000 1.898 130 A HA 0.029 4.349 4.320 -0.001 0.000 0.216 130 A C 2.234 179.861 177.584 0.072 0.000 1.181 130 A CA 1.699 53.817 52.037 0.135 0.000 0.620 130 A CB -0.839 18.252 19.000 0.152 0.000 0.819 130 A HN 0.357 nan 8.150 nan 0.000 0.442 131 V N 1.076 121.014 119.914 0.040 0.000 2.307 131 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 131 V C 2.520 178.607 176.094 -0.011 0.000 1.045 131 V CA 2.125 64.421 62.300 -0.006 0.000 1.024 131 V CB -0.855 30.965 31.823 -0.005 0.000 0.651 131 V HN 0.748 nan 8.190 nan 0.000 0.449 132 N N 0.153 118.865 118.700 0.020 0.000 2.166 132 N HA -0.131 4.609 4.740 -0.001 0.000 0.186 132 N C 1.899 177.458 175.510 0.081 0.000 1.019 132 N CA 1.359 54.424 53.050 0.026 0.000 0.856 132 N CB -0.079 38.424 38.487 0.026 0.000 0.993 132 N HN 0.426 nan 8.380 nan 0.000 0.426 133 L N 0.795 122.114 121.223 0.160 0.000 2.131 133 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 133 L C 2.475 179.546 176.870 0.335 0.000 1.092 133 L CA 1.047 56.104 54.840 0.361 0.000 0.759 133 L CB -0.345 41.969 42.059 0.426 0.000 0.903 133 L HN 0.183 nan 8.230 nan 0.000 0.435 134 A N -0.392 122.446 122.820 0.030 0.000 2.067 134 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 134 A C 1.260 178.677 177.584 -0.278 0.000 1.158 134 A CA 0.784 52.584 52.037 -0.395 0.000 0.661 134 A CB -0.235 18.330 19.000 -0.725 0.000 0.801 134 A HN 0.275 nan 8.150 nan 0.000 0.452 135 K N 1.785 122.137 120.400 -0.081 0.000 2.307 135 K HA 0.275 4.594 4.320 -0.001 0.000 0.240 135 K C -0.660 175.955 176.600 0.024 0.000 1.214 135 K CA 0.228 56.492 56.287 -0.038 0.000 1.149 135 K CB -0.084 32.389 32.500 -0.044 0.000 1.668 135 K HN 0.488 nan 8.250 nan 0.000 0.314 136 S N -0.850 114.925 115.700 0.124 0.000 2.565 136 S HA 0.273 4.742 4.470 -0.001 0.000 0.269 136 S C 0.521 175.270 174.600 0.248 0.000 1.153 136 S CA -1.187 57.113 58.200 0.166 0.000 0.835 136 S CB 1.940 65.344 63.200 0.339 0.000 1.122 136 S HN 0.524 nan 8.310 nan 0.000 0.462 137 R N -0.105 120.520 120.500 0.209 0.000 2.081 137 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 137 R C 1.871 178.354 176.300 0.306 0.000 1.131 137 R CA 2.004 58.230 56.100 0.210 0.000 0.960 137 R CB -0.516 29.884 30.300 0.167 0.000 0.856 137 R HN 0.784 nan 8.270 nan 0.000 0.436 138 W N 0.806 122.236 121.300 0.216 0.000 2.302 138 W HA -0.335 4.325 4.660 -0.000 0.000 0.320 138 W C 1.899 178.549 176.519 0.218 0.000 1.241 138 W CA 2.092 59.582 57.345 0.241 0.000 1.264 138 W CB -1.046 28.638 29.460 0.374 0.000 1.154 138 W HN 0.229 nan 8.180 nan 0.000 0.483 139 Y N 1.520 121.819 120.300 -0.002 0.000 2.181 139 Y HA -0.250 4.299 4.550 -0.001 0.000 0.288 139 Y C 2.195 178.004 175.900 -0.152 0.000 1.146 139 Y CA 2.751 60.678 58.100 -0.289 0.000 1.164 139 Y CB -0.976 37.425 38.460 -0.097 0.000 0.982 139 Y HN 0.032 nan 8.280 nan 0.000 0.515 140 N N -0.594 118.180 118.700 0.122 0.000 2.244 140 N HA -0.167 4.572 4.740 -0.001 0.000 0.183 140 N C 1.631 177.107 175.510 -0.058 0.000 1.016 140 N CA 1.283 54.355 53.050 0.037 0.000 0.866 140 N CB -0.046 38.512 38.487 0.118 0.000 0.980 140 N HN 0.378 nan 8.380 nan 0.000 0.430 141 Q N -0.554 119.228 119.800 -0.030 0.000 2.123 141 Q HA 0.065 4.404 4.340 -0.001 0.000 0.196 141 Q C 0.490 176.437 176.000 -0.088 0.000 0.958 141 Q CA 1.071 56.858 55.803 -0.027 0.000 0.841 141 Q CB 0.035 28.801 28.738 0.048 0.000 0.915 141 Q HN 0.421 nan 8.270 nan 0.000 0.455 142 T N -1.675 112.777 114.554 -0.170 0.000 3.504 142 T HA 0.289 4.638 4.350 -0.001 0.000 0.286 142 T C -2.305 172.156 174.700 -0.398 0.000 1.530 142 T CA -1.567 60.412 62.100 -0.202 0.000 1.652 142 T CB 1.274 70.088 68.868 -0.089 0.000 0.895 142 T HN -0.104 nan 8.240 nan 0.000 0.674 143 P HA -0.103 nan 4.420 nan 0.000 0.215 143 P C 1.248 178.255 177.300 -0.487 0.000 1.153 143 P CA 1.123 63.795 63.100 -0.714 0.000 0.853 143 P CB 0.206 31.548 31.700 -0.597 0.000 0.788 144 N N -0.331 118.194 118.700 -0.293 0.000 2.188 144 N HA -0.124 4.615 4.740 -0.001 0.000 0.184 144 N C 2.011 177.412 175.510 -0.181 0.000 1.018 144 N CA 0.865 53.792 53.050 -0.204 0.000 0.858 144 N CB -0.652 37.750 38.487 -0.140 0.000 0.989 144 N HN 0.205 nan 8.380 nan 0.000 0.426 145 R N 0.892 121.295 120.500 -0.161 0.000 2.073 145 R HA 0.051 4.390 4.340 -0.001 0.000 0.229 145 R C 2.011 178.251 176.300 -0.101 0.000 1.120 145 R CA 1.169 57.225 56.100 -0.073 0.000 0.967 145 R CB -0.172 30.142 30.300 0.022 0.000 0.862 145 R HN 0.125 nan 8.270 nan 0.000 0.436 146 A N 1.551 124.152 122.820 -0.365 0.000 1.908 146 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 146 A C 2.013 179.465 177.584 -0.221 0.000 1.181 146 A CA 1.738 53.368 52.037 -0.679 0.000 0.627 146 A CB -0.404 17.783 19.000 -1.356 0.000 0.818 146 A HN 0.361 nan 8.150 nan 0.000 0.445 147 K N -0.705 119.597 120.400 -0.162 0.000 2.063 147 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 147 K C 2.317 178.913 176.600 -0.006 0.000 1.048 147 K CA 1.586 57.867 56.287 -0.010 0.000 0.928 147 K CB -0.200 32.271 32.500 -0.049 0.000 0.713 147 K HN 0.433 nan 8.250 nan 0.000 0.442 148 R N 0.286 120.742 120.500 -0.072 0.000 2.075 148 R HA -0.086 4.253 4.340 -0.001 0.000 0.232 148 R C 2.296 178.639 176.300 0.071 0.000 1.126 148 R CA 1.194 57.219 56.100 -0.126 0.000 0.963 148 R CB -0.341 29.703 30.300 -0.426 0.000 0.858 148 R HN 0.020 nan 8.270 nan 0.000 0.435 149 V N 1.270 121.295 119.914 0.185 0.000 2.453 149 V HA -0.184 3.935 4.120 -0.001 0.000 0.247 149 V C 2.227 178.458 176.094 0.228 0.000 1.048 149 V CA 1.479 63.921 62.300 0.237 0.000 1.049 149 V CB -0.325 31.753 31.823 0.425 0.000 0.672 149 V HN 0.255 nan 8.190 nan 0.000 0.457 150 I N 0.095 120.866 120.570 0.334 0.000 2.226 150 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 150 I C 2.507 178.772 176.117 0.247 0.000 1.100 150 I CA 1.789 63.322 61.300 0.388 0.000 1.374 150 I CB -0.548 37.644 38.000 0.321 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N -0.131 114.504 114.554 0.135 0.000 2.833 151 T HA -0.145 4.204 4.350 -0.001 0.000 0.269 151 T C 1.879 176.591 174.700 0.021 0.000 1.054 151 T CA 1.839 63.981 62.100 0.070 0.000 1.135 151 T CB -0.246 68.639 68.868 0.028 0.000 0.869 151 T HN 0.380 nan 8.240 nan 0.000 0.466 152 T N 1.526 116.079 114.554 -0.001 0.000 2.777 152 T HA -0.006 4.343 4.350 -0.001 0.000 0.266 152 T C 1.521 176.092 174.700 -0.214 0.000 1.040 152 T CA 0.944 62.953 62.100 -0.151 0.000 1.141 152 T CB -0.406 68.349 68.868 -0.187 0.000 0.868 152 T HN 0.273 nan 8.240 nan 0.000 0.444 153 F N 1.245 121.148 119.950 -0.078 0.000 2.186 153 F HA 0.133 4.660 4.527 -0.001 0.000 0.299 153 F C 2.561 178.234 175.800 -0.212 0.000 1.090 153 F CA 0.541 58.462 58.000 -0.132 0.000 1.307 153 F CB -0.387 38.645 39.000 0.053 0.000 1.019 153 F HN -0.035 nan 8.300 nan 0.000 0.489 154 R N -0.123 120.457 120.500 0.134 0.000 2.081 154 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 154 R C 2.083 178.313 176.300 -0.115 0.000 1.131 154 R CA 2.054 58.203 56.100 0.081 0.000 0.960 154 R CB -0.375 29.994 30.300 0.114 0.000 0.856 154 R HN 0.409 nan 8.270 nan 0.000 0.436 155 T N -4.615 109.845 114.554 -0.157 0.000 3.014 155 T HA 0.188 4.537 4.350 -0.001 0.000 0.250 155 T C 1.297 175.814 174.700 -0.304 0.000 1.060 155 T CA 0.512 62.499 62.100 -0.189 0.000 1.040 155 T CB 0.746 69.550 68.868 -0.106 0.000 0.971 155 T HN 0.376 nan 8.240 nan 0.000 0.497 156 G N 1.839 110.395 108.800 -0.406 0.000 2.168 156 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.257 156 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.257 156 G C 0.264 174.931 174.900 -0.388 0.000 0.997 156 G CA 0.867 45.700 45.100 -0.445 0.000 0.708 156 G HN 1.236 nan 8.290 nan 0.000 0.520 157 T N -4.654 109.701 114.554 -0.332 0.000 2.910 157 T HA 0.580 4.929 4.350 -0.001 0.000 0.287 157 T C 0.384 174.897 174.700 -0.310 0.000 1.050 157 T CA -0.488 61.440 62.100 -0.286 0.000 1.011 157 T CB 1.342 70.149 68.868 -0.101 0.000 1.195 157 T HN 0.279 nan 8.240 nan 0.000 0.540 158 W N 0.312 121.615 121.300 0.004 0.000 3.400 158 W HA 0.247 4.906 4.660 -0.001 0.000 0.347 158 W C 0.876 177.456 176.519 0.102 0.000 1.218 158 W CA -0.577 56.808 57.345 0.067 0.000 1.837 158 W CB 0.020 29.502 29.460 0.037 0.000 1.067 158 W HN 0.721 nan 8.180 nan 0.000 0.701 159 D N 0.805 121.324 120.400 0.198 0.000 2.190 159 D HA -0.215 4.424 4.640 -0.001 0.000 0.200 159 D C 2.172 178.537 176.300 0.107 0.000 0.992 159 D CA 1.627 55.708 54.000 0.134 0.000 0.854 159 D CB -0.487 40.350 40.800 0.061 0.000 0.936 159 D HN 0.230 nan 8.370 nan 0.000 0.462 160 A N -0.533 122.344 122.820 0.095 0.000 2.168 160 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 160 A C 1.185 178.643 177.584 -0.211 0.000 1.152 160 A CA 0.637 52.624 52.037 -0.082 0.000 0.716 160 A CB -0.476 18.426 19.000 -0.164 0.000 0.794 160 A HN 0.258 nan 8.150 nan 0.000 0.465 161 Y N -0.103 120.267 120.300 0.117 0.000 2.507 161 Y HA 0.246 4.795 4.550 -0.001 0.000 0.254 161 Y C 0.801 176.730 175.900 0.048 0.000 1.171 161 Y CA -0.096 58.059 58.100 0.091 0.000 1.238 161 Y CB 0.320 38.861 38.460 0.134 0.000 1.148 161 Y HN 0.152 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.486 120.400 0.143 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.338 56.287 0.085 0.000 0.838 162 K CB 0.000 32.554 32.500 0.089 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543