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 2gsw_1_B DATA FIRST_RESID 4 DATA SEQUENCE LVINGTPRKH GRTRIAASYI AALYHTDLID LSEFVLPVFN GEAEQSELLK DATA SEQUENCE VQELKQRVTK ADAIVLLSPE YHSGXSGALK NALDFLSSEQ FKYKPVALLA DATA SEQUENCE VAGGGKGGIN ALNNXRTVXR GVYANVIPKQ LVLDPVHIDV ENATVAENIK DATA SEQUENCE ESIKELVEEL SXFAKAG 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.856 176.870 -0.024 0.000 1.165 4 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 4 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 5 V N 5.218 125.113 119.914 -0.032 0.000 2.531 5 V HA 0.605 4.834 4.120 0.181 0.000 0.301 5 V C -0.361 175.705 176.094 -0.047 0.000 1.034 5 V CA -0.330 61.947 62.300 -0.038 0.000 0.865 5 V CB 1.808 33.610 31.823 -0.035 0.000 0.995 5 V HN 0.608 nan 8.190 nan 0.000 0.424 6 I N 4.020 124.561 120.570 -0.048 0.000 2.406 6 I HA 0.411 4.690 4.170 0.181 0.000 0.290 6 I C -0.234 175.850 176.117 -0.055 0.000 0.999 6 I CA -0.574 60.689 61.300 -0.062 0.000 1.124 6 I CB 1.894 39.863 38.000 -0.051 0.000 1.289 6 I HN 0.592 nan 8.210 nan 0.000 0.441 7 N N 3.952 122.621 118.700 -0.052 0.000 2.455 7 N HA 0.319 5.168 4.740 0.181 0.000 0.280 7 N C 0.771 176.250 175.510 -0.053 0.000 1.055 7 N CA -0.108 52.917 53.050 -0.042 0.000 0.961 7 N CB 1.844 40.319 38.487 -0.020 0.000 1.121 7 N HN 0.701 nan 8.380 nan 0.000 0.476 8 G N 1.399 110.153 108.800 -0.076 0.000 2.459 8 G HA2 -0.096 3.973 3.960 0.181 0.000 0.213 8 G HA3 -0.096 3.973 3.960 0.181 0.000 0.213 8 G C 0.468 175.300 174.900 -0.115 0.000 1.155 8 G CA 0.181 45.218 45.100 -0.105 0.000 0.811 8 G HN 0.603 nan 8.290 nan 0.000 0.534 9 T N 2.983 117.470 114.554 -0.110 0.000 2.792 9 T HA 0.225 4.684 4.350 0.181 0.000 0.286 9 T C -0.977 173.711 174.700 -0.019 0.000 0.970 9 T CA -0.812 61.242 62.100 -0.077 0.000 1.187 9 T CB 1.215 70.054 68.868 -0.049 0.000 0.915 9 T HN 0.060 nan 8.240 nan 0.000 0.529 10 P HA 0.065 nan 4.420 nan 0.000 0.249 10 P C -0.176 177.134 177.300 0.016 0.000 1.229 10 P CA 0.089 63.214 63.100 0.043 0.000 0.788 10 P CB 0.237 31.984 31.700 0.079 0.000 1.072 11 R N 1.028 121.504 120.500 -0.040 0.000 2.202 11 R HA 0.274 4.723 4.340 0.181 0.000 0.334 11 R C 1.078 177.270 176.300 -0.181 0.000 1.036 11 R CA -0.469 55.515 56.100 -0.194 0.000 0.878 11 R CB 0.831 30.896 30.300 -0.392 0.000 1.067 11 R HN 0.031 nan 8.270 nan 0.000 0.457 12 K N 1.383 121.748 120.400 -0.058 0.000 2.360 12 K HA -0.175 4.253 4.320 0.181 0.000 0.201 12 K C 0.460 177.101 176.600 0.068 0.000 1.046 12 K CA 1.480 57.794 56.287 0.044 0.000 0.940 12 K CB -0.141 32.431 32.500 0.120 0.000 0.748 12 K HN 0.714 nan 8.250 nan 0.000 0.465 13 H N -1.701 117.393 119.070 0.040 0.000 2.505 13 H HA 0.425 5.091 4.556 0.183 0.000 0.260 13 H C 0.105 175.456 175.328 0.038 0.000 1.232 13 H CA -0.744 55.325 56.048 0.035 0.000 0.991 13 H CB 0.320 30.099 29.762 0.028 0.000 1.729 13 H HN 0.013 nan 8.280 nan 0.000 0.561 14 G N 0.267 109.012 108.800 -0.091 0.000 2.410 14 G HA2 0.234 4.302 3.960 0.181 0.000 0.330 14 G HA3 0.234 4.302 3.960 0.181 0.000 0.330 14 G C 0.450 175.352 174.900 0.003 0.000 1.142 14 G CA -1.145 43.920 45.100 -0.058 0.000 0.902 14 G HN 0.405 nan 8.290 nan 0.000 0.491 15 R N 0.110 120.620 120.500 0.016 0.000 2.148 15 R HA -0.072 4.377 4.340 0.181 0.000 0.227 15 R C 2.413 178.718 176.300 0.008 0.000 1.103 15 R CA 1.618 57.729 56.100 0.019 0.000 0.983 15 R CB -0.226 30.088 30.300 0.023 0.000 0.874 15 R HN 0.539 nan 8.270 nan 0.000 0.451 16 T N 0.532 115.083 114.554 -0.005 0.000 2.904 16 T HA -0.101 4.357 4.350 0.181 0.000 0.267 16 T C 1.729 176.424 174.700 -0.007 0.000 1.059 16 T CA 0.891 62.980 62.100 -0.019 0.000 1.137 16 T CB -0.101 68.737 68.868 -0.049 0.000 0.879 16 T HN 0.270 nan 8.240 nan 0.000 0.467 17 R N 0.664 121.163 120.500 -0.001 0.000 2.081 17 R HA -0.022 4.427 4.340 0.181 0.000 0.235 17 R C 2.285 178.605 176.300 0.032 0.000 1.131 17 R CA 1.218 57.325 56.100 0.013 0.000 0.960 17 R CB -0.430 29.880 30.300 0.016 0.000 0.856 17 R HN 0.385 nan 8.270 nan 0.000 0.436 18 I N 0.453 121.044 120.570 0.035 0.000 2.099 18 I HA -0.290 3.989 4.170 0.181 0.000 0.239 18 I C 2.569 178.729 176.117 0.072 0.000 1.066 18 I CA 1.444 62.775 61.300 0.051 0.000 1.324 18 I CB -0.547 37.474 38.000 0.035 0.000 1.037 18 I HN 0.293 nan 8.210 nan 0.000 0.401 19 A N 0.792 123.640 122.820 0.047 0.000 1.948 19 A HA -0.245 4.183 4.320 0.181 0.000 0.220 19 A C 2.528 180.171 177.584 0.099 0.000 1.177 19 A CA 2.194 54.270 52.037 0.064 0.000 0.636 19 A CB -0.916 18.093 19.000 0.015 0.000 0.815 19 A HN 0.489 nan 8.150 nan 0.000 0.449 20 A N -0.757 122.095 122.820 0.053 0.000 1.877 20 A HA -0.077 4.352 4.320 0.181 0.000 0.216 20 A C 2.471 180.086 177.584 0.053 0.000 1.186 20 A CA 2.115 54.173 52.037 0.034 0.000 0.620 20 A CB -0.979 18.027 19.000 0.010 0.000 0.822 20 A HN 0.463 nan 8.150 nan 0.000 0.443 21 S N -1.635 114.107 115.700 0.070 0.000 2.368 21 S HA -0.170 4.408 4.470 0.181 0.000 0.225 21 S C 1.802 176.456 174.600 0.091 0.000 1.030 21 S CA 1.535 59.777 58.200 0.070 0.000 0.999 21 S CB -0.595 62.651 63.200 0.076 0.000 0.844 21 S HN 0.673 nan 8.310 nan 0.000 0.459 22 Y N 2.345 122.653 120.300 0.013 0.000 2.030 22 Y HA -0.223 4.436 4.550 0.180 0.000 0.274 22 Y C 1.968 177.889 175.900 0.034 0.000 1.153 22 Y CA 1.491 59.603 58.100 0.021 0.000 1.115 22 Y CB -0.736 37.736 38.460 0.021 0.000 0.969 22 Y HN 0.160 nan 8.280 nan 0.000 0.488 23 I N 0.392 120.965 120.570 0.005 0.000 2.091 23 I HA -0.418 3.861 4.170 0.181 0.000 0.239 23 I C 2.724 178.791 176.117 -0.084 0.000 1.061 23 I CA 1.648 62.888 61.300 -0.100 0.000 1.317 23 I CB -1.047 36.924 38.000 -0.049 0.000 1.031 23 I HN 0.413 nan 8.210 nan 0.000 0.401 24 A N 0.503 123.297 122.820 -0.044 0.000 1.948 24 A HA -0.231 4.198 4.320 0.181 0.000 0.220 24 A C 2.425 179.982 177.584 -0.045 0.000 1.177 24 A CA 2.283 54.305 52.037 -0.025 0.000 0.636 24 A CB -0.817 18.180 19.000 -0.006 0.000 0.815 24 A HN 0.523 nan 8.150 nan 0.000 0.449 25 A N -0.597 122.171 122.820 -0.085 0.000 1.831 25 A HA 0.139 4.567 4.320 0.181 0.000 0.213 25 A C 2.028 179.430 177.584 -0.303 0.000 1.223 25 A CA 1.360 53.326 52.037 -0.119 0.000 0.604 25 A CB -0.909 18.047 19.000 -0.075 0.000 0.878 25 A HN 0.892 nan 8.150 nan 0.000 0.450 26 L N -1.668 119.331 121.223 -0.373 0.000 2.197 26 L HA -0.168 4.281 4.340 0.181 0.000 0.215 26 L C 1.503 177.973 176.870 -0.667 0.000 1.095 26 L CA 1.888 56.428 54.840 -0.500 0.000 0.764 26 L CB -0.660 41.035 42.059 -0.606 0.000 0.897 26 L HN 0.473 nan 8.230 nan 0.000 0.436 27 Y N -0.871 119.111 120.300 -0.530 0.000 2.467 27 Y HA 0.250 4.909 4.550 0.182 0.000 0.250 27 Y C 0.145 175.875 175.900 -0.284 0.000 1.155 27 Y CA -0.802 57.070 58.100 -0.380 0.000 1.249 27 Y CB -0.185 38.163 38.460 -0.187 0.000 1.146 27 Y HN 0.245 nan 8.280 nan 0.000 0.524 28 H N 0.450 119.542 119.070 0.036 0.000 2.631 28 H HA -0.135 4.530 4.556 0.181 0.000 0.322 28 H C 0.203 175.554 175.328 0.038 0.000 1.035 28 H CA 1.036 57.094 56.048 0.017 0.000 1.070 28 H CB -1.728 28.029 29.762 -0.007 0.000 1.622 28 H HN 0.366 nan 8.280 nan 0.000 0.373 29 T N -2.197 112.413 114.554 0.092 0.000 2.901 29 T HA 0.365 4.824 4.350 0.181 0.000 0.293 29 T C -0.152 174.572 174.700 0.039 0.000 1.084 29 T CA -1.058 61.081 62.100 0.064 0.000 1.008 29 T CB 3.183 72.074 68.868 0.039 0.000 1.170 29 T HN 0.183 nan 8.240 nan 0.000 0.509 30 D N 0.967 121.381 120.400 0.024 0.000 2.358 30 D HA 0.317 5.066 4.640 0.181 0.000 0.258 30 D C -0.664 175.633 176.300 -0.005 0.000 1.223 30 D CA -0.394 53.613 54.000 0.011 0.000 0.886 30 D CB 0.307 41.108 40.800 0.002 0.000 1.120 30 D HN 0.532 nan 8.370 nan 0.000 0.482 31 L N 4.704 125.927 121.223 -0.000 0.000 2.325 31 L HA 0.566 5.015 4.340 0.181 0.000 0.278 31 L C -0.901 175.951 176.870 -0.030 0.000 1.023 31 L CA -0.503 54.330 54.840 -0.012 0.000 0.811 31 L CB 1.329 43.392 42.059 0.007 0.000 1.249 31 L HN 0.443 nan 8.230 nan 0.000 0.431 32 I N 4.532 125.060 120.570 -0.071 0.000 2.563 32 I HA 0.227 4.506 4.170 0.181 0.000 0.276 32 I C -0.929 175.133 176.117 -0.093 0.000 1.074 32 I CA -0.512 60.700 61.300 -0.148 0.000 1.124 32 I CB 1.304 39.106 38.000 -0.330 0.000 1.225 32 I HN 0.540 nan 8.210 nan 0.000 0.482 33 D N 5.815 126.217 120.400 0.004 0.000 2.336 33 D HA 0.097 4.846 4.640 0.181 0.000 0.249 33 D C 0.725 177.076 176.300 0.086 0.000 1.213 33 D CA -0.200 53.823 54.000 0.039 0.000 0.870 33 D CB 1.521 42.359 40.800 0.065 0.000 1.076 33 D HN 0.334 nan 8.370 nan 0.000 0.483 34 L N 3.270 124.523 121.223 0.050 0.000 2.622 34 L HA -0.062 4.387 4.340 0.181 0.000 0.233 34 L C 2.179 179.117 176.870 0.113 0.000 1.156 34 L CA 0.841 55.741 54.840 0.100 0.000 0.866 34 L CB -0.212 41.876 42.059 0.048 0.000 0.980 34 L HN 0.303 nan 8.230 nan 0.000 0.448 35 S N -0.660 115.093 115.700 0.087 0.000 2.414 35 S HA -0.104 4.475 4.470 0.181 0.000 0.227 35 S C 1.647 176.302 174.600 0.092 0.000 1.022 35 S CA 1.222 59.467 58.200 0.073 0.000 0.958 35 S CB 0.061 63.291 63.200 0.050 0.000 0.797 35 S HN 0.722 nan 8.310 nan 0.000 0.493 36 E N -0.039 120.231 120.200 0.117 0.000 2.306 36 E HA 0.169 4.628 4.350 0.181 0.000 0.201 36 E C 0.506 177.189 176.600 0.139 0.000 0.874 36 E CA -0.279 56.186 56.400 0.109 0.000 0.972 36 E CB -0.365 29.393 29.700 0.098 0.000 0.957 36 E HN 0.378 nan 8.360 nan 0.000 0.492 37 F N 3.511 123.482 119.950 0.035 0.000 2.651 37 F HA 0.218 4.847 4.527 0.171 0.000 0.347 37 F C -0.798 175.033 175.800 0.051 0.000 1.284 37 F CA -0.565 57.457 58.000 0.037 0.000 1.175 37 F CB 0.334 39.354 39.000 0.035 0.000 1.542 37 F HN -0.224 nan 8.300 nan 0.000 0.661 38 V N 6.256 126.234 119.914 0.106 0.000 2.547 38 V HA 0.452 4.681 4.120 0.181 0.000 0.299 38 V C -0.117 176.027 176.094 0.083 0.000 1.040 38 V CA -0.749 61.634 62.300 0.139 0.000 0.913 38 V CB 1.604 33.484 31.823 0.094 0.000 0.992 38 V HN 0.445 nan 8.190 nan 0.000 0.449 39 L N 4.957 126.295 121.223 0.193 0.000 2.256 39 L HA 0.737 5.185 4.340 0.181 0.000 0.261 39 L C -2.263 174.754 176.870 0.245 0.000 1.022 39 L CA -1.723 53.241 54.840 0.207 0.000 0.828 39 L CB 1.042 43.330 42.059 0.382 0.000 1.374 39 L HN 0.459 nan 8.230 nan 0.000 0.436 40 P HA 0.199 nan 4.420 nan 0.000 0.276 40 P C -0.823 176.679 177.300 0.337 0.000 1.244 40 P CA -0.412 62.834 63.100 0.245 0.000 0.801 40 P CB 1.114 32.927 31.700 0.188 0.000 1.006 41 V N 3.655 123.685 119.914 0.194 0.000 2.420 41 V HA -0.096 4.133 4.120 0.181 0.000 0.274 41 V C 0.998 177.187 176.094 0.159 0.000 1.003 41 V CA -0.007 62.372 62.300 0.133 0.000 1.092 41 V CB -1.745 30.123 31.823 0.075 0.000 1.002 41 V HN 0.489 nan 8.190 nan 0.000 0.473 42 F N 6.381 126.253 119.950 -0.131 0.000 2.547 42 F HA -0.107 4.354 4.527 -0.110 0.000 0.386 42 F C 1.047 176.858 175.800 0.019 0.000 1.031 42 F CA 0.999 58.924 58.000 -0.124 0.000 1.255 42 F CB 0.284 38.938 39.000 -0.575 0.000 0.947 42 F HN 0.784 nan 8.300 nan 0.000 0.574 43 N N 2.490 120.794 118.700 -0.660 0.000 2.081 43 N HA 0.218 5.067 4.740 0.181 0.000 0.230 43 N C 0.167 175.237 175.510 -0.732 0.000 1.351 43 N CA 0.065 52.765 53.050 -0.583 0.000 0.840 43 N CB 0.451 38.812 38.487 -0.211 0.000 1.189 43 N HN 0.975 nan 8.380 nan 0.000 0.503 44 G N 0.153 108.231 108.800 -1.204 0.000 2.415 44 G HA2 -0.209 3.860 3.960 0.181 0.000 0.283 44 G HA3 -0.209 3.860 3.960 0.181 0.000 0.283 44 G C -0.965 173.853 174.900 -0.137 0.000 1.014 44 G CA 0.226 45.016 45.100 -0.518 0.000 1.323 44 G HN 0.525 nan 8.290 nan 0.000 0.502 45 E N -0.333 119.857 120.200 -0.017 0.000 2.311 45 E HA 0.581 5.040 4.350 0.181 0.000 0.281 45 E C 1.152 177.781 176.600 0.048 0.000 0.905 45 E CA -0.380 56.025 56.400 0.009 0.000 0.778 45 E CB 1.375 31.065 29.700 -0.016 0.000 1.240 45 E HN 0.767 nan 8.360 nan 0.000 0.410 46 A N 3.660 126.504 122.820 0.040 0.000 1.882 46 A HA -0.339 4.090 4.320 0.181 0.000 0.220 46 A C 1.868 179.467 177.584 0.025 0.000 1.253 46 A CA 2.462 54.521 52.037 0.038 0.000 0.664 46 A CB -0.693 18.322 19.000 0.025 0.000 0.838 46 A HN 0.839 nan 8.150 nan 0.000 0.460 47 E N 0.032 120.240 120.200 0.013 0.000 2.114 47 E HA -0.359 4.099 4.350 0.181 0.000 0.199 47 E C 2.043 178.640 176.600 -0.005 0.000 1.008 47 E CA 1.909 58.310 56.400 0.002 0.000 0.810 47 E CB -0.874 28.826 29.700 -0.000 0.000 0.739 47 E HN 0.857 nan 8.360 nan 0.000 0.456 48 Q N 1.230 121.036 119.800 0.010 0.000 2.124 48 Q HA -0.117 4.332 4.340 0.181 0.000 0.202 48 Q C 1.925 177.893 176.000 -0.053 0.000 0.977 48 Q CA 1.944 57.747 55.803 -0.000 0.000 0.850 48 Q CB -0.071 28.712 28.738 0.075 0.000 0.901 48 Q HN 0.400 nan 8.270 nan 0.000 0.429 49 S N -0.666 115.037 115.700 0.006 0.000 2.803 49 S HA -0.030 4.549 4.470 0.181 0.000 0.226 49 S C 0.552 175.128 174.600 -0.040 0.000 0.962 49 S CA 0.677 58.871 58.200 -0.009 0.000 0.968 49 S CB 0.372 63.618 63.200 0.075 0.000 0.786 49 S HN 0.343 nan 8.310 nan 0.000 0.527 50 E N -0.675 119.493 120.200 -0.053 0.000 3.085 50 E HA 0.408 4.867 4.350 0.181 0.000 0.179 50 E C 0.050 176.616 176.600 -0.056 0.000 0.951 50 E CA -0.218 56.155 56.400 -0.045 0.000 1.326 50 E CB -0.293 29.394 29.700 -0.022 0.000 1.043 50 E HN 0.308 nan 8.360 nan 0.000 0.457 51 L N -0.022 121.149 121.223 -0.086 0.000 2.483 51 L HA 0.155 4.603 4.340 0.181 0.000 0.159 51 L C 1.589 178.411 176.870 -0.080 0.000 1.273 51 L CA 1.072 55.862 54.840 -0.083 0.000 2.526 51 L CB -0.352 41.642 42.059 -0.109 0.000 2.598 51 L HN 0.262 nan 8.230 nan 0.000 0.766 52 L N -1.864 119.302 121.223 -0.096 0.000 2.738 52 L HA 0.105 4.554 4.340 0.181 0.000 0.178 52 L C 2.141 178.944 176.870 -0.112 0.000 1.281 52 L CA -0.006 54.777 54.840 -0.096 0.000 0.864 52 L CB -0.605 41.391 42.059 -0.105 0.000 1.224 52 L HN 0.233 nan 8.230 nan 0.000 0.520 53 K N 0.569 120.860 120.400 -0.183 0.000 2.209 53 K HA -0.086 4.343 4.320 0.181 0.000 0.204 53 K C 1.870 178.477 176.600 0.012 0.000 1.048 53 K CA 0.815 56.964 56.287 -0.231 0.000 0.940 53 K CB -0.689 31.446 32.500 -0.608 0.000 0.729 53 K HN 0.049 nan 8.250 nan 0.000 0.451 54 V N 2.286 122.145 119.914 -0.092 0.000 2.252 54 V HA -0.317 3.912 4.120 0.181 0.000 0.249 54 V C 2.447 178.514 176.094 -0.044 0.000 1.056 54 V CA 2.218 64.434 62.300 -0.141 0.000 1.022 54 V CB -0.669 30.947 31.823 -0.346 0.000 0.641 54 V HN 0.505 nan 8.190 nan 0.000 0.445 55 Q N 0.554 120.331 119.800 -0.039 0.000 2.297 55 Q HA -0.231 4.217 4.340 0.181 0.000 0.204 55 Q C 1.986 178.000 176.000 0.023 0.000 0.962 55 Q CA 1.916 57.711 55.803 -0.013 0.000 0.879 55 Q CB -0.440 28.286 28.738 -0.020 0.000 0.947 55 Q HN 0.836 nan 8.270 nan 0.000 0.462 56 E N 0.853 121.093 120.200 0.067 0.000 2.072 56 E HA -0.171 4.288 4.350 0.181 0.000 0.191 56 E C 2.073 178.752 176.600 0.132 0.000 0.985 56 E CA 0.668 57.139 56.400 0.117 0.000 0.801 56 E CB -0.039 29.774 29.700 0.188 0.000 0.750 56 E HN 0.279 nan 8.360 nan 0.000 0.452 57 L N 1.690 123.031 121.223 0.196 0.000 1.989 57 L HA -0.197 4.252 4.340 0.181 0.000 0.211 57 L C 2.105 178.966 176.870 -0.015 0.000 1.071 57 L CA 2.024 56.904 54.840 0.068 0.000 0.749 57 L CB -0.378 41.759 42.059 0.131 0.000 0.890 57 L HN 0.018 nan 8.230 nan 0.000 0.431 58 K N -0.970 119.429 120.400 -0.003 0.000 2.103 58 K HA -0.232 4.196 4.320 0.181 0.000 0.207 58 K C 2.097 178.658 176.600 -0.066 0.000 1.048 58 K CA 1.883 58.142 56.287 -0.046 0.000 0.930 58 K CB -0.249 32.236 32.500 -0.025 0.000 0.716 58 K HN 0.541 nan 8.250 nan 0.000 0.444 59 Q N 0.541 120.321 119.800 -0.033 0.000 1.965 59 Q HA -0.089 4.360 4.340 0.181 0.000 0.200 59 Q C 2.169 178.139 176.000 -0.050 0.000 0.981 59 Q CA 1.349 57.132 55.803 -0.033 0.000 0.834 59 Q CB -0.057 28.677 28.738 -0.006 0.000 0.900 59 Q HN 0.226 nan 8.270 nan 0.000 0.426 60 R N -0.137 120.339 120.500 -0.040 0.000 2.139 60 R HA -0.149 4.300 4.340 0.181 0.000 0.243 60 R C 2.216 178.461 176.300 -0.091 0.000 1.145 60 R CA 1.315 57.383 56.100 -0.053 0.000 0.976 60 R CB -0.373 29.897 30.300 -0.050 0.000 0.866 60 R HN 0.127 nan 8.270 nan 0.000 0.449 61 V N -0.428 119.402 119.914 -0.140 0.000 2.302 61 V HA -0.174 4.055 4.120 0.181 0.000 0.243 61 V C 2.182 178.133 176.094 -0.238 0.000 1.036 61 V CA 2.064 64.226 62.300 -0.230 0.000 1.020 61 V CB -0.357 31.237 31.823 -0.381 0.000 0.657 61 V HN 0.333 nan 8.190 nan 0.000 0.453 62 T N -0.885 113.545 114.554 -0.206 0.000 3.155 62 T HA -0.119 4.340 4.350 0.181 0.000 0.264 62 T C 1.759 176.407 174.700 -0.086 0.000 1.160 62 T CA 1.002 63.010 62.100 -0.154 0.000 1.075 62 T CB -0.252 68.545 68.868 -0.118 0.000 0.921 62 T HN 0.302 nan 8.240 nan 0.000 0.533 63 K N 0.404 120.759 120.400 -0.075 0.000 2.313 63 K HA 0.356 4.785 4.320 0.181 0.000 0.197 63 K C 0.869 177.451 176.600 -0.030 0.000 1.061 63 K CA 0.165 56.428 56.287 -0.041 0.000 0.980 63 K CB 0.013 32.494 32.500 -0.032 0.000 0.888 63 K HN 0.317 nan 8.250 nan 0.000 0.502 64 A N 2.155 124.951 122.820 -0.039 0.000 2.462 64 A HA 0.063 4.492 4.320 0.181 0.000 0.243 64 A C 0.545 178.127 177.584 -0.003 0.000 1.076 64 A CA -0.069 51.957 52.037 -0.019 0.000 0.773 64 A CB 0.234 19.220 19.000 -0.024 0.000 1.010 64 A HN 0.280 nan 8.150 nan 0.000 0.493 65 D N 0.707 121.115 120.400 0.015 0.000 2.137 65 D HA 0.154 4.903 4.640 0.181 0.000 0.202 65 D C 0.783 177.110 176.300 0.045 0.000 0.970 65 D CA 1.966 55.985 54.000 0.031 0.000 0.837 65 D CB 0.187 41.008 40.800 0.036 0.000 0.981 65 D HN 0.692 nan 8.370 nan 0.000 0.475 66 A N 0.085 122.928 122.820 0.039 0.000 2.475 66 A HA 0.671 5.100 4.320 0.181 0.000 0.301 66 A C -0.930 176.671 177.584 0.027 0.000 1.059 66 A CA -0.554 51.508 52.037 0.042 0.000 0.710 66 A CB 1.613 20.638 19.000 0.042 0.000 1.288 66 A HN 0.019 nan 8.150 nan 0.000 0.408 67 I N 0.781 121.371 120.570 0.033 0.000 2.646 67 I HA 0.492 4.771 4.170 0.181 0.000 0.299 67 I C -0.862 175.252 176.117 -0.005 0.000 1.036 67 I CA -1.078 60.239 61.300 0.027 0.000 1.074 67 I CB 2.356 40.411 38.000 0.092 0.000 1.258 67 I HN 0.267 nan 8.210 nan 0.000 0.430 68 V N 6.045 125.942 119.914 -0.027 0.000 2.275 68 V HA 0.270 4.499 4.120 0.181 0.000 0.272 68 V C -0.387 175.678 176.094 -0.049 0.000 1.028 68 V CA -0.521 61.746 62.300 -0.056 0.000 0.810 68 V CB 1.251 33.025 31.823 -0.081 0.000 1.043 68 V HN 0.359 nan 8.190 nan 0.000 0.453 69 L N 6.743 127.934 121.223 -0.053 0.000 2.278 69 L HA 0.555 5.004 4.340 0.181 0.000 0.287 69 L C -0.569 176.256 176.870 -0.075 0.000 1.072 69 L CA 0.224 55.029 54.840 -0.059 0.000 0.819 69 L CB 0.898 42.913 42.059 -0.072 0.000 1.176 69 L HN 0.447 nan 8.230 nan 0.000 0.435 70 L N 4.206 125.386 121.223 -0.072 0.000 2.346 70 L HA 0.750 5.198 4.340 0.181 0.000 0.276 70 L C -0.162 176.650 176.870 -0.097 0.000 1.006 70 L CA 0.003 54.796 54.840 -0.078 0.000 0.817 70 L CB 1.987 44.010 42.059 -0.061 0.000 1.272 70 L HN 0.610 nan 8.230 nan 0.000 0.421 71 S N 3.287 118.917 115.700 -0.116 0.000 2.537 71 S HA 0.773 5.352 4.470 0.181 0.000 0.270 71 S C -2.995 171.491 174.600 -0.190 0.000 1.142 71 S CA -1.077 57.024 58.200 -0.165 0.000 0.870 71 S CB 2.222 65.318 63.200 -0.174 0.000 1.112 71 S HN 0.319 nan 8.310 nan 0.000 0.466 72 P HA 0.298 nan 4.420 nan 0.000 0.279 72 P C -1.175 175.935 177.300 -0.317 0.000 1.252 72 P CA -0.382 62.554 63.100 -0.274 0.000 0.811 72 P CB 0.636 32.134 31.700 -0.336 0.000 1.035 73 E N 1.510 121.638 120.200 -0.120 0.000 2.152 73 E HA 0.175 4.634 4.350 0.181 0.000 0.285 73 E C -1.182 175.496 176.600 0.130 0.000 1.043 73 E CA -0.372 56.002 56.400 -0.044 0.000 0.839 73 E CB 0.103 29.804 29.700 0.002 0.000 1.069 73 E HN 0.417 nan 8.360 nan 0.000 0.399 74 Y N 4.335 124.580 120.300 -0.093 0.000 2.464 74 Y HA 0.179 4.834 4.550 0.175 0.000 0.326 74 Y C -0.339 175.486 175.900 -0.124 0.000 0.969 74 Y CA -1.412 56.567 58.100 -0.202 0.000 1.270 74 Y CB 0.877 39.216 38.460 -0.201 0.000 1.103 74 Y HN 0.695 nan 8.280 nan 0.000 0.491 75 H N 0.872 120.022 119.070 0.135 0.000 2.819 75 H HA -0.170 4.492 4.556 0.177 0.000 0.323 75 H C 0.594 175.952 175.328 0.050 0.000 1.243 75 H CA 0.357 56.444 56.048 0.066 0.000 1.163 75 H CB -1.813 27.981 29.762 0.053 0.000 1.493 75 H HN 0.813 nan 8.280 nan 0.000 0.434 76 S N -2.106 113.675 115.700 0.135 0.000 3.581 76 S HA -0.117 4.462 4.470 0.181 0.000 0.354 76 S C 1.090 175.722 174.600 0.054 0.000 1.059 76 S CA 1.340 59.584 58.200 0.074 0.000 1.060 76 S CB -0.924 62.312 63.200 0.060 0.000 0.908 76 S HN 1.295 nan 8.310 nan 0.000 0.475 80 G N 1.821 110.659 108.800 0.063 0.000 2.485 80 G HA2 0.019 4.088 3.960 0.181 0.000 0.221 80 G HA3 0.019 4.088 3.960 0.181 0.000 0.221 80 G C 1.379 176.295 174.900 0.026 0.000 1.115 80 G CA 1.202 46.337 45.100 0.058 0.000 0.751 80 G HN 1.456 nan 8.290 nan 0.000 0.567 81 A N 0.412 123.250 122.820 0.030 0.000 1.873 81 A HA 0.122 4.551 4.320 0.181 0.000 0.215 81 A C 2.319 179.902 177.584 -0.003 0.000 1.186 81 A CA 1.543 53.597 52.037 0.028 0.000 0.616 81 A CB -0.459 18.569 19.000 0.045 0.000 0.823 81 A HN 0.443 nan 8.150 nan 0.000 0.442 82 L N -0.289 120.910 121.223 -0.041 0.000 2.083 82 L HA -0.119 4.330 4.340 0.181 0.000 0.209 82 L C 2.214 179.048 176.870 -0.061 0.000 1.083 82 L CA 2.605 57.413 54.840 -0.053 0.000 0.752 82 L CB -0.441 41.562 42.059 -0.092 0.000 0.899 82 L HN 0.335 nan 8.230 nan 0.000 0.433 83 K N -0.101 120.258 120.400 -0.069 0.000 2.097 83 K HA -0.171 4.258 4.320 0.181 0.000 0.205 83 K C 2.032 178.562 176.600 -0.118 0.000 1.050 83 K CA 1.540 57.775 56.287 -0.086 0.000 0.938 83 K CB -0.575 31.884 32.500 -0.067 0.000 0.718 83 K HN 0.505 nan 8.250 nan 0.000 0.442 84 N N -0.058 118.580 118.700 -0.104 0.000 2.142 84 N HA -0.146 4.702 4.740 0.181 0.000 0.186 84 N C 1.488 176.817 175.510 -0.302 0.000 1.023 84 N CA 1.401 54.343 53.050 -0.181 0.000 0.852 84 N CB -0.045 38.390 38.487 -0.085 0.000 0.998 84 N HN 0.272 nan 8.380 nan 0.000 0.424 85 A N 1.153 123.916 122.820 -0.096 0.000 1.968 85 A HA 0.023 4.452 4.320 0.181 0.000 0.217 85 A C 2.312 179.916 177.584 0.032 0.000 1.169 85 A CA 0.531 52.604 52.037 0.060 0.000 0.638 85 A CB -0.431 18.645 19.000 0.125 0.000 0.812 85 A HN 0.323 nan 8.150 nan 0.000 0.446 86 L N -0.562 120.631 121.223 -0.050 0.000 2.313 86 L HA -0.088 4.361 4.340 0.181 0.000 0.214 86 L C 1.357 178.152 176.870 -0.125 0.000 1.119 86 L CA 0.706 55.528 54.840 -0.030 0.000 0.809 86 L CB -0.313 41.696 42.059 -0.083 0.000 0.933 86 L HN 0.290 nan 8.230 nan 0.000 0.449 87 D N -0.325 119.885 120.400 -0.317 0.000 2.348 87 D HA -0.102 4.647 4.640 0.181 0.000 0.216 87 D C 2.015 177.861 176.300 -0.757 0.000 0.970 87 D CA 1.088 54.741 54.000 -0.578 0.000 0.889 87 D CB 0.133 40.503 40.800 -0.716 0.000 0.912 87 D HN 0.346 nan 8.370 nan 0.000 0.524 88 F N 0.431 120.168 119.950 -0.355 0.000 2.270 88 F HA 0.056 4.773 4.527 0.317 0.000 0.295 88 F C 1.557 177.291 175.800 -0.111 0.000 1.087 88 F CA -0.031 57.839 58.000 -0.217 0.000 1.365 88 F CB 0.259 39.244 39.000 -0.024 0.000 1.056 88 F HN -0.197 nan 8.300 nan 0.000 0.506 89 L N -0.632 120.680 121.223 0.148 0.000 2.600 89 L HA 0.385 4.834 4.340 0.181 0.000 0.221 89 L C 0.418 177.352 176.870 0.106 0.000 1.197 89 L CA -0.381 54.539 54.840 0.133 0.000 0.838 89 L CB 0.682 42.874 42.059 0.221 0.000 1.474 89 L HN 0.033 nan 8.230 nan 0.000 0.514 90 S N -2.570 113.222 115.700 0.154 0.000 2.694 90 S HA 0.100 4.679 4.470 0.181 0.000 0.273 90 S C 0.415 175.133 174.600 0.196 0.000 1.180 90 S CA -0.094 58.188 58.200 0.136 0.000 0.864 90 S CB 0.703 63.940 63.200 0.062 0.000 1.198 90 S HN 0.632 nan 8.310 nan 0.000 0.499 91 S N 0.073 115.850 115.700 0.128 0.000 2.420 91 S HA -0.198 4.381 4.470 0.181 0.000 0.237 91 S C 1.400 176.054 174.600 0.089 0.000 1.023 91 S CA 1.679 59.952 58.200 0.123 0.000 0.991 91 S CB -0.920 62.299 63.200 0.032 0.000 0.792 91 S HN 0.789 nan 8.310 nan 0.000 0.488 92 E N 0.795 121.024 120.200 0.049 0.000 2.265 92 E HA -0.177 4.282 4.350 0.181 0.000 0.196 92 E C 1.422 178.014 176.600 -0.014 0.000 0.996 92 E CA 1.115 57.525 56.400 0.016 0.000 0.832 92 E CB -0.009 29.695 29.700 0.007 0.000 0.756 92 E HN 0.696 nan 8.360 nan 0.000 0.491 93 Q N -2.045 117.724 119.800 -0.052 0.000 2.189 93 Q HA 0.192 4.640 4.340 0.181 0.000 0.223 93 Q C 0.421 176.206 176.000 -0.358 0.000 0.828 93 Q CA 0.061 55.728 55.803 -0.226 0.000 0.967 93 Q CB 0.544 29.062 28.738 -0.366 0.000 1.139 93 Q HN 0.226 nan 8.270 nan 0.000 0.497 94 F N 0.204 120.167 119.950 0.021 0.000 2.711 94 F HA 0.249 4.880 4.527 0.174 0.000 0.296 94 F C 0.563 176.394 175.800 0.052 0.000 1.096 94 F CA -0.697 57.317 58.000 0.024 0.000 1.280 94 F CB 0.692 39.694 39.000 0.003 0.000 1.060 94 F HN -0.229 nan 8.300 nan 0.000 0.608 95 K N 1.206 121.747 120.400 0.234 0.000 2.427 95 K HA -0.261 4.168 4.320 0.181 0.000 0.262 95 K C -0.287 176.487 176.600 0.290 0.000 1.094 95 K CA 0.654 57.057 56.287 0.194 0.000 1.184 95 K CB -0.373 32.219 32.500 0.154 0.000 0.796 95 K HN 0.345 nan 8.250 nan 0.000 0.491 96 Y N -0.336 120.100 120.300 0.227 0.000 4.879 96 Y HA -0.368 4.292 4.550 0.183 0.000 0.235 96 Y C 0.428 176.399 175.900 0.118 0.000 0.988 96 Y CA 1.699 59.893 58.100 0.157 0.000 1.960 96 Y CB -1.424 37.123 38.460 0.146 0.000 1.534 96 Y HN 0.631 nan 8.280 nan 0.000 0.550 97 K N 2.416 122.963 120.400 0.244 0.000 2.349 97 K HA 0.229 4.658 4.320 0.181 0.000 0.288 97 K C -2.561 174.127 176.600 0.147 0.000 1.058 97 K CA -1.586 54.812 56.287 0.186 0.000 0.953 97 K CB 0.650 33.256 32.500 0.176 0.000 0.997 97 K HN -0.164 nan 8.250 nan 0.000 0.477 98 P HA -0.058 nan 4.420 nan 0.000 0.263 98 P C -1.262 176.056 177.300 0.030 0.000 1.195 98 P CA -0.080 63.060 63.100 0.066 0.000 0.762 98 P CB 0.762 32.523 31.700 0.101 0.000 0.799 99 V N 2.634 122.526 119.914 -0.037 0.000 2.925 99 V HA 0.790 5.019 4.120 0.181 0.000 0.311 99 V C -0.311 175.717 176.094 -0.111 0.000 1.104 99 V CA -0.979 61.292 62.300 -0.048 0.000 0.954 99 V CB 2.285 34.077 31.823 -0.052 0.000 1.022 99 V HN 0.519 nan 8.190 nan 0.000 0.427 100 A N 4.085 126.846 122.820 -0.098 0.000 2.332 100 A HA 0.820 5.249 4.320 0.181 0.000 0.300 100 A C -0.861 176.660 177.584 -0.106 0.000 1.153 100 A CA -0.472 51.494 52.037 -0.118 0.000 0.764 100 A CB 0.637 19.571 19.000 -0.109 0.000 1.174 100 A HN 0.789 nan 8.150 nan 0.000 0.467 101 L N 2.296 123.451 121.223 -0.114 0.000 2.371 101 L HA 0.605 5.054 4.340 0.181 0.000 0.272 101 L C -0.243 176.569 176.870 -0.097 0.000 1.124 101 L CA -0.349 54.428 54.840 -0.106 0.000 0.816 101 L CB 1.097 43.090 42.059 -0.110 0.000 1.129 101 L HN 0.719 nan 8.230 nan 0.000 0.448 102 L N 2.808 123.977 121.223 -0.091 0.000 2.580 102 L HA 0.685 5.134 4.340 0.181 0.000 0.266 102 L C -0.968 175.852 176.870 -0.083 0.000 0.955 102 L CA -0.135 54.654 54.840 -0.085 0.000 0.886 102 L CB 1.518 43.528 42.059 -0.081 0.000 1.263 102 L HN 0.735 nan 8.230 nan 0.000 0.406 103 A N 4.309 127.082 122.820 -0.078 0.000 2.340 103 A HA 0.863 5.292 4.320 0.181 0.000 0.331 103 A C -1.198 176.350 177.584 -0.060 0.000 1.140 103 A CA -0.546 51.445 52.037 -0.076 0.000 0.801 103 A CB 1.929 20.886 19.000 -0.073 0.000 1.234 103 A HN 0.429 nan 8.150 nan 0.000 0.469 104 V N 1.475 121.354 119.914 -0.058 0.000 2.378 104 V HA 0.670 4.898 4.120 0.181 0.000 0.288 104 V C 0.459 176.544 176.094 -0.014 0.000 1.016 104 V CA -0.044 62.239 62.300 -0.030 0.000 0.840 104 V CB 0.703 32.508 31.823 -0.029 0.000 0.994 104 V HN 1.246 nan 8.190 nan 0.000 0.431 105 A N 3.315 126.140 122.820 0.008 0.000 2.344 105 A HA 0.831 5.260 4.320 0.181 0.000 0.307 105 A C 0.973 178.576 177.584 0.032 0.000 1.151 105 A CA -0.149 51.901 52.037 0.022 0.000 0.842 105 A CB 1.370 20.381 19.000 0.018 0.000 1.350 105 A HN 0.997 nan 8.150 nan 0.000 0.459 106 G N -0.353 108.466 108.800 0.032 0.000 3.474 106 G HA2 0.542 4.611 3.960 0.181 0.000 0.269 106 G HA3 0.542 4.611 3.960 0.181 0.000 0.269 106 G C 0.883 175.795 174.900 0.019 0.000 1.339 106 G CA 0.934 46.049 45.100 0.026 0.000 1.258 106 G HN 2.132 nan 8.290 nan 0.000 0.560 107 G N -0.826 107.989 108.800 0.024 0.000 2.642 107 G HA2 0.341 4.410 3.960 0.181 0.000 0.231 107 G HA3 0.341 4.410 3.960 0.181 0.000 0.231 107 G C 0.936 175.846 174.900 0.018 0.000 1.338 107 G CA 0.253 45.365 45.100 0.020 0.000 0.883 107 G HN 2.198 nan 8.290 nan 0.000 0.570 108 G N -1.222 107.586 108.800 0.012 0.000 2.547 108 G HA2 -0.072 3.997 3.960 0.181 0.000 0.271 108 G HA3 -0.072 3.997 3.960 0.181 0.000 0.271 108 G C 0.831 175.740 174.900 0.015 0.000 1.209 108 G CA 1.137 46.243 45.100 0.011 0.000 0.959 108 G HN 1.517 nan 8.290 nan 0.000 0.563 109 K N 1.672 122.079 120.400 0.013 0.000 2.393 109 K HA 0.213 4.642 4.320 0.181 0.000 0.193 109 K C 1.664 178.270 176.600 0.011 0.000 1.026 109 K CA 0.808 57.102 56.287 0.011 0.000 1.064 109 K CB -0.098 32.406 32.500 0.008 0.000 0.833 109 K HN 0.863 nan 8.250 nan 0.000 0.521 110 G N -0.093 108.716 108.800 0.014 0.000 2.630 110 G HA2 0.287 4.356 3.960 0.181 0.000 0.236 110 G HA3 0.287 4.356 3.960 0.181 0.000 0.236 110 G C 0.909 175.813 174.900 0.008 0.000 1.248 110 G CA 0.551 45.659 45.100 0.014 0.000 0.844 110 G HN 0.291 nan 8.290 nan 0.000 0.588 111 G N 0.065 108.865 108.800 0.000 0.000 2.659 111 G HA2 -0.260 3.809 3.960 0.181 0.000 0.202 111 G HA3 -0.260 3.809 3.960 0.181 0.000 0.202 111 G C 1.340 176.227 174.900 -0.023 0.000 1.186 111 G CA 0.426 45.518 45.100 -0.014 0.000 0.783 111 G HN 0.544 nan 8.290 nan 0.000 0.521 112 I N 2.359 122.918 120.570 -0.018 0.000 2.208 112 I HA -0.121 4.158 4.170 0.181 0.000 0.245 112 I C 2.424 178.525 176.117 -0.026 0.000 1.097 112 I CA 1.961 63.247 61.300 -0.024 0.000 1.363 112 I CB -1.190 36.800 38.000 -0.018 0.000 1.051 112 I HN 0.290 nan 8.210 nan 0.000 0.413 113 N N 1.031 119.721 118.700 -0.017 0.000 2.244 113 N HA -0.086 4.762 4.740 0.181 0.000 0.183 113 N C 1.908 177.403 175.510 -0.025 0.000 1.016 113 N CA 1.476 54.517 53.050 -0.016 0.000 0.866 113 N CB -0.112 38.375 38.487 -0.000 0.000 0.980 113 N HN 0.371 nan 8.380 nan 0.000 0.430 114 A N 1.233 124.035 122.820 -0.030 0.000 1.873 114 A HA -0.014 4.415 4.320 0.181 0.000 0.215 114 A C 2.406 179.951 177.584 -0.064 0.000 1.186 114 A CA 0.744 52.751 52.037 -0.050 0.000 0.616 114 A CB -0.709 18.254 19.000 -0.060 0.000 0.823 114 A HN 0.169 nan 8.150 nan 0.000 0.442 115 L N 0.014 121.200 121.223 -0.062 0.000 1.989 115 L HA -0.250 4.199 4.340 0.181 0.000 0.211 115 L C 2.331 179.157 176.870 -0.073 0.000 1.071 115 L CA 1.500 56.297 54.840 -0.072 0.000 0.749 115 L CB -0.755 41.264 42.059 -0.066 0.000 0.890 115 L HN 0.386 nan 8.230 nan 0.000 0.431 116 N N 0.173 118.837 118.700 -0.061 0.000 2.205 116 N HA -0.176 4.673 4.740 0.181 0.000 0.186 116 N C 0.859 176.329 175.510 -0.066 0.000 1.015 116 N CA 0.650 53.664 53.050 -0.060 0.000 0.862 116 N CB -0.774 37.686 38.487 -0.046 0.000 0.986 116 N HN 0.466 nan 8.380 nan 0.000 0.429 120 T N 1.391 115.882 114.554 -0.104 0.000 2.759 120 T HA 0.021 4.480 4.350 0.181 0.000 0.269 120 T C 1.018 175.653 174.700 -0.109 0.000 1.042 120 T CA 1.397 63.440 62.100 -0.096 0.000 1.140 120 T CB -0.083 68.741 68.868 -0.074 0.000 0.864 120 T HN 0.005 nan 8.240 nan 0.000 0.455 124 G N 0.945 109.682 108.800 -0.105 0.000 2.432 124 G HA2 -0.130 3.938 3.960 0.181 0.000 0.219 124 G HA3 -0.130 3.938 3.960 0.181 0.000 0.219 124 G C 0.944 175.840 174.900 -0.006 0.000 1.135 124 G CA 1.285 46.352 45.100 -0.053 0.000 0.767 124 G HN 0.198 nan 8.290 nan 0.000 0.550 125 V N -4.134 115.756 119.914 -0.040 0.000 3.415 125 V HA 0.401 4.630 4.120 0.181 0.000 0.325 125 V C 1.029 177.198 176.094 0.125 0.000 1.313 125 V CA -0.760 61.558 62.300 0.031 0.000 1.228 125 V CB -1.466 30.346 31.823 -0.019 0.000 1.131 125 V HN 0.349 nan 8.190 nan 0.000 0.433 126 Y N -0.320 119.908 120.300 -0.120 0.000 4.705 126 Y HA -0.333 4.324 4.550 0.179 0.000 0.226 126 Y C 1.488 177.275 175.900 -0.188 0.000 1.039 126 Y CA 0.195 58.184 58.100 -0.186 0.000 1.968 126 Y CB -1.498 36.821 38.460 -0.235 0.000 1.614 126 Y HN 0.754 nan 8.280 nan 0.000 0.619 127 A N 0.529 123.325 122.820 -0.040 0.000 2.307 127 A HA 0.360 4.789 4.320 0.181 0.000 0.271 127 A C 0.576 178.109 177.584 -0.085 0.000 1.188 127 A CA 0.492 52.518 52.037 -0.018 0.000 0.810 127 A CB 0.083 19.034 19.000 -0.082 0.000 1.123 127 A HN 0.495 nan 8.150 nan 0.000 0.509 128 N N -0.767 117.912 118.700 -0.035 0.000 2.746 128 N HA 0.391 5.240 4.740 0.181 0.000 0.250 128 N C -1.392 174.043 175.510 -0.124 0.000 1.146 128 N CA -0.297 52.718 53.050 -0.058 0.000 0.828 128 N CB 0.843 39.357 38.487 0.046 0.000 1.158 128 N HN 0.300 nan 8.380 nan 0.000 0.519 129 V N 4.736 124.552 119.914 -0.164 0.000 2.470 129 V HA 0.202 4.431 4.120 0.181 0.000 0.276 129 V C 1.152 177.070 176.094 -0.293 0.000 1.040 129 V CA -0.752 61.427 62.300 -0.202 0.000 1.008 129 V CB -0.187 31.533 31.823 -0.172 0.000 0.990 129 V HN 0.544 nan 8.190 nan 0.000 0.477 130 I N 3.795 124.124 120.570 -0.402 0.000 2.634 130 I HA 0.266 4.544 4.170 0.181 0.000 0.284 130 I C -1.416 174.499 176.117 -0.336 0.000 1.124 130 I CA -1.422 59.508 61.300 -0.617 0.000 1.417 130 I CB 0.379 37.966 38.000 -0.687 0.000 1.396 130 I HN 0.347 nan 8.210 nan 0.000 0.571 131 P HA -0.228 nan 4.420 nan 0.000 0.215 131 P C 0.030 177.271 177.300 -0.099 0.000 1.163 131 P CA 1.517 64.543 63.100 -0.122 0.000 0.894 131 P CB -0.024 31.651 31.700 -0.041 0.000 0.791 132 K N 1.199 121.546 120.400 -0.088 0.000 2.453 132 K HA -0.024 4.405 4.320 0.181 0.000 0.280 132 K C 0.105 176.653 176.600 -0.087 0.000 1.045 132 K CA 0.491 56.739 56.287 -0.064 0.000 1.059 132 K CB -0.481 31.997 32.500 -0.037 0.000 0.901 132 K HN 0.233 nan 8.250 nan 0.000 0.475 133 Q N 3.279 123.034 119.800 -0.075 0.000 2.421 133 Q HA 0.632 5.081 4.340 0.181 0.000 0.280 133 Q C -1.586 174.369 176.000 -0.075 0.000 1.085 133 Q CA -1.314 54.439 55.803 -0.082 0.000 0.807 133 Q CB 1.644 30.332 28.738 -0.082 0.000 1.405 133 Q HN 0.399 nan 8.270 nan 0.000 0.419 134 L N 1.081 122.255 121.223 -0.082 0.000 2.350 134 L HA 0.745 5.193 4.340 0.181 0.000 0.260 134 L C -1.683 175.133 176.870 -0.090 0.000 1.015 134 L CA -0.808 53.977 54.840 -0.091 0.000 0.821 134 L CB 2.750 44.747 42.059 -0.102 0.000 1.370 134 L HN 0.678 nan 8.230 nan 0.000 0.416 135 V N 4.261 124.115 119.914 -0.101 0.000 2.577 135 V HA 0.486 4.715 4.120 0.181 0.000 0.303 135 V C -0.664 175.365 176.094 -0.108 0.000 1.042 135 V CA -0.568 61.685 62.300 -0.078 0.000 0.872 135 V CB 1.686 33.483 31.823 -0.042 0.000 0.998 135 V HN 0.537 nan 8.190 nan 0.000 0.423 136 L N 4.474 125.659 121.223 -0.064 0.000 2.298 136 L HA 0.580 5.029 4.340 0.181 0.000 0.284 136 L C -0.310 176.631 176.870 0.117 0.000 1.013 136 L CA -0.447 54.383 54.840 -0.017 0.000 0.824 136 L CB 1.327 43.365 42.059 -0.036 0.000 1.221 136 L HN 0.574 nan 8.230 nan 0.000 0.418 137 D N 3.848 124.438 120.400 0.317 0.000 2.432 137 D HA 0.226 4.975 4.640 0.181 0.000 0.258 137 D C -1.628 174.722 176.300 0.084 0.000 1.146 137 D CA -1.539 52.555 54.000 0.157 0.000 1.015 137 D CB 1.342 42.209 40.800 0.112 0.000 1.107 137 D HN 0.182 nan 8.370 nan 0.000 0.529 138 P HA -0.152 nan 4.420 nan 0.000 0.216 138 P C 1.543 178.815 177.300 -0.046 0.000 1.150 138 P CA 0.613 63.711 63.100 -0.004 0.000 0.843 138 P CB 0.253 31.948 31.700 -0.008 0.000 0.787 139 V N -0.881 118.959 119.914 -0.123 0.000 2.720 139 V HA -0.235 3.993 4.120 0.181 0.000 0.256 139 V C 1.413 177.344 176.094 -0.272 0.000 1.082 139 V CA 2.042 64.210 62.300 -0.220 0.000 1.101 139 V CB -1.159 30.471 31.823 -0.321 0.000 0.693 139 V HN 0.245 nan 8.190 nan 0.000 0.479 140 H N -0.988 118.062 119.070 -0.034 0.000 2.551 140 H HA 0.372 5.037 4.556 0.181 0.000 0.271 140 H C -0.033 175.255 175.328 -0.066 0.000 0.984 140 H CA -0.246 55.772 56.048 -0.050 0.000 1.164 140 H CB 0.452 30.184 29.762 -0.050 0.000 1.437 140 H HN 0.264 nan 8.280 nan 0.000 0.550 141 I N 1.111 121.700 120.570 0.031 0.000 2.406 141 I HA 0.084 4.363 4.170 0.181 0.000 0.290 141 I C -0.320 175.789 176.117 -0.014 0.000 0.999 141 I CA -0.783 60.518 61.300 0.001 0.000 1.124 141 I CB 1.729 39.736 38.000 0.011 0.000 1.289 141 I HN 0.098 nan 8.210 nan 0.000 0.441 142 D N 6.442 126.829 120.400 -0.022 0.000 2.524 142 D HA 0.165 4.914 4.640 0.181 0.000 0.222 142 D C 1.193 177.492 176.300 -0.002 0.000 1.142 142 D CA -0.203 53.788 54.000 -0.015 0.000 0.973 142 D CB 0.927 41.715 40.800 -0.020 0.000 1.025 142 D HN 0.265 nan 8.370 nan 0.000 0.519 143 V N 2.406 122.323 119.914 0.005 0.000 2.688 143 V HA -0.229 4.000 4.120 0.181 0.000 0.256 143 V C 2.315 178.419 176.094 0.017 0.000 1.084 143 V CA 1.249 63.559 62.300 0.017 0.000 1.103 143 V CB -0.445 31.390 31.823 0.021 0.000 0.688 143 V HN 0.377 nan 8.190 nan 0.000 0.480 144 E N 2.413 122.619 120.200 0.010 0.000 2.038 144 E HA -0.188 4.271 4.350 0.181 0.000 0.195 144 E C 1.444 178.053 176.600 0.014 0.000 1.000 144 E CA 1.823 58.229 56.400 0.010 0.000 0.803 144 E CB -0.239 29.464 29.700 0.005 0.000 0.750 144 E HN 0.820 nan 8.360 nan 0.000 0.448 145 N N -0.320 118.388 118.700 0.014 0.000 2.389 145 N HA 0.250 5.099 4.740 0.181 0.000 0.260 145 N C -0.526 175.000 175.510 0.026 0.000 1.191 145 N CA 0.424 53.486 53.050 0.020 0.000 0.885 145 N CB 0.822 39.320 38.487 0.018 0.000 1.162 145 N HN 0.210 nan 8.380 nan 0.000 0.512 146 A N -0.076 122.760 122.820 0.027 0.000 2.462 146 A HA -0.180 4.249 4.320 0.181 0.000 0.294 146 A C 0.256 177.864 177.584 0.039 0.000 1.461 146 A CA 1.543 53.601 52.037 0.035 0.000 0.765 146 A CB -2.088 16.938 19.000 0.044 0.000 1.071 146 A HN 0.577 nan 8.150 nan 0.000 0.401 147 T N -1.442 113.122 114.554 0.017 0.000 2.889 147 T HA 0.555 5.014 4.350 0.181 0.000 0.315 147 T C -0.063 174.590 174.700 -0.079 0.000 1.291 147 T CA 0.102 62.202 62.100 -0.001 0.000 1.028 147 T CB 1.376 70.260 68.868 0.026 0.000 1.235 147 T HN 1.778 nan 8.240 nan 0.000 0.491 148 V N 2.514 122.298 119.914 -0.217 0.000 2.740 148 V HA 0.756 4.985 4.120 0.181 0.000 0.303 148 V C 0.829 176.798 176.094 -0.208 0.000 1.054 148 V CA -0.393 61.742 62.300 -0.275 0.000 1.106 148 V CB -0.193 31.295 31.823 -0.558 0.000 0.957 148 V HN 1.152 nan 8.190 nan 0.000 0.486 149 A N 3.446 126.203 122.820 -0.106 0.000 2.477 149 A HA 0.270 4.698 4.320 0.181 0.000 0.246 149 A C 1.267 178.817 177.584 -0.058 0.000 1.078 149 A CA -0.168 51.833 52.037 -0.059 0.000 0.770 149 A CB 0.023 19.007 19.000 -0.026 0.000 1.011 149 A HN 1.006 nan 8.150 nan 0.000 0.494 150 E N 2.148 122.326 120.200 -0.036 0.000 2.114 150 E HA -0.302 4.157 4.350 0.181 0.000 0.199 150 E C 1.673 178.277 176.600 0.006 0.000 1.008 150 E CA 2.019 58.410 56.400 -0.014 0.000 0.810 150 E CB -0.473 29.229 29.700 0.003 0.000 0.739 150 E HN 1.001 nan 8.360 nan 0.000 0.456 151 N N 0.244 118.957 118.700 0.021 0.000 2.405 151 N HA -0.195 4.653 4.740 0.181 0.000 0.189 151 N C 1.743 177.304 175.510 0.085 0.000 1.021 151 N CA 0.932 54.013 53.050 0.051 0.000 0.891 151 N CB -0.113 38.404 38.487 0.050 0.000 0.955 151 N HN 0.110 nan 8.380 nan 0.000 0.443 152 I N 0.317 120.927 120.570 0.066 0.000 4.139 152 I HA 0.080 4.358 4.170 0.181 0.000 0.320 152 I C 1.521 177.627 176.117 -0.019 0.000 1.290 152 I CA -0.133 61.176 61.300 0.015 0.000 1.253 152 I CB 0.133 38.117 38.000 -0.027 0.000 1.122 152 I HN -0.058 nan 8.210 nan 0.000 0.421 153 K N 0.466 120.860 120.400 -0.010 0.000 2.173 153 K HA -0.284 4.145 4.320 0.181 0.000 0.207 153 K C 1.835 178.489 176.600 0.091 0.000 1.046 153 K CA 1.757 58.078 56.287 0.057 0.000 0.929 153 K CB -0.147 32.407 32.500 0.090 0.000 0.720 153 K HN 0.287 nan 8.250 nan 0.000 0.453 154 E N 1.228 121.461 120.200 0.055 0.000 2.047 154 E HA -0.120 4.339 4.350 0.181 0.000 0.191 154 E C 1.831 178.454 176.600 0.039 0.000 0.987 154 E CA 1.815 58.246 56.400 0.052 0.000 0.799 154 E CB -0.110 29.612 29.700 0.037 0.000 0.752 154 E HN 0.152 nan 8.360 nan 0.000 0.449 155 S N 0.551 116.256 115.700 0.009 0.000 2.354 155 S HA -0.180 4.399 4.470 0.181 0.000 0.219 155 S C 2.099 176.694 174.600 -0.009 0.000 1.035 155 S CA 1.551 59.740 58.200 -0.018 0.000 1.037 155 S CB -0.612 62.544 63.200 -0.073 0.000 0.956 155 S HN 0.333 nan 8.310 nan 0.000 0.428 156 I N 1.918 122.487 120.570 -0.002 0.000 2.236 156 I HA -0.308 3.970 4.170 0.181 0.000 0.249 156 I C 2.580 178.708 176.117 0.018 0.000 1.102 156 I CA 1.414 62.720 61.300 0.011 0.000 1.365 156 I CB -0.479 37.579 38.000 0.095 0.000 1.051 156 I HN 0.313 nan 8.210 nan 0.000 0.420 157 K N 1.701 122.157 120.400 0.094 0.000 1.969 157 K HA -0.247 4.182 4.320 0.181 0.000 0.216 157 K C 1.994 178.644 176.600 0.083 0.000 1.048 157 K CA 2.337 58.714 56.287 0.150 0.000 0.948 157 K CB -0.239 32.355 32.500 0.155 0.000 0.726 157 K HN 0.509 nan 8.250 nan 0.000 0.442 158 E N 0.823 121.056 120.200 0.056 0.000 2.333 158 E HA -0.200 4.259 4.350 0.181 0.000 0.198 158 E C 2.146 178.755 176.600 0.015 0.000 1.007 158 E CA 0.705 57.130 56.400 0.041 0.000 0.845 158 E CB -0.270 29.451 29.700 0.035 0.000 0.766 158 E HN 0.249 nan 8.360 nan 0.000 0.507 159 L N 1.580 122.793 121.223 -0.018 0.000 1.988 159 L HA -0.132 4.317 4.340 0.181 0.000 0.207 159 L C 2.372 179.203 176.870 -0.064 0.000 1.071 159 L CA 1.420 56.232 54.840 -0.047 0.000 0.744 159 L CB -0.523 41.492 42.059 -0.073 0.000 0.893 159 L HN -0.021 nan 8.230 nan 0.000 0.433 160 V N -0.282 119.556 119.914 -0.128 0.000 2.407 160 V HA -0.281 3.948 4.120 0.181 0.000 0.248 160 V C 2.573 178.636 176.094 -0.051 0.000 1.055 160 V CA 1.930 64.114 62.300 -0.193 0.000 1.049 160 V CB -0.777 30.705 31.823 -0.569 0.000 0.662 160 V HN 0.546 nan 8.190 nan 0.000 0.455 161 E N 0.040 120.251 120.200 0.019 0.000 2.072 161 E HA -0.256 4.203 4.350 0.181 0.000 0.191 161 E C 2.322 178.970 176.600 0.080 0.000 0.985 161 E CA 1.380 57.828 56.400 0.080 0.000 0.801 161 E CB -0.062 29.693 29.700 0.092 0.000 0.750 161 E HN 0.706 nan 8.360 nan 0.000 0.452 162 E N -0.058 120.189 120.200 0.078 0.000 2.152 162 E HA -0.181 4.278 4.350 0.181 0.000 0.192 162 E C 2.059 178.778 176.600 0.199 0.000 0.983 162 E CA 0.461 56.946 56.400 0.142 0.000 0.818 162 E CB 0.031 29.806 29.700 0.126 0.000 0.758 162 E HN 0.180 nan 8.360 nan 0.000 0.467 163 L N 1.343 122.619 121.223 0.089 0.000 1.970 163 L HA -0.129 4.320 4.340 0.181 0.000 0.212 163 L C 1.340 178.289 176.870 0.132 0.000 1.071 163 L CA 1.767 56.648 54.840 0.067 0.000 0.751 163 L CB -0.921 41.128 42.059 -0.015 0.000 0.889 163 L HN 0.112 nan 8.230 nan 0.000 0.432 167 A N 0.744 123.683 122.820 0.198 0.000 1.877 167 A HA -0.174 4.255 4.320 0.181 0.000 0.216 167 A C 2.009 179.638 177.584 0.075 0.000 1.186 167 A CA 2.160 54.271 52.037 0.122 0.000 0.620 167 A CB -0.471 18.586 19.000 0.095 0.000 0.822 167 A HN 0.384 nan 8.150 nan 0.000 0.443 168 K N -0.294 120.136 120.400 0.051 0.000 2.103 168 K HA 0.078 4.507 4.320 0.181 0.000 0.204 168 K C 2.322 178.923 176.600 0.001 0.000 1.052 168 K CA 0.844 57.144 56.287 0.022 0.000 0.945 168 K CB -0.326 32.181 32.500 0.013 0.000 0.722 168 K HN 0.417 nan 8.250 nan 0.000 0.443 169 A N 1.737 124.545 122.820 -0.020 0.000 1.873 169 A HA -0.080 4.349 4.320 0.181 0.000 0.218 169 A C 1.371 178.942 177.584 -0.021 0.000 1.193 169 A CA 1.907 53.912 52.037 -0.052 0.000 0.629 169 A CB -0.746 18.174 19.000 -0.133 0.000 0.826 169 A HN 0.413 nan 8.150 nan 0.000 0.447 170 G N 0.000 108.808 108.800 0.012 0.000 5.446 170 G HA2 0.000 4.069 3.960 0.181 0.000 0.244 170 G HA3 0.000 4.069 3.960 0.181 0.000 0.244 170 G CA 0.000 45.110 45.100 0.016 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925