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 2gya_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 K N 2.559 122.989 120.400 0.050 0.000 2.234 2 K HA 0.578 4.898 4.320 0.000 0.000 0.277 2 K C -0.712 175.922 176.600 0.056 0.000 1.038 2 K CA -0.115 56.224 56.287 0.087 0.000 0.888 2 K CB 1.891 34.461 32.500 0.116 0.000 1.091 2 K HN 0.224 nan 8.250 nan 0.000 0.467 3 T N 4.581 119.185 114.554 0.082 0.000 3.233 3 T HA 0.353 4.703 4.350 0.000 0.000 0.324 3 T C -1.435 173.310 174.700 0.075 0.000 0.992 3 T CA -0.803 61.304 62.100 0.013 0.000 1.414 3 T CB -0.281 68.596 68.868 0.015 0.000 0.935 3 T HN 0.430 nan 8.240 nan 0.000 0.544 4 F N 1.812 121.769 119.950 0.012 0.000 2.508 4 F HA 0.828 5.355 4.527 0.000 0.000 0.325 4 F C 0.201 176.009 175.800 0.014 0.000 1.090 4 F CA -0.996 57.011 58.000 0.012 0.000 0.945 4 F CB 0.901 39.903 39.000 0.003 0.000 1.156 4 F HN 0.300 nan 8.300 nan 0.000 0.463 5 T N 0.829 115.481 114.554 0.162 0.000 2.874 5 T HA 0.700 5.050 4.350 0.000 0.000 0.281 5 T C 0.483 175.319 174.700 0.226 0.000 0.994 5 T CA -0.379 61.767 62.100 0.077 0.000 1.015 5 T CB 1.046 69.960 68.868 0.076 0.000 1.028 5 T HN 1.141 nan 8.240 nan 0.000 0.523 6 A N 1.987 124.884 122.820 0.127 0.000 2.536 6 A HA 0.237 4.557 4.320 0.000 0.000 0.234 6 A C 0.726 178.404 177.584 0.157 0.000 1.076 6 A CA -0.239 51.899 52.037 0.168 0.000 0.769 6 A CB -0.184 18.868 19.000 0.087 0.000 1.020 6 A HN 0.776 nan 8.150 nan 0.000 0.508 7 K N 1.708 122.186 120.400 0.130 0.000 2.412 7 K HA 0.190 4.510 4.320 0.000 0.000 0.284 7 K C -1.617 175.016 176.600 0.055 0.000 1.046 7 K CA -0.595 55.734 56.287 0.070 0.000 0.999 7 K CB 0.758 33.278 32.500 0.033 0.000 0.941 7 K HN 0.722 nan 8.250 nan 0.000 0.474 8 P HA 0.177 nan 4.420 nan 0.000 0.164 8 P C 0.002 177.339 177.300 0.061 0.000 0.925 8 P CA 0.191 63.319 63.100 0.047 0.000 0.834 8 P CB 0.797 32.514 31.700 0.029 0.000 0.777 9 E N -1.513 118.717 120.200 0.051 0.000 2.767 9 E HA 0.101 4.452 4.350 0.000 0.000 0.192 9 E C 1.111 177.735 176.600 0.039 0.000 0.938 9 E CA 0.281 56.712 56.400 0.052 0.000 1.312 9 E CB -0.557 29.175 29.700 0.053 0.000 1.072 9 E HN 0.060 nan 8.360 nan 0.000 0.511 10 T N -0.984 113.599 114.554 0.047 0.000 3.009 10 T HA 0.089 4.439 4.350 0.000 0.000 0.258 10 T C 0.660 175.404 174.700 0.073 0.000 1.063 10 T CA 0.836 62.973 62.100 0.061 0.000 1.139 10 T CB -0.144 68.769 68.868 0.074 0.000 0.890 10 T HN 0.195 nan 8.240 nan 0.000 0.471 11 V N 1.426 121.376 119.914 0.060 0.000 2.585 11 V HA 0.344 4.464 4.120 0.000 0.000 0.296 11 V C 0.451 176.578 176.094 0.055 0.000 1.035 11 V CA -0.817 61.516 62.300 0.055 0.000 1.084 11 V CB 0.374 32.224 31.823 0.044 0.000 0.953 11 V HN 0.427 nan 8.190 nan 0.000 0.483 12 K N 0.713 121.146 120.400 0.056 0.000 3.274 12 K HA -0.180 4.140 4.320 0.000 0.000 0.300 12 K C 0.563 177.203 176.600 0.066 0.000 1.230 12 K CA 1.051 57.369 56.287 0.051 0.000 0.884 12 K CB -1.285 31.238 32.500 0.039 0.000 1.242 12 K HN 0.944 nan 8.250 nan 0.000 0.467 13 R N 2.518 123.071 120.500 0.088 0.000 2.489 13 R HA -0.120 4.220 4.340 0.000 0.000 0.287 13 R C 0.859 177.211 176.300 0.088 0.000 0.902 13 R CA 0.914 57.060 56.100 0.077 0.000 1.136 13 R CB 0.098 30.487 30.300 0.148 0.000 0.872 13 R HN 0.238 nan 8.270 nan 0.000 0.421 14 D N 1.633 122.047 120.400 0.025 0.000 2.058 14 D HA 0.073 4.713 4.640 0.000 0.000 0.258 14 D C -0.124 176.271 176.300 0.160 0.000 1.192 14 D CA 0.584 54.608 54.000 0.040 0.000 0.967 14 D CB 0.388 41.222 40.800 0.057 0.000 1.217 14 D HN 0.592 nan 8.370 nan 0.000 0.515 15 W N -0.821 120.321 121.300 -0.263 0.000 3.525 15 W HA 0.266 4.926 4.660 0.000 0.000 0.307 15 W C -2.291 173.968 176.519 -0.433 0.000 1.012 15 W CA -0.536 56.761 57.345 -0.081 0.000 1.003 15 W CB -0.463 29.132 29.460 0.225 0.000 1.317 15 W HN 0.255 nan 8.180 nan 0.000 0.557 16 Y N 3.773 123.636 120.300 -0.728 0.000 2.581 16 Y HA 0.667 5.217 4.550 -0.000 0.000 0.337 16 Y C 0.283 175.408 175.900 -1.291 0.000 1.108 16 Y CA -0.756 56.848 58.100 -0.826 0.000 1.033 16 Y CB 1.603 39.863 38.460 -0.333 0.000 1.318 16 Y HN 0.452 nan 8.280 nan 0.000 0.459 17 V N -0.375 119.108 119.914 -0.717 0.000 3.181 17 V HA 1.014 5.134 4.120 0.000 0.000 0.314 17 V C -0.530 175.458 176.094 -0.177 0.000 1.173 17 V CA -0.957 61.071 62.300 -0.454 0.000 1.052 17 V CB 1.401 33.108 31.823 -0.193 0.000 1.123 17 V HN 0.858 nan 8.190 nan 0.000 0.454 18 V N -2.365 117.472 119.914 -0.129 0.000 3.112 18 V HA 0.685 4.805 4.120 0.000 0.000 0.310 18 V C -1.523 174.543 176.094 -0.046 0.000 1.364 18 V CA -0.268 61.985 62.300 -0.079 0.000 1.058 18 V CB 2.195 33.955 31.823 -0.105 0.000 1.079 18 V HN 1.053 nan 8.190 nan 0.000 0.463 19 D N 0.521 120.901 120.400 -0.034 0.000 2.590 19 D HA 0.430 5.070 4.640 0.000 0.000 0.280 19 D C 1.049 177.330 176.300 -0.032 0.000 1.197 19 D CA 0.262 54.251 54.000 -0.019 0.000 0.967 19 D CB 1.110 41.908 40.800 -0.002 0.000 0.987 19 D HN 0.997 nan 8.370 nan 0.000 0.508 20 A N 1.877 124.667 122.820 -0.050 0.000 2.093 20 A HA -0.163 4.157 4.320 0.000 0.000 0.222 20 A C 1.572 179.134 177.584 -0.035 0.000 1.162 20 A CA 1.163 53.166 52.037 -0.056 0.000 0.655 20 A CB -0.662 18.292 19.000 -0.077 0.000 0.805 20 A HN 0.499 nan 8.150 nan 0.000 0.461 21 T N 0.611 115.151 114.554 -0.022 0.000 2.761 21 T HA 0.428 4.778 4.350 0.000 0.000 0.287 21 T C 0.644 175.338 174.700 -0.009 0.000 0.931 21 T CA 0.882 62.975 62.100 -0.011 0.000 1.164 21 T CB -1.020 67.847 68.868 -0.001 0.000 0.876 21 T HN 1.908 nan 8.240 nan 0.000 0.534 22 G N 4.762 113.556 108.800 -0.009 0.000 3.255 22 G HA2 0.182 4.142 3.960 0.000 0.000 0.673 22 G HA3 0.182 4.142 3.960 0.000 0.000 0.673 22 G C -0.490 174.404 174.900 -0.010 0.000 0.995 22 G CA 0.146 45.242 45.100 -0.007 0.000 0.988 22 G HN 1.704 nan 8.290 nan 0.000 0.540 23 K N -0.067 120.327 120.400 -0.010 0.000 10.439 23 K HA 0.037 4.357 4.320 0.000 0.000 1.162 23 K C -0.266 176.326 176.600 -0.013 0.000 0.966 23 K CA 0.212 56.492 56.287 -0.011 0.000 0.717 23 K CB -1.179 31.313 32.500 -0.015 0.000 1.326 23 K HN 1.577 nan 8.250 nan 0.000 0.505 24 T N 2.898 117.444 114.554 -0.012 0.000 2.946 24 T HA 0.090 4.440 4.350 0.000 0.000 0.312 24 T C 1.538 176.227 174.700 -0.018 0.000 1.066 24 T CA 0.275 62.368 62.100 -0.012 0.000 1.138 24 T CB 0.059 68.921 68.868 -0.010 0.000 1.014 24 T HN 0.505 nan 8.240 nan 0.000 0.544 25 L N 1.984 123.197 121.223 -0.017 0.000 2.418 25 L HA 0.265 4.605 4.340 0.000 0.000 0.218 25 L C 2.061 178.918 176.870 -0.022 0.000 1.125 25 L CA 1.309 56.135 54.840 -0.024 0.000 0.835 25 L CB -2.257 39.788 42.059 -0.022 0.000 0.953 25 L HN 0.750 nan 8.230 nan 0.000 0.454 26 G N 0.796 109.587 108.800 -0.015 0.000 2.434 26 G HA2 -0.190 3.770 3.960 0.000 0.000 0.214 26 G HA3 -0.190 3.770 3.960 0.000 0.000 0.214 26 G C 1.177 176.065 174.900 -0.021 0.000 1.202 26 G CA -0.012 45.081 45.100 -0.013 0.000 0.788 26 G HN 0.218 nan 8.290 nan 0.000 0.539 27 R N 0.985 121.472 120.500 -0.022 0.000 4.902 27 R HA 0.239 4.579 4.340 0.000 0.000 0.201 27 R C 0.218 176.494 176.300 -0.039 0.000 2.020 27 R CA 0.014 56.097 56.100 -0.029 0.000 1.674 27 R CB -0.322 29.964 30.300 -0.024 0.000 1.349 27 R HN 0.325 nan 8.270 nan 0.000 0.813 28 L N -1.389 119.807 121.223 -0.045 0.000 3.679 28 L HA 0.221 4.561 4.340 0.000 0.000 0.342 28 L C 1.152 177.984 176.870 -0.063 0.000 1.170 28 L CA 0.629 55.433 54.840 -0.059 0.000 1.221 28 L CB 0.007 42.031 42.059 -0.057 0.000 1.654 28 L HN 0.177 nan 8.230 nan 0.000 0.628 29 A N 0.266 123.056 122.820 -0.049 0.000 1.874 29 A HA 0.086 4.406 4.320 0.000 0.000 0.214 29 A C 1.259 178.811 177.584 -0.053 0.000 1.189 29 A CA 1.365 53.375 52.037 -0.045 0.000 0.615 29 A CB -0.482 18.501 19.000 -0.028 0.000 0.830 29 A HN 0.384 nan 8.150 nan 0.000 0.443 30 T N 0.175 114.698 114.554 -0.052 0.000 2.698 30 T HA 0.431 4.781 4.350 0.000 0.000 0.295 30 T C -0.033 174.616 174.700 -0.085 0.000 1.007 30 T CA 0.230 62.294 62.100 -0.061 0.000 0.980 30 T CB 0.211 69.050 68.868 -0.048 0.000 1.036 30 T HN 0.522 nan 8.240 nan 0.000 0.526 31 E N -1.095 119.039 120.200 -0.109 0.000 9.216 31 E HA -0.195 4.155 4.350 0.000 0.000 0.459 31 E C 0.955 177.464 176.600 -0.153 0.000 1.406 31 E CA 0.689 57.000 56.400 -0.147 0.000 2.442 31 E CB -1.006 28.619 29.700 -0.125 0.000 1.033 31 E HN 0.730 nan 8.360 nan 0.000 0.376 32 L N -3.155 117.958 121.223 -0.184 0.000 3.419 32 L HA -0.426 3.914 4.340 0.000 0.000 0.211 32 L C 1.619 178.395 176.870 -0.157 0.000 4.425 32 L CA 2.148 56.883 54.840 -0.174 0.000 0.584 32 L CB -1.701 40.269 42.059 -0.149 0.000 3.534 32 L HN 0.825 nan 8.230 nan 0.000 0.751 33 A N 0.208 122.950 122.820 -0.129 0.000 2.235 33 A HA -0.015 4.305 4.320 0.000 0.000 0.208 33 A C 1.817 179.326 177.584 -0.124 0.000 1.172 33 A CA 1.253 53.230 52.037 -0.101 0.000 0.786 33 A CB -0.485 18.474 19.000 -0.070 0.000 0.804 33 A HN 0.682 nan 8.150 nan 0.000 0.479 34 R N -2.051 118.341 120.500 -0.180 0.000 2.437 34 R HA 0.254 4.594 4.340 0.000 0.000 0.257 34 R C 0.819 176.915 176.300 -0.340 0.000 0.927 34 R CA -0.395 55.560 56.100 -0.241 0.000 1.078 34 R CB 0.054 30.198 30.300 -0.259 0.000 1.161 34 R HN 0.106 nan 8.270 nan 0.000 0.529 35 R N 0.629 120.957 120.500 -0.288 0.000 2.276 35 R HA 0.171 4.511 4.340 0.000 0.000 0.196 35 R C 1.181 177.365 176.300 -0.192 0.000 0.961 35 R CA 0.198 56.117 56.100 -0.302 0.000 1.024 35 R CB -0.007 30.129 30.300 -0.273 0.000 0.940 35 R HN 0.177 nan 8.270 nan 0.000 0.480 36 L N 1.404 122.538 121.223 -0.149 0.000 2.226 36 L HA 0.043 4.383 4.340 0.000 0.000 0.218 36 L C 1.178 178.012 176.870 -0.059 0.000 1.162 36 L CA 0.535 55.328 54.840 -0.078 0.000 2.417 36 L CB -1.303 40.732 42.059 -0.041 0.000 2.139 36 L HN 0.110 nan 8.230 nan 0.000 1.037 37 R N 2.044 122.542 120.500 -0.004 0.000 2.540 37 R HA 0.154 4.494 4.340 0.000 0.000 0.317 37 R C 0.247 176.282 176.300 -0.442 0.000 1.233 37 R CA 0.743 56.911 56.100 0.112 0.000 1.003 37 R CB -1.511 28.945 30.300 0.261 0.000 1.034 37 R HN 0.680 nan 8.270 nan 0.000 0.483 38 G N 3.162 111.552 108.800 -0.683 0.000 2.288 38 G HA2 -0.299 3.661 3.960 0.000 0.000 0.205 38 G HA3 -0.299 3.661 3.960 0.000 0.000 0.205 38 G C 0.492 175.164 174.900 -0.379 0.000 1.071 38 G CA 0.153 44.680 45.100 -0.955 0.000 0.788 38 G HN 0.625 nan 8.290 nan 0.000 0.491 39 K N 0.589 120.839 120.400 -0.250 0.000 2.242 39 K HA -0.188 4.132 4.320 0.000 0.000 0.206 39 K C 1.040 177.476 176.600 -0.273 0.000 1.045 39 K CA 2.478 58.600 56.287 -0.274 0.000 0.930 39 K CB -0.512 31.904 32.500 -0.140 0.000 0.726 39 K HN 1.141 nan 8.250 nan 0.000 0.462 40 H N -2.143 116.826 119.070 -0.168 0.000 3.249 40 H HA -0.069 4.487 4.556 -0.000 0.000 0.239 40 H C -1.150 174.141 175.328 -0.062 0.000 1.246 40 H CA 0.138 56.110 56.048 -0.126 0.000 1.247 40 H CB -1.071 28.609 29.762 -0.136 0.000 1.208 40 H HN 0.264 nan 8.280 nan 0.000 0.350 41 K N -0.571 119.877 120.400 0.080 0.000 2.443 41 K HA 0.815 5.135 4.320 0.000 0.000 0.251 41 K C 0.146 176.798 176.600 0.088 0.000 0.972 41 K CA -0.398 55.937 56.287 0.079 0.000 0.833 41 K CB 1.342 33.896 32.500 0.090 0.000 1.317 41 K HN 0.089 nan 8.250 nan 0.000 0.441 42 A N 1.415 124.283 122.820 0.079 0.000 2.810 42 A HA 0.109 4.429 4.320 0.000 0.000 0.247 42 A C -0.480 177.167 177.584 0.105 0.000 1.576 42 A CA -0.043 52.045 52.037 0.085 0.000 1.294 42 A CB -0.775 18.260 19.000 0.058 0.000 0.976 42 A HN 0.553 nan 8.150 nan 0.000 0.631 43 E N -0.942 119.342 120.200 0.140 0.000 3.191 43 E HA 0.139 4.489 4.350 0.000 0.000 0.192 43 E C -1.243 175.487 176.600 0.218 0.000 0.972 43 E CA -0.128 56.362 56.400 0.150 0.000 1.266 43 E CB 0.058 29.833 29.700 0.124 0.000 1.076 43 E HN 0.602 nan 8.360 nan 0.000 0.462 44 Y N 0.371 120.709 120.300 0.064 0.000 2.596 44 Y HA 0.466 5.016 4.550 -0.000 0.000 0.326 44 Y C 1.192 177.131 175.900 0.065 0.000 1.167 44 Y CA -0.007 58.127 58.100 0.058 0.000 1.246 44 Y CB 1.457 39.946 38.460 0.049 0.000 1.347 44 Y HN -0.043 nan 8.280 nan 0.000 0.515 45 T N -1.840 112.408 114.554 -0.509 0.000 3.607 45 T HA 0.202 4.552 4.350 0.000 0.000 0.295 45 T C -2.353 172.178 174.700 -0.281 0.000 0.884 45 T CA 0.018 61.957 62.100 -0.270 0.000 1.041 45 T CB -0.395 68.413 68.868 -0.101 0.000 1.172 45 T HN 0.541 nan 8.240 nan 0.000 0.536 46 P HA 0.633 nan 4.420 nan 0.000 0.310 46 P C -1.198 175.994 177.300 -0.179 0.000 1.553 46 P CA -0.372 62.418 63.100 -0.516 0.000 1.179 46 P CB 2.233 33.525 31.700 -0.681 0.000 1.175 47 H N 0.392 119.332 119.070 -0.216 0.000 3.032 47 H HA 0.139 4.695 4.556 -0.000 0.000 0.202 47 H C 0.238 175.504 175.328 -0.104 0.000 0.984 47 H CA -0.003 55.963 56.048 -0.137 0.000 0.921 47 H CB 1.419 31.101 29.762 -0.134 0.000 0.990 47 H HN 0.233 nan 8.280 nan 0.000 0.622 48 V N -0.010 119.884 119.914 -0.034 0.000 3.093 48 V HA 0.390 4.510 4.120 0.000 0.000 0.320 48 V C 0.082 176.176 176.094 -0.000 0.000 1.093 48 V CA -1.079 61.188 62.300 -0.056 0.000 1.016 48 V CB 1.746 33.530 31.823 -0.065 0.000 1.096 48 V HN 0.048 nan 8.190 nan 0.000 0.452 49 D N 1.440 121.845 120.400 0.009 0.000 2.390 49 D HA 0.330 4.970 4.640 0.000 0.000 0.236 49 D C 1.091 177.423 176.300 0.053 0.000 1.189 49 D CA 1.044 55.065 54.000 0.035 0.000 0.887 49 D CB 1.288 42.105 40.800 0.028 0.000 1.198 49 D HN 1.078 nan 8.370 nan 0.000 0.444 50 T N -3.776 110.814 114.554 0.060 0.000 3.367 50 T HA 0.142 4.492 4.350 0.000 0.000 0.273 50 T C 1.246 175.947 174.700 0.002 0.000 0.879 50 T CA 0.176 62.313 62.100 0.061 0.000 0.952 50 T CB -0.670 68.281 68.868 0.139 0.000 1.236 50 T HN 0.491 nan 8.240 nan 0.000 0.532 51 G N 2.537 111.340 108.800 0.006 0.000 2.904 51 G HA2 0.045 4.005 3.960 0.000 0.000 0.316 51 G HA3 0.045 4.005 3.960 0.000 0.000 0.316 51 G C -0.464 174.362 174.900 -0.122 0.000 0.294 51 G CA 0.551 45.633 45.100 -0.030 0.000 1.212 51 G HN 0.590 nan 8.290 nan 0.000 0.207 52 D N 2.249 122.566 120.400 -0.137 0.000 2.441 52 D HA 0.328 4.968 4.640 0.000 0.000 0.221 52 D C 0.721 176.903 176.300 -0.198 0.000 1.156 52 D CA -0.537 53.314 54.000 -0.248 0.000 0.896 52 D CB -0.083 40.692 40.800 -0.043 0.000 1.028 52 D HN 0.460 nan 8.370 nan 0.000 0.509 53 Y N 3.048 123.378 120.300 0.049 0.000 2.916 53 Y HA 0.050 4.600 4.550 -0.000 0.000 0.344 53 Y C 0.558 176.354 175.900 -0.174 0.000 1.282 53 Y CA -0.852 57.246 58.100 -0.003 0.000 1.604 53 Y CB -0.989 37.530 38.460 0.099 0.000 1.207 53 Y HN 0.197 nan 8.280 nan 0.000 0.561 54 I N 1.813 122.326 120.570 -0.096 0.000 2.947 54 I HA 0.749 4.919 4.170 0.000 0.000 0.314 54 I C -0.605 175.309 176.117 -0.338 0.000 1.028 54 I CA -1.298 59.776 61.300 -0.378 0.000 1.077 54 I CB 1.915 39.730 38.000 -0.307 0.000 1.274 54 I HN 0.396 nan 8.210 nan 0.000 0.485 55 I N 2.684 122.991 120.570 -0.438 0.000 2.689 55 I HA 0.437 4.607 4.170 0.000 0.000 0.299 55 I C -0.440 175.452 176.117 -0.375 0.000 1.059 55 I CA -0.858 60.211 61.300 -0.385 0.000 1.055 55 I CB 2.165 39.956 38.000 -0.348 0.000 1.243 55 I HN 0.350 nan 8.210 nan 0.000 0.425 56 V N 5.704 125.317 119.914 -0.501 0.000 2.417 56 V HA 0.239 4.359 4.120 0.000 0.000 0.291 56 V C 0.744 176.679 176.094 -0.265 0.000 1.024 56 V CA -0.399 61.678 62.300 -0.372 0.000 0.861 56 V CB 1.737 33.325 31.823 -0.393 0.000 0.985 56 V HN 0.601 nan 8.190 nan 0.000 0.436 57 L N 4.907 126.071 121.223 -0.099 0.000 1.842 57 L HA 0.130 4.470 4.340 0.000 0.000 0.229 57 L C 1.070 177.957 176.870 0.028 0.000 1.096 57 L CA 1.401 56.247 54.840 0.010 0.000 0.859 57 L CB -0.145 41.919 42.059 0.009 0.000 0.897 57 L HN 0.909 nan 8.230 nan 0.000 0.445 58 N N -0.370 118.331 118.700 0.001 0.000 2.372 58 N HA 0.364 5.104 4.740 0.000 0.000 0.291 58 N C -0.480 175.019 175.510 -0.019 0.000 1.024 58 N CA 0.136 53.190 53.050 0.006 0.000 0.873 58 N CB 1.726 40.214 38.487 0.002 0.000 1.206 58 N HN 0.439 nan 8.380 nan 0.000 0.486 59 A N 1.245 124.054 122.820 -0.018 0.000 2.503 59 A HA 0.073 4.393 4.320 0.000 0.000 0.263 59 A C 1.016 178.583 177.584 -0.029 0.000 1.258 59 A CA -0.108 51.906 52.037 -0.038 0.000 0.936 59 A CB -0.113 18.852 19.000 -0.057 0.000 1.070 59 A HN 0.816 nan 8.150 nan 0.000 0.522 60 D N -0.070 120.321 120.400 -0.015 0.000 2.259 60 D HA -0.081 4.559 4.640 0.000 0.000 0.216 60 D C 1.556 177.849 176.300 -0.012 0.000 0.961 60 D CA 0.941 54.933 54.000 -0.013 0.000 0.878 60 D CB -0.255 40.544 40.800 -0.001 0.000 1.009 60 D HN 0.170 nan 8.370 nan 0.000 0.490 61 K N 1.283 121.679 120.400 -0.007 0.000 2.283 61 K HA 0.021 4.341 4.320 0.000 0.000 0.202 61 K C 0.402 176.997 176.600 -0.009 0.000 1.048 61 K CA 0.073 56.358 56.287 -0.004 0.000 0.948 61 K CB -0.455 32.045 32.500 0.000 0.000 0.742 61 K HN -0.034 nan 8.250 nan 0.000 0.458 62 V N 2.500 122.405 119.914 -0.017 0.000 2.568 62 V HA -0.033 4.087 4.120 0.000 0.000 0.270 62 V C 0.494 176.578 176.094 -0.017 0.000 0.963 62 V CA 0.292 62.580 62.300 -0.020 0.000 1.161 62 V CB -1.281 30.523 31.823 -0.032 0.000 0.969 62 V HN 0.323 nan 8.190 nan 0.000 0.464 63 A N 5.842 128.656 122.820 -0.009 0.000 2.316 63 A HA 0.765 5.085 4.320 0.000 0.000 0.284 63 A C 0.239 177.822 177.584 -0.001 0.000 1.115 63 A CA -0.211 51.825 52.037 -0.003 0.000 0.812 63 A CB 1.231 20.234 19.000 0.005 0.000 1.064 63 A HN 1.028 nan 8.150 nan 0.000 0.489 64 V N -0.067 119.850 119.914 0.005 0.000 3.613 64 V HA 0.727 4.847 4.120 0.000 0.000 0.283 64 V C 0.791 176.897 176.094 0.020 0.000 1.052 64 V CA -0.036 62.270 62.300 0.011 0.000 0.937 64 V CB 0.006 31.839 31.823 0.017 0.000 1.241 64 V HN 1.186 nan 8.190 nan 0.000 0.429 65 T N -1.673 112.896 114.554 0.025 0.000 2.903 65 T HA 0.363 4.713 4.350 0.000 0.000 0.314 65 T C 0.798 175.518 174.700 0.033 0.000 1.078 65 T CA 0.209 62.324 62.100 0.026 0.000 1.114 65 T CB 0.570 69.453 68.868 0.027 0.000 0.987 65 T HN 1.488 nan 8.240 nan 0.000 0.548 66 G N 1.140 109.957 108.800 0.027 0.000 3.639 66 G HA2 0.251 4.211 3.960 0.000 0.000 0.279 66 G HA3 0.251 4.211 3.960 0.000 0.000 0.279 66 G C 0.561 175.479 174.900 0.030 0.000 1.312 66 G CA -0.620 44.498 45.100 0.029 0.000 1.355 66 G HN 0.748 nan 8.290 nan 0.000 0.595 67 N N -0.507 118.214 118.700 0.035 0.000 2.406 67 N HA 0.017 4.757 4.740 0.000 0.000 0.271 67 N C -0.052 175.483 175.510 0.042 0.000 0.917 67 N CA -0.028 53.041 53.050 0.032 0.000 0.905 67 N CB 0.480 38.982 38.487 0.024 0.000 1.767 67 N HN 0.032 nan 8.380 nan 0.000 0.863 68 K N 2.691 123.123 120.400 0.053 0.000 2.316 68 K HA 0.321 4.641 4.320 0.000 0.000 0.289 68 K C 0.630 177.304 176.600 0.124 0.000 1.070 68 K CA 0.203 56.533 56.287 0.073 0.000 0.928 68 K CB 1.903 34.444 32.500 0.067 0.000 1.039 68 K HN 0.252 nan 8.250 nan 0.000 0.480 69 R N 0.572 121.160 120.500 0.146 0.000 2.350 69 R HA 0.162 4.502 4.340 0.000 0.000 0.116 69 R C 0.667 177.188 176.300 0.369 0.000 1.612 69 R CA -0.427 55.847 56.100 0.290 0.000 1.379 69 R CB -0.296 30.086 30.300 0.137 0.000 1.174 69 R HN 0.314 nan 8.270 nan 0.000 0.442 70 T N 3.011 117.502 114.554 -0.106 0.000 3.658 70 T HA -0.046 4.304 4.350 0.000 0.000 0.250 70 T C 0.519 175.202 174.700 -0.028 0.000 1.060 70 T CA 0.583 62.536 62.100 -0.246 0.000 0.962 70 T CB -0.540 68.009 68.868 -0.531 0.000 1.075 70 T HN 0.433 nan 8.240 nan 0.000 0.610 71 D N 0.350 120.789 120.400 0.065 0.000 2.269 71 D HA 0.009 4.649 4.640 0.000 0.000 0.220 71 D C 0.866 177.204 176.300 0.062 0.000 0.962 71 D CA 0.385 54.412 54.000 0.045 0.000 0.884 71 D CB 0.157 40.986 40.800 0.048 0.000 1.023 71 D HN 0.180 nan 8.370 nan 0.000 0.484 72 K N 0.890 121.354 120.400 0.107 0.000 2.183 72 K HA 0.455 4.775 4.320 0.000 0.000 0.274 72 K C -1.181 175.476 176.600 0.095 0.000 1.009 72 K CA -0.575 55.772 56.287 0.099 0.000 0.888 72 K CB 1.789 34.357 32.500 0.113 0.000 1.078 72 K HN -0.104 nan 8.250 nan 0.000 0.459 73 V N 5.107 125.048 119.914 0.046 0.000 2.823 73 V HA 0.477 4.597 4.120 0.000 0.000 0.312 73 V C -1.324 174.781 176.094 0.018 0.000 1.072 73 V CA -0.954 61.304 62.300 -0.070 0.000 0.937 73 V CB 1.430 33.216 31.823 -0.062 0.000 1.013 73 V HN 0.726 nan 8.190 nan 0.000 0.430 74 Y N 1.596 122.008 120.300 0.187 0.000 2.352 74 Y HA 0.727 5.277 4.550 -0.000 0.000 0.339 74 Y C -1.051 175.085 175.900 0.393 0.000 0.992 74 Y CA -1.827 56.439 58.100 0.276 0.000 1.100 74 Y CB 0.801 39.441 38.460 0.301 0.000 1.192 74 Y HN 0.584 nan 8.280 nan 0.000 0.458 75 Y N 4.466 124.954 120.300 0.314 0.000 2.518 75 Y HA 0.402 4.952 4.550 -0.000 0.000 0.344 75 Y C -1.149 174.824 175.900 0.121 0.000 0.982 75 Y CA -0.980 57.234 58.100 0.191 0.000 1.234 75 Y CB -0.082 38.397 38.460 0.031 0.000 1.114 75 Y HN 0.738 nan 8.280 nan 0.000 0.515 76 H N 4.770 123.801 119.070 -0.064 0.000 2.587 76 H HA 0.520 5.076 4.556 0.000 0.000 0.325 76 H C -0.712 174.540 175.328 -0.127 0.000 1.012 76 H CA -0.336 55.659 56.048 -0.089 0.000 1.213 76 H CB 0.597 30.379 29.762 0.033 0.000 1.431 76 H HN 0.814 nan 8.280 nan 0.000 0.492 77 H N -0.172 118.814 119.070 -0.140 0.000 2.888 77 H HA 0.415 4.971 4.556 -0.000 0.000 0.244 77 H C -1.645 173.614 175.328 -0.115 0.000 1.398 77 H CA -0.595 55.370 56.048 -0.138 0.000 1.212 77 H CB 0.504 30.131 29.762 -0.224 0.000 1.791 77 H HN 0.666 nan 8.280 nan 0.000 0.424 78 T N -0.312 114.408 114.554 0.276 0.000 2.802 78 T HA 0.652 5.002 4.350 0.000 0.000 0.311 78 T C 0.135 174.970 174.700 0.225 0.000 1.405 78 T CA 0.813 63.014 62.100 0.169 0.000 1.016 78 T CB 0.880 69.772 68.868 0.040 0.000 1.352 78 T HN 2.168 nan 8.240 nan 0.000 0.498 79 G N 2.255 111.152 108.800 0.161 0.000 2.301 79 G HA2 0.101 4.061 3.960 0.000 0.000 0.194 79 G HA3 0.101 4.061 3.960 0.000 0.000 0.194 79 G C -0.592 174.415 174.900 0.179 0.000 1.266 79 G CA 0.041 45.247 45.100 0.176 0.000 1.210 79 G HN 1.490 nan 8.290 nan 0.000 0.524 80 H N 1.042 120.149 119.070 0.062 0.000 2.757 80 H HA 0.561 5.117 4.556 -0.000 0.000 0.370 80 H C 0.652 176.032 175.328 0.087 0.000 1.172 80 H CA 0.549 56.631 56.048 0.056 0.000 1.426 80 H CB 0.522 30.300 29.762 0.027 0.000 1.438 80 H HN 1.038 nan 8.280 nan 0.000 0.612 81 I N -2.756 117.825 120.570 0.019 0.000 2.918 81 I HA 0.499 4.669 4.170 0.000 0.000 0.316 81 I C 1.394 177.497 176.117 -0.023 0.000 1.001 81 I CA -0.345 60.953 61.300 -0.004 0.000 1.142 81 I CB 0.809 38.846 38.000 0.061 0.000 1.356 81 I HN 0.850 nan 8.210 nan 0.000 0.524 82 G N 0.867 109.668 108.800 0.001 0.000 2.249 82 G HA2 -0.004 3.956 3.960 0.000 0.000 0.273 82 G HA3 -0.004 3.956 3.960 0.000 0.000 0.273 82 G C 0.342 175.239 174.900 -0.005 0.000 1.036 82 G CA 0.574 45.683 45.100 0.015 0.000 0.824 82 G HN 1.402 nan 8.290 nan 0.000 0.504 83 G N -0.334 108.392 108.800 -0.123 0.000 2.543 83 G HA2 0.589 4.549 3.960 0.000 0.000 0.202 83 G HA3 0.589 4.549 3.960 0.000 0.000 0.202 83 G C 0.575 175.396 174.900 -0.132 0.000 1.897 83 G CA -0.056 44.979 45.100 -0.109 0.000 0.726 83 G HN 1.231 nan 8.290 nan 0.000 0.804 84 I N 0.149 120.543 120.570 -0.294 0.000 2.325 84 I HA 0.592 4.762 4.170 0.000 0.000 0.291 84 I C 0.550 176.443 176.117 -0.373 0.000 1.019 84 I CA -0.689 60.446 61.300 -0.274 0.000 1.302 84 I CB 1.993 39.822 38.000 -0.285 0.000 1.401 84 I HN 0.040 nan 8.210 nan 0.000 0.485 85 K N 2.412 122.759 120.400 -0.088 0.000 2.099 85 K HA 0.026 4.346 4.320 0.000 0.000 0.203 85 K C 0.599 177.206 176.600 0.011 0.000 1.047 85 K CA 0.465 56.838 56.287 0.144 0.000 0.963 85 K CB -0.126 32.537 32.500 0.272 0.000 0.759 85 K HN 0.721 nan 8.250 nan 0.000 0.451 86 Q N -0.061 119.743 119.800 0.008 0.000 2.457 86 Q HA -0.194 4.146 4.340 0.000 0.000 0.333 86 Q C -1.463 174.585 176.000 0.080 0.000 1.448 86 Q CA 0.829 56.647 55.803 0.024 0.000 0.891 86 Q CB -1.585 27.153 28.738 -0.001 0.000 1.142 86 Q HN 0.306 nan 8.270 nan 0.000 0.375 87 A N 2.214 125.094 122.820 0.100 0.000 2.540 87 A HA 0.598 4.918 4.320 0.000 0.000 0.340 87 A C 0.459 178.036 177.584 -0.011 0.000 1.424 87 A CA 0.306 52.389 52.037 0.077 0.000 0.940 87 A CB 0.387 19.462 19.000 0.126 0.000 1.149 87 A HN 0.514 nan 8.150 nan 0.000 0.505 88 T N -0.812 113.691 114.554 -0.085 0.000 2.944 88 T HA 0.664 5.014 4.350 0.000 0.000 0.284 88 T C -0.193 174.397 174.700 -0.184 0.000 1.010 88 T CA -0.643 61.436 62.100 -0.036 0.000 1.025 88 T CB 0.994 69.935 68.868 0.121 0.000 1.079 88 T HN 0.471 nan 8.240 nan 0.000 0.516 89 F N 1.264 121.142 119.950 -0.120 0.000 2.389 89 F HA 0.413 4.940 4.527 -0.000 0.000 0.337 89 F C 1.454 177.307 175.800 0.088 0.000 1.112 89 F CA -1.430 56.519 58.000 -0.085 0.000 1.192 89 F CB 1.207 40.194 39.000 -0.022 0.000 1.185 89 F HN 0.869 nan 8.300 nan 0.000 0.552 90 E N 2.170 122.049 120.200 -0.534 0.000 2.021 90 E HA -0.239 4.111 4.350 0.000 0.000 0.200 90 E C 1.181 177.378 176.600 -0.672 0.000 1.015 90 E CA 2.046 58.226 56.400 -0.367 0.000 0.824 90 E CB -0.191 29.335 29.700 -0.290 0.000 0.762 90 E HN 0.657 nan 8.360 nan 0.000 0.454 91 E N -0.726 118.630 120.200 -1.408 0.000 2.405 91 E HA -0.028 4.322 4.350 0.000 0.000 0.194 91 E C 0.858 177.278 176.600 -0.300 0.000 1.149 91 E CA 0.130 56.139 56.400 -0.652 0.000 0.933 91 E CB 0.039 29.531 29.700 -0.347 0.000 1.028 91 E HN 0.283 nan 8.360 nan 0.000 0.487 92 M N -0.750 118.695 119.600 -0.257 0.000 2.740 92 M HA 0.229 4.709 4.480 0.000 0.000 0.253 92 M C 1.377 177.684 176.300 0.011 0.000 1.341 92 M CA 0.554 55.874 55.300 0.033 0.000 1.176 92 M CB 0.141 32.851 32.600 0.183 0.000 1.310 92 M HN 0.242 nan 8.290 nan 0.000 0.531 93 I N 1.141 121.709 120.570 -0.005 0.000 3.564 93 I HA 0.016 4.186 4.170 0.000 0.000 0.294 93 I C 1.479 177.555 176.117 -0.069 0.000 1.289 93 I CA 0.400 61.689 61.300 -0.018 0.000 1.325 93 I CB -0.102 37.871 38.000 -0.044 0.000 1.039 93 I HN 0.242 nan 8.210 nan 0.000 0.474 94 A N 0.719 123.492 122.820 -0.079 0.000 2.209 94 A HA -0.162 4.158 4.320 0.000 0.000 0.212 94 A C 2.292 179.853 177.584 -0.038 0.000 1.158 94 A CA 0.594 52.588 52.037 -0.073 0.000 0.742 94 A CB -0.637 18.314 19.000 -0.082 0.000 0.790 94 A HN 0.533 nan 8.150 nan 0.000 0.472 95 R N 0.095 120.582 120.500 -0.023 0.000 2.211 95 R HA -0.177 4.163 4.340 0.000 0.000 0.240 95 R C 1.611 177.905 176.300 -0.010 0.000 1.144 95 R CA 1.283 57.379 56.100 -0.007 0.000 0.992 95 R CB -0.198 30.103 30.300 0.003 0.000 0.869 95 R HN 0.639 nan 8.270 nan 0.000 0.462 96 R N 0.622 121.108 120.500 -0.023 0.000 0.587 96 R HA 0.063 4.403 4.340 0.000 0.000 0.048 96 R C -1.831 174.462 176.300 -0.012 0.000 0.448 96 R CA -0.177 55.911 56.100 -0.020 0.000 2.164 96 R CB -1.126 29.151 30.300 -0.038 0.000 0.482 96 R HN 0.227 nan 8.270 nan 0.000 0.806 97 P HA 0.198 nan 4.420 nan 0.000 0.297 97 P C -1.251 176.038 177.300 -0.017 0.000 1.319 97 P CA 0.097 63.179 63.100 -0.031 0.000 0.810 97 P CB 1.911 33.588 31.700 -0.039 0.000 0.947 98 E N 1.701 121.884 120.200 -0.029 0.000 3.001 98 E HA 0.141 4.491 4.350 0.000 0.000 0.211 98 E C 0.165 176.747 176.600 -0.031 0.000 1.026 98 E CA 0.083 56.476 56.400 -0.013 0.000 1.614 98 E CB 0.285 29.990 29.700 0.008 0.000 1.672 98 E HN 0.260 nan 8.360 nan 0.000 0.869 99 R N 1.446 121.915 120.500 -0.051 0.000 2.575 99 R HA 0.416 4.756 4.340 0.000 0.000 0.281 99 R C -0.239 175.981 176.300 -0.135 0.000 1.272 99 R CA -0.067 55.992 56.100 -0.068 0.000 1.417 99 R CB 1.289 31.541 30.300 -0.081 0.000 1.121 99 R HN 0.158 nan 8.270 nan 0.000 0.583 100 V N 2.242 122.089 119.914 -0.111 0.000 5.564 100 V HA 0.143 4.263 4.120 0.000 0.000 0.110 100 V C 0.495 176.533 176.094 -0.093 0.000 1.126 100 V CA 0.072 62.293 62.300 -0.133 0.000 1.004 100 V CB 0.138 31.888 31.823 -0.122 0.000 1.373 100 V HN 0.509 nan 8.190 nan 0.000 0.661 101 I N 0.207 120.724 120.570 -0.088 0.000 3.607 101 I HA 0.432 4.602 4.170 0.000 0.000 0.303 101 I C 0.892 176.955 176.117 -0.089 0.000 1.261 101 I CA 1.194 62.443 61.300 -0.084 0.000 1.215 101 I CB 0.028 37.971 38.000 -0.096 0.000 1.043 101 I HN 0.466 nan 8.210 nan 0.000 0.465 102 E N 0.620 120.783 120.200 -0.061 0.000 2.653 102 E HA 0.142 4.492 4.350 0.000 0.000 0.218 102 E C 1.535 178.174 176.600 0.064 0.000 0.911 102 E CA 0.156 56.536 56.400 -0.034 0.000 1.355 102 E CB 0.250 29.904 29.700 -0.077 0.000 1.314 102 E HN 0.345 nan 8.360 nan 0.000 0.686 103 I N 0.842 121.428 120.570 0.027 0.000 2.584 103 I HA 0.204 4.374 4.170 0.000 0.000 0.255 103 I C 1.411 177.558 176.117 0.051 0.000 1.145 103 I CA 0.730 62.065 61.300 0.058 0.000 1.462 103 I CB -1.345 36.656 38.000 0.001 0.000 1.102 103 I HN 0.085 nan 8.210 nan 0.000 0.433 104 A N 0.108 122.938 122.820 0.016 0.000 2.301 104 A HA 0.374 4.694 4.320 0.000 0.000 0.287 104 A C 1.306 178.895 177.584 0.008 0.000 1.274 104 A CA 0.129 52.172 52.037 0.009 0.000 0.865 104 A CB 0.352 19.345 19.000 -0.012 0.000 1.324 104 A HN 0.156 nan 8.150 nan 0.000 0.508 105 V N -0.940 118.971 119.914 -0.006 0.000 3.919 105 V HA -0.278 3.842 4.120 0.000 0.000 0.203 105 V C 0.929 177.040 176.094 0.029 0.000 0.540 105 V CA 3.048 65.340 62.300 -0.012 0.000 0.950 105 V CB -1.525 30.270 31.823 -0.048 0.000 1.024 105 V HN 1.247 nan 8.190 nan 0.000 1.096 106 K N -1.221 119.209 120.400 0.050 0.000 2.611 106 K HA 0.380 4.700 4.320 0.000 0.000 0.209 106 K C 1.614 178.241 176.600 0.046 0.000 1.658 106 K CA 0.996 57.338 56.287 0.092 0.000 1.080 106 K CB 0.082 32.665 32.500 0.138 0.000 1.430 106 K HN 0.369 nan 8.250 nan 0.000 0.596 107 G N 0.897 109.714 108.800 0.028 0.000 2.650 107 G HA2 0.086 4.046 3.960 0.000 0.000 0.214 107 G HA3 0.086 4.046 3.960 0.000 0.000 0.214 107 G C 0.026 174.930 174.900 0.006 0.000 1.136 107 G CA 0.299 45.405 45.100 0.011 0.000 0.789 107 G HN 0.159 nan 8.290 nan 0.000 0.536 108 M N 1.745 121.351 119.600 0.010 0.000 2.289 108 M HA 0.430 4.910 4.480 0.000 0.000 0.354 108 M C 0.434 176.741 176.300 0.012 0.000 1.210 108 M CA -0.315 54.988 55.300 0.006 0.000 1.174 108 M CB 1.261 33.861 32.600 -0.000 0.000 1.297 108 M HN -0.237 nan 8.290 nan 0.000 0.423 109 L N 3.220 124.448 121.223 0.009 0.000 2.347 109 L HA 0.244 4.584 4.340 0.000 0.000 0.196 109 L C -0.515 176.363 176.870 0.013 0.000 1.072 109 L CA 0.864 55.711 54.840 0.012 0.000 0.817 109 L CB -2.332 39.729 42.059 0.003 0.000 1.029 109 L HN 0.363 nan 8.230 nan 0.000 0.478 110 P HA -0.076 nan 4.420 nan 0.000 0.221 110 P C 0.377 177.675 177.300 -0.004 0.000 1.155 110 P CA 1.122 64.223 63.100 0.001 0.000 0.812 110 P CB 0.636 32.337 31.700 0.001 0.000 0.801 111 K N -0.426 119.972 120.400 -0.003 0.000 3.513 111 K HA 0.241 4.561 4.320 0.000 0.000 0.164 111 K C -0.083 176.514 176.600 -0.005 0.000 1.041 111 K CA -0.014 56.269 56.287 -0.007 0.000 0.761 111 K CB 0.321 32.816 32.500 -0.009 0.000 0.811 111 K HN 0.211 nan 8.250 nan 0.000 0.510 112 G N 3.651 112.451 108.800 -0.000 0.000 2.296 112 G HA2 -0.207 3.753 3.960 0.000 0.000 0.263 112 G HA3 -0.207 3.753 3.960 0.000 0.000 0.263 112 G C -1.907 172.995 174.900 0.003 0.000 0.887 112 G CA -0.599 44.503 45.100 0.003 0.000 1.318 112 G HN 0.291 nan 8.290 nan 0.000 0.403 113 P HA -0.155 nan 4.420 nan 0.000 0.223 113 P C 0.952 178.265 177.300 0.021 0.000 1.015 113 P CA 0.641 63.748 63.100 0.011 0.000 0.775 113 P CB -0.030 31.675 31.700 0.009 0.000 0.586 114 L N 1.118 122.361 121.223 0.033 0.000 2.827 114 L HA 0.256 4.596 4.340 0.000 0.000 0.280 114 L C 1.222 178.118 176.870 0.044 0.000 1.122 114 L CA 1.359 56.225 54.840 0.043 0.000 1.044 114 L CB -1.350 40.743 42.059 0.058 0.000 1.402 114 L HN 0.654 nan 8.230 nan 0.000 0.467 115 G N 2.854 111.676 108.800 0.037 0.000 2.529 115 G HA2 -0.030 3.930 3.960 0.000 0.000 0.174 115 G HA3 -0.030 3.930 3.960 0.000 0.000 0.174 115 G C 1.327 176.256 174.900 0.047 0.000 1.373 115 G CA 0.066 45.191 45.100 0.042 0.000 0.820 115 G HN 0.509 nan 8.290 nan 0.000 0.962 116 R N 2.020 122.535 120.500 0.026 0.000 2.096 116 R HA 0.070 4.410 4.340 0.000 0.000 0.229 116 R C 2.731 179.064 176.300 0.055 0.000 1.134 116 R CA 2.627 58.731 56.100 0.006 0.000 0.917 116 R CB -1.127 29.166 30.300 -0.010 0.000 0.832 116 R HN 0.283 nan 8.270 nan 0.000 0.430 117 A N 0.872 123.726 122.820 0.056 0.000 1.969 117 A HA -0.259 4.061 4.320 0.000 0.000 0.223 117 A C 1.561 179.214 177.584 0.116 0.000 1.218 117 A CA 1.853 53.937 52.037 0.078 0.000 0.667 117 A CB -0.876 18.161 19.000 0.061 0.000 0.826 117 A HN 0.565 nan 8.150 nan 0.000 0.472 118 M N -1.137 118.529 119.600 0.110 0.000 2.341 118 M HA 0.411 4.891 4.480 0.000 0.000 0.336 118 M C 0.001 176.438 176.300 0.228 0.000 1.489 118 M CA 0.583 55.956 55.300 0.121 0.000 1.278 118 M CB 0.014 32.662 32.600 0.079 0.000 1.657 118 M HN 0.563 nan 8.290 nan 0.000 0.455 119 F N 2.799 122.757 119.950 0.014 0.000 1.672 119 F HA 0.122 4.649 4.527 0.000 0.000 0.328 119 F C 0.664 176.477 175.800 0.021 0.000 1.159 119 F CA 0.002 58.007 58.000 0.008 0.000 1.244 119 F CB -0.064 38.940 39.000 0.007 0.000 1.831 119 F HN 0.513 nan 8.300 nan 0.000 0.230 120 R N 1.660 122.275 120.500 0.192 0.000 2.285 120 R HA 0.007 4.347 4.340 0.000 0.000 0.213 120 R C 1.570 177.902 176.300 0.054 0.000 1.068 120 R CA 0.876 57.034 56.100 0.098 0.000 1.004 120 R CB -0.173 30.235 30.300 0.180 0.000 0.873 120 R HN 0.216 nan 8.270 nan 0.000 0.467 121 K N 1.228 121.671 120.400 0.071 0.000 1.965 121 K HA -0.080 4.240 4.320 0.000 0.000 0.218 121 K C 1.415 178.066 176.600 0.086 0.000 1.048 121 K CA 0.890 57.257 56.287 0.133 0.000 0.960 121 K CB -0.693 31.852 32.500 0.074 0.000 0.732 121 K HN 0.136 nan 8.250 nan 0.000 0.444 122 L N 0.561 121.751 121.223 -0.055 0.000 2.476 122 L HA 0.327 4.667 4.340 0.000 0.000 0.264 122 L C -0.079 176.666 176.870 -0.208 0.000 1.224 122 L CA -0.024 54.730 54.840 -0.144 0.000 0.821 122 L CB -0.552 41.380 42.059 -0.212 0.000 1.101 122 L HN 0.045 nan 8.230 nan 0.000 0.488 123 K N 1.855 122.103 120.400 -0.254 0.000 2.701 123 K HA 0.411 4.731 4.320 0.000 0.000 0.212 123 K C -1.027 175.260 176.600 -0.522 0.000 1.035 123 K CA -0.518 55.618 56.287 -0.251 0.000 1.048 123 K CB 0.562 33.042 32.500 -0.034 0.000 1.234 123 K HN 0.633 nan 8.250 nan 0.000 0.540 124 V N 2.177 121.845 119.914 -0.409 0.000 2.572 124 V HA 0.658 4.778 4.120 0.000 0.000 0.291 124 V C -0.725 175.212 176.094 -0.261 0.000 1.039 124 V CA 0.046 62.098 62.300 -0.414 0.000 1.055 124 V CB -0.528 31.143 31.823 -0.253 0.000 0.969 124 V HN 0.621 nan 8.190 nan 0.000 0.482 125 Y N 1.802 122.053 120.300 -0.082 0.000 2.583 125 Y HA 0.799 5.349 4.550 0.000 0.000 0.330 125 Y C -0.419 175.446 175.900 -0.059 0.000 1.185 125 Y CA -1.339 56.724 58.100 -0.062 0.000 1.107 125 Y CB 0.512 38.941 38.460 -0.052 0.000 1.344 125 Y HN 0.996 nan 8.280 nan 0.000 0.463 126 A N 1.499 124.431 122.820 0.187 0.000 2.331 126 A HA 0.934 5.254 4.320 0.000 0.000 0.283 126 A C 0.649 178.288 177.584 0.092 0.000 1.142 126 A CA 0.473 52.572 52.037 0.102 0.000 0.812 126 A CB 0.208 19.234 19.000 0.044 0.000 1.074 126 A HN 2.155 nan 8.150 nan 0.000 0.497 127 G N 1.313 110.142 108.800 0.048 0.000 2.419 127 G HA2 0.344 4.304 3.960 0.000 0.000 0.061 127 G HA3 0.344 4.304 3.960 0.000 0.000 0.061 127 G C -0.312 174.534 174.900 -0.090 0.000 0.907 127 G CA 0.702 45.776 45.100 -0.044 0.000 1.174 127 G HN 1.596 nan 8.290 nan 0.000 0.468 128 N N -1.766 116.831 118.700 -0.173 0.000 3.692 128 N HA 0.046 4.786 4.740 0.000 0.000 0.331 128 N C 0.687 176.134 175.510 -0.106 0.000 1.085 128 N CA 0.323 53.297 53.050 -0.126 0.000 0.672 128 N CB -0.239 38.165 38.487 -0.140 0.000 3.678 128 N HN 0.279 nan 8.380 nan 0.000 0.490 129 E N 0.963 121.106 120.200 -0.096 0.000 2.028 129 E HA -0.129 4.221 4.350 0.000 0.000 0.191 129 E C 1.433 178.040 176.600 0.012 0.000 0.988 129 E CA 1.754 58.161 56.400 0.011 0.000 0.799 129 E CB -0.846 28.890 29.700 0.060 0.000 0.755 129 E HN 0.707 nan 8.360 nan 0.000 0.447 130 H N -0.367 118.726 119.070 0.039 0.000 2.562 130 H HA 0.167 4.723 4.556 0.000 0.000 0.274 130 H C 0.530 175.849 175.328 -0.015 0.000 1.038 130 H CA 0.509 56.563 56.048 0.009 0.000 1.161 130 H CB -0.204 29.553 29.762 -0.009 0.000 1.318 130 H HN 0.026 nan 8.280 nan 0.000 0.617 131 N N 0.069 118.687 118.700 -0.137 0.000 2.432 131 N HA -0.105 4.635 4.740 0.000 0.000 0.174 131 N C 1.604 177.058 175.510 -0.094 0.000 1.037 131 N CA 0.249 53.178 53.050 -0.203 0.000 0.892 131 N CB -0.154 38.242 38.487 -0.151 0.000 1.049 131 N HN 0.305 nan 8.380 nan 0.000 0.442 132 H N 0.622 119.711 119.070 0.033 0.000 2.556 132 H HA 0.314 4.870 4.556 0.000 0.000 0.268 132 H C 1.483 176.830 175.328 0.030 0.000 0.996 132 H CA 0.440 56.568 56.048 0.133 0.000 1.157 132 H CB -0.241 29.624 29.762 0.171 0.000 1.355 132 H HN 0.177 nan 8.280 nan 0.000 0.597 133 A N 0.962 123.851 122.820 0.114 0.000 1.892 133 A HA -0.039 4.281 4.320 0.000 0.000 0.218 133 A C 1.756 179.358 177.584 0.030 0.000 1.188 133 A CA 1.130 53.187 52.037 0.033 0.000 0.631 133 A CB -1.048 17.964 19.000 0.019 0.000 0.822 133 A HN 0.533 nan 8.150 nan 0.000 0.447 134 A N -1.595 121.242 122.820 0.027 0.000 2.466 134 A HA 0.438 4.758 4.320 0.000 0.000 0.238 134 A C 0.229 177.871 177.584 0.097 0.000 1.074 134 A CA 0.264 52.315 52.037 0.023 0.000 0.774 134 A CB -0.175 18.811 19.000 -0.023 0.000 1.015 134 A HN 0.791 nan 8.150 nan 0.000 0.498 135 Q N -1.144 118.676 119.800 0.035 0.000 2.667 135 Q HA -0.133 4.207 4.340 0.000 0.000 0.210 135 Q C -0.545 175.435 176.000 -0.034 0.000 1.417 135 Q CA 1.767 57.573 55.803 0.006 0.000 0.607 135 Q CB -1.217 27.565 28.738 0.072 0.000 0.739 135 Q HN 0.900 nan 8.270 nan 0.000 0.315 136 Q N 1.641 121.381 119.800 -0.099 0.000 2.571 136 Q HA 0.787 5.127 4.340 0.000 0.000 0.243 136 Q C -2.245 173.647 176.000 -0.181 0.000 1.055 136 Q CA -1.540 54.175 55.803 -0.148 0.000 0.815 136 Q CB 1.608 30.282 28.738 -0.106 0.000 1.151 136 Q HN 0.338 nan 8.270 nan 0.000 0.519 137 P HA 0.287 nan 4.420 nan 0.000 0.305 137 P C -0.755 176.343 177.300 -0.337 0.000 1.296 137 P CA -0.929 62.011 63.100 -0.268 0.000 1.179 137 P CB 1.474 33.008 31.700 -0.277 0.000 1.766 138 Q N -0.715 118.929 119.800 -0.261 0.000 3.541 138 Q HA 0.149 4.489 4.340 0.000 0.000 0.223 138 Q C -0.283 175.523 176.000 -0.323 0.000 1.274 138 Q CA 0.233 55.893 55.803 -0.238 0.000 1.240 138 Q CB -0.441 28.197 28.738 -0.166 0.000 1.484 138 Q HN 0.262 nan 8.270 nan 0.000 0.656 139 V N -0.132 119.651 119.914 -0.219 0.000 2.891 139 V HA 0.390 4.510 4.120 0.000 0.000 0.304 139 V C -1.496 174.584 176.094 -0.024 0.000 1.171 139 V CA -0.659 61.530 62.300 -0.185 0.000 0.943 139 V CB 1.939 33.672 31.823 -0.149 0.000 1.037 139 V HN 0.533 nan 8.190 nan 0.000 0.427 140 L N 3.280 124.571 121.223 0.114 0.000 2.563 140 L HA 0.841 5.181 4.340 0.000 0.000 0.255 140 L C -0.649 176.346 176.870 0.208 0.000 1.444 140 L CA -0.385 54.572 54.840 0.196 0.000 1.526 140 L CB 1.031 43.274 42.059 0.307 0.000 1.929 140 L HN 0.925 nan 8.230 nan 0.000 0.563 141 D N -0.264 120.257 120.400 0.201 0.000 2.729 141 D HA 0.149 4.789 4.640 0.000 0.000 0.140 141 D C -0.658 175.709 176.300 0.112 0.000 1.073 141 D CA -0.080 54.011 54.000 0.152 0.000 1.511 141 D CB 0.119 40.987 40.800 0.113 0.000 1.590 141 D HN 0.424 nan 8.370 nan 0.000 0.741 142 I N 0.000 120.631 120.570 0.102 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.341 61.300 0.069 0.000 1.566 142 I CB 0.000 38.022 38.000 0.037 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494