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 2a5d_1_A DATA FIRST_RESID 12 DATA SEQUENCE KEMRILMLGL DAAGKTTILY KLKLGQSVTT IPTVGFNVET VTYKNVKFNV DATA SEQUENCE WDVGGQDKIR PLWRHYYTGT QGLIFVVDCA DRDRIDEARQ ELHRIINDRE DATA SEQUENCE MRDAIILIFA NKQDLPDAMK PHEIQEKLGL TRIRDRNWYV QPSCATSGDG DATA SEQUENCE LYEGLTWLTS NYK 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.543 176.600 -0.095 0.000 0.988 12 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 12 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 13 E N 1.401 121.561 120.200 -0.068 0.000 2.195 13 E HA 0.773 5.124 4.350 0.002 0.000 0.271 13 E C -0.009 176.529 176.600 -0.102 0.000 0.923 13 E CA -1.146 55.201 56.400 -0.087 0.000 0.790 13 E CB 1.920 31.607 29.700 -0.023 0.000 1.155 13 E HN 0.733 nan 8.360 nan 0.000 0.402 14 M N 0.940 120.439 119.600 -0.168 0.000 2.327 14 M HA 0.516 4.997 4.480 0.002 0.000 0.298 14 M C -0.912 175.381 176.300 -0.012 0.000 1.065 14 M CA -0.827 54.391 55.300 -0.136 0.000 0.916 14 M CB 2.271 34.731 32.600 -0.233 0.000 1.630 14 M HN 0.201 nan 8.290 nan 0.000 0.442 15 R N 3.458 123.958 120.500 0.000 0.000 2.234 15 R HA 0.556 4.897 4.340 0.002 0.000 0.324 15 R C -1.325 175.030 176.300 0.092 0.000 1.054 15 R CA -0.374 55.788 56.100 0.104 0.000 0.912 15 R CB 0.681 31.031 30.300 0.084 0.000 1.030 15 R HN 0.753 nan 8.270 nan 0.000 0.455 16 I N 5.500 126.189 120.570 0.197 0.000 2.474 16 I HA 0.291 4.462 4.170 0.002 0.000 0.294 16 I C -0.659 175.578 176.117 0.200 0.000 1.005 16 I CA -1.082 60.315 61.300 0.161 0.000 1.113 16 I CB 1.527 39.635 38.000 0.181 0.000 1.289 16 I HN 0.497 nan 8.210 nan 0.000 0.436 17 L N 7.206 128.490 121.223 0.101 0.000 2.313 17 L HA 0.578 4.919 4.340 0.002 0.000 0.283 17 L C -0.582 176.286 176.870 -0.003 0.000 1.013 17 L CA -0.403 54.480 54.840 0.071 0.000 0.816 17 L CB 1.446 43.519 42.059 0.023 0.000 1.236 17 L HN 0.649 nan 8.230 nan 0.000 0.419 18 M N 5.597 125.176 119.600 -0.035 0.000 2.072 18 M HA 0.558 5.039 4.480 0.002 0.000 0.331 18 M C -1.862 174.303 176.300 -0.226 0.000 1.004 18 M CA -0.394 54.852 55.300 -0.090 0.000 0.952 18 M CB 0.699 33.270 32.600 -0.048 0.000 1.511 18 M HN 0.476 nan 8.290 nan 0.000 0.422 19 L N 3.448 124.475 121.223 -0.328 0.000 2.257 19 L HA 1.071 5.412 4.340 0.002 0.000 0.257 19 L C 0.118 176.579 176.870 -0.682 0.000 1.033 19 L CA -0.643 53.824 54.840 -0.622 0.000 0.835 19 L CB 1.969 43.502 42.059 -0.877 0.000 1.398 19 L HN 0.832 nan 8.230 nan 0.000 0.429 20 G N -0.333 108.058 108.800 -0.682 0.000 2.350 20 G HA2 0.257 4.218 3.960 0.002 0.000 0.305 20 G HA3 0.257 4.218 3.960 0.002 0.000 0.305 20 G C -1.578 173.288 174.900 -0.057 0.000 1.479 20 G CA -1.074 43.593 45.100 -0.721 0.000 0.949 20 G HN 0.480 nan 8.290 nan 0.000 0.651 21 L N 1.265 122.480 121.223 -0.013 0.000 2.482 21 L HA 0.206 4.547 4.340 0.002 0.000 0.273 21 L C 0.939 177.850 176.870 0.068 0.000 1.228 21 L CA -0.589 54.321 54.840 0.116 0.000 0.827 21 L CB 0.228 42.340 42.059 0.088 0.000 1.099 21 L HN 0.778 nan 8.230 nan 0.000 0.494 22 D N 1.652 122.102 120.400 0.085 0.000 2.571 22 D HA 0.029 4.670 4.640 0.002 0.000 0.231 22 D C 0.780 177.093 176.300 0.022 0.000 1.133 22 D CA 0.594 54.626 54.000 0.054 0.000 0.862 22 D CB 0.891 41.719 40.800 0.047 0.000 1.179 22 D HN 0.817 nan 8.370 nan 0.000 0.474 23 A N 1.170 123.996 122.820 0.009 0.000 3.383 23 A HA -0.190 4.130 4.320 0.002 0.000 0.264 23 A C 1.699 179.269 177.584 -0.022 0.000 1.154 23 A CA 1.325 53.359 52.037 -0.005 0.000 1.179 23 A CB -2.020 16.979 19.000 -0.000 0.000 1.133 23 A HN 1.210 nan 8.150 nan 0.000 0.933 24 A N -1.153 121.646 122.820 -0.036 0.000 1.930 24 A HA 0.424 4.744 4.320 0.002 0.000 0.217 24 A C 2.595 180.138 177.584 -0.070 0.000 1.175 24 A CA 2.401 54.401 52.037 -0.062 0.000 0.627 24 A CB -0.532 18.399 19.000 -0.114 0.000 0.815 24 A HN 2.750 nan 8.150 nan 0.000 0.443 25 G N -1.673 107.086 108.800 -0.069 0.000 2.148 25 G HA2 -0.128 3.832 3.960 0.002 0.000 0.120 25 G HA3 -0.128 3.832 3.960 0.002 0.000 0.120 25 G C 0.686 175.529 174.900 -0.095 0.000 1.034 25 G CA 0.456 45.509 45.100 -0.079 0.000 0.710 25 G HN 0.401 nan 8.290 nan 0.000 0.495 26 K N -0.123 120.227 120.400 -0.083 0.000 2.002 26 K HA -0.058 4.263 4.320 0.002 0.000 0.209 26 K C 2.486 179.031 176.600 -0.092 0.000 1.048 26 K CA 1.909 58.141 56.287 -0.091 0.000 0.930 26 K CB -0.255 32.192 32.500 -0.089 0.000 0.714 26 K HN 0.273 nan 8.250 nan 0.000 0.438 27 T N 0.770 115.294 114.554 -0.049 0.000 2.821 27 T HA -0.093 4.258 4.350 0.002 0.000 0.267 27 T C 1.907 176.611 174.700 0.006 0.000 1.046 27 T CA 1.568 63.660 62.100 -0.014 0.000 1.139 27 T CB -0.301 68.607 68.868 0.067 0.000 0.871 27 T HN 0.272 nan 8.240 nan 0.000 0.454 28 T N 2.355 116.900 114.554 -0.015 0.000 2.684 28 T HA -0.026 4.325 4.350 0.002 0.000 0.267 28 T C 1.956 176.606 174.700 -0.083 0.000 1.036 28 T CA 1.028 63.114 62.100 -0.023 0.000 1.148 28 T CB -0.445 68.392 68.868 -0.052 0.000 0.863 28 T HN 0.325 nan 8.240 nan 0.000 0.436 29 I N 0.504 120.982 120.570 -0.154 0.000 2.127 29 I HA -0.173 3.998 4.170 0.002 0.000 0.241 29 I C 2.358 178.337 176.117 -0.230 0.000 1.075 29 I CA 0.959 62.119 61.300 -0.233 0.000 1.334 29 I CB -0.411 37.420 38.000 -0.281 0.000 1.040 29 I HN 0.158 nan 8.210 nan 0.000 0.405 30 L N 0.183 121.252 121.223 -0.257 0.000 1.989 30 L HA -0.264 4.076 4.340 0.002 0.000 0.211 30 L C 2.304 178.905 176.870 -0.448 0.000 1.071 30 L CA 2.138 56.740 54.840 -0.395 0.000 0.749 30 L CB -0.799 40.920 42.059 -0.567 0.000 0.890 30 L HN 0.172 nan 8.230 nan 0.000 0.431 31 Y N -0.916 119.336 120.300 -0.080 0.000 2.475 31 Y HA -0.072 4.479 4.550 0.002 0.000 0.289 31 Y C 2.465 178.329 175.900 -0.061 0.000 1.121 31 Y CA 1.000 59.062 58.100 -0.063 0.000 1.257 31 Y CB -0.487 37.940 38.460 -0.055 0.000 1.026 31 Y HN 0.171 nan 8.280 nan 0.000 0.555 32 K N 0.903 121.309 120.400 0.009 0.000 2.057 32 K HA -0.114 4.207 4.320 0.002 0.000 0.207 32 K C 1.732 178.311 176.600 -0.035 0.000 1.049 32 K CA 1.408 57.681 56.287 -0.022 0.000 0.931 32 K CB -0.608 31.843 32.500 -0.081 0.000 0.714 32 K HN 0.299 nan 8.250 nan 0.000 0.440 33 L N 0.091 121.240 121.223 -0.122 0.000 2.027 33 L HA -0.137 4.204 4.340 0.002 0.000 0.206 33 L C 2.399 179.259 176.870 -0.016 0.000 1.074 33 L CA 1.339 56.097 54.840 -0.137 0.000 0.745 33 L CB -0.457 41.440 42.059 -0.270 0.000 0.898 33 L HN 0.149 nan 8.230 nan 0.000 0.433 34 K N 0.821 121.207 120.400 -0.023 0.000 2.007 34 K HA -0.065 4.256 4.320 0.002 0.000 0.206 34 K C 1.766 178.420 176.600 0.090 0.000 1.047 34 K CA 1.609 57.919 56.287 0.039 0.000 0.937 34 K CB -0.182 32.340 32.500 0.037 0.000 0.718 34 K HN 0.181 nan 8.250 nan 0.000 0.438 35 L N -1.289 120.003 121.223 0.114 0.000 2.554 35 L HA 0.304 4.645 4.340 0.002 0.000 0.225 35 L C 1.137 178.048 176.870 0.069 0.000 1.104 35 L CA 0.305 55.201 54.840 0.094 0.000 0.866 35 L CB 0.035 42.152 42.059 0.096 0.000 1.047 35 L HN 0.513 nan 8.230 nan 0.000 0.468 36 G N 0.510 109.353 108.800 0.071 0.000 2.155 36 G HA2 -0.284 3.676 3.960 0.002 0.000 0.257 36 G HA3 -0.284 3.676 3.960 0.002 0.000 0.257 36 G C 0.139 175.065 174.900 0.044 0.000 0.983 36 G CA 0.256 45.396 45.100 0.066 0.000 0.676 36 G HN 0.464 nan 8.290 nan 0.000 0.528 37 Q N -0.426 119.398 119.800 0.040 0.000 2.399 37 Q HA 0.646 4.987 4.340 0.002 0.000 0.276 37 Q C -0.559 175.453 176.000 0.019 0.000 1.098 37 Q CA -0.639 55.178 55.803 0.023 0.000 0.827 37 Q CB 1.893 30.639 28.738 0.014 0.000 1.386 37 Q HN 0.135 nan 8.270 nan 0.000 0.443 38 S N 1.395 117.098 115.700 0.004 0.000 2.399 38 S HA 0.321 4.792 4.470 0.002 0.000 0.301 38 S C -0.159 174.437 174.600 -0.007 0.000 1.093 38 S CA -0.647 57.551 58.200 -0.003 0.000 1.077 38 S CB 0.105 63.298 63.200 -0.012 0.000 0.980 38 S HN 0.411 nan 8.310 nan 0.000 0.494 39 V N 1.987 121.900 119.914 -0.002 0.000 2.834 39 V HA 0.634 4.754 4.120 0.002 0.000 0.313 39 V C 0.271 176.349 176.094 -0.027 0.000 1.060 39 V CA -0.766 61.517 62.300 -0.028 0.000 0.989 39 V CB 1.247 33.032 31.823 -0.064 0.000 1.041 39 V HN 0.566 nan 8.190 nan 0.000 0.459 40 T N 3.428 117.958 114.554 -0.041 0.000 2.761 40 T HA 0.457 4.808 4.350 0.002 0.000 0.296 40 T C 0.437 175.113 174.700 -0.039 0.000 0.934 40 T CA 0.350 62.429 62.100 -0.034 0.000 1.091 40 T CB 0.330 69.177 68.868 -0.036 0.000 0.896 40 T HN 1.209 nan 8.240 nan 0.000 0.515 41 T N 1.469 116.010 114.554 -0.021 0.000 2.943 41 T HA 0.699 5.050 4.350 0.002 0.000 0.284 41 T C -0.048 174.644 174.700 -0.014 0.000 1.015 41 T CA -0.979 61.114 62.100 -0.012 0.000 1.042 41 T CB 1.057 69.934 68.868 0.016 0.000 1.055 41 T HN 0.544 nan 8.240 nan 0.000 0.500 42 I N 1.804 122.367 120.570 -0.011 0.000 2.460 42 I HA 0.462 4.633 4.170 0.002 0.000 0.298 42 I C -2.332 173.790 176.117 0.008 0.000 0.989 42 I CA -3.024 58.272 61.300 -0.006 0.000 1.173 42 I CB 1.888 39.879 38.000 -0.015 0.000 1.338 42 I HN 0.546 nan 8.210 nan 0.000 0.456 43 P HA 0.053 nan 4.420 nan 0.000 0.262 43 P C -1.128 176.189 177.300 0.029 0.000 1.182 43 P CA 0.121 63.234 63.100 0.022 0.000 0.761 43 P CB 0.230 31.942 31.700 0.020 0.000 0.795 44 T N 1.950 116.531 114.554 0.044 0.000 2.729 44 T HA 0.202 4.553 4.350 0.002 0.000 0.296 44 T C 1.396 176.141 174.700 0.076 0.000 0.928 44 T CA -0.426 61.706 62.100 0.054 0.000 1.045 44 T CB 0.514 69.421 68.868 0.066 0.000 0.902 44 T HN 0.280 nan 8.240 nan 0.000 0.500 45 V N 1.228 121.183 119.914 0.068 0.000 3.565 45 V HA 0.458 4.579 4.120 0.002 0.000 0.260 45 V C 1.182 177.354 176.094 0.131 0.000 1.231 45 V CA 0.965 63.318 62.300 0.087 0.000 1.100 45 V CB -0.389 31.469 31.823 0.059 0.000 0.807 45 V HN 0.800 nan 8.190 nan 0.000 0.454 46 G N 0.987 109.868 108.800 0.134 0.000 3.110 46 G HA2 0.594 4.555 3.960 0.002 0.000 0.207 46 G HA3 0.594 4.555 3.960 0.002 0.000 0.207 46 G C -0.385 174.710 174.900 0.326 0.000 1.841 46 G CA 0.087 45.331 45.100 0.240 0.000 0.751 46 G HN 0.695 nan 8.290 nan 0.000 0.771 47 F N -0.991 119.049 119.950 0.150 0.000 2.631 47 F HA 0.711 5.239 4.527 0.001 0.000 0.308 47 F C -1.414 174.433 175.800 0.078 0.000 1.097 47 F CA -1.558 56.506 58.000 0.107 0.000 0.952 47 F CB 1.055 40.165 39.000 0.183 0.000 1.307 47 F HN 0.274 nan 8.300 nan 0.000 0.450 48 N N 0.764 119.494 118.700 0.050 0.000 2.370 48 N HA 0.715 5.456 4.740 0.002 0.000 0.303 48 N C -1.893 173.623 175.510 0.010 0.000 1.103 48 N CA -1.136 51.895 53.050 -0.031 0.000 0.848 48 N CB 2.745 41.236 38.487 0.007 0.000 1.235 48 N HN 0.663 nan 8.380 nan 0.000 0.496 49 V N 0.967 120.807 119.914 -0.124 0.000 2.733 49 V HA 0.489 4.610 4.120 0.002 0.000 0.306 49 V C -1.529 174.394 176.094 -0.285 0.000 1.084 49 V CA -0.293 61.763 62.300 -0.406 0.000 0.905 49 V CB 1.625 32.872 31.823 -0.960 0.000 1.010 49 V HN 0.631 nan 8.190 nan 0.000 0.424 50 E N 2.969 122.998 120.200 -0.285 0.000 2.408 50 E HA 0.548 4.899 4.350 0.002 0.000 0.275 50 E C -1.184 175.346 176.600 -0.116 0.000 0.935 50 E CA -0.649 55.654 56.400 -0.161 0.000 0.775 50 E CB 2.486 32.094 29.700 -0.153 0.000 1.277 50 E HN 0.626 nan 8.360 nan 0.000 0.455 51 T N 0.707 115.239 114.554 -0.037 0.000 2.823 51 T HA 0.556 4.907 4.350 0.002 0.000 0.279 51 T C -0.557 174.182 174.700 0.065 0.000 0.998 51 T CA -0.517 61.599 62.100 0.027 0.000 0.994 51 T CB 1.177 70.069 68.868 0.039 0.000 0.960 51 T HN 0.136 nan 8.240 nan 0.000 0.448 52 V N 2.893 122.886 119.914 0.132 0.000 2.709 52 V HA 0.539 4.660 4.120 0.002 0.000 0.308 52 V C -0.047 176.223 176.094 0.293 0.000 1.062 52 V CA -0.886 61.517 62.300 0.172 0.000 0.901 52 V CB 2.285 34.180 31.823 0.120 0.000 1.003 52 V HN 0.928 nan 8.190 nan 0.000 0.425 53 T N 4.407 119.118 114.554 0.262 0.000 2.794 53 T HA 0.657 5.008 4.350 0.002 0.000 0.280 53 T C -1.349 173.592 174.700 0.400 0.000 0.987 53 T CA -0.265 62.002 62.100 0.278 0.000 0.993 53 T CB 0.814 69.774 68.868 0.154 0.000 0.939 53 T HN 0.626 nan 8.240 nan 0.000 0.449 54 Y N 1.429 121.918 120.300 0.314 0.000 2.442 54 Y HA 0.407 4.958 4.550 0.001 0.000 0.330 54 Y C 0.050 176.110 175.900 0.266 0.000 1.100 54 Y CA -0.744 57.545 58.100 0.315 0.000 1.034 54 Y CB 0.740 39.452 38.460 0.419 0.000 1.285 54 Y HN 0.796 nan 8.280 nan 0.000 0.440 55 K N 2.151 122.258 120.400 -0.487 0.000 3.156 55 K HA -0.192 4.129 4.320 0.002 0.000 0.266 55 K C 0.606 177.125 176.600 -0.136 0.000 0.966 55 K CA 2.246 58.302 56.287 -0.385 0.000 0.719 55 K CB -2.989 29.207 32.500 -0.507 0.000 1.333 55 K HN 2.589 nan 8.250 nan 0.000 0.468 56 N N -3.857 114.799 118.700 -0.073 0.000 2.828 56 N HA -0.051 4.690 4.740 0.002 0.000 0.248 56 N C 0.552 176.026 175.510 -0.060 0.000 1.044 56 N CA 1.601 54.623 53.050 -0.047 0.000 0.851 56 N CB -2.008 nan 38.487 nan 0.000 1.136 56 N HN 1.794 nan 8.380 nan 0.000 0.572 57 V N 0.243 120.118 119.914 -0.065 0.000 2.459 57 V HA 0.619 4.740 4.120 0.002 0.000 0.295 57 V C 0.386 176.346 176.094 -0.224 0.000 1.029 57 V CA -0.567 61.586 62.300 -0.245 0.000 0.874 57 V CB 1.729 33.233 31.823 -0.533 0.000 0.985 57 V HN 0.516 nan 8.190 nan 0.000 0.438 58 K N 5.648 125.922 120.400 -0.210 0.000 2.231 58 K HA 0.430 4.751 4.320 0.002 0.000 0.275 58 K C -0.895 175.625 176.600 -0.133 0.000 1.105 58 K CA -0.332 55.912 56.287 -0.073 0.000 0.931 58 K CB -0.425 32.062 32.500 -0.023 0.000 1.296 58 K HN 0.439 nan 8.250 nan 0.000 0.446 59 F N 3.527 123.519 119.950 0.070 0.000 2.421 59 F HA 0.288 4.815 4.527 0.001 0.000 0.358 59 F C 1.015 176.839 175.800 0.041 0.000 1.115 59 F CA -0.684 57.350 58.000 0.056 0.000 1.160 59 F CB 0.824 39.860 39.000 0.060 0.000 1.123 59 F HN 0.485 nan 8.300 nan 0.000 0.508 60 N N 3.844 122.665 118.700 0.203 0.000 2.469 60 N HA 0.260 5.001 4.740 0.002 0.000 0.239 60 N C -1.364 174.252 175.510 0.176 0.000 1.053 60 N CA -0.186 52.954 53.050 0.149 0.000 0.937 60 N CB 0.629 39.236 38.487 0.200 0.000 1.163 60 N HN 0.274 nan 8.380 nan 0.000 0.509 61 V N 3.731 123.665 119.914 0.034 0.000 2.370 61 V HA 0.358 4.479 4.120 0.002 0.000 0.279 61 V C -0.430 175.581 176.094 -0.138 0.000 1.029 61 V CA -0.744 61.575 62.300 0.032 0.000 0.870 61 V CB 0.269 32.075 31.823 -0.029 0.000 0.984 61 V HN 0.541 nan 8.190 nan 0.000 0.451 62 W N 2.943 124.237 121.300 -0.009 0.000 2.316 62 W HA 0.477 5.137 4.660 0.001 0.000 0.308 62 W C 0.058 176.523 176.519 -0.089 0.000 1.106 62 W CA -0.540 56.789 57.345 -0.026 0.000 1.262 62 W CB 0.925 30.353 29.460 -0.054 0.000 1.233 62 W HN 0.564 nan 8.180 nan 0.000 0.447 63 D N 3.427 123.868 120.400 0.068 0.000 2.412 63 D HA 0.359 5.000 4.640 0.002 0.000 0.224 63 D C -1.183 175.140 176.300 0.039 0.000 1.093 63 D CA -0.261 53.738 54.000 -0.001 0.000 0.850 63 D CB 0.903 41.664 40.800 -0.066 0.000 1.046 63 D HN 0.049 nan 8.370 nan 0.000 0.507 64 V N 3.480 123.368 119.914 -0.043 0.000 2.435 64 V HA 0.639 4.760 4.120 0.002 0.000 0.290 64 V C 1.395 177.580 176.094 0.152 0.000 1.030 64 V CA -0.906 61.394 62.300 -0.001 0.000 0.881 64 V CB 1.543 33.232 31.823 -0.224 0.000 0.983 64 V HN 0.690 nan 8.190 nan 0.000 0.445 65 G N 2.874 111.811 108.800 0.228 0.000 2.368 65 G HA2 0.313 4.274 3.960 0.002 0.000 0.233 65 G HA3 0.313 4.274 3.960 0.002 0.000 0.233 65 G C 0.901 176.051 174.900 0.416 0.000 1.267 65 G CA 0.350 45.597 45.100 0.245 0.000 0.873 65 G HN 1.177 nan 8.290 nan 0.000 0.539 66 G N 0.529 109.516 108.800 0.313 0.000 3.324 66 G HA2 0.161 4.122 3.960 0.002 0.000 0.251 66 G HA3 0.161 4.122 3.960 0.002 0.000 0.251 66 G C 0.623 175.619 174.900 0.161 0.000 1.072 66 G CA -0.145 45.194 45.100 0.399 0.000 0.787 66 G HN 0.729 nan 8.290 nan 0.000 0.537 67 Q N 1.107 120.960 119.800 0.088 0.000 2.395 67 Q HA 0.041 4.382 4.340 0.002 0.000 0.271 67 Q C 1.376 177.352 176.000 -0.041 0.000 1.026 67 Q CA 0.326 56.144 55.803 0.024 0.000 0.900 67 Q CB 0.798 29.551 28.738 0.025 0.000 1.266 67 Q HN 0.341 nan 8.270 nan 0.000 0.430 68 D N 3.151 123.522 120.400 -0.048 0.000 2.133 68 D HA -0.241 4.400 4.640 0.002 0.000 0.195 68 D C 0.916 177.146 176.300 -0.116 0.000 0.997 68 D CA 1.752 55.697 54.000 -0.093 0.000 0.840 68 D CB -0.069 40.697 40.800 -0.056 0.000 0.947 68 D HN 0.510 nan 8.370 nan 0.000 0.452 69 K N -0.083 120.275 120.400 -0.069 0.000 2.280 69 K HA 0.021 4.342 4.320 0.002 0.000 0.202 69 K C 1.944 178.503 176.600 -0.069 0.000 1.047 69 K CA 1.159 57.412 56.287 -0.057 0.000 0.942 69 K CB -0.156 32.330 32.500 -0.024 0.000 0.739 69 K HN 0.486 nan 8.250 nan 0.000 0.457 70 I N -3.357 117.161 120.570 -0.088 0.000 4.018 70 I HA 0.106 4.277 4.170 0.002 0.000 0.337 70 I C 1.255 177.224 176.117 -0.247 0.000 1.327 70 I CA -0.179 61.077 61.300 -0.074 0.000 1.100 70 I CB 0.177 38.194 38.000 0.029 0.000 1.025 70 I HN -0.131 nan 8.210 nan 0.000 0.396 71 R N 1.776 121.984 120.500 -0.487 0.000 2.152 71 R HA -0.018 4.323 4.340 0.002 0.000 0.232 71 R C -0.590 175.325 176.300 -0.642 0.000 1.117 71 R CA 1.268 56.714 56.100 -1.091 0.000 0.981 71 R CB -1.436 28.174 30.300 -1.151 0.000 0.870 71 R HN 0.389 nan 8.270 nan 0.000 0.451 72 P HA -0.132 nan 4.420 nan 0.000 0.223 72 P C 0.781 178.050 177.300 -0.052 0.000 1.144 72 P CA 1.147 64.165 63.100 -0.137 0.000 0.783 72 P CB 0.026 31.686 31.700 -0.067 0.000 0.771 73 L N -3.231 118.005 121.223 0.023 0.000 2.395 73 L HA -0.019 4.322 4.340 0.002 0.000 0.218 73 L C 2.044 179.119 176.870 0.341 0.000 1.130 73 L CA 0.438 55.426 54.840 0.246 0.000 0.826 73 L CB -0.747 41.502 42.059 0.316 0.000 0.941 73 L HN 0.040 nan 8.230 nan 0.000 0.451 74 W N 1.627 122.960 121.300 0.055 0.000 2.338 74 W HA -0.200 4.461 4.660 0.002 0.000 0.304 74 W C 2.758 179.051 176.519 -0.378 0.000 1.212 74 W CA 1.342 58.707 57.345 0.033 0.000 1.264 74 W CB -0.820 28.694 29.460 0.090 0.000 1.142 74 W HN 0.313 nan 8.180 nan 0.000 0.512 75 R N -0.399 119.773 120.500 -0.546 0.000 2.241 75 R HA -0.154 4.187 4.340 0.002 0.000 0.224 75 R C 1.409 177.110 176.300 -0.999 0.000 1.101 75 R CA 1.661 56.887 56.100 -1.457 0.000 0.995 75 R CB -1.195 28.580 30.300 -0.876 0.000 0.870 75 R HN 0.222 nan 8.270 nan 0.000 0.463 76 H N -0.525 118.336 119.070 -0.348 0.000 2.547 76 H HA 0.010 4.567 4.556 0.002 0.000 0.266 76 H C 0.346 175.363 175.328 -0.518 0.000 0.988 76 H CA 0.623 56.447 56.048 -0.372 0.000 1.147 76 H CB 0.107 29.649 29.762 -0.366 0.000 1.365 76 H HN 0.374 nan 8.280 nan 0.000 0.589 77 Y N -1.643 118.521 120.300 -0.227 0.000 2.467 77 Y HA 0.090 4.641 4.550 0.002 0.000 0.250 77 Y C 1.717 177.539 175.900 -0.129 0.000 1.155 77 Y CA -0.369 57.569 58.100 -0.270 0.000 1.249 77 Y CB -0.074 38.233 38.460 -0.255 0.000 1.146 77 Y HN 0.173 nan 8.280 nan 0.000 0.524 78 Y N 0.525 120.811 120.300 -0.022 0.000 2.242 78 Y HA -0.149 4.403 4.550 0.002 0.000 0.291 78 Y C 1.599 177.456 175.900 -0.072 0.000 1.137 78 Y CA 0.591 58.667 58.100 -0.040 0.000 1.181 78 Y CB -0.241 38.206 38.460 -0.021 0.000 0.989 78 Y HN -0.019 nan 8.280 nan 0.000 0.527 79 T N -1.239 113.358 114.554 0.072 0.000 2.888 79 T HA 0.341 4.692 4.350 0.002 0.000 0.301 79 T C 1.260 175.943 174.700 -0.028 0.000 1.001 79 T CA 0.337 62.447 62.100 0.017 0.000 1.147 79 T CB 1.110 69.971 68.868 -0.011 0.000 0.931 79 T HN 0.611 nan 8.240 nan 0.000 0.541 80 G N 2.627 111.421 108.800 -0.010 0.000 2.195 80 G HA2 -0.254 3.707 3.960 0.002 0.000 0.246 80 G HA3 -0.254 3.707 3.960 0.002 0.000 0.246 80 G C 0.276 175.161 174.900 -0.024 0.000 0.984 80 G CA 0.022 45.113 45.100 -0.016 0.000 0.633 80 G HN 1.077 nan 8.290 nan 0.000 0.525 81 T N 1.052 115.590 114.554 -0.027 0.000 2.853 81 T HA 0.406 4.756 4.350 0.002 0.000 0.298 81 T C 1.339 175.993 174.700 -0.076 0.000 0.978 81 T CA 0.756 62.831 62.100 -0.041 0.000 1.152 81 T CB 1.347 70.198 68.868 -0.027 0.000 0.914 81 T HN 0.456 nan 8.240 nan 0.000 0.539 82 Q N 1.365 121.074 119.800 -0.152 0.000 2.392 82 Q HA 0.278 4.619 4.340 0.002 0.000 0.219 82 Q C 1.030 176.832 176.000 -0.331 0.000 0.895 82 Q CA -0.208 55.373 55.803 -0.369 0.000 0.929 82 Q CB 0.874 29.181 28.738 -0.719 0.000 1.077 82 Q HN 0.770 nan 8.270 nan 0.000 0.532 83 G N 0.561 109.274 108.800 -0.146 0.000 2.731 83 G HA2 0.502 4.463 3.960 0.002 0.000 0.298 83 G HA3 0.502 4.463 3.960 0.002 0.000 0.298 83 G C -2.138 172.766 174.900 0.006 0.000 1.424 83 G CA -0.582 44.499 45.100 -0.032 0.000 1.029 83 G HN -0.001 nan 8.290 nan 0.000 0.518 84 L N 2.299 123.533 121.223 0.019 0.000 2.295 84 L HA 0.703 5.044 4.340 0.002 0.000 0.285 84 L C -0.419 176.462 176.870 0.019 0.000 1.035 84 L CA -0.797 54.044 54.840 0.003 0.000 0.806 84 L CB 1.045 43.087 42.059 -0.029 0.000 1.214 84 L HN 0.423 nan 8.230 nan 0.000 0.426 85 I N 5.663 126.232 120.570 -0.001 0.000 2.330 85 I HA 0.249 4.420 4.170 0.002 0.000 0.289 85 I C -1.085 175.040 176.117 0.014 0.000 1.001 85 I CA -0.331 60.948 61.300 -0.036 0.000 1.193 85 I CB 0.994 38.971 38.000 -0.038 0.000 1.345 85 I HN 0.528 nan 8.210 nan 0.000 0.461 86 F N 7.698 127.574 119.950 -0.124 0.000 2.402 86 F HA 0.512 5.040 4.527 0.001 0.000 0.355 86 F C -0.463 175.313 175.800 -0.040 0.000 1.123 86 F CA -0.588 57.348 58.000 -0.106 0.000 1.021 86 F CB 1.135 40.060 39.000 -0.125 0.000 1.160 86 F HN 0.028 nan 8.300 nan 0.000 0.451 87 V N 6.859 126.535 119.914 -0.396 0.000 2.394 87 V HA 0.504 4.625 4.120 0.002 0.000 0.282 87 V C -0.431 175.491 176.094 -0.286 0.000 1.031 87 V CA -0.767 61.425 62.300 -0.180 0.000 0.881 87 V CB 1.258 33.014 31.823 -0.112 0.000 0.982 87 V HN 0.532 nan 8.190 nan 0.000 0.451 88 V N 3.130 123.000 119.914 -0.073 0.000 2.555 88 V HA 0.390 4.511 4.120 0.002 0.000 0.302 88 V C -0.329 175.757 176.094 -0.014 0.000 1.038 88 V CA -0.658 61.628 62.300 -0.023 0.000 0.887 88 V CB 2.153 34.025 31.823 0.080 0.000 0.991 88 V HN 0.909 nan 8.190 nan 0.000 0.434 89 D N 2.540 122.931 120.400 -0.015 0.000 2.352 89 D HA 0.124 4.765 4.640 0.002 0.000 0.245 89 D C 0.829 177.129 176.300 0.001 0.000 1.224 89 D CA -0.111 53.881 54.000 -0.012 0.000 0.879 89 D CB 1.215 42.008 40.800 -0.012 0.000 1.057 89 D HN 0.589 nan 8.370 nan 0.000 0.491 90 C N 3.366 122.665 119.300 -0.001 0.000 2.472 90 C HA 0.107 4.567 4.460 0.002 0.000 0.278 90 C C 2.251 177.240 174.990 -0.001 0.000 1.447 90 C CA 0.637 59.657 59.018 0.003 0.000 1.773 90 C CB -1.222 26.519 27.740 0.001 0.000 1.793 90 C HN 0.755 nan 8.230 nan 0.000 0.544 91 A N -0.468 122.350 122.820 -0.004 0.000 2.178 91 A HA 0.000 4.321 4.320 0.002 0.000 0.211 91 A C 1.015 178.599 177.584 -0.001 0.000 1.157 91 A CA 0.799 52.833 52.037 -0.004 0.000 0.780 91 A CB -0.210 18.785 19.000 -0.007 0.000 0.828 91 A HN 0.471 nan 8.150 nan 0.000 0.476 92 D N 0.243 120.645 120.400 0.003 0.000 2.631 92 D HA 0.200 4.841 4.640 0.002 0.000 0.227 92 D C 1.165 177.472 176.300 0.011 0.000 1.146 92 D CA -0.161 53.843 54.000 0.007 0.000 1.009 92 D CB -0.048 40.758 40.800 0.011 0.000 1.057 92 D HN 0.300 nan 8.370 nan 0.000 0.509 93 R N 0.633 121.137 120.500 0.006 0.000 2.120 93 R HA -0.094 4.247 4.340 0.002 0.000 0.234 93 R C 0.902 177.207 176.300 0.008 0.000 1.123 93 R CA 0.823 56.926 56.100 0.005 0.000 0.975 93 R CB 0.249 30.549 30.300 -0.001 0.000 0.866 93 R HN 0.271 nan 8.270 nan 0.000 0.446 94 D N 0.149 120.554 120.400 0.008 0.000 2.218 94 D HA -0.106 4.535 4.640 0.002 0.000 0.204 94 D C 1.227 177.537 176.300 0.015 0.000 0.976 94 D CA 1.152 55.157 54.000 0.009 0.000 0.853 94 D CB 0.096 40.901 40.800 0.007 0.000 0.939 94 D HN 0.176 nan 8.370 nan 0.000 0.481 95 R N -0.350 120.163 120.500 0.023 0.000 2.543 95 R HA 0.177 4.518 4.340 0.002 0.000 0.323 95 R C 1.421 177.752 176.300 0.050 0.000 1.002 95 R CA -0.242 55.879 56.100 0.035 0.000 1.106 95 R CB 0.486 30.809 30.300 0.038 0.000 1.280 95 R HN 0.039 nan 8.270 nan 0.000 0.549 96 I N 1.790 122.385 120.570 0.041 0.000 2.286 96 I HA -0.238 3.933 4.170 0.002 0.000 0.248 96 I C 1.337 177.486 176.117 0.054 0.000 1.115 96 I CA 1.786 63.117 61.300 0.052 0.000 1.392 96 I CB 0.050 38.068 38.000 0.030 0.000 1.065 96 I HN 0.057 nan 8.210 nan 0.000 0.418 97 D N 0.151 120.571 120.400 0.034 0.000 2.144 97 D HA -0.241 4.400 4.640 0.002 0.000 0.200 97 D C 2.002 178.329 176.300 0.045 0.000 0.978 97 D CA 1.305 55.321 54.000 0.026 0.000 0.833 97 D CB -0.231 40.574 40.800 0.010 0.000 0.961 97 D HN 0.568 nan 8.370 nan 0.000 0.470 98 E N 0.739 120.973 120.200 0.057 0.000 2.110 98 E HA -0.151 4.200 4.350 0.002 0.000 0.193 98 E C 2.000 178.679 176.600 0.133 0.000 0.988 98 E CA 0.952 57.398 56.400 0.076 0.000 0.804 98 E CB 0.062 29.802 29.700 0.066 0.000 0.745 98 E HN 0.153 nan 8.360 nan 0.000 0.458 99 A N 1.613 124.533 122.820 0.166 0.000 1.902 99 A HA -0.212 4.109 4.320 0.002 0.000 0.217 99 A C 2.198 179.908 177.584 0.211 0.000 1.181 99 A CA 1.585 53.801 52.037 0.298 0.000 0.623 99 A CB -0.614 18.574 19.000 0.313 0.000 0.818 99 A HN 0.258 nan 8.150 nan 0.000 0.443 100 R N -0.337 120.229 120.500 0.110 0.000 2.096 100 R HA -0.235 4.106 4.340 0.002 0.000 0.240 100 R C 2.332 178.694 176.300 0.105 0.000 1.139 100 R CA 2.151 58.294 56.100 0.071 0.000 0.952 100 R CB -0.377 29.948 30.300 0.040 0.000 0.854 100 R HN 0.697 nan 8.270 nan 0.000 0.436 101 Q N -0.442 119.408 119.800 0.084 0.000 2.124 101 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 101 Q C 2.015 178.080 176.000 0.110 0.000 0.977 101 Q CA 1.388 57.236 55.803 0.075 0.000 0.850 101 Q CB 0.068 28.836 28.738 0.049 0.000 0.901 101 Q HN 0.389 nan 8.270 nan 0.000 0.429 102 E N 0.620 120.913 120.200 0.155 0.000 2.072 102 E HA -0.150 4.201 4.350 0.002 0.000 0.190 102 E C 2.062 178.756 176.600 0.158 0.000 0.982 102 E CA 0.533 57.087 56.400 0.256 0.000 0.803 102 E CB -0.231 29.743 29.700 0.457 0.000 0.755 102 E HN 0.210 nan 8.360 nan 0.000 0.453 103 L N 1.473 122.593 121.223 -0.172 0.000 1.989 103 L HA -0.193 4.148 4.340 0.002 0.000 0.211 103 L C 2.225 178.878 176.870 -0.361 0.000 1.071 103 L CA 1.952 56.403 54.840 -0.649 0.000 0.749 103 L CB -0.735 40.680 42.059 -1.073 0.000 0.890 103 L HN 0.173 nan 8.230 nan 0.000 0.431 104 H N -0.429 118.528 119.070 -0.188 0.000 2.423 104 H HA -0.031 4.525 4.556 0.001 0.000 0.297 104 H C 2.342 177.640 175.328 -0.051 0.000 1.075 104 H CA 1.350 57.324 56.048 -0.123 0.000 1.342 104 H CB 0.120 29.820 29.762 -0.104 0.000 1.395 104 H HN 0.406 nan 8.280 nan 0.000 0.530 105 R N 0.314 120.875 120.500 0.101 0.000 2.096 105 R HA -0.100 4.241 4.340 0.002 0.000 0.235 105 R C 2.391 178.760 176.300 0.115 0.000 1.127 105 R CA 1.014 57.180 56.100 0.110 0.000 0.968 105 R CB -0.149 30.233 30.300 0.135 0.000 0.861 105 R HN 0.277 nan 8.270 nan 0.000 0.440 106 I N 0.770 121.398 120.570 0.097 0.000 2.163 106 I HA -0.258 3.912 4.170 0.002 0.000 0.240 106 I C 2.117 178.143 176.117 -0.151 0.000 1.081 106 I CA 1.150 62.476 61.300 0.043 0.000 1.353 106 I CB -0.266 37.740 38.000 0.010 0.000 1.054 106 I HN 0.143 nan 8.210 nan 0.000 0.407 107 I N -1.643 118.828 120.570 -0.165 0.000 3.111 107 I HA -0.061 4.110 4.170 0.002 0.000 0.272 107 I C 1.376 177.431 176.117 -0.104 0.000 1.268 107 I CA 1.435 62.626 61.300 -0.181 0.000 1.467 107 I CB -1.050 36.819 38.000 -0.217 0.000 1.087 107 I HN 0.106 nan 8.210 nan 0.000 0.467 108 N N 0.753 119.424 118.700 -0.049 0.000 2.398 108 N HA -0.033 4.707 4.740 0.002 0.000 0.188 108 N C 0.342 175.857 175.510 0.008 0.000 1.122 108 N CA 0.005 53.053 53.050 -0.004 0.000 0.866 108 N CB 0.002 38.507 38.487 0.030 0.000 0.970 108 N HN 0.439 nan 8.380 nan 0.000 0.462 109 D N 0.656 121.056 120.400 -0.001 0.000 2.389 109 D HA 0.035 4.676 4.640 0.002 0.000 0.247 109 D C 1.384 177.692 176.300 0.013 0.000 1.128 109 D CA 0.061 54.091 54.000 0.050 0.000 0.884 109 D CB 0.931 41.826 40.800 0.158 0.000 1.194 109 D HN 0.213 nan 8.370 nan 0.000 0.441 110 R N 3.700 124.225 120.500 0.041 0.000 2.127 110 R HA -0.160 4.181 4.340 0.002 0.000 0.238 110 R C 1.671 177.986 176.300 0.025 0.000 1.134 110 R CA 1.305 57.422 56.100 0.028 0.000 0.975 110 R CB -0.837 29.484 30.300 0.035 0.000 0.865 110 R HN 0.584 nan 8.270 nan 0.000 0.447 111 E N -0.178 120.056 120.200 0.057 0.000 2.418 111 E HA 0.016 4.367 4.350 0.002 0.000 0.197 111 E C 1.178 177.765 176.600 -0.021 0.000 1.026 111 E CA 0.662 57.099 56.400 0.061 0.000 0.862 111 E CB 0.294 30.096 29.700 0.170 0.000 0.799 111 E HN 0.469 nan 8.360 nan 0.000 0.518 112 M N -0.107 119.420 119.600 -0.122 0.000 2.333 112 M HA 0.105 4.586 4.480 0.002 0.000 0.257 112 M C 1.610 177.849 176.300 -0.102 0.000 1.078 112 M CA 0.164 55.343 55.300 -0.203 0.000 1.005 112 M CB 0.039 32.371 32.600 -0.447 0.000 1.444 112 M HN 0.047 nan 8.290 nan 0.000 0.496 113 R N 0.181 120.652 120.500 -0.048 0.000 2.105 113 R HA -0.120 4.221 4.340 0.002 0.000 0.239 113 R C 0.741 177.047 176.300 0.009 0.000 1.135 113 R CA 1.782 57.872 56.100 -0.016 0.000 0.967 113 R CB -0.562 29.740 30.300 0.002 0.000 0.861 113 R HN 0.133 nan 8.270 nan 0.000 0.442 114 D N 0.803 121.215 120.400 0.021 0.000 2.349 114 D HA 0.165 4.806 4.640 0.002 0.000 0.215 114 D C 0.063 176.415 176.300 0.087 0.000 1.016 114 D CA 0.633 54.668 54.000 0.060 0.000 0.870 114 D CB 0.351 41.196 40.800 0.074 0.000 0.917 114 D HN 0.406 nan 8.370 nan 0.000 0.524 115 A N 1.554 124.396 122.820 0.037 0.000 2.450 115 A HA 0.356 4.677 4.320 0.002 0.000 0.255 115 A C 0.768 178.402 177.584 0.083 0.000 1.096 115 A CA -0.423 51.631 52.037 0.029 0.000 0.778 115 A CB -0.263 18.714 19.000 -0.039 0.000 1.031 115 A HN 0.275 nan 8.150 nan 0.000 0.494 116 I N -0.103 120.547 120.570 0.134 0.000 2.823 116 I HA 0.558 4.729 4.170 0.002 0.000 0.290 116 I C -0.474 175.799 176.117 0.260 0.000 1.091 116 I CA -0.312 61.129 61.300 0.235 0.000 1.365 116 I CB 0.609 38.758 38.000 0.248 0.000 1.427 116 I HN 0.459 nan 8.210 nan 0.000 0.583 117 I N 4.870 125.661 120.570 0.369 0.000 2.439 117 I HA 0.298 4.469 4.170 0.002 0.000 0.283 117 I C -0.913 175.276 176.117 0.119 0.000 1.023 117 I CA -0.556 60.865 61.300 0.201 0.000 1.100 117 I CB 1.814 39.873 38.000 0.098 0.000 1.238 117 I HN 0.466 nan 8.210 nan 0.000 0.445 118 L N 8.122 129.363 121.223 0.031 0.000 2.265 118 L HA 0.548 4.889 4.340 0.002 0.000 0.289 118 L C -0.678 176.051 176.870 -0.236 0.000 1.033 118 L CA -0.155 54.561 54.840 -0.207 0.000 0.814 118 L CB 0.677 42.628 42.059 -0.180 0.000 1.203 118 L HN 0.337 nan 8.230 nan 0.000 0.423 119 I N 6.007 126.437 120.570 -0.233 0.000 2.315 119 I HA 0.197 4.368 4.170 0.002 0.000 0.291 119 I C -0.289 175.734 176.117 -0.156 0.000 1.006 119 I CA -0.061 61.167 61.300 -0.120 0.000 1.265 119 I CB 0.485 38.444 38.000 -0.067 0.000 1.387 119 I HN 0.527 nan 8.210 nan 0.000 0.475 120 F N 4.560 124.484 119.950 -0.043 0.000 2.413 120 F HA 0.363 4.891 4.527 0.001 0.000 0.359 120 F C 0.955 176.717 175.800 -0.062 0.000 1.122 120 F CA -0.726 57.232 58.000 -0.069 0.000 1.160 120 F CB 1.155 40.106 39.000 -0.083 0.000 1.146 120 F HN 0.590 nan 8.300 nan 0.000 0.514 121 A N 4.479 127.383 122.820 0.140 0.000 2.915 121 A HA 0.153 4.474 4.320 0.002 0.000 0.292 121 A C -0.019 177.588 177.584 0.039 0.000 1.632 121 A CA -0.401 51.672 52.037 0.060 0.000 1.337 121 A CB -0.644 18.366 19.000 0.016 0.000 1.111 121 A HN 0.716 nan 8.150 nan 0.000 0.569 122 N N 1.231 119.943 118.700 0.020 0.000 2.445 122 N HA 0.268 5.009 4.740 0.002 0.000 0.264 122 N C 0.011 175.500 175.510 -0.035 0.000 1.227 122 N CA 0.012 53.040 53.050 -0.036 0.000 0.963 122 N CB 0.266 38.709 38.487 -0.074 0.000 1.188 122 N HN 0.483 nan 8.380 nan 0.000 0.491 123 K N 0.284 120.652 120.400 -0.052 0.000 3.200 123 K HA -0.175 4.145 4.320 0.002 0.000 0.272 123 K C -0.020 176.564 176.600 -0.026 0.000 1.150 123 K CA 0.141 56.404 56.287 -0.040 0.000 0.801 123 K CB -1.207 31.274 32.500 -0.032 0.000 1.269 123 K HN 0.606 nan 8.250 nan 0.000 0.500 124 Q N 0.887 120.672 119.800 -0.025 0.000 2.364 124 Q HA -0.146 4.195 4.340 0.002 0.000 0.209 124 Q C 1.644 177.636 176.000 -0.012 0.000 0.977 124 Q CA 1.908 57.703 55.803 -0.014 0.000 0.885 124 Q CB -0.064 28.669 28.738 -0.009 0.000 0.941 124 Q HN 0.671 nan 8.270 nan 0.000 0.464 125 D N -0.468 119.922 120.400 -0.018 0.000 2.312 125 D HA -0.114 4.527 4.640 0.002 0.000 0.211 125 D C 0.638 176.930 176.300 -0.012 0.000 0.964 125 D CA 0.151 54.142 54.000 -0.015 0.000 0.877 125 D CB -0.077 40.711 40.800 -0.019 0.000 0.924 125 D HN 0.195 nan 8.370 nan 0.000 0.515 126 L N 0.916 122.131 121.223 -0.013 0.000 2.417 126 L HA 0.143 4.484 4.340 0.002 0.000 0.268 126 L C -1.037 175.828 176.870 -0.008 0.000 1.158 126 L CA -1.683 53.150 54.840 -0.011 0.000 0.819 126 L CB 0.663 42.715 42.059 -0.012 0.000 1.112 126 L HN -0.244 nan 8.230 nan 0.000 0.458 127 P HA -0.213 nan 4.420 nan 0.000 0.209 127 P C 0.623 177.920 177.300 -0.005 0.000 1.167 127 P CA 1.891 64.988 63.100 -0.005 0.000 0.941 127 P CB 0.004 31.701 31.700 -0.005 0.000 0.787 128 D N -1.307 119.090 120.400 -0.005 0.000 2.434 128 D HA 0.477 5.118 4.640 0.002 0.000 0.232 128 D C 0.586 176.882 176.300 -0.006 0.000 1.166 128 D CA 0.144 54.141 54.000 -0.005 0.000 0.830 128 D CB -0.881 nan 40.800 nan 0.000 0.960 128 D HN 0.396 nan 8.370 nan 0.000 0.497 129 A N 0.207 123.024 122.820 -0.005 0.000 2.540 129 A HA 0.492 4.813 4.320 0.002 0.000 0.239 129 A C 0.811 178.392 177.584 -0.005 0.000 1.061 129 A CA -0.018 52.016 52.037 -0.005 0.000 0.758 129 A CB -0.264 18.733 19.000 -0.006 0.000 0.991 129 A HN 0.585 nan 8.150 nan 0.000 0.502 130 M N 2.817 122.414 119.600 -0.006 0.000 2.239 130 M HA 0.108 4.588 4.480 0.002 0.000 0.348 130 M C 0.563 176.861 176.300 -0.003 0.000 1.239 130 M CA 0.634 55.929 55.300 -0.008 0.000 1.114 130 M CB 0.492 33.086 32.600 -0.009 0.000 1.641 130 M HN 0.605 nan 8.290 nan 0.000 0.453 131 K N 3.361 123.761 120.400 -0.001 0.000 2.109 131 K HA 0.297 4.618 4.320 0.002 0.000 0.243 131 K C -1.894 174.718 176.600 0.021 0.000 1.006 131 K CA -1.648 54.646 56.287 0.012 0.000 0.917 131 K CB 0.177 32.690 32.500 0.022 0.000 1.081 131 K HN 0.252 nan 8.250 nan 0.000 0.468 132 P HA -0.214 nan 4.420 nan 0.000 0.216 132 P C 1.248 178.593 177.300 0.075 0.000 1.153 132 P CA 1.493 64.600 63.100 0.012 0.000 0.858 132 P CB -0.037 31.646 31.700 -0.030 0.000 0.789 133 H N -0.491 118.569 119.070 -0.018 0.000 2.319 133 H HA -0.165 4.393 4.556 0.002 0.000 0.299 133 H C 2.161 177.485 175.328 -0.006 0.000 1.092 133 H CA 1.502 57.548 56.048 -0.002 0.000 1.302 133 H CB 0.050 29.815 29.762 0.005 0.000 1.373 133 H HN 0.100 nan 8.280 nan 0.000 0.497 134 E N 0.260 120.443 120.200 -0.028 0.000 2.051 134 E HA -0.159 4.192 4.350 0.002 0.000 0.192 134 E C 2.300 178.880 176.600 -0.033 0.000 0.991 134 E CA 1.136 57.480 56.400 -0.093 0.000 0.799 134 E CB 0.113 29.763 29.700 -0.083 0.000 0.748 134 E HN 0.449 nan 8.360 nan 0.000 0.449 135 I N 1.490 122.055 120.570 -0.008 0.000 2.208 135 I HA -0.307 3.863 4.170 0.002 0.000 0.245 135 I C 2.631 178.731 176.117 -0.028 0.000 1.097 135 I CA 1.566 62.860 61.300 -0.010 0.000 1.363 135 I CB -1.373 36.625 38.000 -0.003 0.000 1.051 135 I HN 0.399 nan 8.210 nan 0.000 0.413 136 Q N 0.644 120.438 119.800 -0.010 0.000 2.084 136 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 136 Q C 1.973 177.940 176.000 -0.055 0.000 0.978 136 Q CA 1.432 57.205 55.803 -0.051 0.000 0.844 136 Q CB 0.176 28.947 28.738 0.054 0.000 0.898 136 Q HN 0.427 nan 8.270 nan 0.000 0.426 137 E N 0.854 121.056 120.200 0.004 0.000 2.046 137 E HA -0.115 4.236 4.350 0.002 0.000 0.190 137 E C 1.836 178.414 176.600 -0.036 0.000 0.982 137 E CA 1.017 57.413 56.400 -0.007 0.000 0.800 137 E CB -0.045 29.653 29.700 -0.003 0.000 0.756 137 E HN 0.363 nan 8.360 nan 0.000 0.449 138 K N 0.417 120.795 120.400 -0.036 0.000 2.362 138 K HA 0.042 4.363 4.320 0.002 0.000 0.200 138 K C 1.896 178.479 176.600 -0.028 0.000 1.046 138 K CA 0.398 56.666 56.287 -0.031 0.000 0.952 138 K CB 0.095 32.583 32.500 -0.021 0.000 0.753 138 K HN 0.069 nan 8.250 nan 0.000 0.466 139 L N -0.383 120.813 121.223 -0.045 0.000 2.607 139 L HA 0.145 4.486 4.340 0.002 0.000 0.228 139 L C 0.801 177.669 176.870 -0.004 0.000 1.123 139 L CA 0.038 54.851 54.840 -0.046 0.000 0.890 139 L CB 0.133 42.124 42.059 -0.112 0.000 1.103 139 L HN 0.314 nan 8.230 nan 0.000 0.468 140 G N 0.759 109.529 108.800 -0.051 0.000 2.246 140 G HA2 -0.280 3.681 3.960 0.002 0.000 0.273 140 G HA3 -0.280 3.681 3.960 0.002 0.000 0.273 140 G C 0.779 175.634 174.900 -0.076 0.000 1.055 140 G CA 0.262 45.333 45.100 -0.047 0.000 0.851 140 G HN 0.335 nan 8.290 nan 0.000 0.500 141 L N 0.080 121.121 121.223 -0.303 0.000 2.201 141 L HA -0.047 4.294 4.340 0.002 0.000 0.212 141 L C 3.070 179.581 176.870 -0.598 0.000 1.105 141 L CA 1.924 56.318 54.840 -0.743 0.000 0.775 141 L CB -0.692 40.519 42.059 -1.413 0.000 0.913 141 L HN 0.578 nan 8.230 nan 0.000 0.440 142 T N -3.286 111.160 114.554 -0.179 0.000 3.098 142 T HA -0.110 4.241 4.350 0.002 0.000 0.266 142 T C 1.743 176.515 174.700 0.120 0.000 1.145 142 T CA 0.460 62.649 62.100 0.147 0.000 1.092 142 T CB -0.244 68.731 68.868 0.179 0.000 0.908 142 T HN 0.319 nan 8.240 nan 0.000 0.526 143 R N 0.316 120.843 120.500 0.045 0.000 2.299 143 R HA 0.312 4.653 4.340 0.002 0.000 0.197 143 R C 0.181 176.540 176.300 0.098 0.000 0.971 143 R CA 0.227 56.367 56.100 0.067 0.000 1.030 143 R CB -0.111 30.210 30.300 0.034 0.000 0.932 143 R HN 0.475 nan 8.270 nan 0.000 0.477 144 I N 2.059 122.682 120.570 0.088 0.000 2.281 144 I HA 0.132 4.303 4.170 0.002 0.000 0.293 144 I C 0.695 176.981 176.117 0.281 0.000 1.085 144 I CA -0.115 61.257 61.300 0.119 0.000 1.257 144 I CB 0.868 38.852 38.000 -0.028 0.000 1.430 144 I HN -0.170 nan 8.210 nan 0.000 0.489 145 R N 3.773 124.386 120.500 0.189 0.000 2.546 145 R HA 0.111 4.452 4.340 0.002 0.000 0.320 145 R C 0.179 176.553 176.300 0.123 0.000 1.021 145 R CA 0.118 56.321 56.100 0.172 0.000 1.088 145 R CB -0.146 30.226 30.300 0.120 0.000 1.278 145 R HN 0.662 nan 8.270 nan 0.000 0.557 146 D N -0.493 119.982 120.400 0.125 0.000 2.527 146 D HA 0.037 4.678 4.640 0.002 0.000 0.224 146 D C 0.342 176.696 176.300 0.089 0.000 1.217 146 D CA -0.267 53.784 54.000 0.085 0.000 0.819 146 D CB 0.556 41.395 40.800 0.064 0.000 1.061 146 D HN 0.130 nan 8.370 nan 0.000 0.515 147 R N -0.721 119.859 120.500 0.134 0.000 2.716 147 R HA 0.457 4.797 4.340 0.002 0.000 0.271 147 R C -1.498 174.913 176.300 0.186 0.000 1.028 147 R CA -0.786 55.398 56.100 0.140 0.000 0.883 147 R CB 0.403 30.791 30.300 0.146 0.000 1.250 147 R HN -0.241 nan 8.270 nan 0.000 0.465 148 N N 0.950 119.753 118.700 0.172 0.000 2.530 148 N HA 0.380 5.121 4.740 0.002 0.000 0.277 148 N C -0.958 174.833 175.510 0.469 0.000 1.168 148 N CA -0.088 53.080 53.050 0.198 0.000 0.979 148 N CB 0.795 39.405 38.487 0.205 0.000 1.141 148 N HN 0.505 nan 8.380 nan 0.000 0.459 149 W N 1.022 122.531 121.300 0.347 0.000 3.137 149 W HA 0.523 5.184 4.660 0.002 0.000 0.324 149 W C -2.212 174.226 176.519 -0.134 0.000 1.253 149 W CA -0.879 56.520 57.345 0.089 0.000 1.183 149 W CB 0.626 30.082 29.460 -0.007 0.000 1.424 149 W HN 0.427 nan 8.180 nan 0.000 0.566 150 Y N 1.025 121.122 120.300 -0.338 0.000 2.482 150 Y HA 0.494 5.045 4.550 0.001 0.000 0.334 150 Y C -1.708 173.982 175.900 -0.350 0.000 1.091 150 Y CA -1.118 56.618 58.100 -0.607 0.000 1.027 150 Y CB 1.887 39.250 38.460 -1.830 0.000 1.306 150 Y HN 0.341 nan 8.280 nan 0.000 0.446 151 V N 5.867 125.384 119.914 -0.661 0.000 2.350 151 V HA 0.380 4.501 4.120 0.002 0.000 0.276 151 V C -0.679 174.960 176.094 -0.758 0.000 1.028 151 V CA -0.547 61.448 62.300 -0.508 0.000 0.860 151 V CB 1.122 32.810 31.823 -0.225 0.000 0.990 151 V HN 0.659 nan 8.190 nan 0.000 0.453 152 Q N 8.724 128.263 119.800 -0.436 0.000 2.348 152 Q HA 0.466 4.807 4.340 0.002 0.000 0.265 152 Q C -2.663 173.352 176.000 0.024 0.000 0.998 152 Q CA -2.103 53.584 55.803 -0.193 0.000 0.831 152 Q CB 2.247 31.003 28.738 0.031 0.000 1.251 152 Q HN 0.443 nan 8.270 nan 0.000 0.456 153 P HA 0.118 nan 4.420 nan 0.000 0.271 153 P C -1.060 176.281 177.300 0.068 0.000 1.218 153 P CA 0.038 63.160 63.100 0.037 0.000 0.780 153 P CB 1.083 32.791 31.700 0.013 0.000 0.901 154 S N 1.307 117.018 115.700 0.018 0.000 2.550 154 S HA 0.450 4.921 4.470 0.002 0.000 0.270 154 S C -1.301 173.243 174.600 -0.094 0.000 1.145 154 S CA -0.794 57.363 58.200 -0.071 0.000 0.852 154 S CB 1.216 64.267 63.200 -0.247 0.000 1.119 154 S HN 0.658 nan 8.310 nan 0.000 0.465 155 C N 2.440 121.673 119.300 -0.112 0.000 2.386 155 C HA 0.809 5.270 4.460 0.002 0.000 0.318 155 C C 1.513 176.419 174.990 -0.139 0.000 1.128 155 C CA 0.187 59.145 59.018 -0.101 0.000 1.438 155 C CB -0.302 27.403 27.740 -0.059 0.000 1.987 155 C HN 1.202 nan 8.230 nan 0.000 0.426 156 A N 3.681 126.397 122.820 -0.173 0.000 1.969 156 A HA -0.072 4.249 4.320 0.002 0.000 0.218 156 A C 2.185 179.693 177.584 -0.128 0.000 1.169 156 A CA 2.442 54.358 52.037 -0.202 0.000 0.635 156 A CB -0.749 18.126 19.000 -0.208 0.000 0.810 156 A HN 1.143 nan 8.150 nan 0.000 0.445 157 T N -1.625 112.875 114.554 -0.089 0.000 2.821 157 T HA -0.141 4.210 4.350 0.002 0.000 0.267 157 T C 1.930 176.602 174.700 -0.047 0.000 1.046 157 T CA 1.931 63.995 62.100 -0.058 0.000 1.139 157 T CB -0.655 68.186 68.868 -0.045 0.000 0.871 157 T HN 0.702 nan 8.240 nan 0.000 0.454 158 S N 0.209 115.880 115.700 -0.048 0.000 2.524 158 S HA 0.466 4.937 4.470 0.002 0.000 0.216 158 S C 2.020 176.603 174.600 -0.027 0.000 0.987 158 S CA 0.524 58.706 58.200 -0.030 0.000 0.909 158 S CB -0.363 62.823 63.200 -0.023 0.000 0.781 158 S HN 1.208 nan 8.310 nan 0.000 0.521 159 G N 1.192 109.957 108.800 -0.058 0.000 2.199 159 G HA2 -0.225 3.736 3.960 0.002 0.000 0.254 159 G HA3 -0.225 3.736 3.960 0.002 0.000 0.254 159 G C -0.458 174.414 174.900 -0.046 0.000 0.982 159 G CA 0.060 45.125 45.100 -0.058 0.000 0.632 159 G HN 0.564 nan 8.290 nan 0.000 0.529 160 D N 0.645 121.023 120.400 -0.036 0.000 2.531 160 D HA 0.429 5.070 4.640 0.002 0.000 0.239 160 D C 1.465 177.745 176.300 -0.032 0.000 1.144 160 D CA 2.061 56.054 54.000 -0.011 0.000 0.869 160 D CB 0.390 41.185 40.800 -0.008 0.000 1.160 160 D HN 1.330 nan 8.370 nan 0.000 0.484 161 G N 1.663 110.480 108.800 0.028 0.000 2.241 161 G HA2 -0.308 3.653 3.960 0.002 0.000 0.244 161 G HA3 -0.308 3.653 3.960 0.002 0.000 0.244 161 G C 1.176 176.133 174.900 0.094 0.000 0.998 161 G CA 0.286 45.430 45.100 0.074 0.000 0.621 161 G HN 0.480 nan 8.290 nan 0.000 0.519 162 L N -0.927 120.239 121.223 -0.094 0.000 2.044 162 L HA 0.047 4.388 4.340 0.002 0.000 0.205 162 L C 2.561 179.307 176.870 -0.207 0.000 1.075 162 L CA 1.707 56.394 54.840 -0.254 0.000 0.747 162 L CB -0.561 41.193 42.059 -0.508 0.000 0.903 162 L HN 0.328 nan 8.230 nan 0.000 0.435 163 Y N 0.405 120.644 120.300 -0.102 0.000 2.314 163 Y HA -0.192 4.359 4.550 0.001 0.000 0.293 163 Y C 2.539 178.452 175.900 0.020 0.000 1.129 163 Y CA 0.808 58.771 58.100 -0.228 0.000 1.201 163 Y CB -0.172 38.087 38.460 -0.335 0.000 0.999 163 Y HN 0.155 nan 8.280 nan 0.000 0.541 164 E N -0.200 120.141 120.200 0.236 0.000 2.085 164 E HA -0.162 4.189 4.350 0.002 0.000 0.194 164 E C 2.531 179.305 176.600 0.289 0.000 0.994 164 E CA 1.323 57.882 56.400 0.264 0.000 0.801 164 E CB -0.785 29.062 29.700 0.244 0.000 0.743 164 E HN 0.470 nan 8.360 nan 0.000 0.453 165 G N 0.661 109.640 108.800 0.300 0.000 2.446 165 G HA2 -0.252 3.709 3.960 0.002 0.000 0.217 165 G HA3 -0.252 3.709 3.960 0.002 0.000 0.217 165 G C 1.525 176.527 174.900 0.169 0.000 1.168 165 G CA 0.788 46.017 45.100 0.216 0.000 0.771 165 G HN 0.163 nan 8.290 nan 0.000 0.551 166 L N 0.460 121.731 121.223 0.080 0.000 2.083 166 L HA -0.090 4.251 4.340 0.002 0.000 0.209 166 L C 3.178 180.237 176.870 0.314 0.000 1.083 166 L CA 1.468 56.307 54.840 -0.002 0.000 0.752 166 L CB -0.824 41.058 42.059 -0.295 0.000 0.899 166 L HN 0.187 nan 8.230 nan 0.000 0.433 167 T N -1.251 113.536 114.554 0.389 0.000 2.720 167 T HA -0.269 4.082 4.350 0.002 0.000 0.268 167 T C 1.353 176.193 174.700 0.234 0.000 1.037 167 T CA 1.674 63.987 62.100 0.355 0.000 1.144 167 T CB -0.381 68.685 68.868 0.330 0.000 0.864 167 T HN 0.518 nan 8.240 nan 0.000 0.444 168 W N 1.329 122.657 121.300 0.048 0.000 2.358 168 W HA -0.067 4.593 4.660 0.000 0.000 0.303 168 W C 1.662 178.186 176.519 0.009 0.000 1.208 168 W CA 0.431 57.731 57.345 -0.075 0.000 1.274 168 W CB -0.449 28.876 29.460 -0.224 0.000 1.138 168 W HN 0.040 nan 8.180 nan 0.000 0.515 169 L N 0.595 121.967 121.223 0.248 0.000 1.989 169 L HA -0.251 4.090 4.340 0.002 0.000 0.211 169 L C 2.500 179.407 176.870 0.062 0.000 1.071 169 L CA 2.597 57.527 54.840 0.149 0.000 0.749 169 L CB -1.764 40.506 42.059 0.351 0.000 0.890 169 L HN -0.008 nan 8.230 nan 0.000 0.431 170 T N -1.060 113.614 114.554 0.200 0.000 2.665 170 T HA -0.199 4.152 4.350 0.002 0.000 0.268 170 T C 2.009 176.685 174.700 -0.040 0.000 1.035 170 T CA 1.838 64.007 62.100 0.116 0.000 1.151 170 T CB -0.329 68.643 68.868 0.174 0.000 0.862 170 T HN 0.267 nan 8.240 nan 0.000 0.438 171 S N 1.079 116.703 115.700 -0.126 0.000 2.474 171 S HA 0.020 4.491 4.470 0.002 0.000 0.235 171 S C 1.608 176.018 174.600 -0.316 0.000 0.997 171 S CA 0.558 58.633 58.200 -0.208 0.000 0.949 171 S CB -0.141 62.923 63.200 -0.227 0.000 0.766 171 S HN 0.488 nan 8.310 nan 0.000 0.517 172 N N -0.541 117.890 118.700 -0.449 0.000 2.177 172 N HA 0.150 4.891 4.740 0.002 0.000 0.218 172 N C -0.812 174.553 175.510 -0.241 0.000 1.182 172 N CA 0.002 52.741 53.050 -0.519 0.000 0.882 172 N CB 0.751 38.547 38.487 -1.152 0.000 1.052 172 N HN 0.381 nan 8.380 nan 0.000 0.519 173 Y N 1.655 121.805 120.300 -0.251 0.000 2.377 173 Y HA 0.524 5.075 4.550 0.001 0.000 0.339 173 Y C 0.102 175.930 175.900 -0.121 0.000 1.011 173 Y CA -0.270 57.739 58.100 -0.151 0.000 1.093 173 Y CB 0.838 39.238 38.460 -0.099 0.000 1.201 173 Y HN -0.075 nan 8.280 nan 0.000 0.455 174 K N 0.000 119.942 120.400 -0.764 0.000 2.780 174 K HA 0.000 4.321 4.320 0.002 0.000 0.191 174 K CA 0.000 55.978 56.287 -0.514 0.000 0.838 174 K CB 0.000 nan 32.500 nan 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543