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 1opa_1_A DATA FIRST_RESID 1 DATA SEQUENCE TKDQNGTWEM ESNENFEGYM KALDIDFATR KIAVRLTQTK IIVQDGDNFK DATA SEQUENCE TKTNSTFRNY DLDFTVGVEF DEHTKGLDGR NVKTLVTWEG NTLVCVQKGE DATA SEQUENCE KENRGWKQWV EGDKLYLELT CGDQVCRQVF KKK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.177 174.700 -0.871 0.000 1.109 1 T CA 0.000 61.116 62.100 -1.641 0.000 1.349 1 T CB 0.000 68.221 68.868 -1.079 0.000 0.612 2 K N 0.904 120.878 120.400 -0.710 0.000 2.579 2 K HA 0.385 4.811 4.320 0.176 0.000 0.284 2 K C -1.912 174.771 176.600 0.138 0.000 0.990 2 K CA -0.769 55.446 56.287 -0.121 0.000 0.880 2 K CB 2.590 35.101 32.500 0.020 0.000 1.488 2 K HN 0.645 nan 8.250 nan 0.000 0.425 3 D N 2.066 122.553 120.400 0.146 0.000 2.317 3 D HA 0.127 4.872 4.640 0.176 0.000 0.252 3 D C -0.175 176.289 176.300 0.273 0.000 1.174 3 D CA 0.430 54.538 54.000 0.179 0.000 0.866 3 D CB 1.027 41.896 40.800 0.115 0.000 1.127 3 D HN 0.335 nan 8.370 nan 0.000 0.467 4 Q N 2.316 122.301 119.800 0.308 0.000 2.159 4 Q HA 0.135 4.580 4.340 0.176 0.000 0.217 4 Q C -0.362 175.902 176.000 0.440 0.000 0.818 4 Q CA -0.413 55.617 55.803 0.378 0.000 1.008 4 Q CB 0.270 29.247 28.738 0.400 0.000 1.148 4 Q HN 0.425 nan 8.270 nan 0.000 0.491 5 N N 0.880 119.751 118.700 0.285 0.000 2.454 5 N HA 0.335 5.181 4.740 0.176 0.000 0.254 5 N C 0.046 175.666 175.510 0.184 0.000 1.228 5 N CA 1.007 54.169 53.050 0.186 0.000 0.900 5 N CB 0.756 39.277 38.487 0.058 0.000 1.089 5 N HN 0.282 nan 8.380 nan 0.000 0.449 6 G N -0.097 108.741 108.800 0.063 0.000 2.368 6 G HA2 0.083 4.148 3.960 0.176 0.000 0.302 6 G HA3 0.083 4.148 3.960 0.176 0.000 0.302 6 G C -1.408 173.288 174.900 -0.340 0.000 1.329 6 G CA -0.935 43.985 45.100 -0.300 0.000 0.935 6 G HN 0.399 nan 8.290 nan 0.000 0.590 7 T N 0.677 114.935 114.554 -0.493 0.000 2.771 7 T HA 0.606 5.062 4.350 0.176 0.000 0.281 7 T C -1.166 173.280 174.700 -0.424 0.000 0.982 7 T CA 0.155 62.088 62.100 -0.279 0.000 0.978 7 T CB 0.745 69.513 68.868 -0.166 0.000 0.930 7 T HN 0.449 nan 8.240 nan 0.000 0.447 8 W N 1.892 123.187 121.300 -0.008 0.000 2.600 8 W HA 0.467 5.091 4.660 -0.061 0.000 0.325 8 W C 0.083 176.709 176.519 0.179 0.000 1.034 8 W CA -0.819 56.553 57.345 0.045 0.000 1.226 8 W CB 1.117 30.533 29.460 -0.073 0.000 1.379 8 W HN 0.508 nan 8.180 nan 0.000 0.466 9 E N 3.540 123.948 120.200 0.347 0.000 2.151 9 E HA 0.292 4.748 4.350 0.176 0.000 0.275 9 E C -0.301 176.358 176.600 0.098 0.000 0.936 9 E CA -1.131 55.398 56.400 0.215 0.000 0.777 9 E CB 1.970 31.714 29.700 0.074 0.000 1.108 9 E HN 0.466 nan 8.360 nan 0.000 0.401 10 M N 3.327 122.854 119.600 -0.122 0.000 2.251 10 M HA -0.071 4.514 4.480 0.176 0.000 0.343 10 M C 0.607 176.702 176.300 -0.341 0.000 1.245 10 M CA 1.082 56.009 55.300 -0.621 0.000 1.061 10 M CB 0.265 32.468 32.600 -0.661 0.000 1.723 10 M HN 0.598 nan 8.290 nan 0.000 0.449 11 E N 1.780 121.761 120.200 -0.365 0.000 2.572 11 E HA 0.260 4.716 4.350 0.176 0.000 0.220 11 E C -0.249 176.223 176.600 -0.213 0.000 0.945 11 E CA -0.458 55.811 56.400 -0.218 0.000 1.070 11 E CB 0.740 30.352 29.700 -0.147 0.000 1.090 11 E HN 0.508 nan 8.360 nan 0.000 0.506 12 S N 0.065 115.591 115.700 -0.289 0.000 2.537 12 S HA 0.487 5.063 4.470 0.176 0.000 0.271 12 S C -2.133 172.309 174.600 -0.264 0.000 1.148 12 S CA -0.796 57.275 58.200 -0.214 0.000 0.868 12 S CB 1.583 64.685 63.200 -0.164 0.000 1.115 12 S HN 0.165 nan 8.310 nan 0.000 0.461 13 N N 2.517 121.110 118.700 -0.180 0.000 2.747 13 N HA 0.202 5.047 4.740 0.176 0.000 0.262 13 N C -1.612 173.860 175.510 -0.064 0.000 1.261 13 N CA -0.256 52.695 53.050 -0.165 0.000 0.809 13 N CB 1.580 39.944 38.487 -0.206 0.000 1.450 13 N HN 0.758 nan 8.380 nan 0.000 0.560 14 E N 2.370 122.552 120.200 -0.030 0.000 2.175 14 E HA 0.297 4.752 4.350 0.176 0.000 0.278 14 E C -0.244 176.395 176.600 0.066 0.000 0.969 14 E CA -0.314 56.096 56.400 0.017 0.000 0.796 14 E CB 0.541 30.250 29.700 0.015 0.000 1.104 14 E HN 0.508 nan 8.360 nan 0.000 0.395 15 N N 3.527 122.276 118.700 0.082 0.000 2.721 15 N HA -0.258 4.588 4.740 0.176 0.000 0.249 15 N C -0.289 175.327 175.510 0.178 0.000 1.072 15 N CA 0.622 53.736 53.050 0.106 0.000 0.710 15 N CB -1.315 37.224 38.487 0.086 0.000 0.993 15 N HN 0.595 nan 8.380 nan 0.000 0.547 16 F N 0.685 120.650 119.950 0.026 0.000 2.293 16 F HA 0.018 4.658 4.527 0.188 0.000 0.300 16 F C 2.168 178.029 175.800 0.101 0.000 1.086 16 F CA 1.655 59.693 58.000 0.064 0.000 1.375 16 F CB -0.036 38.974 39.000 0.016 0.000 1.045 16 F HN 0.325 nan 8.300 nan 0.000 0.516 17 E N 0.315 120.525 120.200 0.018 0.000 2.072 17 E HA -0.131 4.325 4.350 0.176 0.000 0.191 17 E C 2.467 179.023 176.600 -0.073 0.000 0.985 17 E CA 1.245 57.594 56.400 -0.085 0.000 0.801 17 E CB -0.790 28.896 29.700 -0.023 0.000 0.750 17 E HN 0.443 nan 8.360 nan 0.000 0.452 18 G N -0.026 108.776 108.800 0.004 0.000 2.418 18 G HA2 -0.303 3.763 3.960 0.176 0.000 0.217 18 G HA3 -0.303 3.763 3.960 0.176 0.000 0.217 18 G C 1.557 176.465 174.900 0.013 0.000 1.158 18 G CA 0.934 46.044 45.100 0.016 0.000 0.771 18 G HN 0.371 nan 8.290 nan 0.000 0.545 19 Y N 1.159 121.405 120.300 -0.090 0.000 2.114 19 Y HA -0.100 4.560 4.550 0.183 0.000 0.284 19 Y C 2.884 178.678 175.900 -0.177 0.000 1.143 19 Y CA 1.949 59.989 58.100 -0.100 0.000 1.135 19 Y CB -0.246 38.181 38.460 -0.055 0.000 0.980 19 Y HN 0.150 nan 8.280 nan 0.000 0.499 20 M N 0.001 119.356 119.600 -0.408 0.000 2.213 20 M HA -0.215 4.371 4.480 0.176 0.000 0.263 20 M C 2.294 178.418 176.300 -0.292 0.000 1.062 20 M CA 1.890 56.913 55.300 -0.462 0.000 1.105 20 M CB -0.346 31.970 32.600 -0.473 0.000 1.385 20 M HN 0.196 nan 8.290 nan 0.000 0.417 21 K N 0.666 120.948 120.400 -0.196 0.000 2.103 21 K HA -0.063 4.363 4.320 0.176 0.000 0.204 21 K C 1.939 178.470 176.600 -0.115 0.000 1.052 21 K CA 1.204 57.424 56.287 -0.112 0.000 0.945 21 K CB -0.002 32.465 32.500 -0.055 0.000 0.722 21 K HN 0.262 nan 8.250 nan 0.000 0.443 22 A N 0.916 123.650 122.820 -0.143 0.000 2.015 22 A HA -0.055 4.371 4.320 0.176 0.000 0.219 22 A C 1.832 179.313 177.584 -0.172 0.000 1.163 22 A CA 0.926 52.886 52.037 -0.129 0.000 0.646 22 A CB -0.350 18.585 19.000 -0.109 0.000 0.806 22 A HN 0.306 nan 8.150 nan 0.000 0.448 23 L N -0.549 120.515 121.223 -0.265 0.000 2.599 23 L HA -0.013 4.432 4.340 0.176 0.000 0.230 23 L C -0.198 176.585 176.870 -0.145 0.000 1.141 23 L CA 0.286 54.984 54.840 -0.237 0.000 0.877 23 L CB -0.425 41.425 42.059 -0.349 0.000 1.009 23 L HN 0.391 nan 8.230 nan 0.000 0.447 24 D N 0.083 120.413 120.400 -0.117 0.000 2.870 24 D HA -0.187 4.559 4.640 0.176 0.000 0.228 24 D C 0.186 176.453 176.300 -0.055 0.000 1.147 24 D CA 0.667 54.626 54.000 -0.069 0.000 0.757 24 D CB -1.537 39.233 40.800 -0.048 0.000 1.091 24 D HN 0.308 nan 8.370 nan 0.000 0.429 25 I N 2.153 122.674 120.570 -0.082 0.000 2.556 25 I HA -0.041 4.235 4.170 0.176 0.000 0.284 25 I C 1.455 177.557 176.117 -0.025 0.000 1.114 25 I CA -0.068 61.198 61.300 -0.057 0.000 1.418 25 I CB 0.492 38.434 38.000 -0.097 0.000 1.394 25 I HN 0.013 nan 8.210 nan 0.000 0.552 26 D N 5.749 126.154 120.400 0.009 0.000 2.382 26 D HA -0.135 4.610 4.640 0.176 0.000 0.240 26 D C 0.970 177.307 176.300 0.062 0.000 1.146 26 D CA -0.266 53.765 54.000 0.052 0.000 0.897 26 D CB 1.064 41.900 40.800 0.060 0.000 1.197 26 D HN 0.497 nan 8.370 nan 0.000 0.432 27 F N 2.070 122.002 119.950 -0.031 0.000 2.063 27 F HA -0.249 4.385 4.527 0.178 0.000 0.298 27 F C 2.468 178.249 175.800 -0.032 0.000 1.109 27 F CA 2.543 60.523 58.000 -0.034 0.000 1.212 27 F CB -0.546 38.438 39.000 -0.026 0.000 0.973 27 F HN 0.543 nan 8.300 nan 0.000 0.480 28 A N -0.705 122.117 122.820 0.004 0.000 1.883 28 A HA -0.210 4.216 4.320 0.176 0.000 0.217 28 A C 2.185 179.684 177.584 -0.143 0.000 1.186 28 A CA 2.432 54.421 52.037 -0.080 0.000 0.624 28 A CB -1.476 17.553 19.000 0.049 0.000 0.822 28 A HN 0.476 nan 8.150 nan 0.000 0.444 29 T N -0.375 114.134 114.554 -0.075 0.000 2.821 29 T HA -0.106 4.350 4.350 0.176 0.000 0.267 29 T C 2.009 176.586 174.700 -0.206 0.000 1.046 29 T CA 1.317 63.377 62.100 -0.066 0.000 1.139 29 T CB -0.225 68.676 68.868 0.055 0.000 0.871 29 T HN 0.494 nan 8.240 nan 0.000 0.454 30 R N 0.996 121.358 120.500 -0.230 0.000 2.081 30 R HA -0.022 4.423 4.340 0.176 0.000 0.235 30 R C 2.486 178.596 176.300 -0.317 0.000 1.131 30 R CA 0.880 56.819 56.100 -0.268 0.000 0.960 30 R CB -0.150 29.995 30.300 -0.259 0.000 0.856 30 R HN 0.212 nan 8.270 nan 0.000 0.436 31 K N 1.062 121.214 120.400 -0.413 0.000 2.063 31 K HA -0.143 4.283 4.320 0.176 0.000 0.208 31 K C 2.022 178.452 176.600 -0.283 0.000 1.048 31 K CA 1.379 57.451 56.287 -0.359 0.000 0.928 31 K CB -0.316 31.936 32.500 -0.413 0.000 0.713 31 K HN 0.430 nan 8.250 nan 0.000 0.442 32 I N -3.159 117.208 120.570 -0.338 0.000 3.812 32 I HA 0.220 4.496 4.170 0.176 0.000 0.320 32 I C 1.688 177.335 176.117 -0.783 0.000 1.276 32 I CA 0.184 61.232 61.300 -0.420 0.000 1.164 32 I CB 0.078 37.877 38.000 -0.334 0.000 1.009 32 I HN -0.182 nan 8.210 nan 0.000 0.431 33 A N 1.301 123.725 122.820 -0.661 0.000 1.911 33 A HA 0.201 4.627 4.320 0.176 0.000 0.212 33 A C 1.454 178.994 177.584 -0.073 0.000 1.189 33 A CA 0.359 52.058 52.037 -0.563 0.000 0.639 33 A CB -0.525 18.343 19.000 -0.221 0.000 0.839 33 A HN 0.240 nan 8.150 nan 0.000 0.449 34 V N 3.781 123.707 119.914 0.021 0.000 2.278 34 V HA 0.004 4.230 4.120 0.176 0.000 0.235 34 V C 0.174 176.265 176.094 -0.005 0.000 1.281 34 V CA 0.109 62.493 62.300 0.139 0.000 1.351 34 V CB -1.567 30.319 31.823 0.106 0.000 1.411 34 V HN 0.296 nan 8.190 nan 0.000 0.491 35 R N 3.134 123.612 120.500 -0.036 0.000 2.390 35 R HA 0.291 4.737 4.340 0.176 0.000 0.291 35 R C 0.673 176.914 176.300 -0.099 0.000 1.070 35 R CA -0.542 55.528 56.100 -0.051 0.000 1.014 35 R CB 1.294 31.587 30.300 -0.012 0.000 1.007 35 R HN 0.355 nan 8.270 nan 0.000 0.466 36 L N 1.218 122.390 121.223 -0.084 0.000 2.554 36 L HA 0.123 4.569 4.340 0.176 0.000 0.225 36 L C 0.448 177.248 176.870 -0.118 0.000 1.104 36 L CA 0.989 55.762 54.840 -0.112 0.000 0.866 36 L CB -0.007 42.001 42.059 -0.085 0.000 1.047 36 L HN 0.444 nan 8.230 nan 0.000 0.468 37 T N 1.817 116.324 114.554 -0.079 0.000 2.770 37 T HA 0.556 5.012 4.350 0.176 0.000 0.283 37 T C -0.132 174.546 174.700 -0.036 0.000 0.988 37 T CA -0.232 61.830 62.100 -0.062 0.000 0.957 37 T CB 1.878 70.726 68.868 -0.032 0.000 0.930 37 T HN 0.104 nan 8.240 nan 0.000 0.443 38 Q N 1.603 121.390 119.800 -0.023 0.000 2.377 38 Q HA 0.500 4.946 4.340 0.176 0.000 0.279 38 Q C -1.214 174.883 176.000 0.162 0.000 1.049 38 Q CA -0.917 54.921 55.803 0.059 0.000 0.825 38 Q CB 2.690 31.469 28.738 0.069 0.000 1.401 38 Q HN 0.493 nan 8.270 nan 0.000 0.404 39 T N 1.568 116.218 114.554 0.161 0.000 2.841 39 T HA 0.465 4.920 4.350 0.176 0.000 0.283 39 T C -0.885 173.900 174.700 0.141 0.000 1.000 39 T CA -0.682 61.522 62.100 0.173 0.000 0.977 39 T CB 1.525 70.449 68.868 0.093 0.000 0.979 39 T HN 0.268 nan 8.240 nan 0.000 0.446 40 K N 2.503 122.976 120.400 0.122 0.000 2.323 40 K HA 0.662 5.088 4.320 0.176 0.000 0.259 40 K C -1.208 175.459 176.600 0.112 0.000 0.947 40 K CA -0.873 55.407 56.287 -0.011 0.000 0.819 40 K CB 1.071 33.338 32.500 -0.388 0.000 1.109 40 K HN 0.562 nan 8.250 nan 0.000 0.429 41 I N 4.213 124.832 120.570 0.083 0.000 2.465 41 I HA 0.500 4.776 4.170 0.176 0.000 0.291 41 I C -1.555 174.623 176.117 0.102 0.000 1.014 41 I CA -0.419 60.940 61.300 0.098 0.000 1.093 41 I CB 1.242 39.262 38.000 0.034 0.000 1.267 41 I HN 0.556 nan 8.210 nan 0.000 0.431 42 I N 7.313 127.974 120.570 0.152 0.000 2.436 42 I HA 0.476 4.751 4.170 0.176 0.000 0.289 42 I C -1.039 175.116 176.117 0.064 0.000 1.010 42 I CA -1.014 60.369 61.300 0.138 0.000 1.098 42 I CB 2.062 40.207 38.000 0.243 0.000 1.266 42 I HN 0.319 nan 8.210 nan 0.000 0.434 43 V N 6.065 125.974 119.914 -0.007 0.000 2.357 43 V HA 0.394 4.620 4.120 0.176 0.000 0.284 43 V C -0.314 175.668 176.094 -0.186 0.000 1.018 43 V CA -0.542 61.716 62.300 -0.070 0.000 0.841 43 V CB 1.403 33.188 31.823 -0.063 0.000 0.991 43 V HN 0.761 nan 8.190 nan 0.000 0.437 44 Q N 3.280 122.925 119.800 -0.258 0.000 2.309 44 Q HA 0.500 4.946 4.340 0.176 0.000 0.270 44 Q C -1.788 174.038 176.000 -0.291 0.000 1.023 44 Q CA -0.513 54.981 55.803 -0.515 0.000 0.758 44 Q CB 1.954 30.260 28.738 -0.721 0.000 1.247 44 Q HN 0.791 nan 8.270 nan 0.000 0.455 45 D N 3.535 123.788 120.400 -0.244 0.000 2.421 45 D HA 0.472 5.218 4.640 0.176 0.000 0.254 45 D C 0.600 176.846 176.300 -0.089 0.000 1.238 45 D CA 0.981 54.907 54.000 -0.124 0.000 0.919 45 D CB 0.866 41.614 40.800 -0.087 0.000 1.152 45 D HN 0.846 nan 8.370 nan 0.000 0.552 46 G N 4.654 113.423 108.800 -0.053 0.000 2.596 46 G HA2 -0.380 3.686 3.960 0.176 0.000 0.304 46 G HA3 -0.380 3.686 3.960 0.176 0.000 0.304 46 G C 0.809 175.761 174.900 0.087 0.000 1.189 46 G CA 0.709 45.824 45.100 0.025 0.000 0.986 46 G HN 0.611 nan 8.290 nan 0.000 0.548 47 D N 1.413 121.897 120.400 0.140 0.000 2.355 47 D HA 0.120 4.866 4.640 0.176 0.000 0.218 47 D C 0.774 177.212 176.300 0.230 0.000 1.004 47 D CA 0.713 54.866 54.000 0.254 0.000 0.880 47 D CB -0.418 40.514 40.800 0.219 0.000 0.911 47 D HN 0.528 nan 8.370 nan 0.000 0.528 48 N N -0.413 118.324 118.700 0.063 0.000 2.438 48 N HA 0.396 5.242 4.740 0.176 0.000 0.282 48 N C -1.257 174.166 175.510 -0.144 0.000 1.037 48 N CA -0.449 52.600 53.050 -0.000 0.000 0.942 48 N CB 0.783 39.246 38.487 -0.040 0.000 1.136 48 N HN -0.088 nan 8.380 nan 0.000 0.481 49 F N 1.119 120.835 119.950 -0.390 0.000 2.520 49 F HA 0.473 5.101 4.527 0.168 0.000 0.322 49 F C -0.054 175.474 175.800 -0.452 0.000 1.103 49 F CA -0.790 56.909 58.000 -0.501 0.000 0.926 49 F CB 1.750 40.156 39.000 -0.990 0.000 1.154 49 F HN 0.120 nan 8.300 nan 0.000 0.453 50 K N 1.662 121.996 120.400 -0.109 0.000 2.502 50 K HA 0.585 5.010 4.320 0.176 0.000 0.254 50 K C -0.698 175.894 176.600 -0.013 0.000 0.947 50 K CA -0.652 55.590 56.287 -0.074 0.000 0.834 50 K CB 1.893 34.353 32.500 -0.067 0.000 1.112 50 K HN 0.651 nan 8.250 nan 0.000 0.427 51 T N -0.381 114.182 114.554 0.016 0.000 2.907 51 T HA 0.591 5.047 4.350 0.176 0.000 0.292 51 T C -0.793 173.930 174.700 0.039 0.000 1.043 51 T CA -1.096 61.034 62.100 0.050 0.000 1.003 51 T CB 1.473 70.394 68.868 0.088 0.000 1.084 51 T HN 0.280 nan 8.240 nan 0.000 0.483 52 K N 1.624 122.045 120.400 0.034 0.000 2.443 52 K HA 0.530 4.955 4.320 0.176 0.000 0.252 52 K C -1.179 175.445 176.600 0.040 0.000 0.933 52 K CA -0.839 55.469 56.287 0.035 0.000 0.792 52 K CB 2.473 34.986 32.500 0.022 0.000 1.185 52 K HN 0.699 nan 8.250 nan 0.000 0.425 53 T N 2.625 117.219 114.554 0.066 0.000 2.893 53 T HA 0.300 4.756 4.350 0.176 0.000 0.324 53 T C -0.693 174.060 174.700 0.088 0.000 1.082 53 T CA -0.821 61.317 62.100 0.064 0.000 0.983 53 T CB 0.205 69.115 68.868 0.072 0.000 1.005 53 T HN 0.337 nan 8.240 nan 0.000 0.475 54 N N 2.444 121.189 118.700 0.075 0.000 2.408 54 N HA 0.618 5.464 4.740 0.176 0.000 0.280 54 N C -0.355 175.200 175.510 0.075 0.000 1.002 54 N CA -0.560 52.532 53.050 0.070 0.000 0.907 54 N CB 1.951 40.469 38.487 0.052 0.000 1.161 54 N HN 0.664 nan 8.380 nan 0.000 0.488 55 S N -0.449 115.301 115.700 0.082 0.000 2.697 55 S HA 0.412 4.987 4.470 0.176 0.000 0.289 55 S C 0.702 175.358 174.600 0.093 0.000 1.149 55 S CA -0.542 57.709 58.200 0.086 0.000 0.850 55 S CB 1.284 64.550 63.200 0.110 0.000 1.151 55 S HN 0.290 nan 8.310 nan 0.000 0.491 56 T N 0.983 115.597 114.554 0.099 0.000 2.962 56 T HA 0.026 4.481 4.350 0.176 0.000 0.270 56 T C 1.113 175.911 174.700 0.162 0.000 1.088 56 T CA 1.373 63.533 62.100 0.101 0.000 1.127 56 T CB -0.586 68.333 68.868 0.084 0.000 0.883 56 T HN 0.521 nan 8.240 nan 0.000 0.493 57 F N 1.513 121.482 119.950 0.032 0.000 2.118 57 F HA 0.335 4.966 4.527 0.173 0.000 0.293 57 F C 1.063 176.893 175.800 0.051 0.000 1.102 57 F CA 0.562 58.587 58.000 0.041 0.000 1.247 57 F CB 0.223 39.255 39.000 0.053 0.000 1.017 57 F HN -0.094 nan 8.300 nan 0.000 0.475 58 R N -0.636 119.835 120.500 -0.048 0.000 2.712 58 R HA 0.307 4.752 4.340 0.176 0.000 0.272 58 R C -1.821 174.499 176.300 0.034 0.000 1.032 58 R CA -0.664 55.347 56.100 -0.147 0.000 0.874 58 R CB 1.156 31.268 30.300 -0.312 0.000 1.256 58 R HN 0.161 nan 8.270 nan 0.000 0.468 59 N N 0.415 119.141 118.700 0.044 0.000 2.272 59 N HA 0.337 5.182 4.740 0.176 0.000 0.305 59 N C -1.984 173.622 175.510 0.160 0.000 1.103 59 N CA -0.568 52.536 53.050 0.090 0.000 0.791 59 N CB 2.049 40.561 38.487 0.043 0.000 1.356 59 N HN 0.289 nan 8.380 nan 0.000 0.486 60 Y N 0.933 121.258 120.300 0.041 0.000 2.446 60 Y HA 0.332 4.986 4.550 0.174 0.000 0.345 60 Y C -1.355 174.573 175.900 0.047 0.000 0.984 60 Y CA -0.587 57.547 58.100 0.056 0.000 1.058 60 Y CB 1.293 39.798 38.460 0.075 0.000 1.220 60 Y HN 0.480 nan 8.280 nan 0.000 0.455 61 D N 5.895 126.163 120.400 -0.220 0.000 2.787 61 D HA 0.444 5.189 4.640 0.176 0.000 0.246 61 D C -1.705 174.510 176.300 -0.141 0.000 1.150 61 D CA -0.339 53.602 54.000 -0.100 0.000 0.864 61 D CB 2.795 43.541 40.800 -0.090 0.000 1.481 61 D HN 0.413 nan 8.370 nan 0.000 0.509 62 L N 1.623 122.858 121.223 0.020 0.000 2.464 62 L HA 0.420 4.865 4.340 0.176 0.000 0.266 62 L C -1.725 175.216 176.870 0.118 0.000 0.965 62 L CA -0.324 54.588 54.840 0.120 0.000 0.833 62 L CB 2.174 44.446 42.059 0.356 0.000 1.296 62 L HN 0.113 nan 8.230 nan 0.000 0.405 63 D N 4.238 124.670 120.400 0.053 0.000 2.481 63 D HA 0.787 5.533 4.640 0.176 0.000 0.244 63 D C -1.164 175.084 176.300 -0.087 0.000 1.057 63 D CA 0.455 54.411 54.000 -0.073 0.000 0.848 63 D CB 1.670 42.417 40.800 -0.089 0.000 1.388 63 D HN 0.328 nan 8.370 nan 0.000 0.475 64 F N -1.904 117.967 119.950 -0.131 0.000 2.770 64 F HA 0.617 5.247 4.527 0.171 0.000 0.313 64 F C -1.227 174.556 175.800 -0.028 0.000 1.154 64 F CA -0.967 56.876 58.000 -0.263 0.000 0.923 64 F CB 1.042 39.883 39.000 -0.265 0.000 1.301 64 F HN 0.022 nan 8.300 nan 0.000 0.449 65 T N 1.899 116.577 114.554 0.206 0.000 2.807 65 T HA 0.537 4.992 4.350 0.176 0.000 0.279 65 T C -0.623 174.273 174.700 0.326 0.000 0.993 65 T CA -0.672 61.562 62.100 0.223 0.000 0.970 65 T CB 1.837 70.779 68.868 0.123 0.000 0.950 65 T HN 0.661 nan 8.240 nan 0.000 0.441 66 V N 3.246 123.360 119.914 0.334 0.000 2.557 66 V HA 0.330 4.555 4.120 0.176 0.000 0.301 66 V C 1.584 177.774 176.094 0.159 0.000 1.026 66 V CA 1.744 64.173 62.300 0.215 0.000 1.137 66 V CB 0.265 32.217 31.823 0.215 0.000 0.917 66 V HN 1.287 nan 8.190 nan 0.000 0.484 67 G N 3.843 112.700 108.800 0.095 0.000 2.176 67 G HA2 -0.198 3.868 3.960 0.176 0.000 0.253 67 G HA3 -0.198 3.868 3.960 0.176 0.000 0.253 67 G C -0.022 174.934 174.900 0.093 0.000 0.979 67 G CA 0.024 45.174 45.100 0.083 0.000 0.641 67 G HN 0.860 nan 8.290 nan 0.000 0.530 68 V N 1.408 121.402 119.914 0.133 0.000 2.357 68 V HA 0.471 4.696 4.120 0.176 0.000 0.284 68 V C 0.549 176.769 176.094 0.211 0.000 1.018 68 V CA -0.818 61.568 62.300 0.144 0.000 0.841 68 V CB 1.709 33.617 31.823 0.142 0.000 0.991 68 V HN 0.428 nan 8.190 nan 0.000 0.437 69 E N 4.711 124.994 120.200 0.139 0.000 2.392 69 E HA 0.380 4.835 4.350 0.176 0.000 0.264 69 E C -1.179 175.552 176.600 0.219 0.000 1.024 69 E CA -0.183 56.277 56.400 0.099 0.000 0.903 69 E CB 0.742 30.449 29.700 0.011 0.000 0.963 69 E HN 0.574 nan 8.360 nan 0.000 0.432 70 F N 0.865 120.814 119.950 -0.001 0.000 2.662 70 F HA 0.449 5.080 4.527 0.174 0.000 0.312 70 F C -1.143 174.668 175.800 0.019 0.000 1.113 70 F CA -1.366 56.652 58.000 0.029 0.000 0.951 70 F CB 0.989 40.027 39.000 0.063 0.000 1.344 70 F HN 0.123 nan 8.300 nan 0.000 0.462 71 D N 1.621 122.118 120.400 0.162 0.000 2.225 71 D HA 0.224 4.970 4.640 0.176 0.000 0.248 71 D C -1.061 175.330 176.300 0.152 0.000 1.096 71 D CA -0.015 54.001 54.000 0.026 0.000 0.863 71 D CB 2.185 43.036 40.800 0.084 0.000 1.156 71 D HN 0.761 nan 8.370 nan 0.000 0.450 72 E N 1.462 121.629 120.200 -0.054 0.000 2.199 72 E HA 0.264 4.719 4.350 0.176 0.000 0.269 72 E C -1.219 175.326 176.600 -0.092 0.000 0.899 72 E CA -0.809 55.667 56.400 0.127 0.000 0.772 72 E CB 0.946 30.691 29.700 0.076 0.000 1.155 72 E HN 0.337 nan 8.360 nan 0.000 0.408 73 H N 1.755 120.905 119.070 0.132 0.000 2.685 73 H HA 0.175 4.836 4.556 0.175 0.000 0.307 73 H C -0.273 175.144 175.328 0.149 0.000 1.017 73 H CA -0.566 55.545 56.048 0.104 0.000 1.237 73 H CB 1.387 31.198 29.762 0.082 0.000 1.409 73 H HN 0.350 nan 8.280 nan 0.000 0.488 74 T N 0.928 115.602 114.554 0.199 0.000 4.099 74 T HA 0.051 4.506 4.350 0.176 0.000 0.223 74 T C 0.307 175.145 174.700 0.229 0.000 0.968 74 T CA -1.110 61.139 62.100 0.247 0.000 0.966 74 T CB -0.884 68.071 68.868 0.146 0.000 1.328 74 T HN 0.567 nan 8.240 nan 0.000 0.783 75 K N 0.438 120.981 120.400 0.239 0.000 2.448 75 K HA 0.370 4.795 4.320 0.176 0.000 0.278 75 K C 1.293 178.017 176.600 0.207 0.000 1.009 75 K CA 0.222 56.615 56.287 0.177 0.000 0.995 75 K CB -0.023 32.559 32.500 0.136 0.000 0.917 75 K HN 0.428 nan 8.250 nan 0.000 0.481 76 G N 1.287 110.173 108.800 0.143 0.000 2.199 76 G HA2 -0.274 3.791 3.960 0.176 0.000 0.254 76 G HA3 -0.274 3.791 3.960 0.176 0.000 0.254 76 G C -0.037 174.954 174.900 0.151 0.000 0.982 76 G CA 0.427 45.609 45.100 0.137 0.000 0.632 76 G HN 0.561 nan 8.290 nan 0.000 0.529 77 L N 0.378 121.686 121.223 0.142 0.000 2.692 77 L HA 0.534 4.979 4.340 0.176 0.000 0.213 77 L C 1.868 178.770 176.870 0.054 0.000 1.546 77 L CA 1.224 56.118 54.840 0.090 0.000 2.855 77 L CB -0.177 41.909 42.059 0.045 0.000 2.652 77 L HN 0.071 nan 8.230 nan 0.000 0.901 78 D N -0.525 119.887 120.400 0.020 0.000 2.349 78 D HA 0.103 4.848 4.640 0.176 0.000 0.215 78 D C 1.148 177.464 176.300 0.026 0.000 1.016 78 D CA 0.797 54.798 54.000 0.002 0.000 0.870 78 D CB -0.185 40.590 40.800 -0.041 0.000 0.917 78 D HN 0.685 nan 8.370 nan 0.000 0.524 79 G N 1.063 109.898 108.800 0.058 0.000 2.273 79 G HA2 -0.327 3.739 3.960 0.176 0.000 0.280 79 G HA3 -0.327 3.739 3.960 0.176 0.000 0.280 79 G C 0.056 174.986 174.900 0.049 0.000 1.047 79 G CA 0.105 45.247 45.100 0.070 0.000 0.869 79 G HN 0.421 nan 8.290 nan 0.000 0.502 80 R N -0.655 119.863 120.500 0.030 0.000 2.691 80 R HA 0.452 4.898 4.340 0.176 0.000 0.259 80 R C -0.188 176.094 176.300 -0.029 0.000 1.048 80 R CA -0.916 55.183 56.100 -0.002 0.000 1.086 80 R CB 0.591 30.879 30.300 -0.021 0.000 1.166 80 R HN 0.181 nan 8.270 nan 0.000 0.526 81 N N 1.011 119.665 118.700 -0.076 0.000 2.421 81 N HA 0.320 5.165 4.740 0.176 0.000 0.285 81 N C -0.865 174.551 175.510 -0.156 0.000 1.027 81 N CA -0.288 52.650 53.050 -0.186 0.000 0.918 81 N CB 2.028 40.404 38.487 -0.185 0.000 1.152 81 N HN 0.317 nan 8.380 nan 0.000 0.485 82 V N -0.856 118.946 119.914 -0.187 0.000 3.078 82 V HA 0.577 4.803 4.120 0.176 0.000 0.311 82 V C -0.443 175.525 176.094 -0.210 0.000 1.138 82 V CA -1.069 61.134 62.300 -0.162 0.000 1.007 82 V CB 2.378 34.121 31.823 -0.132 0.000 1.045 82 V HN 0.345 nan 8.190 nan 0.000 0.432 83 K N 1.811 122.089 120.400 -0.203 0.000 2.263 83 K HA 0.627 5.053 4.320 0.176 0.000 0.272 83 K C -0.603 175.794 176.600 -0.337 0.000 1.033 83 K CA -0.303 55.839 56.287 -0.243 0.000 0.884 83 K CB 1.671 34.073 32.500 -0.163 0.000 1.107 83 K HN 0.894 nan 8.250 nan 0.000 0.460 84 T N 3.261 117.474 114.554 -0.568 0.000 2.824 84 T HA 0.462 4.918 4.350 0.176 0.000 0.280 84 T C -0.972 173.338 174.700 -0.649 0.000 0.995 84 T CA -0.658 61.012 62.100 -0.718 0.000 1.009 84 T CB 0.961 69.178 68.868 -1.085 0.000 0.955 84 T HN 0.284 nan 8.240 nan 0.000 0.452 85 L N 3.698 124.657 121.223 -0.440 0.000 2.436 85 L HA 0.743 5.188 4.340 0.176 0.000 0.268 85 L C -1.463 175.186 176.870 -0.369 0.000 0.974 85 L CA -0.628 54.044 54.840 -0.280 0.000 0.826 85 L CB 1.985 43.928 42.059 -0.194 0.000 1.291 85 L HN 0.468 nan 8.230 nan 0.000 0.406 86 V N 3.524 123.240 119.914 -0.330 0.000 2.448 86 V HA 0.814 5.039 4.120 0.176 0.000 0.295 86 V C 0.006 175.910 176.094 -0.317 0.000 1.025 86 V CA -0.054 61.946 62.300 -0.500 0.000 0.859 86 V CB 1.651 33.016 31.823 -0.763 0.000 0.988 86 V HN 0.941 nan 8.190 nan 0.000 0.431 87 T N 0.130 114.489 114.554 -0.326 0.000 2.838 87 T HA 0.668 5.123 4.350 0.176 0.000 0.292 87 T C -1.213 173.349 174.700 -0.229 0.000 1.113 87 T CA -0.830 61.149 62.100 -0.202 0.000 1.008 87 T CB 1.616 70.436 68.868 -0.079 0.000 1.259 87 T HN 0.413 nan 8.240 nan 0.000 0.520 88 W N 0.558 121.873 121.300 0.026 0.000 2.433 88 W HA 0.594 5.355 4.660 0.167 0.000 0.315 88 W C 0.357 176.885 176.519 0.014 0.000 1.087 88 W CA -0.450 56.921 57.345 0.042 0.000 1.205 88 W CB 1.152 30.657 29.460 0.076 0.000 1.288 88 W HN 0.766 nan 8.180 nan 0.000 0.504 89 E N 2.913 123.287 120.200 0.290 0.000 2.255 89 E HA 0.422 4.878 4.350 0.176 0.000 0.245 89 E C 0.821 177.510 176.600 0.147 0.000 0.909 89 E CA 0.285 56.773 56.400 0.147 0.000 0.747 89 E CB 0.201 29.938 29.700 0.063 0.000 1.215 89 E HN 0.669 nan 8.360 nan 0.000 0.424 90 G N 4.528 113.397 108.800 0.115 0.000 2.596 90 G HA2 -0.373 3.692 3.960 0.176 0.000 0.304 90 G HA3 -0.373 3.692 3.960 0.176 0.000 0.304 90 G C 0.569 175.515 174.900 0.077 0.000 1.189 90 G CA 0.341 45.473 45.100 0.054 0.000 0.986 90 G HN 0.586 nan 8.290 nan 0.000 0.548 91 N N 1.731 120.481 118.700 0.083 0.000 2.251 91 N HA 0.239 5.085 4.740 0.176 0.000 0.217 91 N C -0.069 175.683 175.510 0.404 0.000 1.124 91 N CA 0.798 53.928 53.050 0.134 0.000 0.843 91 N CB 0.585 39.107 38.487 0.058 0.000 1.024 91 N HN 0.512 nan 8.380 nan 0.000 0.501 92 T N 1.172 115.957 114.554 0.385 0.000 2.767 92 T HA 0.289 4.744 4.350 0.176 0.000 0.284 92 T C -0.019 174.920 174.700 0.399 0.000 0.973 92 T CA -0.496 61.828 62.100 0.373 0.000 0.996 92 T CB 1.860 70.793 68.868 0.107 0.000 0.927 92 T HN -0.061 nan 8.240 nan 0.000 0.456 93 L N 5.283 126.661 121.223 0.258 0.000 2.313 93 L HA 0.485 4.930 4.340 0.176 0.000 0.282 93 L C -0.730 176.094 176.870 -0.076 0.000 1.092 93 L CA 0.012 54.746 54.840 -0.177 0.000 0.831 93 L CB 0.468 42.354 42.059 -0.290 0.000 1.159 93 L HN 0.431 nan 8.230 nan 0.000 0.442 94 V N 4.873 124.640 119.914 -0.245 0.000 2.495 94 V HA 0.428 4.654 4.120 0.176 0.000 0.298 94 V C -0.461 175.284 176.094 -0.581 0.000 1.031 94 V CA -0.657 61.472 62.300 -0.284 0.000 0.871 94 V CB 1.600 33.330 31.823 -0.155 0.000 0.988 94 V HN 0.912 nan 8.190 nan 0.000 0.432 95 C N 6.059 124.863 119.300 -0.828 0.000 2.408 95 C HA 0.865 5.430 4.460 0.176 0.000 0.321 95 C C -0.533 174.065 174.990 -0.653 0.000 1.245 95 C CA -0.172 58.215 59.018 -1.051 0.000 1.523 95 C CB 0.764 27.198 27.740 -2.177 0.000 2.178 95 C HN 0.718 nan 8.230 nan 0.000 0.488 96 V N 6.416 126.041 119.914 -0.481 0.000 2.604 96 V HA 0.513 4.738 4.120 0.176 0.000 0.305 96 V C -0.498 175.407 176.094 -0.314 0.000 1.043 96 V CA -0.340 61.771 62.300 -0.316 0.000 0.888 96 V CB 1.745 33.431 31.823 -0.227 0.000 0.995 96 V HN 0.872 nan 8.190 nan 0.000 0.429 97 Q N 3.095 122.756 119.800 -0.232 0.000 2.454 97 Q HA 0.424 4.870 4.340 0.176 0.000 0.255 97 Q C -1.044 174.867 176.000 -0.148 0.000 1.034 97 Q CA -0.749 54.932 55.803 -0.204 0.000 0.736 97 Q CB 1.735 30.391 28.738 -0.138 0.000 1.210 97 Q HN 0.535 nan 8.270 nan 0.000 0.500 98 K N 1.151 121.457 120.400 -0.156 0.000 2.276 98 K HA 0.692 5.118 4.320 0.176 0.000 0.283 98 K C 0.281 176.819 176.600 -0.103 0.000 1.044 98 K CA 0.080 56.297 56.287 -0.117 0.000 0.944 98 K CB 1.333 33.765 32.500 -0.112 0.000 1.012 98 K HN 0.678 nan 8.250 nan 0.000 0.472 99 G N 1.082 109.835 108.800 -0.079 0.000 2.441 99 G HA2 -0.021 4.045 3.960 0.176 0.000 0.225 99 G HA3 -0.021 4.045 3.960 0.176 0.000 0.225 99 G C -0.135 174.733 174.900 -0.054 0.000 1.200 99 G CA -0.324 44.735 45.100 -0.069 0.000 0.947 99 G HN 0.463 nan 8.290 nan 0.000 0.484 100 E N 0.283 120.454 120.200 -0.048 0.000 2.150 100 E HA 0.035 4.490 4.350 0.176 0.000 0.193 100 E C 0.644 177.221 176.600 -0.038 0.000 0.985 100 E CA 1.122 57.498 56.400 -0.039 0.000 0.814 100 E CB 0.039 29.717 29.700 -0.036 0.000 0.752 100 E HN 0.195 nan 8.360 nan 0.000 0.466 101 K N 2.082 122.456 120.400 -0.042 0.000 2.258 101 K HA 0.196 4.621 4.320 0.176 0.000 0.284 101 K C -0.378 176.202 176.600 -0.034 0.000 1.051 101 K CA -0.172 56.092 56.287 -0.039 0.000 0.923 101 K CB 1.151 33.624 32.500 -0.046 0.000 1.046 101 K HN 0.246 nan 8.250 nan 0.000 0.474 102 E N 1.276 121.459 120.200 -0.027 0.000 2.373 102 E HA -0.023 4.433 4.350 0.176 0.000 0.263 102 E C 0.185 176.777 176.600 -0.013 0.000 1.073 102 E CA -0.333 56.053 56.400 -0.023 0.000 0.894 102 E CB 0.301 29.990 29.700 -0.018 0.000 1.008 102 E HN 0.436 nan 8.360 nan 0.000 0.420 103 N N 1.811 120.502 118.700 -0.014 0.000 2.725 103 N HA -0.234 4.612 4.740 0.176 0.000 0.251 103 N C -1.143 174.377 175.510 0.017 0.000 1.031 103 N CA 0.662 53.710 53.050 -0.002 0.000 0.720 103 N CB -0.668 37.825 38.487 0.011 0.000 0.930 103 N HN 0.433 nan 8.380 nan 0.000 0.543 104 R N 0.167 120.667 120.500 0.000 0.000 2.294 104 R HA 0.641 5.087 4.340 0.176 0.000 0.319 104 R C 0.602 176.897 176.300 -0.009 0.000 0.984 104 R CA 0.214 56.331 56.100 0.028 0.000 0.861 104 R CB 0.616 30.919 30.300 0.005 0.000 1.104 104 R HN 0.379 nan 8.270 nan 0.000 0.451 105 G N 3.540 112.367 108.800 0.045 0.000 2.360 105 G HA2 0.219 4.285 3.960 0.176 0.000 0.276 105 G HA3 0.219 4.285 3.960 0.176 0.000 0.276 105 G C -2.111 172.856 174.900 0.112 0.000 1.256 105 G CA -0.346 44.714 45.100 -0.066 0.000 0.890 105 G HN 0.658 nan 8.290 nan 0.000 0.486 106 W N -0.722 120.553 121.300 -0.041 0.000 3.161 106 W HA 0.746 5.518 4.660 0.187 0.000 0.314 106 W C -1.756 174.752 176.519 -0.018 0.000 1.245 106 W CA -1.147 56.175 57.345 -0.038 0.000 1.191 106 W CB 0.924 30.340 29.460 -0.072 0.000 1.392 106 W HN 0.646 nan 8.180 nan 0.000 0.568 107 K N 1.602 122.279 120.400 0.462 0.000 2.422 107 K HA 0.440 4.865 4.320 0.176 0.000 0.251 107 K C -1.244 175.674 176.600 0.529 0.000 0.933 107 K CA -0.790 55.766 56.287 0.448 0.000 0.798 107 K CB 3.232 35.951 32.500 0.366 0.000 1.238 107 K HN 0.472 nan 8.250 nan 0.000 0.428 108 Q N 2.982 123.090 119.800 0.515 0.000 2.305 108 Q HA 0.519 4.965 4.340 0.176 0.000 0.271 108 Q C -2.039 174.230 176.000 0.448 0.000 1.046 108 Q CA -0.799 55.172 55.803 0.280 0.000 0.798 108 Q CB 1.463 30.246 28.738 0.075 0.000 1.286 108 Q HN 0.673 nan 8.270 nan 0.000 0.435 109 W N 1.705 123.075 121.300 0.118 0.000 3.167 109 W HA 0.712 5.503 4.660 0.220 0.000 0.324 109 W C -2.135 174.467 176.519 0.137 0.000 1.230 109 W CA -1.035 56.403 57.345 0.155 0.000 1.184 109 W CB 0.653 30.198 29.460 0.141 0.000 1.414 109 W HN 0.268 nan 8.180 nan 0.000 0.551 110 V N 2.176 122.273 119.914 0.305 0.000 2.483 110 V HA 0.485 4.711 4.120 0.176 0.000 0.295 110 V C -0.834 175.465 176.094 0.342 0.000 1.035 110 V CA -0.481 61.940 62.300 0.201 0.000 0.896 110 V CB 1.391 33.328 31.823 0.191 0.000 0.986 110 V HN 0.600 nan 8.190 nan 0.000 0.447 111 E N 3.058 123.475 120.200 0.361 0.000 2.316 111 E HA 0.571 5.026 4.350 0.176 0.000 0.254 111 E C 0.331 177.113 176.600 0.304 0.000 0.902 111 E CA 0.657 57.259 56.400 0.336 0.000 0.801 111 E CB 1.095 30.999 29.700 0.339 0.000 1.270 111 E HN 0.957 nan 8.360 nan 0.000 0.414 112 G N 4.615 113.554 108.800 0.231 0.000 2.565 112 G HA2 -0.353 3.713 3.960 0.176 0.000 0.295 112 G HA3 -0.353 3.713 3.960 0.176 0.000 0.295 112 G C 0.437 175.474 174.900 0.228 0.000 1.165 112 G CA 0.432 45.649 45.100 0.196 0.000 0.977 112 G HN 0.727 nan 8.290 nan 0.000 0.546 113 D N 1.301 121.832 120.400 0.218 0.000 2.424 113 D HA 0.232 4.978 4.640 0.176 0.000 0.220 113 D C 0.501 177.022 176.300 0.368 0.000 1.150 113 D CA 0.309 54.450 54.000 0.235 0.000 0.831 113 D CB 0.219 41.089 40.800 0.117 0.000 0.981 113 D HN 0.585 nan 8.370 nan 0.000 0.500 114 K N 0.573 121.178 120.400 0.341 0.000 2.318 114 K HA 0.503 4.928 4.320 0.176 0.000 0.249 114 K C -0.988 175.583 176.600 -0.047 0.000 0.942 114 K CA -0.924 55.474 56.287 0.184 0.000 0.808 114 K CB 3.121 35.589 32.500 -0.053 0.000 1.189 114 K HN 0.003 nan 8.250 nan 0.000 0.428 115 L N 3.060 124.040 121.223 -0.406 0.000 2.307 115 L HA 0.469 4.915 4.340 0.176 0.000 0.284 115 L C -1.589 174.877 176.870 -0.673 0.000 1.023 115 L CA -0.729 53.687 54.840 -0.707 0.000 0.810 115 L CB 0.571 41.794 42.059 -1.392 0.000 1.231 115 L HN 0.546 nan 8.230 nan 0.000 0.423 116 Y N 5.138 125.018 120.300 -0.700 0.000 2.377 116 Y HA 0.601 5.318 4.550 0.278 0.000 0.339 116 Y C -0.477 174.943 175.900 -0.800 0.000 1.011 116 Y CA -0.696 56.905 58.100 -0.832 0.000 1.093 116 Y CB 1.981 39.556 38.460 -1.474 0.000 1.201 116 Y HN 0.453 nan 8.280 nan 0.000 0.455 117 L N 3.326 124.346 121.223 -0.339 0.000 2.409 117 L HA 0.550 4.996 4.340 0.176 0.000 0.272 117 L C -1.139 175.683 176.870 -0.080 0.000 0.980 117 L CA -0.690 54.026 54.840 -0.208 0.000 0.826 117 L CB 1.830 43.763 42.059 -0.210 0.000 1.268 117 L HN 0.636 nan 8.230 nan 0.000 0.407 118 E N 5.557 125.791 120.200 0.058 0.000 2.158 118 E HA 0.539 4.994 4.350 0.176 0.000 0.271 118 E C -1.383 175.268 176.600 0.086 0.000 0.911 118 E CA -0.614 55.851 56.400 0.109 0.000 0.767 118 E CB 2.038 31.884 29.700 0.243 0.000 1.120 118 E HN 0.546 nan 8.360 nan 0.000 0.405 119 L N 2.360 123.558 121.223 -0.042 0.000 2.329 119 L HA 0.531 4.977 4.340 0.176 0.000 0.279 119 L C 0.058 176.899 176.870 -0.048 0.000 1.014 119 L CA -0.633 54.118 54.840 -0.148 0.000 0.814 119 L CB 1.857 43.504 42.059 -0.686 0.000 1.257 119 L HN 0.563 nan 8.230 nan 0.000 0.424 120 T N -1.251 113.389 114.554 0.143 0.000 2.900 120 T HA 0.634 5.090 4.350 0.176 0.000 0.295 120 T C -0.993 173.896 174.700 0.316 0.000 1.044 120 T CA -0.805 61.424 62.100 0.215 0.000 0.995 120 T CB 1.859 70.804 68.868 0.128 0.000 1.072 120 T HN 0.674 nan 8.240 nan 0.000 0.473 121 C N 2.187 121.631 119.300 0.240 0.000 2.817 121 C HA 0.737 5.303 4.460 0.176 0.000 0.385 121 C C 1.259 176.284 174.990 0.059 0.000 1.050 121 C CA 1.090 60.176 59.018 0.113 0.000 1.245 121 C CB 0.080 27.819 27.740 -0.002 0.000 1.706 121 C HN 1.867 nan 8.230 nan 0.000 0.488 122 G N 6.201 115.019 108.800 0.030 0.000 2.596 122 G HA2 -0.279 3.787 3.960 0.176 0.000 0.304 122 G HA3 -0.279 3.787 3.960 0.176 0.000 0.304 122 G C 0.478 175.395 174.900 0.029 0.000 1.189 122 G CA 1.148 46.258 45.100 0.016 0.000 0.986 122 G HN 1.314 nan 8.290 nan 0.000 0.548 123 D N 0.893 121.309 120.400 0.027 0.000 2.349 123 D HA 0.186 4.932 4.640 0.176 0.000 0.214 123 D C 0.686 177.016 176.300 0.050 0.000 1.063 123 D CA 0.447 54.467 54.000 0.033 0.000 0.847 123 D CB 0.086 40.899 40.800 0.021 0.000 0.933 123 D HN 0.415 nan 8.370 nan 0.000 0.513 124 Q N 0.507 120.349 119.800 0.070 0.000 2.235 124 Q HA 0.494 4.940 4.340 0.176 0.000 0.250 124 Q C -0.477 175.607 176.000 0.139 0.000 0.909 124 Q CA -0.703 55.161 55.803 0.101 0.000 0.910 124 Q CB 2.705 31.509 28.738 0.112 0.000 1.223 124 Q HN -0.015 nan 8.270 nan 0.000 0.432 125 V N 1.333 121.319 119.914 0.120 0.000 2.588 125 V HA 0.394 4.620 4.120 0.176 0.000 0.304 125 V C -0.541 175.609 176.094 0.093 0.000 1.042 125 V CA -0.944 61.420 62.300 0.106 0.000 0.877 125 V CB 2.159 34.035 31.823 0.087 0.000 0.996 125 V HN 0.934 nan 8.190 nan 0.000 0.425 126 C N 6.458 125.786 119.300 0.047 0.000 2.417 126 C HA 0.784 5.349 4.460 0.176 0.000 0.324 126 C C -0.156 174.837 174.990 0.005 0.000 1.240 126 C CA -0.566 58.474 59.018 0.037 0.000 1.632 126 C CB 0.758 28.510 27.740 0.020 0.000 2.241 126 C HN 1.001 nan 8.230 nan 0.000 0.499 127 R N 4.221 124.730 120.500 0.016 0.000 2.480 127 R HA 0.555 5.000 4.340 0.176 0.000 0.306 127 R C -0.973 175.297 176.300 -0.050 0.000 0.958 127 R CA -0.340 55.765 56.100 0.007 0.000 0.861 127 R CB 1.819 32.151 30.300 0.053 0.000 1.171 127 R HN 0.754 nan 8.270 nan 0.000 0.445 128 Q N 1.509 121.256 119.800 -0.088 0.000 2.394 128 Q HA 0.586 5.032 4.340 0.176 0.000 0.273 128 Q C -1.095 174.779 176.000 -0.209 0.000 1.089 128 Q CA -1.085 54.610 55.803 -0.180 0.000 0.812 128 Q CB 3.308 31.963 28.738 -0.137 0.000 1.353 128 Q HN 0.241 nan 8.270 nan 0.000 0.438 129 V N 2.195 121.882 119.914 -0.379 0.000 2.656 129 V HA 0.598 4.823 4.120 0.176 0.000 0.307 129 V C -1.194 174.615 176.094 -0.474 0.000 1.051 129 V CA -0.668 61.370 62.300 -0.437 0.000 0.893 129 V CB 1.198 32.772 31.823 -0.415 0.000 0.999 129 V HN 0.579 nan 8.190 nan 0.000 0.426 130 F N 2.085 121.837 119.950 -0.330 0.000 2.588 130 F HA 0.646 5.226 4.527 0.088 0.000 0.314 130 F C 0.011 175.826 175.800 0.026 0.000 1.069 130 F CA -0.930 57.006 58.000 -0.107 0.000 0.931 130 F CB 2.118 41.098 39.000 -0.032 0.000 1.260 130 F HN 0.284 nan 8.300 nan 0.000 0.465 131 K N 1.887 122.454 120.400 0.278 0.000 2.221 131 K HA 0.366 4.792 4.320 0.176 0.000 0.258 131 K C -0.730 176.003 176.600 0.221 0.000 0.944 131 K CA -0.835 55.588 56.287 0.226 0.000 0.823 131 K CB 1.583 34.127 32.500 0.074 0.000 1.113 131 K HN 0.660 nan 8.250 nan 0.000 0.431 132 K N 3.488 123.904 120.400 0.026 0.000 2.368 132 K HA 0.031 4.457 4.320 0.176 0.000 0.282 132 K C -0.226 176.220 176.600 -0.256 0.000 1.035 132 K CA 0.021 56.010 56.287 -0.497 0.000 0.973 132 K CB 0.862 32.910 32.500 -0.752 0.000 0.957 132 K HN 0.467 nan 8.250 nan 0.000 0.474 133 K N 0.000 120.232 120.400 -0.280 0.000 2.780 133 K HA 0.000 4.426 4.320 0.176 0.000 0.191 133 K CA 0.000 56.189 56.287 -0.164 0.000 0.838 133 K CB 0.000 32.427 32.500 -0.122 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543