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 2gyb_1_R DATA FIRST_RESID 6 DATA SEQUENCE RRKFCRFTAE GVQEIDYKDI ATLKNYITES GKIVPSRITG TRAKYQRQLA DATA SEQUENCE RAIKRARYLS LLPYTDRHQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.000 6 R C 0.000 176.264 176.300 -0.060 0.000 0.000 6 R CA 0.000 56.021 56.100 -0.131 0.000 0.000 6 R CB 0.000 30.143 30.300 -0.262 0.000 0.000 7 R N 1.304 121.762 120.500 -0.070 0.000 2.092 7 R HA 0.096 4.436 4.340 -0.000 0.000 0.226 7 R C 0.013 176.343 176.300 0.050 0.000 1.140 7 R CA 1.520 57.617 56.100 -0.006 0.000 0.910 7 R CB -0.176 30.117 30.300 -0.011 0.000 0.822 7 R HN 0.236 nan 8.270 nan 0.000 0.433 8 K N -0.234 120.186 120.400 0.033 0.000 2.535 8 K HA 0.282 4.602 4.320 -0.000 0.000 0.250 8 K C -1.351 175.334 176.600 0.142 0.000 0.948 8 K CA -0.517 55.872 56.287 0.170 0.000 0.796 8 K CB 1.837 34.436 32.500 0.165 0.000 1.216 8 K HN -0.142 nan 8.250 nan 0.000 0.432 9 F N 1.305 121.318 119.950 0.105 0.000 2.484 9 F HA 0.028 4.555 4.527 -0.000 0.000 0.360 9 F C 1.587 177.469 175.800 0.137 0.000 1.101 9 F CA -0.613 57.453 58.000 0.111 0.000 1.251 9 F CB 0.273 39.332 39.000 0.098 0.000 1.132 9 F HN 0.638 nan 8.300 nan 0.000 0.570 10 C N 2.469 121.920 119.300 0.251 0.000 2.413 10 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 10 C C 2.766 177.871 174.990 0.191 0.000 1.265 10 C CA 0.653 59.767 59.018 0.160 0.000 1.752 10 C CB -0.734 27.115 27.740 0.181 0.000 1.998 10 C HN 0.754 nan 8.230 nan 0.000 0.489 11 R N 0.173 120.860 120.500 0.312 0.000 2.062 11 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 11 R C 2.029 178.451 176.300 0.203 0.000 1.136 11 R CA 1.228 57.480 56.100 0.254 0.000 0.948 11 R CB -1.427 29.000 30.300 0.213 0.000 0.845 11 R HN 0.574 nan 8.270 nan 0.000 0.430 12 F N 2.185 122.188 119.950 0.090 0.000 2.091 12 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 12 F C 1.023 176.845 175.800 0.038 0.000 1.103 12 F CA 1.444 59.468 58.000 0.040 0.000 1.228 12 F CB -0.506 38.516 39.000 0.037 0.000 0.984 12 F HN -0.094 nan 8.300 nan 0.000 0.477 13 T N 2.387 116.944 114.554 0.005 0.000 3.820 13 T HA 0.568 4.918 4.350 -0.000 0.000 0.224 13 T C -0.203 174.432 174.700 -0.110 0.000 0.869 13 T CA 0.538 62.565 62.100 -0.121 0.000 0.932 13 T CB -1.313 67.553 68.868 -0.003 0.000 1.259 13 T HN 0.465 nan 8.240 nan 0.000 0.676 14 A N 0.766 123.509 122.820 -0.128 0.000 2.583 14 A HA 0.612 4.932 4.320 -0.000 0.000 0.292 14 A C -0.940 176.605 177.584 -0.066 0.000 1.045 14 A CA -1.021 50.968 52.037 -0.081 0.000 0.672 14 A CB 1.112 20.086 19.000 -0.043 0.000 1.283 14 A HN 0.369 nan 8.150 nan 0.000 0.419 15 E N 0.444 120.618 120.200 -0.043 0.000 2.254 15 E HA 0.540 4.890 4.350 -0.000 0.000 0.261 15 E C 0.704 177.312 176.600 0.013 0.000 1.051 15 E CA -0.307 56.078 56.400 -0.026 0.000 0.902 15 E CB 1.185 30.867 29.700 -0.030 0.000 1.168 15 E HN 1.135 nan 8.360 nan 0.000 0.423 16 G N 0.765 109.577 108.800 0.020 0.000 2.192 16 G HA2 0.282 4.242 3.960 -0.000 0.000 0.258 16 G HA3 0.282 4.242 3.960 -0.000 0.000 0.258 16 G C -0.705 174.224 174.900 0.048 0.000 1.185 16 G CA -0.098 45.029 45.100 0.045 0.000 0.976 16 G HN 0.221 nan 8.290 nan 0.000 0.446 17 V N 3.188 123.147 119.914 0.077 0.000 2.925 17 V HA 0.287 4.407 4.120 -0.000 0.000 0.311 17 V C -0.175 175.968 176.094 0.082 0.000 1.104 17 V CA -0.973 61.368 62.300 0.069 0.000 0.954 17 V CB 2.240 34.109 31.823 0.078 0.000 1.022 17 V HN 0.796 nan 8.190 nan 0.000 0.427 18 Q N 1.709 121.534 119.800 0.043 0.000 2.295 18 Q HA 0.223 4.563 4.340 -0.000 0.000 0.259 18 Q C 0.102 176.115 176.000 0.022 0.000 0.976 18 Q CA -0.322 55.493 55.803 0.020 0.000 0.923 18 Q CB 1.377 30.105 28.738 -0.017 0.000 1.185 18 Q HN 0.631 nan 8.270 nan 0.000 0.410 19 E N 1.493 121.703 120.200 0.017 0.000 2.409 19 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 19 E C 1.155 177.751 176.600 -0.007 0.000 1.024 19 E CA 0.428 56.835 56.400 0.012 0.000 0.861 19 E CB 0.003 29.687 29.700 -0.027 0.000 0.788 19 E HN 0.572 nan 8.360 nan 0.000 0.521 20 I N 0.855 121.407 120.570 -0.030 0.000 2.546 20 I HA -0.122 4.047 4.170 -0.000 0.000 0.255 20 I C 0.491 176.575 176.117 -0.055 0.000 1.163 20 I CA 0.647 61.932 61.300 -0.024 0.000 1.457 20 I CB -0.001 37.973 38.000 -0.043 0.000 1.092 20 I HN -0.066 nan 8.210 nan 0.000 0.434 21 D N 0.194 120.536 120.400 -0.096 0.000 2.487 21 D HA -0.154 4.486 4.640 -0.000 0.000 0.243 21 D C -0.056 176.184 176.300 -0.098 0.000 1.154 21 D CA 0.249 54.131 54.000 -0.196 0.000 0.876 21 D CB 0.535 41.268 40.800 -0.113 0.000 1.161 21 D HN 0.438 nan 8.370 nan 0.000 0.478 22 Y N 2.421 122.735 120.300 0.023 0.000 2.612 22 Y HA 0.394 4.944 4.550 -0.000 0.000 0.250 22 Y C 0.966 176.881 175.900 0.026 0.000 1.175 22 Y CA -0.600 57.516 58.100 0.026 0.000 1.205 22 Y CB 0.305 38.781 38.460 0.027 0.000 1.201 22 Y HN 0.107 nan 8.280 nan 0.000 0.532 23 K N 0.235 120.688 120.400 0.088 0.000 2.399 23 K HA 0.067 4.387 4.320 -0.000 0.000 0.196 23 K C -0.388 176.241 176.600 0.048 0.000 1.117 23 K CA 0.395 56.745 56.287 0.106 0.000 0.965 23 K CB 0.277 32.810 32.500 0.054 0.000 0.983 23 K HN 0.281 nan 8.250 nan 0.000 0.531 24 D N 2.494 122.903 120.400 0.015 0.000 2.541 24 D HA 0.016 4.656 4.640 -0.000 0.000 0.231 24 D C 1.111 177.430 176.300 0.033 0.000 1.163 24 D CA -0.019 53.990 54.000 0.015 0.000 1.077 24 D CB -0.355 40.446 40.800 0.002 0.000 1.110 24 D HN 0.084 nan 8.370 nan 0.000 0.499 25 I N 2.100 122.690 120.570 0.033 0.000 2.454 25 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 25 I C 1.870 177.996 176.117 0.015 0.000 1.156 25 I CA 0.909 62.228 61.300 0.032 0.000 1.433 25 I CB 0.142 38.158 38.000 0.027 0.000 1.082 25 I HN 0.403 nan 8.210 nan 0.000 0.432 26 A N -0.236 122.586 122.820 0.004 0.000 1.917 26 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 26 A C 2.412 179.977 177.584 -0.031 0.000 1.182 26 A CA 2.667 54.696 52.037 -0.013 0.000 0.633 26 A CB -1.155 17.837 19.000 -0.013 0.000 0.819 26 A HN 0.504 nan 8.150 nan 0.000 0.448 27 T N -1.418 113.124 114.554 -0.019 0.000 3.031 27 T HA 0.154 4.504 4.350 -0.000 0.000 0.254 27 T C 1.759 176.428 174.700 -0.052 0.000 1.060 27 T CA 0.740 62.808 62.100 -0.052 0.000 1.135 27 T CB -0.356 68.518 68.868 0.009 0.000 0.896 27 T HN 0.328 nan 8.240 nan 0.000 0.472 28 L N 0.917 122.179 121.223 0.064 0.000 2.083 28 L HA -0.007 4.332 4.340 -0.000 0.000 0.209 28 L C 2.729 179.652 176.870 0.088 0.000 1.083 28 L CA 1.503 56.439 54.840 0.160 0.000 0.752 28 L CB -0.497 41.638 42.059 0.126 0.000 0.899 28 L HN 0.248 nan 8.230 nan 0.000 0.433 29 K N 0.352 120.760 120.400 0.013 0.000 2.209 29 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 29 K C 1.799 178.370 176.600 -0.048 0.000 1.048 29 K CA 1.155 57.439 56.287 -0.006 0.000 0.940 29 K CB 0.025 32.517 32.500 -0.014 0.000 0.729 29 K HN 0.357 nan 8.250 nan 0.000 0.451 30 N N 0.102 118.710 118.700 -0.152 0.000 2.223 30 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 30 N C 0.701 176.070 175.510 -0.234 0.000 1.016 30 N CA 1.121 54.022 53.050 -0.250 0.000 0.863 30 N CB -0.141 38.092 38.487 -0.422 0.000 0.983 30 N HN 0.301 nan 8.380 nan 0.000 0.429 31 Y N 0.534 120.846 120.300 0.019 0.000 2.470 31 Y HA 0.233 4.783 4.550 -0.000 0.000 0.302 31 Y C 0.325 176.232 175.900 0.010 0.000 1.194 31 Y CA -0.176 57.936 58.100 0.020 0.000 1.271 31 Y CB 0.066 38.542 38.460 0.027 0.000 1.092 31 Y HN -0.109 nan 8.280 nan 0.000 0.513 32 I N 0.289 120.918 120.570 0.098 0.000 2.362 32 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 32 I C 0.679 176.820 176.117 0.041 0.000 0.994 32 I CA -0.630 60.707 61.300 0.063 0.000 1.158 32 I CB 1.061 39.083 38.000 0.038 0.000 1.315 32 I HN -0.000 nan 8.210 nan 0.000 0.451 33 T N 4.676 119.256 114.554 0.044 0.000 2.715 33 T HA 0.048 4.398 4.350 -0.000 0.000 0.320 33 T C 1.339 176.061 174.700 0.036 0.000 1.046 33 T CA -0.317 61.807 62.100 0.040 0.000 0.983 33 T CB 0.589 69.486 68.868 0.048 0.000 1.183 33 T HN 0.468 nan 8.240 nan 0.000 0.522 34 E N 0.281 120.512 120.200 0.051 0.000 2.273 34 E HA -0.030 4.320 4.350 -0.000 0.000 0.198 34 E C 0.661 177.269 176.600 0.013 0.000 1.002 34 E CA 0.875 57.307 56.400 0.054 0.000 0.828 34 E CB -0.037 29.735 29.700 0.120 0.000 0.747 34 E HN 0.318 nan 8.360 nan 0.000 0.491 35 S N -1.903 113.800 115.700 0.006 0.000 2.759 35 S HA 0.522 4.992 4.470 -0.000 0.000 0.310 35 S C 1.218 175.817 174.600 -0.001 0.000 1.123 35 S CA -0.415 57.762 58.200 -0.039 0.000 0.959 35 S CB 1.548 64.703 63.200 -0.074 0.000 1.172 35 S HN 0.221 nan 8.310 nan 0.000 0.539 36 G N 0.277 109.080 108.800 0.004 0.000 2.625 36 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.214 36 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.214 36 G C 0.215 175.125 174.900 0.017 0.000 1.132 36 G CA 0.460 45.572 45.100 0.020 0.000 0.782 36 G HN 0.464 nan 8.290 nan 0.000 0.538 37 K N 0.112 120.527 120.400 0.025 0.000 2.414 37 K HA 0.237 4.557 4.320 -0.000 0.000 0.272 37 K C 0.034 176.653 176.600 0.031 0.000 0.993 37 K CA -0.121 56.184 56.287 0.030 0.000 0.964 37 K CB 1.219 33.742 32.500 0.039 0.000 0.925 37 K HN 0.071 nan 8.250 nan 0.000 0.487 38 I N 2.719 123.305 120.570 0.028 0.000 2.441 38 I HA -0.013 4.157 4.170 -0.000 0.000 0.287 38 I C 0.427 176.570 176.117 0.044 0.000 1.049 38 I CA -0.823 60.498 61.300 0.036 0.000 1.381 38 I CB 1.027 39.037 38.000 0.017 0.000 1.409 38 I HN 0.344 nan 8.210 nan 0.000 0.523 39 V N 5.121 125.077 119.914 0.069 0.000 2.585 39 V HA 0.207 4.327 4.120 -0.000 0.000 0.296 39 V C -2.267 173.854 176.094 0.045 0.000 1.035 39 V CA -1.412 60.927 62.300 0.065 0.000 1.084 39 V CB -0.316 31.569 31.823 0.103 0.000 0.953 39 V HN 0.545 nan 8.190 nan 0.000 0.483 40 P HA 0.145 nan 4.420 nan 0.000 0.273 40 P C 1.000 178.310 177.300 0.017 0.000 1.258 40 P CA 0.111 63.219 63.100 0.015 0.000 0.802 40 P CB 0.359 32.061 31.700 0.004 0.000 1.040 41 S N -0.432 115.278 115.700 0.018 0.000 2.428 41 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 41 S C 1.609 176.228 174.600 0.032 0.000 1.014 41 S CA 0.955 59.175 58.200 0.034 0.000 0.957 41 S CB -0.486 62.736 63.200 0.037 0.000 0.784 41 S HN 0.379 nan 8.310 nan 0.000 0.499 42 R N 0.542 121.034 120.500 -0.013 0.000 2.148 42 R HA 0.129 4.469 4.340 -0.000 0.000 0.227 42 R C 2.169 178.321 176.300 -0.247 0.000 1.103 42 R CA 1.109 57.160 56.100 -0.081 0.000 0.983 42 R CB -0.187 30.068 30.300 -0.075 0.000 0.874 42 R HN 0.429 nan 8.270 nan 0.000 0.451 43 I N -0.830 119.648 120.570 -0.153 0.000 3.039 43 I HA -0.099 4.071 4.170 -0.000 0.000 0.270 43 I C 2.119 178.214 176.117 -0.036 0.000 1.150 43 I CA 0.750 61.940 61.300 -0.183 0.000 1.448 43 I CB 0.153 38.102 38.000 -0.084 0.000 1.197 43 I HN -0.011 nan 8.210 nan 0.000 0.450 44 T N -0.059 114.544 114.554 0.081 0.000 2.788 44 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 44 T C 1.547 176.413 174.700 0.276 0.000 1.044 44 T CA 2.013 64.249 62.100 0.227 0.000 1.139 44 T CB -0.525 68.428 68.868 0.141 0.000 0.867 44 T HN 0.767 nan 8.240 nan 0.000 0.454 45 G N 0.435 109.396 108.800 0.269 0.000 2.253 45 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 45 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 45 G C 0.591 175.601 174.900 0.182 0.000 0.998 45 G CA 1.081 46.441 45.100 0.434 0.000 0.621 45 G HN 1.108 nan 8.290 nan 0.000 0.524 46 T N -0.549 114.066 114.554 0.102 0.000 2.701 46 T HA 0.568 4.918 4.350 -0.000 0.000 0.303 46 T C 0.905 175.611 174.700 0.009 0.000 1.030 46 T CA 0.633 62.732 62.100 -0.001 0.000 1.010 46 T CB 1.181 70.055 68.868 0.009 0.000 1.007 46 T HN 1.120 nan 8.240 nan 0.000 0.532 47 R N 0.107 120.605 120.500 -0.005 0.000 2.893 47 R HA 0.767 5.107 4.340 -0.000 0.000 0.223 47 R C 1.661 178.013 176.300 0.087 0.000 1.433 47 R CA -0.541 55.582 56.100 0.038 0.000 1.063 47 R CB 0.013 30.326 30.300 0.021 0.000 1.758 47 R HN 0.570 nan 8.270 nan 0.000 0.524 48 A N 0.301 123.168 122.820 0.078 0.000 1.969 48 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 48 A C 1.739 179.371 177.584 0.081 0.000 1.169 48 A CA 1.007 53.083 52.037 0.065 0.000 0.635 48 A CB -0.398 18.630 19.000 0.046 0.000 0.810 48 A HN 0.578 nan 8.150 nan 0.000 0.445 49 K N -1.172 119.309 120.400 0.134 0.000 2.167 49 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 49 K C 1.585 178.228 176.600 0.073 0.000 1.052 49 K CA 1.153 57.502 56.287 0.104 0.000 0.956 49 K CB -0.472 32.106 32.500 0.129 0.000 0.735 49 K HN 0.642 nan 8.250 nan 0.000 0.451 50 Y N 1.089 121.374 120.300 -0.024 0.000 2.301 50 Y HA -0.041 4.508 4.550 -0.000 0.000 0.295 50 Y C 2.674 178.528 175.900 -0.076 0.000 1.119 50 Y CA 0.678 58.752 58.100 -0.043 0.000 1.162 50 Y CB -0.397 38.040 38.460 -0.038 0.000 1.046 50 Y HN 0.038 nan 8.280 nan 0.000 0.538 51 Q N 1.483 121.342 119.800 0.098 0.000 2.084 51 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 51 Q C 2.239 178.229 176.000 -0.016 0.000 0.978 51 Q CA 2.083 57.888 55.803 0.003 0.000 0.844 51 Q CB -0.217 28.529 28.738 0.012 0.000 0.898 51 Q HN 0.562 nan 8.270 nan 0.000 0.426 52 R N -0.516 119.984 120.500 -0.000 0.000 2.081 52 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 52 R C 2.126 178.409 176.300 -0.028 0.000 1.131 52 R CA 1.707 57.799 56.100 -0.013 0.000 0.960 52 R CB -0.594 29.701 30.300 -0.007 0.000 0.856 52 R HN 0.335 nan 8.270 nan 0.000 0.436 53 Q N 0.654 120.428 119.800 -0.044 0.000 2.083 53 Q HA -0.072 4.268 4.340 -0.000 0.000 0.198 53 Q C 2.207 178.179 176.000 -0.047 0.000 0.969 53 Q CA 1.089 56.859 55.803 -0.055 0.000 0.838 53 Q CB -0.128 28.549 28.738 -0.102 0.000 0.900 53 Q HN 0.241 nan 8.270 nan 0.000 0.436 54 L N 1.042 122.225 121.223 -0.067 0.000 2.042 54 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 54 L C 2.180 179.013 176.870 -0.062 0.000 1.076 54 L CA 2.053 56.834 54.840 -0.097 0.000 0.749 54 L CB -0.876 41.048 42.059 -0.225 0.000 0.893 54 L HN 0.134 nan 8.230 nan 0.000 0.432 55 A N -0.157 122.631 122.820 -0.053 0.000 1.859 55 A HA -0.317 4.003 4.320 -0.000 0.000 0.217 55 A C 2.573 180.143 177.584 -0.023 0.000 1.198 55 A CA 2.230 54.247 52.037 -0.034 0.000 0.629 55 A CB -0.834 18.151 19.000 -0.025 0.000 0.830 55 A HN 0.532 nan 8.150 nan 0.000 0.446 56 R N -0.452 120.038 120.500 -0.017 0.000 2.105 56 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 56 R C 2.276 178.581 176.300 0.009 0.000 1.135 56 R CA 1.543 57.638 56.100 -0.009 0.000 0.967 56 R CB -0.451 29.844 30.300 -0.007 0.000 0.861 56 R HN 0.461 nan 8.270 nan 0.000 0.442 57 A N 1.087 123.922 122.820 0.025 0.000 1.908 57 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 57 A C 2.140 179.762 177.584 0.065 0.000 1.181 57 A CA 1.541 53.623 52.037 0.074 0.000 0.627 57 A CB -0.480 18.559 19.000 0.064 0.000 0.818 57 A HN 0.389 nan 8.150 nan 0.000 0.445 58 I N -0.708 119.875 120.570 0.021 0.000 2.315 58 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 58 I C 2.285 178.368 176.117 -0.058 0.000 1.117 58 I CA 0.936 62.233 61.300 -0.005 0.000 1.404 58 I CB -0.286 37.703 38.000 -0.018 0.000 1.071 58 I HN 0.170 nan 8.210 nan 0.000 0.419 59 K N 1.335 121.704 120.400 -0.051 0.000 1.978 59 K HA -0.169 4.151 4.320 -0.000 0.000 0.214 59 K C 2.150 178.733 176.600 -0.028 0.000 1.049 59 K CA 1.656 57.905 56.287 -0.064 0.000 0.939 59 K CB -0.678 31.802 32.500 -0.033 0.000 0.721 59 K HN 0.344 nan 8.250 nan 0.000 0.441 60 R N 0.497 120.993 120.500 -0.006 0.000 2.081 60 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 60 R C 2.440 178.768 176.300 0.046 0.000 1.131 60 R CA 1.250 57.355 56.100 0.008 0.000 0.960 60 R CB -0.532 29.695 30.300 -0.121 0.000 0.856 60 R HN 0.258 nan 8.270 nan 0.000 0.436 61 A N 1.461 124.307 122.820 0.043 0.000 1.948 61 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 61 A C 2.085 179.676 177.584 0.011 0.000 1.177 61 A CA 1.369 53.443 52.037 0.061 0.000 0.636 61 A CB -0.382 18.660 19.000 0.071 0.000 0.815 61 A HN 0.242 nan 8.150 nan 0.000 0.449 62 R N -2.463 117.989 120.500 -0.080 0.000 2.090 62 R HA -0.086 4.254 4.340 -0.000 0.000 0.228 62 R C 2.129 178.511 176.300 0.136 0.000 1.110 62 R CA 1.386 57.360 56.100 -0.210 0.000 0.973 62 R CB -0.482 29.242 30.300 -0.959 0.000 0.869 62 R HN 0.689 nan 8.270 nan 0.000 0.440 63 Y N 1.776 122.121 120.300 0.075 0.000 2.274 63 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 63 Y C 1.693 177.645 175.900 0.086 0.000 1.145 63 Y CA 1.166 59.361 58.100 0.159 0.000 1.203 63 Y CB -0.218 38.283 38.460 0.068 0.000 0.984 63 Y HN -0.065 nan 8.280 nan 0.000 0.533 64 L N -0.348 120.847 121.223 -0.046 0.000 2.622 64 L HA -0.048 4.292 4.340 -0.000 0.000 0.233 64 L C 1.718 178.541 176.870 -0.080 0.000 1.156 64 L CA 1.212 55.974 54.840 -0.129 0.000 0.866 64 L CB -0.548 41.498 42.059 -0.022 0.000 0.980 64 L HN 0.324 nan 8.230 nan 0.000 0.448 65 S N -1.270 114.423 115.700 -0.013 0.000 3.361 65 S HA -0.165 4.305 4.470 -0.000 0.000 0.288 65 S C 0.901 175.521 174.600 0.033 0.000 1.269 65 S CA 0.586 58.804 58.200 0.030 0.000 0.976 65 S CB -1.019 62.168 63.200 -0.022 0.000 1.162 65 S HN 0.328 nan 8.310 nan 0.000 0.643 66 L N 0.442 121.684 121.223 0.031 0.000 2.221 66 L HA 0.478 4.818 4.340 -0.000 0.000 0.202 66 L C 0.920 177.805 176.870 0.026 0.000 1.074 66 L CA 1.403 56.261 54.840 0.029 0.000 0.795 66 L CB -0.099 41.983 42.059 0.039 0.000 0.960 66 L HN 0.492 nan 8.230 nan 0.000 0.458 67 L N 0.478 121.706 121.223 0.010 0.000 2.305 67 L HA 0.394 4.734 4.340 -0.000 0.000 0.284 67 L C -2.266 174.589 176.870 -0.024 0.000 1.013 67 L CA -1.943 52.888 54.840 -0.016 0.000 0.819 67 L CB 1.447 43.479 42.059 -0.045 0.000 1.227 67 L HN -0.167 nan 8.230 nan 0.000 0.417 68 P HA 0.010 nan 4.420 nan 0.000 0.269 68 P C -0.331 177.024 177.300 0.093 0.000 1.209 68 P CA 0.054 63.224 63.100 0.117 0.000 0.776 68 P CB 0.439 32.184 31.700 0.076 0.000 0.876 69 Y N -0.213 120.095 120.300 0.013 0.000 2.420 69 Y HA 0.113 4.663 4.550 0.000 0.000 0.292 69 Y C 0.883 176.784 175.900 0.003 0.000 1.119 69 Y CA 0.958 59.067 58.100 0.015 0.000 1.229 69 Y CB 0.014 38.486 38.460 0.018 0.000 1.026 69 Y HN 0.208 nan 8.280 nan 0.000 0.554 70 T N 0.680 115.328 114.554 0.156 0.000 3.193 70 T HA 0.274 4.624 4.350 -0.000 0.000 0.332 70 T C -1.509 173.197 174.700 0.011 0.000 1.208 70 T CA -1.022 61.111 62.100 0.056 0.000 1.080 70 T CB 2.290 71.183 68.868 0.042 0.000 1.180 70 T HN -0.142 nan 8.240 nan 0.000 0.469 71 D N 1.686 122.061 120.400 -0.042 0.000 2.350 71 D HA 0.395 5.035 4.640 -0.000 0.000 0.238 71 D C 0.121 176.330 176.300 -0.152 0.000 0.989 71 D CA -0.843 53.119 54.000 -0.064 0.000 0.921 71 D CB 1.992 42.767 40.800 -0.042 0.000 1.297 71 D HN 0.573 nan 8.370 nan 0.000 0.490 72 R N 0.487 120.919 120.500 -0.115 0.000 2.539 72 R HA 0.284 4.623 4.340 -0.000 0.000 0.275 72 R C 0.192 176.409 176.300 -0.138 0.000 1.077 72 R CA -0.419 55.599 56.100 -0.137 0.000 1.097 72 R CB 0.675 30.948 30.300 -0.045 0.000 1.018 72 R HN 0.386 nan 8.270 nan 0.000 0.483 73 H N 0.922 120.000 119.070 0.013 0.000 2.639 73 H HA 0.011 4.567 4.556 -0.000 0.000 0.373 73 H C 0.063 175.396 175.328 0.008 0.000 1.372 73 H CA -0.188 55.866 56.048 0.010 0.000 1.448 73 H CB 0.643 30.410 29.762 0.009 0.000 1.544 73 H HN 0.637 nan 8.280 nan 0.000 0.615 74 Q N 0.000 119.895 119.800 0.159 0.000 2.315 74 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 74 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 74 Q CB 0.000 28.771 28.738 0.056 0.000 1.108 74 Q HN 0.000 nan 8.270 nan 0.000 0.481