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 2q69_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSFLLTLKR MLRACLRAWK DKEFQVLFVL TILTLISGTI FYSTVEGLRP DATA SEQUENCE IDALYFSVVT LTTVGNGNFS PQTDFGKIFT ILYIFIGIGL VFGFIHKLAV DATA SEQUENCE NVQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.376 176.300 0.127 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 0.508 121.783 121.223 0.087 0.000 2.131 2 L HA 0.084 4.424 4.340 0.000 0.000 0.206 2 L C 2.151 179.070 176.870 0.083 0.000 1.087 2 L CA 2.656 57.541 54.840 0.075 0.000 0.767 2 L CB -0.482 41.603 42.059 0.043 0.000 0.917 2 L HN 0.582 nan 8.230 nan 0.000 0.441 3 S N 0.115 115.867 115.700 0.087 0.000 2.368 3 S HA -0.205 4.265 4.470 0.000 0.000 0.225 3 S C 1.718 176.370 174.600 0.086 0.000 1.030 3 S CA 1.420 59.661 58.200 0.069 0.000 0.999 3 S CB -0.500 62.739 63.200 0.065 0.000 0.844 3 S HN 0.499 nan 8.310 nan 0.000 0.459 4 F N 2.595 122.543 119.950 -0.003 0.000 2.043 4 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 4 F C 1.892 177.689 175.800 -0.005 0.000 1.118 4 F CA 1.436 59.434 58.000 -0.003 0.000 1.202 4 F CB -0.366 38.632 39.000 -0.003 0.000 0.965 4 F HN 0.103 nan 8.300 nan 0.000 0.482 5 L N 0.002 121.296 121.223 0.120 0.000 2.083 5 L HA -0.206 4.134 4.340 0.000 0.000 0.209 5 L C 2.447 179.280 176.870 -0.061 0.000 1.083 5 L CA 1.492 56.341 54.840 0.014 0.000 0.752 5 L CB -1.489 40.626 42.059 0.093 0.000 0.899 5 L HN 0.331 nan 8.230 nan 0.000 0.433 6 L N -1.093 120.109 121.223 -0.035 0.000 2.109 6 L HA -0.151 4.189 4.340 0.000 0.000 0.207 6 L C 2.456 179.280 176.870 -0.076 0.000 1.086 6 L CA 1.041 55.856 54.840 -0.042 0.000 0.760 6 L CB -0.712 41.337 42.059 -0.017 0.000 0.910 6 L HN 0.237 nan 8.230 nan 0.000 0.437 7 T N 0.232 114.719 114.554 -0.111 0.000 2.777 7 T HA -0.157 4.193 4.350 0.000 0.000 0.266 7 T C 1.955 176.548 174.700 -0.179 0.000 1.040 7 T CA 0.886 62.906 62.100 -0.134 0.000 1.141 7 T CB -0.160 68.618 68.868 -0.149 0.000 0.868 7 T HN 0.206 nan 8.240 nan 0.000 0.444 8 L N 0.674 121.732 121.223 -0.276 0.000 2.042 8 L HA -0.166 4.174 4.340 0.000 0.000 0.210 8 L C 2.443 179.225 176.870 -0.147 0.000 1.076 8 L CA 1.511 56.190 54.840 -0.268 0.000 0.749 8 L CB -0.211 41.638 42.059 -0.349 0.000 0.893 8 L HN 0.138 nan 8.230 nan 0.000 0.432 9 K N -0.350 119.983 120.400 -0.112 0.000 2.057 9 K HA -0.186 4.134 4.320 0.000 0.000 0.206 9 K C 2.050 178.611 176.600 -0.065 0.000 1.050 9 K CA 1.056 57.299 56.287 -0.074 0.000 0.935 9 K CB -0.493 31.974 32.500 -0.054 0.000 0.715 9 K HN 0.328 nan 8.250 nan 0.000 0.439 10 R N 0.631 121.091 120.500 -0.067 0.000 2.081 10 R HA 0.007 4.347 4.340 0.000 0.000 0.235 10 R C 2.331 178.597 176.300 -0.056 0.000 1.131 10 R CA 1.199 57.266 56.100 -0.054 0.000 0.960 10 R CB -0.075 30.194 30.300 -0.051 0.000 0.856 10 R HN 0.146 nan 8.270 nan 0.000 0.436 11 M N 0.383 119.941 119.600 -0.070 0.000 2.099 11 M HA -0.172 4.308 4.480 0.000 0.000 0.262 11 M C 2.299 178.568 176.300 -0.052 0.000 1.067 11 M CA 1.588 56.850 55.300 -0.063 0.000 1.124 11 M CB -0.235 32.315 32.600 -0.082 0.000 1.353 11 M HN 0.153 nan 8.290 nan 0.000 0.410 12 L N -0.577 120.610 121.223 -0.060 0.000 2.042 12 L HA -0.232 4.108 4.340 0.000 0.000 0.210 12 L C 2.593 179.435 176.870 -0.045 0.000 1.076 12 L CA 1.423 56.232 54.840 -0.052 0.000 0.749 12 L CB -0.639 41.383 42.059 -0.062 0.000 0.893 12 L HN 0.270 nan 8.230 nan 0.000 0.432 13 R N -0.083 120.389 120.500 -0.046 0.000 2.083 13 R HA -0.160 4.180 4.340 0.000 0.000 0.237 13 R C 2.461 178.740 176.300 -0.034 0.000 1.137 13 R CA 1.511 57.587 56.100 -0.040 0.000 0.951 13 R CB -0.568 29.709 30.300 -0.038 0.000 0.851 13 R HN 0.370 nan 8.270 nan 0.000 0.434 14 A N 0.208 123.007 122.820 -0.035 0.000 1.933 14 A HA -0.233 4.087 4.320 0.000 0.000 0.218 14 A C 2.374 179.937 177.584 -0.035 0.000 1.175 14 A CA 1.639 53.654 52.037 -0.035 0.000 0.628 14 A CB -1.051 17.928 19.000 -0.035 0.000 0.814 14 A HN 0.590 nan 8.150 nan 0.000 0.444 15 C N -0.423 118.866 119.300 -0.019 0.000 2.462 15 C HA -0.004 4.456 4.460 0.000 0.000 0.278 15 C C 2.598 177.624 174.990 0.061 0.000 1.253 15 C CA 1.156 60.182 59.018 0.015 0.000 1.713 15 C CB -1.494 26.273 27.740 0.046 0.000 2.049 15 C HN 0.588 nan 8.230 nan 0.000 0.477 16 L N 0.762 122.003 121.223 0.031 0.000 2.191 16 L HA -0.078 4.262 4.340 0.000 0.000 0.212 16 L C 2.772 179.664 176.870 0.036 0.000 1.103 16 L CA 1.420 56.280 54.840 0.033 0.000 0.769 16 L CB -0.802 41.224 42.059 -0.055 0.000 0.908 16 L HN 0.318 nan 8.230 nan 0.000 0.438 17 R N 1.117 121.610 120.500 -0.011 0.000 2.152 17 R HA -0.094 4.247 4.340 0.000 0.000 0.232 17 R C 2.061 178.320 176.300 -0.068 0.000 1.117 17 R CA 1.451 57.534 56.100 -0.028 0.000 0.981 17 R CB -0.400 29.879 30.300 -0.035 0.000 0.870 17 R HN 0.302 nan 8.270 nan 0.000 0.451 18 A N -0.940 121.797 122.820 -0.139 0.000 2.067 18 A HA -0.048 4.272 4.320 0.000 0.000 0.217 18 A C 1.550 178.796 177.584 -0.563 0.000 1.156 18 A CA 0.521 52.343 52.037 -0.358 0.000 0.683 18 A CB -0.760 17.939 19.000 -0.502 0.000 0.808 18 A HN 0.521 nan 8.150 nan 0.000 0.455 19 W N 0.825 121.838 121.300 -0.477 0.000 3.310 19 W HA 0.101 4.761 4.660 0.000 0.000 0.259 19 W C 0.763 177.206 176.519 -0.127 0.000 1.324 19 W CA 0.677 57.821 57.345 -0.335 0.000 1.636 19 W CB 0.094 29.411 29.460 -0.238 0.000 1.104 19 W HN 0.448 nan 8.180 nan 0.000 0.722 20 K N -0.949 119.467 120.400 0.027 0.000 2.399 20 K HA -0.007 4.313 4.320 0.000 0.000 0.196 20 K C 0.577 177.201 176.600 0.041 0.000 1.117 20 K CA -0.169 56.150 56.287 0.052 0.000 0.965 20 K CB 0.154 32.671 32.500 0.028 0.000 0.983 20 K HN -0.217 nan 8.250 nan 0.000 0.531 21 D N 2.067 122.471 120.400 0.007 0.000 2.450 21 D HA -0.054 4.586 4.640 0.000 0.000 0.247 21 D C 0.626 176.983 176.300 0.096 0.000 1.162 21 D CA 0.362 54.387 54.000 0.042 0.000 0.879 21 D CB 0.989 41.810 40.800 0.034 0.000 1.163 21 D HN -0.132 nan 8.370 nan 0.000 0.472 22 K N 3.599 124.042 120.400 0.073 0.000 2.063 22 K HA -0.155 4.165 4.320 0.000 0.000 0.208 22 K C 1.675 178.314 176.600 0.066 0.000 1.048 22 K CA 1.142 57.472 56.287 0.072 0.000 0.928 22 K CB -0.026 32.503 32.500 0.048 0.000 0.713 22 K HN 0.624 nan 8.250 nan 0.000 0.442 23 E N -0.382 119.851 120.200 0.055 0.000 2.150 23 E HA -0.153 4.197 4.350 0.000 0.000 0.193 23 E C 1.844 178.439 176.600 -0.009 0.000 0.985 23 E CA 0.642 57.051 56.400 0.015 0.000 0.814 23 E CB -0.209 29.500 29.700 0.016 0.000 0.752 23 E HN 0.207 nan 8.360 nan 0.000 0.466 24 F N 2.167 122.065 119.950 -0.087 0.000 2.206 24 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 24 F C 2.167 177.920 175.800 -0.079 0.000 1.090 24 F CA 1.368 59.299 58.000 -0.114 0.000 1.323 24 F CB 0.053 38.981 39.000 -0.119 0.000 1.028 24 F HN -0.107 nan 8.300 nan 0.000 0.492 25 Q N -0.349 119.568 119.800 0.194 0.000 2.124 25 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 25 Q C 2.335 178.398 176.000 0.106 0.000 0.977 25 Q CA 1.773 57.690 55.803 0.190 0.000 0.850 25 Q CB -0.484 28.366 28.738 0.187 0.000 0.901 25 Q HN 0.355 nan 8.270 nan 0.000 0.429 26 V N 1.312 121.231 119.914 0.008 0.000 2.270 26 V HA -0.258 3.862 4.120 0.000 0.000 0.245 26 V C 2.254 178.267 176.094 -0.135 0.000 1.043 26 V CA 1.536 63.809 62.300 -0.044 0.000 1.014 26 V CB -0.557 31.231 31.823 -0.059 0.000 0.645 26 V HN 0.329 nan 8.190 nan 0.000 0.447 27 L N -1.115 119.931 121.223 -0.294 0.000 2.013 27 L HA -0.238 4.102 4.340 0.000 0.000 0.212 27 L C 2.411 179.116 176.870 -0.275 0.000 1.073 27 L CA 2.069 56.599 54.840 -0.517 0.000 0.753 27 L CB -0.689 40.632 42.059 -1.230 0.000 0.890 27 L HN 0.372 nan 8.230 nan 0.000 0.432 28 F N 0.258 120.012 119.950 -0.326 0.000 2.095 28 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 28 F C 2.295 178.080 175.800 -0.026 0.000 1.104 28 F CA 1.639 59.571 58.000 -0.113 0.000 1.232 28 F CB -0.427 38.492 39.000 -0.135 0.000 0.987 28 F HN -0.260 nan 8.300 nan 0.000 0.475 29 V N 0.120 119.987 119.914 -0.079 0.000 2.343 29 V HA -0.290 3.830 4.120 0.000 0.000 0.247 29 V C 2.432 178.429 176.094 -0.162 0.000 1.051 29 V CA 1.583 63.802 62.300 -0.136 0.000 1.036 29 V CB -0.798 31.030 31.823 0.008 0.000 0.654 29 V HN 0.306 nan 8.190 nan 0.000 0.451 30 L N -0.043 121.102 121.223 -0.131 0.000 2.083 30 L HA -0.154 4.186 4.340 0.000 0.000 0.209 30 L C 2.562 179.354 176.870 -0.130 0.000 1.083 30 L CA 2.282 57.051 54.840 -0.118 0.000 0.752 30 L CB -1.303 40.678 42.059 -0.131 0.000 0.899 30 L HN 0.364 nan 8.230 nan 0.000 0.433 31 T N -0.551 113.909 114.554 -0.156 0.000 2.777 31 T HA -0.110 4.240 4.350 0.000 0.000 0.266 31 T C 1.941 176.543 174.700 -0.164 0.000 1.040 31 T CA 1.099 63.118 62.100 -0.134 0.000 1.141 31 T CB -0.069 68.758 68.868 -0.068 0.000 0.868 31 T HN 0.068 nan 8.240 nan 0.000 0.444 32 I N 0.883 121.284 120.570 -0.282 0.000 2.226 32 I HA -0.056 4.115 4.170 0.000 0.000 0.245 32 I C 2.249 178.309 176.117 -0.095 0.000 1.100 32 I CA 0.994 62.157 61.300 -0.229 0.000 1.374 32 I CB -1.294 36.499 38.000 -0.345 0.000 1.057 32 I HN 0.203 nan 8.210 nan 0.000 0.413 33 L N 0.512 121.684 121.223 -0.085 0.000 2.046 33 L HA -0.180 4.160 4.340 0.000 0.000 0.208 33 L C 2.571 179.458 176.870 0.029 0.000 1.077 33 L CA 1.894 56.722 54.840 -0.020 0.000 0.747 33 L CB -1.163 40.882 42.059 -0.023 0.000 0.896 33 L HN 0.207 nan 8.230 nan 0.000 0.432 34 T N -0.844 113.717 114.554 0.013 0.000 2.821 34 T HA -0.117 4.233 4.350 0.000 0.000 0.267 34 T C 1.992 176.816 174.700 0.208 0.000 1.046 34 T CA 0.991 63.137 62.100 0.078 0.000 1.139 34 T CB -0.198 68.634 68.868 -0.060 0.000 0.871 34 T HN 0.189 nan 8.240 nan 0.000 0.454 35 L N 0.238 121.537 121.223 0.126 0.000 2.093 35 L HA -0.004 4.336 4.340 0.000 0.000 0.208 35 L C 2.375 179.352 176.870 0.179 0.000 1.085 35 L CA 1.099 56.050 54.840 0.184 0.000 0.755 35 L CB -0.487 41.620 42.059 0.080 0.000 0.904 35 L HN 0.284 nan 8.230 nan 0.000 0.435 36 I N -1.005 119.635 120.570 0.117 0.000 2.252 36 I HA -0.244 3.926 4.170 0.000 0.000 0.245 36 I C 2.577 178.766 176.117 0.120 0.000 1.102 36 I CA 1.022 62.380 61.300 0.097 0.000 1.385 36 I CB -0.203 37.833 38.000 0.059 0.000 1.064 36 I HN 0.161 nan 8.210 nan 0.000 0.414 37 S N 0.896 116.687 115.700 0.151 0.000 2.370 37 S HA -0.144 4.326 4.470 0.000 0.000 0.226 37 S C 2.129 176.830 174.600 0.167 0.000 1.033 37 S CA 1.447 59.747 58.200 0.166 0.000 1.011 37 S CB -0.825 62.510 63.200 0.225 0.000 0.852 37 S HN 0.641 nan 8.310 nan 0.000 0.457 38 G N 1.293 110.245 108.800 0.253 0.000 2.418 38 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 38 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 38 G C 1.457 176.475 174.900 0.197 0.000 1.158 38 G CA 1.455 46.636 45.100 0.135 0.000 0.771 38 G HN 0.487 nan 8.290 nan 0.000 0.545 39 T N 1.234 115.908 114.554 0.200 0.000 2.746 39 T HA -0.050 4.300 4.350 0.000 0.000 0.267 39 T C 2.361 177.113 174.700 0.086 0.000 1.039 39 T CA 0.948 63.148 62.100 0.166 0.000 1.142 39 T CB -0.124 68.817 68.868 0.121 0.000 0.866 39 T HN 0.240 nan 8.240 nan 0.000 0.444 40 I N 0.047 120.643 120.570 0.044 0.000 2.202 40 I HA -0.094 4.076 4.170 0.000 0.000 0.242 40 I C 2.090 178.136 176.117 -0.118 0.000 1.091 40 I CA 1.236 62.523 61.300 -0.021 0.000 1.368 40 I CB -0.340 37.657 38.000 -0.005 0.000 1.058 40 I HN 0.162 nan 8.210 nan 0.000 0.410 41 F N 1.175 120.914 119.950 -0.352 0.000 2.069 41 F HA -0.325 4.202 4.527 0.000 0.000 0.298 41 F C 2.329 177.773 175.800 -0.593 0.000 1.113 41 F CA 1.858 59.457 58.000 -0.668 0.000 1.214 41 F CB -0.558 37.614 39.000 -1.379 0.000 0.978 41 F HN -0.016 nan 8.300 nan 0.000 0.474 42 Y N 0.138 120.391 120.300 -0.079 0.000 2.352 42 Y HA -0.191 4.359 4.550 0.000 0.000 0.292 42 Y C 2.851 178.633 175.900 -0.196 0.000 1.136 42 Y CA 1.029 59.075 58.100 -0.090 0.000 1.227 42 Y CB -0.601 37.896 38.460 0.062 0.000 0.991 42 Y HN 0.218 nan 8.280 nan 0.000 0.545 43 S N -1.598 114.074 115.700 -0.046 0.000 2.377 43 S HA -0.126 4.344 4.470 0.000 0.000 0.223 43 S C 1.875 176.390 174.600 -0.143 0.000 1.030 43 S CA 1.356 59.508 58.200 -0.080 0.000 0.970 43 S CB -0.803 62.367 63.200 -0.050 0.000 0.830 43 S HN 0.294 nan 8.310 nan 0.000 0.473 44 T N 2.290 116.712 114.554 -0.219 0.000 2.698 44 T HA 0.069 4.419 4.350 0.000 0.000 0.260 44 T C 1.946 176.463 174.700 -0.305 0.000 1.044 44 T CA 1.496 63.448 62.100 -0.247 0.000 1.149 44 T CB -0.481 68.222 68.868 -0.276 0.000 0.864 44 T HN 0.260 nan 8.240 nan 0.000 0.419 45 V N 1.404 120.990 119.914 -0.546 0.000 2.488 45 V HA 0.008 4.129 4.120 0.000 0.000 0.246 45 V C 2.236 178.174 176.094 -0.261 0.000 1.046 45 V CA 1.262 63.244 62.300 -0.530 0.000 1.053 45 V CB -0.331 30.783 31.823 -1.183 0.000 0.679 45 V HN 0.399 nan 8.190 nan 0.000 0.458 46 E N -0.177 119.911 120.200 -0.185 0.000 2.481 46 E HA 0.193 4.543 4.350 0.000 0.000 0.198 46 E C 1.702 178.280 176.600 -0.036 0.000 1.027 46 E CA 0.733 57.132 56.400 -0.002 0.000 0.900 46 E CB 0.554 30.367 29.700 0.188 0.000 0.993 46 E HN 0.591 nan 8.360 nan 0.000 0.482 47 G N 2.016 110.763 108.800 -0.089 0.000 2.179 47 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 47 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 47 G C 0.280 175.120 174.900 -0.099 0.000 1.010 47 G CA 0.278 45.330 45.100 -0.081 0.000 0.736 47 G HN 0.212 nan 8.290 nan 0.000 0.513 48 L N -0.353 120.789 121.223 -0.135 0.000 2.397 48 L HA 0.377 4.717 4.340 0.000 0.000 0.271 48 L C 1.447 178.245 176.870 -0.120 0.000 1.148 48 L CA -0.875 53.853 54.840 -0.187 0.000 0.825 48 L CB 0.726 42.606 42.059 -0.299 0.000 1.117 48 L HN 0.270 nan 8.230 nan 0.000 0.456 49 R N 3.408 123.839 120.500 -0.114 0.000 2.570 49 R HA 0.019 4.359 4.340 0.000 0.000 0.277 49 R C -1.583 174.684 176.300 -0.055 0.000 1.039 49 R CA -0.933 55.122 56.100 -0.074 0.000 1.065 49 R CB 0.724 30.980 30.300 -0.073 0.000 0.964 49 R HN 0.302 nan 8.270 nan 0.000 0.428 50 P HA -0.274 nan 4.420 nan 0.000 0.219 50 P C 0.978 178.290 177.300 0.020 0.000 1.158 50 P CA 1.183 64.282 63.100 -0.001 0.000 0.895 50 P CB -0.035 31.666 31.700 0.002 0.000 0.792 51 I N -0.495 120.082 120.570 0.011 0.000 2.335 51 I HA -0.215 3.955 4.170 0.000 0.000 0.251 51 I C 1.206 177.353 176.117 0.049 0.000 1.129 51 I CA 1.876 63.195 61.300 0.032 0.000 1.402 51 I CB -0.729 37.276 38.000 0.009 0.000 1.069 51 I HN -0.134 nan 8.210 nan 0.000 0.424 52 D N 0.215 120.609 120.400 -0.010 0.000 2.289 52 D HA 0.077 4.717 4.640 0.000 0.000 0.207 52 D C 2.169 178.476 176.300 0.013 0.000 0.966 52 D CA 1.076 55.055 54.000 -0.036 0.000 0.868 52 D CB 0.018 40.719 40.800 -0.165 0.000 0.943 52 D HN 0.464 nan 8.370 nan 0.000 0.514 53 A N 0.691 123.525 122.820 0.023 0.000 1.930 53 A HA -0.036 4.284 4.320 0.000 0.000 0.215 53 A C 2.062 179.755 177.584 0.182 0.000 1.176 53 A CA 0.527 52.621 52.037 0.095 0.000 0.632 53 A CB -0.392 18.672 19.000 0.107 0.000 0.819 53 A HN 0.214 nan 8.150 nan 0.000 0.445 54 L N -1.631 119.685 121.223 0.154 0.000 2.072 54 L HA -0.069 4.271 4.340 0.000 0.000 0.205 54 L C 2.226 179.185 176.870 0.148 0.000 1.079 54 L CA 2.161 57.092 54.840 0.151 0.000 0.752 54 L CB -0.954 41.176 42.059 0.120 0.000 0.906 54 L HN 0.483 nan 8.230 nan 0.000 0.436 55 Y N -0.764 119.569 120.300 0.054 0.000 2.128 55 Y HA -0.333 4.217 4.550 0.000 0.000 0.284 55 Y C 2.378 178.314 175.900 0.061 0.000 1.154 55 Y CA 2.333 60.461 58.100 0.047 0.000 1.149 55 Y CB -0.572 37.908 38.460 0.033 0.000 0.976 55 Y HN 0.307 nan 8.280 nan 0.000 0.505 56 F N 0.110 120.106 119.950 0.077 0.000 2.186 56 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 56 F C 2.431 178.173 175.800 -0.097 0.000 1.090 56 F CA 1.776 59.743 58.000 -0.055 0.000 1.307 56 F CB -0.745 38.113 39.000 -0.237 0.000 1.019 56 F HN -0.028 nan 8.300 nan 0.000 0.489 57 S N -0.176 115.515 115.700 -0.013 0.000 2.359 57 S HA -0.176 4.294 4.470 0.000 0.000 0.224 57 S C 2.234 176.879 174.600 0.075 0.000 1.035 57 S CA 1.433 59.707 58.200 0.124 0.000 1.018 57 S CB -0.666 62.706 63.200 0.287 0.000 0.876 57 S HN 0.245 nan 8.310 nan 0.000 0.448 58 V N 2.103 121.992 119.914 -0.042 0.000 2.261 58 V HA -0.160 3.960 4.120 0.000 0.000 0.246 58 V C 2.523 178.493 176.094 -0.207 0.000 1.047 58 V CA 1.870 64.101 62.300 -0.115 0.000 1.015 58 V CB -0.963 30.765 31.823 -0.158 0.000 0.642 58 V HN 0.583 nan 8.190 nan 0.000 0.446 59 V N -2.241 117.478 119.914 -0.324 0.000 2.759 59 V HA -0.175 3.945 4.120 0.000 0.000 0.256 59 V C 2.035 177.960 176.094 -0.282 0.000 1.080 59 V CA 2.399 64.516 62.300 -0.305 0.000 1.101 59 V CB -1.160 30.473 31.823 -0.317 0.000 0.698 59 V HN 0.559 nan 8.190 nan 0.000 0.477 60 T N 0.746 115.086 114.554 -0.355 0.000 2.852 60 T HA 0.088 4.438 4.350 0.000 0.000 0.256 60 T C 1.747 176.335 174.700 -0.186 0.000 1.038 60 T CA 1.599 63.506 62.100 -0.322 0.000 1.141 60 T CB -0.225 68.366 68.868 -0.462 0.000 0.869 60 T HN 0.401 nan 8.240 nan 0.000 0.439 61 L N 1.965 123.105 121.223 -0.138 0.000 2.141 61 L HA -0.015 4.325 4.340 0.000 0.000 0.209 61 L C 2.417 179.153 176.870 -0.223 0.000 1.094 61 L CA 1.548 56.234 54.840 -0.255 0.000 0.763 61 L CB -0.688 41.205 42.059 -0.278 0.000 0.908 61 L HN 0.388 nan 8.230 nan 0.000 0.437 62 T N -5.245 109.202 114.554 -0.179 0.000 3.129 62 T HA 0.044 4.394 4.350 0.000 0.000 0.251 62 T C 1.107 175.715 174.700 -0.154 0.000 1.117 62 T CA 0.680 62.686 62.100 -0.158 0.000 1.034 62 T CB -0.681 68.106 68.868 -0.135 0.000 0.968 62 T HN 0.523 nan 8.240 nan 0.000 0.526 63 T N -1.606 112.845 114.554 -0.172 0.000 7.578 63 T HA -0.281 4.069 4.350 0.000 0.000 0.299 63 T C 1.177 175.804 174.700 -0.122 0.000 2.097 63 T CA 0.796 62.801 62.100 -0.157 0.000 3.248 63 T CB -2.713 66.064 68.868 -0.152 0.000 2.014 63 T HN 0.371 nan 8.240 nan 0.000 1.198 64 V N 1.638 121.479 119.914 -0.121 0.000 2.392 64 V HA 0.280 4.400 4.120 0.000 0.000 0.249 64 V C 2.135 178.183 176.094 -0.078 0.000 1.059 64 V CA 2.223 64.467 62.300 -0.093 0.000 1.051 64 V CB -1.527 30.233 31.823 -0.105 0.000 0.658 64 V HN 2.081 nan 8.190 nan 0.000 0.455 65 G N 0.553 109.292 108.800 -0.102 0.000 2.777 65 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 65 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 65 G C -0.710 174.182 174.900 -0.013 0.000 1.177 65 G CA -0.080 44.980 45.100 -0.066 0.000 0.775 65 G HN 0.589 nan 8.290 nan 0.000 0.613 66 N N 0.212 118.940 118.700 0.047 0.000 2.372 66 N HA 0.673 5.413 4.740 0.000 0.000 0.291 66 N C 0.782 176.387 175.510 0.160 0.000 1.024 66 N CA 0.382 53.533 53.050 0.169 0.000 0.873 66 N CB 1.618 40.329 38.487 0.374 0.000 1.206 66 N HN 1.161 nan 8.380 nan 0.000 0.486 67 G N 2.136 111.023 108.800 0.145 0.000 4.222 67 G HA2 0.115 4.075 3.960 0.000 0.000 0.301 67 G HA3 0.115 4.075 3.960 0.000 0.000 0.301 67 G C 0.200 175.163 174.900 0.104 0.000 1.171 67 G CA -0.300 44.860 45.100 0.101 0.000 0.937 67 G HN 0.671 nan 8.290 nan 0.000 0.557 68 N N -0.675 118.113 118.700 0.147 0.000 2.209 68 N HA 0.117 4.857 4.740 0.000 0.000 0.249 68 N C -0.821 174.786 175.510 0.161 0.000 1.146 68 N CA -0.170 52.958 53.050 0.130 0.000 0.800 68 N CB 0.961 39.525 38.487 0.128 0.000 1.521 68 N HN 0.243 nan 8.380 nan 0.000 0.498 69 F N 2.287 122.258 119.950 0.036 0.000 2.546 69 F HA 0.559 5.086 4.527 0.000 0.000 0.320 69 F C -0.942 174.803 175.800 -0.093 0.000 1.076 69 F CA -0.532 57.420 58.000 -0.079 0.000 0.928 69 F CB 1.674 40.554 39.000 -0.200 0.000 1.189 69 F HN -0.092 nan 8.300 nan 0.000 0.465 70 S N 5.354 120.227 115.700 -1.378 0.000 2.572 70 S HA 0.549 5.019 4.470 0.000 0.000 0.274 70 S C -3.248 170.573 174.600 -1.297 0.000 1.150 70 S CA -1.562 56.051 58.200 -0.979 0.000 0.944 70 S CB 1.793 64.771 63.200 -0.371 0.000 1.071 70 S HN 0.516 nan 8.310 nan 0.000 0.479 71 P HA 0.001 nan 4.420 nan 0.000 0.261 71 P C -0.042 177.148 177.300 -0.183 0.000 1.173 71 P CA 0.320 63.241 63.100 -0.298 0.000 0.760 71 P CB 0.538 32.304 31.700 0.110 0.000 0.783 72 Q N 0.761 120.519 119.800 -0.069 0.000 2.339 72 Q HA 0.031 4.371 4.340 0.000 0.000 0.205 72 Q C 1.108 177.132 176.000 0.040 0.000 0.925 72 Q CA 1.019 56.807 55.803 -0.023 0.000 0.898 72 Q CB -0.300 28.442 28.738 0.007 0.000 1.013 72 Q HN 0.636 nan 8.270 nan 0.000 0.504 73 T N -1.575 113.034 114.554 0.092 0.000 2.928 73 T HA 0.239 4.589 4.350 0.000 0.000 0.284 73 T C 0.429 175.233 174.700 0.173 0.000 1.008 73 T CA -0.612 61.565 62.100 0.129 0.000 1.057 73 T CB 1.325 70.290 68.868 0.162 0.000 1.018 73 T HN -0.223 nan 8.240 nan 0.000 0.493 74 D N 0.106 120.607 120.400 0.169 0.000 2.263 74 D HA 0.000 4.640 4.640 0.000 0.000 0.208 74 D C 1.197 177.676 176.300 0.298 0.000 0.971 74 D CA 0.851 54.960 54.000 0.181 0.000 0.867 74 D CB -0.246 40.632 40.800 0.130 0.000 0.929 74 D HN 0.679 nan 8.370 nan 0.000 0.492 75 F N 0.359 120.395 119.950 0.144 0.000 2.163 75 F HA -0.029 4.498 4.527 0.000 0.000 0.297 75 F C 2.292 178.300 175.800 0.348 0.000 1.094 75 F CA 0.841 58.969 58.000 0.213 0.000 1.290 75 F CB 0.126 39.231 39.000 0.175 0.000 1.017 75 F HN 0.012 nan 8.300 nan 0.000 0.483 76 G N 0.493 109.514 108.800 0.368 0.000 2.422 76 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 76 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 76 G C 1.553 176.655 174.900 0.337 0.000 1.146 76 G CA 0.621 45.951 45.100 0.384 0.000 0.769 76 G HN 0.284 nan 8.290 nan 0.000 0.547 77 K N -0.155 120.406 120.400 0.269 0.000 2.057 77 K HA 0.023 4.343 4.320 0.000 0.000 0.206 77 K C 2.358 179.080 176.600 0.203 0.000 1.050 77 K CA 0.732 57.147 56.287 0.214 0.000 0.935 77 K CB -0.127 32.467 32.500 0.156 0.000 0.715 77 K HN 0.183 nan 8.250 nan 0.000 0.439 78 I N 0.590 121.298 120.570 0.230 0.000 2.202 78 I HA -0.230 3.941 4.170 0.000 0.000 0.242 78 I C 2.241 178.445 176.117 0.146 0.000 1.091 78 I CA 1.279 62.700 61.300 0.201 0.000 1.368 78 I CB -0.981 37.175 38.000 0.261 0.000 1.058 78 I HN 0.061 nan 8.210 nan 0.000 0.410 79 F N 2.158 122.066 119.950 -0.069 0.000 2.095 79 F HA -0.265 4.262 4.527 0.000 0.000 0.298 79 F C 2.602 178.306 175.800 -0.160 0.000 1.104 79 F CA 2.149 59.949 58.000 -0.334 0.000 1.232 79 F CB -0.465 37.836 39.000 -1.164 0.000 0.987 79 F HN 0.006 nan 8.300 nan 0.000 0.475 80 T N 1.462 116.098 114.554 0.137 0.000 2.720 80 T HA -0.210 4.140 4.350 0.000 0.000 0.268 80 T C 2.089 176.838 174.700 0.082 0.000 1.037 80 T CA 1.988 64.223 62.100 0.225 0.000 1.144 80 T CB -0.519 68.585 68.868 0.394 0.000 0.864 80 T HN 0.290 nan 8.240 nan 0.000 0.444 81 I N 0.729 121.344 120.570 0.075 0.000 2.163 81 I HA -0.163 4.007 4.170 0.000 0.000 0.243 81 I C 2.252 178.431 176.117 0.104 0.000 1.085 81 I CA 1.324 62.670 61.300 0.078 0.000 1.347 81 I CB -0.396 37.691 38.000 0.145 0.000 1.044 81 I HN 0.205 nan 8.210 nan 0.000 0.408 82 L N -0.976 120.270 121.223 0.038 0.000 2.093 82 L HA -0.241 4.099 4.340 0.000 0.000 0.208 82 L C 2.612 179.428 176.870 -0.090 0.000 1.085 82 L CA 1.432 56.281 54.840 0.014 0.000 0.755 82 L CB -0.791 41.200 42.059 -0.114 0.000 0.904 82 L HN 0.236 nan 8.230 nan 0.000 0.435 83 Y N 0.606 120.655 120.300 -0.419 0.000 2.181 83 Y HA -0.285 4.265 4.550 0.000 0.000 0.288 83 Y C 2.600 178.345 175.900 -0.258 0.000 1.146 83 Y CA 1.245 59.093 58.100 -0.420 0.000 1.164 83 Y CB 0.197 38.389 38.460 -0.446 0.000 0.982 83 Y HN 0.002 nan 8.280 nan 0.000 0.515 84 I N -0.664 119.799 120.570 -0.179 0.000 2.163 84 I HA -0.337 3.833 4.170 0.000 0.000 0.243 84 I C 2.082 177.929 176.117 -0.451 0.000 1.085 84 I CA 1.721 62.807 61.300 -0.357 0.000 1.347 84 I CB -1.533 36.184 38.000 -0.471 0.000 1.044 84 I HN 0.212 nan 8.210 nan 0.000 0.408 85 F N 0.844 120.689 119.950 -0.175 0.000 2.234 85 F HA -0.102 4.425 4.527 0.000 0.000 0.299 85 F C 2.536 178.205 175.800 -0.218 0.000 1.087 85 F CA 0.930 58.824 58.000 -0.177 0.000 1.340 85 F CB -0.758 38.169 39.000 -0.121 0.000 1.031 85 F HN -0.030 nan 8.300 nan 0.000 0.500 86 I N -0.364 120.143 120.570 -0.105 0.000 2.179 86 I HA -0.242 3.928 4.170 0.000 0.000 0.242 86 I C 2.762 178.732 176.117 -0.245 0.000 1.088 86 I CA 1.554 62.746 61.300 -0.181 0.000 1.357 86 I CB -1.147 36.694 38.000 -0.266 0.000 1.051 86 I HN 0.194 nan 8.210 nan 0.000 0.409 87 G N 1.028 109.622 108.800 -0.343 0.000 2.442 87 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 87 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 87 G C 1.688 176.414 174.900 -0.290 0.000 1.141 87 G CA 0.616 45.521 45.100 -0.325 0.000 0.763 87 G HN 0.335 nan 8.290 nan 0.000 0.554 88 I N 1.111 121.477 120.570 -0.340 0.000 2.353 88 I HA -0.034 4.136 4.170 0.000 0.000 0.248 88 I C 3.040 178.808 176.117 -0.581 0.000 1.119 88 I CA 0.794 61.786 61.300 -0.513 0.000 1.417 88 I CB -0.352 37.352 38.000 -0.493 0.000 1.078 88 I HN 0.242 nan 8.210 nan 0.000 0.421 89 G N 1.203 109.833 108.800 -0.284 0.000 2.418 89 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 89 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 89 G C 1.711 176.552 174.900 -0.099 0.000 1.158 89 G CA 0.469 45.492 45.100 -0.128 0.000 0.771 89 G HN 0.250 nan 8.290 nan 0.000 0.545 90 L N 0.154 121.301 121.223 -0.127 0.000 2.046 90 L HA -0.076 4.264 4.340 0.000 0.000 0.208 90 L C 2.990 179.909 176.870 0.081 0.000 1.077 90 L CA 0.419 55.215 54.840 -0.074 0.000 0.747 90 L CB -0.467 41.564 42.059 -0.047 0.000 0.896 90 L HN 0.087 nan 8.230 nan 0.000 0.432 91 V N -0.616 119.315 119.914 0.028 0.000 2.343 91 V HA -0.273 3.847 4.120 0.000 0.000 0.247 91 V C 2.362 178.592 176.094 0.226 0.000 1.051 91 V CA 1.700 64.065 62.300 0.109 0.000 1.036 91 V CB -0.571 31.197 31.823 -0.093 0.000 0.654 91 V HN 0.213 nan 8.190 nan 0.000 0.451 92 F N 1.466 121.455 119.950 0.064 0.000 2.134 92 F HA -0.035 4.492 4.527 0.000 0.000 0.299 92 F C 2.423 178.261 175.800 0.063 0.000 1.097 92 F CA 1.078 59.111 58.000 0.055 0.000 1.264 92 F CB -1.667 37.343 39.000 0.018 0.000 1.001 92 F HN 0.204 nan 8.300 nan 0.000 0.479 93 G N -0.547 108.365 108.800 0.187 0.000 2.446 93 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 93 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 93 G C 1.691 176.607 174.900 0.028 0.000 1.168 93 G CA 0.729 45.843 45.100 0.024 0.000 0.771 93 G HN 0.246 nan 8.290 nan 0.000 0.551 94 F N 0.729 120.704 119.950 0.041 0.000 2.134 94 F HA 0.060 4.587 4.527 0.000 0.000 0.299 94 F C 2.643 178.492 175.800 0.081 0.000 1.097 94 F CA 0.810 58.824 58.000 0.024 0.000 1.264 94 F CB -0.268 38.716 39.000 -0.027 0.000 1.001 94 F HN 0.060 nan 8.300 nan 0.000 0.479 95 I N -1.038 119.716 120.570 0.306 0.000 2.252 95 I HA -0.324 3.846 4.170 0.000 0.000 0.245 95 I C 2.484 178.698 176.117 0.162 0.000 1.102 95 I CA 1.574 63.003 61.300 0.215 0.000 1.385 95 I CB -0.518 37.617 38.000 0.225 0.000 1.064 95 I HN 0.160 nan 8.210 nan 0.000 0.414 96 H N 1.439 120.562 119.070 0.088 0.000 2.319 96 H HA -0.184 4.372 4.556 0.000 0.000 0.299 96 H C 2.245 177.597 175.328 0.040 0.000 1.092 96 H CA 1.753 57.823 56.048 0.037 0.000 1.302 96 H CB 0.100 29.871 29.762 0.015 0.000 1.373 96 H HN -0.067 nan 8.280 nan 0.000 0.497 97 K N 0.564 120.990 120.400 0.042 0.000 1.991 97 K HA -0.136 4.184 4.320 0.000 0.000 0.212 97 K C 2.503 179.096 176.600 -0.012 0.000 1.049 97 K CA 1.605 57.895 56.287 0.005 0.000 0.932 97 K CB -0.798 31.771 32.500 0.115 0.000 0.717 97 K HN 0.383 nan 8.250 nan 0.000 0.441 98 L N 0.379 121.638 121.223 0.061 0.000 2.043 98 L HA -0.249 4.091 4.340 0.000 0.000 0.212 98 L C 2.547 179.406 176.870 -0.018 0.000 1.075 98 L CA 1.527 56.391 54.840 0.041 0.000 0.752 98 L CB -0.607 41.494 42.059 0.071 0.000 0.891 98 L HN 0.183 nan 8.230 nan 0.000 0.432 99 A N -0.555 122.235 122.820 -0.051 0.000 1.898 99 A HA -0.122 4.198 4.320 0.000 0.000 0.216 99 A C 2.327 179.837 177.584 -0.123 0.000 1.181 99 A CA 1.671 53.659 52.037 -0.080 0.000 0.620 99 A CB -0.684 18.264 19.000 -0.085 0.000 0.819 99 A HN 0.199 nan 8.150 nan 0.000 0.442 100 V N 0.653 120.441 119.914 -0.209 0.000 2.307 100 V HA -0.206 3.914 4.120 0.000 0.000 0.245 100 V C 1.803 177.841 176.094 -0.094 0.000 1.045 100 V CA 2.118 64.305 62.300 -0.187 0.000 1.024 100 V CB -1.032 30.633 31.823 -0.264 0.000 0.651 100 V HN 0.556 nan 8.190 nan 0.000 0.449 101 N N -0.443 118.216 118.700 -0.070 0.000 2.626 101 N HA -0.051 4.689 4.740 0.000 0.000 0.193 101 N C 0.943 176.433 175.510 -0.033 0.000 1.213 101 N CA 0.440 53.467 53.050 -0.039 0.000 0.914 101 N CB 0.292 38.766 38.487 -0.023 0.000 0.994 101 N HN 0.340 nan 8.380 nan 0.000 0.447 102 V N -0.671 119.220 119.914 -0.038 0.000 3.570 102 V HA 0.091 4.211 4.120 0.000 0.000 0.257 102 V C 0.464 176.542 176.094 -0.028 0.000 1.272 102 V CA 0.534 62.817 62.300 -0.029 0.000 1.079 102 V CB 0.345 32.154 31.823 -0.024 0.000 0.829 102 V HN 0.230 nan 8.190 nan 0.000 0.454 103 Q N 0.646 120.424 119.800 -0.036 0.000 2.490 103 Q HA 0.469 4.809 4.340 0.000 0.000 0.397 103 Q C -0.598 175.386 176.000 -0.028 0.000 0.937 103 Q CA -0.053 55.732 55.803 -0.030 0.000 1.108 103 Q CB 0.945 29.663 28.738 -0.032 0.000 1.336 103 Q HN 0.467 nan 8.270 nan 0.000 0.410 104 L N 0.000 121.208 121.223 -0.024 0.000 2.949 104 L HA 0.000 4.340 4.340 0.000 0.000 0.249 104 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 104 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502