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 3a7m_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSTVEFINRW QRIALLSQSL LELAQRGEWD LLLQQEVSYL QSIETVXEKQ DATA SEQUENCE TPPGITRSIQ DXVAGYIKQT LDNEQLLKGL LQQRLDELSS LIGQSTRQKS DATA SEQUENCE LNNAYGRLSG XLLVP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.732 174.700 0.053 0.000 1.109 2 T CA 0.000 62.126 62.100 0.043 0.000 1.349 2 T CB 0.000 68.885 68.868 0.029 0.000 0.612 3 S N 0.778 116.507 115.700 0.049 0.000 2.528 3 S HA 0.067 4.537 4.470 -0.000 0.000 0.219 3 S C 1.753 176.405 174.600 0.086 0.000 0.985 3 S CA 1.143 59.374 58.200 0.051 0.000 0.914 3 S CB -0.126 63.088 63.200 0.023 0.000 0.776 3 S HN 0.523 nan 8.310 nan 0.000 0.526 4 T N 0.313 114.926 114.554 0.099 0.000 3.039 4 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 4 T C 1.733 176.562 174.700 0.215 0.000 1.052 4 T CA 0.448 62.644 62.100 0.160 0.000 1.125 4 T CB 0.081 69.017 68.868 0.112 0.000 0.908 4 T HN 0.156 nan 8.240 nan 0.000 0.473 5 V N 1.944 121.940 119.914 0.135 0.000 2.323 5 V HA -0.079 4.041 4.120 -0.000 0.000 0.244 5 V C 2.602 178.758 176.094 0.103 0.000 1.041 5 V CA 1.413 63.777 62.300 0.107 0.000 1.025 5 V CB -0.360 31.502 31.823 0.065 0.000 0.656 5 V HN 0.375 nan 8.190 nan 0.000 0.451 6 E N -0.232 120.028 120.200 0.100 0.000 2.160 6 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 6 E C 1.996 178.674 176.600 0.131 0.000 0.991 6 E CA 1.375 57.822 56.400 0.079 0.000 0.810 6 E CB -0.455 29.284 29.700 0.065 0.000 0.742 6 E HN 0.632 nan 8.360 nan 0.000 0.466 7 F N 1.495 121.472 119.950 0.046 0.000 2.134 7 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 7 F C 2.087 177.981 175.800 0.157 0.000 1.097 7 F CA 1.148 59.207 58.000 0.097 0.000 1.264 7 F CB -0.311 38.755 39.000 0.110 0.000 1.001 7 F HN -0.104 nan 8.300 nan 0.000 0.479 8 I N 0.144 120.692 120.570 -0.037 0.000 2.162 8 I HA -0.308 3.862 4.170 -0.000 0.000 0.238 8 I C 2.475 178.509 176.117 -0.139 0.000 1.076 8 I CA 1.527 62.744 61.300 -0.139 0.000 1.353 8 I CB -0.890 37.118 38.000 0.014 0.000 1.063 8 I HN 0.230 nan 8.210 nan 0.000 0.408 9 N N 1.294 119.946 118.700 -0.079 0.000 2.184 9 N HA -0.235 4.505 4.740 -0.000 0.000 0.190 9 N C 2.004 177.421 175.510 -0.156 0.000 1.011 9 N CA 1.405 54.390 53.050 -0.108 0.000 0.867 9 N CB 0.084 38.540 38.487 -0.050 0.000 0.993 9 N HN 0.353 nan 8.380 nan 0.000 0.433 10 R N -0.567 119.837 120.500 -0.159 0.000 2.062 10 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 10 R C 2.081 178.179 176.300 -0.336 0.000 1.136 10 R CA 1.542 57.494 56.100 -0.246 0.000 0.948 10 R CB -0.543 29.588 30.300 -0.281 0.000 0.845 10 R HN 0.375 nan 8.270 nan 0.000 0.430 11 W N 1.923 123.056 121.300 -0.280 0.000 2.392 11 W HA -0.134 4.526 4.660 0.000 0.000 0.279 11 W C 2.464 178.700 176.519 -0.472 0.000 1.225 11 W CA 0.826 57.995 57.345 -0.294 0.000 1.233 11 W CB -0.024 29.265 29.460 -0.285 0.000 1.122 11 W HN 0.230 nan 8.180 nan 0.000 0.561 12 Q N 0.029 119.523 119.800 -0.509 0.000 2.020 12 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 12 Q C 2.187 178.020 176.000 -0.279 0.000 0.982 12 Q CA 1.613 56.974 55.803 -0.738 0.000 0.838 12 Q CB -0.591 27.824 28.738 -0.539 0.000 0.899 12 Q HN 0.322 nan 8.270 nan 0.000 0.423 13 R N 0.821 121.202 120.500 -0.200 0.000 2.105 13 R HA -0.139 4.200 4.340 -0.000 0.000 0.239 13 R C 2.113 178.376 176.300 -0.062 0.000 1.135 13 R CA 1.160 57.191 56.100 -0.115 0.000 0.967 13 R CB -0.179 30.049 30.300 -0.120 0.000 0.861 13 R HN 0.232 nan 8.270 nan 0.000 0.442 14 I N 0.451 120.971 120.570 -0.083 0.000 2.163 14 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 14 I C 2.505 178.712 176.117 0.151 0.000 1.081 14 I CA 1.214 62.525 61.300 0.018 0.000 1.353 14 I CB -0.406 37.527 38.000 -0.111 0.000 1.054 14 I HN 0.339 nan 8.210 nan 0.000 0.407 15 A N 0.852 123.767 122.820 0.158 0.000 1.948 15 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 15 A C 2.290 179.941 177.584 0.111 0.000 1.177 15 A CA 1.578 53.729 52.037 0.191 0.000 0.636 15 A CB -0.876 18.286 19.000 0.271 0.000 0.815 15 A HN 0.386 nan 8.150 nan 0.000 0.449 16 L N -0.917 120.338 121.223 0.054 0.000 1.976 16 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 16 L C 2.634 179.512 176.870 0.013 0.000 1.071 16 L CA 1.377 56.233 54.840 0.026 0.000 0.746 16 L CB -0.627 41.431 42.059 -0.002 0.000 0.890 16 L HN 0.381 nan 8.230 nan 0.000 0.432 17 L N -0.376 120.863 121.223 0.028 0.000 2.051 17 L HA -0.293 4.047 4.340 -0.000 0.000 0.214 17 L C 2.915 179.712 176.870 -0.123 0.000 1.076 17 L CA 1.706 56.544 54.840 -0.004 0.000 0.758 17 L CB -0.649 41.481 42.059 0.118 0.000 0.890 17 L HN 0.430 nan 8.230 nan 0.000 0.433 18 S N -0.533 115.138 115.700 -0.049 0.000 2.356 18 S HA -0.292 4.178 4.470 -0.000 0.000 0.223 18 S C 1.988 176.528 174.600 -0.099 0.000 1.032 18 S CA 1.546 59.663 58.200 -0.138 0.000 1.005 18 S CB -0.235 63.027 63.200 0.102 0.000 0.867 18 S HN 0.412 nan 8.310 nan 0.000 0.449 19 Q N 1.335 121.117 119.800 -0.030 0.000 2.096 19 Q HA -0.034 4.306 4.340 -0.000 0.000 0.204 19 Q C 2.269 178.228 176.000 -0.068 0.000 0.982 19 Q CA 2.183 57.968 55.803 -0.029 0.000 0.850 19 Q CB -1.046 27.692 28.738 -0.000 0.000 0.901 19 Q HN 0.580 nan 8.270 nan 0.000 0.422 20 S N -0.321 115.330 115.700 -0.082 0.000 2.359 20 S HA -0.148 4.321 4.470 -0.000 0.000 0.222 20 S C 1.756 176.275 174.600 -0.136 0.000 1.038 20 S CA 1.532 59.673 58.200 -0.098 0.000 1.051 20 S CB -0.481 62.663 63.200 -0.092 0.000 0.944 20 S HN 0.456 nan 8.310 nan 0.000 0.433 21 L N 0.786 121.893 121.223 -0.193 0.000 2.042 21 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 21 L C 2.389 179.154 176.870 -0.175 0.000 1.076 21 L CA 0.831 55.543 54.840 -0.213 0.000 0.749 21 L CB -0.553 41.304 42.059 -0.336 0.000 0.893 21 L HN 0.314 nan 8.230 nan 0.000 0.432 22 L N -0.043 121.093 121.223 -0.144 0.000 1.955 22 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 22 L C 2.493 179.283 176.870 -0.133 0.000 1.072 22 L CA 1.867 56.642 54.840 -0.109 0.000 0.755 22 L CB -0.686 41.334 42.059 -0.065 0.000 0.888 22 L HN 0.205 nan 8.230 nan 0.000 0.432 23 E N -0.278 119.853 120.200 -0.115 0.000 2.114 23 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 23 E C 2.279 178.780 176.600 -0.166 0.000 1.008 23 E CA 1.958 58.288 56.400 -0.117 0.000 0.810 23 E CB -0.463 29.183 29.700 -0.090 0.000 0.739 23 E HN 0.571 nan 8.360 nan 0.000 0.456 24 L N 0.221 121.330 121.223 -0.190 0.000 2.083 24 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 24 L C 2.570 179.195 176.870 -0.408 0.000 1.083 24 L CA 1.025 55.719 54.840 -0.244 0.000 0.752 24 L CB -0.415 41.517 42.059 -0.211 0.000 0.899 24 L HN 0.129 nan 8.230 nan 0.000 0.433 25 A N -0.412 122.129 122.820 -0.465 0.000 1.897 25 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 25 A C 2.180 179.420 177.584 -0.572 0.000 1.181 25 A CA 1.087 52.630 52.037 -0.822 0.000 0.620 25 A CB -0.397 18.263 19.000 -0.568 0.000 0.821 25 A HN 0.466 nan 8.150 nan 0.000 0.443 26 Q N -0.204 119.421 119.800 -0.292 0.000 2.152 26 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 26 Q C 2.124 178.011 176.000 -0.188 0.000 0.985 26 Q CA 1.688 57.386 55.803 -0.175 0.000 0.863 26 Q CB -0.301 28.372 28.738 -0.109 0.000 0.904 26 Q HN 0.623 nan 8.270 nan 0.000 0.422 27 R N -0.542 119.818 120.500 -0.234 0.000 2.148 27 R HA -0.002 4.338 4.340 -0.000 0.000 0.223 27 R C 1.328 177.477 176.300 -0.251 0.000 1.088 27 R CA 0.780 56.764 56.100 -0.193 0.000 0.985 27 R CB 0.014 30.210 30.300 -0.174 0.000 0.880 27 R HN 0.456 nan 8.270 nan 0.000 0.451 28 G N 1.401 109.896 108.800 -0.509 0.000 2.141 28 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.242 28 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.242 28 G C -0.111 174.362 174.900 -0.712 0.000 0.982 28 G CA -0.225 44.451 45.100 -0.706 0.000 0.662 28 G HN 0.268 nan 8.290 nan 0.000 0.527 29 E N 0.253 120.122 120.200 -0.551 0.000 2.346 29 E HA 0.203 4.553 4.350 -0.000 0.000 0.317 29 E C 0.980 177.425 176.600 -0.259 0.000 1.404 29 E CA -0.360 55.869 56.400 -0.284 0.000 1.534 29 E CB -0.444 29.140 29.700 -0.193 0.000 1.309 29 E HN 0.759 nan 8.360 nan 0.000 0.499 30 W N 0.517 121.808 121.300 -0.014 0.000 2.425 30 W HA -0.088 4.572 4.660 -0.001 0.000 0.277 30 W C 1.550 178.062 176.519 -0.011 0.000 1.231 30 W CA 0.126 57.463 57.345 -0.013 0.000 1.248 30 W CB 0.004 29.458 29.460 -0.010 0.000 1.117 30 W HN 0.231 nan 8.180 nan 0.000 0.568 31 D N 0.552 121.065 120.400 0.188 0.000 2.178 31 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 31 D C 2.125 178.464 176.300 0.065 0.000 0.980 31 D CA 1.279 55.345 54.000 0.110 0.000 0.842 31 D CB -0.355 40.491 40.800 0.077 0.000 0.948 31 D HN 0.254 nan 8.370 nan 0.000 0.472 32 L N 0.055 121.297 121.223 0.030 0.000 2.179 32 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 32 L C 2.401 179.275 176.870 0.007 0.000 1.096 32 L CA 0.119 54.961 54.840 0.003 0.000 0.779 32 L CB -0.139 41.901 42.059 -0.032 0.000 0.922 32 L HN 0.000 nan 8.230 nan 0.000 0.443 33 L N -0.216 121.018 121.223 0.019 0.000 1.989 33 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 33 L C 2.424 179.331 176.870 0.063 0.000 1.071 33 L CA 1.782 56.641 54.840 0.031 0.000 0.749 33 L CB -0.517 41.593 42.059 0.085 0.000 0.890 33 L HN 0.114 nan 8.230 nan 0.000 0.431 34 L N -1.386 119.892 121.223 0.092 0.000 2.043 34 L HA -0.318 4.022 4.340 -0.000 0.000 0.212 34 L C 2.597 179.499 176.870 0.054 0.000 1.075 34 L CA 1.435 56.321 54.840 0.077 0.000 0.752 34 L CB -0.635 41.469 42.059 0.076 0.000 0.891 34 L HN 0.367 nan 8.230 nan 0.000 0.432 35 Q N -0.576 119.249 119.800 0.043 0.000 1.975 35 Q HA -0.236 4.103 4.340 -0.000 0.000 0.205 35 Q C 2.309 178.328 176.000 0.032 0.000 0.990 35 Q CA 1.663 57.485 55.803 0.031 0.000 0.845 35 Q CB -0.198 28.553 28.738 0.021 0.000 0.913 35 Q HN 0.501 nan 8.270 nan 0.000 0.420 36 Q N 0.510 120.324 119.800 0.024 0.000 2.291 36 Q HA -0.200 4.139 4.340 -0.000 0.000 0.206 36 Q C 1.734 177.776 176.000 0.069 0.000 0.976 36 Q CA 0.929 56.750 55.803 0.029 0.000 0.875 36 Q CB -0.274 28.461 28.738 -0.005 0.000 0.927 36 Q HN 0.493 nan 8.270 nan 0.000 0.450 37 E N 1.037 121.281 120.200 0.074 0.000 2.026 37 E HA -0.213 4.137 4.350 -0.000 0.000 0.206 37 E C 2.036 178.717 176.600 0.135 0.000 1.028 37 E CA 2.070 58.545 56.400 0.125 0.000 0.845 37 E CB 0.041 29.801 29.700 0.101 0.000 0.772 37 E HN 0.170 nan 8.360 nan 0.000 0.462 38 V N 1.249 121.211 119.914 0.080 0.000 2.278 38 V HA -0.349 3.771 4.120 -0.000 0.000 0.251 38 V C 2.551 178.674 176.094 0.049 0.000 1.062 38 V CA 2.312 64.644 62.300 0.054 0.000 1.038 38 V CB -0.857 30.985 31.823 0.033 0.000 0.646 38 V HN 0.319 nan 8.190 nan 0.000 0.447 39 S N -1.046 114.689 115.700 0.058 0.000 2.383 39 S HA -0.262 4.208 4.470 -0.000 0.000 0.229 39 S C 1.818 176.462 174.600 0.074 0.000 1.030 39 S CA 2.029 60.258 58.200 0.049 0.000 1.002 39 S CB -0.557 62.671 63.200 0.047 0.000 0.829 39 S HN 0.691 nan 8.310 nan 0.000 0.467 40 Y N 2.341 122.629 120.300 -0.021 0.000 2.130 40 Y HA 0.055 4.605 4.550 -0.000 0.000 0.287 40 Y C 1.917 177.799 175.900 -0.031 0.000 1.124 40 Y CA 0.964 59.048 58.100 -0.027 0.000 1.118 40 Y CB -0.685 37.768 38.460 -0.012 0.000 0.994 40 Y HN 0.107 nan 8.280 nan 0.000 0.497 41 L N 0.345 121.494 121.223 -0.125 0.000 2.127 41 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 41 L C 2.661 179.431 176.870 -0.167 0.000 1.089 41 L CA 1.736 56.456 54.840 -0.200 0.000 0.757 41 L CB -0.600 41.437 42.059 -0.038 0.000 0.899 41 L HN 0.363 nan 8.230 nan 0.000 0.434 42 Q N -0.284 119.456 119.800 -0.100 0.000 1.967 42 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 42 Q C 2.342 178.267 176.000 -0.124 0.000 0.985 42 Q CA 2.324 58.078 55.803 -0.081 0.000 0.839 42 Q CB 0.044 28.758 28.738 -0.041 0.000 0.906 42 Q HN 0.429 nan 8.270 nan 0.000 0.423 43 S N 0.835 116.449 115.700 -0.143 0.000 2.348 43 S HA -0.166 4.304 4.470 -0.000 0.000 0.221 43 S C 1.882 176.321 174.600 -0.269 0.000 1.033 43 S CA 1.288 59.382 58.200 -0.177 0.000 1.010 43 S CB -0.406 62.707 63.200 -0.145 0.000 0.891 43 S HN 0.445 nan 8.310 nan 0.000 0.442 44 I N 1.285 121.628 120.570 -0.378 0.000 2.423 44 I HA -0.184 3.986 4.170 -0.000 0.000 0.254 44 I C 2.454 178.404 176.117 -0.279 0.000 1.151 44 I CA 1.292 62.337 61.300 -0.424 0.000 1.421 44 I CB -0.021 37.640 38.000 -0.565 0.000 1.079 44 I HN 0.247 nan 8.210 nan 0.000 0.431 45 E N -0.010 120.066 120.200 -0.206 0.000 2.060 45 E HA -0.120 4.230 4.350 -0.000 0.000 0.189 45 E C 2.045 178.579 176.600 -0.109 0.000 0.974 45 E CA 1.472 57.798 56.400 -0.123 0.000 0.808 45 E CB -0.218 29.427 29.700 -0.091 0.000 0.768 45 E HN 0.401 nan 8.360 nan 0.000 0.453 46 T N 1.081 115.562 114.554 -0.121 0.000 2.918 46 T HA -0.075 4.275 4.350 -0.000 0.000 0.271 46 T C 1.168 175.800 174.700 -0.114 0.000 1.104 46 T CA 0.358 62.398 62.100 -0.100 0.000 1.114 46 T CB 0.003 68.811 68.868 -0.100 0.000 0.855 46 T HN -0.124 nan 8.240 nan 0.000 0.518 50 K N 1.811 122.225 120.400 0.024 0.000 2.440 50 K HA 0.049 4.369 4.320 -0.000 0.000 0.270 50 K C -0.326 176.304 176.600 0.050 0.000 0.980 50 K CA 0.432 56.743 56.287 0.040 0.000 0.953 50 K CB 0.529 33.067 32.500 0.063 0.000 0.925 50 K HN 0.043 nan 8.250 nan 0.000 0.497 51 Q N 0.861 120.674 119.800 0.022 0.000 2.235 51 Q HA 0.230 4.569 4.340 -0.000 0.000 0.250 51 Q C -0.880 175.077 176.000 -0.071 0.000 0.909 51 Q CA -0.445 55.351 55.803 -0.013 0.000 0.910 51 Q CB 0.994 29.720 28.738 -0.020 0.000 1.223 51 Q HN 0.567 nan 8.270 nan 0.000 0.432 52 T N 6.212 120.694 114.554 -0.121 0.000 2.749 52 T HA 0.288 4.638 4.350 -0.000 0.000 0.295 52 T C -2.074 172.470 174.700 -0.260 0.000 0.936 52 T CA -1.037 60.885 62.100 -0.296 0.000 1.060 52 T CB 0.648 69.377 68.868 -0.232 0.000 0.904 52 T HN 0.574 nan 8.240 nan 0.000 0.500 53 P HA 0.069 nan 4.420 nan 0.000 0.270 53 P C -1.716 175.503 177.300 -0.134 0.000 1.221 53 P CA -0.962 62.019 63.100 -0.198 0.000 0.788 53 P CB 0.323 31.900 31.700 -0.205 0.000 0.904 54 P HA -0.015 nan 4.420 nan 0.000 0.216 54 P C 0.997 178.274 177.300 -0.038 0.000 1.156 54 P CA 1.170 64.240 63.100 -0.050 0.000 0.855 54 P CB -0.212 31.469 31.700 -0.032 0.000 0.786 55 G N 0.982 109.765 108.800 -0.028 0.000 3.939 55 G HA2 0.423 4.383 3.960 -0.000 0.000 0.268 55 G HA3 0.423 4.383 3.960 -0.000 0.000 0.268 55 G C 0.239 175.141 174.900 0.003 0.000 1.172 55 G CA -0.402 44.693 45.100 -0.008 0.000 1.614 55 G HN 0.162 nan 8.290 nan 0.000 0.639 56 I N 1.780 122.345 120.570 -0.009 0.000 2.474 56 I HA 0.269 4.439 4.170 -0.000 0.000 0.287 56 I C 1.002 177.138 176.117 0.031 0.000 1.048 56 I CA -0.305 61.009 61.300 0.023 0.000 1.383 56 I CB 1.398 39.403 38.000 0.008 0.000 1.412 56 I HN 0.253 nan 8.210 nan 0.000 0.531 57 T N 1.772 116.356 114.554 0.050 0.000 2.950 57 T HA 0.330 4.680 4.350 -0.000 0.000 0.288 57 T C 0.822 175.546 174.700 0.040 0.000 1.035 57 T CA -0.899 61.223 62.100 0.037 0.000 1.028 57 T CB 1.796 70.685 68.868 0.035 0.000 1.109 57 T HN 0.701 nan 8.240 nan 0.000 0.514 58 R N 0.901 121.417 120.500 0.026 0.000 2.200 58 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 58 R C 1.866 178.179 176.300 0.022 0.000 1.127 58 R CA 2.069 58.181 56.100 0.020 0.000 0.989 58 R CB -0.828 29.478 30.300 0.009 0.000 0.869 58 R HN 0.630 nan 8.270 nan 0.000 0.459 59 S N 0.684 116.400 115.700 0.027 0.000 2.345 59 S HA -0.037 4.433 4.470 -0.000 0.000 0.219 59 S C 1.840 176.465 174.600 0.042 0.000 1.031 59 S CA 1.123 59.338 58.200 0.025 0.000 0.984 59 S CB -0.132 63.084 63.200 0.027 0.000 0.874 59 S HN 0.231 nan 8.310 nan 0.000 0.451 60 I N 2.133 122.748 120.570 0.075 0.000 2.226 60 I HA -0.189 3.980 4.170 -0.000 0.000 0.245 60 I C 2.702 178.897 176.117 0.130 0.000 1.100 60 I CA 1.280 62.656 61.300 0.127 0.000 1.374 60 I CB -1.311 36.803 38.000 0.191 0.000 1.057 60 I HN 0.455 nan 8.210 nan 0.000 0.413 61 Q N 1.175 121.038 119.800 0.106 0.000 1.921 61 Q HA -0.191 4.149 4.340 -0.000 0.000 0.208 61 Q C 0.498 176.510 176.000 0.019 0.000 0.994 61 Q CA 1.524 57.376 55.803 0.082 0.000 0.857 61 Q CB 0.002 28.769 28.738 0.048 0.000 0.925 61 Q HN 0.362 nan 8.270 nan 0.000 0.421 65 A N 0.958 123.658 122.820 -0.201 0.000 1.908 65 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 65 A C 2.210 179.670 177.584 -0.207 0.000 1.181 65 A CA 2.707 54.616 52.037 -0.213 0.000 0.627 65 A CB -1.115 17.806 19.000 -0.133 0.000 0.818 65 A HN 0.890 nan 8.150 nan 0.000 0.445 66 G N -1.703 106.962 108.800 -0.225 0.000 2.442 66 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.219 66 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.219 66 G C 1.473 176.212 174.900 -0.268 0.000 1.141 66 G CA 1.261 46.197 45.100 -0.272 0.000 0.763 66 G HN 0.635 nan 8.290 nan 0.000 0.554 67 Y N 0.314 120.546 120.300 -0.114 0.000 2.206 67 Y HA 0.100 4.650 4.550 -0.000 0.000 0.292 67 Y C 2.821 178.678 175.900 -0.073 0.000 1.123 67 Y CA 0.502 58.573 58.100 -0.048 0.000 1.142 67 Y CB -0.105 38.368 38.460 0.021 0.000 1.006 67 Y HN 0.077 nan 8.280 nan 0.000 0.518 68 I N 0.445 120.919 120.570 -0.159 0.000 2.208 68 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 68 I C 2.379 178.439 176.117 -0.095 0.000 1.097 68 I CA 1.677 62.773 61.300 -0.340 0.000 1.363 68 I CB -0.383 37.156 38.000 -0.769 0.000 1.051 68 I HN 0.177 nan 8.210 nan 0.000 0.413 69 K N 0.825 121.169 120.400 -0.094 0.000 2.365 69 K HA -0.196 4.124 4.320 -0.000 0.000 0.199 69 K C 2.134 178.736 176.600 0.005 0.000 1.045 69 K CA 0.873 57.135 56.287 -0.043 0.000 0.962 69 K CB 0.104 32.567 32.500 -0.062 0.000 0.759 69 K HN 0.326 nan 8.250 nan 0.000 0.469 70 Q N -0.150 119.668 119.800 0.029 0.000 2.096 70 Q HA -0.112 4.228 4.340 -0.000 0.000 0.197 70 Q C 1.897 177.962 176.000 0.108 0.000 0.964 70 Q CA 1.737 57.578 55.803 0.064 0.000 0.838 70 Q CB 0.020 28.809 28.738 0.086 0.000 0.906 70 Q HN 0.293 nan 8.270 nan 0.000 0.444 71 T N -0.450 114.204 114.554 0.166 0.000 2.951 71 T HA -0.090 4.259 4.350 -0.000 0.000 0.268 71 T C 1.713 176.517 174.700 0.173 0.000 1.073 71 T CA 0.761 62.984 62.100 0.205 0.000 1.134 71 T CB -0.088 68.975 68.868 0.325 0.000 0.884 71 T HN 0.277 nan 8.240 nan 0.000 0.479 72 L N 1.351 122.653 121.223 0.133 0.000 2.141 72 L HA 0.125 4.465 4.340 -0.000 0.000 0.209 72 L C 1.582 178.499 176.870 0.078 0.000 1.094 72 L CA 1.854 56.756 54.840 0.103 0.000 0.763 72 L CB -0.507 41.589 42.059 0.062 0.000 0.908 72 L HN 0.193 nan 8.230 nan 0.000 0.437 73 D N -1.549 118.889 120.400 0.063 0.000 2.240 73 D HA -0.059 4.580 4.640 -0.000 0.000 0.206 73 D C 1.837 178.166 176.300 0.050 0.000 0.963 73 D CA 0.401 54.429 54.000 0.047 0.000 0.863 73 D CB -0.166 40.652 40.800 0.030 0.000 0.973 73 D HN 0.214 nan 8.370 nan 0.000 0.501 74 N N 1.147 119.883 118.700 0.060 0.000 2.120 74 N HA -0.125 4.614 4.740 -0.000 0.000 0.188 74 N C 1.535 177.073 175.510 0.047 0.000 1.024 74 N CA 0.868 53.946 53.050 0.046 0.000 0.852 74 N CB -0.065 38.453 38.487 0.051 0.000 1.003 74 N HN 0.358 nan 8.380 nan 0.000 0.424 75 E N 0.323 120.570 120.200 0.079 0.000 2.072 75 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 75 E C 1.875 178.518 176.600 0.073 0.000 0.985 75 E CA 0.696 57.149 56.400 0.088 0.000 0.801 75 E CB -0.103 29.680 29.700 0.139 0.000 0.750 75 E HN 0.422 nan 8.360 nan 0.000 0.452 76 Q N 0.965 120.804 119.800 0.066 0.000 2.112 76 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 76 Q C 2.101 178.130 176.000 0.049 0.000 0.987 76 Q CA 1.355 57.191 55.803 0.054 0.000 0.858 76 Q CB -0.075 28.690 28.738 0.045 0.000 0.905 76 Q HN 0.278 nan 8.270 nan 0.000 0.420 77 L N -0.359 120.890 121.223 0.043 0.000 2.109 77 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 77 L C 2.340 179.239 176.870 0.049 0.000 1.086 77 L CA 0.440 55.303 54.840 0.038 0.000 0.760 77 L CB -0.317 41.757 42.059 0.025 0.000 0.910 77 L HN 0.349 nan 8.230 nan 0.000 0.437 78 L N -0.127 121.125 121.223 0.049 0.000 2.046 78 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 78 L C 2.567 179.502 176.870 0.108 0.000 1.077 78 L CA 1.739 56.619 54.840 0.067 0.000 0.747 78 L CB -0.487 41.600 42.059 0.047 0.000 0.896 78 L HN 0.038 nan 8.230 nan 0.000 0.432 79 K N -0.037 120.416 120.400 0.087 0.000 2.063 79 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 79 K C 2.057 178.702 176.600 0.075 0.000 1.048 79 K CA 1.357 57.693 56.287 0.081 0.000 0.928 79 K CB -1.277 31.261 32.500 0.063 0.000 0.713 79 K HN 0.528 nan 8.250 nan 0.000 0.442 80 G N 1.225 110.067 108.800 0.069 0.000 2.408 80 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 80 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 80 G C 1.724 176.674 174.900 0.083 0.000 1.150 80 G CA 0.410 45.546 45.100 0.061 0.000 0.776 80 G HN 0.145 nan 8.290 nan 0.000 0.542 81 L N -0.495 120.804 121.223 0.126 0.000 1.988 81 L HA 0.001 4.340 4.340 -0.000 0.000 0.207 81 L C 2.686 179.704 176.870 0.246 0.000 1.071 81 L CA 0.620 55.579 54.840 0.199 0.000 0.744 81 L CB -0.606 41.594 42.059 0.236 0.000 0.893 81 L HN 0.198 nan 8.230 nan 0.000 0.433 82 L N 0.158 121.550 121.223 0.281 0.000 2.081 82 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 82 L C 2.552 179.390 176.870 -0.053 0.000 1.080 82 L CA 1.798 56.680 54.840 0.070 0.000 0.754 82 L CB -0.541 41.599 42.059 0.136 0.000 0.893 82 L HN 0.276 nan 8.230 nan 0.000 0.433 83 Q N -0.794 119.008 119.800 0.005 0.000 2.230 83 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 83 Q C 2.228 178.210 176.000 -0.030 0.000 0.963 83 Q CA 1.723 57.513 55.803 -0.023 0.000 0.866 83 Q CB -0.250 28.487 28.738 -0.002 0.000 0.931 83 Q HN 0.697 nan 8.270 nan 0.000 0.452 84 Q N -0.948 118.851 119.800 -0.001 0.000 2.172 84 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 84 Q C 1.838 177.821 176.000 -0.029 0.000 0.964 84 Q CA 0.589 56.394 55.803 0.002 0.000 0.855 84 Q CB 0.081 28.844 28.738 0.041 0.000 0.918 84 Q HN 0.123 nan 8.270 nan 0.000 0.444 85 R N 0.631 121.084 120.500 -0.078 0.000 2.062 85 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 85 R C 2.255 178.456 176.300 -0.166 0.000 1.136 85 R CA 1.230 57.229 56.100 -0.169 0.000 0.948 85 R CB -0.930 29.092 30.300 -0.463 0.000 0.845 85 R HN 0.357 nan 8.270 nan 0.000 0.430 86 L N 0.585 121.704 121.223 -0.172 0.000 2.013 86 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 86 L C 2.110 178.926 176.870 -0.089 0.000 1.073 86 L CA 1.700 56.460 54.840 -0.133 0.000 0.753 86 L CB -0.713 41.278 42.059 -0.113 0.000 0.890 86 L HN 0.115 nan 8.230 nan 0.000 0.432 87 D N 0.346 120.705 120.400 -0.068 0.000 2.108 87 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 87 D C 2.154 178.429 176.300 -0.042 0.000 0.995 87 D CA 1.695 55.666 54.000 -0.047 0.000 0.834 87 D CB -0.151 40.630 40.800 -0.032 0.000 0.967 87 D HN 0.471 nan 8.370 nan 0.000 0.446 88 E N 0.036 120.213 120.200 -0.038 0.000 2.204 88 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 88 E C 2.294 178.871 176.600 -0.039 0.000 0.989 88 E CA 0.202 56.584 56.400 -0.029 0.000 0.824 88 E CB -0.091 29.599 29.700 -0.018 0.000 0.756 88 E HN 0.269 nan 8.360 nan 0.000 0.477 89 L N 0.878 122.065 121.223 -0.059 0.000 2.109 89 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 89 L C 2.283 179.121 176.870 -0.052 0.000 1.086 89 L CA 0.907 55.708 54.840 -0.065 0.000 0.760 89 L CB 0.002 42.001 42.059 -0.099 0.000 0.910 89 L HN 0.075 nan 8.230 nan 0.000 0.437 90 S N -1.026 114.643 115.700 -0.051 0.000 2.357 90 S HA -0.202 4.268 4.470 -0.000 0.000 0.221 90 S C 2.061 176.642 174.600 -0.032 0.000 1.031 90 S CA 1.320 59.495 58.200 -0.042 0.000 0.982 90 S CB -0.210 62.964 63.200 -0.044 0.000 0.853 90 S HN 0.588 nan 8.310 nan 0.000 0.458 91 S N 1.642 117.324 115.700 -0.029 0.000 2.409 91 S HA -0.201 4.268 4.470 -0.000 0.000 0.237 91 S C 1.741 176.330 174.600 -0.018 0.000 1.060 91 S CA 1.356 59.544 58.200 -0.021 0.000 1.052 91 S CB -0.598 62.592 63.200 -0.017 0.000 0.871 91 S HN 0.456 nan 8.310 nan 0.000 0.465 92 L N 0.413 121.623 121.223 -0.021 0.000 2.007 92 L HA 0.033 4.373 4.340 -0.000 0.000 0.205 92 L C 2.595 179.455 176.870 -0.018 0.000 1.073 92 L CA 1.571 56.400 54.840 -0.018 0.000 0.744 92 L CB -0.515 41.532 42.059 -0.020 0.000 0.898 92 L HN 0.351 nan 8.230 nan 0.000 0.435 93 I N -0.315 120.242 120.570 -0.022 0.000 2.248 93 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 93 I C 1.129 177.235 176.117 -0.017 0.000 1.107 93 I CA 0.907 62.195 61.300 -0.021 0.000 1.373 93 I CB -0.907 37.078 38.000 -0.025 0.000 1.055 93 I HN 0.466 nan 8.210 nan 0.000 0.418 94 G N 0.830 109.620 108.800 -0.017 0.000 2.663 94 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.686 94 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.686 94 G C -0.727 174.164 174.900 -0.015 0.000 1.246 94 G CA -0.849 44.242 45.100 -0.014 0.000 0.795 94 G HN 0.245 nan 8.290 nan 0.000 0.627 95 Q N -0.145 119.648 119.800 -0.012 0.000 2.227 95 Q HA 0.619 4.959 4.340 -0.000 0.000 0.245 95 Q C 0.944 176.938 176.000 -0.009 0.000 0.926 95 Q CA -0.162 55.633 55.803 -0.012 0.000 0.895 95 Q CB 1.776 30.508 28.738 -0.010 0.000 1.230 95 Q HN 1.094 nan 8.270 nan 0.000 0.450 96 S N 0.290 115.984 115.700 -0.010 0.000 2.661 96 S HA 0.137 4.607 4.470 -0.000 0.000 0.265 96 S C 1.004 175.601 174.600 -0.004 0.000 1.225 96 S CA -0.120 58.076 58.200 -0.007 0.000 0.986 96 S CB 0.857 64.053 63.200 -0.008 0.000 1.008 96 S HN 0.624 nan 8.310 nan 0.000 0.565 97 T N 1.226 115.778 114.554 -0.003 0.000 2.746 97 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 97 T C 1.934 176.635 174.700 0.001 0.000 1.039 97 T CA 1.390 63.489 62.100 -0.001 0.000 1.142 97 T CB -0.378 68.490 68.868 -0.000 0.000 0.866 97 T HN 0.580 nan 8.240 nan 0.000 0.444 98 R N 0.998 121.498 120.500 0.000 0.000 2.075 98 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 98 R C 2.769 179.070 176.300 0.002 0.000 1.140 98 R CA 1.578 57.679 56.100 0.002 0.000 0.928 98 R CB -0.526 29.774 30.300 0.000 0.000 0.834 98 R HN 0.354 nan 8.270 nan 0.000 0.429 99 Q N 0.757 120.556 119.800 -0.003 0.000 2.250 99 Q HA -0.272 4.068 4.340 -0.000 0.000 0.215 99 Q C 1.752 177.751 176.000 -0.001 0.000 1.002 99 Q CA 2.152 57.952 55.803 -0.006 0.000 0.910 99 Q CB 0.078 28.809 28.738 -0.011 0.000 0.939 99 Q HN 0.263 nan 8.270 nan 0.000 0.416 100 K N -1.191 119.211 120.400 0.002 0.000 2.044 100 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 100 K C 2.242 178.851 176.600 0.014 0.000 1.049 100 K CA 1.190 57.482 56.287 0.007 0.000 0.945 100 K CB -0.022 32.481 32.500 0.005 0.000 0.724 100 K HN 0.012 nan 8.250 nan 0.000 0.440 101 S N 1.462 117.169 115.700 0.013 0.000 2.442 101 S HA -0.058 4.411 4.470 -0.000 0.000 0.236 101 S C 1.831 176.446 174.600 0.025 0.000 1.007 101 S CA 0.965 59.175 58.200 0.016 0.000 0.965 101 S CB -0.074 63.133 63.200 0.012 0.000 0.773 101 S HN 0.177 nan 8.310 nan 0.000 0.504 102 L N 0.666 121.905 121.223 0.026 0.000 2.221 102 L HA 0.090 4.430 4.340 -0.000 0.000 0.202 102 L C 2.274 179.181 176.870 0.062 0.000 1.074 102 L CA 0.456 55.319 54.840 0.039 0.000 0.795 102 L CB -0.316 41.758 42.059 0.025 0.000 0.960 102 L HN 0.181 nan 8.230 nan 0.000 0.458 103 N N 0.333 119.059 118.700 0.043 0.000 2.084 103 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 103 N C 1.579 177.148 175.510 0.099 0.000 1.030 103 N CA 1.204 54.289 53.050 0.058 0.000 0.849 103 N CB -0.320 38.179 38.487 0.020 0.000 1.012 103 N HN 0.312 nan 8.380 nan 0.000 0.423 104 N N 0.933 119.671 118.700 0.064 0.000 2.149 104 N HA -0.132 4.607 4.740 -0.000 0.000 0.188 104 N C 1.548 177.096 175.510 0.064 0.000 1.019 104 N CA 1.221 54.305 53.050 0.057 0.000 0.857 104 N CB 0.041 38.548 38.487 0.034 0.000 0.997 104 N HN 0.202 nan 8.380 nan 0.000 0.426 105 A N 0.229 123.090 122.820 0.068 0.000 1.877 105 A HA -0.203 4.116 4.320 -0.000 0.000 0.216 105 A C 2.091 179.715 177.584 0.067 0.000 1.186 105 A CA 1.157 53.227 52.037 0.055 0.000 0.620 105 A CB -1.094 17.938 19.000 0.054 0.000 0.822 105 A HN 0.542 nan 8.150 nan 0.000 0.443 106 Y N 0.701 121.001 120.300 0.000 0.000 2.145 106 Y HA -0.102 4.448 4.550 -0.000 0.000 0.286 106 Y C 2.495 178.395 175.900 0.001 0.000 1.145 106 Y CA 1.713 59.813 58.100 0.001 0.000 1.148 106 Y CB -0.703 37.757 38.460 0.000 0.000 0.981 106 Y HN 0.244 nan 8.280 nan 0.000 0.507 107 G N -0.219 108.682 108.800 0.168 0.000 2.418 107 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 107 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 107 G C 1.746 176.625 174.900 -0.036 0.000 1.158 107 G CA 0.838 45.983 45.100 0.075 0.000 0.771 107 G HN 0.379 nan 8.290 nan 0.000 0.545 108 R N -0.503 119.984 120.500 -0.022 0.000 2.200 108 R HA 0.043 4.382 4.340 -0.000 0.000 0.234 108 R C 2.317 178.571 176.300 -0.076 0.000 1.127 108 R CA 1.039 57.118 56.100 -0.035 0.000 0.989 108 R CB -0.200 30.091 30.300 -0.015 0.000 0.869 108 R HN 0.449 nan 8.270 nan 0.000 0.459 109 L N -0.641 120.497 121.223 -0.142 0.000 2.189 109 L HA -0.011 4.329 4.340 -0.000 0.000 0.199 109 L C 2.240 178.983 176.870 -0.212 0.000 1.074 109 L CA 1.505 56.237 54.840 -0.180 0.000 0.783 109 L CB -0.250 41.668 42.059 -0.236 0.000 0.955 109 L HN 0.182 nan 8.230 nan 0.000 0.460 110 S N -0.099 115.405 115.700 -0.327 0.000 2.356 110 S HA 0.018 4.488 4.470 -0.000 0.000 0.223 110 S C 1.372 175.904 174.600 -0.114 0.000 1.032 110 S CA 0.440 58.494 58.200 -0.243 0.000 1.005 110 S CB -1.664 61.372 63.200 -0.273 0.000 0.867 110 S HN 0.469 nan 8.310 nan 0.000 0.449 114 L N 2.953 124.165 121.223 -0.019 0.000 2.379 114 L HA 0.917 5.256 4.340 -0.000 0.000 0.269 114 L C 0.277 177.140 176.870 -0.012 0.000 1.084 114 L CA -0.850 53.980 54.840 -0.016 0.000 0.802 114 L CB 1.711 43.760 42.059 -0.017 0.000 1.175 114 L HN 0.539 nan 8.230 nan 0.000 0.448 115 V N 2.607 122.515 119.914 -0.011 0.000 3.235 115 V HA 0.437 4.557 4.120 -0.000 0.000 0.245 115 V C -2.378 173.711 176.094 -0.007 0.000 1.037 115 V CA -0.626 61.669 62.300 -0.008 0.000 0.993 115 V CB 0.505 32.324 31.823 -0.007 0.000 1.003 115 V HN 0.965 nan 8.190 nan 0.000 0.506 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 116 P CB 0.000 31.696 31.700 -0.006 0.000 0.726