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 3mfx_1_C DATA FIRST_RESID 20 DATA SEQUENCE SSLETIELFI QHLTEAXILV NANGFIRSCN QRSAELLDCP QVSLKGQDWR DATA SEQUENCE NFLTEHHQAR YDNLLSHDXX XXXXXGQPVQ HPAQETTLIC ASGKAKDVEL DATA SEQUENCE SISYIPGHEP XFVXVXHDL 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.608 174.600 0.014 0.000 1.055 20 S CA 0.000 58.211 58.200 0.019 0.000 1.107 20 S CB 0.000 63.215 63.200 0.024 0.000 0.593 21 S N 2.785 118.494 115.700 0.015 0.000 2.351 21 S HA -0.082 4.388 4.470 0.001 0.000 0.220 21 S C 1.875 176.470 174.600 -0.009 0.000 1.035 21 S CA 1.256 59.450 58.200 -0.012 0.000 1.031 21 S CB -0.453 62.731 63.200 -0.027 0.000 0.928 21 S HN 0.646 nan 8.310 nan 0.000 0.433 22 L N 2.200 123.427 121.223 0.008 0.000 2.043 22 L HA -0.176 4.164 4.340 0.001 0.000 0.212 22 L C 2.240 179.125 176.870 0.024 0.000 1.075 22 L CA 1.940 56.787 54.840 0.012 0.000 0.752 22 L CB -1.351 40.724 42.059 0.026 0.000 0.891 22 L HN 0.445 nan 8.230 nan 0.000 0.432 23 E N -1.208 119.008 120.200 0.027 0.000 2.058 23 E HA -0.208 4.142 4.350 0.001 0.000 0.194 23 E C 1.896 178.524 176.600 0.045 0.000 0.997 23 E CA 1.839 58.260 56.400 0.034 0.000 0.801 23 E CB -0.226 29.492 29.700 0.029 0.000 0.746 23 E HN 0.488 nan 8.360 nan 0.000 0.450 24 T N 1.747 116.321 114.554 0.032 0.000 2.720 24 T HA -0.142 4.209 4.350 0.001 0.000 0.268 24 T C 1.882 176.630 174.700 0.079 0.000 1.037 24 T CA 0.899 63.023 62.100 0.039 0.000 1.144 24 T CB -0.102 68.762 68.868 -0.007 0.000 0.864 24 T HN 0.059 nan 8.240 nan 0.000 0.444 25 I N 1.639 122.240 120.570 0.052 0.000 2.179 25 I HA -0.112 4.059 4.170 0.001 0.000 0.242 25 I C 2.399 178.609 176.117 0.154 0.000 1.088 25 I CA 1.382 62.739 61.300 0.095 0.000 1.357 25 I CB -1.289 36.730 38.000 0.031 0.000 1.051 25 I HN 0.421 nan 8.210 nan 0.000 0.409 26 E N 0.583 120.842 120.200 0.098 0.000 2.110 26 E HA -0.207 4.143 4.350 0.001 0.000 0.193 26 E C 2.402 179.063 176.600 0.103 0.000 0.988 26 E CA 0.868 57.318 56.400 0.083 0.000 0.804 26 E CB -0.149 29.583 29.700 0.055 0.000 0.745 26 E HN 0.386 nan 8.360 nan 0.000 0.458 27 L N 0.190 121.494 121.223 0.136 0.000 2.027 27 L HA -0.164 4.176 4.340 0.001 0.000 0.206 27 L C 2.331 179.377 176.870 0.294 0.000 1.074 27 L CA 0.922 55.871 54.840 0.182 0.000 0.745 27 L CB -0.225 41.938 42.059 0.174 0.000 0.898 27 L HN 0.107 nan 8.230 nan 0.000 0.433 28 F N 0.650 120.666 119.950 0.111 0.000 2.043 28 F HA -0.311 4.216 4.527 0.000 0.000 0.297 28 F C 2.248 178.114 175.800 0.110 0.000 1.121 28 F CA 1.891 59.950 58.000 0.099 0.000 1.199 28 F CB -0.399 38.616 39.000 0.024 0.000 0.968 28 F HN -0.043 nan 8.300 nan 0.000 0.478 29 I N 0.020 120.611 120.570 0.036 0.000 2.194 29 I HA -0.361 3.809 4.170 0.001 0.000 0.246 29 I C 2.383 178.420 176.117 -0.134 0.000 1.093 29 I CA 1.684 62.922 61.300 -0.104 0.000 1.355 29 I CB -0.590 37.417 38.000 0.012 0.000 1.046 29 I HN 0.260 nan 8.210 nan 0.000 0.413 30 Q N 0.051 119.807 119.800 -0.072 0.000 2.297 30 Q HA -0.223 4.117 4.340 0.001 0.000 0.208 30 Q C 1.675 177.520 176.000 -0.260 0.000 0.981 30 Q CA 1.628 57.344 55.803 -0.146 0.000 0.876 30 Q CB -0.173 28.478 28.738 -0.145 0.000 0.921 30 Q HN 0.595 nan 8.270 nan 0.000 0.446 31 H N -1.612 117.355 119.070 -0.172 0.000 2.539 31 H HA 0.236 4.792 4.556 0.000 0.000 0.269 31 H C -0.426 174.766 175.328 -0.227 0.000 0.980 31 H CA -0.114 55.829 56.048 -0.174 0.000 1.152 31 H CB 0.324 29.994 29.762 -0.154 0.000 1.407 31 H HN 0.107 nan 8.280 nan 0.000 0.564 32 L N 1.108 122.206 121.223 -0.208 0.000 2.326 32 L HA 0.136 4.477 4.340 0.001 0.000 0.278 32 L C 1.183 177.982 176.870 -0.118 0.000 1.092 32 L CA -0.291 54.425 54.840 -0.207 0.000 0.810 32 L CB 1.285 43.170 42.059 -0.290 0.000 1.153 32 L HN 0.202 nan 8.230 nan 0.000 0.439 33 T N -2.473 112.034 114.554 -0.079 0.000 3.317 33 T HA 0.145 4.495 4.350 0.001 0.000 0.250 33 T C 0.412 175.091 174.700 -0.035 0.000 1.106 33 T CA -0.220 61.850 62.100 -0.050 0.000 0.986 33 T CB -0.282 68.568 68.868 -0.030 0.000 1.010 33 T HN 0.386 nan 8.240 nan 0.000 0.560 34 E N 1.062 121.236 120.200 -0.043 0.000 2.179 34 E HA 0.679 5.029 4.350 0.001 0.000 0.275 34 E C 0.056 176.637 176.600 -0.032 0.000 0.945 34 E CA -0.571 55.820 56.400 -0.016 0.000 0.792 34 E CB 2.022 31.719 29.700 -0.005 0.000 1.125 34 E HN 0.435 nan 8.360 nan 0.000 0.397 38 L N 5.259 126.471 121.223 -0.019 0.000 2.287 38 L HA 0.785 5.126 4.340 0.001 0.000 0.287 38 L C -1.074 175.802 176.870 0.010 0.000 1.022 38 L CA -0.313 54.524 54.840 -0.006 0.000 0.814 38 L CB 1.553 43.620 42.059 0.014 0.000 1.217 38 L HN 0.550 nan 8.230 nan 0.000 0.420 39 V N 5.947 125.865 119.914 0.006 0.000 2.628 39 V HA 0.449 4.570 4.120 0.001 0.000 0.306 39 V C 0.154 176.332 176.094 0.140 0.000 1.045 39 V CA -0.748 61.572 62.300 0.034 0.000 0.905 39 V CB 2.019 33.751 31.823 -0.152 0.000 0.997 39 V HN 0.991 nan 8.190 nan 0.000 0.436 40 N N 3.460 122.272 118.700 0.186 0.000 2.374 40 N HA 0.351 5.092 4.740 0.001 0.000 0.284 40 N C 1.254 176.955 175.510 0.319 0.000 1.280 40 N CA -0.050 53.136 53.050 0.226 0.000 0.963 40 N CB 1.017 39.631 38.487 0.212 0.000 1.141 40 N HN 0.595 nan 8.380 nan 0.000 0.565 41 A N 0.129 123.139 122.820 0.318 0.000 1.978 41 A HA -0.189 4.131 4.320 0.001 0.000 0.220 41 A C 1.548 179.333 177.584 0.335 0.000 1.170 41 A CA 1.264 53.532 52.037 0.384 0.000 0.636 41 A CB -0.723 18.465 19.000 0.313 0.000 0.810 41 A HN 0.752 nan 8.150 nan 0.000 0.448 42 N N -1.158 117.742 118.700 0.333 0.000 2.322 42 N HA 0.177 4.917 4.740 0.001 0.000 0.194 42 N C 1.043 176.709 175.510 0.259 0.000 1.126 42 N CA 0.973 54.236 53.050 0.357 0.000 0.845 42 N CB 0.584 39.363 38.487 0.487 0.000 0.976 42 N HN 0.649 nan 8.380 nan 0.000 0.475 43 G N 0.481 109.390 108.800 0.182 0.000 2.157 43 G HA2 -0.251 3.709 3.960 0.001 0.000 0.239 43 G HA3 -0.251 3.709 3.960 0.001 0.000 0.239 43 G C -0.259 174.645 174.900 0.006 0.000 0.982 43 G CA -0.408 44.743 45.100 0.085 0.000 0.650 43 G HN 0.229 nan 8.290 nan 0.000 0.527 44 F N 1.013 121.074 119.950 0.185 0.000 2.404 44 F HA 0.573 5.100 4.527 0.001 0.000 0.345 44 F C 1.182 177.060 175.800 0.129 0.000 1.110 44 F CA -0.994 57.106 58.000 0.167 0.000 1.130 44 F CB 1.081 40.155 39.000 0.123 0.000 1.129 44 F HN 0.264 nan 8.300 nan 0.000 0.500 45 I N 3.639 124.365 120.570 0.259 0.000 2.598 45 I HA 0.206 4.376 4.170 0.001 0.000 0.284 45 I C 1.126 177.337 176.117 0.157 0.000 1.140 45 I CA -0.041 61.360 61.300 0.167 0.000 1.420 45 I CB 0.912 38.993 38.000 0.136 0.000 1.387 45 I HN 0.839 nan 8.210 nan 0.000 0.553 46 R N 4.451 125.019 120.500 0.114 0.000 2.206 46 R HA 0.209 4.549 4.340 0.001 0.000 0.198 46 R C 0.200 176.539 176.300 0.064 0.000 0.986 46 R CA 0.488 56.644 56.100 0.092 0.000 1.029 46 R CB 0.345 30.695 30.300 0.083 0.000 0.966 46 R HN 0.795 nan 8.270 nan 0.000 0.487 47 S N -0.731 114.999 115.700 0.050 0.000 2.533 47 S HA 0.515 4.985 4.470 0.001 0.000 0.271 47 S C -0.802 173.806 174.600 0.013 0.000 1.143 47 S CA -0.865 57.353 58.200 0.030 0.000 0.891 47 S CB 1.069 64.286 63.200 0.029 0.000 1.105 47 S HN 0.364 nan 8.310 nan 0.000 0.468 48 C N 2.519 121.817 119.300 -0.003 0.000 3.256 48 C HA 0.839 5.299 4.460 0.001 0.000 0.361 48 C C -0.403 174.561 174.990 -0.043 0.000 1.665 48 C CA -0.901 58.101 59.018 -0.027 0.000 1.445 48 C CB 0.497 28.214 27.740 -0.038 0.000 2.144 48 C HN 0.815 nan 8.230 nan 0.000 0.448 49 N N -0.416 118.248 118.700 -0.059 0.000 2.328 49 N HA 0.438 5.178 4.740 0.001 0.000 0.299 49 N C 0.397 175.864 175.510 -0.071 0.000 1.179 49 N CA -0.470 52.538 53.050 -0.071 0.000 0.793 49 N CB 1.780 40.222 38.487 -0.075 0.000 1.366 49 N HN 0.851 nan 8.380 nan 0.000 0.493 50 Q N 0.704 120.459 119.800 -0.075 0.000 2.119 50 Q HA 0.060 4.401 4.340 0.001 0.000 0.201 50 Q C 1.183 177.144 176.000 -0.064 0.000 0.972 50 Q CA 1.764 57.527 55.803 -0.066 0.000 0.847 50 Q CB 0.141 28.839 28.738 -0.068 0.000 0.903 50 Q HN 0.391 nan 8.270 nan 0.000 0.433 51 R N -0.009 120.451 120.500 -0.067 0.000 2.092 51 R HA -0.051 4.290 4.340 0.001 0.000 0.231 51 R C 2.425 178.683 176.300 -0.071 0.000 1.119 51 R CA 1.429 57.492 56.100 -0.062 0.000 0.970 51 R CB -0.706 29.560 30.300 -0.057 0.000 0.864 51 R HN 0.549 nan 8.270 nan 0.000 0.440 52 S N 0.281 115.933 115.700 -0.080 0.000 2.387 52 S HA -0.009 4.462 4.470 0.001 0.000 0.226 52 S C 2.192 176.714 174.600 -0.130 0.000 1.026 52 S CA 0.870 59.007 58.200 -0.104 0.000 0.972 52 S CB -0.103 63.034 63.200 -0.106 0.000 0.814 52 S HN 0.291 nan 8.310 nan 0.000 0.477 53 A N 1.610 124.368 122.820 -0.104 0.000 1.969 53 A HA -0.033 4.288 4.320 0.001 0.000 0.218 53 A C 2.170 179.707 177.584 -0.078 0.000 1.169 53 A CA 1.488 53.468 52.037 -0.095 0.000 0.635 53 A CB -0.715 18.247 19.000 -0.063 0.000 0.810 53 A HN 0.682 nan 8.150 nan 0.000 0.445 54 E N -0.677 119.483 120.200 -0.067 0.000 2.072 54 E HA -0.131 4.219 4.350 0.001 0.000 0.190 54 E C 1.893 178.460 176.600 -0.055 0.000 0.982 54 E CA 1.025 57.394 56.400 -0.052 0.000 0.803 54 E CB -0.142 29.529 29.700 -0.047 0.000 0.755 54 E HN 0.482 nan 8.360 nan 0.000 0.453 55 L N 0.322 121.502 121.223 -0.071 0.000 2.093 55 L HA -0.098 4.242 4.340 0.001 0.000 0.208 55 L C 1.697 178.525 176.870 -0.070 0.000 1.085 55 L CA 1.219 56.019 54.840 -0.067 0.000 0.755 55 L CB -0.013 42.002 42.059 -0.073 0.000 0.904 55 L HN 0.165 nan 8.230 nan 0.000 0.435 56 L N -0.215 120.934 121.223 -0.124 0.000 2.591 56 L HA 0.097 4.438 4.340 0.001 0.000 0.228 56 L C 0.149 176.997 176.870 -0.036 0.000 1.133 56 L CA 0.372 55.120 54.840 -0.154 0.000 0.880 56 L CB -0.888 40.865 42.059 -0.511 0.000 1.033 56 L HN 0.248 nan 8.230 nan 0.000 0.450 57 D N -1.240 119.144 120.400 -0.028 0.000 2.723 57 D HA -0.229 4.411 4.640 0.001 0.000 0.236 57 D C -0.094 176.225 176.300 0.032 0.000 1.138 57 D CA 0.775 54.780 54.000 0.009 0.000 0.676 57 D CB -1.529 39.291 40.800 0.032 0.000 1.069 57 D HN 0.336 nan 8.370 nan 0.000 0.430 58 C N 0.776 120.078 119.300 0.005 0.000 2.551 58 C HA 0.532 4.992 4.460 0.001 0.000 0.332 58 C C -2.372 172.620 174.990 0.003 0.000 1.139 58 C CA -1.707 57.334 59.018 0.037 0.000 1.328 58 C CB 1.603 29.404 27.740 0.102 0.000 1.903 58 C HN 0.065 nan 8.230 nan 0.000 0.459 59 P HA 0.075 nan 4.420 nan 0.000 0.268 59 P C 0.412 177.716 177.300 0.005 0.000 1.205 59 P CA 0.702 63.805 63.100 0.004 0.000 0.771 59 P CB 0.739 32.446 31.700 0.012 0.000 0.858 60 Q N 1.438 121.233 119.800 -0.009 0.000 2.118 60 Q HA -0.176 4.165 4.340 0.001 0.000 0.211 60 Q C 1.905 177.913 176.000 0.013 0.000 0.998 60 Q CA 1.725 57.524 55.803 -0.007 0.000 0.872 60 Q CB -0.705 28.023 28.738 -0.018 0.000 0.925 60 Q HN 0.303 nan 8.270 nan 0.000 0.414 61 V N 0.032 119.954 119.914 0.014 0.000 2.688 61 V HA -0.227 3.893 4.120 0.001 0.000 0.256 61 V C 1.477 177.594 176.094 0.039 0.000 1.084 61 V CA 2.057 64.371 62.300 0.023 0.000 1.103 61 V CB -0.069 31.765 31.823 0.018 0.000 0.688 61 V HN 0.316 nan 8.190 nan 0.000 0.480 62 S N -1.215 114.513 115.700 0.047 0.000 2.502 62 S HA 0.244 4.714 4.470 0.001 0.000 0.215 62 S C 1.530 176.193 174.600 0.105 0.000 1.009 62 S CA 0.121 58.363 58.200 0.070 0.000 0.908 62 S CB 0.420 63.661 63.200 0.069 0.000 0.801 62 S HN 0.505 nan 8.310 nan 0.000 0.505 63 L N 1.238 122.513 121.223 0.087 0.000 2.131 63 L HA 0.162 4.502 4.340 0.001 0.000 0.206 63 L C 1.089 178.033 176.870 0.123 0.000 1.087 63 L CA 0.681 55.584 54.840 0.105 0.000 0.767 63 L CB -0.038 42.025 42.059 0.006 0.000 0.917 63 L HN 0.142 nan 8.230 nan 0.000 0.441 64 K N -0.233 120.220 120.400 0.089 0.000 2.489 64 K HA 0.111 4.431 4.320 0.001 0.000 0.278 64 K C 0.945 177.623 176.600 0.130 0.000 1.000 64 K CA 0.962 57.307 56.287 0.097 0.000 1.012 64 K CB 0.386 32.926 32.500 0.066 0.000 0.903 64 K HN 0.288 nan 8.250 nan 0.000 0.485 65 G N 2.206 111.106 108.800 0.167 0.000 2.241 65 G HA2 -0.291 3.669 3.960 0.001 0.000 0.244 65 G HA3 -0.291 3.669 3.960 0.001 0.000 0.244 65 G C 0.071 175.164 174.900 0.321 0.000 0.998 65 G CA 0.114 45.336 45.100 0.204 0.000 0.621 65 G HN 0.638 nan 8.290 nan 0.000 0.519 66 Q N 0.602 120.572 119.800 0.283 0.000 2.443 66 Q HA 0.374 4.714 4.340 0.001 0.000 0.232 66 Q C -0.470 175.680 176.000 0.251 0.000 1.026 66 Q CA -0.199 55.774 55.803 0.283 0.000 0.924 66 Q CB 0.661 29.567 28.738 0.281 0.000 1.256 66 Q HN 0.286 nan 8.270 nan 0.000 0.519 67 D N 1.347 121.779 120.400 0.054 0.000 2.316 67 D HA -0.026 4.614 4.640 0.001 0.000 0.245 67 D C 0.745 177.017 176.300 -0.047 0.000 1.171 67 D CA -0.348 53.468 54.000 -0.306 0.000 0.856 67 D CB 0.453 40.996 40.800 -0.429 0.000 1.090 67 D HN 0.649 nan 8.370 nan 0.000 0.476 68 W N 5.624 126.849 121.300 -0.125 0.000 2.364 68 W HA -0.151 4.509 4.660 0.000 0.000 0.281 68 W C 0.839 177.359 176.519 0.001 0.000 1.219 68 W CA 0.219 57.587 57.345 0.038 0.000 1.220 68 W CB -0.721 28.709 29.460 -0.051 0.000 1.127 68 W HN 0.414 nan 8.180 nan 0.000 0.556 69 R N 0.909 120.864 120.500 -0.907 0.000 2.293 69 R HA -0.123 4.218 4.340 0.001 0.000 0.219 69 R C 1.557 177.547 176.300 -0.518 0.000 1.091 69 R CA 1.163 56.685 56.100 -0.964 0.000 1.004 69 R CB -0.419 29.429 30.300 -0.754 0.000 0.865 69 R HN 0.133 nan 8.270 nan 0.000 0.469 70 N N 0.039 118.483 118.700 -0.427 0.000 2.520 70 N HA -0.107 4.633 4.740 0.001 0.000 0.185 70 N C 0.247 175.301 175.510 -0.761 0.000 1.068 70 N CA 1.033 53.745 53.050 -0.564 0.000 0.911 70 N CB 0.062 38.128 38.487 -0.701 0.000 0.961 70 N HN 0.188 nan 8.380 nan 0.000 0.446 71 F N -0.030 119.813 119.950 -0.178 0.000 2.684 71 F HA 0.370 4.897 4.527 0.001 0.000 0.298 71 F C 0.395 176.103 175.800 -0.153 0.000 1.120 71 F CA -0.264 57.665 58.000 -0.118 0.000 1.332 71 F CB 0.199 39.167 39.000 -0.053 0.000 0.986 71 F HN -0.198 nan 8.300 nan 0.000 0.524 72 L N 0.262 121.390 121.223 -0.158 0.000 2.330 72 L HA 0.456 4.796 4.340 0.001 0.000 0.271 72 L C 0.619 177.473 176.870 -0.027 0.000 1.013 72 L CA -1.043 53.708 54.840 -0.147 0.000 0.816 72 L CB 1.909 43.705 42.059 -0.438 0.000 1.287 72 L HN 0.093 nan 8.230 nan 0.000 0.435 73 T N -1.685 112.892 114.554 0.039 0.000 2.926 73 T HA 0.094 4.444 4.350 0.001 0.000 0.307 73 T C 0.048 174.781 174.700 0.054 0.000 1.059 73 T CA -0.621 61.497 62.100 0.029 0.000 1.122 73 T CB 1.001 69.892 68.868 0.038 0.000 0.972 73 T HN 0.636 nan 8.240 nan 0.000 0.545 74 E N 1.057 121.207 120.200 -0.083 0.000 2.418 74 E HA -0.028 4.322 4.350 0.001 0.000 0.261 74 E C -0.270 176.191 176.600 -0.231 0.000 1.070 74 E CA -0.213 56.047 56.400 -0.232 0.000 0.931 74 E CB -0.035 29.408 29.700 -0.429 0.000 0.954 74 E HN 0.951 nan 8.360 nan 0.000 0.439 75 H N 0.357 119.275 119.070 -0.254 0.000 2.819 75 H HA -0.198 4.358 4.556 0.000 0.000 0.323 75 H C -0.494 174.713 175.328 -0.202 0.000 1.243 75 H CA 0.295 56.196 56.048 -0.244 0.000 1.163 75 H CB -2.035 27.653 29.762 -0.122 0.000 1.493 75 H HN 0.579 nan 8.280 nan 0.000 0.434 76 H N -1.419 117.686 119.070 0.058 0.000 2.584 76 H HA 0.383 4.939 4.556 0.000 0.000 0.299 76 H C 0.473 175.787 175.328 -0.023 0.000 1.548 76 H CA -0.963 55.101 56.048 0.027 0.000 1.544 76 H CB 0.451 30.236 29.762 0.038 0.000 1.732 76 H HN 0.322 nan 8.280 nan 0.000 0.813 77 Q N -0.525 119.371 119.800 0.160 0.000 2.337 77 Q HA 0.246 4.586 4.340 0.001 0.000 0.270 77 Q C 0.937 176.936 176.000 -0.002 0.000 1.002 77 Q CA 0.059 55.793 55.803 -0.115 0.000 0.888 77 Q CB 1.297 29.687 28.738 -0.580 0.000 1.222 77 Q HN 0.807 nan 8.270 nan 0.000 0.400 78 A N 4.114 126.908 122.820 -0.044 0.000 1.877 78 A HA -0.258 4.062 4.320 0.001 0.000 0.216 78 A C 1.939 179.545 177.584 0.036 0.000 1.186 78 A CA 1.786 53.830 52.037 0.011 0.000 0.620 78 A CB -0.455 18.535 19.000 -0.017 0.000 0.822 78 A HN 0.926 nan 8.150 nan 0.000 0.443 79 R N -1.373 119.102 120.500 -0.042 0.000 2.170 79 R HA -0.172 4.168 4.340 0.001 0.000 0.242 79 R C 1.528 177.949 176.300 0.201 0.000 1.145 79 R CA 1.855 57.972 56.100 0.028 0.000 0.984 79 R CB -0.851 29.439 30.300 -0.016 0.000 0.869 79 R HN 0.670 nan 8.270 nan 0.000 0.455 80 Y N 0.700 121.078 120.300 0.131 0.000 2.578 80 Y HA -0.028 4.523 4.550 0.000 0.000 0.297 80 Y C 1.063 177.026 175.900 0.104 0.000 1.176 80 Y CA -0.488 57.706 58.100 0.156 0.000 1.315 80 Y CB 0.199 38.675 38.460 0.028 0.000 1.031 80 Y HN 0.132 nan 8.280 nan 0.000 0.524 81 D N 0.255 120.803 120.400 0.247 0.000 2.348 81 D HA -0.023 4.617 4.640 0.001 0.000 0.211 81 D C -0.149 176.242 176.300 0.152 0.000 0.998 81 D CA 0.633 54.739 54.000 0.178 0.000 0.873 81 D CB -0.092 40.799 40.800 0.151 0.000 0.925 81 D HN 0.592 nan 8.370 nan 0.000 0.524 82 N N -0.494 118.296 118.700 0.150 0.000 2.932 82 N HA 0.116 4.856 4.740 0.001 0.000 0.242 82 N C 0.247 175.789 175.510 0.053 0.000 1.351 82 N CA -0.245 52.890 53.050 0.141 0.000 0.785 82 N CB 0.479 39.078 38.487 0.187 0.000 1.501 82 N HN -0.217 nan 8.380 nan 0.000 0.584 83 L N 0.878 122.064 121.223 -0.061 0.000 2.191 83 L HA -0.043 4.297 4.340 0.001 0.000 0.212 83 L C 1.624 178.369 176.870 -0.208 0.000 1.103 83 L CA 1.075 55.706 54.840 -0.348 0.000 0.769 83 L CB -0.084 41.338 42.059 -1.062 0.000 0.908 83 L HN 0.646 nan 8.230 nan 0.000 0.438 84 L N -1.106 120.061 121.223 -0.092 0.000 2.591 84 L HA 0.077 4.417 4.340 0.001 0.000 0.228 84 L C 0.734 177.417 176.870 -0.311 0.000 1.133 84 L CA -0.166 54.570 54.840 -0.173 0.000 0.880 84 L CB -0.050 41.803 42.059 -0.343 0.000 1.033 84 L HN 0.162 nan 8.230 nan 0.000 0.450 85 S N -0.029 115.574 115.700 -0.162 0.000 3.608 85 S HA -0.203 4.267 4.470 0.001 0.000 0.382 85 S C 0.079 174.610 174.600 -0.114 0.000 0.945 85 S CA 0.269 58.416 58.200 -0.089 0.000 1.256 85 S CB -1.498 61.663 63.200 -0.065 0.000 0.913 85 S HN 0.503 nan 8.310 nan 0.000 0.518 86 H N 2.605 121.697 119.070 0.036 0.000 2.764 86 H HA 0.341 4.897 4.556 0.001 0.000 0.341 86 H C 0.761 176.106 175.328 0.030 0.000 1.072 86 H CA 0.598 56.668 56.048 0.036 0.000 1.444 86 H CB 0.501 30.291 29.762 0.046 0.000 1.458 86 H HN 0.392 nan 8.280 nan 0.000 0.572 96 Q N 2.077 121.848 119.800 -0.047 0.000 2.304 96 Q HA 0.278 4.618 4.340 0.001 0.000 0.260 96 Q C -2.110 173.836 176.000 -0.089 0.000 0.965 96 Q CA -1.443 54.323 55.803 -0.062 0.000 0.898 96 Q CB 1.835 30.560 28.738 -0.022 0.000 1.196 96 Q HN 0.292 nan 8.270 nan 0.000 0.402 97 P HA -0.018 nan 4.420 nan 0.000 0.267 97 P C -0.232 177.071 177.300 0.005 0.000 1.200 97 P CA -0.061 62.928 63.100 -0.184 0.000 0.772 97 P CB 0.625 31.864 31.700 -0.767 0.000 0.855 98 V N 4.041 124.019 119.914 0.108 0.000 2.637 98 V HA 0.139 4.259 4.120 0.001 0.000 0.296 98 V C 0.728 176.954 176.094 0.219 0.000 1.046 98 V CA 0.654 63.035 62.300 0.135 0.000 1.066 98 V CB -0.033 31.842 31.823 0.087 0.000 0.968 98 V HN 0.788 nan 8.190 nan 0.000 0.483 99 Q N 4.089 123.991 119.800 0.171 0.000 2.518 99 Q HA 0.609 4.949 4.340 0.001 0.000 0.254 99 Q C -1.392 174.685 176.000 0.129 0.000 0.962 99 Q CA -1.012 54.857 55.803 0.109 0.000 0.982 99 Q CB 1.769 30.600 28.738 0.155 0.000 1.516 99 Q HN 1.036 nan 8.270 nan 0.000 0.426 100 H N -0.768 118.372 119.070 0.115 0.000 3.064 100 H HA 0.693 5.250 4.556 0.000 0.000 0.352 100 H C -3.187 172.188 175.328 0.079 0.000 1.260 100 H CA -1.839 54.266 56.048 0.095 0.000 1.160 100 H CB 1.288 31.116 29.762 0.109 0.000 1.879 100 H HN 0.455 nan 8.280 nan 0.000 0.544 101 P HA 0.185 nan 4.420 nan 0.000 0.274 101 P C -0.128 177.338 177.300 0.277 0.000 1.264 101 P CA -0.280 62.927 63.100 0.179 0.000 0.795 101 P CB 0.311 32.081 31.700 0.118 0.000 1.064 102 A N 0.958 123.874 122.820 0.160 0.000 2.540 102 A HA 0.242 4.563 4.320 0.001 0.000 0.239 102 A C 0.450 178.128 177.584 0.157 0.000 1.061 102 A CA 0.356 52.490 52.037 0.161 0.000 0.758 102 A CB -0.623 18.427 19.000 0.083 0.000 0.991 102 A HN 0.616 nan 8.150 nan 0.000 0.502 103 Q N 1.826 121.729 119.800 0.172 0.000 2.403 103 Q HA 0.340 4.680 4.340 0.001 0.000 0.267 103 Q C -1.258 174.806 176.000 0.108 0.000 0.991 103 Q CA -0.802 55.058 55.803 0.095 0.000 0.906 103 Q CB 0.869 29.608 28.738 0.002 0.000 1.422 103 Q HN 0.715 nan 8.270 nan 0.000 0.400 104 E N 1.767 122.015 120.200 0.080 0.000 2.900 104 E HA 0.024 4.374 4.350 0.001 0.000 0.259 104 E C -0.744 175.916 176.600 0.101 0.000 0.918 104 E CA 1.079 57.530 56.400 0.084 0.000 0.960 104 E CB 0.334 30.070 29.700 0.059 0.000 0.908 104 E HN 0.507 nan 8.360 nan 0.000 0.511 105 T N 1.950 116.575 114.554 0.117 0.000 3.105 105 T HA 0.153 4.503 4.350 0.001 0.000 0.321 105 T C -0.508 174.259 174.700 0.111 0.000 1.135 105 T CA -0.754 61.430 62.100 0.141 0.000 1.053 105 T CB 1.823 70.814 68.868 0.206 0.000 1.133 105 T HN 0.357 nan 8.240 nan 0.000 0.463 106 T N 3.581 118.194 114.554 0.099 0.000 2.771 106 T HA 0.635 4.986 4.350 0.001 0.000 0.291 106 T C -0.525 174.220 174.700 0.075 0.000 0.954 106 T CA -0.489 61.656 62.100 0.075 0.000 1.045 106 T CB -0.176 68.728 68.868 0.060 0.000 0.917 106 T HN 0.237 nan 8.240 nan 0.000 0.484 107 L N 5.173 126.438 121.223 0.070 0.000 2.332 107 L HA 0.637 4.977 4.340 0.001 0.000 0.269 107 L C -0.139 176.775 176.870 0.073 0.000 1.016 107 L CA -0.900 53.986 54.840 0.077 0.000 0.809 107 L CB 1.542 43.657 42.059 0.093 0.000 1.280 107 L HN 0.570 nan 8.230 nan 0.000 0.447 108 I N 0.875 121.501 120.570 0.094 0.000 2.437 108 I HA 0.225 4.395 4.170 0.001 0.000 0.279 108 I C -0.248 175.969 176.117 0.167 0.000 1.028 108 I CA -0.408 60.937 61.300 0.076 0.000 1.142 108 I CB 1.062 39.064 38.000 0.003 0.000 1.266 108 I HN 0.526 nan 8.210 nan 0.000 0.461 109 C N 3.847 123.240 119.300 0.155 0.000 2.745 109 C HA 0.223 4.683 4.460 0.001 0.000 0.387 109 C C 2.251 177.360 174.990 0.199 0.000 1.312 109 C CA -0.086 59.062 59.018 0.217 0.000 2.204 109 C CB 0.650 28.456 27.740 0.109 0.000 2.686 109 C HN 0.910 nan 8.230 nan 0.000 0.705 110 A N 1.470 124.456 122.820 0.276 0.000 2.024 110 A HA -0.127 4.194 4.320 0.001 0.000 0.220 110 A C 2.068 179.697 177.584 0.076 0.000 1.164 110 A CA 2.164 54.307 52.037 0.177 0.000 0.643 110 A CB -0.745 18.393 19.000 0.230 0.000 0.806 110 A HN 1.095 nan 8.150 nan 0.000 0.451 111 S N -1.734 114.009 115.700 0.072 0.000 2.720 111 S HA 0.365 4.836 4.470 0.001 0.000 0.222 111 S C 1.469 176.083 174.600 0.024 0.000 0.958 111 S CA 0.948 59.171 58.200 0.039 0.000 0.943 111 S CB -0.569 62.651 63.200 0.034 0.000 0.779 111 S HN 1.848 nan 8.310 nan 0.000 0.526 112 G N 1.134 109.947 108.800 0.023 0.000 2.284 112 G HA2 -0.288 3.673 3.960 0.001 0.000 0.261 112 G HA3 -0.288 3.673 3.960 0.001 0.000 0.261 112 G C 0.135 175.043 174.900 0.013 0.000 0.997 112 G CA 0.306 45.410 45.100 0.006 0.000 0.621 112 G HN 0.498 nan 8.290 nan 0.000 0.534 113 K N 1.396 121.810 120.400 0.023 0.000 2.412 113 K HA 0.542 4.862 4.320 0.001 0.000 0.281 113 K C 0.681 177.298 176.600 0.028 0.000 1.027 113 K CA 0.610 56.910 56.287 0.022 0.000 0.989 113 K CB 0.988 33.501 32.500 0.021 0.000 0.935 113 K HN 0.698 nan 8.250 nan 0.000 0.475 114 A N 3.522 126.355 122.820 0.021 0.000 2.366 114 A HA 0.301 4.622 4.320 0.001 0.000 0.272 114 A C -0.052 177.547 177.584 0.026 0.000 1.135 114 A CA -0.281 51.771 52.037 0.025 0.000 0.804 114 A CB 0.261 19.272 19.000 0.018 0.000 1.064 114 A HN 0.532 nan 8.150 nan 0.000 0.499 115 K N 1.954 122.374 120.400 0.034 0.000 2.426 115 K HA 0.343 4.663 4.320 0.001 0.000 0.254 115 K C -1.496 175.124 176.600 0.034 0.000 0.936 115 K CA -0.371 55.932 56.287 0.027 0.000 0.801 115 K CB 1.247 33.761 32.500 0.024 0.000 1.139 115 K HN 0.672 nan 8.250 nan 0.000 0.424 116 D N 3.806 124.223 120.400 0.029 0.000 2.313 116 D HA 0.215 4.855 4.640 0.001 0.000 0.239 116 D C -0.320 176.003 176.300 0.039 0.000 1.142 116 D CA -0.063 53.961 54.000 0.039 0.000 0.847 116 D CB 1.192 42.013 40.800 0.035 0.000 1.082 116 D HN 0.365 nan 8.370 nan 0.000 0.480 117 V N 0.160 120.108 119.914 0.058 0.000 3.158 117 V HA 0.597 4.718 4.120 0.001 0.000 0.311 117 V C -0.551 175.606 176.094 0.104 0.000 1.181 117 V CA -1.078 61.262 62.300 0.066 0.000 1.054 117 V CB 2.373 34.228 31.823 0.053 0.000 1.085 117 V HN 0.167 nan 8.190 nan 0.000 0.446 118 E N 1.187 121.469 120.200 0.137 0.000 2.109 118 E HA 0.617 4.967 4.350 0.001 0.000 0.278 118 E C -1.149 175.543 176.600 0.154 0.000 0.954 118 E CA -0.342 56.149 56.400 0.152 0.000 0.779 118 E CB 1.436 31.239 29.700 0.172 0.000 1.093 118 E HN 0.821 nan 8.360 nan 0.000 0.401 119 L N 3.923 125.250 121.223 0.172 0.000 2.329 119 L HA 0.655 4.995 4.340 0.001 0.000 0.279 119 L C -0.917 176.080 176.870 0.213 0.000 1.014 119 L CA -0.231 54.714 54.840 0.175 0.000 0.814 119 L CB 1.619 43.799 42.059 0.203 0.000 1.257 119 L HN 0.541 nan 8.230 nan 0.000 0.424 120 S N 5.049 120.796 115.700 0.079 0.000 2.542 120 S HA 0.811 5.281 4.470 0.001 0.000 0.293 120 S C -0.679 173.808 174.600 -0.188 0.000 1.089 120 S CA -0.732 57.461 58.200 -0.012 0.000 0.961 120 S CB 1.310 64.524 63.200 0.023 0.000 1.062 120 S HN 0.560 nan 8.310 nan 0.000 0.483 121 I N 2.092 122.423 120.570 -0.398 0.000 2.498 121 I HA 0.432 4.602 4.170 0.001 0.000 0.290 121 I C -0.557 175.488 176.117 -0.121 0.000 1.032 121 I CA -0.496 60.626 61.300 -0.297 0.000 1.073 121 I CB 2.381 40.140 38.000 -0.402 0.000 1.251 121 I HN 0.644 nan 8.210 nan 0.000 0.426 122 S N 4.791 120.479 115.700 -0.022 0.000 2.502 122 S HA 0.418 4.888 4.470 0.001 0.000 0.304 122 S C -1.046 173.595 174.600 0.068 0.000 1.097 122 S CA -0.480 57.734 58.200 0.024 0.000 1.045 122 S CB 1.375 64.562 63.200 -0.022 0.000 1.019 122 S HN 0.431 nan 8.310 nan 0.000 0.481 123 Y N 3.272 123.509 120.300 -0.105 0.000 2.313 123 Y HA 0.599 5.149 4.550 0.000 0.000 0.332 123 Y C -1.156 174.555 175.900 -0.315 0.000 1.071 123 Y CA -1.248 56.634 58.100 -0.363 0.000 1.169 123 Y CB 0.326 38.621 38.460 -0.275 0.000 1.192 123 Y HN 0.468 nan 8.280 nan 0.000 0.487 124 I N 9.499 129.513 120.570 -0.926 0.000 2.405 124 I HA 0.328 4.499 4.170 0.001 0.000 0.280 124 I C -2.249 173.270 176.117 -0.997 0.000 1.027 124 I CA -2.669 58.172 61.300 -0.765 0.000 1.161 124 I CB 1.087 38.849 38.000 -0.398 0.000 1.300 124 I HN 0.496 nan 8.210 nan 0.000 0.463 125 P HA 0.498 nan 4.420 nan 0.000 0.275 125 P C -0.066 177.008 177.300 -0.377 0.000 1.227 125 P CA 0.043 62.745 63.100 -0.663 0.000 0.781 125 P CB 2.020 33.453 31.700 -0.445 0.000 0.906 126 G N 1.023 109.664 108.800 -0.264 0.000 2.529 126 G HA2 0.085 4.045 3.960 0.001 0.000 0.238 126 G HA3 0.085 4.045 3.960 0.001 0.000 0.238 126 G C 0.330 175.099 174.900 -0.217 0.000 1.207 126 G CA -0.290 44.635 45.100 -0.293 0.000 0.928 126 G HN 0.503 nan 8.290 nan 0.000 0.495 127 H N 0.952 120.000 119.070 -0.038 0.000 2.529 127 H HA 0.131 4.688 4.556 0.001 0.000 0.277 127 H C 0.552 175.882 175.328 0.004 0.000 0.999 127 H CA 1.576 57.616 56.048 -0.013 0.000 1.256 127 H CB 0.411 30.166 29.762 -0.012 0.000 1.402 127 H HN 0.656 nan 8.280 nan 0.000 0.566 128 E N 0.343 120.594 120.200 0.085 0.000 2.335 128 E HA 0.343 4.693 4.350 0.001 0.000 0.280 128 E C -2.927 173.696 176.600 0.038 0.000 0.918 128 E CA -1.986 54.461 56.400 0.080 0.000 0.765 128 E CB 2.628 32.382 29.700 0.090 0.000 1.218 128 E HN -0.140 nan 8.360 nan 0.000 0.425 137 D N 4.875 125.104 120.400 -0.285 0.000 2.417 137 D HA 0.110 4.750 4.640 0.001 0.000 0.250 137 D C 0.068 176.242 176.300 -0.211 0.000 1.166 137 D CA 0.273 54.161 54.000 -0.188 0.000 0.881 137 D CB 0.837 41.542 40.800 -0.159 0.000 1.164 137 D HN 0.492 nan 8.370 nan 0.000 0.467 138 L N 0.000 121.188 121.223 -0.058 0.000 2.949 138 L HA 0.000 4.340 4.340 0.001 0.000 0.249 138 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 138 L CB 0.000 42.087 42.059 0.046 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502