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 2pqa_1_B DATA FIRST_RESID 3 DATA SEQUENCE DMMDLPRSRI NAGMLAQFID KPVCFVGRLE KIHPTGKMFI LSDGEGKNGT DATA SEQUENCE IELMEPLDEE ISGIVEVVGR VTAKATILCT SYVQFKEDSH PFDLGLYNEA DATA SEQUENCE VKIIHDFPQF YPLG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.314 176.300 0.024 0.000 2.045 3 D CA 0.000 54.012 54.000 0.020 0.000 0.868 3 D CB 0.000 40.810 40.800 0.017 0.000 0.688 4 M N -1.459 118.159 119.600 0.030 0.000 2.685 4 M HA 0.430 4.911 4.480 0.002 0.000 0.355 4 M C 0.597 176.920 176.300 0.039 0.000 1.197 4 M CA -0.373 54.948 55.300 0.036 0.000 0.947 4 M CB 0.657 33.282 32.600 0.042 0.000 1.346 4 M HN -0.266 nan 8.290 nan 0.000 0.516 5 M N 0.616 120.236 119.600 0.032 0.000 2.595 5 M HA 0.069 4.550 4.480 0.002 0.000 0.248 5 M C -0.172 176.145 176.300 0.029 0.000 1.119 5 M CA 0.894 56.213 55.300 0.032 0.000 1.079 5 M CB -0.175 32.439 32.600 0.024 0.000 1.472 5 M HN 0.367 nan 8.290 nan 0.000 0.501 6 D N 0.542 120.958 120.400 0.028 0.000 2.501 6 D HA 0.341 4.982 4.640 0.002 0.000 0.226 6 D C 0.087 176.405 176.300 0.029 0.000 1.198 6 D CA 0.165 54.180 54.000 0.025 0.000 0.830 6 D CB 0.868 41.680 40.800 0.019 0.000 1.014 6 D HN 0.249 nan 8.370 nan 0.000 0.496 7 L N 0.634 121.879 121.223 0.037 0.000 2.322 7 L HA 0.471 4.812 4.340 0.002 0.000 0.269 7 L C -2.236 174.666 176.870 0.052 0.000 1.012 7 L CA -2.132 52.734 54.840 0.043 0.000 0.815 7 L CB 1.493 43.582 42.059 0.049 0.000 1.295 7 L HN -0.317 nan 8.230 nan 0.000 0.438 8 P HA 0.226 nan 4.420 nan 0.000 0.268 8 P C -1.239 176.118 177.300 0.095 0.000 1.204 8 P CA -0.196 62.947 63.100 0.072 0.000 0.768 8 P CB 0.463 32.205 31.700 0.071 0.000 0.842 9 R N 1.612 122.176 120.500 0.106 0.000 2.435 9 R HA 0.370 4.711 4.340 0.002 0.000 0.308 9 R C -0.356 176.021 176.300 0.128 0.000 0.975 9 R CA -0.361 55.809 56.100 0.116 0.000 0.867 9 R CB 1.103 31.466 30.300 0.104 0.000 1.171 9 R HN 0.395 nan 8.270 nan 0.000 0.470 10 S N 2.373 118.151 115.700 0.130 0.000 2.560 10 S HA 0.150 4.621 4.470 0.002 0.000 0.284 10 S C 0.203 174.827 174.600 0.041 0.000 1.327 10 S CA -0.165 58.096 58.200 0.103 0.000 1.055 10 S CB 0.535 63.776 63.200 0.069 0.000 0.868 10 S HN 0.374 nan 8.310 nan 0.000 0.506 11 R N 2.154 122.700 120.500 0.076 0.000 2.221 11 R HA 0.509 4.850 4.340 0.002 0.000 0.327 11 R C -0.004 176.335 176.300 0.065 0.000 1.033 11 R CA -0.198 55.946 56.100 0.073 0.000 0.887 11 R CB 0.230 30.576 30.300 0.077 0.000 1.057 11 R HN 0.648 nan 8.270 nan 0.000 0.455 12 I N -0.242 120.294 120.570 -0.057 0.000 2.969 12 I HA 0.531 4.702 4.170 0.002 0.000 0.307 12 I C -0.766 175.243 176.117 -0.179 0.000 1.149 12 I CA -1.384 59.799 61.300 -0.195 0.000 1.008 12 I CB 2.310 40.074 38.000 -0.394 0.000 1.232 12 I HN 0.421 nan 8.210 nan 0.000 0.435 13 N N 3.066 121.664 118.700 -0.170 0.000 2.530 13 N HA 0.546 5.287 4.740 0.002 0.000 0.283 13 N C 0.731 176.288 175.510 0.079 0.000 1.238 13 N CA -0.271 52.690 53.050 -0.148 0.000 0.971 13 N CB 0.788 39.209 38.487 -0.111 0.000 1.195 13 N HN 0.815 nan 8.380 nan 0.000 0.583 14 A N -0.668 122.283 122.820 0.219 0.000 1.940 14 A HA 0.021 4.342 4.320 0.002 0.000 0.219 14 A C 1.890 179.550 177.584 0.127 0.000 1.176 14 A CA 1.787 53.996 52.037 0.287 0.000 0.631 14 A CB -1.647 17.508 19.000 0.259 0.000 0.814 14 A HN 0.806 nan 8.150 nan 0.000 0.446 15 G N -0.301 108.542 108.800 0.071 0.000 2.679 15 G HA2 0.057 4.018 3.960 0.002 0.000 0.212 15 G HA3 0.057 4.018 3.960 0.002 0.000 0.212 15 G C 1.254 176.179 174.900 0.041 0.000 1.137 15 G CA 0.844 45.970 45.100 0.043 0.000 0.787 15 G HN 0.684 nan 8.290 nan 0.000 0.534 16 M N -0.821 118.803 119.600 0.040 0.000 2.356 16 M HA 0.455 4.936 4.480 0.002 0.000 0.262 16 M C 1.641 178.050 176.300 0.183 0.000 1.097 16 M CA -0.005 55.347 55.300 0.086 0.000 0.991 16 M CB 0.073 32.672 32.600 -0.000 0.000 1.450 16 M HN -0.062 nan 8.290 nan 0.000 0.495 17 L N 1.522 122.819 121.223 0.123 0.000 2.013 17 L HA -0.174 4.167 4.340 0.002 0.000 0.212 17 L C 3.068 180.016 176.870 0.129 0.000 1.073 17 L CA 1.784 56.699 54.840 0.125 0.000 0.753 17 L CB -0.760 41.340 42.059 0.068 0.000 0.890 17 L HN 0.536 nan 8.230 nan 0.000 0.432 18 A N -0.388 122.484 122.820 0.087 0.000 1.883 18 A HA -0.285 4.036 4.320 0.002 0.000 0.217 18 A C 2.113 179.730 177.584 0.055 0.000 1.186 18 A CA 1.895 53.965 52.037 0.055 0.000 0.624 18 A CB -0.554 18.464 19.000 0.031 0.000 0.822 18 A HN 0.449 nan 8.150 nan 0.000 0.444 19 Q N -1.665 118.181 119.800 0.077 0.000 2.436 19 Q HA 0.081 4.422 4.340 0.002 0.000 0.209 19 Q C 0.368 176.273 176.000 -0.158 0.000 0.965 19 Q CA 0.792 56.583 55.803 -0.021 0.000 0.910 19 Q CB -0.237 28.489 28.738 -0.021 0.000 0.980 19 Q HN 0.705 nan 8.270 nan 0.000 0.491 20 F N -0.616 119.328 119.950 -0.009 0.000 2.735 20 F HA 0.320 4.847 4.527 0.001 0.000 0.304 20 F C 0.073 175.878 175.800 0.009 0.000 1.119 20 F CA -0.949 57.055 58.000 0.006 0.000 1.280 20 F CB 0.325 39.336 39.000 0.017 0.000 0.994 20 F HN -0.104 nan 8.300 nan 0.000 0.520 21 I N 1.344 121.972 120.570 0.095 0.000 2.906 21 I HA -0.207 3.964 4.170 0.002 0.000 0.301 21 I C 1.139 177.284 176.117 0.047 0.000 1.221 21 I CA 1.111 62.445 61.300 0.057 0.000 1.435 21 I CB 0.122 38.134 38.000 0.020 0.000 1.345 21 I HN 0.321 nan 8.210 nan 0.000 0.558 22 D N 2.810 123.241 120.400 0.051 0.000 2.792 22 D HA -0.193 4.447 4.640 0.002 0.000 0.192 22 D C 0.083 176.423 176.300 0.066 0.000 1.007 22 D CA 1.375 55.401 54.000 0.043 0.000 1.020 22 D CB -0.354 40.459 40.800 0.022 0.000 1.089 22 D HN 0.528 nan 8.370 nan 0.000 0.438 23 K N 0.583 121.051 120.400 0.112 0.000 2.144 23 K HA 0.455 4.776 4.320 0.002 0.000 0.270 23 K C -2.509 174.180 176.600 0.148 0.000 1.005 23 K CA -1.529 54.851 56.287 0.155 0.000 0.932 23 K CB 0.872 33.534 32.500 0.271 0.000 1.021 23 K HN 0.052 nan 8.250 nan 0.000 0.462 24 P HA 0.028 nan 4.420 nan 0.000 0.276 24 P C -0.864 176.510 177.300 0.123 0.000 1.230 24 P CA -0.349 62.816 63.100 0.108 0.000 0.776 24 P CB 0.776 32.532 31.700 0.093 0.000 0.888 25 V N 0.451 120.424 119.914 0.099 0.000 3.130 25 V HA 0.672 4.793 4.120 0.002 0.000 0.310 25 V C -1.076 175.078 176.094 0.101 0.000 1.158 25 V CA -1.044 61.305 62.300 0.082 0.000 1.029 25 V CB 1.990 33.847 31.823 0.056 0.000 1.057 25 V HN 0.705 nan 8.190 nan 0.000 0.436 26 C N 3.588 122.953 119.300 0.108 0.000 2.322 26 C HA 0.796 5.257 4.460 0.002 0.000 0.324 26 C C -0.768 174.325 174.990 0.173 0.000 1.249 26 C CA -0.598 58.504 59.018 0.140 0.000 1.453 26 C CB -0.281 27.541 27.740 0.137 0.000 2.145 26 C HN 0.968 nan 8.230 nan 0.000 0.466 27 F N 6.429 126.395 119.950 0.026 0.000 2.449 27 F HA 0.705 5.233 4.527 0.002 0.000 0.342 27 F C -0.691 175.094 175.800 -0.024 0.000 1.127 27 F CA -0.508 57.502 58.000 0.016 0.000 0.975 27 F CB 1.437 40.432 39.000 -0.009 0.000 1.146 27 F HN 0.416 nan 8.300 nan 0.000 0.444 28 V N 6.065 125.779 119.914 -0.334 0.000 2.398 28 V HA 0.883 5.004 4.120 0.002 0.000 0.286 28 V C 0.193 176.041 176.094 -0.411 0.000 1.026 28 V CA -0.154 61.915 62.300 -0.384 0.000 0.868 28 V CB 0.732 32.124 31.823 -0.718 0.000 0.982 28 V HN 1.010 nan 8.190 nan 0.000 0.443 29 G N 3.886 112.627 108.800 -0.100 0.000 2.606 29 G HA2 0.575 4.536 3.960 0.002 0.000 0.300 29 G HA3 0.575 4.536 3.960 0.002 0.000 0.300 29 G C -1.560 173.362 174.900 0.037 0.000 1.360 29 G CA -0.997 44.127 45.100 0.041 0.000 0.783 29 G HN 0.619 nan 8.290 nan 0.000 0.484 30 R N -0.099 120.444 120.500 0.072 0.000 2.312 30 R HA 0.506 4.847 4.340 0.002 0.000 0.311 30 R C -0.517 175.819 176.300 0.059 0.000 1.004 30 R CA -0.711 55.413 56.100 0.041 0.000 0.902 30 R CB 1.153 31.482 30.300 0.048 0.000 1.073 30 R HN 0.455 nan 8.270 nan 0.000 0.457 31 L N 4.771 126.002 121.223 0.014 0.000 2.530 31 L HA 0.065 4.406 4.340 0.002 0.000 0.273 31 L C 0.535 177.417 176.870 0.020 0.000 1.141 31 L CA 0.563 55.407 54.840 0.005 0.000 0.905 31 L CB 0.719 42.716 42.059 -0.103 0.000 1.202 31 L HN 0.759 nan 8.230 nan 0.000 0.473 32 E N 3.966 124.199 120.200 0.056 0.000 2.201 32 E HA 0.111 4.462 4.350 0.002 0.000 0.193 32 E C -0.090 176.531 176.600 0.036 0.000 0.957 32 E CA 0.464 56.891 56.400 0.045 0.000 0.858 32 E CB 0.338 30.070 29.700 0.055 0.000 0.816 32 E HN 0.608 nan 8.360 nan 0.000 0.475 33 K N -0.075 120.359 120.400 0.057 0.000 2.589 33 K HA 0.379 4.700 4.320 0.002 0.000 0.265 33 K C -1.813 174.847 176.600 0.099 0.000 0.935 33 K CA -0.294 56.025 56.287 0.053 0.000 0.850 33 K CB 1.266 33.794 32.500 0.046 0.000 1.372 33 K HN -0.155 nan 8.250 nan 0.000 0.420 34 I N 3.163 123.775 120.570 0.069 0.000 2.436 34 I HA 0.247 4.418 4.170 0.002 0.000 0.289 34 I C -0.005 176.173 176.117 0.101 0.000 1.010 34 I CA -1.039 60.326 61.300 0.109 0.000 1.098 34 I CB 1.584 39.598 38.000 0.024 0.000 1.266 34 I HN 0.615 nan 8.210 nan 0.000 0.434 35 H N 7.749 126.854 119.070 0.059 0.000 3.001 35 H HA 0.029 4.586 4.556 0.002 0.000 0.334 35 H C -1.715 173.627 175.328 0.024 0.000 1.034 35 H CA -0.507 55.560 56.048 0.031 0.000 1.420 35 H CB 1.452 31.229 29.762 0.026 0.000 1.405 35 H HN 0.359 nan 8.280 nan 0.000 0.593 36 P HA -0.158 nan 4.420 nan 0.000 0.219 36 P C 1.295 178.634 177.300 0.064 0.000 1.144 36 P CA 2.067 65.109 63.100 -0.097 0.000 0.806 36 P CB 0.067 31.649 31.700 -0.197 0.000 0.771 37 T N -5.846 108.874 114.554 0.277 0.000 3.067 37 T HA 0.209 4.560 4.350 0.002 0.000 0.261 37 T C 1.685 176.468 174.700 0.139 0.000 1.110 37 T CA 0.657 62.883 62.100 0.211 0.000 1.113 37 T CB -0.916 68.083 68.868 0.219 0.000 0.917 37 T HN 0.228 nan 8.240 nan 0.000 0.499 38 G N 1.603 110.496 108.800 0.156 0.000 2.162 38 G HA2 -0.299 3.662 3.960 0.002 0.000 0.260 38 G HA3 -0.299 3.662 3.960 0.002 0.000 0.260 38 G C 0.779 175.755 174.900 0.126 0.000 0.976 38 G CA 0.549 45.721 45.100 0.119 0.000 0.655 38 G HN 0.562 nan 8.290 nan 0.000 0.533 39 K N -1.011 119.446 120.400 0.095 0.000 2.361 39 K HA 0.356 4.677 4.320 0.002 0.000 0.194 39 K C 0.962 177.542 176.600 -0.033 0.000 1.032 39 K CA 1.132 57.431 56.287 0.020 0.000 1.048 39 K CB 0.214 32.688 32.500 -0.043 0.000 0.842 39 K HN 0.662 nan 8.250 nan 0.000 0.526 40 M N -0.757 118.837 119.600 -0.009 0.000 2.575 40 M HA 0.542 5.023 4.480 0.002 0.000 0.284 40 M C -1.393 174.968 176.300 0.101 0.000 1.253 40 M CA -1.042 54.209 55.300 -0.081 0.000 0.861 40 M CB 1.597 34.096 32.600 -0.169 0.000 1.733 40 M HN -0.063 nan 8.290 nan 0.000 0.462 41 F N -0.651 119.264 119.950 -0.059 0.000 2.741 41 F HA 0.890 5.418 4.527 0.002 0.000 0.313 41 F C -2.035 173.716 175.800 -0.083 0.000 1.153 41 F CA -1.409 56.557 58.000 -0.056 0.000 0.931 41 F CB 0.991 39.942 39.000 -0.083 0.000 1.335 41 F HN 0.658 nan 8.300 nan 0.000 0.460 42 I N 2.627 123.307 120.570 0.184 0.000 2.474 42 I HA 0.556 4.727 4.170 0.002 0.000 0.294 42 I C -0.982 175.224 176.117 0.149 0.000 1.005 42 I CA -0.855 60.475 61.300 0.050 0.000 1.113 42 I CB 1.999 40.018 38.000 0.031 0.000 1.289 42 I HN 0.478 nan 8.210 nan 0.000 0.436 43 L N 4.435 125.699 121.223 0.068 0.000 2.354 43 L HA 0.584 4.925 4.340 0.002 0.000 0.269 43 L C -0.239 176.752 176.870 0.203 0.000 1.005 43 L CA -0.609 54.335 54.840 0.173 0.000 0.819 43 L CB 2.241 44.467 42.059 0.278 0.000 1.311 43 L HN 0.635 nan 8.230 nan 0.000 0.423 44 S N -0.982 114.842 115.700 0.207 0.000 2.482 44 S HA 0.617 5.088 4.470 0.002 0.000 0.303 44 S C -0.886 173.824 174.600 0.182 0.000 1.091 44 S CA -0.950 57.364 58.200 0.189 0.000 1.057 44 S CB 2.039 65.305 63.200 0.110 0.000 1.031 44 S HN 0.628 nan 8.310 nan 0.000 0.485 45 D N 1.063 121.555 120.400 0.154 0.000 2.539 45 D HA 0.433 5.074 4.640 0.002 0.000 0.276 45 D C 1.329 177.656 176.300 0.046 0.000 1.206 45 D CA -0.532 53.482 54.000 0.023 0.000 1.081 45 D CB -0.368 40.376 40.800 -0.093 0.000 1.142 45 D HN 0.592 nan 8.370 nan 0.000 0.595 46 G N -1.627 107.198 108.800 0.043 0.000 2.776 46 G HA2 -0.057 3.904 3.960 0.002 0.000 0.209 46 G HA3 -0.057 3.904 3.960 0.002 0.000 0.209 46 G C 0.564 175.483 174.900 0.032 0.000 1.145 46 G CA 0.393 45.525 45.100 0.053 0.000 0.791 46 G HN 0.681 nan 8.290 nan 0.000 0.530 47 E N -1.199 119.018 120.200 0.028 0.000 2.734 47 E HA 0.365 4.716 4.350 0.002 0.000 0.211 47 E C 1.139 177.759 176.600 0.034 0.000 0.991 47 E CA -0.133 56.282 56.400 0.024 0.000 1.065 47 E CB -0.031 29.678 29.700 0.015 0.000 1.047 47 E HN 0.185 nan 8.360 nan 0.000 0.470 48 G N 2.029 110.856 108.800 0.045 0.000 2.198 48 G HA2 -0.288 3.673 3.960 0.002 0.000 0.260 48 G HA3 -0.288 3.673 3.960 0.002 0.000 0.260 48 G C -0.168 174.767 174.900 0.058 0.000 1.025 48 G CA 0.363 45.494 45.100 0.050 0.000 0.769 48 G HN 0.207 nan 8.290 nan 0.000 0.507 49 K N 0.171 120.616 120.400 0.074 0.000 2.138 49 K HA 0.383 4.703 4.320 0.002 0.000 0.263 49 K C -0.100 176.577 176.600 0.129 0.000 0.965 49 K CA -0.915 55.423 56.287 0.085 0.000 0.868 49 K CB 1.038 33.587 32.500 0.082 0.000 1.083 49 K HN 0.121 nan 8.250 nan 0.000 0.443 50 N N 0.442 119.198 118.700 0.093 0.000 2.509 50 N HA 0.415 5.156 4.740 0.002 0.000 0.287 50 N C -0.224 175.306 175.510 0.033 0.000 1.121 50 N CA -0.250 52.846 53.050 0.077 0.000 0.977 50 N CB 1.735 40.240 38.487 0.031 0.000 1.167 50 N HN 0.728 nan 8.380 nan 0.000 0.476 51 G N -0.341 108.410 108.800 -0.082 0.000 2.617 51 G HA2 0.445 4.406 3.960 0.002 0.000 0.306 51 G HA3 0.445 4.406 3.960 0.002 0.000 0.306 51 G C -0.864 173.815 174.900 -0.369 0.000 1.360 51 G CA -0.392 44.519 45.100 -0.314 0.000 0.983 51 G HN 0.328 nan 8.290 nan 0.000 0.496 52 T N 2.942 117.312 114.554 -0.307 0.000 2.845 52 T HA 0.521 4.872 4.350 0.002 0.000 0.288 52 T C 0.124 174.575 174.700 -0.415 0.000 0.980 52 T CA -0.187 61.733 62.100 -0.299 0.000 1.071 52 T CB 0.969 69.721 68.868 -0.193 0.000 0.941 52 T HN 0.250 nan 8.240 nan 0.000 0.487 53 I N 2.870 123.096 120.570 -0.574 0.000 2.509 53 I HA 0.469 4.640 4.170 0.002 0.000 0.293 53 I C 0.270 176.020 176.117 -0.612 0.000 1.020 53 I CA -0.788 60.088 61.300 -0.708 0.000 1.088 53 I CB 1.888 39.153 38.000 -1.225 0.000 1.267 53 I HN 0.654 nan 8.210 nan 0.000 0.430 54 E N 4.955 124.927 120.200 -0.379 0.000 2.312 54 E HA 0.729 5.080 4.350 0.002 0.000 0.267 54 E C -1.534 174.980 176.600 -0.142 0.000 0.894 54 E CA -0.896 55.362 56.400 -0.237 0.000 0.773 54 E CB 3.185 32.783 29.700 -0.169 0.000 1.241 54 E HN 0.237 nan 8.360 nan 0.000 0.432 55 L N 2.009 123.187 121.223 -0.075 0.000 2.408 55 L HA 0.282 4.623 4.340 0.002 0.000 0.268 55 L C 0.807 177.675 176.870 -0.003 0.000 0.986 55 L CA -0.462 54.377 54.840 -0.001 0.000 0.820 55 L CB 1.485 43.584 42.059 0.068 0.000 1.303 55 L HN 0.584 nan 8.230 nan 0.000 0.411 56 M N 0.146 119.752 119.600 0.010 0.000 2.254 56 M HA 0.100 4.581 4.480 0.002 0.000 0.265 56 M C 0.207 176.517 176.300 0.017 0.000 1.066 56 M CA 1.191 56.495 55.300 0.007 0.000 1.123 56 M CB -0.594 32.012 32.600 0.009 0.000 1.388 56 M HN 0.594 nan 8.290 nan 0.000 0.425 57 E N -0.804 119.417 120.200 0.036 0.000 2.336 57 E HA 0.378 4.729 4.350 0.002 0.000 0.267 57 E C -2.385 174.251 176.600 0.061 0.000 0.906 57 E CA -2.022 54.403 56.400 0.042 0.000 0.781 57 E CB 1.976 31.701 29.700 0.042 0.000 1.261 57 E HN -0.040 nan 8.360 nan 0.000 0.436 58 P HA 0.074 nan 4.420 nan 0.000 0.275 58 P C -0.548 176.802 177.300 0.084 0.000 1.228 58 P CA -0.262 62.880 63.100 0.069 0.000 0.786 58 P CB 0.448 32.181 31.700 0.055 0.000 0.927 59 L N 2.268 123.545 121.223 0.090 0.000 2.573 59 L HA -0.091 4.250 4.340 0.002 0.000 0.290 59 L C 1.421 178.335 176.870 0.074 0.000 1.247 59 L CA 0.663 55.556 54.840 0.089 0.000 0.876 59 L CB 0.014 42.082 42.059 0.016 0.000 1.123 59 L HN 0.413 nan 8.230 nan 0.000 0.505 60 D N 1.150 121.608 120.400 0.095 0.000 2.289 60 D HA -0.010 4.631 4.640 0.002 0.000 0.207 60 D C 0.295 176.623 176.300 0.047 0.000 0.966 60 D CA 0.812 54.851 54.000 0.066 0.000 0.868 60 D CB 0.387 41.227 40.800 0.067 0.000 0.943 60 D HN 0.709 nan 8.370 nan 0.000 0.514 61 E N -0.535 119.693 120.200 0.046 0.000 2.437 61 E HA 0.291 4.642 4.350 0.002 0.000 0.280 61 E C -0.815 175.780 176.600 -0.009 0.000 1.044 61 E CA -0.927 55.488 56.400 0.026 0.000 0.826 61 E CB 1.239 30.966 29.700 0.044 0.000 1.358 61 E HN -0.306 nan 8.360 nan 0.000 0.459 62 E N 1.107 121.296 120.200 -0.019 0.000 2.413 62 E HA 0.197 4.548 4.350 0.002 0.000 0.263 62 E C 0.031 176.585 176.600 -0.077 0.000 1.015 62 E CA 0.302 56.673 56.400 -0.048 0.000 0.916 62 E CB 0.571 30.251 29.700 -0.033 0.000 0.947 62 E HN 0.452 nan 8.360 nan 0.000 0.440 63 I N -1.562 118.920 120.570 -0.147 0.000 2.730 63 I HA 0.626 4.797 4.170 0.002 0.000 0.298 63 I C -0.278 175.734 176.117 -0.176 0.000 1.089 63 I CA -0.721 60.460 61.300 -0.199 0.000 1.041 63 I CB 2.317 40.062 38.000 -0.423 0.000 1.235 63 I HN 0.460 nan 8.210 nan 0.000 0.423 64 S N 2.286 117.907 115.700 -0.131 0.000 2.661 64 S HA 0.904 5.375 4.470 0.002 0.000 0.268 64 S C 0.099 174.659 174.600 -0.066 0.000 1.162 64 S CA -0.332 57.812 58.200 -0.093 0.000 0.817 64 S CB 0.720 63.886 63.200 -0.056 0.000 1.141 64 S HN 2.246 nan 8.310 nan 0.000 0.477 65 G N 0.712 109.489 108.800 -0.038 0.000 2.574 65 G HA2 -0.168 3.793 3.960 0.002 0.000 0.282 65 G HA3 -0.168 3.793 3.960 0.002 0.000 0.282 65 G C -0.377 174.495 174.900 -0.047 0.000 1.257 65 G CA 0.027 45.117 45.100 -0.016 0.000 0.956 65 G HN 1.234 nan 8.290 nan 0.000 0.560 66 I N 1.093 121.628 120.570 -0.059 0.000 2.471 66 I HA 0.419 4.590 4.170 0.002 0.000 0.286 66 I C 0.726 176.675 176.117 -0.281 0.000 1.079 66 I CA -0.046 61.136 61.300 -0.195 0.000 1.398 66 I CB 0.379 38.203 38.000 -0.293 0.000 1.403 66 I HN 0.375 nan 8.210 nan 0.000 0.530 67 V N 6.051 125.785 119.914 -0.299 0.000 2.588 67 V HA 0.351 4.472 4.120 0.002 0.000 0.304 67 V C 0.002 175.934 176.094 -0.269 0.000 1.042 67 V CA -0.826 61.345 62.300 -0.216 0.000 0.877 67 V CB 2.303 34.052 31.823 -0.124 0.000 0.996 67 V HN 0.736 nan 8.190 nan 0.000 0.425 68 E N 3.334 123.397 120.200 -0.228 0.000 2.092 68 E HA 0.591 4.942 4.350 0.002 0.000 0.271 68 E C -1.600 175.067 176.600 0.111 0.000 0.919 68 E CA -0.361 55.951 56.400 -0.148 0.000 0.760 68 E CB 1.820 31.419 29.700 -0.169 0.000 1.106 68 E HN 0.498 nan 8.360 nan 0.000 0.408 69 V N 5.008 125.023 119.914 0.169 0.000 2.435 69 V HA 0.320 4.441 4.120 0.002 0.000 0.290 69 V C -0.236 175.963 176.094 0.175 0.000 1.030 69 V CA -0.728 61.704 62.300 0.220 0.000 0.881 69 V CB 1.821 33.762 31.823 0.196 0.000 0.983 69 V HN 0.506 nan 8.190 nan 0.000 0.445 70 V N 4.073 124.081 119.914 0.156 0.000 2.435 70 V HA 0.998 5.119 4.120 0.002 0.000 0.290 70 V C 0.549 176.699 176.094 0.094 0.000 1.030 70 V CA 0.362 62.732 62.300 0.118 0.000 0.881 70 V CB 1.242 33.125 31.823 0.101 0.000 0.983 70 V HN 1.120 nan 8.190 nan 0.000 0.445 71 G N 3.902 112.746 108.800 0.074 0.000 2.428 71 G HA2 0.474 4.435 3.960 0.002 0.000 0.304 71 G HA3 0.474 4.435 3.960 0.002 0.000 0.304 71 G C -1.669 173.257 174.900 0.045 0.000 1.303 71 G CA -0.950 44.179 45.100 0.048 0.000 0.825 71 G HN 0.610 nan 8.290 nan 0.000 0.484 72 R N -0.020 120.498 120.500 0.029 0.000 2.346 72 R HA 0.561 4.902 4.340 0.002 0.000 0.311 72 R C 0.408 176.720 176.300 0.020 0.000 0.983 72 R CA -0.523 55.599 56.100 0.036 0.000 0.880 72 R CB 1.364 31.682 30.300 0.031 0.000 1.100 72 R HN 0.753 nan 8.270 nan 0.000 0.453 73 V N 1.782 121.721 119.914 0.043 0.000 2.529 73 V HA 0.181 4.302 4.120 0.002 0.000 0.292 73 V C 0.365 176.468 176.094 0.016 0.000 1.028 73 V CA -0.312 62.006 62.300 0.030 0.000 1.074 73 V CB 0.977 32.847 31.823 0.078 0.000 0.958 73 V HN 0.677 nan 8.190 nan 0.000 0.481 74 T N 4.397 118.944 114.554 -0.011 0.000 2.849 74 T HA 0.507 4.858 4.350 0.002 0.000 0.284 74 T C 1.509 176.203 174.700 -0.010 0.000 1.004 74 T CA 0.306 62.396 62.100 -0.018 0.000 1.021 74 T CB 1.516 70.360 68.868 -0.040 0.000 1.013 74 T HN 1.152 nan 8.240 nan 0.000 0.527 75 A N 1.855 124.668 122.820 -0.012 0.000 1.986 75 A HA -0.078 4.243 4.320 0.002 0.000 0.220 75 A C 1.843 179.419 177.584 -0.012 0.000 1.171 75 A CA 1.379 53.410 52.037 -0.009 0.000 0.640 75 A CB -0.203 18.791 19.000 -0.011 0.000 0.811 75 A HN 0.573 nan 8.150 nan 0.000 0.451 76 K N -1.028 119.360 120.400 -0.021 0.000 2.469 76 K HA 0.418 4.739 4.320 0.002 0.000 0.201 76 K C 0.650 177.233 176.600 -0.028 0.000 1.028 76 K CA 0.551 56.823 56.287 -0.025 0.000 1.170 76 K CB -0.538 31.942 32.500 -0.033 0.000 0.874 76 K HN 0.892 nan 8.250 nan 0.000 0.507 77 A N 0.438 123.246 122.820 -0.020 0.000 2.925 77 A HA -0.167 4.154 4.320 0.002 0.000 0.265 77 A C 0.368 177.920 177.584 -0.053 0.000 1.419 77 A CA 1.284 53.310 52.037 -0.018 0.000 0.807 77 A CB -2.232 16.764 19.000 -0.007 0.000 1.043 77 A HN 0.267 nan 8.150 nan 0.000 0.600 78 T N -0.558 113.954 114.554 -0.071 0.000 2.952 78 T HA 0.708 5.059 4.350 0.002 0.000 0.286 78 T C 0.251 174.876 174.700 -0.125 0.000 1.024 78 T CA -0.180 61.847 62.100 -0.120 0.000 1.029 78 T CB 0.997 69.797 68.868 -0.113 0.000 1.094 78 T HN 0.459 nan 8.240 nan 0.000 0.515 79 I N 2.381 122.839 120.570 -0.188 0.000 2.378 79 I HA 0.351 4.522 4.170 0.002 0.000 0.291 79 I C -0.717 175.311 176.117 -0.149 0.000 0.992 79 I CA -0.855 60.352 61.300 -0.155 0.000 1.154 79 I CB 1.541 39.431 38.000 -0.183 0.000 1.315 79 I HN 0.278 nan 8.210 nan 0.000 0.448 80 L N 7.517 128.689 121.223 -0.086 0.000 2.283 80 L HA 0.264 4.605 4.340 0.002 0.000 0.287 80 L C -0.058 176.790 176.870 -0.038 0.000 1.073 80 L CA 0.077 54.878 54.840 -0.066 0.000 0.822 80 L CB 0.615 42.653 42.059 -0.036 0.000 1.186 80 L HN 0.738 nan 8.230 nan 0.000 0.436 81 C N 3.974 123.251 119.300 -0.038 0.000 2.629 81 C HA 0.194 4.655 4.460 0.002 0.000 0.410 81 C C 1.813 176.842 174.990 0.065 0.000 1.339 81 C CA 0.328 59.364 59.018 0.030 0.000 1.810 81 C CB -0.108 27.676 27.740 0.073 0.000 2.549 81 C HN 1.014 nan 8.230 nan 0.000 0.589 82 T N 2.271 116.870 114.554 0.075 0.000 3.023 82 T HA 0.219 4.570 4.350 0.002 0.000 0.249 82 T C 0.325 175.072 174.700 0.078 0.000 1.050 82 T CA 1.038 63.178 62.100 0.066 0.000 1.088 82 T CB -0.100 68.798 68.868 0.050 0.000 0.946 82 T HN 0.889 nan 8.240 nan 0.000 0.480 83 S N -0.218 115.551 115.700 0.114 0.000 2.580 83 S HA 0.555 5.026 4.470 0.002 0.000 0.281 83 S C -2.051 172.656 174.600 0.180 0.000 1.129 83 S CA -0.908 57.339 58.200 0.078 0.000 0.862 83 S CB 0.847 64.066 63.200 0.032 0.000 1.090 83 S HN 0.426 nan 8.310 nan 0.000 0.451 84 Y N 0.523 120.865 120.300 0.070 0.000 2.588 84 Y HA 0.888 5.439 4.550 0.002 0.000 0.343 84 Y C -1.629 174.303 175.900 0.053 0.000 1.065 84 Y CA -1.201 56.942 58.100 0.072 0.000 1.038 84 Y CB 1.076 39.597 38.460 0.100 0.000 1.297 84 Y HN 0.451 nan 8.280 nan 0.000 0.467 85 V N 2.674 122.719 119.914 0.218 0.000 2.638 85 V HA 0.309 4.430 4.120 0.002 0.000 0.306 85 V C -0.757 175.483 176.094 0.244 0.000 1.052 85 V CA -0.841 61.559 62.300 0.166 0.000 0.885 85 V CB 1.851 33.760 31.823 0.144 0.000 0.999 85 V HN 0.855 nan 8.190 nan 0.000 0.424 86 Q N 3.257 123.193 119.800 0.226 0.000 2.288 86 Q HA 0.369 4.710 4.340 0.002 0.000 0.258 86 Q C -0.950 175.193 176.000 0.239 0.000 0.957 86 Q CA -0.336 55.563 55.803 0.161 0.000 0.919 86 Q CB 0.912 29.720 28.738 0.116 0.000 1.185 86 Q HN 0.531 nan 8.270 nan 0.000 0.408 87 F N 2.614 122.508 119.950 -0.093 0.000 2.471 87 F HA 0.125 4.653 4.527 0.001 0.000 0.353 87 F C 0.952 176.709 175.800 -0.073 0.000 1.113 87 F CA -0.165 57.753 58.000 -0.137 0.000 1.262 87 F CB 0.381 39.205 39.000 -0.294 0.000 1.146 87 F HN 0.178 nan 8.300 nan 0.000 0.578 88 K N 2.214 122.661 120.400 0.079 0.000 2.118 88 K HA 0.259 4.580 4.320 0.002 0.000 0.264 88 K C -0.308 176.336 176.600 0.073 0.000 1.000 88 K CA -0.285 56.035 56.287 0.056 0.000 0.929 88 K CB 1.005 33.517 32.500 0.020 0.000 1.021 88 K HN 0.636 nan 8.250 nan 0.000 0.463 89 E N 1.429 121.676 120.200 0.077 0.000 4.170 89 E HA 0.068 4.419 4.350 0.002 0.000 0.215 89 E C -0.544 176.092 176.600 0.061 0.000 1.119 89 E CA -0.072 56.386 56.400 0.097 0.000 1.396 89 E CB 0.591 30.366 29.700 0.125 0.000 1.182 89 E HN 0.384 nan 8.360 nan 0.000 0.438 90 D N 0.420 120.846 120.400 0.043 0.000 2.097 90 D HA -0.134 4.507 4.640 0.002 0.000 0.197 90 D C 1.908 178.211 176.300 0.004 0.000 0.984 90 D CA 1.560 55.572 54.000 0.020 0.000 0.826 90 D CB 0.138 40.947 40.800 0.016 0.000 0.973 90 D HN 0.225 nan 8.370 nan 0.000 0.460 91 S N -0.228 115.488 115.700 0.026 0.000 2.310 91 S HA -0.032 4.439 4.470 0.002 0.000 0.201 91 S C 0.595 175.130 174.600 -0.109 0.000 1.032 91 S CA 0.427 58.623 58.200 -0.007 0.000 0.993 91 S CB -0.589 62.691 63.200 0.133 0.000 0.970 91 S HN 0.187 nan 8.310 nan 0.000 0.446 92 H N 2.663 121.757 119.070 0.041 0.000 2.472 92 H HA 0.566 5.123 4.556 0.002 0.000 0.338 92 H C -2.626 172.749 175.328 0.078 0.000 1.133 92 H CA -1.808 54.268 56.048 0.047 0.000 1.216 92 H CB 0.633 30.417 29.762 0.036 0.000 1.497 92 H HN 0.321 nan 8.280 nan 0.000 0.500 93 P HA -0.053 nan 4.420 nan 0.000 0.268 93 P C -0.391 177.037 177.300 0.213 0.000 1.204 93 P CA -0.129 63.072 63.100 0.169 0.000 0.768 93 P CB 0.488 32.255 31.700 0.111 0.000 0.842 94 F N 2.999 123.011 119.950 0.104 0.000 2.541 94 F HA 0.019 4.547 4.527 0.001 0.000 0.378 94 F C 0.878 176.732 175.800 0.091 0.000 1.068 94 F CA 0.076 58.144 58.000 0.114 0.000 1.199 94 F CB 0.012 39.112 39.000 0.167 0.000 1.091 94 F HN 0.230 nan 8.300 nan 0.000 0.555 95 D N 6.759 126.858 120.400 -0.501 0.000 2.435 95 D HA -0.001 4.640 4.640 0.002 0.000 0.230 95 D C 0.991 176.991 176.300 -0.500 0.000 1.215 95 D CA -0.042 53.741 54.000 -0.362 0.000 0.947 95 D CB 0.529 41.179 40.800 -0.251 0.000 1.048 95 D HN 0.652 nan 8.370 nan 0.000 0.512 96 L N 4.561 125.705 121.223 -0.132 0.000 2.093 96 L HA 0.065 4.406 4.340 0.002 0.000 0.208 96 L C 2.201 179.120 176.870 0.081 0.000 1.085 96 L CA 1.973 56.876 54.840 0.105 0.000 0.755 96 L CB -0.708 41.466 42.059 0.191 0.000 0.904 96 L HN 0.497 nan 8.230 nan 0.000 0.435 97 G N -0.407 108.401 108.800 0.014 0.000 2.476 97 G HA2 -0.273 3.688 3.960 0.002 0.000 0.218 97 G HA3 -0.273 3.688 3.960 0.002 0.000 0.218 97 G C 1.601 176.495 174.900 -0.011 0.000 1.164 97 G CA 1.242 46.347 45.100 0.007 0.000 0.768 97 G HN 0.438 nan 8.290 nan 0.000 0.560 98 L N -1.110 120.084 121.223 -0.048 0.000 2.156 98 L HA 0.032 4.373 4.340 0.002 0.000 0.208 98 L C 2.526 179.373 176.870 -0.040 0.000 1.095 98 L CA 0.717 55.522 54.840 -0.060 0.000 0.770 98 L CB -0.402 41.605 42.059 -0.088 0.000 0.914 98 L HN 0.302 nan 8.230 nan 0.000 0.439 99 Y N 1.262 121.491 120.300 -0.118 0.000 2.165 99 Y HA -0.334 4.217 4.550 0.002 0.000 0.286 99 Y C 2.438 178.337 175.900 -0.002 0.000 1.155 99 Y CA 2.100 60.199 58.100 -0.001 0.000 1.164 99 Y CB -0.279 38.299 38.460 0.196 0.000 0.978 99 Y HN 0.227 nan 8.280 nan 0.000 0.513 100 N N -0.023 118.656 118.700 -0.035 0.000 2.120 100 N HA -0.195 4.546 4.740 0.002 0.000 0.188 100 N C 1.645 177.068 175.510 -0.144 0.000 1.024 100 N CA 1.727 54.706 53.050 -0.118 0.000 0.852 100 N CB -0.156 38.320 38.487 -0.018 0.000 1.003 100 N HN 0.388 nan 8.380 nan 0.000 0.424 101 E N 0.336 120.477 120.200 -0.099 0.000 2.085 101 E HA -0.192 4.159 4.350 0.002 0.000 0.194 101 E C 1.999 178.530 176.600 -0.114 0.000 0.994 101 E CA 1.198 57.550 56.400 -0.079 0.000 0.801 101 E CB -0.667 29.003 29.700 -0.051 0.000 0.743 101 E HN 0.531 nan 8.360 nan 0.000 0.453 102 A N 1.381 124.093 122.820 -0.180 0.000 1.908 102 A HA -0.150 4.171 4.320 0.002 0.000 0.218 102 A C 2.676 180.082 177.584 -0.297 0.000 1.181 102 A CA 1.564 53.465 52.037 -0.226 0.000 0.627 102 A CB -0.770 18.081 19.000 -0.249 0.000 0.818 102 A HN 0.135 nan 8.150 nan 0.000 0.445 103 V N 0.176 119.853 119.914 -0.395 0.000 2.255 103 V HA -0.313 3.808 4.120 0.002 0.000 0.247 103 V C 2.485 178.546 176.094 -0.055 0.000 1.051 103 V CA 2.443 64.576 62.300 -0.278 0.000 1.018 103 V CB -0.700 30.949 31.823 -0.290 0.000 0.641 103 V HN 0.563 nan 8.190 nan 0.000 0.445 104 K N -0.326 120.045 120.400 -0.048 0.000 2.044 104 K HA -0.206 4.115 4.320 0.002 0.000 0.210 104 K C 2.017 178.633 176.600 0.025 0.000 1.049 104 K CA 1.961 58.256 56.287 0.014 0.000 0.927 104 K CB -0.436 32.058 32.500 -0.010 0.000 0.713 104 K HN 0.411 nan 8.250 nan 0.000 0.443 105 I N 0.916 121.494 120.570 0.014 0.000 2.208 105 I HA -0.300 3.870 4.170 0.002 0.000 0.245 105 I C 2.269 178.449 176.117 0.105 0.000 1.097 105 I CA 1.234 62.604 61.300 0.115 0.000 1.363 105 I CB -0.286 37.781 38.000 0.111 0.000 1.051 105 I HN 0.144 nan 8.210 nan 0.000 0.413 106 I N -0.014 120.501 120.570 -0.091 0.000 2.208 106 I HA -0.328 3.843 4.170 0.002 0.000 0.245 106 I C 2.463 178.437 176.117 -0.238 0.000 1.097 106 I CA 1.402 62.564 61.300 -0.231 0.000 1.363 106 I CB -0.479 37.189 38.000 -0.553 0.000 1.051 106 I HN 0.324 nan 8.210 nan 0.000 0.413 107 H N -0.173 118.891 119.070 -0.011 0.000 2.512 107 H HA -0.030 4.527 4.556 0.002 0.000 0.279 107 H C 1.341 176.627 175.328 -0.071 0.000 0.999 107 H CA 0.849 56.900 56.048 0.005 0.000 1.283 107 H CB -0.010 29.769 29.762 0.028 0.000 1.421 107 H HN 0.356 nan 8.280 nan 0.000 0.554 108 D N 0.243 120.584 120.400 -0.099 0.000 2.234 108 D HA -0.043 4.598 4.640 0.002 0.000 0.205 108 D C 0.069 175.935 176.300 -0.724 0.000 0.962 108 D CA 0.738 54.472 54.000 -0.444 0.000 0.855 108 D CB -0.002 40.428 40.800 -0.616 0.000 0.951 108 D HN 0.259 nan 8.370 nan 0.000 0.500 109 F N 0.357 120.349 119.950 0.072 0.000 2.542 109 F HA 0.257 4.785 4.527 0.001 0.000 0.323 109 F C -1.628 174.200 175.800 0.046 0.000 1.411 109 F CA -1.685 56.375 58.000 0.100 0.000 1.124 109 F CB 1.544 40.707 39.000 0.273 0.000 1.331 109 F HN -0.178 nan 8.300 nan 0.000 0.560 110 P HA -0.244 nan 4.420 nan 0.000 0.219 110 P C 1.416 178.715 177.300 -0.002 0.000 1.146 110 P CA 1.370 64.505 63.100 0.058 0.000 0.808 110 P CB 0.215 31.935 31.700 0.032 0.000 0.779 111 Q N -0.350 119.362 119.800 -0.148 0.000 2.364 111 Q HA -0.104 4.237 4.340 0.002 0.000 0.207 111 Q C 1.331 177.045 176.000 -0.478 0.000 0.970 111 Q CA 1.376 56.951 55.803 -0.381 0.000 0.888 111 Q CB -1.136 27.249 28.738 -0.589 0.000 0.951 111 Q HN 0.345 nan 8.270 nan 0.000 0.469 112 F N -1.420 118.612 119.950 0.137 0.000 2.682 112 F HA 0.254 4.781 4.527 0.001 0.000 0.308 112 F C 0.179 176.072 175.800 0.155 0.000 1.093 112 F CA -0.588 57.477 58.000 0.108 0.000 1.244 112 F CB 0.647 39.691 39.000 0.074 0.000 1.052 112 F HN -0.063 nan 8.300 nan 0.000 0.573 113 Y N 1.998 122.379 120.300 0.135 0.000 2.511 113 Y HA 0.425 4.975 4.550 0.001 0.000 0.356 113 Y C -2.716 173.201 175.900 0.028 0.000 1.002 113 Y CA -3.354 54.789 58.100 0.072 0.000 1.127 113 Y CB 0.294 38.781 38.460 0.046 0.000 1.137 113 Y HN -0.172 nan 8.280 nan 0.000 0.652 114 P HA -0.014 nan 4.420 nan 0.000 0.260 114 P C 0.539 177.832 177.300 -0.012 0.000 1.185 114 P CA 0.643 63.727 63.100 -0.027 0.000 0.763 114 P CB 0.744 32.412 31.700 -0.053 0.000 0.776 115 L N 2.528 123.778 121.223 0.045 0.000 2.711 115 L HA 0.130 4.471 4.340 0.002 0.000 0.242 115 L C 1.315 178.226 176.870 0.069 0.000 1.153 115 L CA 0.568 55.462 54.840 0.091 0.000 0.898 115 L CB -1.216 40.917 42.059 0.124 0.000 1.044 115 L HN 0.727 nan 8.230 nan 0.000 0.437 116 G N 0.000 108.815 108.800 0.026 0.000 5.446 116 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 116 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 116 G CA 0.000 45.111 45.100 0.019 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925