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 1r4c_1_A DATA FIRST_RESID 11 DATA SEQUENCE GGPMDASVEE EGVRRALDFA VGEYNKASND MYHSRALQVV RARKQIVAGV DATA SEQUENCE NYFLDVELGR TTcTKTQPNL DNcPFHDQPH LKRKAFcSFQ IYAVPWQGTM DATA SEQUENCE TLSKSTcQDA 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 11 G C 0.000 174.862 174.900 -0.063 0.000 0.946 11 G CA 0.000 45.028 45.100 -0.119 0.000 0.502 12 G N 1.745 110.518 108.800 -0.044 0.000 3.439 12 G HA2 0.222 4.190 3.960 0.014 0.000 0.686 12 G HA3 0.222 4.190 3.960 0.014 0.000 0.686 12 G C -2.433 172.454 174.900 -0.023 0.000 1.075 12 G CA -0.448 44.638 45.100 -0.024 0.000 0.926 12 G HN 0.700 nan 8.290 nan 0.000 0.485 13 P HA 0.330 nan 4.420 nan 0.000 0.262 13 P C 0.700 177.993 177.300 -0.012 0.000 1.182 13 P CA 0.258 63.351 63.100 -0.013 0.000 0.761 13 P CB 0.444 32.141 31.700 -0.006 0.000 0.795 14 M N 0.174 119.766 119.600 -0.014 0.000 2.537 14 M HA 0.533 5.021 4.480 0.014 0.000 0.324 14 M C -0.608 175.687 176.300 -0.009 0.000 1.187 14 M CA -0.915 54.378 55.300 -0.012 0.000 0.993 14 M CB 1.211 33.802 32.600 -0.014 0.000 1.666 14 M HN -0.050 nan 8.290 nan 0.000 0.461 15 D N 1.746 122.142 120.400 -0.007 0.000 2.525 15 D HA 0.449 5.097 4.640 0.014 0.000 0.235 15 D C -0.562 175.734 176.300 -0.006 0.000 1.137 15 D CA 1.047 55.044 54.000 -0.006 0.000 0.868 15 D CB 0.804 41.601 40.800 -0.005 0.000 1.180 15 D HN 0.810 nan 8.370 nan 0.000 0.465 16 A N 1.298 124.115 122.820 -0.004 0.000 2.564 16 A HA 0.841 5.169 4.320 0.014 0.000 0.288 16 A C -0.925 176.658 177.584 -0.002 0.000 1.164 16 A CA -0.504 51.531 52.037 -0.004 0.000 0.712 16 A CB 1.713 20.711 19.000 -0.004 0.000 1.303 16 A HN 0.610 nan 8.150 nan 0.000 0.418 17 S N -1.455 114.244 115.700 -0.001 0.000 2.588 17 S HA 0.463 4.941 4.470 0.014 0.000 0.269 17 S C 0.611 175.213 174.600 0.002 0.000 1.157 17 S CA 0.053 58.253 58.200 0.000 0.000 0.824 17 S CB 0.663 63.863 63.200 -0.001 0.000 1.126 17 S HN 2.037 nan 8.310 nan 0.000 0.464 18 V N -0.757 119.159 119.914 0.003 0.000 2.982 18 V HA -0.056 4.072 4.120 0.014 0.000 0.265 18 V C 1.780 177.877 176.094 0.005 0.000 1.122 18 V CA 1.922 64.226 62.300 0.006 0.000 1.143 18 V CB -1.559 30.267 31.823 0.006 0.000 0.726 18 V HN 0.892 nan 8.190 nan 0.000 0.507 19 E N 0.785 120.987 120.200 0.003 0.000 2.338 19 E HA -0.058 4.300 4.350 0.014 0.000 0.197 19 E C 0.485 177.086 176.600 0.002 0.000 1.007 19 E CA 0.661 57.062 56.400 0.002 0.000 0.849 19 E CB 0.023 29.723 29.700 0.001 0.000 0.774 19 E HN 0.808 nan 8.360 nan 0.000 0.506 20 E N 0.878 121.080 120.200 0.002 0.000 2.204 20 E HA 0.032 4.390 4.350 0.014 0.000 0.276 20 E C 0.721 177.323 176.600 0.003 0.000 0.974 20 E CA -0.361 56.040 56.400 0.001 0.000 0.815 20 E CB 1.513 31.212 29.700 -0.001 0.000 1.119 20 E HN 0.005 nan 8.360 nan 0.000 0.393 21 E N 3.347 123.548 120.200 0.002 0.000 2.033 21 E HA -0.234 4.124 4.350 0.014 0.000 0.199 21 E C 1.760 178.362 176.600 0.003 0.000 1.011 21 E CA 2.037 58.439 56.400 0.003 0.000 0.815 21 E CB -0.453 29.247 29.700 -0.000 0.000 0.755 21 E HN 0.785 nan 8.360 nan 0.000 0.451 22 G N 0.914 109.712 108.800 -0.002 0.000 2.469 22 G HA2 -0.249 3.719 3.960 0.014 0.000 0.219 22 G HA3 -0.249 3.719 3.960 0.014 0.000 0.219 22 G C 1.838 176.740 174.900 0.002 0.000 1.150 22 G CA 1.489 46.585 45.100 -0.006 0.000 0.763 22 G HN 0.281 nan 8.290 nan 0.000 0.561 23 V N 0.472 120.389 119.914 0.006 0.000 2.358 23 V HA -0.128 4.000 4.120 0.014 0.000 0.246 23 V C 2.897 179.005 176.094 0.023 0.000 1.047 23 V CA 1.931 64.239 62.300 0.013 0.000 1.035 23 V CB -0.477 31.351 31.823 0.008 0.000 0.658 23 V HN 0.308 nan 8.190 nan 0.000 0.452 24 R N -0.127 120.386 120.500 0.021 0.000 2.081 24 R HA -0.104 4.244 4.340 0.014 0.000 0.235 24 R C 2.550 178.877 176.300 0.044 0.000 1.131 24 R CA 1.379 57.496 56.100 0.029 0.000 0.960 24 R CB -0.325 29.989 30.300 0.023 0.000 0.856 24 R HN 0.480 nan 8.270 nan 0.000 0.436 25 R N 0.201 120.725 120.500 0.040 0.000 2.092 25 R HA -0.057 4.291 4.340 0.014 0.000 0.231 25 R C 2.310 178.665 176.300 0.091 0.000 1.119 25 R CA 1.338 57.471 56.100 0.055 0.000 0.970 25 R CB -0.285 30.029 30.300 0.023 0.000 0.864 25 R HN 0.194 nan 8.270 nan 0.000 0.440 26 A N 1.209 124.072 122.820 0.071 0.000 1.898 26 A HA -0.132 4.196 4.320 0.014 0.000 0.216 26 A C 2.081 179.760 177.584 0.159 0.000 1.181 26 A CA 0.924 53.027 52.037 0.111 0.000 0.620 26 A CB -0.438 18.597 19.000 0.058 0.000 0.819 26 A HN 0.242 nan 8.150 nan 0.000 0.442 27 L N 0.205 121.485 121.223 0.095 0.000 2.012 27 L HA -0.185 4.163 4.340 0.014 0.000 0.210 27 L C 1.635 178.553 176.870 0.081 0.000 1.073 27 L CA 2.660 57.542 54.840 0.070 0.000 0.748 27 L CB -0.661 41.422 42.059 0.039 0.000 0.891 27 L HN 0.330 nan 8.230 nan 0.000 0.431 28 D N -0.929 119.529 120.400 0.096 0.000 2.144 28 D HA -0.231 4.417 4.640 0.014 0.000 0.199 28 D C 2.003 178.374 176.300 0.119 0.000 0.984 28 D CA 1.544 55.602 54.000 0.096 0.000 0.834 28 D CB -0.344 40.513 40.800 0.095 0.000 0.955 28 D HN 0.443 nan 8.370 nan 0.000 0.465 29 F N 1.751 121.716 119.950 0.025 0.000 2.102 29 F HA -0.155 4.379 4.527 0.013 0.000 0.298 29 F C 2.184 178.003 175.800 0.032 0.000 1.105 29 F CA 1.644 59.660 58.000 0.026 0.000 1.239 29 F CB -0.329 38.682 39.000 0.018 0.000 0.991 29 F HN -0.058 nan 8.300 nan 0.000 0.474 30 A N 0.108 122.928 122.820 0.000 0.000 1.858 30 A HA -0.135 4.193 4.320 0.014 0.000 0.216 30 A C 2.320 179.841 177.584 -0.106 0.000 1.190 30 A CA 2.128 54.110 52.037 -0.091 0.000 0.617 30 A CB -1.455 17.570 19.000 0.041 0.000 0.827 30 A HN 0.283 nan 8.150 nan 0.000 0.443 31 V N 0.096 119.980 119.914 -0.050 0.000 2.332 31 V HA -0.232 3.896 4.120 0.014 0.000 0.248 31 V C 2.820 178.896 176.094 -0.029 0.000 1.055 31 V CA 2.082 64.366 62.300 -0.027 0.000 1.038 31 V CB -1.563 30.253 31.823 -0.011 0.000 0.651 31 V HN 0.638 nan 8.190 nan 0.000 0.450 32 G N -0.414 108.341 108.800 -0.075 0.000 2.446 32 G HA2 -0.228 3.740 3.960 0.014 0.000 0.217 32 G HA3 -0.228 3.740 3.960 0.014 0.000 0.217 32 G C 1.474 176.279 174.900 -0.158 0.000 1.168 32 G CA 0.770 45.816 45.100 -0.090 0.000 0.771 32 G HN 0.500 nan 8.290 nan 0.000 0.551 33 E N -0.151 119.870 120.200 -0.299 0.000 2.106 33 E HA -0.115 4.243 4.350 0.014 0.000 0.192 33 E C 2.034 178.557 176.600 -0.128 0.000 0.984 33 E CA 0.697 56.930 56.400 -0.278 0.000 0.806 33 E CB -0.474 28.956 29.700 -0.450 0.000 0.750 33 E HN 0.597 nan 8.360 nan 0.000 0.458 34 Y N 2.533 122.721 120.300 -0.187 0.000 2.128 34 Y HA -0.202 4.358 4.550 0.016 0.000 0.284 34 Y C 1.916 177.741 175.900 -0.124 0.000 1.154 34 Y CA 1.749 59.770 58.100 -0.131 0.000 1.149 34 Y CB -0.202 38.188 38.460 -0.118 0.000 0.976 34 Y HN -0.000 nan 8.280 nan 0.000 0.505 35 N N 0.414 119.052 118.700 -0.103 0.000 2.244 35 N HA -0.162 4.586 4.740 0.014 0.000 0.183 35 N C 1.772 177.175 175.510 -0.179 0.000 1.016 35 N CA 1.245 54.183 53.050 -0.187 0.000 0.866 35 N CB -0.248 38.132 38.487 -0.179 0.000 0.980 35 N HN 0.412 nan 8.380 nan 0.000 0.430 36 K N 0.702 121.015 120.400 -0.145 0.000 2.103 36 K HA 0.068 4.396 4.320 0.014 0.000 0.204 36 K C 1.734 178.254 176.600 -0.133 0.000 1.052 36 K CA 0.979 57.198 56.287 -0.114 0.000 0.945 36 K CB 0.064 32.505 32.500 -0.098 0.000 0.722 36 K HN 0.066 nan 8.250 nan 0.000 0.443 37 A N 0.505 123.218 122.820 -0.178 0.000 2.132 37 A HA 0.030 4.359 4.320 0.014 0.000 0.213 37 A C 0.946 178.408 177.584 -0.203 0.000 1.154 37 A CA 0.443 52.380 52.037 -0.166 0.000 0.753 37 A CB -0.188 18.720 19.000 -0.155 0.000 0.826 37 A HN 0.369 nan 8.150 nan 0.000 0.469 38 S N -0.159 115.366 115.700 -0.291 0.000 2.617 38 S HA 0.192 4.670 4.470 0.014 0.000 0.269 38 S C 0.364 174.866 174.600 -0.163 0.000 1.292 38 S CA -0.479 57.551 58.200 -0.284 0.000 1.010 38 S CB 0.474 63.416 63.200 -0.430 0.000 0.944 38 S HN 0.342 nan 8.310 nan 0.000 0.536 39 N N 1.038 119.666 118.700 -0.121 0.000 2.322 39 N HA 0.069 4.817 4.740 0.014 0.000 0.194 39 N C -0.556 174.914 175.510 -0.065 0.000 1.126 39 N CA 0.115 53.118 53.050 -0.079 0.000 0.845 39 N CB -0.177 38.275 38.487 -0.058 0.000 0.976 39 N HN 0.673 nan 8.380 nan 0.000 0.475 40 D N 1.336 121.695 120.400 -0.068 0.000 2.350 40 D HA 0.030 4.679 4.640 0.014 0.000 0.249 40 D C 1.606 177.875 176.300 -0.051 0.000 1.119 40 D CA -0.275 53.711 54.000 -0.024 0.000 0.886 40 D CB 1.044 41.858 40.800 0.023 0.000 1.195 40 D HN 0.081 nan 8.370 nan 0.000 0.437 41 M N 1.834 121.368 119.600 -0.110 0.000 2.492 41 M HA 0.024 4.512 4.480 0.014 0.000 0.262 41 M C -0.382 175.779 176.300 -0.232 0.000 1.090 41 M CA 0.430 55.603 55.300 -0.212 0.000 1.110 41 M CB 0.028 32.436 32.600 -0.321 0.000 1.407 41 M HN 0.092 nan 8.290 nan 0.000 0.470 42 Y N 1.218 121.530 120.300 0.020 0.000 2.320 42 Y HA 0.319 4.878 4.550 0.014 0.000 0.324 42 Y C 0.514 176.458 175.900 0.074 0.000 1.190 42 Y CA -0.966 57.165 58.100 0.051 0.000 1.215 42 Y CB 0.239 38.727 38.460 0.047 0.000 1.221 42 Y HN 0.087 nan 8.280 nan 0.000 0.486 43 H N 1.823 121.010 119.070 0.196 0.000 2.646 43 H HA 0.304 4.869 4.556 0.015 0.000 0.325 43 H C -0.828 174.575 175.328 0.125 0.000 1.075 43 H CA -0.002 56.119 56.048 0.122 0.000 1.421 43 H CB 0.950 30.765 29.762 0.088 0.000 1.461 43 H HN 0.629 nan 8.280 nan 0.000 0.525 44 S N 4.124 119.737 115.700 -0.144 0.000 2.617 44 S HA 0.539 5.017 4.470 0.014 0.000 0.283 44 S C -0.018 174.553 174.600 -0.047 0.000 1.189 44 S CA -0.826 57.382 58.200 0.013 0.000 1.036 44 S CB 1.408 64.676 63.200 0.113 0.000 1.014 44 S HN 0.813 nan 8.310 nan 0.000 0.522 45 R N 0.233 120.794 120.500 0.102 0.000 2.799 45 R HA 0.798 5.146 4.340 0.014 0.000 0.270 45 R C -1.162 175.161 176.300 0.039 0.000 1.010 45 R CA -0.917 55.263 56.100 0.134 0.000 0.916 45 R CB 0.842 31.293 30.300 0.250 0.000 1.228 45 R HN 0.557 nan 8.270 nan 0.000 0.469 46 A N 2.340 125.177 122.820 0.028 0.000 2.451 46 A HA 0.239 4.567 4.320 0.014 0.000 0.266 46 A C 0.285 177.870 177.584 0.002 0.000 1.119 46 A CA -0.513 51.520 52.037 -0.006 0.000 0.786 46 A CB 0.174 19.172 19.000 -0.003 0.000 1.061 46 A HN 0.659 nan 8.150 nan 0.000 0.503 47 L N 1.098 122.314 121.223 -0.011 0.000 2.145 47 L HA 0.206 4.554 4.340 0.014 0.000 0.201 47 L C 1.078 177.943 176.870 -0.009 0.000 1.075 47 L CA 1.832 56.667 54.840 -0.008 0.000 0.773 47 L CB -0.485 41.565 42.059 -0.014 0.000 0.936 47 L HN 0.865 nan 8.230 nan 0.000 0.451 48 Q N -1.540 118.251 119.800 -0.016 0.000 2.479 48 Q HA 0.335 4.683 4.340 0.014 0.000 0.276 48 Q C -1.851 174.138 176.000 -0.019 0.000 0.989 48 Q CA -0.475 55.319 55.803 -0.014 0.000 0.864 48 Q CB 2.160 30.890 28.738 -0.013 0.000 1.444 48 Q HN -0.189 nan 8.270 nan 0.000 0.388 49 V N 4.000 123.906 119.914 -0.014 0.000 2.348 49 V HA 0.117 4.245 4.120 0.014 0.000 0.270 49 V C 1.110 177.196 176.094 -0.013 0.000 1.037 49 V CA 0.095 62.386 62.300 -0.015 0.000 0.872 49 V CB 0.823 32.641 31.823 -0.008 0.000 1.002 49 V HN 0.734 nan 8.190 nan 0.000 0.464 50 V N 3.668 123.572 119.914 -0.017 0.000 2.871 50 V HA 0.282 4.411 4.120 0.014 0.000 0.256 50 V C 0.751 176.839 176.094 -0.011 0.000 1.082 50 V CA 1.079 63.371 62.300 -0.014 0.000 1.105 50 V CB -0.193 31.620 31.823 -0.016 0.000 0.713 50 V HN 0.788 nan 8.190 nan 0.000 0.473 51 R N -0.390 120.104 120.500 -0.010 0.000 2.644 51 R HA 0.700 5.048 4.340 0.014 0.000 0.257 51 R C -1.506 174.790 176.300 -0.006 0.000 1.082 51 R CA 0.475 56.571 56.100 -0.007 0.000 0.927 51 R CB 1.764 32.060 30.300 -0.007 0.000 1.258 51 R HN 0.498 nan 8.270 nan 0.000 0.459 52 A N 3.456 126.274 122.820 -0.004 0.000 2.488 52 A HA 0.877 5.206 4.320 0.014 0.000 0.298 52 A C -1.295 176.288 177.584 -0.002 0.000 1.044 52 A CA -0.746 51.290 52.037 -0.002 0.000 0.693 52 A CB 1.557 20.556 19.000 -0.000 0.000 1.272 52 A HN 0.700 nan 8.150 nan 0.000 0.402 53 R N 0.546 121.045 120.500 -0.001 0.000 2.739 53 R HA 0.660 5.008 4.340 0.014 0.000 0.271 53 R C -1.140 175.158 176.300 -0.003 0.000 1.010 53 R CA -0.880 55.218 56.100 -0.003 0.000 0.897 53 R CB 2.796 33.094 30.300 -0.003 0.000 1.236 53 R HN 0.845 nan 8.270 nan 0.000 0.466 54 K N 0.998 121.394 120.400 -0.008 0.000 2.502 54 K HA 0.442 4.771 4.320 0.014 0.000 0.257 54 K C -1.552 175.038 176.600 -0.017 0.000 0.938 54 K CA -0.950 55.331 56.287 -0.011 0.000 0.819 54 K CB 2.948 35.441 32.500 -0.012 0.000 1.333 54 K HN 0.515 nan 8.250 nan 0.000 0.434 55 Q N 3.287 123.074 119.800 -0.021 0.000 2.281 55 Q HA 0.313 4.661 4.340 0.014 0.000 0.263 55 Q C -1.453 174.522 176.000 -0.040 0.000 0.989 55 Q CA -0.646 55.138 55.803 -0.032 0.000 0.852 55 Q CB 1.815 30.538 28.738 -0.026 0.000 1.337 55 Q HN 0.778 nan 8.270 nan 0.000 0.418 56 I N 4.156 124.692 120.570 -0.057 0.000 2.471 56 I HA 0.226 4.404 4.170 0.014 0.000 0.286 56 I C 0.213 176.271 176.117 -0.099 0.000 1.079 56 I CA -0.310 60.948 61.300 -0.070 0.000 1.398 56 I CB 0.802 38.755 38.000 -0.079 0.000 1.403 56 I HN 0.373 nan 8.210 nan 0.000 0.530 57 V N 3.216 123.082 119.914 -0.081 0.000 3.001 57 V HA 1.006 5.134 4.120 0.014 0.000 0.314 57 V C -0.416 175.625 176.094 -0.089 0.000 1.099 57 V CA -0.702 61.539 62.300 -0.098 0.000 0.989 57 V CB 1.701 33.526 31.823 0.002 0.000 1.040 57 V HN 0.799 nan 8.190 nan 0.000 0.434 58 A N 0.847 123.570 122.820 -0.162 0.000 2.498 58 A HA 1.079 5.407 4.320 0.014 0.000 0.298 58 A C -0.097 177.563 177.584 0.128 0.000 1.075 58 A CA -0.112 51.891 52.037 -0.056 0.000 0.714 58 A CB 1.784 20.655 19.000 -0.215 0.000 1.299 58 A HN 2.198 nan 8.150 nan 0.000 0.407 59 G N -1.079 107.844 108.800 0.205 0.000 2.687 59 G HA2 0.601 4.570 3.960 0.014 0.000 0.291 59 G HA3 0.601 4.570 3.960 0.014 0.000 0.291 59 G C -1.908 172.990 174.900 -0.002 0.000 1.420 59 G CA -0.434 44.651 45.100 -0.025 0.000 0.796 59 G HN 1.200 nan 8.290 nan 0.000 0.485 60 V N 1.449 121.246 119.914 -0.194 0.000 2.443 60 V HA 0.403 4.531 4.120 0.014 0.000 0.293 60 V C -0.857 175.039 176.094 -0.331 0.000 1.021 60 V CA -1.245 60.912 62.300 -0.238 0.000 0.848 60 V CB 1.514 33.137 31.823 -0.334 0.000 0.998 60 V HN 0.598 nan 8.190 nan 0.000 0.424 61 N N 3.287 121.830 118.700 -0.263 0.000 2.472 61 N HA 0.409 5.157 4.740 0.014 0.000 0.277 61 N C -1.142 173.969 175.510 -0.664 0.000 1.081 61 N CA -0.094 52.727 53.050 -0.381 0.000 0.973 61 N CB 1.126 39.390 38.487 -0.372 0.000 1.105 61 N HN 0.531 nan 8.380 nan 0.000 0.470 62 Y N 1.721 121.797 120.300 -0.373 0.000 2.328 62 Y HA 0.387 4.944 4.550 0.012 0.000 0.337 62 Y C -0.361 175.324 175.900 -0.359 0.000 0.966 62 Y CA -0.691 57.273 58.100 -0.227 0.000 1.136 62 Y CB 0.750 39.159 38.460 -0.085 0.000 1.170 62 Y HN 0.326 nan 8.280 nan 0.000 0.470 63 F N 4.716 124.789 119.950 0.206 0.000 2.332 63 F HA 0.498 5.032 4.527 0.012 0.000 0.368 63 F C -0.571 175.324 175.800 0.159 0.000 1.110 63 F CA -0.699 57.396 58.000 0.159 0.000 1.087 63 F CB 0.596 39.656 39.000 0.100 0.000 1.235 63 F HN 0.166 nan 8.300 nan 0.000 0.470 64 L N 3.903 125.301 121.223 0.292 0.000 2.333 64 L HA 0.490 4.838 4.340 0.014 0.000 0.280 64 L C -0.768 176.189 176.870 0.145 0.000 1.004 64 L CA -0.723 54.251 54.840 0.224 0.000 0.820 64 L CB 1.746 43.953 42.059 0.247 0.000 1.247 64 L HN 0.445 nan 8.230 nan 0.000 0.416 65 D N 3.573 124.037 120.400 0.108 0.000 2.303 65 D HA 0.504 5.152 4.640 0.014 0.000 0.236 65 D C -0.809 175.526 176.300 0.059 0.000 1.068 65 D CA -0.079 53.954 54.000 0.055 0.000 0.830 65 D CB 2.936 43.782 40.800 0.078 0.000 1.109 65 D HN 0.106 nan 8.370 nan 0.000 0.496 66 V N 1.536 121.446 119.914 -0.007 0.000 2.733 66 V HA 0.246 4.374 4.120 0.014 0.000 0.306 66 V C -0.017 175.993 176.094 -0.140 0.000 1.084 66 V CA -1.032 61.258 62.300 -0.018 0.000 0.905 66 V CB 2.470 34.323 31.823 0.049 0.000 1.010 66 V HN 0.419 nan 8.190 nan 0.000 0.424 67 E N 4.003 124.047 120.200 -0.261 0.000 2.229 67 E HA 0.557 4.916 4.350 0.014 0.000 0.283 67 E C -1.330 175.087 176.600 -0.305 0.000 1.030 67 E CA -0.447 55.589 56.400 -0.608 0.000 0.836 67 E CB 1.019 30.156 29.700 -0.939 0.000 1.068 67 E HN 0.618 nan 8.360 nan 0.000 0.401 68 L N 3.437 124.513 121.223 -0.246 0.000 2.331 68 L HA 0.624 4.972 4.340 0.014 0.000 0.275 68 L C 0.483 177.300 176.870 -0.089 0.000 1.022 68 L CA -0.850 53.950 54.840 -0.068 0.000 0.812 68 L CB 1.891 43.969 42.059 0.031 0.000 1.257 68 L HN 0.645 nan 8.230 nan 0.000 0.435 69 G N 1.156 109.982 108.800 0.044 0.000 2.482 69 G HA2 0.492 4.460 3.960 0.014 0.000 0.317 69 G HA3 0.492 4.460 3.960 0.014 0.000 0.317 69 G C -1.264 173.838 174.900 0.337 0.000 1.241 69 G CA -0.654 44.496 45.100 0.083 0.000 0.967 69 G HN 0.534 nan 8.290 nan 0.000 0.482 70 R N 0.539 121.207 120.500 0.280 0.000 2.298 70 R HA 0.418 4.766 4.340 0.014 0.000 0.310 70 R C 0.635 177.106 176.300 0.285 0.000 1.068 70 R CA -0.158 56.100 56.100 0.263 0.000 0.957 70 R CB 0.524 30.973 30.300 0.249 0.000 1.003 70 R HN 0.639 nan 8.270 nan 0.000 0.454 71 T N -0.201 114.404 114.554 0.086 0.000 2.912 71 T HA 0.118 4.476 4.350 0.014 0.000 0.280 71 T C 1.293 175.805 174.700 -0.315 0.000 0.989 71 T CA -0.324 61.682 62.100 -0.157 0.000 0.995 71 T CB 1.607 70.308 68.868 -0.279 0.000 1.077 71 T HN 0.650 nan 8.240 nan 0.000 0.531 72 T N -2.089 112.163 114.554 -0.504 0.000 3.148 72 T HA 0.147 4.505 4.350 0.014 0.000 0.253 72 T C 0.771 175.333 174.700 -0.230 0.000 1.134 72 T CA -0.362 61.384 62.100 -0.590 0.000 1.051 72 T CB -0.977 67.627 68.868 -0.440 0.000 0.959 72 T HN 0.621 nan 8.240 nan 0.000 0.525 73 c N 3.751 122.250 118.600 -0.169 0.000 2.388 73 c HA 0.641 5.219 4.570 0.014 0.000 0.362 73 c C 1.370 175.432 174.090 -0.046 0.000 1.266 73 c CA -0.942 55.330 56.329 -0.095 0.000 2.028 73 c CB 0.471 42.920 42.510 -0.100 0.000 2.440 73 c HN 0.689 nan 8.230 nan 0.000 0.547 74 T N 0.506 115.046 114.554 -0.023 0.000 2.849 74 T HA 0.218 4.576 4.350 0.014 0.000 0.284 74 T C 0.828 175.521 174.700 -0.011 0.000 1.004 74 T CA -0.494 61.605 62.100 -0.003 0.000 1.021 74 T CB 0.663 69.534 68.868 0.005 0.000 1.013 74 T HN 0.686 nan 8.240 nan 0.000 0.527 75 K N 0.238 120.636 120.400 -0.003 0.000 2.360 75 K HA -0.050 4.278 4.320 0.014 0.000 0.201 75 K C 1.984 178.578 176.600 -0.011 0.000 1.046 75 K CA 1.328 57.610 56.287 -0.008 0.000 0.945 75 K CB -0.337 32.163 32.500 -0.001 0.000 0.750 75 K HN 0.868 nan 8.250 nan 0.000 0.464 76 T N -0.978 113.571 114.554 -0.009 0.000 3.219 76 T HA -0.017 4.342 4.350 0.014 0.000 0.249 76 T C 0.340 175.031 174.700 -0.015 0.000 1.099 76 T CA -0.387 61.706 62.100 -0.010 0.000 0.988 76 T CB -0.249 68.615 68.868 -0.006 0.000 0.999 76 T HN 0.241 nan 8.240 nan 0.000 0.550 77 Q N -0.113 119.674 119.800 -0.021 0.000 2.451 77 Q HA 0.699 5.048 4.340 0.014 0.000 0.281 77 Q C -3.221 172.760 176.000 -0.032 0.000 1.099 77 Q CA -2.625 53.162 55.803 -0.025 0.000 0.806 77 Q CB 1.213 29.935 28.738 -0.028 0.000 1.419 77 Q HN -0.026 nan 8.270 nan 0.000 0.427 78 P HA 0.044 nan 4.420 nan 0.000 0.271 78 P C -1.034 176.239 177.300 -0.045 0.000 1.244 78 P CA 0.037 63.116 63.100 -0.035 0.000 0.793 78 P CB 0.121 31.802 31.700 -0.030 0.000 0.984 79 N N -1.188 117.485 118.700 -0.046 0.000 2.725 79 N HA -0.185 4.563 4.740 0.014 0.000 0.251 79 N C 0.345 175.812 175.510 -0.072 0.000 1.031 79 N CA -0.213 52.804 53.050 -0.055 0.000 0.720 79 N CB -1.476 36.980 38.487 -0.052 0.000 0.930 79 N HN 0.322 nan 8.380 nan 0.000 0.543 80 L N -0.505 120.675 121.223 -0.071 0.000 2.240 80 L HA -0.072 4.277 4.340 0.014 0.000 0.211 80 L C 1.747 178.554 176.870 -0.105 0.000 1.106 80 L CA 0.816 55.602 54.840 -0.089 0.000 0.793 80 L CB -0.199 41.819 42.059 -0.069 0.000 0.927 80 L HN 0.311 nan 8.230 nan 0.000 0.446 81 D N 0.869 121.219 120.400 -0.083 0.000 2.219 81 D HA -0.113 4.535 4.640 0.014 0.000 0.205 81 D C 1.050 177.291 176.300 -0.099 0.000 0.970 81 D CA 1.088 55.040 54.000 -0.079 0.000 0.851 81 D CB -0.104 40.663 40.800 -0.055 0.000 0.943 81 D HN 0.551 nan 8.370 nan 0.000 0.488 82 N N 0.153 118.787 118.700 -0.110 0.000 2.235 82 N HA -0.023 4.725 4.740 0.014 0.000 0.231 82 N C 0.012 175.416 175.510 -0.177 0.000 1.177 82 N CA -0.374 52.603 53.050 -0.123 0.000 0.874 82 N CB -0.685 37.756 38.487 -0.078 0.000 1.097 82 N HN -0.058 nan 8.380 nan 0.000 0.518 83 c N 2.744 121.215 118.600 -0.216 0.000 2.642 83 c HA 0.249 4.827 4.570 0.014 0.000 0.420 83 c C -1.857 172.006 174.090 -0.377 0.000 1.349 83 c CA -0.760 55.422 56.329 -0.245 0.000 1.821 83 c CB -0.370 42.005 42.510 -0.225 0.000 2.637 83 c HN 0.338 nan 8.230 nan 0.000 0.605 84 P HA 0.144 nan 4.420 nan 0.000 0.267 84 P C -0.746 176.339 177.300 -0.359 0.000 1.200 84 P CA 0.258 63.196 63.100 -0.269 0.000 0.772 84 P CB 0.179 31.803 31.700 -0.127 0.000 0.855 85 F N 0.749 120.660 119.950 -0.064 0.000 2.389 85 F HA 0.157 4.691 4.527 0.012 0.000 0.337 85 F C 1.749 177.524 175.800 -0.041 0.000 1.112 85 F CA 0.022 57.991 58.000 -0.051 0.000 1.192 85 F CB 0.024 39.018 39.000 -0.011 0.000 1.185 85 F HN 0.298 nan 8.300 nan 0.000 0.552 86 H N 1.843 121.028 119.070 0.191 0.000 2.972 86 H HA -0.076 4.488 4.556 0.013 0.000 0.343 86 H C 0.354 175.743 175.328 0.101 0.000 1.054 86 H CA 0.873 56.987 56.048 0.110 0.000 1.412 86 H CB 0.936 30.751 29.762 0.087 0.000 1.385 86 H HN 0.659 nan 8.280 nan 0.000 0.600 87 D N 0.991 121.529 120.400 0.230 0.000 2.394 87 D HA -0.051 4.597 4.640 0.014 0.000 0.226 87 D C 0.066 176.426 176.300 0.101 0.000 0.990 87 D CA 0.328 54.408 54.000 0.134 0.000 0.902 87 D CB 0.578 41.439 40.800 0.102 0.000 1.038 87 D HN 0.404 nan 8.370 nan 0.000 0.499 88 Q N 1.065 120.934 119.800 0.115 0.000 2.364 88 Q HA 0.106 4.454 4.340 0.014 0.000 0.267 88 Q C -1.646 174.370 176.000 0.027 0.000 0.999 88 Q CA -1.284 54.562 55.803 0.072 0.000 0.886 88 Q CB 0.594 29.382 28.738 0.083 0.000 1.243 88 Q HN 0.088 nan 8.270 nan 0.000 0.415 89 P HA -0.201 nan 4.420 nan 0.000 0.219 89 P C 0.406 177.559 177.300 -0.245 0.000 1.161 89 P CA 1.825 64.832 63.100 -0.155 0.000 0.909 89 P CB 0.129 31.686 31.700 -0.237 0.000 0.793 90 H N -2.956 116.095 119.070 -0.032 0.000 2.553 90 H HA 0.129 4.693 4.556 0.012 0.000 0.265 90 H C 1.292 176.568 175.328 -0.085 0.000 0.964 90 H CA 0.297 56.319 56.048 -0.044 0.000 1.156 90 H CB -0.390 29.351 29.762 -0.035 0.000 1.411 90 H HN 0.027 nan 8.280 nan 0.000 0.558 91 L N 0.143 121.336 121.223 -0.050 0.000 2.416 91 L HA 0.110 4.458 4.340 0.014 0.000 0.216 91 L C 0.888 177.623 176.870 -0.225 0.000 1.098 91 L CA 0.510 55.185 54.840 -0.274 0.000 0.840 91 L CB -0.238 41.475 42.059 -0.577 0.000 0.981 91 L HN 0.039 nan 8.230 nan 0.000 0.462 92 K N 1.476 121.839 120.400 -0.061 0.000 2.447 92 K HA 0.157 4.485 4.320 0.014 0.000 0.281 92 K C -0.379 176.231 176.600 0.017 0.000 1.031 92 K CA 0.211 56.518 56.287 0.033 0.000 1.019 92 K CB 0.319 32.833 32.500 0.023 0.000 0.918 92 K HN 0.074 nan 8.250 nan 0.000 0.476 93 R N 3.923 124.455 120.500 0.053 0.000 2.564 93 R HA 0.309 4.658 4.340 0.014 0.000 0.284 93 R C -1.100 175.216 176.300 0.027 0.000 1.031 93 R CA -0.882 55.240 56.100 0.036 0.000 0.904 93 R CB 2.057 32.385 30.300 0.045 0.000 1.199 93 R HN 0.493 nan 8.270 nan 0.000 0.443 94 K N 1.096 121.494 120.400 -0.004 0.000 2.385 94 K HA 0.814 5.142 4.320 0.014 0.000 0.248 94 K C -1.347 175.229 176.600 -0.040 0.000 0.955 94 K CA -0.798 55.455 56.287 -0.058 0.000 0.816 94 K CB 2.592 35.034 32.500 -0.097 0.000 1.250 94 K HN 0.622 nan 8.250 nan 0.000 0.434 95 A N 1.871 124.626 122.820 -0.107 0.000 2.520 95 A HA 0.667 4.995 4.320 0.014 0.000 0.298 95 A C -1.785 175.685 177.584 -0.190 0.000 1.051 95 A CA -0.678 51.329 52.037 -0.050 0.000 0.690 95 A CB 0.645 19.646 19.000 0.001 0.000 1.281 95 A HN 0.561 nan 8.150 nan 0.000 0.402 96 F N 1.189 121.110 119.950 -0.048 0.000 2.404 96 F HA 0.514 5.048 4.527 0.011 0.000 0.354 96 F C 0.348 176.074 175.800 -0.123 0.000 1.122 96 F CA -0.023 57.933 58.000 -0.074 0.000 1.080 96 F CB 1.477 40.442 39.000 -0.059 0.000 1.131 96 F HN 0.588 nan 8.300 nan 0.000 0.471 97 c N 1.461 119.996 118.600 -0.108 0.000 2.614 97 c HA 0.715 5.293 4.570 0.014 0.000 0.320 97 c C -0.388 173.435 174.090 -0.446 0.000 1.200 97 c CA -0.842 55.267 56.329 -0.366 0.000 1.700 97 c CB 1.741 43.822 42.510 -0.714 0.000 2.275 97 c HN 0.760 nan 8.230 nan 0.000 0.492 98 S N 1.381 116.802 115.700 -0.466 0.000 2.596 98 S HA 0.731 5.210 4.470 0.014 0.000 0.318 98 S C -1.201 173.253 174.600 -0.243 0.000 1.097 98 S CA -0.271 57.777 58.200 -0.254 0.000 1.080 98 S CB 0.294 63.463 63.200 -0.052 0.000 0.991 98 S HN 0.476 nan 8.310 nan 0.000 0.471 99 F N 1.956 121.970 119.950 0.106 0.000 2.495 99 F HA 0.519 5.051 4.527 0.008 0.000 0.327 99 F C 0.332 176.186 175.800 0.090 0.000 1.103 99 F CA -0.947 57.104 58.000 0.085 0.000 0.949 99 F CB 1.597 40.632 39.000 0.059 0.000 1.142 99 F HN 0.411 nan 8.300 nan 0.000 0.457 100 Q N 3.386 123.340 119.800 0.257 0.000 2.348 100 Q HA 0.638 4.986 4.340 0.014 0.000 0.265 100 Q C -1.633 174.400 176.000 0.055 0.000 0.998 100 Q CA -0.656 55.189 55.803 0.070 0.000 0.831 100 Q CB 1.108 29.890 28.738 0.073 0.000 1.251 100 Q HN 0.627 nan 8.270 nan 0.000 0.456 101 I N 3.953 124.538 120.570 0.025 0.000 2.362 101 I HA 0.206 4.384 4.170 0.014 0.000 0.289 101 I C -0.988 175.195 176.117 0.110 0.000 0.994 101 I CA -0.626 60.722 61.300 0.080 0.000 1.158 101 I CB 1.048 39.102 38.000 0.089 0.000 1.315 101 I HN 0.522 nan 8.210 nan 0.000 0.451 102 Y N 6.808 127.103 120.300 -0.009 0.000 2.404 102 Y HA 0.745 5.303 4.550 0.014 0.000 0.344 102 Y C -0.050 175.878 175.900 0.045 0.000 0.970 102 Y CA -0.973 57.122 58.100 -0.008 0.000 1.180 102 Y CB 0.671 39.129 38.460 -0.003 0.000 1.138 102 Y HN 0.671 nan 8.280 nan 0.000 0.510 103 A N 5.380 128.036 122.820 -0.273 0.000 2.305 103 A HA 0.710 5.038 4.320 0.014 0.000 0.322 103 A C -1.359 176.003 177.584 -0.370 0.000 1.187 103 A CA -0.675 51.244 52.037 -0.197 0.000 0.825 103 A CB 0.814 19.846 19.000 0.055 0.000 1.164 103 A HN 0.567 nan 8.150 nan 0.000 0.498 104 V N 4.990 124.781 119.914 -0.204 0.000 2.276 104 V HA 0.238 4.366 4.120 0.014 0.000 0.268 104 V C -1.833 174.271 176.094 0.016 0.000 1.032 104 V CA -0.944 61.337 62.300 -0.032 0.000 0.810 104 V CB 1.078 32.917 31.823 0.026 0.000 1.060 104 V HN 0.800 nan 8.190 nan 0.000 0.446 105 P HA -0.119 nan 4.420 nan 0.000 0.218 105 P C 1.588 178.754 177.300 -0.222 0.000 1.148 105 P CA 1.365 64.297 63.100 -0.280 0.000 0.822 105 P CB 0.199 31.578 31.700 -0.535 0.000 0.784 106 W N 0.346 121.623 121.300 -0.039 0.000 2.350 106 W HA -0.096 4.572 4.660 0.012 0.000 0.289 106 W C 1.565 178.072 176.519 -0.021 0.000 1.215 106 W CA 1.071 58.402 57.345 -0.025 0.000 1.236 106 W CB -1.047 28.400 29.460 -0.021 0.000 1.130 106 W HN 0.223 nan 8.180 nan 0.000 0.541 107 Q N -0.887 119.033 119.800 0.200 0.000 2.219 107 Q HA 0.240 4.589 4.340 0.014 0.000 0.209 107 Q C 1.455 177.486 176.000 0.051 0.000 0.854 107 Q CA 0.423 56.293 55.803 0.111 0.000 0.960 107 Q CB 0.590 29.392 28.738 0.107 0.000 1.116 107 Q HN 0.237 nan 8.270 nan 0.000 0.500 108 G N 2.100 110.911 108.800 0.019 0.000 2.187 108 G HA2 -0.328 3.640 3.960 0.014 0.000 0.261 108 G HA3 -0.328 3.640 3.960 0.014 0.000 0.261 108 G C 0.350 175.246 174.900 -0.008 0.000 1.000 108 G CA 0.893 45.987 45.100 -0.011 0.000 0.718 108 G HN 0.444 nan 8.290 nan 0.000 0.519 109 T N -2.599 111.957 114.554 0.003 0.000 2.948 109 T HA 0.834 5.192 4.350 0.014 0.000 0.285 109 T C -0.058 174.638 174.700 -0.006 0.000 1.019 109 T CA -0.850 61.253 62.100 0.006 0.000 1.013 109 T CB 2.392 71.279 68.868 0.031 0.000 1.117 109 T HN 0.333 nan 8.240 nan 0.000 0.533 110 M N 1.040 120.643 119.600 0.006 0.000 2.433 110 M HA 0.483 4.972 4.480 0.014 0.000 0.290 110 M C -1.260 175.067 176.300 0.045 0.000 1.173 110 M CA -0.625 54.683 55.300 0.014 0.000 0.905 110 M CB 3.079 35.672 32.600 -0.011 0.000 1.692 110 M HN 0.766 nan 8.290 nan 0.000 0.462 111 T N 2.321 116.930 114.554 0.091 0.000 2.886 111 T HA 0.478 4.836 4.350 0.014 0.000 0.292 111 T C -1.230 173.523 174.700 0.088 0.000 1.012 111 T CA -0.597 61.562 62.100 0.098 0.000 0.982 111 T CB 1.907 70.871 68.868 0.160 0.000 1.018 111 T HN 0.500 nan 8.240 nan 0.000 0.451 112 L N 3.162 124.414 121.223 0.047 0.000 2.312 112 L HA 0.385 4.733 4.340 0.014 0.000 0.287 112 L C 1.207 178.116 176.870 0.066 0.000 1.091 112 L CA 0.623 55.488 54.840 0.042 0.000 0.846 112 L CB 0.236 42.294 42.059 -0.001 0.000 1.219 112 L HN 0.706 nan 8.230 nan 0.000 0.439 113 S N 3.284 119.032 115.700 0.080 0.000 2.395 113 S HA 0.147 4.626 4.470 0.014 0.000 0.225 113 S C 0.242 174.892 174.600 0.083 0.000 1.027 113 S CA 0.817 59.056 58.200 0.065 0.000 0.965 113 S CB 0.055 63.282 63.200 0.046 0.000 0.812 113 S HN 0.584 nan 8.310 nan 0.000 0.482 114 K N 0.251 120.722 120.400 0.118 0.000 2.523 114 K HA 0.550 4.878 4.320 0.014 0.000 0.257 114 K C -1.414 175.314 176.600 0.212 0.000 0.932 114 K CA -0.301 56.071 56.287 0.141 0.000 0.812 114 K CB 2.273 34.857 32.500 0.139 0.000 1.326 114 K HN -0.001 nan 8.250 nan 0.000 0.433 115 S N 1.293 117.114 115.700 0.202 0.000 2.626 115 S HA 0.495 4.973 4.470 0.014 0.000 0.275 115 S C -1.465 173.222 174.600 0.144 0.000 1.175 115 S CA -0.458 57.910 58.200 0.278 0.000 0.982 115 S CB 1.056 64.484 63.200 0.379 0.000 1.093 115 S HN 0.604 nan 8.310 nan 0.000 0.472 116 T N 1.143 115.731 114.554 0.057 0.000 2.909 116 T HA 0.795 5.153 4.350 0.014 0.000 0.299 116 T C -0.688 173.995 174.700 -0.029 0.000 1.073 116 T CA -0.679 61.439 62.100 0.030 0.000 0.999 116 T CB 1.110 69.992 68.868 0.023 0.000 1.098 116 T HN 0.632 nan 8.240 nan 0.000 0.477 117 c N 2.193 120.795 118.600 0.004 0.000 2.698 117 c HA 0.808 5.386 4.570 0.014 0.000 0.309 117 c C -0.734 173.374 174.090 0.029 0.000 1.186 117 c CA -0.839 55.489 56.329 -0.002 0.000 1.474 117 c CB 1.741 44.263 42.510 0.019 0.000 2.020 117 c HN 1.110 nan 8.230 nan 0.000 0.474 118 Q N 1.022 120.853 119.800 0.051 0.000 2.394 118 Q HA 0.562 4.910 4.340 0.014 0.000 0.273 118 Q C -1.520 174.539 176.000 0.098 0.000 1.089 118 Q CA -0.618 55.222 55.803 0.061 0.000 0.812 118 Q CB 1.651 30.416 28.738 0.045 0.000 1.353 118 Q HN 0.552 nan 8.270 nan 0.000 0.438 119 D N 1.277 121.723 120.400 0.077 0.000 2.378 119 D HA 0.245 4.893 4.640 0.014 0.000 0.238 119 D C 0.203 176.594 176.300 0.152 0.000 1.180 119 D CA 0.298 54.351 54.000 0.089 0.000 0.895 119 D CB 0.744 41.577 40.800 0.055 0.000 1.192 119 D HN 0.703 nan 8.370 nan 0.000 0.438 120 A N 0.000 122.927 122.820 0.178 0.000 2.254 120 A HA 0.000 4.328 4.320 0.014 0.000 0.244 120 A CA 0.000 52.215 52.037 0.297 0.000 0.836 120 A CB 0.000 19.129 19.000 0.214 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486