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 3k12_1_E DATA FIRST_RESID 4 DATA SEQUENCE HIERFEVVKR RAEXALHGNT VYIGGQVADD PSGDIQDQTR QILENIDRLL DATA SEQUENCE QSVGSDRGQV LSVRILLAHR EDYAGLNQVW DQWFPEGRAP TRACSLAELI DATA SEQUENCE DPRWRVEXIV VAARE 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.392 175.328 0.106 0.000 0.993 4 H CA 0.000 56.095 56.048 0.079 0.000 1.023 4 H CB 0.000 29.785 29.762 0.037 0.000 1.292 5 I N 1.778 122.484 120.570 0.226 0.000 2.496 5 I HA 0.106 4.276 4.170 0.000 0.000 0.285 5 I C -0.095 176.080 176.117 0.096 0.000 1.080 5 I CA 0.421 61.814 61.300 0.156 0.000 1.404 5 I CB 0.601 38.642 38.000 0.068 0.000 1.403 5 I HN 0.341 nan 8.210 nan 0.000 0.539 6 E N 6.712 126.975 120.200 0.105 0.000 2.191 6 E HA 0.536 4.886 4.350 0.000 0.000 0.278 6 E C -0.769 175.756 176.600 -0.124 0.000 0.972 6 E CA -0.822 55.557 56.400 -0.035 0.000 0.804 6 E CB 1.733 31.472 29.700 0.066 0.000 1.110 6 E HN 0.462 nan 8.360 nan 0.000 0.394 7 R N 2.042 122.294 120.500 -0.413 0.000 2.803 7 R HA 0.567 4.907 4.340 0.000 0.000 0.276 7 R C -1.129 174.755 176.300 -0.694 0.000 0.978 7 R CA -0.745 55.173 56.100 -0.303 0.000 0.939 7 R CB 1.343 31.566 30.300 -0.128 0.000 1.179 7 R HN 0.355 nan 8.270 nan 0.000 0.472 8 F N 0.243 120.215 119.950 0.038 0.000 2.556 8 F HA 0.252 4.779 4.527 -0.000 0.000 0.314 8 F C -0.110 175.706 175.800 0.027 0.000 1.106 8 F CA -0.903 57.116 58.000 0.032 0.000 0.911 8 F CB 1.941 40.962 39.000 0.035 0.000 1.190 8 F HN 0.562 nan 8.300 nan 0.000 0.448 9 E N 0.708 121.006 120.200 0.165 0.000 2.291 9 E HA -0.115 4.235 4.350 0.000 0.000 0.181 9 E C -1.379 175.259 176.600 0.064 0.000 1.480 9 E CA -0.054 56.407 56.400 0.102 0.000 0.674 9 E CB -0.987 28.775 29.700 0.104 0.000 1.108 9 E HN 0.243 nan 8.360 nan 0.000 0.357 10 V N 1.141 121.074 119.914 0.032 0.000 2.435 10 V HA 0.622 4.742 4.120 0.000 0.000 0.290 10 V C 0.699 176.799 176.094 0.010 0.000 1.030 10 V CA -0.431 61.877 62.300 0.013 0.000 0.881 10 V CB 1.579 33.392 31.823 -0.017 0.000 0.983 10 V HN 0.315 nan 8.190 nan 0.000 0.445 11 V N 2.005 121.926 119.914 0.012 0.000 3.156 11 V HA 0.576 4.696 4.120 0.000 0.000 0.310 11 V C 0.938 177.036 176.094 0.007 0.000 1.234 11 V CA -0.897 61.410 62.300 0.010 0.000 1.065 11 V CB 1.793 33.627 31.823 0.018 0.000 1.088 11 V HN 0.571 nan 8.190 nan 0.000 0.451 12 K N -0.491 119.913 120.400 0.006 0.000 2.074 12 K HA -0.186 4.134 4.320 0.000 0.000 0.209 12 K C 2.214 178.818 176.600 0.006 0.000 1.048 12 K CA 2.399 58.688 56.287 0.003 0.000 0.926 12 K CB -0.198 32.305 32.500 0.004 0.000 0.713 12 K HN 0.666 nan 8.250 nan 0.000 0.444 13 R N 0.878 121.386 120.500 0.013 0.000 2.115 13 R HA -0.057 4.283 4.340 0.000 0.000 0.226 13 R C 0.356 176.666 176.300 0.016 0.000 1.100 13 R CA 0.862 56.972 56.100 0.017 0.000 0.980 13 R CB 0.296 30.611 30.300 0.026 0.000 0.875 13 R HN 0.137 nan 8.270 nan 0.000 0.445 14 R N -1.833 118.678 120.500 0.017 0.000 2.753 14 R HA 0.367 4.707 4.340 0.000 0.000 0.272 14 R C -2.015 174.299 176.300 0.024 0.000 1.034 14 R CA -0.507 55.605 56.100 0.019 0.000 0.869 14 R CB 0.690 31.005 30.300 0.025 0.000 1.264 14 R HN 0.007 nan 8.270 nan 0.000 0.481 15 A N 1.916 124.754 122.820 0.029 0.000 2.309 15 A HA 0.430 4.750 4.320 0.000 0.000 0.298 15 A C 0.067 177.692 177.584 0.069 0.000 1.165 15 A CA -0.621 51.446 52.037 0.049 0.000 0.821 15 A CB 0.630 19.662 19.000 0.053 0.000 1.102 15 A HN 0.682 nan 8.150 nan 0.000 0.500 19 L N 2.718 124.165 121.223 0.373 0.000 2.322 19 L HA 0.683 5.023 4.340 0.000 0.000 0.281 19 L C -0.291 176.785 176.870 0.344 0.000 1.014 19 L CA 0.023 55.069 54.840 0.342 0.000 0.815 19 L CB 1.209 43.473 42.059 0.342 0.000 1.247 19 L HN 0.800 nan 8.230 nan 0.000 0.421 20 H N 5.268 124.471 119.070 0.222 0.000 2.991 20 H HA 0.453 5.010 4.556 0.001 0.000 0.304 20 H C 0.554 175.960 175.328 0.131 0.000 1.040 20 H CA 0.090 56.241 56.048 0.172 0.000 1.410 20 H CB 0.840 30.725 29.762 0.205 0.000 1.529 20 H HN 0.951 nan 8.280 nan 0.000 0.509 21 G N 5.208 113.975 108.800 -0.055 0.000 2.620 21 G HA2 -0.419 3.541 3.960 0.000 0.000 0.315 21 G HA3 -0.419 3.541 3.960 0.000 0.000 0.315 21 G C 0.607 175.488 174.900 -0.031 0.000 1.179 21 G CA 0.683 45.718 45.100 -0.108 0.000 0.971 21 G HN 0.602 nan 8.290 nan 0.000 0.544 22 N N 1.629 120.297 118.700 -0.053 0.000 2.234 22 N HA 0.294 5.034 4.740 0.000 0.000 0.227 22 N C -0.265 175.230 175.510 -0.025 0.000 1.151 22 N CA 0.715 53.750 53.050 -0.026 0.000 0.865 22 N CB 0.773 39.240 38.487 -0.033 0.000 1.066 22 N HN 0.496 nan 8.380 nan 0.000 0.515 23 T N 0.320 114.872 114.554 -0.004 0.000 2.797 23 T HA 0.466 4.816 4.350 0.000 0.000 0.279 23 T C 0.049 174.738 174.700 -0.019 0.000 0.991 23 T CA -0.415 61.660 62.100 -0.041 0.000 0.979 23 T CB 2.408 71.272 68.868 -0.006 0.000 0.943 23 T HN -0.298 nan 8.240 nan 0.000 0.444 24 V N 3.924 123.744 119.914 -0.157 0.000 2.459 24 V HA 0.452 4.572 4.120 0.000 0.000 0.295 24 V C -1.183 174.748 176.094 -0.272 0.000 1.029 24 V CA -0.896 61.356 62.300 -0.080 0.000 0.874 24 V CB 0.893 32.683 31.823 -0.055 0.000 0.985 24 V HN 0.819 nan 8.190 nan 0.000 0.438 25 Y N 4.634 124.980 120.300 0.076 0.000 2.341 25 Y HA 0.662 5.211 4.550 -0.000 0.000 0.338 25 Y C 0.049 175.984 175.900 0.059 0.000 0.965 25 Y CA -0.563 57.575 58.100 0.064 0.000 1.108 25 Y CB 1.701 40.200 38.460 0.065 0.000 1.180 25 Y HN 0.443 nan 8.280 nan 0.000 0.458 26 I N 3.022 123.680 120.570 0.146 0.000 2.406 26 I HA 0.466 4.636 4.170 0.000 0.000 0.290 26 I C 0.743 176.914 176.117 0.090 0.000 0.999 26 I CA -0.575 60.786 61.300 0.102 0.000 1.124 26 I CB 1.654 39.687 38.000 0.054 0.000 1.289 26 I HN 0.793 nan 8.210 nan 0.000 0.441 27 G N 3.635 112.480 108.800 0.074 0.000 2.553 27 G HA2 0.377 4.337 3.960 0.000 0.000 0.278 27 G HA3 0.377 4.337 3.960 0.000 0.000 0.278 27 G C 0.344 175.248 174.900 0.008 0.000 1.349 27 G CA -0.498 44.631 45.100 0.047 0.000 1.037 27 G HN 0.763 nan 8.290 nan 0.000 0.508 28 G N -0.424 108.367 108.800 -0.015 0.000 2.202 28 G HA2 0.381 4.341 3.960 0.000 0.000 0.251 28 G HA3 0.381 4.341 3.960 0.000 0.000 0.251 28 G C -0.095 174.732 174.900 -0.122 0.000 1.219 28 G CA 0.017 45.078 45.100 -0.066 0.000 0.943 28 G HN 0.324 nan 8.290 nan 0.000 0.465 29 Q N 0.602 120.319 119.800 -0.137 0.000 2.322 29 Q HA 0.507 4.847 4.340 0.000 0.000 0.265 29 Q C 0.122 175.957 176.000 -0.275 0.000 0.985 29 Q CA -0.635 55.067 55.803 -0.169 0.000 0.849 29 Q CB 2.027 30.707 28.738 -0.096 0.000 1.274 29 Q HN 0.620 nan 8.270 nan 0.000 0.449 30 V N -1.580 118.097 119.914 -0.395 0.000 3.141 30 V HA 0.958 5.079 4.120 0.000 0.000 0.312 30 V C -0.364 175.522 176.094 -0.348 0.000 1.157 30 V CA -1.402 60.553 62.300 -0.574 0.000 1.041 30 V CB 1.667 32.650 31.823 -1.400 0.000 1.071 30 V HN 0.750 nan 8.190 nan 0.000 0.441 31 A N 0.790 123.458 122.820 -0.252 0.000 2.450 31 A HA 0.363 4.683 4.320 0.000 0.000 0.255 31 A C 0.834 178.406 177.584 -0.019 0.000 1.096 31 A CA -0.007 51.981 52.037 -0.081 0.000 0.778 31 A CB -0.197 18.803 19.000 0.000 0.000 1.031 31 A HN 0.951 nan 8.150 nan 0.000 0.494 32 D N 0.635 121.034 120.400 -0.003 0.000 2.149 32 D HA -0.110 4.530 4.640 0.000 0.000 0.198 32 D C -0.002 176.344 176.300 0.077 0.000 0.990 32 D CA 1.684 55.707 54.000 0.039 0.000 0.839 32 D CB 0.234 41.050 40.800 0.025 0.000 0.948 32 D HN 0.654 nan 8.370 nan 0.000 0.460 33 D N -0.358 120.083 120.400 0.068 0.000 2.446 33 D HA 0.127 4.767 4.640 0.000 0.000 0.251 33 D C -2.262 174.095 176.300 0.095 0.000 1.137 33 D CA -2.090 51.957 54.000 0.078 0.000 0.890 33 D CB 1.640 42.472 40.800 0.053 0.000 1.071 33 D HN -0.058 nan 8.370 nan 0.000 0.528 34 P HA 0.054 nan 4.420 nan 0.000 0.253 34 P C 0.737 178.106 177.300 0.116 0.000 1.459 34 P CA 0.019 63.223 63.100 0.173 0.000 0.908 34 P CB -0.042 31.854 31.700 0.328 0.000 1.470 35 S N -1.747 114.001 115.700 0.081 0.000 2.515 35 S HA 0.095 4.565 4.470 0.000 0.000 0.231 35 S C 1.255 175.887 174.600 0.053 0.000 0.987 35 S CA 0.173 58.408 58.200 0.058 0.000 0.936 35 S CB -0.806 62.420 63.200 0.043 0.000 0.766 35 S HN 0.208 nan 8.310 nan 0.000 0.528 36 G N 1.620 110.455 108.800 0.059 0.000 2.557 36 G HA2 0.489 4.449 3.960 0.000 0.000 0.292 36 G HA3 0.489 4.449 3.960 0.000 0.000 0.292 36 G C -0.563 174.370 174.900 0.055 0.000 1.237 36 G CA -0.350 44.779 45.100 0.049 0.000 0.978 36 G HN 0.451 nan 8.290 nan 0.000 0.498 37 D N -1.353 119.074 120.400 0.046 0.000 2.433 37 D HA 0.103 4.743 4.640 0.000 0.000 0.255 37 D C 1.500 177.831 176.300 0.053 0.000 1.226 37 D CA -0.843 53.187 54.000 0.050 0.000 1.015 37 D CB 0.646 41.469 40.800 0.038 0.000 1.091 37 D HN 0.145 nan 8.370 nan 0.000 0.527 38 I N -0.363 120.242 120.570 0.058 0.000 2.264 38 I HA -0.277 3.893 4.170 0.000 0.000 0.248 38 I C 1.951 178.085 176.117 0.028 0.000 1.111 38 I CA 1.784 63.117 61.300 0.054 0.000 1.382 38 I CB -0.534 37.505 38.000 0.066 0.000 1.060 38 I HN 0.346 nan 8.210 nan 0.000 0.418 39 Q N 0.036 119.851 119.800 0.025 0.000 2.079 39 Q HA -0.225 4.115 4.340 0.000 0.000 0.200 39 Q C 1.983 177.984 176.000 0.003 0.000 0.974 39 Q CA 2.057 57.869 55.803 0.014 0.000 0.840 39 Q CB -0.411 28.342 28.738 0.025 0.000 0.898 39 Q HN 0.647 nan 8.270 nan 0.000 0.430 40 D N -0.091 120.318 120.400 0.015 0.000 2.097 40 D HA -0.168 4.472 4.640 0.000 0.000 0.197 40 D C 1.767 178.065 176.300 -0.004 0.000 0.984 40 D CA 1.171 55.178 54.000 0.012 0.000 0.826 40 D CB 0.128 40.943 40.800 0.025 0.000 0.973 40 D HN 0.219 nan 8.370 nan 0.000 0.460 41 Q N -0.651 119.152 119.800 0.005 0.000 2.124 41 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 41 Q C 2.186 178.154 176.000 -0.054 0.000 0.977 41 Q CA 1.635 57.434 55.803 -0.006 0.000 0.850 41 Q CB -0.129 28.627 28.738 0.029 0.000 0.901 41 Q HN 0.335 nan 8.270 nan 0.000 0.429 42 T N 0.793 115.308 114.554 -0.064 0.000 2.708 42 T HA -0.128 4.222 4.350 0.000 0.000 0.266 42 T C 1.769 176.315 174.700 -0.256 0.000 1.037 42 T CA 1.083 63.107 62.100 -0.126 0.000 1.146 42 T CB -0.124 68.691 68.868 -0.088 0.000 0.865 42 T HN 0.252 nan 8.240 nan 0.000 0.435 43 R N 0.846 121.211 120.500 -0.224 0.000 2.081 43 R HA -0.066 4.274 4.340 0.000 0.000 0.235 43 R C 2.776 178.972 176.300 -0.172 0.000 1.131 43 R CA 1.273 57.207 56.100 -0.276 0.000 0.960 43 R CB -0.264 30.010 30.300 -0.042 0.000 0.856 43 R HN 0.531 nan 8.270 nan 0.000 0.436 44 Q N 0.396 120.141 119.800 -0.091 0.000 2.061 44 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 44 Q C 2.206 178.156 176.000 -0.083 0.000 0.984 44 Q CA 1.506 57.277 55.803 -0.053 0.000 0.846 44 Q CB -0.157 28.561 28.738 -0.033 0.000 0.902 44 Q HN 0.381 nan 8.270 nan 0.000 0.421 45 I N 0.413 120.908 120.570 -0.125 0.000 2.179 45 I HA -0.294 3.876 4.170 0.000 0.000 0.242 45 I C 2.153 178.184 176.117 -0.143 0.000 1.088 45 I CA 1.060 62.284 61.300 -0.126 0.000 1.357 45 I CB -0.177 37.746 38.000 -0.128 0.000 1.051 45 I HN 0.194 nan 8.210 nan 0.000 0.409 46 L N 0.131 121.184 121.223 -0.283 0.000 2.093 46 L HA -0.184 4.156 4.340 0.000 0.000 0.208 46 L C 2.432 179.269 176.870 -0.055 0.000 1.085 46 L CA 1.330 55.953 54.840 -0.362 0.000 0.755 46 L CB -0.518 40.831 42.059 -1.183 0.000 0.904 46 L HN 0.261 nan 8.230 nan 0.000 0.435 47 E N -0.194 120.009 120.200 0.006 0.000 2.150 47 E HA -0.210 4.140 4.350 0.000 0.000 0.193 47 E C 1.734 178.367 176.600 0.055 0.000 0.985 47 E CA 1.023 57.500 56.400 0.128 0.000 0.814 47 E CB -0.090 29.691 29.700 0.135 0.000 0.752 47 E HN 0.396 nan 8.360 nan 0.000 0.466 48 N N 1.049 119.754 118.700 0.008 0.000 2.188 48 N HA -0.109 4.631 4.740 0.000 0.000 0.184 48 N C 1.672 177.186 175.510 0.006 0.000 1.018 48 N CA 0.811 53.862 53.050 0.001 0.000 0.858 48 N CB -0.000 38.475 38.487 -0.019 0.000 0.989 48 N HN 0.073 nan 8.380 nan 0.000 0.426 49 I N 0.459 121.033 120.570 0.007 0.000 2.208 49 I HA -0.271 3.899 4.170 0.000 0.000 0.245 49 I C 1.614 177.756 176.117 0.040 0.000 1.097 49 I CA 1.079 62.394 61.300 0.024 0.000 1.363 49 I CB -0.329 37.692 38.000 0.036 0.000 1.051 49 I HN 0.192 nan 8.210 nan 0.000 0.413 50 D N 0.833 121.274 120.400 0.069 0.000 2.106 50 D HA -0.188 4.452 4.640 0.000 0.000 0.191 50 D C 2.352 178.661 176.300 0.015 0.000 0.997 50 D CA 1.395 55.430 54.000 0.058 0.000 0.834 50 D CB -0.253 40.591 40.800 0.074 0.000 0.956 50 D HN 0.322 nan 8.370 nan 0.000 0.448 51 R N 0.092 120.599 120.500 0.012 0.000 2.081 51 R HA -0.057 4.283 4.340 0.000 0.000 0.235 51 R C 2.652 178.935 176.300 -0.029 0.000 1.131 51 R CA 0.616 56.712 56.100 -0.007 0.000 0.960 51 R CB -0.367 29.934 30.300 0.001 0.000 0.856 51 R HN 0.228 nan 8.270 nan 0.000 0.436 52 L N 0.538 121.744 121.223 -0.028 0.000 2.027 52 L HA -0.188 4.152 4.340 0.000 0.000 0.206 52 L C 2.420 179.230 176.870 -0.100 0.000 1.074 52 L CA 1.227 56.031 54.840 -0.061 0.000 0.745 52 L CB -0.435 41.606 42.059 -0.030 0.000 0.898 52 L HN 0.181 nan 8.230 nan 0.000 0.433 53 L N -0.773 120.415 121.223 -0.058 0.000 2.012 53 L HA -0.272 4.068 4.340 0.000 0.000 0.210 53 L C 2.657 179.478 176.870 -0.080 0.000 1.073 53 L CA 1.433 56.235 54.840 -0.064 0.000 0.748 53 L CB -0.541 41.508 42.059 -0.018 0.000 0.891 53 L HN 0.320 nan 8.230 nan 0.000 0.431 54 Q N -0.411 119.354 119.800 -0.060 0.000 2.170 54 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 54 Q C 2.379 178.331 176.000 -0.080 0.000 0.976 54 Q CA 1.730 57.498 55.803 -0.057 0.000 0.858 54 Q CB -0.158 28.556 28.738 -0.039 0.000 0.907 54 Q HN 0.606 nan 8.270 nan 0.000 0.433 55 S N -0.177 115.455 115.700 -0.113 0.000 2.447 55 S HA -0.081 4.389 4.470 0.000 0.000 0.233 55 S C 1.648 176.119 174.600 -0.216 0.000 1.006 55 S CA 1.004 59.117 58.200 -0.146 0.000 0.957 55 S CB -0.136 62.969 63.200 -0.160 0.000 0.773 55 S HN 0.312 nan 8.310 nan 0.000 0.507 56 V N -3.045 116.722 119.914 -0.245 0.000 3.214 56 V HA 0.738 4.858 4.120 0.000 0.000 0.330 56 V C 1.169 177.202 176.094 -0.101 0.000 1.403 56 V CA -0.123 62.046 62.300 -0.218 0.000 1.143 56 V CB -0.775 30.861 31.823 -0.312 0.000 1.098 56 V HN 0.729 nan 8.190 nan 0.000 0.463 57 G N 0.214 108.967 108.800 -0.079 0.000 2.137 57 G HA2 -0.250 3.710 3.960 0.000 0.000 0.237 57 G HA3 -0.250 3.710 3.960 0.000 0.000 0.237 57 G C 0.139 175.013 174.900 -0.042 0.000 1.002 57 G CA 0.590 45.662 45.100 -0.047 0.000 0.702 57 G HN 1.067 nan 8.290 nan 0.000 0.515 58 S N -0.526 115.144 115.700 -0.051 0.000 2.768 58 S HA 0.814 5.284 4.470 0.000 0.000 0.300 58 S C -0.172 174.412 174.600 -0.027 0.000 1.122 58 S CA 0.616 58.794 58.200 -0.036 0.000 0.995 58 S CB 1.486 64.662 63.200 -0.040 0.000 1.195 58 S HN 1.012 nan 8.310 nan 0.000 0.547 59 D N -1.434 118.960 120.400 -0.010 0.000 2.713 59 D HA 0.254 4.894 4.640 0.000 0.000 0.306 59 D C 0.062 176.385 176.300 0.039 0.000 1.299 59 D CA -0.792 53.208 54.000 0.001 0.000 0.823 59 D CB 0.262 41.054 40.800 -0.014 0.000 1.353 59 D HN 0.516 nan 8.370 nan 0.000 0.447 60 R N -0.483 120.051 120.500 0.056 0.000 2.339 60 R HA 0.188 4.528 4.340 0.000 0.000 0.199 60 R C 1.156 177.580 176.300 0.206 0.000 1.018 60 R CA 0.896 57.092 56.100 0.161 0.000 1.036 60 R CB -0.438 29.926 30.300 0.107 0.000 0.899 60 R HN 0.410 nan 8.270 nan 0.000 0.473 61 G N 0.288 109.142 108.800 0.089 0.000 2.985 61 G HA2 -0.073 3.887 3.960 0.000 0.000 0.209 61 G HA3 -0.073 3.887 3.960 0.000 0.000 0.209 61 G C 0.741 175.657 174.900 0.026 0.000 1.165 61 G CA -0.246 44.891 45.100 0.061 0.000 0.776 61 G HN 0.369 nan 8.290 nan 0.000 0.541 62 Q N 0.260 120.076 119.800 0.026 0.000 2.135 62 Q HA 0.248 4.588 4.340 0.000 0.000 0.231 62 Q C -0.404 175.589 176.000 -0.013 0.000 0.817 62 Q CA -0.249 55.551 55.803 -0.004 0.000 1.073 62 Q CB 1.860 30.592 28.738 -0.010 0.000 1.176 62 Q HN 0.206 nan 8.270 nan 0.000 0.478 63 V N 1.174 121.084 119.914 -0.007 0.000 2.649 63 V HA 0.119 4.239 4.120 0.000 0.000 0.292 63 V C 1.088 177.147 176.094 -0.058 0.000 1.055 63 V CA 0.187 62.475 62.300 -0.021 0.000 1.023 63 V CB 1.373 33.202 31.823 0.010 0.000 0.992 63 V HN 0.362 nan 8.190 nan 0.000 0.480 64 L N 2.524 123.717 121.223 -0.051 0.000 2.433 64 L HA 0.257 4.597 4.340 0.000 0.000 0.200 64 L C 0.789 177.641 176.870 -0.030 0.000 1.059 64 L CA 0.563 55.373 54.840 -0.049 0.000 0.835 64 L CB 0.424 42.448 42.059 -0.058 0.000 1.076 64 L HN 0.797 nan 8.230 nan 0.000 0.481 65 S N -0.769 114.921 115.700 -0.016 0.000 2.540 65 S HA 0.721 5.191 4.470 0.000 0.000 0.275 65 S C -0.953 173.673 174.600 0.043 0.000 1.123 65 S CA -0.667 57.539 58.200 0.010 0.000 0.907 65 S CB 2.476 65.678 63.200 0.003 0.000 1.081 65 S HN -0.162 nan 8.310 nan 0.000 0.476 66 V N 2.289 122.242 119.914 0.066 0.000 2.525 66 V HA 0.619 4.739 4.120 0.000 0.000 0.299 66 V C -0.292 175.803 176.094 0.002 0.000 1.034 66 V CA -0.689 61.661 62.300 0.083 0.000 0.863 66 V CB 1.670 33.641 31.823 0.247 0.000 0.999 66 V HN 0.977 nan 8.190 nan 0.000 0.423 67 R N 4.795 125.297 120.500 0.003 0.000 2.254 67 R HA 0.626 4.966 4.340 0.000 0.000 0.318 67 R C -1.010 175.269 176.300 -0.036 0.000 1.031 67 R CA -0.108 55.977 56.100 -0.024 0.000 0.905 67 R CB 0.563 30.860 30.300 -0.004 0.000 1.050 67 R HN 0.707 nan 8.270 nan 0.000 0.456 68 I N 6.737 127.266 120.570 -0.069 0.000 2.382 68 I HA 0.260 4.430 4.170 0.000 0.000 0.286 68 I C -0.551 175.538 176.117 -0.047 0.000 1.002 68 I CA -0.719 60.539 61.300 -0.070 0.000 1.135 68 I CB 1.361 39.280 38.000 -0.136 0.000 1.288 68 I HN 0.400 nan 8.210 nan 0.000 0.448 69 L N 7.070 128.275 121.223 -0.030 0.000 2.262 69 L HA 0.440 4.780 4.340 0.000 0.000 0.288 69 L C -0.552 176.309 176.870 -0.016 0.000 1.035 69 L CA -0.562 54.266 54.840 -0.020 0.000 0.820 69 L CB 1.219 43.274 42.059 -0.006 0.000 1.204 69 L HN 0.437 nan 8.230 nan 0.000 0.424 70 L N 2.942 124.154 121.223 -0.019 0.000 2.295 70 L HA 0.534 4.874 4.340 0.000 0.000 0.285 70 L C 0.954 177.782 176.870 -0.070 0.000 1.035 70 L CA 0.271 55.102 54.840 -0.016 0.000 0.806 70 L CB 1.708 43.782 42.059 0.026 0.000 1.214 70 L HN 0.658 nan 8.230 nan 0.000 0.426 71 A N 3.958 126.691 122.820 -0.145 0.000 1.929 71 A HA 0.054 4.374 4.320 0.000 0.000 0.216 71 A C 0.413 177.663 177.584 -0.556 0.000 1.176 71 A CA 0.994 52.795 52.037 -0.394 0.000 0.628 71 A CB -0.383 18.271 19.000 -0.576 0.000 0.816 71 A HN 0.739 nan 8.150 nan 0.000 0.444 72 H N -2.165 116.930 119.070 0.042 0.000 2.689 72 H HA 0.363 4.919 4.556 0.000 0.000 0.346 72 H C 0.579 175.930 175.328 0.038 0.000 1.037 72 H CA -0.611 55.457 56.048 0.033 0.000 1.234 72 H CB 1.629 31.412 29.762 0.035 0.000 1.572 72 H HN 0.219 nan 8.280 nan 0.000 0.524 73 R N 2.293 122.868 120.500 0.125 0.000 2.117 73 R HA -0.149 4.191 4.340 0.000 0.000 0.243 73 R C 1.699 178.067 176.300 0.112 0.000 1.143 73 R CA 1.888 58.029 56.100 0.069 0.000 0.968 73 R CB -0.024 30.287 30.300 0.018 0.000 0.863 73 R HN 0.719 nan 8.270 nan 0.000 0.444 74 E N -0.511 119.760 120.200 0.119 0.000 2.338 74 E HA -0.161 4.189 4.350 0.000 0.000 0.197 74 E C 0.324 176.998 176.600 0.124 0.000 1.007 74 E CA 1.127 57.589 56.400 0.103 0.000 0.849 74 E CB -0.200 29.540 29.700 0.065 0.000 0.774 74 E HN 0.330 nan 8.360 nan 0.000 0.506 75 D N 0.031 120.523 120.400 0.154 0.000 2.349 75 D HA -0.044 4.596 4.640 0.000 0.000 0.224 75 D C 1.254 177.645 176.300 0.150 0.000 1.029 75 D CA 0.119 54.203 54.000 0.140 0.000 0.879 75 D CB -0.307 40.586 40.800 0.155 0.000 0.906 75 D HN 0.216 nan 8.370 nan 0.000 0.528 76 Y N 1.972 122.289 120.300 0.029 0.000 2.181 76 Y HA -0.222 4.328 4.550 -0.001 0.000 0.288 76 Y C 2.216 178.125 175.900 0.016 0.000 1.146 76 Y CA 1.603 59.709 58.100 0.009 0.000 1.164 76 Y CB -0.325 38.134 38.460 -0.001 0.000 0.982 76 Y HN -0.016 nan 8.280 nan 0.000 0.515 77 A N -0.116 122.713 122.820 0.015 0.000 1.902 77 A HA -0.099 4.221 4.320 0.000 0.000 0.217 77 A C 2.517 180.063 177.584 -0.064 0.000 1.181 77 A CA 1.744 53.738 52.037 -0.072 0.000 0.623 77 A CB -1.650 17.360 19.000 0.018 0.000 0.818 77 A HN 0.572 nan 8.150 nan 0.000 0.443 78 G N -0.195 108.599 108.800 -0.010 0.000 2.408 78 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 78 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 78 G C 1.502 176.400 174.900 -0.003 0.000 1.150 78 G CA 1.150 46.254 45.100 0.006 0.000 0.776 78 G HN 0.553 nan 8.290 nan 0.000 0.542 79 L N 1.187 122.396 121.223 -0.023 0.000 2.012 79 L HA -0.039 4.301 4.340 0.000 0.000 0.210 79 L C 2.222 179.086 176.870 -0.010 0.000 1.073 79 L CA 2.083 56.910 54.840 -0.020 0.000 0.748 79 L CB -0.551 41.486 42.059 -0.036 0.000 0.891 79 L HN 0.067 nan 8.230 nan 0.000 0.431 80 N N -0.404 118.219 118.700 -0.128 0.000 2.244 80 N HA -0.214 4.526 4.740 0.000 0.000 0.183 80 N C 1.768 177.311 175.510 0.056 0.000 1.016 80 N CA 1.353 54.357 53.050 -0.076 0.000 0.866 80 N CB -0.311 37.996 38.487 -0.300 0.000 0.980 80 N HN 0.609 nan 8.380 nan 0.000 0.430 81 Q N 0.827 120.639 119.800 0.020 0.000 2.077 81 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 81 Q C 1.692 177.747 176.000 0.092 0.000 0.989 81 Q CA 1.650 57.483 55.803 0.049 0.000 0.853 81 Q CB 0.121 28.878 28.738 0.031 0.000 0.907 81 Q HN 0.101 nan 8.270 nan 0.000 0.418 82 V N -0.069 119.903 119.914 0.097 0.000 2.283 82 V HA -0.219 3.902 4.120 0.000 0.000 0.243 82 V C 1.987 178.181 176.094 0.168 0.000 1.039 82 V CA 1.713 64.080 62.300 0.112 0.000 1.016 82 V CB -1.061 30.777 31.823 0.025 0.000 0.650 82 V HN 0.633 nan 8.190 nan 0.000 0.449 83 W N 1.615 122.921 121.300 0.009 0.000 2.318 83 W HA -0.237 4.422 4.660 -0.002 0.000 0.313 83 W C 1.889 178.532 176.519 0.207 0.000 1.221 83 W CA 2.340 59.745 57.345 0.100 0.000 1.266 83 W CB -0.361 29.139 29.460 0.067 0.000 1.150 83 W HN 0.342 nan 8.180 nan 0.000 0.496 84 D N -0.320 120.290 120.400 0.351 0.000 2.348 84 D HA -0.125 4.515 4.640 0.000 0.000 0.216 84 D C 1.818 178.206 176.300 0.148 0.000 0.970 84 D CA 1.109 55.269 54.000 0.267 0.000 0.889 84 D CB -0.165 40.760 40.800 0.209 0.000 0.912 84 D HN 0.462 nan 8.370 nan 0.000 0.524 85 Q N -1.421 118.451 119.800 0.120 0.000 2.189 85 Q HA 0.034 4.374 4.340 0.000 0.000 0.223 85 Q C 1.591 177.598 176.000 0.012 0.000 0.828 85 Q CA -0.299 55.540 55.803 0.061 0.000 0.967 85 Q CB 0.473 29.241 28.738 0.050 0.000 1.139 85 Q HN 0.423 nan 8.270 nan 0.000 0.497 86 W N 0.862 122.004 121.300 -0.264 0.000 2.443 86 W HA 0.091 4.751 4.660 -0.001 0.000 0.296 86 W C -0.402 175.774 176.519 -0.572 0.000 1.202 86 W CA 0.525 57.562 57.345 -0.513 0.000 1.312 86 W CB 0.332 29.259 29.460 -0.889 0.000 1.120 86 W HN -0.065 nan 8.180 nan 0.000 0.536 87 F N 1.533 121.413 119.950 -0.116 0.000 2.378 87 F HA 0.324 4.852 4.527 0.002 0.000 0.325 87 F C -1.454 174.254 175.800 -0.153 0.000 1.097 87 F CA -2.291 55.613 58.000 -0.160 0.000 1.079 87 F CB -0.865 38.032 39.000 -0.172 0.000 1.240 87 F HN -0.301 nan 8.300 nan 0.000 0.519 88 P HA -0.027 nan 4.420 nan 0.000 0.270 88 P C -0.701 176.615 177.300 0.026 0.000 1.223 88 P CA -0.446 62.654 63.100 -0.000 0.000 0.785 88 P CB 0.329 32.025 31.700 -0.006 0.000 0.923 89 E N 1.312 121.513 120.200 0.001 0.000 2.868 89 E HA -0.002 4.348 4.350 0.000 0.000 0.246 89 E C 1.016 177.622 176.600 0.011 0.000 0.962 89 E CA 0.870 57.274 56.400 0.006 0.000 0.955 89 E CB -0.953 28.744 29.700 -0.005 0.000 0.903 89 E HN 0.773 nan 8.360 nan 0.000 0.524 90 G N 4.786 113.597 108.800 0.018 0.000 2.175 90 G HA2 -0.352 3.608 3.960 0.000 0.000 0.265 90 G HA3 -0.352 3.608 3.960 0.000 0.000 0.265 90 G C 0.752 175.652 174.900 -0.001 0.000 0.979 90 G CA 0.671 45.777 45.100 0.011 0.000 0.663 90 G HN 0.685 nan 8.290 nan 0.000 0.533 91 R N 0.070 120.570 120.500 -0.000 0.000 2.432 91 R HA 0.551 4.891 4.340 0.000 0.000 0.260 91 R C 1.376 177.609 176.300 -0.111 0.000 0.935 91 R CA 0.318 56.402 56.100 -0.026 0.000 1.080 91 R CB 0.575 30.877 30.300 0.003 0.000 1.155 91 R HN 0.527 nan 8.270 nan 0.000 0.531 92 A N 3.343 126.071 122.820 -0.153 0.000 2.531 92 A HA 0.199 4.519 4.320 0.000 0.000 0.236 92 A C -1.870 175.491 177.584 -0.372 0.000 1.062 92 A CA -0.870 50.861 52.037 -0.510 0.000 0.760 92 A CB -0.155 18.671 19.000 -0.291 0.000 0.995 92 A HN 0.015 nan 8.150 nan 0.000 0.501 93 P HA 0.215 nan 4.420 nan 0.000 0.274 93 P C 0.270 177.576 177.300 0.011 0.000 1.246 93 P CA -0.125 62.867 63.100 -0.179 0.000 0.795 93 P CB 0.241 31.843 31.700 -0.164 0.000 1.006 94 T N -0.432 114.126 114.554 0.008 0.000 2.903 94 T HA 0.312 4.662 4.350 0.000 0.000 0.314 94 T C 0.364 175.079 174.700 0.024 0.000 1.078 94 T CA -0.341 61.772 62.100 0.021 0.000 1.114 94 T CB 0.114 68.982 68.868 0.000 0.000 0.987 94 T HN 0.679 nan 8.240 nan 0.000 0.548 95 R N 0.239 120.718 120.500 -0.035 0.000 2.739 95 R HA 0.777 5.117 4.340 0.000 0.000 0.271 95 R C -1.774 174.451 176.300 -0.125 0.000 1.010 95 R CA -1.446 54.575 56.100 -0.133 0.000 0.897 95 R CB 1.684 31.740 30.300 -0.407 0.000 1.236 95 R HN 0.849 nan 8.270 nan 0.000 0.466 96 A N 0.985 123.729 122.820 -0.127 0.000 2.429 96 A HA 0.571 4.891 4.320 0.000 0.000 0.289 96 A C -1.426 176.099 177.584 -0.100 0.000 1.043 96 A CA -0.774 51.207 52.037 -0.092 0.000 0.722 96 A CB 1.620 20.587 19.000 -0.055 0.000 1.243 96 A HN 0.834 nan 8.150 nan 0.000 0.415 97 C N 3.253 122.500 119.300 -0.088 0.000 2.379 97 C HA 0.946 5.406 4.460 0.000 0.000 0.323 97 C C 0.316 175.268 174.990 -0.063 0.000 1.262 97 C CA 0.445 59.423 59.018 -0.066 0.000 1.581 97 C CB 0.368 28.095 27.740 -0.021 0.000 2.221 97 C HN 1.458 nan 8.230 nan 0.000 0.497 98 S N 5.317 120.983 115.700 -0.057 0.000 2.671 98 S HA 0.741 5.211 4.470 0.000 0.000 0.277 98 S C -1.229 173.338 174.600 -0.056 0.000 1.165 98 S CA -0.836 57.323 58.200 -0.068 0.000 0.822 98 S CB 0.676 63.842 63.200 -0.055 0.000 1.150 98 S HN 0.772 nan 8.310 nan 0.000 0.479 99 L N 1.211 122.399 121.223 -0.060 0.000 2.350 99 L HA 0.770 5.110 4.340 0.000 0.000 0.275 99 L C 0.269 177.115 176.870 -0.039 0.000 1.099 99 L CA -0.301 54.508 54.840 -0.050 0.000 0.808 99 L CB 1.138 43.167 42.059 -0.050 0.000 1.149 99 L HN 1.003 nan 8.230 nan 0.000 0.442 100 A N 2.280 125.076 122.820 -0.040 0.000 2.549 100 A HA 0.450 4.770 4.320 0.000 0.000 0.297 100 A C -1.070 176.495 177.584 -0.030 0.000 1.061 100 A CA -0.610 51.413 52.037 -0.024 0.000 0.690 100 A CB 1.554 20.549 19.000 -0.008 0.000 1.287 100 A HN 0.692 nan 8.150 nan 0.000 0.402 101 E N 1.819 122.010 120.200 -0.015 0.000 2.194 101 E HA 0.498 4.848 4.350 0.000 0.000 0.284 101 E C -0.896 175.716 176.600 0.020 0.000 1.035 101 E CA -0.234 56.159 56.400 -0.012 0.000 0.836 101 E CB 0.421 30.116 29.700 -0.008 0.000 1.070 101 E HN 0.557 nan 8.360 nan 0.000 0.401 102 L N 4.510 125.757 121.223 0.040 0.000 2.387 102 L HA 0.246 4.586 4.340 0.000 0.000 0.266 102 L C 1.540 178.446 176.870 0.060 0.000 1.059 102 L CA -1.111 53.810 54.840 0.135 0.000 0.801 102 L CB 0.594 42.830 42.059 0.296 0.000 1.223 102 L HN 0.630 nan 8.230 nan 0.000 0.456 103 I N -0.400 120.236 120.570 0.110 0.000 2.226 103 I HA -0.132 4.038 4.170 0.000 0.000 0.245 103 I C 0.885 176.787 176.117 -0.359 0.000 1.100 103 I CA 1.398 62.660 61.300 -0.062 0.000 1.374 103 I CB -0.687 37.359 38.000 0.076 0.000 1.057 103 I HN 0.653 nan 8.210 nan 0.000 0.413 104 D N 2.029 121.898 120.400 -0.885 0.000 2.329 104 D HA 0.147 4.787 4.640 0.000 0.000 0.232 104 D C -1.653 174.275 176.300 -0.621 0.000 1.088 104 D CA -2.127 51.254 54.000 -1.031 0.000 0.835 104 D CB 2.251 41.803 40.800 -2.081 0.000 1.078 104 D HN -0.007 nan 8.370 nan 0.000 0.495 105 P HA -0.097 nan 4.420 nan 0.000 0.223 105 P C 0.887 178.141 177.300 -0.077 0.000 1.144 105 P CA 0.620 63.638 63.100 -0.136 0.000 0.783 105 P CB 0.451 32.102 31.700 -0.082 0.000 0.771 106 R N -1.792 118.603 120.500 -0.174 0.000 2.193 106 R HA -0.006 4.334 4.340 0.000 0.000 0.213 106 R C 0.678 177.052 176.300 0.124 0.000 1.055 106 R CA 0.224 56.304 56.100 -0.034 0.000 0.995 106 R CB -0.186 30.082 30.300 -0.053 0.000 0.893 106 R HN 0.218 nan 8.270 nan 0.000 0.459 107 W N 1.728 123.044 121.300 0.028 0.000 2.303 107 W HA 0.148 4.809 4.660 0.001 0.000 0.318 107 W C 1.062 177.582 176.519 0.002 0.000 1.362 107 W CA -0.678 56.675 57.345 0.012 0.000 1.234 107 W CB 0.052 29.510 29.460 -0.003 0.000 1.248 107 W HN 0.034 nan 8.180 nan 0.000 0.546 108 R N 1.369 122.008 120.500 0.231 0.000 2.254 108 R HA 0.226 4.566 4.340 0.000 0.000 0.195 108 R C -0.032 176.311 176.300 0.072 0.000 0.957 108 R CA 0.220 56.403 56.100 0.138 0.000 1.024 108 R CB 0.676 31.070 30.300 0.157 0.000 0.952 108 R HN 0.203 nan 8.270 nan 0.000 0.484 109 V N 0.094 120.052 119.914 0.074 0.000 3.167 109 V HA 0.286 4.406 4.120 0.000 0.000 0.293 109 V C -1.792 174.282 176.094 -0.033 0.000 1.379 109 V CA -0.729 61.581 62.300 0.017 0.000 1.019 109 V CB 2.440 34.266 31.823 0.005 0.000 1.115 109 V HN 0.166 nan 8.190 nan 0.000 0.442 113 V N 5.780 125.726 119.914 0.054 0.000 2.656 113 V HA 0.615 4.735 4.120 0.000 0.000 0.307 113 V C -0.502 175.596 176.094 0.006 0.000 1.051 113 V CA -0.762 61.564 62.300 0.043 0.000 0.893 113 V CB 2.483 34.336 31.823 0.049 0.000 0.999 113 V HN 0.420 nan 8.190 nan 0.000 0.426 114 V N 3.240 123.128 119.914 -0.043 0.000 2.495 114 V HA 0.956 5.076 4.120 0.000 0.000 0.298 114 V C 0.233 176.243 176.094 -0.140 0.000 1.031 114 V CA -0.161 62.030 62.300 -0.182 0.000 0.871 114 V CB 1.468 33.167 31.823 -0.207 0.000 0.988 114 V HN 1.113 nan 8.190 nan 0.000 0.432 115 A N 3.439 126.152 122.820 -0.179 0.000 2.524 115 A HA 1.058 5.378 4.320 0.000 0.000 0.286 115 A C -0.573 176.940 177.584 -0.118 0.000 1.203 115 A CA -0.238 51.736 52.037 -0.105 0.000 0.736 115 A CB 1.847 20.814 19.000 -0.054 0.000 1.322 115 A HN 1.395 nan 8.150 nan 0.000 0.424 116 A N -0.136 122.641 122.820 -0.072 0.000 2.386 116 A HA 0.884 5.204 4.320 0.000 0.000 0.308 116 A C -0.300 177.258 177.584 -0.043 0.000 1.128 116 A CA -0.654 51.347 52.037 -0.060 0.000 0.789 116 A CB 1.214 20.185 19.000 -0.049 0.000 1.325 116 A HN 1.003 nan 8.150 nan 0.000 0.437 117 R N 1.202 121.681 120.500 -0.035 0.000 2.483 117 R HA 0.358 4.698 4.340 0.000 0.000 0.303 117 R C -0.524 175.763 176.300 -0.023 0.000 0.987 117 R CA -0.277 55.807 56.100 -0.027 0.000 0.881 117 R CB 1.285 31.570 30.300 -0.024 0.000 1.177 117 R HN 0.968 nan 8.270 nan 0.000 0.451 118 E N 0.000 120.187 120.200 -0.021 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 118 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440