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 3i5r_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAEGYQYRAL YDYKKEREED IDLHLGDILT VNKGSLVALG FSDGQEARPE DATA SEQUENCE EIGWLNGYNE TTGERGDFPG TYVEYIGRKK I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.021 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 3 A N 1.978 124.782 122.820 -0.027 0.000 2.278 3 A HA 0.420 4.754 4.320 0.024 0.000 0.212 3 A C 0.382 177.938 177.584 -0.048 0.000 1.213 3 A CA 0.274 52.293 52.037 -0.031 0.000 0.840 3 A CB -0.238 18.748 19.000 -0.023 0.000 0.866 3 A HN 0.686 nan 8.150 nan 0.000 0.489 4 E N -1.102 119.053 120.200 -0.076 0.000 2.312 4 E HA 0.563 4.928 4.350 0.024 0.000 0.267 4 E C -0.383 176.112 176.600 -0.175 0.000 0.894 4 E CA -0.811 55.513 56.400 -0.126 0.000 0.773 4 E CB 2.065 31.666 29.700 -0.165 0.000 1.241 4 E HN 0.232 nan 8.360 nan 0.000 0.432 5 G N 1.208 109.902 108.800 -0.178 0.000 2.591 5 G HA2 0.476 4.450 3.960 0.024 0.000 0.306 5 G HA3 0.476 4.450 3.960 0.024 0.000 0.306 5 G C -1.557 173.255 174.900 -0.147 0.000 1.334 5 G CA -0.449 44.576 45.100 -0.125 0.000 0.981 5 G HN 0.254 nan 8.290 nan 0.000 0.491 6 Y N 0.650 121.054 120.300 0.173 0.000 2.308 6 Y HA 0.404 4.968 4.550 0.024 0.000 0.329 6 Y C 0.962 176.875 175.900 0.022 0.000 1.111 6 Y CA -0.375 57.821 58.100 0.161 0.000 1.179 6 Y CB 1.437 40.087 38.460 0.316 0.000 1.201 6 Y HN 0.365 nan 8.280 nan 0.000 0.483 7 Q N 2.686 122.415 119.800 -0.119 0.000 2.274 7 Q HA 0.530 4.884 4.340 0.024 0.000 0.260 7 Q C -1.584 174.074 176.000 -0.571 0.000 0.974 7 Q CA -0.858 54.823 55.803 -0.203 0.000 0.876 7 Q CB 2.051 30.687 28.738 -0.170 0.000 1.297 7 Q HN 0.624 nan 8.270 nan 0.000 0.446 8 Y N -0.155 120.194 120.300 0.081 0.000 2.545 8 Y HA 0.506 5.069 4.550 0.021 0.000 0.348 8 Y C -0.452 175.450 175.900 0.003 0.000 1.002 8 Y CA -1.025 57.120 58.100 0.076 0.000 1.039 8 Y CB 2.087 40.649 38.460 0.170 0.000 1.271 8 Y HN 0.458 nan 8.280 nan 0.000 0.467 9 R N 1.514 122.102 120.500 0.146 0.000 2.534 9 R HA 0.846 5.200 4.340 0.024 0.000 0.301 9 R C -1.127 175.208 176.300 0.059 0.000 0.961 9 R CA -0.818 55.315 56.100 0.056 0.000 0.871 9 R CB 1.261 31.565 30.300 0.006 0.000 1.170 9 R HN 0.864 nan 8.270 nan 0.000 0.446 10 A N 4.929 127.762 122.820 0.021 0.000 2.454 10 A HA 0.223 4.557 4.320 0.024 0.000 0.260 10 A C 0.661 178.234 177.584 -0.019 0.000 1.106 10 A CA -0.333 51.726 52.037 0.036 0.000 0.780 10 A CB 0.240 19.261 19.000 0.034 0.000 1.044 10 A HN 0.910 nan 8.150 nan 0.000 0.498 11 L N 1.345 122.525 121.223 -0.071 0.000 2.513 11 L HA 0.187 4.541 4.340 0.024 0.000 0.222 11 L C -0.472 175.994 176.870 -0.672 0.000 1.096 11 L CA 0.487 55.090 54.840 -0.395 0.000 0.857 11 L CB -0.210 41.506 42.059 -0.572 0.000 1.026 11 L HN 0.755 nan 8.230 nan 0.000 0.469 12 Y N -1.661 118.635 120.300 -0.007 0.000 2.581 12 Y HA 0.352 4.916 4.550 0.023 0.000 0.345 12 Y C -0.420 175.553 175.900 0.122 0.000 1.036 12 Y CA -1.736 56.349 58.100 -0.024 0.000 1.042 12 Y CB 0.882 39.178 38.460 -0.274 0.000 1.289 12 Y HN -0.205 nan 8.280 nan 0.000 0.471 13 D N 0.915 121.479 120.400 0.272 0.000 2.372 13 D HA 0.104 4.758 4.640 0.024 0.000 0.243 13 D C -1.251 175.287 176.300 0.396 0.000 1.121 13 D CA 0.508 54.644 54.000 0.227 0.000 0.898 13 D CB 0.763 41.645 40.800 0.136 0.000 1.202 13 D HN 0.481 nan 8.370 nan 0.000 0.428 14 Y N -0.265 120.106 120.300 0.118 0.000 2.386 14 Y HA 0.410 4.973 4.550 0.022 0.000 0.334 14 Y C -0.541 175.342 175.900 -0.029 0.000 1.002 14 Y CA -0.893 57.251 58.100 0.072 0.000 1.068 14 Y CB 0.674 39.068 38.460 -0.109 0.000 1.203 14 Y HN 0.295 nan 8.280 nan 0.000 0.443 15 K N 5.810 125.851 120.400 -0.599 0.000 2.227 15 K HA 0.452 4.786 4.320 0.024 0.000 0.280 15 K C -0.310 175.765 176.600 -0.874 0.000 1.041 15 K CA -0.596 55.365 56.287 -0.544 0.000 0.905 15 K CB 0.090 32.430 32.500 -0.266 0.000 1.068 15 K HN 0.759 nan 8.250 nan 0.000 0.470 16 K N 0.491 120.586 120.400 -0.509 0.000 2.489 16 K HA 0.309 4.643 4.320 0.024 0.000 0.278 16 K C 0.651 177.129 176.600 -0.203 0.000 1.000 16 K CA 0.644 56.749 56.287 -0.303 0.000 1.012 16 K CB 0.925 33.391 32.500 -0.057 0.000 0.903 16 K HN 0.644 nan 8.250 nan 0.000 0.485 17 E N 3.839 124.004 120.200 -0.058 0.000 2.489 17 E HA 0.076 4.440 4.350 0.024 0.000 0.204 17 E C 0.322 176.921 176.600 -0.002 0.000 1.006 17 E CA -0.005 56.391 56.400 -0.006 0.000 0.936 17 E CB 0.425 30.184 29.700 0.099 0.000 1.002 17 E HN 0.733 nan 8.360 nan 0.000 0.488 18 R N -0.723 119.777 120.500 -0.001 0.000 2.739 18 R HA 0.223 4.577 4.340 0.024 0.000 0.271 18 R C 0.634 176.925 176.300 -0.015 0.000 1.010 18 R CA -0.188 55.894 56.100 -0.030 0.000 0.897 18 R CB 1.468 31.717 30.300 -0.085 0.000 1.236 18 R HN 0.064 nan 8.270 nan 0.000 0.466 19 E N 1.525 121.713 120.200 -0.021 0.000 2.118 19 E HA -0.245 4.119 4.350 0.024 0.000 0.195 19 E C 0.660 177.264 176.600 0.007 0.000 0.992 19 E CA 1.914 58.310 56.400 -0.006 0.000 0.804 19 E CB 0.347 30.041 29.700 -0.010 0.000 0.741 19 E HN 0.568 nan 8.360 nan 0.000 0.458 20 E N 1.213 121.409 120.200 -0.007 0.000 2.481 20 E HA -0.021 4.343 4.350 0.024 0.000 0.195 20 E C -0.325 176.305 176.600 0.050 0.000 1.047 20 E CA 0.107 56.513 56.400 0.008 0.000 0.867 20 E CB -0.073 29.610 29.700 -0.027 0.000 0.858 20 E HN 0.132 nan 8.360 nan 0.000 0.513 21 D N 0.092 120.534 120.400 0.069 0.000 2.358 21 D HA 0.237 4.891 4.640 0.024 0.000 0.244 21 D C 0.483 176.892 176.300 0.182 0.000 1.163 21 D CA -0.161 53.947 54.000 0.179 0.000 0.945 21 D CB 0.827 41.784 40.800 0.261 0.000 1.152 21 D HN 0.258 nan 8.370 nan 0.000 0.451 22 I N -2.248 118.477 120.570 0.258 0.000 2.693 22 I HA 0.421 4.605 4.170 0.024 0.000 0.303 22 I C -0.261 175.966 176.117 0.183 0.000 1.025 22 I CA -1.053 60.354 61.300 0.178 0.000 1.086 22 I CB 1.623 39.708 38.000 0.142 0.000 1.268 22 I HN -0.097 nan 8.210 nan 0.000 0.440 23 D N 4.987 125.416 120.400 0.048 0.000 2.414 23 D HA 0.370 5.024 4.640 0.024 0.000 0.242 23 D C -0.374 175.857 176.300 -0.115 0.000 1.129 23 D CA 0.400 54.354 54.000 -0.077 0.000 0.885 23 D CB 1.439 42.136 40.800 -0.172 0.000 1.198 23 D HN 0.391 nan 8.370 nan 0.000 0.437 24 L N 2.272 123.423 121.223 -0.121 0.000 2.334 24 L HA 0.412 4.766 4.340 0.024 0.000 0.273 24 L C -0.340 176.307 176.870 -0.371 0.000 1.013 24 L CA -0.852 53.899 54.840 -0.149 0.000 0.816 24 L CB 1.335 43.432 42.059 0.064 0.000 1.278 24 L HN 0.340 nan 8.230 nan 0.000 0.431 25 H N 1.243 120.345 119.070 0.054 0.000 2.637 25 H HA 0.365 4.936 4.556 0.026 0.000 0.363 25 H C -0.605 174.740 175.328 0.029 0.000 1.131 25 H CA -0.951 55.124 56.048 0.045 0.000 1.183 25 H CB 1.848 31.618 29.762 0.014 0.000 1.637 25 H HN 0.406 nan 8.280 nan 0.000 0.531 26 L N 2.284 123.584 121.223 0.129 0.000 2.678 26 L HA 0.156 4.511 4.340 0.024 0.000 0.285 26 L C 1.202 178.093 176.870 0.034 0.000 1.233 26 L CA 2.099 56.965 54.840 0.044 0.000 0.920 26 L CB -0.633 41.432 42.059 0.010 0.000 1.176 26 L HN 1.037 nan 8.230 nan 0.000 0.495 27 G N 2.280 111.082 108.800 0.004 0.000 2.213 27 G HA2 -0.258 3.716 3.960 0.024 0.000 0.236 27 G HA3 -0.258 3.716 3.960 0.024 0.000 0.236 27 G C 0.172 175.073 174.900 0.001 0.000 0.991 27 G CA 0.106 45.203 45.100 -0.005 0.000 0.629 27 G HN 0.749 nan 8.290 nan 0.000 0.517 28 D N 0.977 121.390 120.400 0.022 0.000 2.449 28 D HA 0.389 5.043 4.640 0.024 0.000 0.236 28 D C 0.836 177.122 176.300 -0.023 0.000 1.149 28 D CA 0.315 54.319 54.000 0.006 0.000 0.878 28 D CB 0.611 41.429 40.800 0.030 0.000 1.198 28 D HN 0.173 nan 8.370 nan 0.000 0.446 29 I N 2.629 123.179 120.570 -0.033 0.000 2.378 29 I HA 0.307 4.492 4.170 0.024 0.000 0.291 29 I C -0.043 176.054 176.117 -0.033 0.000 0.992 29 I CA -0.555 60.733 61.300 -0.020 0.000 1.154 29 I CB 0.877 38.873 38.000 -0.008 0.000 1.315 29 I HN 0.134 nan 8.210 nan 0.000 0.448 30 L N 5.303 126.529 121.223 0.006 0.000 2.342 30 L HA 0.617 4.971 4.340 0.024 0.000 0.271 30 L C 0.149 177.150 176.870 0.218 0.000 1.008 30 L CA -0.323 54.530 54.840 0.023 0.000 0.818 30 L CB 2.072 44.019 42.059 -0.187 0.000 1.296 30 L HN 0.458 nan 8.230 nan 0.000 0.427 31 T N 1.528 116.244 114.554 0.270 0.000 2.809 31 T HA 0.538 4.902 4.350 0.024 0.000 0.284 31 T C -0.584 174.344 174.700 0.379 0.000 0.992 31 T CA -0.423 61.864 62.100 0.311 0.000 0.957 31 T CB 1.588 70.603 68.868 0.245 0.000 0.942 31 T HN 0.188 nan 8.240 nan 0.000 0.439 32 V N 4.720 124.912 119.914 0.462 0.000 2.370 32 V HA 0.340 4.474 4.120 0.024 0.000 0.283 32 V C 0.649 176.940 176.094 0.328 0.000 1.023 32 V CA -1.133 61.430 62.300 0.438 0.000 0.857 32 V CB 1.378 33.536 31.823 0.557 0.000 0.985 32 V HN 0.798 nan 8.190 nan 0.000 0.443 33 N N 3.977 122.811 118.700 0.224 0.000 2.454 33 N HA -0.018 4.736 4.740 0.024 0.000 0.260 33 N C 1.238 176.834 175.510 0.144 0.000 1.218 33 N CA 0.237 53.363 53.050 0.127 0.000 0.904 33 N CB 0.841 39.388 38.487 0.100 0.000 1.065 33 N HN 0.781 nan 8.380 nan 0.000 0.462 34 K N 3.160 123.556 120.400 -0.006 0.000 2.103 34 K HA -0.141 4.193 4.320 0.024 0.000 0.207 34 K C 1.635 178.336 176.600 0.168 0.000 1.048 34 K CA 1.692 57.990 56.287 0.018 0.000 0.930 34 K CB -0.426 31.941 32.500 -0.222 0.000 0.716 34 K HN 0.702 nan 8.250 nan 0.000 0.444 35 G N 0.125 108.982 108.800 0.095 0.000 2.450 35 G HA2 -0.243 3.731 3.960 0.024 0.000 0.220 35 G HA3 -0.243 3.731 3.960 0.024 0.000 0.220 35 G C 1.423 176.392 174.900 0.116 0.000 1.130 35 G CA 1.039 46.194 45.100 0.091 0.000 0.760 35 G HN 0.349 nan 8.290 nan 0.000 0.557 36 S N 0.281 116.069 115.700 0.146 0.000 2.368 36 S HA 0.023 4.507 4.470 0.024 0.000 0.225 36 S C 2.217 176.920 174.600 0.172 0.000 1.030 36 S CA 0.740 59.028 58.200 0.146 0.000 0.999 36 S CB -0.174 63.123 63.200 0.162 0.000 0.844 36 S HN 0.318 nan 8.310 nan 0.000 0.459 37 L N 0.914 122.282 121.223 0.242 0.000 2.179 37 L HA 0.019 4.373 4.340 0.024 0.000 0.208 37 L C 2.246 179.218 176.870 0.170 0.000 1.096 37 L CA 0.522 55.512 54.840 0.251 0.000 0.779 37 L CB -0.652 41.574 42.059 0.278 0.000 0.922 37 L HN 0.197 nan 8.230 nan 0.000 0.443 38 V N 0.660 120.669 119.914 0.158 0.000 2.287 38 V HA -0.315 3.819 4.120 0.024 0.000 0.248 38 V C 2.837 178.949 176.094 0.030 0.000 1.053 38 V CA 1.953 64.303 62.300 0.084 0.000 1.027 38 V CB -0.884 30.989 31.823 0.084 0.000 0.646 38 V HN 0.486 nan 8.190 nan 0.000 0.447 39 A N -0.470 122.377 122.820 0.045 0.000 1.933 39 A HA -0.139 4.195 4.320 0.024 0.000 0.218 39 A C 2.140 179.711 177.584 -0.022 0.000 1.175 39 A CA 1.754 53.801 52.037 0.017 0.000 0.628 39 A CB -0.479 18.543 19.000 0.037 0.000 0.814 39 A HN 0.538 nan 8.150 nan 0.000 0.444 40 L N -1.602 119.613 121.223 -0.014 0.000 2.492 40 L HA 0.184 4.539 4.340 0.024 0.000 0.223 40 L C 1.601 178.196 176.870 -0.458 0.000 1.132 40 L CA 0.536 55.314 54.840 -0.103 0.000 0.850 40 L CB -0.198 41.955 42.059 0.157 0.000 0.966 40 L HN 0.592 nan 8.230 nan 0.000 0.454 41 G N -0.284 108.313 108.800 -0.338 0.000 2.149 41 G HA2 -0.295 3.679 3.960 0.024 0.000 0.235 41 G HA3 -0.295 3.679 3.960 0.024 0.000 0.235 41 G C 0.134 174.718 174.900 -0.527 0.000 1.018 41 G CA -0.137 44.712 45.100 -0.419 0.000 0.728 41 G HN 0.284 nan 8.290 nan 0.000 0.508 42 F N 0.972 120.914 119.950 -0.014 0.000 2.698 42 F HA 0.291 4.832 4.527 0.023 0.000 0.304 42 F C 1.890 177.647 175.800 -0.072 0.000 1.108 42 F CA 0.235 58.206 58.000 -0.048 0.000 1.263 42 F CB 0.609 39.569 39.000 -0.066 0.000 1.013 42 F HN 0.256 nan 8.300 nan 0.000 0.532 43 S N -1.428 114.327 115.700 0.092 0.000 2.593 43 S HA -0.055 4.429 4.470 0.024 0.000 0.217 43 S C 0.868 175.500 174.600 0.053 0.000 0.966 43 S CA 0.216 58.468 58.200 0.087 0.000 0.914 43 S CB -0.517 62.780 63.200 0.162 0.000 0.776 43 S HN 0.388 nan 8.310 nan 0.000 0.523 44 D N 0.393 120.811 120.400 0.030 0.000 2.561 44 D HA 0.366 5.020 4.640 0.024 0.000 0.232 44 D C 1.166 177.465 176.300 -0.001 0.000 1.198 44 D CA 0.256 54.267 54.000 0.019 0.000 0.826 44 D CB -0.251 40.557 40.800 0.013 0.000 0.992 44 D HN 0.452 nan 8.370 nan 0.000 0.490 45 G N 0.532 109.308 108.800 -0.039 0.000 2.428 45 G HA2 -0.275 3.699 3.960 0.024 0.000 0.199 45 G HA3 -0.275 3.699 3.960 0.024 0.000 0.199 45 G C 0.998 175.818 174.900 -0.133 0.000 1.005 45 G CA -0.103 44.949 45.100 -0.081 0.000 0.671 45 G HN 0.352 nan 8.290 nan 0.000 0.485 46 Q N 0.733 120.486 119.800 -0.079 0.000 2.488 46 Q HA 0.009 4.363 4.340 0.024 0.000 0.211 46 Q C 2.365 178.237 176.000 -0.214 0.000 0.967 46 Q CA 1.046 56.792 55.803 -0.095 0.000 0.926 46 Q CB -0.044 28.715 28.738 0.035 0.000 0.992 46 Q HN 0.819 nan 8.270 nan 0.000 0.506 47 E N 0.170 120.166 120.200 -0.340 0.000 2.209 47 E HA -0.202 4.162 4.350 0.024 0.000 0.196 47 E C 1.298 177.550 176.600 -0.581 0.000 0.993 47 E CA 1.423 57.507 56.400 -0.526 0.000 0.819 47 E CB -0.122 28.889 29.700 -1.149 0.000 0.745 47 E HN 0.286 nan 8.360 nan 0.000 0.477 48 A N 0.997 123.433 122.820 -0.641 0.000 2.208 48 A HA 0.073 4.407 4.320 0.024 0.000 0.209 48 A C 1.226 178.723 177.584 -0.145 0.000 1.161 48 A CA -0.022 51.662 52.037 -0.589 0.000 0.782 48 A CB -0.081 18.666 19.000 -0.421 0.000 0.816 48 A HN 0.095 nan 8.150 nan 0.000 0.477 49 R N -0.046 120.376 120.500 -0.130 0.000 2.748 49 R HA 0.185 4.539 4.340 0.024 0.000 0.283 49 R C -2.124 174.106 176.300 -0.117 0.000 1.507 49 R CA -1.465 54.587 56.100 -0.079 0.000 1.666 49 R CB 0.889 31.133 30.300 -0.092 0.000 1.237 49 R HN 0.225 nan 8.270 nan 0.000 0.633 50 P HA -0.229 nan 4.420 nan 0.000 0.220 50 P C 0.806 177.980 177.300 -0.211 0.000 1.148 50 P CA 1.240 64.233 63.100 -0.179 0.000 0.803 50 P CB 0.404 32.007 31.700 -0.161 0.000 0.782 51 E N 1.094 121.218 120.200 -0.125 0.000 2.338 51 E HA -0.173 4.191 4.350 0.024 0.000 0.197 51 E C 1.335 177.839 176.600 -0.160 0.000 1.007 51 E CA 1.073 57.396 56.400 -0.128 0.000 0.849 51 E CB -0.645 29.018 29.700 -0.062 0.000 0.774 51 E HN 0.394 nan 8.360 nan 0.000 0.506 52 E N 0.321 120.410 120.200 -0.184 0.000 2.340 52 E HA 0.142 4.506 4.350 0.024 0.000 0.194 52 E C 2.227 178.630 176.600 -0.328 0.000 0.996 52 E CA 0.101 56.384 56.400 -0.195 0.000 0.869 52 E CB 0.103 29.716 29.700 -0.146 0.000 0.835 52 E HN 0.263 nan 8.360 nan 0.000 0.493 53 I N 0.594 120.869 120.570 -0.492 0.000 2.286 53 I HA -0.098 4.086 4.170 0.024 0.000 0.245 53 I C 1.550 177.385 176.117 -0.469 0.000 1.104 53 I CA 1.125 61.940 61.300 -0.809 0.000 1.397 53 I CB -0.281 37.217 38.000 -0.836 0.000 1.072 53 I HN 0.220 nan 8.210 nan 0.000 0.417 54 G N -0.309 108.274 108.800 -0.362 0.000 2.594 54 G HA2 -0.237 3.737 3.960 0.024 0.000 0.217 54 G HA3 -0.237 3.737 3.960 0.024 0.000 0.217 54 G C -1.084 173.570 174.900 -0.410 0.000 1.163 54 G CA -0.529 44.389 45.100 -0.302 0.000 1.074 54 G HN 0.170 nan 8.290 nan 0.000 0.589 55 W N 1.170 122.315 121.300 -0.259 0.000 2.210 55 W HA 0.620 5.293 4.660 0.021 0.000 0.330 55 W C 0.811 177.088 176.519 -0.403 0.000 1.334 55 W CA -0.087 57.060 57.345 -0.329 0.000 1.227 55 W CB 0.397 29.718 29.460 -0.232 0.000 1.178 55 W HN 0.454 nan 8.180 nan 0.000 0.560 56 L N 3.181 124.124 121.223 -0.467 0.000 2.323 56 L HA 0.471 4.825 4.340 0.024 0.000 0.265 56 L C -0.078 176.473 176.870 -0.531 0.000 1.012 56 L CA -1.156 53.329 54.840 -0.592 0.000 0.820 56 L CB 1.749 43.199 42.059 -1.015 0.000 1.334 56 L HN 0.423 nan 8.230 nan 0.000 0.427 57 N N 0.280 118.861 118.700 -0.198 0.000 2.346 57 N HA 0.715 5.469 4.740 0.024 0.000 0.289 57 N C -1.049 174.594 175.510 0.223 0.000 1.027 57 N CA -0.080 52.991 53.050 0.035 0.000 0.864 57 N CB 2.566 41.094 38.487 0.068 0.000 1.370 57 N HN 0.790 nan 8.380 nan 0.000 0.481 58 G N 1.291 110.346 108.800 0.426 0.000 2.554 58 G HA2 0.236 4.210 3.960 0.024 0.000 0.306 58 G HA3 0.236 4.210 3.960 0.024 0.000 0.306 58 G C -2.433 172.700 174.900 0.388 0.000 1.320 58 G CA -0.520 44.845 45.100 0.442 0.000 0.800 58 G HN 0.443 nan 8.290 nan 0.000 0.481 59 Y N 1.623 122.037 120.300 0.189 0.000 2.335 59 Y HA 0.571 5.122 4.550 0.002 0.000 0.339 59 Y C 0.112 176.052 175.900 0.066 0.000 0.987 59 Y CA -1.326 56.843 58.100 0.115 0.000 1.140 59 Y CB 1.377 39.894 38.460 0.094 0.000 1.173 59 Y HN 0.418 nan 8.280 nan 0.000 0.486 60 N N 5.734 124.146 118.700 -0.479 0.000 2.415 60 N HA 0.004 4.759 4.740 0.024 0.000 0.250 60 N C 0.575 175.689 175.510 -0.660 0.000 1.127 60 N CA 0.253 53.047 53.050 -0.427 0.000 0.945 60 N CB 0.622 38.947 38.487 -0.271 0.000 1.196 60 N HN 0.801 nan 8.380 nan 0.000 0.499 61 E N 1.851 121.842 120.200 -0.348 0.000 2.204 61 E HA -0.098 4.266 4.350 0.024 0.000 0.194 61 E C 0.900 177.431 176.600 -0.114 0.000 0.989 61 E CA 1.219 57.532 56.400 -0.145 0.000 0.824 61 E CB 0.095 29.834 29.700 0.065 0.000 0.756 61 E HN 0.613 nan 8.360 nan 0.000 0.477 62 T N 0.488 114.971 114.554 -0.119 0.000 2.812 62 T HA -0.091 4.273 4.350 0.024 0.000 0.264 62 T C 2.108 176.757 174.700 -0.085 0.000 1.042 62 T CA 1.880 63.936 62.100 -0.074 0.000 1.140 62 T CB -0.186 68.651 68.868 -0.051 0.000 0.870 62 T HN 0.361 nan 8.240 nan 0.000 0.445 63 T N -1.556 112.931 114.554 -0.113 0.000 3.037 63 T HA 0.410 4.774 4.350 0.024 0.000 0.251 63 T C 1.849 176.492 174.700 -0.095 0.000 1.079 63 T CA 0.794 62.845 62.100 -0.080 0.000 1.067 63 T CB -0.012 68.847 68.868 -0.014 0.000 0.948 63 T HN 0.511 nan 8.240 nan 0.000 0.496 64 G N 1.220 109.891 108.800 -0.215 0.000 2.148 64 G HA2 -0.220 3.755 3.960 0.024 0.000 0.254 64 G HA3 -0.220 3.755 3.960 0.024 0.000 0.254 64 G C -0.278 174.567 174.900 -0.092 0.000 0.981 64 G CA 0.189 45.205 45.100 -0.141 0.000 0.670 64 G HN 0.669 nan 8.290 nan 0.000 0.528 65 E N -0.401 119.689 120.200 -0.182 0.000 2.214 65 E HA 0.622 4.986 4.350 0.024 0.000 0.274 65 E C 0.243 176.831 176.600 -0.020 0.000 0.977 65 E CA -0.880 55.502 56.400 -0.029 0.000 0.827 65 E CB 1.533 31.236 29.700 0.006 0.000 1.130 65 E HN 0.311 nan 8.360 nan 0.000 0.394 66 R N 1.051 121.630 120.500 0.133 0.000 2.670 66 R HA 0.705 5.059 4.340 0.024 0.000 0.289 66 R C -0.533 175.872 176.300 0.174 0.000 0.965 66 R CA -0.270 55.952 56.100 0.204 0.000 0.899 66 R CB 1.504 31.983 30.300 0.298 0.000 1.173 66 R HN 0.699 nan 8.270 nan 0.000 0.456 67 G N 1.899 110.828 108.800 0.215 0.000 2.336 67 G HA2 0.071 4.045 3.960 0.024 0.000 0.286 67 G HA3 0.071 4.045 3.960 0.024 0.000 0.286 67 G C -1.835 173.230 174.900 0.276 0.000 1.269 67 G CA -0.773 44.447 45.100 0.200 0.000 0.873 67 G HN 0.527 nan 8.290 nan 0.000 0.494 68 D N 0.349 120.884 120.400 0.225 0.000 2.264 68 D HA 0.698 5.352 4.640 0.024 0.000 0.249 68 D C -0.253 176.300 176.300 0.423 0.000 1.070 68 D CA 0.446 54.580 54.000 0.223 0.000 0.912 68 D CB 1.246 42.102 40.800 0.094 0.000 1.193 68 D HN 0.551 nan 8.370 nan 0.000 0.427 69 F N -1.301 118.793 119.950 0.241 0.000 2.654 69 F HA 0.565 5.108 4.527 0.027 0.000 0.308 69 F C -3.053 172.469 175.800 -0.464 0.000 1.108 69 F CA -2.585 55.383 58.000 -0.054 0.000 0.957 69 F CB 1.318 40.264 39.000 -0.090 0.000 1.309 69 F HN -0.028 nan 8.300 nan 0.000 0.446 70 P HA 0.231 nan 4.420 nan 0.000 0.287 70 P C 0.444 177.378 177.300 -0.610 0.000 1.281 70 P CA -0.050 62.243 63.100 -1.345 0.000 0.781 70 P CB 1.522 32.252 31.700 -1.616 0.000 0.903 71 G N 2.746 111.192 108.800 -0.588 0.000 2.471 71 G HA2 -0.203 3.771 3.960 0.024 0.000 0.219 71 G HA3 -0.203 3.771 3.960 0.024 0.000 0.219 71 G C 1.176 175.987 174.900 -0.148 0.000 1.125 71 G CA 0.994 45.889 45.100 -0.341 0.000 0.775 71 G HN 0.553 nan 8.290 nan 0.000 0.548 72 T N -2.533 111.936 114.554 -0.142 0.000 3.072 72 T HA -0.036 4.328 4.350 0.024 0.000 0.266 72 T C 1.745 176.537 174.700 0.153 0.000 1.127 72 T CA 0.501 62.593 62.100 -0.013 0.000 1.107 72 T CB -0.313 68.524 68.868 -0.051 0.000 0.910 72 T HN 0.259 nan 8.240 nan 0.000 0.513 73 Y N 1.835 122.100 120.300 -0.058 0.000 2.466 73 Y HA 0.449 5.013 4.550 0.023 0.000 0.272 73 Y C 1.080 177.088 175.900 0.179 0.000 1.169 73 Y CA -1.407 56.773 58.100 0.133 0.000 1.285 73 Y CB 0.050 38.534 38.460 0.041 0.000 1.078 73 Y HN 0.299 nan 8.280 nan 0.000 0.523 74 V N -2.649 117.416 119.914 0.252 0.000 3.102 74 V HA 0.625 4.759 4.120 0.024 0.000 0.312 74 V C -0.803 175.422 176.094 0.218 0.000 1.135 74 V CA -1.286 61.142 62.300 0.212 0.000 1.022 74 V CB 2.638 34.602 31.823 0.235 0.000 1.056 74 V HN -0.003 nan 8.190 nan 0.000 0.436 75 E N 1.203 121.544 120.200 0.235 0.000 2.199 75 E HA 0.418 4.782 4.350 0.024 0.000 0.269 75 E C -1.718 175.082 176.600 0.333 0.000 0.899 75 E CA -0.917 55.623 56.400 0.234 0.000 0.772 75 E CB 1.808 31.572 29.700 0.106 0.000 1.155 75 E HN 0.818 nan 8.360 nan 0.000 0.408 76 Y N 5.457 125.879 120.300 0.203 0.000 2.526 76 Y HA 0.092 4.656 4.550 0.024 0.000 0.330 76 Y C 0.705 176.549 175.900 -0.092 0.000 1.156 76 Y CA 0.534 58.599 58.100 -0.060 0.000 1.419 76 Y CB 0.472 38.911 38.460 -0.035 0.000 1.250 76 Y HN 0.594 nan 8.280 nan 0.000 0.540 77 I N 2.353 122.488 120.570 -0.725 0.000 4.327 77 I HA 0.693 4.878 4.170 0.024 0.000 0.331 77 I C 0.654 176.367 176.117 -0.673 0.000 1.348 77 I CA 0.405 61.391 61.300 -0.524 0.000 1.152 77 I CB 0.350 38.193 38.000 -0.263 0.000 1.151 77 I HN 0.764 nan 8.210 nan 0.000 0.410 78 G N 2.342 110.411 108.800 -1.218 0.000 2.340 78 G HA2 0.187 4.161 3.960 0.024 0.000 0.282 78 G HA3 0.187 4.161 3.960 0.024 0.000 0.282 78 G C -1.394 173.289 174.900 -0.362 0.000 1.312 78 G CA -0.685 43.995 45.100 -0.701 0.000 0.942 78 G HN 0.506 nan 8.290 nan 0.000 0.495 79 R N -0.475 119.983 120.500 -0.070 0.000 2.837 79 R HA 0.851 5.205 4.340 0.024 0.000 0.271 79 R C -0.587 175.693 176.300 -0.033 0.000 0.993 79 R CA -0.937 55.171 56.100 0.013 0.000 0.931 79 R CB 2.257 32.627 30.300 0.117 0.000 1.206 79 R HN 0.956 nan 8.270 nan 0.000 0.474 80 K N -0.819 119.554 120.400 -0.045 0.000 2.533 80 K HA 0.572 4.906 4.320 0.024 0.000 0.272 80 K C -1.074 175.499 176.600 -0.045 0.000 0.985 80 K CA -1.127 55.137 56.287 -0.038 0.000 0.876 80 K CB 1.394 33.877 32.500 -0.029 0.000 1.452 80 K HN 0.573 nan 8.250 nan 0.000 0.439 81 K N 1.850 122.230 120.400 -0.033 0.000 2.350 81 K HA 0.420 4.755 4.320 0.024 0.000 0.279 81 K C 0.286 176.870 176.600 -0.027 0.000 1.027 81 K CA -0.154 56.114 56.287 -0.032 0.000 0.969 81 K CB -0.513 31.973 32.500 -0.023 0.000 0.954 81 K HN 0.654 nan 8.250 nan 0.000 0.474 82 I N 0.000 120.552 120.570 -0.030 0.000 0.000 82 I HA 0.000 4.184 4.170 0.024 0.000 0.000 82 I CA 0.000 61.284 61.300 -0.026 0.000 0.000 82 I CB 0.000 37.985 38.000 -0.025 0.000 0.000 82 I HN 0.000 nan 8.210 nan 0.000 0.000