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 3co0_1_P DATA FIRST_RESID 9 DATA SEQUENCE EKKYIVGFKQ GFKScAKKED VISEKGGKLQ KcFKYVDAAS ATLNEKAVEE DATA SEQUENCE LKKDPSVAYV EEDKLYRALS A 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 9 E HA 0.000 nan 4.350 nan 0.000 0.000 9 E C 0.000 176.540 176.600 -0.100 0.000 0.000 9 E CA 0.000 56.329 56.400 -0.118 0.000 0.000 9 E CB 0.000 29.667 29.700 -0.054 0.000 0.000 10 K N 0.760 121.077 120.400 -0.138 0.000 2.586 10 K HA 0.391 5.007 4.320 0.493 0.000 0.198 10 K C -0.080 176.460 176.600 -0.100 0.000 1.170 10 K CA -0.281 56.000 56.287 -0.010 0.000 1.069 10 K CB 1.122 33.692 32.500 0.117 0.000 0.944 10 K HN -0.240 nan 8.250 nan 0.000 0.572 11 K N 1.249 121.456 120.400 -0.321 0.000 2.211 11 K HA 0.375 4.991 4.320 0.493 0.000 0.275 11 K C -1.247 175.087 176.600 -0.444 0.000 1.024 11 K CA -0.477 55.687 56.287 -0.205 0.000 0.887 11 K CB 0.657 33.092 32.500 -0.108 0.000 1.084 11 K HN -0.031 nan 8.250 nan 0.000 0.463 12 Y N 1.169 121.498 120.300 0.048 0.000 2.581 12 Y HA 0.487 5.305 4.550 0.446 0.000 0.345 12 Y C -0.250 175.698 175.900 0.080 0.000 1.036 12 Y CA -1.122 57.015 58.100 0.061 0.000 1.042 12 Y CB 1.489 39.970 38.460 0.036 0.000 1.289 12 Y HN 0.292 nan 8.280 nan 0.000 0.471 13 I N 2.239 122.997 120.570 0.313 0.000 2.378 13 I HA 0.442 4.908 4.170 0.493 0.000 0.291 13 I C -1.098 175.139 176.117 0.201 0.000 0.992 13 I CA -0.959 60.505 61.300 0.273 0.000 1.154 13 I CB 1.515 39.748 38.000 0.388 0.000 1.315 13 I HN 0.193 nan 8.210 nan 0.000 0.448 14 V N 5.471 125.400 119.914 0.024 0.000 2.328 14 V HA 0.484 4.900 4.120 0.493 0.000 0.278 14 V C 0.683 176.483 176.094 -0.488 0.000 1.021 14 V CA -0.527 61.609 62.300 -0.273 0.000 0.838 14 V CB 1.162 32.804 31.823 -0.302 0.000 0.999 14 V HN 0.891 nan 8.190 nan 0.000 0.447 15 G N 3.599 111.788 108.800 -1.018 0.000 2.420 15 G HA2 0.624 4.881 3.960 0.493 0.000 0.284 15 G HA3 0.624 4.881 3.960 0.493 0.000 0.284 15 G C -1.080 173.244 174.900 -0.960 0.000 1.177 15 G CA -0.215 44.177 45.100 -1.179 0.000 0.841 15 G HN 0.416 nan 8.290 nan 0.000 0.527 16 F N 0.236 119.999 119.950 -0.311 0.000 2.522 16 F HA 0.456 5.269 4.527 0.476 0.000 0.324 16 F C 0.973 176.729 175.800 -0.073 0.000 1.077 16 F CA -0.841 57.030 58.000 -0.215 0.000 0.944 16 F CB 2.207 41.126 39.000 -0.136 0.000 1.175 16 F HN 0.286 nan 8.300 nan 0.000 0.468 17 K N 0.562 121.035 120.400 0.121 0.000 2.386 17 K HA 0.192 4.808 4.320 0.493 0.000 0.249 17 K C -0.311 176.494 176.600 0.341 0.000 1.055 17 K CA -0.805 55.596 56.287 0.190 0.000 0.930 17 K CB 0.248 32.836 32.500 0.146 0.000 1.230 17 K HN 0.653 nan 8.250 nan 0.000 0.507 18 Q N -0.389 119.565 119.800 0.256 0.000 2.361 18 Q HA 0.229 4.865 4.340 0.493 0.000 0.276 18 Q C 0.424 176.528 176.000 0.174 0.000 1.022 18 Q CA 0.219 56.140 55.803 0.196 0.000 0.898 18 Q CB 0.293 29.096 28.738 0.108 0.000 1.246 18 Q HN 0.800 nan 8.270 nan 0.000 0.410 19 G N 1.622 110.429 108.800 0.011 0.000 2.132 19 G HA2 -0.245 4.011 3.960 0.493 0.000 0.228 19 G HA3 -0.245 4.011 3.960 0.493 0.000 0.228 19 G C -0.282 174.211 174.900 -0.679 0.000 1.000 19 G CA -0.036 44.896 45.100 -0.280 0.000 0.693 19 G HN 0.585 nan 8.290 nan 0.000 0.515 20 F N -0.215 119.702 119.950 -0.054 0.000 2.810 20 F HA 0.403 5.230 4.527 0.500 0.000 0.353 20 F C 1.693 177.362 175.800 -0.218 0.000 1.227 20 F CA -0.446 57.453 58.000 -0.168 0.000 1.210 20 F CB 0.645 39.511 39.000 -0.223 0.000 1.039 20 F HN 0.062 nan 8.300 nan 0.000 0.509 21 K N 1.037 121.402 120.400 -0.058 0.000 2.057 21 K HA -0.086 4.530 4.320 0.493 0.000 0.207 21 K C 1.163 177.714 176.600 -0.082 0.000 1.049 21 K CA 1.066 57.324 56.287 -0.049 0.000 0.931 21 K CB -0.179 32.299 32.500 -0.037 0.000 0.714 21 K HN 0.406 nan 8.250 nan 0.000 0.440 22 S N -0.151 115.490 115.700 -0.098 0.000 2.572 22 S HA -0.050 4.716 4.470 0.493 0.000 0.279 22 S C 1.485 176.011 174.600 -0.124 0.000 1.341 22 S CA -0.182 57.959 58.200 -0.097 0.000 1.043 22 S CB 1.192 64.341 63.200 -0.086 0.000 0.887 22 S HN 0.366 nan 8.310 nan 0.000 0.516 23 c N 3.075 121.609 118.600 -0.110 0.000 2.413 23 c HA -0.045 4.822 4.570 0.493 0.000 0.276 23 c C 3.035 177.057 174.090 -0.113 0.000 1.248 23 c CA 1.388 57.645 56.329 -0.121 0.000 1.742 23 c CB -2.042 40.412 42.510 -0.093 0.000 2.017 23 c HN 1.036 nan 8.230 nan 0.000 0.481 24 A N 0.189 122.959 122.820 -0.084 0.000 1.917 24 A HA -0.250 4.366 4.320 0.493 0.000 0.219 24 A C 2.192 179.738 177.584 -0.064 0.000 1.182 24 A CA 2.163 54.161 52.037 -0.064 0.000 0.633 24 A CB -0.617 18.352 19.000 -0.051 0.000 0.819 24 A HN 0.778 nan 8.150 nan 0.000 0.448 25 K N -0.412 119.940 120.400 -0.079 0.000 2.057 25 K HA -0.105 4.511 4.320 0.493 0.000 0.206 25 K C 2.120 178.677 176.600 -0.072 0.000 1.050 25 K CA 1.567 57.833 56.287 -0.036 0.000 0.935 25 K CB -0.143 32.328 32.500 -0.047 0.000 0.715 25 K HN 0.439 nan 8.250 nan 0.000 0.439 26 K N 0.835 121.064 120.400 -0.284 0.000 2.057 26 K HA -0.177 4.439 4.320 0.493 0.000 0.206 26 K C 2.152 178.646 176.600 -0.176 0.000 1.050 26 K CA 1.273 57.195 56.287 -0.608 0.000 0.935 26 K CB 0.013 32.074 32.500 -0.733 0.000 0.715 26 K HN 0.199 nan 8.250 nan 0.000 0.439 27 E N 1.030 121.166 120.200 -0.107 0.000 2.110 27 E HA -0.208 4.438 4.350 0.493 0.000 0.193 27 E C 1.197 177.797 176.600 -0.001 0.000 0.988 27 E CA 1.288 57.667 56.400 -0.035 0.000 0.804 27 E CB 0.165 29.839 29.700 -0.043 0.000 0.745 27 E HN 0.183 nan 8.360 nan 0.000 0.458 28 D N -0.129 120.272 120.400 0.001 0.000 2.144 28 D HA -0.122 4.814 4.640 0.493 0.000 0.200 28 D C 2.007 178.334 176.300 0.044 0.000 0.978 28 D CA 0.776 54.789 54.000 0.022 0.000 0.833 28 D CB -0.036 40.780 40.800 0.026 0.000 0.961 28 D HN 0.104 nan 8.370 nan 0.000 0.470 29 V N 0.990 120.949 119.914 0.074 0.000 2.307 29 V HA -0.192 4.224 4.120 0.493 0.000 0.245 29 V C 2.498 178.628 176.094 0.060 0.000 1.045 29 V CA 1.066 63.419 62.300 0.089 0.000 1.024 29 V CB -0.290 31.638 31.823 0.175 0.000 0.651 29 V HN 0.160 nan 8.190 nan 0.000 0.449 30 I N 0.931 121.553 120.570 0.087 0.000 2.252 30 I HA -0.217 4.249 4.170 0.493 0.000 0.245 30 I C 2.648 178.774 176.117 0.016 0.000 1.102 30 I CA 1.807 63.134 61.300 0.046 0.000 1.385 30 I CB -0.352 37.691 38.000 0.072 0.000 1.064 30 I HN 0.469 nan 8.210 nan 0.000 0.414 31 S N 0.353 116.063 115.700 0.018 0.000 2.387 31 S HA -0.218 4.548 4.470 0.493 0.000 0.226 31 S C 1.893 176.495 174.600 0.004 0.000 1.026 31 S CA 1.016 59.221 58.200 0.008 0.000 0.972 31 S CB -0.610 62.594 63.200 0.006 0.000 0.814 31 S HN 0.623 nan 8.310 nan 0.000 0.477 32 E N 1.644 121.849 120.200 0.008 0.000 2.209 32 E HA -0.214 4.432 4.350 0.493 0.000 0.196 32 E C 0.965 177.562 176.600 -0.005 0.000 0.993 32 E CA 1.028 57.431 56.400 0.005 0.000 0.819 32 E CB -0.123 29.585 29.700 0.013 0.000 0.745 32 E HN 0.332 nan 8.360 nan 0.000 0.477 33 K N -0.361 120.032 120.400 -0.012 0.000 2.417 33 K HA 0.131 4.747 4.320 0.493 0.000 0.196 33 K C 1.081 177.666 176.600 -0.026 0.000 1.023 33 K CA 0.645 56.917 56.287 -0.026 0.000 1.122 33 K CB 0.794 33.266 32.500 -0.046 0.000 0.850 33 K HN 0.367 nan 8.250 nan 0.000 0.521 34 G N 0.738 109.529 108.800 -0.015 0.000 2.157 34 G HA2 -0.220 4.036 3.960 0.493 0.000 0.239 34 G HA3 -0.220 4.036 3.960 0.493 0.000 0.239 34 G C 0.491 175.386 174.900 -0.009 0.000 0.982 34 G CA -0.019 45.074 45.100 -0.011 0.000 0.650 34 G HN 0.537 nan 8.290 nan 0.000 0.527 35 G N -0.527 108.266 108.800 -0.011 0.000 2.528 35 G HA2 0.591 4.847 3.960 0.493 0.000 0.289 35 G HA3 0.591 4.847 3.960 0.493 0.000 0.289 35 G C -0.323 174.582 174.900 0.008 0.000 1.192 35 G CA -0.559 44.539 45.100 -0.002 0.000 0.921 35 G HN 0.336 nan 8.290 nan 0.000 0.512 36 K N 0.350 120.760 120.400 0.018 0.000 2.483 36 K HA 0.264 4.880 4.320 0.493 0.000 0.256 36 K C -0.709 175.900 176.600 0.016 0.000 0.961 36 K CA -0.684 55.612 56.287 0.015 0.000 0.873 36 K CB 1.990 34.501 32.500 0.018 0.000 1.107 36 K HN 0.324 nan 8.250 nan 0.000 0.432 37 L N 3.123 124.349 121.223 0.005 0.000 2.490 37 L HA -0.071 4.565 4.340 0.493 0.000 0.274 37 L C 0.809 177.670 176.870 -0.015 0.000 1.201 37 L CA 1.043 55.878 54.840 -0.009 0.000 0.869 37 L CB 0.599 42.645 42.059 -0.021 0.000 1.123 37 L HN 0.659 nan 8.230 nan 0.000 0.484 38 Q N 3.090 122.874 119.800 -0.028 0.000 2.514 38 Q HA 0.242 4.878 4.340 0.493 0.000 0.208 38 Q C -0.020 175.949 176.000 -0.051 0.000 0.938 38 Q CA 0.636 56.424 55.803 -0.025 0.000 0.892 38 Q CB 0.279 29.013 28.738 -0.006 0.000 1.050 38 Q HN 0.591 nan 8.270 nan 0.000 0.595 39 K N -0.272 120.060 120.400 -0.113 0.000 2.543 39 K HA 0.369 4.985 4.320 0.493 0.000 0.255 39 K C -1.752 174.660 176.600 -0.312 0.000 0.934 39 K CA -0.201 55.998 56.287 -0.146 0.000 0.810 39 K CB 2.076 34.534 32.500 -0.070 0.000 1.315 39 K HN 0.075 nan 8.250 nan 0.000 0.433 40 c N 4.183 122.648 118.600 -0.225 0.000 2.388 40 c HA 0.551 5.417 4.570 0.493 0.000 0.362 40 c C -0.294 173.693 174.090 -0.172 0.000 1.266 40 c CA -0.829 55.342 56.329 -0.262 0.000 2.028 40 c CB -0.834 41.586 42.510 -0.151 0.000 2.440 40 c HN 0.596 nan 8.230 nan 0.000 0.547 41 F N 1.766 121.721 119.950 0.009 0.000 2.380 41 F HA 0.299 4.977 4.527 0.252 0.000 0.325 41 F C 1.379 177.135 175.800 -0.074 0.000 1.136 41 F CA -0.603 57.394 58.000 -0.004 0.000 1.171 41 F CB 0.546 39.577 39.000 0.052 0.000 1.230 41 F HN 0.600 nan 8.300 nan 0.000 0.554 42 K N 0.147 120.574 120.400 0.044 0.000 2.244 42 K HA 0.004 4.620 4.320 0.493 0.000 0.200 42 K C 0.810 177.158 176.600 -0.420 0.000 1.052 42 K CA 0.920 57.025 56.287 -0.303 0.000 0.980 42 K CB 0.118 32.272 32.500 -0.577 0.000 0.838 42 K HN 0.616 nan 8.250 nan 0.000 0.481 43 Y N -0.064 120.296 120.300 0.100 0.000 2.576 43 Y HA 0.193 5.035 4.550 0.487 0.000 0.282 43 Y C 0.661 176.617 175.900 0.094 0.000 1.139 43 Y CA -0.539 57.603 58.100 0.070 0.000 1.265 43 Y CB 0.085 38.565 38.460 0.033 0.000 1.376 43 Y HN -0.342 nan 8.280 nan 0.000 0.511 44 V N 3.251 123.323 119.914 0.264 0.000 2.599 44 V HA -0.074 4.342 4.120 0.493 0.000 0.300 44 V C -0.232 176.040 176.094 0.296 0.000 1.034 44 V CA -0.079 62.361 62.300 0.232 0.000 1.115 44 V CB 0.287 32.189 31.823 0.132 0.000 0.934 44 V HN 0.234 nan 8.190 nan 0.000 0.485 45 D N 4.626 125.187 120.400 0.267 0.000 2.671 45 D HA 0.517 5.453 4.640 0.493 0.000 0.228 45 D C 0.266 176.769 176.300 0.337 0.000 1.102 45 D CA 0.609 54.766 54.000 0.262 0.000 1.044 45 D CB 0.304 41.240 40.800 0.227 0.000 1.113 45 D HN 0.774 nan 8.370 nan 0.000 0.480 46 A N -0.085 122.972 122.820 0.395 0.000 2.564 46 A HA 0.854 5.470 4.320 0.493 0.000 0.291 46 A C -1.618 176.043 177.584 0.127 0.000 1.102 46 A CA -0.555 51.723 52.037 0.402 0.000 0.660 46 A CB 1.356 20.630 19.000 0.456 0.000 1.283 46 A HN 0.242 nan 8.150 nan 0.000 0.430 47 A N 0.124 122.929 122.820 -0.025 0.000 2.549 47 A HA 0.810 5.426 4.320 0.493 0.000 0.297 47 A C -0.080 177.339 177.584 -0.276 0.000 1.061 47 A CA 0.235 52.039 52.037 -0.388 0.000 0.690 47 A CB 1.080 20.012 19.000 -0.114 0.000 1.287 47 A HN 2.290 nan 8.150 nan 0.000 0.402 48 S N 0.632 116.094 115.700 -0.397 0.000 2.584 48 S HA 0.827 5.593 4.470 0.493 0.000 0.273 48 S C 0.058 174.638 174.600 -0.033 0.000 1.311 48 S CA 0.160 58.303 58.200 -0.095 0.000 1.034 48 S CB 1.394 64.572 63.200 -0.036 0.000 0.939 48 S HN 2.344 nan 8.310 nan 0.000 0.513 49 A N 1.583 124.433 122.820 0.049 0.000 2.604 49 A HA 0.702 5.318 4.320 0.493 0.000 0.295 49 A C -0.203 177.452 177.584 0.118 0.000 1.067 49 A CA -0.702 51.373 52.037 0.063 0.000 0.683 49 A CB 0.990 20.023 19.000 0.054 0.000 1.281 49 A HN 1.322 nan 8.150 nan 0.000 0.407 50 T N -0.008 114.602 114.554 0.094 0.000 2.767 50 T HA 0.685 5.331 4.350 0.493 0.000 0.288 50 T C -0.677 174.097 174.700 0.124 0.000 0.963 50 T CA -0.386 61.788 62.100 0.124 0.000 1.019 50 T CB 0.255 69.166 68.868 0.073 0.000 0.923 50 T HN 0.596 nan 8.240 nan 0.000 0.468 51 L N 3.473 124.814 121.223 0.197 0.000 2.431 51 L HA 0.511 5.147 4.340 0.493 0.000 0.266 51 L C 0.042 176.973 176.870 0.101 0.000 0.978 51 L CA -0.999 53.889 54.840 0.080 0.000 0.822 51 L CB 1.755 43.763 42.059 -0.085 0.000 1.310 51 L HN 0.894 nan 8.230 nan 0.000 0.409 52 N N 0.412 119.135 118.700 0.037 0.000 2.379 52 N HA 0.156 5.192 4.740 0.493 0.000 0.260 52 N C 0.502 176.008 175.510 -0.007 0.000 1.254 52 N CA -0.333 52.739 53.050 0.037 0.000 0.958 52 N CB 0.527 39.028 38.487 0.023 0.000 1.208 52 N HN 0.642 nan 8.380 nan 0.000 0.532 53 E N -0.529 119.675 120.200 0.006 0.000 2.110 53 E HA -0.224 4.422 4.350 0.493 0.000 0.193 53 E C 1.375 177.945 176.600 -0.049 0.000 0.988 53 E CA 1.161 57.550 56.400 -0.018 0.000 0.804 53 E CB -0.061 29.643 29.700 0.008 0.000 0.745 53 E HN 0.651 nan 8.360 nan 0.000 0.458 54 K N 0.616 120.994 120.400 -0.036 0.000 2.026 54 K HA -0.156 4.460 4.320 0.493 0.000 0.208 54 K C 2.082 178.644 176.600 -0.063 0.000 1.048 54 K CA 1.266 57.528 56.287 -0.041 0.000 0.929 54 K CB -0.111 32.373 32.500 -0.027 0.000 0.713 54 K HN 0.093 nan 8.250 nan 0.000 0.439 55 A N 0.334 123.112 122.820 -0.070 0.000 1.902 55 A HA -0.116 4.500 4.320 0.493 0.000 0.217 55 A C 2.226 179.719 177.584 -0.151 0.000 1.181 55 A CA 1.650 53.632 52.037 -0.092 0.000 0.623 55 A CB -0.659 18.296 19.000 -0.074 0.000 0.818 55 A HN 0.163 nan 8.150 nan 0.000 0.443 56 V N 0.320 120.107 119.914 -0.212 0.000 2.255 56 V HA -0.319 4.097 4.120 0.493 0.000 0.247 56 V C 2.425 178.405 176.094 -0.191 0.000 1.051 56 V CA 2.444 64.561 62.300 -0.305 0.000 1.018 56 V CB -1.032 30.525 31.823 -0.443 0.000 0.641 56 V HN 0.687 nan 8.190 nan 0.000 0.445 57 E N -0.081 120.040 120.200 -0.130 0.000 2.070 57 E HA -0.272 4.374 4.350 0.493 0.000 0.197 57 E C 2.229 178.776 176.600 -0.087 0.000 1.004 57 E CA 1.684 58.030 56.400 -0.090 0.000 0.805 57 E CB -0.228 29.435 29.700 -0.061 0.000 0.744 57 E HN 0.678 nan 8.360 nan 0.000 0.451 58 E N 0.582 120.730 120.200 -0.087 0.000 2.106 58 E HA -0.145 4.501 4.350 0.493 0.000 0.192 58 E C 2.252 178.793 176.600 -0.098 0.000 0.984 58 E CA 0.610 56.964 56.400 -0.077 0.000 0.806 58 E CB -0.039 29.623 29.700 -0.064 0.000 0.750 58 E HN 0.219 nan 8.360 nan 0.000 0.458 59 L N 1.087 122.232 121.223 -0.130 0.000 2.017 59 L HA -0.207 4.429 4.340 0.493 0.000 0.208 59 L C 2.433 179.195 176.870 -0.180 0.000 1.073 59 L CA 1.270 56.008 54.840 -0.169 0.000 0.745 59 L CB -0.298 41.635 42.059 -0.209 0.000 0.894 59 L HN 0.020 nan 8.230 nan 0.000 0.432 60 K N 0.283 120.589 120.400 -0.156 0.000 2.089 60 K HA -0.251 4.365 4.320 0.493 0.000 0.210 60 K C 2.015 178.556 176.600 -0.099 0.000 1.048 60 K CA 1.690 57.904 56.287 -0.122 0.000 0.926 60 K CB -0.179 32.266 32.500 -0.091 0.000 0.714 60 K HN 0.287 nan 8.250 nan 0.000 0.448 61 K N 0.762 121.111 120.400 -0.086 0.000 2.432 61 K HA -0.035 4.581 4.320 0.493 0.000 0.196 61 K C 0.522 177.081 176.600 -0.069 0.000 1.038 61 K CA 0.173 56.422 56.287 -0.065 0.000 0.986 61 K CB 0.082 32.552 32.500 -0.050 0.000 0.782 61 K HN 0.166 nan 8.250 nan 0.000 0.485 62 D N 1.050 121.392 120.400 -0.096 0.000 2.348 62 D HA 0.028 4.964 4.640 0.493 0.000 0.253 62 D C -1.954 174.285 176.300 -0.102 0.000 1.161 62 D CA -1.915 52.029 54.000 -0.094 0.000 0.876 62 D CB 1.523 42.253 40.800 -0.117 0.000 1.160 62 D HN -0.140 nan 8.370 nan 0.000 0.459 63 P HA -0.094 nan 4.420 nan 0.000 0.220 63 P C 1.097 178.358 177.300 -0.066 0.000 1.144 63 P CA 0.778 63.856 63.100 -0.036 0.000 0.800 63 P CB 0.322 32.029 31.700 0.012 0.000 0.772 64 S N -1.332 114.271 115.700 -0.162 0.000 2.453 64 S HA -0.008 4.758 4.470 0.493 0.000 0.231 64 S C 0.933 175.270 174.600 -0.439 0.000 1.005 64 S CA 0.509 58.439 58.200 -0.451 0.000 0.949 64 S CB -0.348 62.354 63.200 -0.830 0.000 0.774 64 S HN -0.033 nan 8.310 nan 0.000 0.510 65 V N 1.589 121.275 119.914 -0.380 0.000 2.407 65 V HA 0.494 4.910 4.120 0.493 0.000 0.278 65 V C 0.938 176.834 176.094 -0.330 0.000 1.037 65 V CA -0.312 61.681 62.300 -0.512 0.000 0.900 65 V CB 1.141 32.667 31.823 -0.495 0.000 0.983 65 V HN 0.294 nan 8.190 nan 0.000 0.459 66 A N 4.988 127.585 122.820 -0.372 0.000 1.943 66 A HA 0.293 4.909 4.320 0.493 0.000 0.213 66 A C 0.538 178.089 177.584 -0.056 0.000 1.181 66 A CA 1.134 53.070 52.037 -0.169 0.000 0.653 66 A CB 0.099 19.038 19.000 -0.101 0.000 0.833 66 A HN 1.079 nan 8.150 nan 0.000 0.451 67 Y N -4.635 115.580 120.300 -0.141 0.000 2.641 67 Y HA 0.621 5.361 4.550 0.317 0.000 0.333 67 Y C -1.373 174.448 175.900 -0.132 0.000 1.174 67 Y CA -1.903 56.137 58.100 -0.101 0.000 1.057 67 Y CB 0.785 39.222 38.460 -0.038 0.000 1.322 67 Y HN -0.108 nan 8.280 nan 0.000 0.457 68 V N 2.456 122.438 119.914 0.113 0.000 2.444 68 V HA 0.539 4.955 4.120 0.493 0.000 0.294 68 V C -0.750 175.482 176.094 0.229 0.000 1.022 68 V CA -0.652 61.699 62.300 0.085 0.000 0.850 68 V CB 1.235 32.985 31.823 -0.122 0.000 0.992 68 V HN 0.860 nan 8.190 nan 0.000 0.426 69 E N 3.026 123.434 120.200 0.346 0.000 2.343 69 E HA 0.603 5.249 4.350 0.493 0.000 0.270 69 E C -0.972 175.841 176.600 0.355 0.000 0.895 69 E CA -1.016 55.564 56.400 0.299 0.000 0.767 69 E CB 2.281 32.086 29.700 0.174 0.000 1.248 69 E HN 0.566 nan 8.360 nan 0.000 0.440 70 E N 1.004 121.325 120.200 0.202 0.000 2.413 70 E HA -0.037 4.609 4.350 0.493 0.000 0.263 70 E C -0.691 175.918 176.600 0.015 0.000 1.015 70 E CA 0.109 56.487 56.400 -0.036 0.000 0.916 70 E CB 0.562 30.201 29.700 -0.101 0.000 0.947 70 E HN 0.397 nan 8.360 nan 0.000 0.440 71 D N 3.268 123.636 120.400 -0.052 0.000 2.558 71 D HA 0.038 4.974 4.640 0.493 0.000 0.221 71 D C -0.528 175.801 176.300 0.049 0.000 1.143 71 D CA -0.343 53.689 54.000 0.053 0.000 1.010 71 D CB -0.236 40.595 40.800 0.051 0.000 1.068 71 D HN 0.200 nan 8.370 nan 0.000 0.511 72 K N 0.772 121.229 120.400 0.095 0.000 2.090 72 K HA 0.440 5.056 4.320 0.493 0.000 0.250 72 K C -0.490 176.177 176.600 0.113 0.000 1.004 72 K CA -0.805 55.508 56.287 0.044 0.000 0.919 72 K CB 0.731 33.218 32.500 -0.023 0.000 1.045 72 K HN -0.042 nan 8.250 nan 0.000 0.471 73 L N 2.096 123.318 121.223 -0.001 0.000 2.326 73 L HA 0.323 4.959 4.340 0.493 0.000 0.278 73 L C -0.860 175.971 176.870 -0.066 0.000 1.092 73 L CA -0.035 54.830 54.840 0.042 0.000 0.810 73 L CB -0.133 41.925 42.059 -0.003 0.000 1.153 73 L HN 0.559 nan 8.230 nan 0.000 0.439 74 Y N 2.614 122.911 120.300 -0.005 0.000 2.509 74 Y HA 0.727 5.566 4.550 0.481 0.000 0.341 74 Y C 0.130 176.027 175.900 -0.004 0.000 1.038 74 Y CA -0.845 57.251 58.100 -0.006 0.000 1.089 74 Y CB 1.803 40.259 38.460 -0.005 0.000 1.241 74 Y HN 0.431 nan 8.280 nan 0.000 0.468 75 R N 0.763 121.339 120.500 0.126 0.000 2.725 75 R HA 0.769 5.405 4.340 0.493 0.000 0.277 75 R C -1.039 175.297 176.300 0.060 0.000 0.987 75 R CA -1.328 54.812 56.100 0.065 0.000 0.901 75 R CB 2.047 32.359 30.300 0.020 0.000 1.207 75 R HN 0.793 nan 8.270 nan 0.000 0.463 76 A N 2.738 125.584 122.820 0.042 0.000 2.511 76 A HA 0.140 4.757 4.320 0.493 0.000 0.242 76 A C 0.306 177.904 177.584 0.024 0.000 1.069 76 A CA 0.038 52.094 52.037 0.032 0.000 0.763 76 A CB -0.036 18.978 19.000 0.023 0.000 1.001 76 A HN 0.674 nan 8.150 nan 0.000 0.498 77 L N 2.986 124.223 121.223 0.022 0.000 2.865 77 L HA 0.264 4.900 4.340 0.493 0.000 0.233 77 L C 0.649 177.525 176.870 0.010 0.000 1.320 77 L CA 0.123 54.972 54.840 0.016 0.000 1.225 77 L CB -0.440 41.629 42.059 0.018 0.000 1.542 77 L HN 0.634 nan 8.230 nan 0.000 0.432 78 S N -0.068 115.637 115.700 0.009 0.000 2.541 78 S HA 0.834 5.600 4.470 0.493 0.000 0.280 78 S C -0.341 174.262 174.600 0.005 0.000 1.112 78 S CA -0.371 57.834 58.200 0.007 0.000 0.925 78 S CB 1.700 64.904 63.200 0.008 0.000 1.067 78 S HN 0.306 nan 8.310 nan 0.000 0.479 79 A N 0.000 122.822 122.820 0.003 0.000 0.000 79 A HA 0.000 4.616 4.320 0.493 0.000 0.000 79 A CA 0.000 52.038 52.037 0.002 0.000 0.000 79 A CB 0.000 19.001 19.000 0.001 0.000 0.000 79 A HN 0.000 nan 8.150 nan 0.000 0.000