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 3ima_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALMGGIVDXX XXXXSAEVEE LARFAVDEHN KKENALLQFS RLVKAKQQVV DATA SEQUENCE SGIMHHLTVE VIEGGKKKVY EAKVWVQAWL NSKKLHEFSP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.013 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 3 L N 3.475 124.688 121.223 -0.017 0.000 2.410 3 L HA 0.273 4.612 4.340 -0.001 0.000 0.273 3 L C 0.284 177.144 176.870 -0.017 0.000 1.144 3 L CA 0.220 55.049 54.840 -0.018 0.000 0.863 3 L CB 0.428 42.474 42.059 -0.023 0.000 1.140 3 L HN 0.688 nan 8.230 nan 0.000 0.463 4 M N 2.665 122.257 119.600 -0.013 0.000 2.200 4 M HA 0.193 4.672 4.480 -0.001 0.000 0.355 4 M C 1.238 177.531 176.300 -0.012 0.000 1.283 4 M CA 0.192 55.486 55.300 -0.011 0.000 1.124 4 M CB 0.262 32.857 32.600 -0.008 0.000 1.625 4 M HN 0.832 nan 8.290 nan 0.000 0.463 5 G N 2.728 111.522 108.800 -0.011 0.000 2.148 5 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.254 5 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.254 5 G C 0.436 175.323 174.900 -0.021 0.000 0.981 5 G CA 0.168 45.262 45.100 -0.011 0.000 0.670 5 G HN 1.093 nan 8.290 nan 0.000 0.528 6 G N -0.815 107.968 108.800 -0.028 0.000 2.528 6 G HA2 0.619 4.578 3.960 -0.001 0.000 0.289 6 G HA3 0.619 4.578 3.960 -0.001 0.000 0.289 6 G C 0.166 175.023 174.900 -0.071 0.000 1.192 6 G CA -0.908 44.165 45.100 -0.046 0.000 0.921 6 G HN 0.651 nan 8.290 nan 0.000 0.512 7 I N 0.608 121.106 120.570 -0.120 0.000 2.337 7 I HA 0.286 4.455 4.170 -0.001 0.000 0.291 7 I C -0.304 175.736 176.117 -0.127 0.000 1.046 7 I CA -0.294 60.888 61.300 -0.197 0.000 1.324 7 I CB 1.135 38.900 38.000 -0.391 0.000 1.409 7 I HN -0.073 nan 8.210 nan 0.000 0.494 8 V N 4.618 124.478 119.914 -0.089 0.000 2.914 8 V HA 0.277 4.397 4.120 -0.001 0.000 0.314 8 V C -0.435 175.644 176.094 -0.025 0.000 1.084 8 V CA -0.981 61.290 62.300 -0.049 0.000 0.963 8 V CB 2.163 33.968 31.823 -0.028 0.000 1.025 8 V HN 0.804 nan 8.190 nan 0.000 0.432 17 A N 2.184 125.023 122.820 0.032 0.000 1.854 17 A HA 0.064 4.383 4.320 -0.001 0.000 0.214 17 A C 1.809 179.397 177.584 0.007 0.000 1.192 17 A CA 1.698 53.750 52.037 0.025 0.000 0.611 17 A CB -1.008 18.003 19.000 0.019 0.000 0.832 17 A HN 0.937 nan 8.150 nan 0.000 0.442 18 E N 0.002 120.199 120.200 -0.005 0.000 2.077 18 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 18 E C 1.865 178.420 176.600 -0.075 0.000 0.989 18 E CA 1.616 57.992 56.400 -0.039 0.000 0.800 18 E CB -0.133 29.548 29.700 -0.031 0.000 0.746 18 E HN 0.297 nan 8.360 nan 0.000 0.452 19 V N 1.794 121.679 119.914 -0.048 0.000 2.407 19 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 19 V C 2.319 178.394 176.094 -0.031 0.000 1.055 19 V CA 1.836 64.096 62.300 -0.067 0.000 1.049 19 V CB -0.476 31.361 31.823 0.023 0.000 0.662 19 V HN 0.281 nan 8.190 nan 0.000 0.455 20 E N 0.153 120.361 120.200 0.013 0.000 2.077 20 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 20 E C 2.212 178.780 176.600 -0.053 0.000 0.989 20 E CA 1.455 57.883 56.400 0.047 0.000 0.800 20 E CB -0.115 29.642 29.700 0.096 0.000 0.746 20 E HN 0.718 nan 8.360 nan 0.000 0.452 21 E N 0.462 120.628 120.200 -0.055 0.000 2.204 21 E HA -0.089 4.261 4.350 -0.001 0.000 0.194 21 E C 2.231 178.785 176.600 -0.076 0.000 0.989 21 E CA 0.381 56.735 56.400 -0.076 0.000 0.824 21 E CB 0.012 29.678 29.700 -0.056 0.000 0.756 21 E HN 0.191 nan 8.360 nan 0.000 0.477 22 L N 0.397 121.565 121.223 -0.090 0.000 2.109 22 L HA -0.102 4.238 4.340 -0.001 0.000 0.207 22 L C 2.520 179.399 176.870 0.015 0.000 1.086 22 L CA 0.791 55.608 54.840 -0.038 0.000 0.760 22 L CB -0.352 41.593 42.059 -0.190 0.000 0.910 22 L HN 0.149 nan 8.230 nan 0.000 0.437 23 A N -0.067 122.693 122.820 -0.100 0.000 1.898 23 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 23 A C 2.440 179.750 177.584 -0.457 0.000 1.181 23 A CA 1.400 53.338 52.037 -0.164 0.000 0.620 23 A CB -0.502 18.442 19.000 -0.093 0.000 0.819 23 A HN 0.266 nan 8.150 nan 0.000 0.442 24 R N -1.702 118.376 120.500 -0.704 0.000 2.096 24 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 24 R C 1.970 178.114 176.300 -0.261 0.000 1.127 24 R CA 1.717 57.385 56.100 -0.722 0.000 0.968 24 R CB -0.416 29.600 30.300 -0.474 0.000 0.861 24 R HN 0.573 nan 8.270 nan 0.000 0.440 25 F N 1.003 120.808 119.950 -0.241 0.000 2.134 25 F HA -0.152 4.374 4.527 -0.000 0.000 0.299 25 F C 2.052 177.787 175.800 -0.108 0.000 1.097 25 F CA 1.430 59.343 58.000 -0.144 0.000 1.264 25 F CB -0.544 38.388 39.000 -0.114 0.000 1.001 25 F HN 0.035 nan 8.300 nan 0.000 0.479 26 A N 0.137 122.825 122.820 -0.220 0.000 1.883 26 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 26 A C 2.321 179.729 177.584 -0.293 0.000 1.186 26 A CA 2.222 54.127 52.037 -0.222 0.000 0.624 26 A CB -1.439 17.644 19.000 0.137 0.000 0.822 26 A HN 0.303 nan 8.150 nan 0.000 0.444 27 V N 0.620 120.432 119.914 -0.170 0.000 2.307 27 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 27 V C 2.158 178.090 176.094 -0.270 0.000 1.045 27 V CA 2.221 64.405 62.300 -0.192 0.000 1.024 27 V CB -0.813 31.016 31.823 0.010 0.000 0.651 27 V HN 0.508 nan 8.190 nan 0.000 0.449 28 D N -0.294 119.951 120.400 -0.258 0.000 2.144 28 D HA -0.183 4.456 4.640 -0.001 0.000 0.199 28 D C 2.182 178.290 176.300 -0.319 0.000 0.984 28 D CA 1.422 55.283 54.000 -0.232 0.000 0.834 28 D CB -0.085 40.614 40.800 -0.168 0.000 0.955 28 D HN 0.477 nan 8.370 nan 0.000 0.465 29 E N 0.119 120.019 120.200 -0.501 0.000 2.077 29 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 29 E C 1.964 178.321 176.600 -0.404 0.000 0.989 29 E CA 1.189 57.279 56.400 -0.516 0.000 0.800 29 E CB -0.219 28.973 29.700 -0.846 0.000 0.746 29 E HN 0.387 nan 8.360 nan 0.000 0.452 30 H N -0.039 118.681 119.070 -0.583 0.000 2.357 30 H HA -0.006 4.550 4.556 -0.001 0.000 0.301 30 H C 1.639 176.705 175.328 -0.435 0.000 1.082 30 H CA 2.068 57.727 56.048 -0.649 0.000 1.342 30 H CB -0.114 28.852 29.762 -1.326 0.000 1.389 30 H HN 0.124 nan 8.280 nan 0.000 0.511 31 N N 0.554 119.016 118.700 -0.396 0.000 2.166 31 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 31 N C 1.704 177.050 175.510 -0.274 0.000 1.019 31 N CA 1.134 54.005 53.050 -0.298 0.000 0.856 31 N CB -0.138 38.248 38.487 -0.168 0.000 0.993 31 N HN 0.442 nan 8.380 nan 0.000 0.426 32 K N 1.034 121.284 120.400 -0.251 0.000 2.026 32 K HA -0.048 4.272 4.320 -0.001 0.000 0.208 32 K C 1.888 178.367 176.600 -0.201 0.000 1.048 32 K CA 1.130 57.302 56.287 -0.192 0.000 0.929 32 K CB -0.040 32.362 32.500 -0.163 0.000 0.713 32 K HN 0.191 nan 8.250 nan 0.000 0.439 33 K N 0.670 120.918 120.400 -0.253 0.000 2.097 33 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 33 K C 1.467 177.923 176.600 -0.240 0.000 1.050 33 K CA 1.215 57.369 56.287 -0.223 0.000 0.938 33 K CB 0.061 32.428 32.500 -0.222 0.000 0.718 33 K HN 0.070 nan 8.250 nan 0.000 0.442 34 E N 0.237 120.221 120.200 -0.361 0.000 2.501 34 E HA 0.075 4.425 4.350 -0.001 0.000 0.200 34 E C -0.920 175.552 176.600 -0.214 0.000 1.016 34 E CA -0.190 56.025 56.400 -0.308 0.000 0.921 34 E CB 0.146 29.556 29.700 -0.483 0.000 1.034 34 E HN 0.188 nan 8.360 nan 0.000 0.468 35 N N 0.094 118.681 118.700 -0.188 0.000 2.714 35 N HA -0.263 4.476 4.740 -0.001 0.000 0.252 35 N C -0.950 174.493 175.510 -0.113 0.000 1.014 35 N CA 0.623 53.597 53.050 -0.125 0.000 0.735 35 N CB -0.809 37.627 38.487 -0.085 0.000 0.924 35 N HN 0.254 nan 8.380 nan 0.000 0.540 36 A N -0.178 122.550 122.820 -0.152 0.000 2.281 36 A HA 0.791 5.111 4.320 -0.001 0.000 0.329 36 A C 0.617 178.166 177.584 -0.059 0.000 1.122 36 A CA -0.671 51.309 52.037 -0.094 0.000 0.850 36 A CB 0.807 19.742 19.000 -0.109 0.000 1.207 36 A HN 0.289 nan 8.150 nan 0.000 0.495 37 L N 1.016 122.230 121.223 -0.014 0.000 3.209 37 L HA 0.290 4.630 4.340 -0.001 0.000 0.279 37 L C -0.788 176.095 176.870 0.022 0.000 1.301 37 L CA -0.075 54.764 54.840 -0.002 0.000 1.004 37 L CB -0.621 41.441 42.059 0.005 0.000 1.402 37 L HN 0.468 nan 8.230 nan 0.000 0.577 38 L N 1.414 122.652 121.223 0.025 0.000 2.416 38 L HA 0.179 4.518 4.340 -0.001 0.000 0.272 38 L C 0.526 177.433 176.870 0.062 0.000 1.161 38 L CA 0.392 55.261 54.840 0.048 0.000 0.845 38 L CB 0.846 42.923 42.059 0.029 0.000 1.119 38 L HN 0.403 nan 8.230 nan 0.000 0.464 39 Q N 3.520 123.368 119.800 0.080 0.000 2.340 39 Q HA 0.198 4.537 4.340 -0.001 0.000 0.259 39 Q C -0.824 175.259 176.000 0.139 0.000 0.964 39 Q CA -0.829 55.030 55.803 0.092 0.000 0.900 39 Q CB 0.966 29.737 28.738 0.056 0.000 1.228 39 Q HN 0.468 nan 8.270 nan 0.000 0.449 40 F N 3.723 123.688 119.950 0.025 0.000 2.557 40 F HA 0.026 4.553 4.527 -0.001 0.000 0.384 40 F C 0.701 176.524 175.800 0.037 0.000 1.057 40 F CA 0.633 58.655 58.000 0.037 0.000 1.169 40 F CB 1.088 40.108 39.000 0.034 0.000 1.070 40 F HN 0.617 nan 8.300 nan 0.000 0.554 41 S N 5.823 121.216 115.700 -0.513 0.000 2.444 41 S HA 0.285 4.755 4.470 -0.001 0.000 0.223 41 S C 0.192 174.331 174.600 -0.768 0.000 1.054 41 S CA 0.438 58.354 58.200 -0.474 0.000 0.947 41 S CB 0.057 63.131 63.200 -0.211 0.000 0.850 41 S HN 0.834 nan 8.310 nan 0.000 0.527 42 R N -0.413 119.592 120.500 -0.825 0.000 2.753 42 R HA 0.446 4.785 4.340 -0.001 0.000 0.272 42 R C -2.084 174.122 176.300 -0.155 0.000 1.034 42 R CA -0.860 54.899 56.100 -0.568 0.000 0.869 42 R CB 0.159 30.315 30.300 -0.240 0.000 1.264 42 R HN 0.202 nan 8.270 nan 0.000 0.481 43 L N 3.412 124.691 121.223 0.092 0.000 2.295 43 L HA 0.229 4.569 4.340 -0.001 0.000 0.288 43 L C 0.890 177.819 176.870 0.098 0.000 1.079 43 L CA 0.018 54.982 54.840 0.207 0.000 0.830 43 L CB 1.541 43.754 42.059 0.255 0.000 1.200 43 L HN 0.723 nan 8.230 nan 0.000 0.438 44 V N 2.257 122.218 119.914 0.079 0.000 2.535 44 V HA 0.247 4.366 4.120 -0.001 0.000 0.246 44 V C 0.659 176.785 176.094 0.054 0.000 1.045 44 V CA 1.041 63.370 62.300 0.048 0.000 1.058 44 V CB -0.376 31.466 31.823 0.031 0.000 0.689 44 V HN 0.811 nan 8.190 nan 0.000 0.461 45 K N -0.028 120.414 120.400 0.070 0.000 2.562 45 K HA 0.772 5.091 4.320 -0.001 0.000 0.267 45 K C -1.389 175.266 176.600 0.091 0.000 0.938 45 K CA 0.168 56.495 56.287 0.067 0.000 0.840 45 K CB 1.961 34.491 32.500 0.049 0.000 1.390 45 K HN 0.595 nan 8.250 nan 0.000 0.428 46 A N 3.040 125.916 122.820 0.094 0.000 2.455 46 A HA 0.819 5.138 4.320 -0.001 0.000 0.300 46 A C -1.490 176.162 177.584 0.113 0.000 1.040 46 A CA -0.745 51.367 52.037 0.125 0.000 0.697 46 A CB 1.211 20.293 19.000 0.138 0.000 1.265 46 A HN 0.577 nan 8.150 nan 0.000 0.407 47 K N 0.829 121.313 120.400 0.140 0.000 2.469 47 K HA 0.572 4.891 4.320 -0.001 0.000 0.254 47 K C -1.061 175.614 176.600 0.125 0.000 0.939 47 K CA -0.614 55.725 56.287 0.087 0.000 0.812 47 K CB 2.599 35.105 32.500 0.010 0.000 1.301 47 K HN 0.886 nan 8.250 nan 0.000 0.433 48 Q N 1.220 121.047 119.800 0.046 0.000 2.394 48 Q HA 0.421 4.761 4.340 -0.001 0.000 0.273 48 Q C -1.403 174.581 176.000 -0.028 0.000 1.089 48 Q CA -1.064 54.733 55.803 -0.011 0.000 0.812 48 Q CB 2.760 31.441 28.738 -0.096 0.000 1.353 48 Q HN 0.481 nan 8.270 nan 0.000 0.438 49 Q N 1.709 121.502 119.800 -0.013 0.000 2.305 49 Q HA 0.432 4.771 4.340 -0.001 0.000 0.271 49 Q C -1.625 174.371 176.000 -0.006 0.000 1.046 49 Q CA -0.778 55.023 55.803 -0.004 0.000 0.798 49 Q CB 2.506 31.274 28.738 0.049 0.000 1.286 49 Q HN 0.659 nan 8.270 nan 0.000 0.435 50 V N 4.877 124.791 119.914 -0.000 0.000 2.508 50 V HA 0.271 4.390 4.120 -0.001 0.000 0.281 50 V C 0.684 176.796 176.094 0.030 0.000 1.041 50 V CA 0.108 62.423 62.300 0.025 0.000 1.016 50 V CB 0.501 32.338 31.823 0.024 0.000 0.984 50 V HN 0.682 nan 8.190 nan 0.000 0.478 51 V N 2.146 122.099 119.914 0.064 0.000 5.269 51 V HA 0.599 4.719 4.120 -0.001 0.000 0.294 51 V C 0.397 176.590 176.094 0.165 0.000 1.520 51 V CA -0.366 61.962 62.300 0.046 0.000 0.796 51 V CB 1.452 33.225 31.823 -0.084 0.000 1.354 51 V HN 0.602 nan 8.190 nan 0.000 0.438 52 S N 0.776 116.632 115.700 0.260 0.000 2.701 52 S HA 0.586 5.055 4.470 -0.001 0.000 0.317 52 S C 0.339 175.339 174.600 0.666 0.000 1.149 52 S CA 0.870 59.329 58.200 0.431 0.000 1.052 52 S CB -1.381 62.113 63.200 0.490 0.000 1.257 52 S HN 2.494 nan 8.310 nan 0.000 0.532 53 G N 4.324 113.479 108.800 0.591 0.000 2.445 53 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.212 53 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.212 53 G C -0.909 174.198 174.900 0.346 0.000 1.217 53 G CA -0.306 45.143 45.100 0.582 0.000 1.002 53 G HN 0.809 nan 8.290 nan 0.000 0.574 54 I N 0.029 120.777 120.570 0.296 0.000 2.545 54 I HA 0.607 4.777 4.170 -0.001 0.000 0.292 54 I C -0.229 175.969 176.117 0.136 0.000 1.040 54 I CA -0.768 60.605 61.300 0.121 0.000 1.068 54 I CB 2.041 40.027 38.000 -0.023 0.000 1.251 54 I HN 0.580 nan 8.210 nan 0.000 0.424 55 M N 6.199 125.801 119.600 0.003 0.000 2.101 55 M HA 0.383 4.862 4.480 -0.001 0.000 0.340 55 M C -1.046 175.244 176.300 -0.017 0.000 1.057 55 M CA -0.088 55.216 55.300 0.006 0.000 0.984 55 M CB 0.386 32.933 32.600 -0.088 0.000 1.560 55 M HN 0.373 nan 8.290 nan 0.000 0.435 56 H N 4.576 123.712 119.070 0.111 0.000 2.517 56 H HA 0.297 4.852 4.556 -0.001 0.000 0.317 56 H C -0.654 174.721 175.328 0.080 0.000 1.080 56 H CA -0.131 56.002 56.048 0.142 0.000 1.301 56 H CB 0.688 30.523 29.762 0.121 0.000 1.425 56 H HN 0.618 nan 8.280 nan 0.000 0.471 57 H N 4.827 123.989 119.070 0.153 0.000 2.661 57 H HA 0.229 4.785 4.556 -0.001 0.000 0.290 57 H C -0.119 175.277 175.328 0.114 0.000 1.082 57 H CA -0.407 55.707 56.048 0.109 0.000 1.234 57 H CB 0.963 30.761 29.762 0.060 0.000 1.387 57 H HN 0.344 nan 8.280 nan 0.000 0.476 58 L N 3.031 124.365 121.223 0.184 0.000 2.307 58 L HA 0.303 4.643 4.340 -0.001 0.000 0.284 58 L C 0.388 177.320 176.870 0.103 0.000 1.023 58 L CA -0.637 54.292 54.840 0.149 0.000 0.810 58 L CB 1.725 43.870 42.059 0.143 0.000 1.231 58 L HN 0.402 nan 8.230 nan 0.000 0.423 59 T N 2.798 117.411 114.554 0.098 0.000 2.743 59 T HA 0.414 4.763 4.350 -0.001 0.000 0.292 59 T C -0.455 174.302 174.700 0.094 0.000 0.972 59 T CA -0.311 61.829 62.100 0.066 0.000 0.967 59 T CB 1.664 70.562 68.868 0.051 0.000 0.926 59 T HN 0.307 nan 8.240 nan 0.000 0.459 60 V N 3.533 123.506 119.914 0.099 0.000 2.656 60 V HA 0.504 4.623 4.120 -0.001 0.000 0.307 60 V C -0.452 175.734 176.094 0.153 0.000 1.051 60 V CA -0.950 61.454 62.300 0.173 0.000 0.893 60 V CB 1.805 33.798 31.823 0.283 0.000 0.999 60 V HN 0.920 nan 8.190 nan 0.000 0.426 61 E N 4.956 125.216 120.200 0.101 0.000 2.200 61 E HA 0.596 4.945 4.350 -0.001 0.000 0.283 61 E C -0.786 175.852 176.600 0.063 0.000 1.015 61 E CA -0.406 56.032 56.400 0.063 0.000 0.819 61 E CB 1.743 31.436 29.700 -0.011 0.000 1.081 61 E HN 0.769 nan 8.360 nan 0.000 0.397 62 V N 1.533 121.529 119.914 0.137 0.000 3.164 62 V HA 0.655 4.775 4.120 -0.001 0.000 0.313 62 V C -0.653 175.505 176.094 0.108 0.000 1.188 62 V CA -1.006 61.372 62.300 0.129 0.000 1.058 62 V CB 1.567 33.496 31.823 0.175 0.000 1.110 62 V HN 0.612 nan 8.190 nan 0.000 0.453 63 I N 1.437 122.060 120.570 0.090 0.000 2.389 63 I HA 0.547 4.716 4.170 -0.001 0.000 0.288 63 I C -0.307 175.866 176.117 0.093 0.000 0.999 63 I CA 0.034 61.378 61.300 0.074 0.000 1.129 63 I CB 1.638 39.663 38.000 0.040 0.000 1.288 63 I HN 0.880 nan 8.210 nan 0.000 0.444 64 E N 5.724 125.988 120.200 0.107 0.000 2.186 64 E HA 0.438 4.787 4.350 -0.001 0.000 0.255 64 E C 0.371 177.018 176.600 0.079 0.000 0.881 64 E CA -0.458 56.010 56.400 0.114 0.000 0.752 64 E CB 1.197 31.006 29.700 0.181 0.000 1.176 64 E HN 0.879 nan 8.360 nan 0.000 0.421 65 G N 3.243 112.079 108.800 0.060 0.000 2.295 65 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.287 65 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.287 65 G C 0.895 175.816 174.900 0.035 0.000 1.055 65 G CA 0.424 45.551 45.100 0.044 0.000 0.922 65 G HN 1.412 nan 8.290 nan 0.000 0.503 66 G N -1.497 107.324 108.800 0.034 0.000 2.205 66 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.261 66 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.261 66 G C 0.362 175.277 174.900 0.026 0.000 0.980 66 G CA 1.209 46.325 45.100 0.026 0.000 0.632 66 G HN 1.200 nan 8.290 nan 0.000 0.533 67 K N 0.691 121.112 120.400 0.035 0.000 2.182 67 K HA 0.507 4.826 4.320 -0.001 0.000 0.262 67 K C -0.065 176.560 176.600 0.043 0.000 0.957 67 K CA -0.818 55.488 56.287 0.032 0.000 0.842 67 K CB 1.705 34.223 32.500 0.030 0.000 1.099 67 K HN 0.138 nan 8.250 nan 0.000 0.438 68 K N 2.302 122.719 120.400 0.029 0.000 2.368 68 K HA 0.107 4.426 4.320 -0.001 0.000 0.282 68 K C -0.339 176.284 176.600 0.038 0.000 1.035 68 K CA 0.231 56.538 56.287 0.032 0.000 0.973 68 K CB 0.596 33.102 32.500 0.011 0.000 0.957 68 K HN 0.381 nan 8.250 nan 0.000 0.474 69 K N 1.709 122.153 120.400 0.073 0.000 2.527 69 K HA 0.351 4.671 4.320 -0.001 0.000 0.260 69 K C -1.599 175.044 176.600 0.072 0.000 0.937 69 K CA -0.753 55.560 56.287 0.044 0.000 0.826 69 K CB 1.849 34.391 32.500 0.070 0.000 1.359 69 K HN 0.266 nan 8.250 nan 0.000 0.434 70 V N 4.081 123.959 119.914 -0.060 0.000 2.398 70 V HA 0.447 4.567 4.120 -0.001 0.000 0.286 70 V C -1.127 174.864 176.094 -0.172 0.000 1.026 70 V CA -0.521 61.762 62.300 -0.028 0.000 0.868 70 V CB 0.913 32.709 31.823 -0.044 0.000 0.982 70 V HN 0.643 nan 8.190 nan 0.000 0.443 71 Y N 1.851 122.047 120.300 -0.173 0.000 2.524 71 Y HA 0.618 5.167 4.550 -0.001 0.000 0.344 71 Y C 0.075 175.778 175.900 -0.328 0.000 1.012 71 Y CA -0.948 56.943 58.100 -0.348 0.000 1.068 71 Y CB 2.008 40.033 38.460 -0.724 0.000 1.249 71 Y HN 0.587 nan 8.280 nan 0.000 0.468 72 E N 1.649 121.744 120.200 -0.176 0.000 2.133 72 E HA 0.682 5.031 4.350 -0.001 0.000 0.274 72 E C -1.533 174.948 176.600 -0.200 0.000 0.930 72 E CA -0.562 55.767 56.400 -0.120 0.000 0.770 72 E CB 1.008 30.674 29.700 -0.057 0.000 1.104 72 E HN 0.640 nan 8.360 nan 0.000 0.403 73 A N 4.882 127.636 122.820 -0.111 0.000 2.350 73 A HA 0.665 4.985 4.320 -0.001 0.000 0.324 73 A C -0.813 176.808 177.584 0.062 0.000 1.118 73 A CA -0.849 51.185 52.037 -0.005 0.000 0.783 73 A CB 0.904 19.972 19.000 0.114 0.000 1.236 73 A HN 0.577 nan 8.150 nan 0.000 0.457 74 K N 1.470 121.924 120.400 0.090 0.000 2.394 74 K HA 0.559 4.879 4.320 -0.001 0.000 0.260 74 K C -1.436 175.275 176.600 0.185 0.000 0.967 74 K CA -0.451 55.856 56.287 0.034 0.000 0.855 74 K CB 2.121 34.605 32.500 -0.026 0.000 1.101 74 K HN 0.397 nan 8.250 nan 0.000 0.433 75 V N 3.505 123.551 119.914 0.221 0.000 2.378 75 V HA 0.240 4.359 4.120 -0.001 0.000 0.288 75 V C -0.977 175.336 176.094 0.365 0.000 1.016 75 V CA -0.911 61.584 62.300 0.324 0.000 0.840 75 V CB 0.968 32.981 31.823 0.317 0.000 0.994 75 V HN 0.721 nan 8.190 nan 0.000 0.431 76 W N 6.822 128.190 121.300 0.113 0.000 2.342 76 W HA 0.635 5.295 4.660 -0.001 0.000 0.310 76 W C -0.843 175.680 176.519 0.005 0.000 1.128 76 W CA -1.028 56.331 57.345 0.022 0.000 1.322 76 W CB 1.099 30.521 29.460 -0.064 0.000 1.251 76 W HN 0.327 nan 8.180 nan 0.000 0.439 77 V N 7.244 127.304 119.914 0.243 0.000 2.398 77 V HA 0.309 4.429 4.120 -0.001 0.000 0.286 77 V C -0.190 175.794 176.094 -0.183 0.000 1.026 77 V CA -0.735 61.541 62.300 -0.040 0.000 0.868 77 V CB 1.535 33.409 31.823 0.085 0.000 0.982 77 V HN 0.351 nan 8.190 nan 0.000 0.443 78 Q N 2.831 122.324 119.800 -0.512 0.000 2.523 78 Q HA 0.473 4.812 4.340 -0.001 0.000 0.251 78 Q C 0.973 176.525 176.000 -0.746 0.000 1.033 78 Q CA -0.282 54.981 55.803 -0.901 0.000 0.746 78 Q CB 1.707 29.635 28.738 -1.349 0.000 1.189 78 Q HN 0.938 nan 8.270 nan 0.000 0.508 79 A N 2.186 124.845 122.820 -0.268 0.000 1.908 79 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 79 A C 1.577 179.133 177.584 -0.047 0.000 1.181 79 A CA 1.630 53.618 52.037 -0.081 0.000 0.627 79 A CB -0.706 18.352 19.000 0.098 0.000 0.818 79 A HN 0.976 nan 8.150 nan 0.000 0.445 80 W N -0.495 120.774 121.300 -0.050 0.000 2.421 80 W HA 0.101 4.761 4.660 0.000 0.000 0.270 80 W C 0.901 177.386 176.519 -0.058 0.000 1.233 80 W CA 0.912 58.231 57.345 -0.045 0.000 1.226 80 W CB -0.490 28.951 29.460 -0.031 0.000 1.121 80 W HN 0.140 nan 8.180 nan 0.000 0.579 81 L N 1.719 122.594 121.223 -0.581 0.000 2.640 81 L HA 0.196 4.536 4.340 -0.001 0.000 0.230 81 L C 0.907 177.584 176.870 -0.323 0.000 1.123 81 L CA 0.198 54.763 54.840 -0.458 0.000 0.900 81 L CB -0.948 40.700 42.059 -0.685 0.000 1.146 81 L HN 0.105 nan 8.230 nan 0.000 0.484 82 N N 0.362 118.894 118.700 -0.279 0.000 2.725 82 N HA -0.227 4.513 4.740 -0.001 0.000 0.249 82 N C -0.097 175.247 175.510 -0.275 0.000 1.103 82 N CA 0.809 53.727 53.050 -0.220 0.000 0.707 82 N CB -0.717 37.681 38.487 -0.149 0.000 1.043 82 N HN 0.336 nan 8.380 nan 0.000 0.553 83 S N 0.202 115.673 115.700 -0.382 0.000 2.509 83 S HA 0.616 5.086 4.470 -0.001 0.000 0.297 83 S C -0.696 173.663 174.600 -0.403 0.000 1.118 83 S CA -0.617 57.343 58.200 -0.400 0.000 1.074 83 S CB 1.141 64.034 63.200 -0.513 0.000 1.038 83 S HN 0.341 nan 8.310 nan 0.000 0.498 84 K N 3.373 123.564 120.400 -0.347 0.000 2.619 84 K HA 0.386 4.705 4.320 -0.001 0.000 0.251 84 K C -1.801 174.725 176.600 -0.124 0.000 0.987 84 K CA -0.495 55.581 56.287 -0.351 0.000 0.844 84 K CB 0.844 32.953 32.500 -0.651 0.000 1.237 84 K HN 0.655 nan 8.250 nan 0.000 0.447 85 K N 3.129 123.580 120.400 0.085 0.000 2.427 85 K HA 0.332 4.651 4.320 -0.001 0.000 0.252 85 K C -1.132 175.730 176.600 0.436 0.000 0.931 85 K CA -1.080 55.383 56.287 0.294 0.000 0.793 85 K CB 1.939 34.562 32.500 0.204 0.000 1.211 85 K HN 0.304 nan 8.250 nan 0.000 0.426 86 L N 3.483 124.921 121.223 0.358 0.000 2.407 86 L HA 0.146 4.485 4.340 -0.001 0.000 0.282 86 L C 0.789 177.823 176.870 0.273 0.000 1.110 86 L CA 0.593 55.580 54.840 0.244 0.000 0.863 86 L CB -0.046 42.018 42.059 0.009 0.000 1.207 86 L HN 0.708 nan 8.230 nan 0.000 0.454 87 H N 3.248 122.433 119.070 0.193 0.000 2.465 87 H HA 0.320 4.876 4.556 -0.000 0.000 0.289 87 H C 0.019 175.409 175.328 0.104 0.000 1.022 87 H CA 1.172 57.310 56.048 0.149 0.000 1.340 87 H CB 0.569 30.395 29.762 0.108 0.000 1.437 87 H HN 0.764 nan 8.280 nan 0.000 0.539 88 E N -1.042 119.227 120.200 0.114 0.000 2.390 88 E HA 0.305 4.654 4.350 -0.001 0.000 0.280 88 E C -1.926 174.794 176.600 0.200 0.000 0.992 88 E CA -0.845 55.596 56.400 0.067 0.000 0.790 88 E CB 1.697 31.397 29.700 -0.001 0.000 1.248 88 E HN 0.077 nan 8.360 nan 0.000 0.447 89 F N 2.402 122.354 119.950 0.004 0.000 2.722 89 F HA 0.424 4.950 4.527 -0.001 0.000 0.336 89 F C -1.425 174.392 175.800 0.028 0.000 1.216 89 F CA -0.028 57.962 58.000 -0.017 0.000 1.065 89 F CB 1.460 40.395 39.000 -0.107 0.000 1.325 89 F HN 0.464 nan 8.300 nan 0.000 0.524 90 S N 6.009 121.662 115.700 -0.079 0.000 2.565 90 S HA 0.669 5.139 4.470 -0.001 0.000 0.274 90 S C -3.304 171.243 174.600 -0.089 0.000 1.144 90 S CA -1.319 56.912 58.200 0.052 0.000 0.849 90 S CB 2.348 65.571 63.200 0.039 0.000 1.103 90 S HN 0.372 nan 8.310 nan 0.000 0.455 91 P HA 0.000 nan 4.420 nan 0.000 0.216 91 P CA 0.000 62.795 63.100 -0.508 0.000 0.800 91 P CB 0.000 31.420 31.700 -0.467 0.000 0.726