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 1nr4_1_F DATA FIRST_RESID 6 DATA SEQUENCE VGREccLEYF KGAIPLRKLK TWYQTSEDcS RDAIVFVTVQ GRAIcSDPNN DATA SEQUENCE KRVKNAVKYL QSLERS 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.092 176.094 -0.003 0.000 1.182 6 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 6 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 7 G N 1.403 110.201 108.800 -0.003 0.000 2.356 7 G HA2 0.626 4.585 3.960 -0.001 0.000 0.322 7 G HA3 0.626 4.585 3.960 -0.001 0.000 0.322 7 G C -0.649 174.256 174.900 0.007 0.000 1.125 7 G CA -0.575 44.526 45.100 0.001 0.000 0.885 7 G HN 0.481 nan 8.290 nan 0.000 0.467 8 R N 0.732 121.239 120.500 0.011 0.000 2.491 8 R HA 0.195 4.534 4.340 -0.001 0.000 0.283 8 R C 0.644 176.959 176.300 0.025 0.000 1.072 8 R CA -0.507 55.604 56.100 0.018 0.000 1.048 8 R CB 0.320 30.629 30.300 0.015 0.000 0.983 8 R HN 0.807 nan 8.270 nan 0.000 0.450 9 E N 2.174 122.397 120.200 0.039 0.000 2.202 9 E HA 0.478 4.827 4.350 -0.001 0.000 0.272 9 E C -0.965 175.661 176.600 0.043 0.000 0.951 9 E CA -0.866 55.564 56.400 0.050 0.000 0.813 9 E CB 1.226 30.977 29.700 0.086 0.000 1.151 9 E HN 0.362 nan 8.360 nan 0.000 0.398 10 c N 2.228 120.849 118.600 0.035 0.000 2.563 10 c HA 0.443 5.012 4.570 -0.001 0.000 0.314 10 c C -0.143 173.960 174.090 0.020 0.000 1.199 10 c CA -0.970 55.371 56.329 0.021 0.000 1.564 10 c CB 1.097 43.612 42.510 0.009 0.000 2.173 10 c HN 0.941 nan 8.230 nan 0.000 0.485 11 c N 5.391 123.995 118.600 0.008 0.000 2.281 11 c HA 0.299 4.868 4.570 -0.001 0.000 0.336 11 c C 1.658 175.729 174.090 -0.031 0.000 1.217 11 c CA -0.395 55.937 56.329 0.004 0.000 1.730 11 c CB -1.295 41.225 42.510 0.017 0.000 2.338 11 c HN 0.931 nan 8.230 nan 0.000 0.521 12 L N 3.947 125.165 121.223 -0.008 0.000 2.017 12 L HA 0.022 4.361 4.340 -0.001 0.000 0.208 12 L C 1.328 178.165 176.870 -0.055 0.000 1.073 12 L CA 1.878 56.705 54.840 -0.021 0.000 0.745 12 L CB -0.875 41.188 42.059 0.006 0.000 0.894 12 L HN 0.866 nan 8.230 nan 0.000 0.432 13 E N -2.852 117.323 120.200 -0.042 0.000 2.401 13 E HA 0.216 4.566 4.350 -0.001 0.000 0.280 13 E C -1.387 175.226 176.600 0.021 0.000 1.039 13 E CA -0.786 55.553 56.400 -0.102 0.000 0.814 13 E CB 0.533 30.201 29.700 -0.054 0.000 1.275 13 E HN -0.030 nan 8.360 nan 0.000 0.448 14 Y N 0.690 121.029 120.300 0.065 0.000 2.480 14 Y HA 0.129 4.678 4.550 -0.002 0.000 0.338 14 Y C 0.608 176.595 175.900 0.145 0.000 1.220 14 Y CA -0.818 57.343 58.100 0.102 0.000 1.430 14 Y CB 0.420 38.924 38.460 0.074 0.000 1.311 14 Y HN 0.441 nan 8.280 nan 0.000 0.575 15 F N 3.621 123.696 119.950 0.209 0.000 2.506 15 F HA 0.189 4.716 4.527 -0.001 0.000 0.351 15 F C -0.363 175.498 175.800 0.102 0.000 1.136 15 F CA -0.755 57.321 58.000 0.127 0.000 1.298 15 F CB 0.357 39.428 39.000 0.118 0.000 1.145 15 F HN 0.340 nan 8.300 nan 0.000 0.593 16 K N 3.999 123.960 120.400 -0.732 0.000 2.292 16 K HA 0.684 5.003 4.320 -0.001 0.000 0.257 16 K C -0.092 175.941 176.600 -0.945 0.000 0.940 16 K CA -0.366 55.585 56.287 -0.560 0.000 0.811 16 K CB 1.476 33.777 32.500 -0.332 0.000 1.120 16 K HN 1.017 nan 8.250 nan 0.000 0.428 17 G N 1.038 109.566 108.800 -0.452 0.000 2.434 17 G HA2 0.154 4.113 3.960 -0.001 0.000 0.671 17 G HA3 0.154 4.113 3.960 -0.001 0.000 0.671 17 G C -1.449 173.475 174.900 0.040 0.000 1.280 17 G CA -0.594 44.349 45.100 -0.261 0.000 0.975 17 G HN 0.706 nan 8.290 nan 0.000 0.510 18 A N -0.697 122.187 122.820 0.107 0.000 2.306 18 A HA 0.844 5.163 4.320 -0.001 0.000 0.314 18 A C 0.010 177.699 177.584 0.175 0.000 1.164 18 A CA -0.411 51.696 52.037 0.116 0.000 0.822 18 A CB 0.631 19.645 19.000 0.024 0.000 1.130 18 A HN 1.240 nan 8.150 nan 0.000 0.496 19 I N 2.620 123.217 120.570 0.044 0.000 2.378 19 I HA 0.336 4.505 4.170 -0.001 0.000 0.291 19 I C -2.200 173.844 176.117 -0.121 0.000 0.992 19 I CA -1.938 59.320 61.300 -0.069 0.000 1.154 19 I CB 1.782 39.638 38.000 -0.241 0.000 1.315 19 I HN 0.412 nan 8.210 nan 0.000 0.448 20 P HA 0.123 nan 4.420 nan 0.000 0.264 20 P C 0.857 178.062 177.300 -0.159 0.000 1.193 20 P CA -0.143 62.890 63.100 -0.112 0.000 0.763 20 P CB 0.661 32.317 31.700 -0.073 0.000 0.810 21 L N 2.650 123.737 121.223 -0.227 0.000 2.127 21 L HA -0.215 4.124 4.340 -0.001 0.000 0.211 21 L C 2.450 179.228 176.870 -0.153 0.000 1.089 21 L CA 1.548 56.196 54.840 -0.320 0.000 0.757 21 L CB -0.587 41.059 42.059 -0.689 0.000 0.899 21 L HN 0.502 nan 8.230 nan 0.000 0.434 22 R N 0.537 120.973 120.500 -0.106 0.000 2.237 22 R HA -0.132 4.208 4.340 -0.001 0.000 0.219 22 R C 1.641 177.946 176.300 0.008 0.000 1.080 22 R CA 0.980 57.071 56.100 -0.015 0.000 0.995 22 R CB -0.282 30.006 30.300 -0.019 0.000 0.875 22 R HN 0.316 nan 8.270 nan 0.000 0.462 23 K N 0.813 121.200 120.400 -0.022 0.000 2.426 23 K HA 0.187 4.507 4.320 -0.001 0.000 0.193 23 K C 0.118 176.724 176.600 0.009 0.000 1.028 23 K CA 0.090 56.370 56.287 -0.012 0.000 1.047 23 K CB 0.222 32.698 32.500 -0.039 0.000 0.821 23 K HN 0.177 nan 8.250 nan 0.000 0.513 24 L N 1.360 122.601 121.223 0.031 0.000 2.305 24 L HA 0.178 4.517 4.340 -0.001 0.000 0.281 24 L C 1.282 178.242 176.870 0.150 0.000 1.085 24 L CA -0.165 54.729 54.840 0.089 0.000 0.813 24 L CB 1.204 43.317 42.059 0.090 0.000 1.157 24 L HN -0.022 nan 8.230 nan 0.000 0.436 25 K N 1.124 121.617 120.400 0.156 0.000 2.240 25 K HA 0.144 4.464 4.320 -0.001 0.000 0.202 25 K C 0.585 177.286 176.600 0.169 0.000 1.053 25 K CA 0.500 56.869 56.287 0.137 0.000 0.973 25 K CB 0.795 33.355 32.500 0.100 0.000 0.924 25 K HN 0.672 nan 8.250 nan 0.000 0.477 26 T N -1.082 113.611 114.554 0.232 0.000 2.665 26 T HA 0.438 4.787 4.350 -0.001 0.000 0.303 26 T C -2.275 172.673 174.700 0.413 0.000 1.334 26 T CA -0.796 61.467 62.100 0.271 0.000 1.011 26 T CB 0.951 69.889 68.868 0.117 0.000 1.573 26 T HN 0.374 nan 8.240 nan 0.000 0.492 27 W N 1.494 122.885 121.300 0.152 0.000 3.137 27 W HA 0.688 5.348 4.660 -0.001 0.000 0.324 27 W C -2.446 174.145 176.519 0.121 0.000 1.253 27 W CA -1.325 56.045 57.345 0.042 0.000 1.183 27 W CB 0.204 29.613 29.460 -0.086 0.000 1.424 27 W HN 0.912 nan 8.180 nan 0.000 0.566 28 Y N -0.564 119.632 120.300 -0.175 0.000 2.725 28 Y HA 0.647 5.196 4.550 -0.001 0.000 0.333 28 Y C -1.785 174.095 175.900 -0.034 0.000 1.242 28 Y CA -1.443 56.408 58.100 -0.415 0.000 1.059 28 Y CB 1.636 39.897 38.460 -0.332 0.000 1.306 28 Y HN 0.626 nan 8.280 nan 0.000 0.454 29 Q N 1.955 121.785 119.800 0.051 0.000 2.263 29 Q HA 0.554 4.893 4.340 -0.001 0.000 0.266 29 Q C -1.456 174.615 176.000 0.118 0.000 1.002 29 Q CA -0.643 55.195 55.803 0.058 0.000 0.790 29 Q CB 2.335 31.180 28.738 0.179 0.000 1.272 29 Q HN 0.990 nan 8.270 nan 0.000 0.435 30 T N -0.133 114.485 114.554 0.107 0.000 2.949 30 T HA 0.868 5.218 4.350 -0.001 0.000 0.287 30 T C 0.075 174.816 174.700 0.068 0.000 1.034 30 T CA -0.221 61.941 62.100 0.104 0.000 1.018 30 T CB 1.677 70.623 68.868 0.130 0.000 1.135 30 T HN 0.610 nan 8.240 nan 0.000 0.532 31 S N -0.531 115.203 115.700 0.057 0.000 2.851 31 S HA 0.791 5.260 4.470 -0.001 0.000 0.313 31 S C -0.584 174.039 174.600 0.039 0.000 1.163 31 S CA -0.225 58.004 58.200 0.048 0.000 0.850 31 S CB 1.304 64.531 63.200 0.046 0.000 1.245 31 S HN 1.755 nan 8.310 nan 0.000 0.558 32 E N -0.537 119.683 120.200 0.033 0.000 9.140 32 E HA -0.233 4.116 4.350 -0.001 0.000 0.500 32 E C -1.416 175.198 176.600 0.023 0.000 1.410 32 E CA 0.149 56.565 56.400 0.025 0.000 2.471 32 E CB -1.561 28.153 29.700 0.023 0.000 1.023 32 E HN 0.736 nan 8.360 nan 0.000 0.270 33 D N 0.752 121.162 120.400 0.017 0.000 2.520 33 D HA 0.137 4.776 4.640 -0.001 0.000 0.243 33 D C 0.994 177.301 176.300 0.011 0.000 1.160 33 D CA 1.957 55.964 54.000 0.012 0.000 0.877 33 D CB 0.104 40.909 40.800 0.008 0.000 1.150 33 D HN 1.419 nan 8.370 nan 0.000 0.494 34 c N 1.862 120.465 118.600 0.004 0.000 5.461 34 c HA -0.256 4.314 4.570 -0.001 0.000 0.227 34 c C 2.002 176.092 174.090 -0.000 0.000 1.350 34 c CA 0.931 57.258 56.329 -0.004 0.000 1.285 34 c CB -2.899 39.610 42.510 -0.001 0.000 2.111 34 c HN 0.642 nan 8.230 nan 0.000 0.625 35 S N 1.119 116.829 115.700 0.016 0.000 2.461 35 S HA 0.127 4.596 4.470 -0.001 0.000 0.228 35 S C 1.101 175.724 174.600 0.038 0.000 1.005 35 S CA 1.207 59.425 58.200 0.030 0.000 0.942 35 S CB -0.646 62.580 63.200 0.044 0.000 0.776 35 S HN 1.110 nan 8.310 nan 0.000 0.514 36 R N 0.620 121.135 120.500 0.025 0.000 3.863 36 R HA -0.169 4.170 4.340 -0.001 0.000 0.313 36 R C -0.819 175.576 176.300 0.159 0.000 1.202 36 R CA 0.675 56.806 56.100 0.053 0.000 0.852 36 R CB -2.794 27.466 30.300 -0.066 0.000 1.292 36 R HN 0.463 nan 8.270 nan 0.000 0.519 37 D N -1.738 118.724 120.400 0.103 0.000 2.737 37 D HA -0.208 4.431 4.640 -0.001 0.000 0.233 37 D C 0.256 176.614 176.300 0.095 0.000 1.155 37 D CA 1.572 55.626 54.000 0.090 0.000 0.667 37 D CB -0.677 40.170 40.800 0.079 0.000 1.060 37 D HN 0.683 nan 8.370 nan 0.000 0.427 38 A N 0.211 123.103 122.820 0.120 0.000 2.445 38 A HA 0.390 4.709 4.320 -0.001 0.000 0.242 38 A C 0.608 178.161 177.584 -0.053 0.000 1.075 38 A CA -0.234 51.869 52.037 0.110 0.000 0.777 38 A CB 0.491 19.597 19.000 0.177 0.000 1.013 38 A HN 0.253 nan 8.150 nan 0.000 0.493 39 I N 2.829 123.317 120.570 -0.138 0.000 2.396 39 I HA 0.135 4.304 4.170 -0.001 0.000 0.289 39 I C -0.076 175.781 176.117 -0.433 0.000 1.056 39 I CA 0.180 61.312 61.300 -0.281 0.000 1.365 39 I CB 0.719 38.478 38.000 -0.402 0.000 1.407 39 I HN 0.254 nan 8.210 nan 0.000 0.509 40 V N 8.290 127.875 119.914 -0.549 0.000 2.350 40 V HA 0.322 4.441 4.120 -0.001 0.000 0.276 40 V C -0.041 175.766 176.094 -0.480 0.000 1.028 40 V CA -0.558 61.405 62.300 -0.562 0.000 0.860 40 V CB 0.873 32.145 31.823 -0.919 0.000 0.990 40 V HN 0.335 nan 8.190 nan 0.000 0.453 41 F N 3.575 123.509 119.950 -0.027 0.000 2.404 41 F HA 0.503 5.029 4.527 -0.001 0.000 0.345 41 F C 0.309 176.143 175.800 0.057 0.000 1.110 41 F CA -0.639 57.396 58.000 0.059 0.000 1.130 41 F CB 1.604 40.614 39.000 0.016 0.000 1.129 41 F HN 0.184 nan 8.300 nan 0.000 0.500 42 V N 2.459 122.551 119.914 0.297 0.000 2.394 42 V HA 0.320 4.439 4.120 -0.001 0.000 0.282 42 V C 0.217 176.410 176.094 0.165 0.000 1.031 42 V CA -0.831 61.591 62.300 0.202 0.000 0.881 42 V CB 1.407 33.344 31.823 0.191 0.000 0.982 42 V HN 0.878 nan 8.190 nan 0.000 0.451 43 T N 1.583 116.199 114.554 0.102 0.000 2.874 43 T HA 0.365 4.714 4.350 -0.001 0.000 0.281 43 T C 1.169 175.904 174.700 0.057 0.000 0.994 43 T CA -0.514 61.624 62.100 0.063 0.000 1.015 43 T CB 1.574 70.452 68.868 0.018 0.000 1.028 43 T HN 0.159 nan 8.240 nan 0.000 0.523 44 V N 1.250 121.191 119.914 0.045 0.000 2.490 44 V HA -0.111 4.008 4.120 -0.001 0.000 0.250 44 V C 2.490 178.602 176.094 0.030 0.000 1.061 44 V CA 1.527 63.851 62.300 0.040 0.000 1.064 44 V CB -0.766 31.078 31.823 0.035 0.000 0.670 44 V HN 0.792 nan 8.190 nan 0.000 0.461 45 Q N -0.168 119.646 119.800 0.024 0.000 2.365 45 Q HA 0.203 4.542 4.340 -0.001 0.000 0.203 45 Q C 1.621 177.634 176.000 0.022 0.000 0.929 45 Q CA 0.796 56.610 55.803 0.019 0.000 0.948 45 Q CB 0.173 28.919 28.738 0.013 0.000 1.043 45 Q HN 0.753 nan 8.270 nan 0.000 0.505 46 G N 1.495 110.313 108.800 0.030 0.000 2.149 46 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.235 46 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.235 46 G C -0.069 174.852 174.900 0.036 0.000 1.018 46 G CA -0.084 45.036 45.100 0.034 0.000 0.728 46 G HN 0.233 nan 8.290 nan 0.000 0.508 47 R N -0.434 120.087 120.500 0.035 0.000 2.787 47 R HA 0.805 5.144 4.340 -0.001 0.000 0.271 47 R C 0.068 176.398 176.300 0.050 0.000 0.993 47 R CA -0.125 55.995 56.100 0.034 0.000 0.993 47 R CB 1.716 32.025 30.300 0.015 0.000 1.155 47 R HN 0.564 nan 8.270 nan 0.000 0.486 48 A N 2.075 124.927 122.820 0.053 0.000 2.337 48 A HA 0.649 4.968 4.320 -0.001 0.000 0.329 48 A C -0.446 177.154 177.584 0.027 0.000 1.146 48 A CA -0.710 51.368 52.037 0.069 0.000 0.800 48 A CB 0.665 19.723 19.000 0.097 0.000 1.220 48 A HN 0.645 nan 8.150 nan 0.000 0.472 49 I N 2.614 123.201 120.570 0.029 0.000 2.448 49 I HA 0.229 4.398 4.170 -0.001 0.000 0.281 49 I C -0.100 176.056 176.117 0.065 0.000 1.027 49 I CA -0.495 60.790 61.300 -0.025 0.000 1.111 49 I CB 1.393 39.253 38.000 -0.234 0.000 1.236 49 I HN 0.804 nan 8.210 nan 0.000 0.452 50 c N 3.076 121.726 118.600 0.082 0.000 2.452 50 c HA 0.831 5.400 4.570 -0.001 0.000 0.379 50 c C 0.399 174.629 174.090 0.234 0.000 1.275 50 c CA -0.232 56.155 56.329 0.097 0.000 2.056 50 c CB 0.259 42.819 42.510 0.084 0.000 2.506 50 c HN 0.743 nan 8.230 nan 0.000 0.560 51 S N 0.889 116.695 115.700 0.177 0.000 2.564 51 S HA 0.395 4.864 4.470 -0.001 0.000 0.274 51 S C -1.108 173.365 174.600 -0.212 0.000 1.124 51 S CA -0.318 57.965 58.200 0.138 0.000 0.869 51 S CB 1.433 64.765 63.200 0.220 0.000 1.105 51 S HN 0.937 nan 8.310 nan 0.000 0.472 52 D N 3.022 123.073 120.400 -0.582 0.000 2.363 52 D HA 0.143 4.782 4.640 -0.001 0.000 0.263 52 D C -1.225 174.793 176.300 -0.470 0.000 1.258 52 D CA -1.652 51.681 54.000 -1.112 0.000 0.907 52 D CB 0.949 41.313 40.800 -0.727 0.000 1.107 52 D HN 0.089 nan 8.370 nan 0.000 0.495 53 P HA -0.078 nan 4.420 nan 0.000 0.226 53 P C 0.375 177.593 177.300 -0.137 0.000 1.153 53 P CA 0.568 63.558 63.100 -0.183 0.000 0.777 53 P CB 0.458 32.095 31.700 -0.105 0.000 0.794 54 N N -0.612 117.999 118.700 -0.148 0.000 2.280 54 N HA 0.004 4.743 4.740 -0.001 0.000 0.192 54 N C 0.566 176.028 175.510 -0.080 0.000 1.109 54 N CA 0.070 53.066 53.050 -0.090 0.000 0.855 54 N CB -0.230 38.220 38.487 -0.061 0.000 0.974 54 N HN 0.250 nan 8.380 nan 0.000 0.482 55 N N 1.962 120.602 118.700 -0.100 0.000 2.488 55 N HA -0.011 4.728 4.740 -0.001 0.000 0.274 55 N C 1.218 176.702 175.510 -0.044 0.000 1.111 55 N CA -0.004 53.006 53.050 -0.066 0.000 0.974 55 N CB 1.385 39.831 38.487 -0.068 0.000 1.089 55 N HN 0.149 nan 8.380 nan 0.000 0.465 56 K N 4.516 124.896 120.400 -0.034 0.000 2.057 56 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 56 K C 1.404 177.989 176.600 -0.024 0.000 1.049 56 K CA 1.065 57.335 56.287 -0.029 0.000 0.931 56 K CB -0.032 32.452 32.500 -0.026 0.000 0.714 56 K HN 0.510 nan 8.250 nan 0.000 0.440 57 R N 0.912 121.401 120.500 -0.019 0.000 2.096 57 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 57 R C 2.404 178.703 176.300 -0.003 0.000 1.127 57 R CA 1.421 57.509 56.100 -0.020 0.000 0.968 57 R CB -0.577 29.712 30.300 -0.019 0.000 0.861 57 R HN 0.048 nan 8.270 nan 0.000 0.440 58 V N 1.618 121.553 119.914 0.034 0.000 2.295 58 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 58 V C 2.148 178.295 176.094 0.089 0.000 1.049 58 V CA 1.771 64.152 62.300 0.136 0.000 1.024 58 V CB -0.407 31.491 31.823 0.125 0.000 0.648 58 V HN 0.295 nan 8.190 nan 0.000 0.447 59 K N 0.192 120.586 120.400 -0.011 0.000 2.032 59 K HA -0.210 4.109 4.320 -0.001 0.000 0.209 59 K C 2.035 178.602 176.600 -0.055 0.000 1.048 59 K CA 1.840 58.088 56.287 -0.065 0.000 0.927 59 K CB -0.354 32.107 32.500 -0.065 0.000 0.712 59 K HN 0.391 nan 8.250 nan 0.000 0.441 60 N N 0.635 119.318 118.700 -0.028 0.000 2.223 60 N HA -0.128 4.611 4.740 -0.001 0.000 0.185 60 N C 1.582 177.098 175.510 0.009 0.000 1.016 60 N CA 1.336 54.376 53.050 -0.016 0.000 0.863 60 N CB -0.266 38.207 38.487 -0.023 0.000 0.983 60 N HN 0.224 nan 8.380 nan 0.000 0.429 61 A N 0.354 123.178 122.820 0.007 0.000 1.929 61 A HA -0.007 4.312 4.320 -0.001 0.000 0.216 61 A C 2.425 180.082 177.584 0.122 0.000 1.176 61 A CA 0.839 52.891 52.037 0.024 0.000 0.628 61 A CB -0.611 18.281 19.000 -0.181 0.000 0.816 61 A HN 0.074 nan 8.150 nan 0.000 0.444 62 V N 0.383 120.315 119.914 0.030 0.000 2.282 62 V HA -0.333 3.787 4.120 -0.001 0.000 0.249 62 V C 2.458 178.423 176.094 -0.215 0.000 1.057 62 V CA 2.538 64.643 62.300 -0.326 0.000 1.032 62 V CB -0.727 30.665 31.823 -0.719 0.000 0.645 62 V HN 0.557 nan 8.190 nan 0.000 0.447 63 K N -1.095 119.245 120.400 -0.100 0.000 2.097 63 K HA -0.199 4.120 4.320 -0.001 0.000 0.206 63 K C 2.158 178.775 176.600 0.028 0.000 1.049 63 K CA 1.746 58.009 56.287 -0.040 0.000 0.933 63 K CB -0.414 32.074 32.500 -0.020 0.000 0.717 63 K HN 0.585 nan 8.250 nan 0.000 0.442 64 Y N 1.791 122.068 120.300 -0.037 0.000 2.081 64 Y HA -0.258 4.292 4.550 -0.001 0.000 0.280 64 Y C 1.664 177.580 175.900 0.027 0.000 1.163 64 Y CA 1.548 59.642 58.100 -0.010 0.000 1.135 64 Y CB -0.382 38.063 38.460 -0.025 0.000 0.970 64 Y HN -0.067 nan 8.280 nan 0.000 0.498 65 L N -0.056 121.056 121.223 -0.185 0.000 2.093 65 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 65 L C 2.594 179.435 176.870 -0.048 0.000 1.085 65 L CA 1.604 56.340 54.840 -0.172 0.000 0.755 65 L CB -0.658 41.512 42.059 0.186 0.000 0.904 65 L HN 0.319 nan 8.230 nan 0.000 0.435 66 Q N -0.568 119.250 119.800 0.029 0.000 2.084 66 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 66 Q C 2.384 178.386 176.000 0.003 0.000 0.978 66 Q CA 1.837 57.686 55.803 0.077 0.000 0.844 66 Q CB -0.090 28.694 28.738 0.077 0.000 0.898 66 Q HN 0.416 nan 8.270 nan 0.000 0.426 67 S N 0.714 116.386 115.700 -0.046 0.000 2.428 67 S HA -0.081 4.388 4.470 -0.001 0.000 0.230 67 S C 1.745 176.297 174.600 -0.080 0.000 1.014 67 S CA 0.497 58.670 58.200 -0.044 0.000 0.957 67 S CB -0.084 63.105 63.200 -0.019 0.000 0.784 67 S HN 0.198 nan 8.310 nan 0.000 0.499 68 L N 2.087 123.202 121.223 -0.179 0.000 2.093 68 L HA 0.002 4.341 4.340 -0.001 0.000 0.208 68 L C 2.074 178.894 176.870 -0.084 0.000 1.085 68 L CA 1.698 56.430 54.840 -0.180 0.000 0.755 68 L CB -0.571 41.264 42.059 -0.372 0.000 0.904 68 L HN 0.220 nan 8.230 nan 0.000 0.435 69 E N -0.640 119.528 120.200 -0.054 0.000 2.085 69 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 69 E C 1.998 178.593 176.600 -0.009 0.000 0.994 69 E CA 1.181 57.573 56.400 -0.013 0.000 0.801 69 E CB -0.089 29.624 29.700 0.021 0.000 0.743 69 E HN 0.429 nan 8.360 nan 0.000 0.453 70 R N 0.285 120.780 120.500 -0.008 0.000 2.339 70 R HA 0.024 4.363 4.340 -0.001 0.000 0.199 70 R C 0.394 176.691 176.300 -0.005 0.000 1.018 70 R CA 0.384 56.483 56.100 -0.002 0.000 1.036 70 R CB 0.106 30.408 30.300 0.004 0.000 0.899 70 R HN 0.065 nan 8.270 nan 0.000 0.473 71 S N 0.000 115.693 115.700 -0.011 0.000 2.498 71 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 71 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 71 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 71 S HN 0.000 nan 8.310 nan 0.000 0.517